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 2wtn_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMYIDCDGIK LNAYLDMPKN NPEKCPLCII IHGFTGHSEE RHIVAVQETL DATA SEQUENCE NEIGVATLRA DMYGHGKSDG KFEDHTLFKW LTNILAVVDY AKKLDFVTDI DATA SEQUENCE YMAGHSQGGL SVMLAAAMER DIIKALIPLS PAAMIPEIAR TGELLGLKFD DATA SEQUENCE PENIPDELDA WDGRKLKGNY VRVAQTIRVE DFVDKYTKPV LIVHGDQDEA DATA SEQUENCE VPYEASVAFS KQYKNCKLVT IPGDTHCYDH HLELVTEAVK EFMLEQIAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.441 177.584 -0.238 0.000 1.274 0 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 0 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 1 M N 0.911 120.286 119.600 -0.376 0.000 3.517 1 M HA 0.722 5.206 4.480 0.006 0.000 0.293 1 M C -2.278 173.729 176.300 -0.488 0.000 1.404 1 M CA -0.576 54.509 55.300 -0.358 0.000 0.837 1 M CB 0.930 33.435 32.600 -0.159 0.000 1.756 1 M HN 0.689 nan 8.290 nan 0.000 0.474 2 Y N 0.653 120.851 120.300 -0.171 0.000 2.376 2 Y HA 0.702 5.258 4.550 0.009 0.000 0.340 2 Y C -0.492 175.277 175.900 -0.219 0.000 0.965 2 Y CA -0.792 57.201 58.100 -0.179 0.000 1.078 2 Y CB 1.689 40.080 38.460 -0.115 0.000 1.193 2 Y HN 0.516 nan 8.280 nan 0.000 0.452 3 I N 2.932 123.453 120.570 -0.080 0.000 2.354 3 I HA 0.209 4.383 4.170 0.006 0.000 0.292 3 I C -0.412 175.678 176.117 -0.047 0.000 0.989 3 I CA -0.684 60.516 61.300 -0.168 0.000 1.188 3 I CB 1.335 39.142 38.000 -0.321 0.000 1.342 3 I HN 0.541 nan 8.210 nan 0.000 0.457 4 D N 5.150 125.540 120.400 -0.016 0.000 2.304 4 D HA 0.222 4.866 4.640 0.006 0.000 0.250 4 D C -1.109 175.195 176.300 0.007 0.000 1.107 4 D CA 0.060 54.055 54.000 -0.008 0.000 0.885 4 D CB 1.073 41.877 40.800 0.006 0.000 1.192 4 D HN 0.538 nan 8.370 nan 0.000 0.436 5 C N 4.990 124.296 119.300 0.010 0.000 2.547 5 C HA 0.300 4.763 4.460 0.006 0.000 0.327 5 C C -0.606 174.409 174.990 0.041 0.000 1.076 5 C CA -0.609 58.428 59.018 0.032 0.000 1.390 5 C CB -0.821 26.943 27.740 0.041 0.000 1.918 5 C HN 0.772 nan 8.230 nan 0.000 0.438 6 D N 3.879 124.299 120.400 0.034 0.000 2.792 6 D HA -0.196 4.448 4.640 0.006 0.000 0.231 6 D C 1.301 177.618 176.300 0.028 0.000 1.160 6 D CA 2.182 56.202 54.000 0.034 0.000 0.697 6 D CB -1.126 39.702 40.800 0.046 0.000 1.070 6 D HN 1.623 nan 8.370 nan 0.000 0.426 7 G N -0.987 107.819 108.800 0.010 0.000 2.258 7 G HA2 -0.301 3.663 3.960 0.006 0.000 0.233 7 G HA3 -0.301 3.663 3.960 0.006 0.000 0.233 7 G C 0.357 175.240 174.900 -0.028 0.000 1.006 7 G CA 0.119 45.213 45.100 -0.011 0.000 0.620 7 G HN 0.436 nan 8.290 nan 0.000 0.511 8 I N 2.377 122.947 120.570 0.001 0.000 2.436 8 I HA 0.167 4.341 4.170 0.006 0.000 0.289 8 I C 0.784 176.866 176.117 -0.058 0.000 1.083 8 I CA 0.087 61.374 61.300 -0.022 0.000 1.372 8 I CB 0.705 38.743 38.000 0.063 0.000 1.408 8 I HN 0.156 nan 8.210 nan 0.000 0.516 9 K N 7.274 127.591 120.400 -0.138 0.000 2.379 9 K HA 0.350 4.673 4.320 0.006 0.000 0.284 9 K C -0.619 175.954 176.600 -0.045 0.000 1.044 9 K CA -0.240 55.943 56.287 -0.174 0.000 0.974 9 K CB 0.676 32.848 32.500 -0.546 0.000 0.962 9 K HN 0.440 nan 8.250 nan 0.000 0.474 10 L N 3.266 124.503 121.223 0.023 0.000 2.272 10 L HA 0.222 4.566 4.340 0.006 0.000 0.289 10 L C 0.116 177.040 176.870 0.091 0.000 1.032 10 L CA -0.895 53.963 54.840 0.029 0.000 0.810 10 L CB 0.969 43.008 42.059 -0.034 0.000 1.205 10 L HN 0.594 nan 8.230 nan 0.000 0.422 11 N N 2.550 121.290 118.700 0.067 0.000 2.520 11 N HA 0.575 5.319 4.740 0.006 0.000 0.273 11 N C -0.820 174.521 175.510 -0.282 0.000 1.155 11 N CA 0.075 53.042 53.050 -0.138 0.000 0.967 11 N CB 1.027 39.436 38.487 -0.129 0.000 1.092 11 N HN 0.752 nan 8.380 nan 0.000 0.457 12 A N 2.561 125.091 122.820 -0.482 0.000 2.606 12 A HA 0.566 4.889 4.320 0.006 0.000 0.293 12 A C -2.008 175.175 177.584 -0.669 0.000 1.082 12 A CA -0.571 51.195 52.037 -0.453 0.000 0.685 12 A CB 0.862 19.713 19.000 -0.249 0.000 1.284 12 A HN 0.640 nan 8.150 nan 0.000 0.408 13 Y N 0.364 120.633 120.300 -0.051 0.000 2.338 13 Y HA 0.528 5.082 4.550 0.007 0.000 0.328 13 Y C -0.309 175.592 175.900 0.001 0.000 0.965 13 Y CA -0.614 57.465 58.100 -0.035 0.000 1.208 13 Y CB 1.825 40.268 38.460 -0.028 0.000 1.132 13 Y HN 0.553 nan 8.280 nan 0.000 0.469 14 L N 5.205 126.503 121.223 0.124 0.000 2.261 14 L HA 0.420 4.764 4.340 0.006 0.000 0.289 14 L C -0.702 176.220 176.870 0.086 0.000 1.059 14 L CA 0.012 54.928 54.840 0.127 0.000 0.816 14 L CB 0.166 42.316 42.059 0.151 0.000 1.191 14 L HN 0.522 nan 8.230 nan 0.000 0.431 15 D N 6.645 127.088 120.400 0.072 0.000 2.349 15 D HA 0.296 4.940 4.640 0.006 0.000 0.232 15 D C -0.154 176.135 176.300 -0.018 0.000 1.071 15 D CA -0.381 53.632 54.000 0.021 0.000 0.832 15 D CB 1.571 42.383 40.800 0.020 0.000 1.086 15 D HN 0.419 nan 8.370 nan 0.000 0.504 16 M N 1.987 121.542 119.600 -0.074 0.000 2.291 16 M HA 0.333 4.817 4.480 0.006 0.000 0.324 16 M C -2.199 174.056 176.300 -0.075 0.000 1.148 16 M CA -2.259 52.964 55.300 -0.128 0.000 1.104 16 M CB -0.079 32.399 32.600 -0.204 0.000 1.483 16 M HN -0.066 nan 8.290 nan 0.000 0.467 17 P HA 0.144 nan 4.420 nan 0.000 0.267 17 P C 0.708 177.979 177.300 -0.048 0.000 1.200 17 P CA 0.283 63.356 63.100 -0.044 0.000 0.772 17 P CB 0.225 31.906 31.700 -0.032 0.000 0.855 18 K N 2.885 123.264 120.400 -0.035 0.000 2.074 18 K HA -0.253 4.070 4.320 0.006 0.000 0.209 18 K C 1.427 178.007 176.600 -0.033 0.000 1.048 18 K CA 2.516 58.784 56.287 -0.032 0.000 0.926 18 K CB -2.171 30.315 32.500 -0.024 0.000 0.713 18 K HN 0.838 nan 8.250 nan 0.000 0.444 19 N N -0.457 118.226 118.700 -0.029 0.000 2.588 19 N HA -0.061 4.683 4.740 0.006 0.000 0.190 19 N C 0.651 176.141 175.510 -0.034 0.000 1.094 19 N CA 1.139 54.173 53.050 -0.026 0.000 0.921 19 N CB -1.242 37.234 38.487 -0.019 0.000 0.959 19 N HN 0.883 nan 8.380 nan 0.000 0.448 20 N N 0.181 118.850 118.700 -0.051 0.000 2.652 20 N HA -0.127 4.617 4.740 0.006 0.000 0.281 20 N C -2.228 173.247 175.510 -0.058 0.000 1.084 20 N CA 0.783 53.789 53.050 -0.073 0.000 0.775 20 N CB -1.906 36.541 38.487 -0.067 0.000 0.923 20 N HN 0.523 nan 8.380 nan 0.000 0.558 21 P HA 0.272 nan 4.420 nan 0.000 0.276 21 P C 0.390 177.687 177.300 -0.005 0.000 1.244 21 P CA -0.142 62.947 63.100 -0.018 0.000 0.801 21 P CB 1.023 32.723 31.700 0.000 0.000 1.006 22 E N -0.087 120.131 120.200 0.030 0.000 2.371 22 E HA -0.004 4.350 4.350 0.006 0.000 0.194 22 E C -0.055 176.620 176.600 0.126 0.000 1.012 22 E CA 0.675 57.114 56.400 0.065 0.000 0.860 22 E CB 0.258 29.987 29.700 0.049 0.000 0.811 22 E HN 0.205 nan 8.360 nan 0.000 0.502 23 K N 0.315 120.783 120.400 0.114 0.000 2.565 23 K HA 0.294 4.618 4.320 0.006 0.000 0.249 23 K C -1.058 175.627 176.600 0.141 0.000 0.958 23 K CA -0.539 55.834 56.287 0.143 0.000 0.806 23 K CB 1.326 33.878 32.500 0.087 0.000 1.194 23 K HN 0.119 nan 8.250 nan 0.000 0.434 24 C N 0.359 119.789 119.300 0.217 0.000 3.239 24 C HA 0.713 5.177 4.460 0.006 0.000 0.317 24 C C -2.897 172.226 174.990 0.221 0.000 1.310 24 C CA -2.235 56.892 59.018 0.182 0.000 1.371 24 C CB 1.614 29.440 27.740 0.142 0.000 1.714 24 C HN 0.471 nan 8.230 nan 0.000 0.473 25 P HA 0.484 nan 4.420 nan 0.000 0.274 25 P C -1.079 176.379 177.300 0.263 0.000 1.246 25 P CA -0.220 63.026 63.100 0.244 0.000 0.795 25 P CB 0.491 32.403 31.700 0.353 0.000 1.006 26 L N 1.615 123.006 121.223 0.280 0.000 2.356 26 L HA 0.507 4.851 4.340 0.006 0.000 0.277 26 L C -1.290 175.748 176.870 0.280 0.000 0.996 26 L CA -0.747 54.248 54.840 0.258 0.000 0.822 26 L CB 1.321 43.500 42.059 0.200 0.000 1.256 26 L HN 0.409 nan 8.230 nan 0.000 0.413 27 C N 6.410 125.837 119.300 0.212 0.000 2.303 27 C HA 0.605 5.069 4.460 0.006 0.000 0.326 27 C C 0.175 175.252 174.990 0.145 0.000 1.285 27 C CA -0.894 58.242 59.018 0.198 0.000 1.675 27 C CB -0.426 27.390 27.740 0.127 0.000 2.289 27 C HN 0.763 nan 8.230 nan 0.000 0.512 28 I N 6.999 127.646 120.570 0.129 0.000 2.395 28 I HA 0.375 4.549 4.170 0.006 0.000 0.289 28 I C -0.088 176.071 176.117 0.069 0.000 1.023 28 I CA 0.261 61.613 61.300 0.088 0.000 1.350 28 I CB 0.770 38.809 38.000 0.065 0.000 1.409 28 I HN 0.492 nan 8.210 nan 0.000 0.507 29 I N 7.083 127.687 120.570 0.057 0.000 2.436 29 I HA 0.410 4.584 4.170 0.006 0.000 0.289 29 I C -0.710 175.417 176.117 0.017 0.000 1.010 29 I CA -0.633 60.696 61.300 0.049 0.000 1.098 29 I CB 1.826 39.863 38.000 0.062 0.000 1.266 29 I HN 0.283 nan 8.210 nan 0.000 0.434 30 I N 5.579 126.140 120.570 -0.015 0.000 2.418 30 I HA 0.283 4.457 4.170 0.006 0.000 0.287 30 I C 0.046 176.110 176.117 -0.089 0.000 1.008 30 I CA -0.609 60.603 61.300 -0.146 0.000 1.104 30 I CB 1.072 38.962 38.000 -0.183 0.000 1.264 30 I HN 0.662 nan 8.210 nan 0.000 0.438 31 H N 4.078 123.173 119.070 0.043 0.000 2.548 31 H HA 0.756 5.316 4.556 0.006 0.000 0.366 31 H C 0.472 175.971 175.328 0.285 0.000 1.433 31 H CA -0.496 55.639 56.048 0.144 0.000 1.443 31 H CB 0.380 30.181 29.762 0.065 0.000 1.594 31 H HN 0.614 nan 8.280 nan 0.000 0.608 32 G N -1.128 108.006 108.800 0.556 0.000 2.642 32 G HA2 0.313 4.277 3.960 0.006 0.000 0.291 32 G HA3 0.313 4.277 3.960 0.006 0.000 0.291 32 G C -1.219 174.089 174.900 0.679 0.000 1.345 32 G CA -1.059 44.361 45.100 0.534 0.000 1.043 32 G HN 0.662 nan 8.290 nan 0.000 0.528 33 F N 1.315 121.455 119.950 0.316 0.000 2.543 33 F HA 0.299 4.830 4.527 0.006 0.000 0.375 33 F C 1.708 177.764 175.800 0.427 0.000 1.075 33 F CA 1.209 59.400 58.000 0.319 0.000 1.225 33 F CB 0.505 39.535 39.000 0.049 0.000 1.099 33 F HN 1.009 nan 8.300 nan 0.000 0.561 34 T N 1.449 116.260 114.554 0.428 0.000 7.578 34 T HA -0.213 4.141 4.350 0.006 0.000 0.299 34 T C 0.527 175.391 174.700 0.272 0.000 2.097 34 T CA 0.671 62.847 62.100 0.126 0.000 3.248 34 T CB -2.464 66.354 68.868 -0.083 0.000 2.014 34 T HN 1.298 nan 8.240 nan 0.000 1.198 35 G N 0.735 109.803 108.800 0.447 0.000 2.535 35 G HA2 0.655 4.618 3.960 0.006 0.000 0.282 35 G HA3 0.655 4.618 3.960 0.006 0.000 0.282 35 G C -0.255 174.536 174.900 -0.182 0.000 1.350 35 G CA -0.152 45.064 45.100 0.193 0.000 1.039 35 G HN 1.621 nan 8.290 nan 0.000 0.509 36 H N -5.053 113.807 119.070 -0.350 0.000 2.932 36 H HA 0.457 5.017 4.556 0.006 0.000 0.307 36 H C 0.392 175.609 175.328 -0.186 0.000 1.391 36 H CA -0.207 55.527 56.048 -0.523 0.000 1.130 36 H CB 0.670 30.304 29.762 -0.213 0.000 1.836 36 H HN 0.182 nan 8.280 nan 0.000 0.522 37 S N -0.648 115.113 115.700 0.101 0.000 2.555 37 S HA -0.053 4.421 4.470 0.006 0.000 0.230 37 S C 0.556 175.158 174.600 0.003 0.000 0.978 37 S CA 0.999 59.282 58.200 0.137 0.000 0.934 37 S CB -0.205 63.200 63.200 0.342 0.000 0.766 37 S HN 0.627 nan 8.310 nan 0.000 0.533 38 E N 0.781 121.055 120.200 0.122 0.000 2.476 38 E HA 0.112 4.466 4.350 0.006 0.000 0.196 38 E C -0.162 176.408 176.600 -0.051 0.000 1.029 38 E CA -0.118 56.288 56.400 0.009 0.000 0.896 38 E CB 0.355 30.081 29.700 0.044 0.000 1.012 38 E HN 0.578 nan 8.360 nan 0.000 0.475 39 E N 1.370 121.367 120.200 -0.338 0.000 2.418 39 E HA -0.018 4.336 4.350 0.006 0.000 0.261 39 E C 1.045 177.447 176.600 -0.330 0.000 1.070 39 E CA -0.100 56.065 56.400 -0.392 0.000 0.931 39 E CB 0.896 30.216 29.700 -0.633 0.000 0.954 39 E HN 0.099 nan 8.360 nan 0.000 0.439 40 R N 2.620 123.005 120.500 -0.192 0.000 2.096 40 R HA -0.226 4.118 4.340 0.006 0.000 0.240 40 R C 2.192 178.424 176.300 -0.113 0.000 1.139 40 R CA 2.188 58.232 56.100 -0.093 0.000 0.952 40 R CB -0.324 29.978 30.300 0.003 0.000 0.854 40 R HN 0.749 nan 8.270 nan 0.000 0.436 41 H N -0.474 118.558 119.070 -0.064 0.000 2.462 41 H HA -0.028 4.531 4.556 0.006 0.000 0.292 41 H C 2.016 177.315 175.328 -0.047 0.000 1.049 41 H CA 0.891 56.913 56.048 -0.043 0.000 1.334 41 H CB -0.122 29.608 29.762 -0.054 0.000 1.404 41 H HN 0.212 nan 8.280 nan 0.000 0.544 42 I N 1.392 121.666 120.570 -0.493 0.000 2.233 42 I HA -0.167 4.006 4.170 0.006 0.000 0.243 42 I C 2.733 178.776 176.117 -0.123 0.000 1.093 42 I CA 0.524 61.681 61.300 -0.237 0.000 1.380 42 I CB -0.827 37.017 38.000 -0.259 0.000 1.067 42 I HN 0.122 nan 8.210 nan 0.000 0.413 43 V N 1.486 121.310 119.914 -0.150 0.000 2.343 43 V HA -0.257 3.867 4.120 0.006 0.000 0.247 43 V C 2.844 178.900 176.094 -0.064 0.000 1.051 43 V CA 1.800 64.037 62.300 -0.105 0.000 1.036 43 V CB -1.060 30.694 31.823 -0.116 0.000 0.654 43 V HN 0.445 nan 8.190 nan 0.000 0.451 44 A N -0.323 122.467 122.820 -0.049 0.000 1.883 44 A HA -0.177 4.147 4.320 0.006 0.000 0.217 44 A C 2.400 179.974 177.584 -0.018 0.000 1.186 44 A CA 2.191 54.215 52.037 -0.022 0.000 0.624 44 A CB -0.734 18.266 19.000 0.000 0.000 0.822 44 A HN 0.331 nan 8.150 nan 0.000 0.444 45 V N 0.446 120.353 119.914 -0.012 0.000 2.295 45 V HA -0.289 3.835 4.120 0.006 0.000 0.246 45 V C 2.809 178.900 176.094 -0.005 0.000 1.049 45 V CA 2.243 64.540 62.300 -0.004 0.000 1.024 45 V CB -0.734 31.099 31.823 0.016 0.000 0.648 45 V HN 0.766 nan 8.190 nan 0.000 0.447 46 Q N 0.279 120.073 119.800 -0.010 0.000 2.061 46 Q HA -0.277 4.067 4.340 0.006 0.000 0.204 46 Q C 2.174 178.166 176.000 -0.013 0.000 0.984 46 Q CA 2.311 58.110 55.803 -0.006 0.000 0.846 46 Q CB -0.147 28.581 28.738 -0.017 0.000 0.902 46 Q HN 0.744 nan 8.270 nan 0.000 0.421 47 E N -0.494 119.692 120.200 -0.023 0.000 2.051 47 E HA -0.127 4.227 4.350 0.006 0.000 0.192 47 E C 2.045 178.635 176.600 -0.017 0.000 0.991 47 E CA 1.747 58.133 56.400 -0.023 0.000 0.799 47 E CB 0.003 29.686 29.700 -0.028 0.000 0.748 47 E HN 0.407 nan 8.360 nan 0.000 0.449 48 T N 1.470 116.014 114.554 -0.015 0.000 2.737 48 T HA -0.169 4.184 4.350 0.006 0.000 0.269 48 T C 1.888 176.579 174.700 -0.015 0.000 1.040 48 T CA 0.903 62.995 62.100 -0.014 0.000 1.142 48 T CB -0.171 68.689 68.868 -0.013 0.000 0.861 48 T HN 0.087 nan 8.240 nan 0.000 0.456 49 L N 0.659 121.873 121.223 -0.014 0.000 2.027 49 L HA -0.074 4.270 4.340 0.006 0.000 0.206 49 L C 2.459 179.320 176.870 -0.016 0.000 1.074 49 L CA 1.356 56.185 54.840 -0.019 0.000 0.745 49 L CB -0.606 41.446 42.059 -0.012 0.000 0.898 49 L HN 0.344 nan 8.230 nan 0.000 0.433 50 N N -0.225 118.469 118.700 -0.011 0.000 2.104 50 N HA -0.239 4.504 4.740 0.006 0.000 0.190 50 N C 1.578 177.079 175.510 -0.015 0.000 1.024 50 N CA 1.436 54.479 53.050 -0.011 0.000 0.853 50 N CB -0.054 38.425 38.487 -0.014 0.000 1.008 50 N HN 0.506 nan 8.380 nan 0.000 0.424 51 E N 1.382 121.573 120.200 -0.016 0.000 2.338 51 E HA -0.141 4.212 4.350 0.006 0.000 0.197 51 E C 1.520 178.111 176.600 -0.015 0.000 1.007 51 E CA 0.776 57.167 56.400 -0.015 0.000 0.849 51 E CB -0.395 29.297 29.700 -0.014 0.000 0.774 51 E HN 0.652 nan 8.360 nan 0.000 0.506 52 I N -3.076 117.483 120.570 -0.018 0.000 3.855 52 I HA 0.509 4.683 4.170 0.006 0.000 0.327 52 I C 1.105 177.210 176.117 -0.019 0.000 1.359 52 I CA 0.122 61.409 61.300 -0.021 0.000 1.142 52 I CB 0.534 38.518 38.000 -0.028 0.000 1.041 52 I HN 0.104 nan 8.210 nan 0.000 0.403 53 G N 1.124 109.916 108.800 -0.013 0.000 2.157 53 G HA2 -0.202 3.762 3.960 0.006 0.000 0.239 53 G HA3 -0.202 3.762 3.960 0.006 0.000 0.239 53 G C 0.060 174.966 174.900 0.010 0.000 0.982 53 G CA 0.016 45.114 45.100 -0.003 0.000 0.650 53 G HN 0.300 nan 8.290 nan 0.000 0.527 54 V N 1.546 121.461 119.914 0.001 0.000 2.383 54 V HA 0.729 4.853 4.120 0.006 0.000 0.275 54 V C 1.031 177.153 176.094 0.046 0.000 1.036 54 V CA -0.347 61.968 62.300 0.024 0.000 0.889 54 V CB 1.073 32.878 31.823 -0.029 0.000 0.985 54 V HN 1.051 nan 8.190 nan 0.000 0.459 55 A N 4.485 127.363 122.820 0.097 0.000 2.425 55 A HA 0.602 4.925 4.320 0.006 0.000 0.242 55 A C 0.628 178.286 177.584 0.124 0.000 1.077 55 A CA 0.117 52.216 52.037 0.103 0.000 0.781 55 A CB 0.178 19.290 19.000 0.186 0.000 1.020 55 A HN 1.003 nan 8.150 nan 0.000 0.494 56 T N -0.553 114.064 114.554 0.105 0.000 2.841 56 T HA 0.552 4.905 4.350 0.006 0.000 0.283 56 T C -0.851 173.930 174.700 0.134 0.000 1.000 56 T CA -0.549 61.615 62.100 0.107 0.000 0.977 56 T CB 1.261 70.170 68.868 0.069 0.000 0.979 56 T HN 0.834 nan 8.240 nan 0.000 0.446 57 L N 2.940 124.246 121.223 0.138 0.000 2.353 57 L HA 0.527 4.871 4.340 0.006 0.000 0.270 57 L C -0.314 176.619 176.870 0.106 0.000 1.003 57 L CA -0.677 54.243 54.840 0.134 0.000 0.862 57 L CB 0.793 42.942 42.059 0.151 0.000 1.221 57 L HN 0.662 nan 8.230 nan 0.000 0.430 58 R N 3.985 124.566 120.500 0.134 0.000 2.221 58 R HA 0.772 5.116 4.340 0.006 0.000 0.327 58 R C -0.496 175.878 176.300 0.123 0.000 1.033 58 R CA -0.293 55.895 56.100 0.147 0.000 0.887 58 R CB 1.255 31.681 30.300 0.209 0.000 1.057 58 R HN 0.715 nan 8.270 nan 0.000 0.455 59 A N 3.095 125.949 122.820 0.057 0.000 2.331 59 A HA 0.301 4.625 4.320 0.006 0.000 0.320 59 A C -0.933 176.677 177.584 0.044 0.000 1.138 59 A CA -0.921 51.111 52.037 -0.008 0.000 0.790 59 A CB 0.959 19.915 19.000 -0.072 0.000 1.206 59 A HN 0.560 nan 8.150 nan 0.000 0.470 60 D N 3.208 123.641 120.400 0.055 0.000 2.317 60 D HA 0.317 4.961 4.640 0.006 0.000 0.252 60 D C 0.422 176.743 176.300 0.035 0.000 1.174 60 D CA 0.183 54.274 54.000 0.153 0.000 0.866 60 D CB 0.816 41.666 40.800 0.084 0.000 1.127 60 D HN 0.364 nan 8.370 nan 0.000 0.467 61 M N 1.199 120.788 119.600 -0.019 0.000 2.197 61 M HA 0.109 4.593 4.480 0.006 0.000 0.305 61 M C 0.319 176.599 176.300 -0.033 0.000 1.162 61 M CA -0.689 54.338 55.300 -0.456 0.000 1.099 61 M CB 0.063 31.591 32.600 -1.787 0.000 1.430 61 M HN 0.395 nan 8.290 nan 0.000 0.481 62 Y N 0.590 120.840 120.300 -0.084 0.000 2.969 62 Y HA 0.077 4.629 4.550 0.003 0.000 0.339 62 Y C 1.308 177.459 175.900 0.419 0.000 1.272 62 Y CA 1.859 60.076 58.100 0.195 0.000 1.577 62 Y CB 0.156 38.781 38.460 0.274 0.000 1.234 62 Y HN 0.953 nan 8.280 nan 0.000 0.590 63 G N 3.043 111.875 108.800 0.054 0.000 2.166 63 G HA2 -0.328 3.635 3.960 0.006 0.000 0.260 63 G HA3 -0.328 3.635 3.960 0.006 0.000 0.260 63 G C -0.415 174.584 174.900 0.164 0.000 0.986 63 G CA 0.577 45.772 45.100 0.158 0.000 0.683 63 G HN 0.905 nan 8.290 nan 0.000 0.527 64 H N -1.472 117.672 119.070 0.122 0.000 2.834 64 H HA 0.623 5.183 4.556 0.005 0.000 0.369 64 H C 1.054 176.392 175.328 0.016 0.000 1.174 64 H CA 0.688 56.805 56.048 0.115 0.000 1.165 64 H CB 1.286 31.181 29.762 0.223 0.000 1.820 64 H HN 1.114 nan 8.280 nan 0.000 0.558 65 G N 1.035 109.879 108.800 0.073 0.000 2.611 65 G HA2 -0.365 3.598 3.960 0.006 0.000 0.301 65 G HA3 -0.365 3.598 3.960 0.006 0.000 0.301 65 G C 0.182 175.081 174.900 -0.002 0.000 1.233 65 G CA 0.727 45.840 45.100 0.023 0.000 0.993 65 G HN 0.637 nan 8.290 nan 0.000 0.553 66 K N 0.762 121.173 120.400 0.018 0.000 2.493 66 K HA 0.418 4.742 4.320 0.006 0.000 0.207 66 K C 0.601 177.239 176.600 0.063 0.000 1.033 66 K CA 0.192 56.495 56.287 0.026 0.000 1.161 66 K CB 0.677 33.191 32.500 0.024 0.000 0.873 66 K HN 0.291 nan 8.250 nan 0.000 0.491 67 S N 1.370 117.095 115.700 0.042 0.000 2.632 67 S HA 0.109 4.583 4.470 0.006 0.000 0.267 67 S C 0.116 174.683 174.600 -0.055 0.000 1.276 67 S CA -0.648 57.564 58.200 0.021 0.000 0.998 67 S CB 0.768 63.976 63.200 0.012 0.000 0.953 67 S HN 0.143 nan 8.310 nan 0.000 0.547 68 D N 0.604 120.933 120.400 -0.118 0.000 2.361 68 D HA 0.513 5.157 4.640 0.006 0.000 0.239 68 D C 0.681 176.738 176.300 -0.406 0.000 1.200 68 D CA 1.001 54.883 54.000 -0.197 0.000 0.915 68 D CB 0.253 40.942 40.800 -0.185 0.000 1.170 68 D HN 0.824 nan 8.370 nan 0.000 0.444 69 G N 0.349 108.897 108.800 -0.420 0.000 2.675 69 G HA2 -0.137 3.826 3.960 0.006 0.000 0.686 69 G HA3 -0.137 3.826 3.960 0.006 0.000 0.686 69 G C -0.786 173.959 174.900 -0.258 0.000 1.215 69 G CA -0.842 43.859 45.100 -0.665 0.000 0.777 69 G HN 0.423 nan 8.290 nan 0.000 0.638 70 K N 0.791 121.184 120.400 -0.012 0.000 2.174 70 K HA 0.443 4.767 4.320 0.006 0.000 0.275 70 K C 1.227 177.983 176.600 0.260 0.000 1.015 70 K CA -0.476 55.883 56.287 0.120 0.000 0.933 70 K CB 1.156 33.743 32.500 0.144 0.000 1.025 70 K HN 0.479 nan 8.250 nan 0.000 0.463 71 F N 3.484 123.484 119.950 0.084 0.000 2.087 71 F HA -0.308 4.223 4.527 0.007 0.000 0.299 71 F C 2.121 178.089 175.800 0.280 0.000 1.100 71 F CA 2.209 60.258 58.000 0.083 0.000 1.226 71 F CB 0.049 38.955 39.000 -0.156 0.000 0.983 71 F HN 0.737 nan 8.300 nan 0.000 0.479 72 E N -0.951 119.393 120.200 0.239 0.000 2.268 72 E HA -0.204 4.149 4.350 0.006 0.000 0.195 72 E C 1.109 177.746 176.600 0.062 0.000 0.995 72 E CA 1.425 57.912 56.400 0.145 0.000 0.836 72 E CB -0.594 29.224 29.700 0.197 0.000 0.763 72 E HN 0.466 nan 8.360 nan 0.000 0.491 73 D N 1.353 121.849 120.400 0.160 0.000 2.340 73 D HA -0.042 4.602 4.640 0.006 0.000 0.220 73 D C 0.606 176.933 176.300 0.044 0.000 1.039 73 D CA 0.247 54.331 54.000 0.140 0.000 0.866 73 D CB -0.215 40.744 40.800 0.266 0.000 0.913 73 D HN 0.460 nan 8.370 nan 0.000 0.523 74 H N 0.753 119.827 119.070 0.007 0.000 2.629 74 H HA 0.303 4.862 4.556 0.005 0.000 0.357 74 H C -0.038 175.212 175.328 -0.130 0.000 1.121 74 H CA 0.216 56.235 56.048 -0.048 0.000 1.406 74 H CB 1.116 31.023 29.762 0.242 0.000 1.456 74 H HN -0.087 nan 8.280 nan 0.000 0.579 75 T N 0.410 114.793 114.554 -0.284 0.000 2.812 75 T HA 0.290 4.643 4.350 0.006 0.000 0.294 75 T C 1.257 175.723 174.700 -0.390 0.000 1.159 75 T CA -1.001 60.793 62.100 -0.510 0.000 1.008 75 T CB 1.037 69.621 68.868 -0.473 0.000 1.289 75 T HN 0.529 nan 8.240 nan 0.000 0.514 76 L N -0.026 120.844 121.223 -0.587 0.000 2.201 76 L HA 0.080 4.424 4.340 0.006 0.000 0.212 76 L C 2.170 179.063 176.870 0.039 0.000 1.105 76 L CA 0.954 55.609 54.840 -0.307 0.000 0.775 76 L CB -0.528 41.286 42.059 -0.410 0.000 0.913 76 L HN 0.557 nan 8.230 nan 0.000 0.440 77 F N 0.688 120.551 119.950 -0.145 0.000 2.146 77 F HA -0.160 4.370 4.527 0.004 0.000 0.298 77 F C 2.440 178.233 175.800 -0.011 0.000 1.096 77 F CA 0.938 58.897 58.000 -0.069 0.000 1.275 77 F CB -0.824 38.127 39.000 -0.082 0.000 1.008 77 F HN -0.008 nan 8.300 nan 0.000 0.480 78 K N -1.239 119.265 120.400 0.173 0.000 2.026 78 K HA -0.222 4.102 4.320 0.006 0.000 0.208 78 K C 2.056 178.814 176.600 0.264 0.000 1.048 78 K CA 1.759 58.123 56.287 0.127 0.000 0.929 78 K CB -0.520 31.927 32.500 -0.088 0.000 0.713 78 K HN 0.160 nan 8.250 nan 0.000 0.439 79 W N 1.540 122.856 121.300 0.026 0.000 2.335 79 W HA -0.106 4.556 4.660 0.004 0.000 0.311 79 W C 1.896 178.422 176.519 0.012 0.000 1.213 79 W CA 0.876 58.237 57.345 0.028 0.000 1.274 79 W CB -0.809 28.654 29.460 0.006 0.000 1.148 79 W HN 0.004 nan 8.180 nan 0.000 0.498 80 L N -0.876 120.501 121.223 0.257 0.000 2.046 80 L HA -0.238 4.106 4.340 0.006 0.000 0.208 80 L C 2.319 179.242 176.870 0.089 0.000 1.077 80 L CA 1.760 56.682 54.840 0.136 0.000 0.747 80 L CB -1.422 40.712 42.059 0.125 0.000 0.896 80 L HN -0.081 nan 8.230 nan 0.000 0.432 81 T N -0.447 114.164 114.554 0.095 0.000 2.720 81 T HA -0.180 4.173 4.350 0.006 0.000 0.268 81 T C 1.598 176.327 174.700 0.049 0.000 1.037 81 T CA 1.810 63.945 62.100 0.059 0.000 1.144 81 T CB -0.426 68.476 68.868 0.056 0.000 0.864 81 T HN 0.440 nan 8.240 nan 0.000 0.444 82 N N 0.610 119.341 118.700 0.051 0.000 2.084 82 N HA -0.011 4.733 4.740 0.006 0.000 0.190 82 N C 1.841 177.340 175.510 -0.020 0.000 1.030 82 N CA 1.041 54.096 53.050 0.007 0.000 0.849 82 N CB -0.270 38.185 38.487 -0.054 0.000 1.012 82 N HN 0.312 nan 8.380 nan 0.000 0.423 83 I N 1.255 121.811 120.570 -0.022 0.000 2.286 83 I HA -0.251 3.923 4.170 0.006 0.000 0.248 83 I C 1.962 178.084 176.117 0.009 0.000 1.115 83 I CA 0.968 62.256 61.300 -0.021 0.000 1.392 83 I CB -0.270 37.720 38.000 -0.016 0.000 1.065 83 I HN 0.172 nan 8.210 nan 0.000 0.418 84 L N 0.489 121.726 121.223 0.022 0.000 2.083 84 L HA -0.198 4.146 4.340 0.006 0.000 0.209 84 L C 2.839 179.729 176.870 0.033 0.000 1.083 84 L CA 1.270 56.126 54.840 0.027 0.000 0.752 84 L CB -0.808 41.267 42.059 0.026 0.000 0.899 84 L HN 0.259 nan 8.230 nan 0.000 0.433 85 A N -0.326 122.513 122.820 0.032 0.000 1.930 85 A HA -0.098 4.226 4.320 0.006 0.000 0.217 85 A C 2.307 179.930 177.584 0.066 0.000 1.175 85 A CA 1.410 53.474 52.037 0.045 0.000 0.627 85 A CB -0.578 18.442 19.000 0.032 0.000 0.815 85 A HN 0.201 nan 8.150 nan 0.000 0.443 86 V N -0.516 119.422 119.914 0.040 0.000 2.453 86 V HA -0.169 3.954 4.120 0.006 0.000 0.247 86 V C 2.531 178.687 176.094 0.104 0.000 1.048 86 V CA 1.698 64.031 62.300 0.055 0.000 1.049 86 V CB -0.550 31.274 31.823 0.002 0.000 0.672 86 V HN 0.354 nan 8.190 nan 0.000 0.457 87 V N 0.233 120.185 119.914 0.064 0.000 2.343 87 V HA -0.244 3.880 4.120 0.006 0.000 0.247 87 V C 2.258 178.385 176.094 0.055 0.000 1.051 87 V CA 2.156 64.488 62.300 0.053 0.000 1.036 87 V CB -0.637 31.205 31.823 0.031 0.000 0.654 87 V HN 0.537 nan 8.190 nan 0.000 0.451 88 D N -1.342 119.096 120.400 0.063 0.000 2.178 88 D HA -0.163 4.481 4.640 0.006 0.000 0.202 88 D C 1.873 178.205 176.300 0.053 0.000 0.974 88 D CA 1.162 55.189 54.000 0.045 0.000 0.841 88 D CB -0.187 40.641 40.800 0.047 0.000 0.953 88 D HN 0.589 nan 8.370 nan 0.000 0.478 89 Y N 1.526 121.819 120.300 -0.012 0.000 2.163 89 Y HA -0.144 4.409 4.550 0.006 0.000 0.288 89 Y C 2.275 178.159 175.900 -0.028 0.000 1.136 89 Y CA 1.729 59.822 58.100 -0.012 0.000 1.147 89 Y CB -0.211 38.249 38.460 0.000 0.000 0.987 89 Y HN -0.054 nan 8.280 nan 0.000 0.509 90 A N 0.307 123.182 122.820 0.092 0.000 1.972 90 A HA -0.205 4.118 4.320 0.006 0.000 0.219 90 A C 2.142 179.634 177.584 -0.153 0.000 1.169 90 A CA 1.859 53.880 52.037 -0.027 0.000 0.635 90 A CB -0.573 18.451 19.000 0.041 0.000 0.810 90 A HN 0.526 nan 8.150 nan 0.000 0.446 91 K N -0.312 120.021 120.400 -0.111 0.000 2.280 91 K HA -0.092 4.232 4.320 0.006 0.000 0.202 91 K C 1.161 177.663 176.600 -0.162 0.000 1.047 91 K CA 1.360 57.576 56.287 -0.117 0.000 0.942 91 K CB -0.072 32.387 32.500 -0.068 0.000 0.739 91 K HN 0.415 nan 8.250 nan 0.000 0.457 92 K N 0.536 120.805 120.400 -0.218 0.000 2.410 92 K HA 0.163 4.486 4.320 0.006 0.000 0.200 92 K C -0.261 176.170 176.600 -0.282 0.000 1.023 92 K CA -0.062 56.088 56.287 -0.229 0.000 1.149 92 K CB 0.334 32.692 32.500 -0.236 0.000 0.859 92 K HN 0.024 nan 8.250 nan 0.000 0.514 93 L N 1.390 122.404 121.223 -0.349 0.000 2.276 93 L HA 0.110 4.454 4.340 0.006 0.000 0.286 93 L C 0.771 177.406 176.870 -0.393 0.000 1.061 93 L CA -0.476 54.114 54.840 -0.416 0.000 0.807 93 L CB 1.136 42.797 42.059 -0.663 0.000 1.177 93 L HN 0.058 nan 8.230 nan 0.000 0.429 94 D N 2.537 122.818 120.400 -0.200 0.000 2.144 94 D HA -0.180 4.463 4.640 0.006 0.000 0.200 94 D C 1.830 178.082 176.300 -0.080 0.000 0.978 94 D CA 1.403 55.343 54.000 -0.099 0.000 0.833 94 D CB 0.086 40.886 40.800 -0.000 0.000 0.961 94 D HN 0.616 nan 8.370 nan 0.000 0.470 95 F N 0.503 120.448 119.950 -0.009 0.000 2.408 95 F HA 0.025 4.556 4.527 0.006 0.000 0.300 95 F C 0.791 176.598 175.800 0.011 0.000 1.090 95 F CA -0.030 57.973 58.000 0.004 0.000 1.427 95 F CB -0.758 38.248 39.000 0.011 0.000 1.070 95 F HN -0.346 nan 8.300 nan 0.000 0.549 96 V N 2.896 122.473 119.914 -0.561 0.000 2.470 96 V HA 0.086 4.210 4.120 0.006 0.000 0.276 96 V C 1.210 177.238 176.094 -0.111 0.000 1.040 96 V CA 0.400 62.487 62.300 -0.355 0.000 1.008 96 V CB 0.709 32.249 31.823 -0.473 0.000 0.990 96 V HN 0.599 nan 8.190 nan 0.000 0.477 97 T N 2.166 116.719 114.554 -0.001 0.000 3.266 97 T HA 0.120 4.473 4.350 0.006 0.000 0.215 97 T C 0.318 175.013 174.700 -0.008 0.000 0.957 97 T CA -0.079 62.027 62.100 0.010 0.000 1.730 97 T CB 0.031 68.931 68.868 0.052 0.000 1.427 97 T HN 0.550 nan 8.240 nan 0.000 0.445 98 D N 1.059 121.474 120.400 0.024 0.000 2.253 98 D HA 0.507 5.151 4.640 0.006 0.000 0.249 98 D C -0.496 175.781 176.300 -0.039 0.000 1.049 98 D CA -0.348 53.620 54.000 -0.054 0.000 0.929 98 D CB 1.546 42.273 40.800 -0.122 0.000 1.176 98 D HN 0.430 nan 8.370 nan 0.000 0.437 99 I N 1.639 122.120 120.570 -0.148 0.000 2.354 99 I HA 0.240 4.414 4.170 0.006 0.000 0.292 99 I C -0.608 175.394 176.117 -0.193 0.000 0.989 99 I CA -0.696 60.566 61.300 -0.063 0.000 1.188 99 I CB 0.686 38.667 38.000 -0.032 0.000 1.342 99 I HN 0.177 nan 8.210 nan 0.000 0.457 100 Y N 5.358 125.696 120.300 0.064 0.000 2.567 100 Y HA 0.671 5.225 4.550 0.006 0.000 0.333 100 Y C 0.004 175.937 175.900 0.055 0.000 1.106 100 Y CA -0.882 57.265 58.100 0.077 0.000 1.157 100 Y CB 1.904 40.420 38.460 0.092 0.000 1.277 100 Y HN 0.348 nan 8.280 nan 0.000 0.490 101 M N 1.759 121.489 119.600 0.217 0.000 2.327 101 M HA 0.725 5.209 4.480 0.006 0.000 0.298 101 M C -1.130 175.227 176.300 0.095 0.000 1.065 101 M CA -0.607 54.756 55.300 0.104 0.000 0.916 101 M CB 2.242 34.850 32.600 0.012 0.000 1.630 101 M HN 0.741 nan 8.290 nan 0.000 0.442 102 A N 1.970 124.834 122.820 0.073 0.000 2.479 102 A HA 1.072 5.396 4.320 0.006 0.000 0.296 102 A C -0.664 176.949 177.584 0.048 0.000 1.121 102 A CA -0.588 51.482 52.037 0.054 0.000 0.743 102 A CB 2.095 21.133 19.000 0.064 0.000 1.323 102 A HN 0.935 nan 8.150 nan 0.000 0.415 103 G N -0.275 108.562 108.800 0.061 0.000 2.519 103 G HA2 0.502 4.465 3.960 0.006 0.000 0.292 103 G HA3 0.502 4.465 3.960 0.006 0.000 0.292 103 G C -1.864 173.117 174.900 0.136 0.000 1.507 103 G CA -0.554 44.598 45.100 0.087 0.000 0.806 103 G HN 0.976 nan 8.290 nan 0.000 0.523 104 H N 1.023 120.142 119.070 0.082 0.000 2.466 104 H HA 0.642 5.201 4.556 0.006 0.000 0.338 104 H C 0.825 176.190 175.328 0.060 0.000 1.091 104 H CA 0.733 56.821 56.048 0.067 0.000 1.207 104 H CB 1.835 31.680 29.762 0.138 0.000 1.466 104 H HN 0.941 nan 8.280 nan 0.000 0.493 105 S N 2.753 118.123 115.700 -0.551 0.000 4.114 105 S HA -0.392 4.082 4.470 0.006 0.000 0.618 105 S C 1.798 176.369 174.600 -0.048 0.000 1.937 105 S CA 1.928 59.941 58.200 -0.312 0.000 4.228 105 S CB -1.308 61.784 63.200 -0.180 0.000 0.216 105 S HN 0.916 nan 8.310 nan 0.000 0.528 106 Q N 0.813 120.643 119.800 0.050 0.000 2.152 106 Q HA -0.101 4.242 4.340 0.006 0.000 0.206 106 Q C 2.094 178.174 176.000 0.134 0.000 0.985 106 Q CA 2.257 58.087 55.803 0.045 0.000 0.863 106 Q CB -1.038 27.716 28.738 0.026 0.000 0.904 106 Q HN 0.765 nan 8.270 nan 0.000 0.422 107 G N -0.709 108.222 108.800 0.218 0.000 2.421 107 G HA2 -0.154 3.809 3.960 0.006 0.000 0.217 107 G HA3 -0.154 3.809 3.960 0.006 0.000 0.217 107 G C 1.226 176.170 174.900 0.075 0.000 1.143 107 G CA 0.530 45.744 45.100 0.190 0.000 0.784 107 G HN 0.516 nan 8.290 nan 0.000 0.541 108 G N 1.161 109.976 108.800 0.025 0.000 2.421 108 G HA2 -0.163 3.800 3.960 0.006 0.000 0.216 108 G HA3 -0.163 3.800 3.960 0.006 0.000 0.216 108 G C 1.738 176.610 174.900 -0.047 0.000 1.171 108 G CA 1.078 46.165 45.100 -0.022 0.000 0.775 108 G HN 0.422 nan 8.290 nan 0.000 0.543 109 L N 1.278 122.463 121.223 -0.063 0.000 2.013 109 L HA -0.080 4.263 4.340 0.006 0.000 0.212 109 L C 2.821 179.626 176.870 -0.109 0.000 1.073 109 L CA 2.744 57.516 54.840 -0.113 0.000 0.753 109 L CB -0.853 41.134 42.059 -0.120 0.000 0.890 109 L HN 0.172 nan 8.230 nan 0.000 0.432 110 S N -0.677 115.008 115.700 -0.024 0.000 2.368 110 S HA -0.158 4.316 4.470 0.006 0.000 0.225 110 S C 2.009 176.590 174.600 -0.033 0.000 1.030 110 S CA 1.544 59.750 58.200 0.009 0.000 0.999 110 S CB -0.748 62.571 63.200 0.200 0.000 0.844 110 S HN 0.589 nan 8.310 nan 0.000 0.459 111 V N -0.002 119.894 119.914 -0.030 0.000 2.515 111 V HA -0.106 4.017 4.120 0.006 0.000 0.250 111 V C 1.915 177.950 176.094 -0.098 0.000 1.058 111 V CA 1.477 63.743 62.300 -0.057 0.000 1.064 111 V CB -0.968 30.829 31.823 -0.044 0.000 0.675 111 V HN 0.385 nan 8.190 nan 0.000 0.461 112 M N 0.038 119.582 119.600 -0.093 0.000 2.080 112 M HA -0.110 4.373 4.480 0.006 0.000 0.260 112 M C 2.230 178.484 176.300 -0.076 0.000 1.068 112 M CA 2.282 57.543 55.300 -0.066 0.000 1.109 112 M CB -0.554 32.005 32.600 -0.069 0.000 1.342 112 M HN 0.349 nan 8.290 nan 0.000 0.405 113 L N -0.513 120.590 121.223 -0.200 0.000 2.005 113 L HA -0.131 4.213 4.340 0.006 0.000 0.207 113 L C 2.829 179.697 176.870 -0.002 0.000 1.072 113 L CA 1.234 55.871 54.840 -0.339 0.000 0.744 113 L CB -0.979 40.715 42.059 -0.608 0.000 0.895 113 L HN 0.291 nan 8.230 nan 0.000 0.433 114 A N -0.080 122.721 122.820 -0.030 0.000 1.969 114 A HA -0.065 4.259 4.320 0.006 0.000 0.218 114 A C 2.489 180.078 177.584 0.009 0.000 1.169 114 A CA 1.525 53.572 52.037 0.018 0.000 0.635 114 A CB -0.551 18.448 19.000 -0.002 0.000 0.810 114 A HN 0.404 nan 8.150 nan 0.000 0.445 115 A N -0.033 122.741 122.820 -0.076 0.000 1.897 115 A HA 0.237 4.561 4.320 0.006 0.000 0.215 115 A C 2.501 180.076 177.584 -0.015 0.000 1.181 115 A CA 1.792 53.708 52.037 -0.200 0.000 0.620 115 A CB -1.036 17.563 19.000 -0.669 0.000 0.821 115 A HN 0.998 nan 8.150 nan 0.000 0.443 116 A N 0.030 122.912 122.820 0.104 0.000 1.873 116 A HA -0.239 4.085 4.320 0.006 0.000 0.218 116 A C 2.242 179.950 177.584 0.207 0.000 1.193 116 A CA 2.143 54.344 52.037 0.273 0.000 0.629 116 A CB -0.684 18.536 19.000 0.367 0.000 0.826 116 A HN 0.548 nan 8.150 nan 0.000 0.447 117 M N -0.762 118.958 119.600 0.200 0.000 2.358 117 M HA -0.071 4.413 4.480 0.006 0.000 0.264 117 M C 0.465 176.822 176.300 0.094 0.000 1.064 117 M CA 1.015 56.396 55.300 0.135 0.000 1.093 117 M CB -0.062 32.627 32.600 0.148 0.000 1.401 117 M HN 0.236 nan 8.290 nan 0.000 0.440 118 E N 0.374 120.632 120.200 0.097 0.000 2.815 118 E HA 0.089 4.443 4.350 0.006 0.000 0.211 118 E C 1.052 177.725 176.600 0.122 0.000 1.004 118 E CA -0.072 56.374 56.400 0.078 0.000 1.173 118 E CB 0.125 29.855 29.700 0.051 0.000 1.163 118 E HN 0.563 nan 8.360 nan 0.000 0.449 119 R N 0.994 121.595 120.500 0.167 0.000 2.105 119 R HA -0.156 4.188 4.340 0.006 0.000 0.239 119 R C 1.177 177.572 176.300 0.159 0.000 1.135 119 R CA 1.779 58.039 56.100 0.266 0.000 0.967 119 R CB -0.524 29.923 30.300 0.245 0.000 0.861 119 R HN 0.000 nan 8.270 nan 0.000 0.442 120 D N 0.886 121.336 120.400 0.083 0.000 2.263 120 D HA -0.135 4.508 4.640 0.006 0.000 0.208 120 D C 1.630 177.945 176.300 0.026 0.000 0.971 120 D CA 0.787 54.809 54.000 0.036 0.000 0.867 120 D CB -0.003 40.808 40.800 0.018 0.000 0.929 120 D HN 0.296 nan 8.370 nan 0.000 0.492 121 I N 0.364 120.959 120.570 0.041 0.000 3.526 121 I HA 0.101 4.274 4.170 0.006 0.000 0.294 121 I C 0.705 176.822 176.117 0.000 0.000 1.229 121 I CA -0.334 60.972 61.300 0.010 0.000 1.408 121 I CB 0.022 38.028 38.000 0.010 0.000 1.127 121 I HN -0.076 nan 8.210 nan 0.000 0.439 122 I N 1.596 122.204 120.570 0.064 0.000 2.312 122 I HA 0.163 4.337 4.170 0.006 0.000 0.290 122 I C 1.415 177.588 176.117 0.093 0.000 1.008 122 I CA -0.036 61.292 61.300 0.048 0.000 1.226 122 I CB 1.370 39.405 38.000 0.058 0.000 1.371 122 I HN 0.100 nan 8.210 nan 0.000 0.468 123 K N 5.008 125.308 120.400 -0.167 0.000 2.076 123 K HA 0.225 4.549 4.320 0.006 0.000 0.204 123 K C 0.558 177.163 176.600 0.008 0.000 1.051 123 K CA 0.875 57.035 56.287 -0.211 0.000 0.949 123 K CB 0.499 32.668 32.500 -0.552 0.000 0.726 123 K HN 0.786 nan 8.250 nan 0.000 0.443 124 A N 0.267 123.156 122.820 0.114 0.000 2.609 124 A HA 0.584 4.907 4.320 0.006 0.000 0.291 124 A C -2.101 175.747 177.584 0.439 0.000 1.096 124 A CA -0.797 51.516 52.037 0.459 0.000 0.684 124 A CB 1.456 20.799 19.000 0.571 0.000 1.282 124 A HN 0.119 nan 8.150 nan 0.000 0.412 125 L N 0.915 122.349 121.223 0.352 0.000 2.381 125 L HA 0.742 5.086 4.340 0.006 0.000 0.274 125 L C -1.370 175.501 176.870 0.001 0.000 0.988 125 L CA -0.235 54.649 54.840 0.074 0.000 0.824 125 L CB 1.321 43.267 42.059 -0.189 0.000 1.263 125 L HN 0.553 nan 8.230 nan 0.000 0.410 126 I N 6.947 127.509 120.570 -0.014 0.000 2.621 126 I HA 0.327 4.501 4.170 0.006 0.000 0.276 126 I C -2.310 173.774 176.117 -0.054 0.000 1.118 126 I CA -1.546 59.702 61.300 -0.087 0.000 1.159 126 I CB 1.188 39.156 38.000 -0.053 0.000 1.357 126 I HN 0.443 nan 8.210 nan 0.000 0.513 127 P HA 0.267 nan 4.420 nan 0.000 0.287 127 P C -0.657 176.638 177.300 -0.009 0.000 1.294 127 P CA -0.107 62.974 63.100 -0.031 0.000 0.776 127 P CB 0.698 32.381 31.700 -0.028 0.000 0.889 128 L N 2.767 124.005 121.223 0.026 0.000 2.262 128 L HA 0.237 4.580 4.340 0.006 0.000 0.288 128 L C 0.335 177.167 176.870 -0.063 0.000 1.035 128 L CA -0.572 54.328 54.840 0.100 0.000 0.820 128 L CB 0.282 42.516 42.059 0.292 0.000 1.204 128 L HN 0.406 nan 8.230 nan 0.000 0.424 129 S N 2.706 118.308 115.700 -0.164 0.000 3.336 129 S HA -0.106 4.368 4.470 0.006 0.000 0.362 129 S C -2.117 172.268 174.600 -0.359 0.000 0.941 129 S CA -0.358 57.492 58.200 -0.584 0.000 1.297 129 S CB -1.540 61.173 63.200 -0.810 0.000 0.915 129 S HN 0.528 nan 8.310 nan 0.000 0.527 130 P HA 0.258 nan 4.420 nan 0.000 0.267 130 P C 0.071 177.371 177.300 0.000 0.000 1.209 130 P CA -0.025 63.036 63.100 -0.065 0.000 0.763 130 P CB 0.674 32.356 31.700 -0.031 0.000 0.816 131 A N 3.800 126.604 122.820 -0.026 0.000 3.004 131 A HA 0.293 4.617 4.320 0.006 0.000 0.252 131 A C 1.710 179.275 177.584 -0.032 0.000 1.802 131 A CA 0.251 52.285 52.037 -0.005 0.000 1.424 131 A CB -1.234 17.745 19.000 -0.035 0.000 1.005 131 A HN 0.570 nan 8.150 nan 0.000 0.631 132 A N 0.419 123.224 122.820 -0.025 0.000 2.168 132 A HA 0.032 4.356 4.320 0.006 0.000 0.215 132 A C 1.664 179.244 177.584 -0.006 0.000 1.152 132 A CA 0.904 52.861 52.037 -0.133 0.000 0.716 132 A CB -0.215 18.542 19.000 -0.404 0.000 0.794 132 A HN 0.568 nan 8.150 nan 0.000 0.465 133 M N -0.594 119.060 119.600 0.090 0.000 2.495 133 M HA 0.248 4.731 4.480 0.006 0.000 0.237 133 M C 1.531 177.854 176.300 0.038 0.000 1.131 133 M CA 0.051 55.414 55.300 0.105 0.000 1.032 133 M CB -1.008 31.655 32.600 0.104 0.000 1.513 133 M HN 0.389 nan 8.290 nan 0.000 0.488 134 I N 1.449 122.019 120.570 -0.001 0.000 2.087 134 I HA -0.282 3.891 4.170 0.006 0.000 0.240 134 I C -0.468 175.650 176.117 0.002 0.000 1.054 134 I CA 2.044 63.337 61.300 -0.012 0.000 1.311 134 I CB -1.714 36.262 38.000 -0.041 0.000 1.024 134 I HN 0.172 nan 8.210 nan 0.000 0.402 135 P HA -0.210 nan 4.420 nan 0.000 0.215 135 P C 1.428 178.741 177.300 0.021 0.000 1.157 135 P CA 1.465 64.557 63.100 -0.014 0.000 0.868 135 P CB 0.042 31.724 31.700 -0.030 0.000 0.788 136 E N -0.259 119.962 120.200 0.036 0.000 2.072 136 E HA -0.123 4.231 4.350 0.006 0.000 0.191 136 E C 1.852 178.466 176.600 0.022 0.000 0.985 136 E CA 1.131 57.553 56.400 0.037 0.000 0.801 136 E CB -1.087 28.643 29.700 0.050 0.000 0.750 136 E HN 0.155 nan 8.360 nan 0.000 0.452 137 I N 0.241 120.823 120.570 0.020 0.000 2.439 137 I HA -0.176 3.998 4.170 0.006 0.000 0.251 137 I C 2.299 178.418 176.117 0.005 0.000 1.139 137 I CA 0.795 62.094 61.300 -0.001 0.000 1.438 137 I CB -0.328 37.671 38.000 -0.002 0.000 1.085 137 I HN 0.167 nan 8.210 nan 0.000 0.427 138 A N 1.153 124.013 122.820 0.067 0.000 1.883 138 A HA -0.219 4.105 4.320 0.006 0.000 0.217 138 A C 2.370 180.029 177.584 0.125 0.000 1.186 138 A CA 1.542 53.680 52.037 0.169 0.000 0.624 138 A CB -0.591 18.507 19.000 0.163 0.000 0.822 138 A HN 0.322 nan 8.150 nan 0.000 0.444 139 R N -0.638 119.899 120.500 0.062 0.000 2.193 139 R HA -0.089 4.255 4.340 0.006 0.000 0.229 139 R C 1.862 178.169 176.300 0.010 0.000 1.110 139 R CA 1.635 57.762 56.100 0.045 0.000 0.988 139 R CB -0.444 29.873 30.300 0.029 0.000 0.871 139 R HN 0.760 nan 8.270 nan 0.000 0.458 140 T N -4.042 110.494 114.554 -0.030 0.000 3.069 140 T HA 0.245 4.599 4.350 0.006 0.000 0.252 140 T C 1.034 175.632 174.700 -0.169 0.000 1.053 140 T CA 0.356 62.412 62.100 -0.072 0.000 0.964 140 T CB 1.119 69.953 68.868 -0.058 0.000 1.005 140 T HN 0.311 nan 8.240 nan 0.000 0.532 141 G N 0.791 109.410 108.800 -0.301 0.000 2.226 141 G HA2 -0.103 3.861 3.960 0.006 0.000 0.176 141 G HA3 -0.103 3.861 3.960 0.006 0.000 0.176 141 G C -0.451 173.807 174.900 -1.070 0.000 1.042 141 G CA -0.046 44.601 45.100 -0.755 0.000 0.732 141 G HN 0.850 nan 8.290 nan 0.000 0.494 142 E N -0.941 118.811 120.200 -0.747 0.000 2.392 142 E HA 0.704 5.058 4.350 0.006 0.000 0.279 142 E C -1.835 174.808 176.600 0.072 0.000 0.964 142 E CA -1.169 54.999 56.400 -0.387 0.000 0.777 142 E CB 1.873 31.463 29.700 -0.184 0.000 1.249 142 E HN 0.673 nan 8.360 nan 0.000 0.449 143 L N 5.037 126.427 121.223 0.278 0.000 2.541 143 L HA 0.387 4.731 4.340 0.006 0.000 0.266 143 L C -1.023 175.978 176.870 0.218 0.000 0.966 143 L CA -0.185 54.795 54.840 0.233 0.000 0.871 143 L CB 1.102 43.330 42.059 0.282 0.000 1.232 143 L HN 0.874 nan 8.230 nan 0.000 0.408 144 L N 6.619 127.885 121.223 0.072 0.000 3.762 144 L HA -0.260 4.084 4.340 0.006 0.000 0.460 144 L C 1.268 178.282 176.870 0.241 0.000 1.255 144 L CA 0.942 55.841 54.840 0.099 0.000 0.783 144 L CB -1.848 40.167 42.059 -0.073 0.000 1.600 144 L HN 1.163 nan 8.230 nan 0.000 0.862 145 G N -1.173 107.698 108.800 0.118 0.000 2.268 145 G HA2 -0.316 3.648 3.960 0.006 0.000 0.240 145 G HA3 -0.316 3.648 3.960 0.006 0.000 0.240 145 G C -0.138 174.787 174.900 0.041 0.000 1.010 145 G CA 0.155 45.292 45.100 0.061 0.000 0.618 145 G HN 0.280 nan 8.290 nan 0.000 0.516 146 L N 1.880 123.169 121.223 0.109 0.000 2.275 146 L HA 0.680 5.023 4.340 0.006 0.000 0.288 146 L C 0.399 177.355 176.870 0.143 0.000 1.046 146 L CA -0.555 54.340 54.840 0.093 0.000 0.805 146 L CB 1.040 43.155 42.059 0.093 0.000 1.193 146 L HN 0.191 nan 8.230 nan 0.000 0.426 147 K N 4.781 125.212 120.400 0.051 0.000 2.123 147 K HA 0.746 5.070 4.320 0.006 0.000 0.248 147 K C -1.286 175.344 176.600 0.049 0.000 0.969 147 K CA -0.465 55.766 56.287 -0.094 0.000 0.882 147 K CB 1.709 34.143 32.500 -0.109 0.000 1.080 147 K HN 0.521 nan 8.250 nan 0.000 0.441 148 F N -2.146 117.809 119.950 0.009 0.000 2.770 148 F HA 0.203 4.734 4.527 0.008 0.000 0.313 148 F C -1.200 174.605 175.800 0.009 0.000 1.154 148 F CA -1.503 56.503 58.000 0.010 0.000 0.923 148 F CB 0.525 39.538 39.000 0.021 0.000 1.301 148 F HN 0.274 nan 8.300 nan 0.000 0.449 149 D N 3.238 123.763 120.400 0.209 0.000 2.339 149 D HA 0.281 4.925 4.640 0.006 0.000 0.256 149 D C -1.609 174.848 176.300 0.261 0.000 1.214 149 D CA -2.346 51.735 54.000 0.136 0.000 0.877 149 D CB 1.463 42.325 40.800 0.103 0.000 1.111 149 D HN 0.350 nan 8.370 nan 0.000 0.478 150 P HA -0.029 nan 4.420 nan 0.000 0.237 150 P C 0.339 177.727 177.300 0.147 0.000 1.178 150 P CA 0.571 63.810 63.100 0.231 0.000 0.766 150 P CB 0.600 32.359 31.700 0.098 0.000 0.876 151 E N -0.315 119.945 120.200 0.100 0.000 2.460 151 E HA 0.104 4.458 4.350 0.006 0.000 0.200 151 E C -0.075 176.560 176.600 0.060 0.000 1.011 151 E CA 0.258 56.697 56.400 0.065 0.000 0.912 151 E CB -0.079 29.647 29.700 0.042 0.000 0.953 151 E HN 0.373 nan 8.360 nan 0.000 0.494 152 N N 0.628 119.375 118.700 0.078 0.000 2.750 152 N HA 0.279 5.022 4.740 0.006 0.000 0.253 152 N C -0.842 174.710 175.510 0.070 0.000 1.408 152 N CA -0.148 52.937 53.050 0.059 0.000 0.780 152 N CB 1.176 39.692 38.487 0.048 0.000 1.191 152 N HN -0.084 nan 8.380 nan 0.000 0.511 153 I N 1.809 122.405 120.570 0.043 0.000 2.556 153 I HA 0.172 4.346 4.170 0.006 0.000 0.284 153 I C -1.545 174.547 176.117 -0.043 0.000 1.114 153 I CA -1.403 59.885 61.300 -0.020 0.000 1.418 153 I CB 0.405 38.354 38.000 -0.085 0.000 1.394 153 I HN 0.202 nan 8.210 nan 0.000 0.552 154 P HA 0.126 nan 4.420 nan 0.000 0.274 154 P C -0.168 177.101 177.300 -0.053 0.000 1.246 154 P CA -0.312 62.764 63.100 -0.039 0.000 0.795 154 P CB 0.725 32.412 31.700 -0.022 0.000 1.006 155 D N -0.508 119.878 120.400 -0.023 0.000 2.144 155 D HA -0.092 4.551 4.640 0.006 0.000 0.199 155 D C 0.473 176.767 176.300 -0.010 0.000 0.984 155 D CA 1.585 55.576 54.000 -0.016 0.000 0.834 155 D CB 0.377 41.176 40.800 -0.002 0.000 0.955 155 D HN 0.540 nan 8.370 nan 0.000 0.465 156 E N -0.348 119.851 120.200 -0.002 0.000 2.343 156 E HA 0.306 4.659 4.350 0.006 0.000 0.278 156 E C -1.567 175.050 176.600 0.028 0.000 0.910 156 E CA -0.620 55.794 56.400 0.024 0.000 0.757 156 E CB 1.641 31.364 29.700 0.039 0.000 1.218 156 E HN -0.203 nan 8.360 nan 0.000 0.435 157 L N 3.167 124.435 121.223 0.075 0.000 2.341 157 L HA 0.509 4.853 4.340 0.006 0.000 0.278 157 L C -1.027 175.918 176.870 0.124 0.000 1.005 157 L CA -0.756 54.139 54.840 0.091 0.000 0.818 157 L CB 1.542 43.705 42.059 0.173 0.000 1.259 157 L HN 0.567 nan 8.230 nan 0.000 0.418 158 D N 3.070 123.461 120.400 -0.015 0.000 2.481 158 D HA 0.769 5.412 4.640 0.006 0.000 0.246 158 D C -0.115 176.032 176.300 -0.256 0.000 1.109 158 D CA 0.005 53.979 54.000 -0.043 0.000 0.845 158 D CB 2.570 43.357 40.800 -0.023 0.000 1.160 158 D HN 0.728 nan 8.370 nan 0.000 0.534 159 A N 1.181 123.781 122.820 -0.368 0.000 2.809 159 A HA 0.557 4.881 4.320 0.006 0.000 0.310 159 A C -1.284 176.087 177.584 -0.355 0.000 1.138 159 A CA -0.847 50.755 52.037 -0.725 0.000 0.610 159 A CB 0.439 18.472 19.000 -1.611 0.000 1.432 159 A HN 0.453 nan 8.150 nan 0.000 0.597 160 W N 0.008 121.341 121.300 0.056 0.000 5.963 160 W HA -0.132 4.531 4.660 0.006 0.000 0.400 160 W C 0.126 176.618 176.519 -0.044 0.000 1.530 160 W CA 1.512 58.882 57.345 0.042 0.000 1.004 160 W CB -1.935 27.599 29.460 0.125 0.000 2.706 160 W HN 1.354 nan 8.180 nan 0.000 1.495 161 D N -0.313 120.115 120.400 0.047 0.000 2.778 161 D HA -0.063 4.581 4.640 0.006 0.000 0.246 161 D C 1.165 177.458 176.300 -0.012 0.000 1.107 161 D CA 2.888 56.895 54.000 0.013 0.000 0.732 161 D CB -1.185 39.634 40.800 0.033 0.000 1.055 161 D HN 1.215 nan 8.370 nan 0.000 0.429 162 G N 0.105 108.894 108.800 -0.018 0.000 2.141 162 G HA2 -0.318 3.646 3.960 0.006 0.000 0.231 162 G HA3 -0.318 3.646 3.960 0.006 0.000 0.231 162 G C 0.440 175.327 174.900 -0.022 0.000 0.984 162 G CA 0.320 45.406 45.100 -0.023 0.000 0.660 162 G HN 0.614 nan 8.290 nan 0.000 0.525 163 R N 0.141 120.639 120.500 -0.005 0.000 2.532 163 R HA 0.641 4.985 4.340 0.006 0.000 0.272 163 R C 0.207 176.621 176.300 0.189 0.000 1.032 163 R CA -0.350 55.749 56.100 -0.000 0.000 1.089 163 R CB 0.860 31.002 30.300 -0.264 0.000 1.098 163 R HN 0.322 nan 8.270 nan 0.000 0.526 164 K N 1.385 121.946 120.400 0.268 0.000 2.328 164 K HA 0.588 4.911 4.320 0.006 0.000 0.246 164 K C -1.351 175.512 176.600 0.438 0.000 0.955 164 K CA -1.003 55.466 56.287 0.304 0.000 0.817 164 K CB 1.820 34.431 32.500 0.185 0.000 1.208 164 K HN 0.134 nan 8.250 nan 0.000 0.432 165 L N 1.336 122.765 121.223 0.342 0.000 2.516 165 L HA 0.307 4.651 4.340 0.006 0.000 0.267 165 L C -1.262 175.664 176.870 0.093 0.000 0.957 165 L CA -0.411 54.554 54.840 0.208 0.000 0.860 165 L CB 1.781 43.983 42.059 0.239 0.000 1.265 165 L HN 0.492 nan 8.230 nan 0.000 0.403 166 K N 2.801 123.220 120.400 0.031 0.000 2.355 166 K HA 0.261 4.585 4.320 0.006 0.000 0.270 166 K C 1.125 177.705 176.600 -0.032 0.000 1.003 166 K CA 0.517 56.806 56.287 0.002 0.000 0.957 166 K CB 0.708 33.206 32.500 -0.005 0.000 0.939 166 K HN 0.883 nan 8.250 nan 0.000 0.482 167 G N 2.501 111.268 108.800 -0.054 0.000 2.479 167 G HA2 -0.253 3.710 3.960 0.006 0.000 0.220 167 G HA3 -0.253 3.710 3.960 0.006 0.000 0.220 167 G C 1.113 175.955 174.900 -0.097 0.000 1.115 167 G CA 0.474 45.510 45.100 -0.106 0.000 0.757 167 G HN 0.572 nan 8.290 nan 0.000 0.560 168 N N -0.087 118.565 118.700 -0.079 0.000 2.149 168 N HA -0.170 4.574 4.740 0.006 0.000 0.188 168 N C 1.676 177.088 175.510 -0.163 0.000 1.019 168 N CA 1.072 54.055 53.050 -0.111 0.000 0.857 168 N CB -0.541 37.887 38.487 -0.099 0.000 0.997 168 N HN 0.573 nan 8.380 nan 0.000 0.426 169 Y N 1.527 121.657 120.300 -0.284 0.000 2.102 169 Y HA -0.285 4.268 4.550 0.005 0.000 0.280 169 Y C 2.179 177.893 175.900 -0.309 0.000 1.178 169 Y CA 1.539 59.422 58.100 -0.361 0.000 1.146 169 Y CB -0.145 38.066 38.460 -0.415 0.000 0.968 169 Y HN -0.153 nan 8.280 nan 0.000 0.504 170 V N 0.583 120.512 119.914 0.025 0.000 2.323 170 V HA -0.256 3.867 4.120 0.006 0.000 0.244 170 V C 2.285 178.313 176.094 -0.110 0.000 1.041 170 V CA 2.102 64.389 62.300 -0.022 0.000 1.025 170 V CB -0.615 31.117 31.823 -0.151 0.000 0.656 170 V HN 0.347 nan 8.190 nan 0.000 0.451 171 R N -0.198 120.221 120.500 -0.136 0.000 2.103 171 R HA -0.153 4.191 4.340 0.006 0.000 0.242 171 R C 2.219 178.386 176.300 -0.222 0.000 1.142 171 R CA 1.611 57.630 56.100 -0.135 0.000 0.960 171 R CB -0.672 29.561 30.300 -0.112 0.000 0.858 171 R HN 0.406 nan 8.270 nan 0.000 0.439 172 V N 0.890 120.570 119.914 -0.390 0.000 2.270 172 V HA -0.210 3.914 4.120 0.006 0.000 0.245 172 V C 2.473 178.210 176.094 -0.595 0.000 1.043 172 V CA 1.929 63.807 62.300 -0.703 0.000 1.014 172 V CB -0.787 30.425 31.823 -1.017 0.000 0.645 172 V HN 0.419 nan 8.190 nan 0.000 0.447 173 A N -0.888 121.618 122.820 -0.523 0.000 1.948 173 A HA -0.327 3.997 4.320 0.006 0.000 0.220 173 A C 2.142 179.618 177.584 -0.180 0.000 1.177 173 A CA 2.103 53.913 52.037 -0.377 0.000 0.636 173 A CB -0.591 18.212 19.000 -0.327 0.000 0.815 173 A HN 0.650 nan 8.150 nan 0.000 0.449 174 Q N -0.853 118.875 119.800 -0.121 0.000 2.291 174 Q HA -0.138 4.206 4.340 0.006 0.000 0.206 174 Q C 2.087 178.074 176.000 -0.022 0.000 0.976 174 Q CA 1.743 57.524 55.803 -0.038 0.000 0.875 174 Q CB -0.333 28.400 28.738 -0.009 0.000 0.927 174 Q HN 0.927 nan 8.270 nan 0.000 0.450 175 T N -2.315 112.213 114.554 -0.043 0.000 3.088 175 T HA 0.123 4.477 4.350 0.006 0.000 0.259 175 T C 0.785 175.541 174.700 0.093 0.000 1.122 175 T CA -0.049 62.074 62.100 0.038 0.000 1.095 175 T CB 0.036 68.962 68.868 0.096 0.000 0.930 175 T HN 0.020 nan 8.240 nan 0.000 0.508 176 I N 2.347 122.955 120.570 0.063 0.000 2.337 176 I HA 0.296 4.470 4.170 0.006 0.000 0.291 176 I C 0.211 176.409 176.117 0.135 0.000 1.046 176 I CA -0.713 60.662 61.300 0.126 0.000 1.324 176 I CB 0.813 38.817 38.000 0.007 0.000 1.409 176 I HN -0.045 nan 8.210 nan 0.000 0.494 177 R N 5.223 125.862 120.500 0.232 0.000 2.408 177 R HA 0.206 4.550 4.340 0.006 0.000 0.308 177 R C 0.958 177.434 176.300 0.294 0.000 1.210 177 R CA -0.306 55.913 56.100 0.198 0.000 1.115 177 R CB 0.861 31.246 30.300 0.142 0.000 1.127 177 R HN 0.547 nan 8.270 nan 0.000 0.523 178 V N 2.126 122.155 119.914 0.192 0.000 2.392 178 V HA -0.259 3.864 4.120 0.006 0.000 0.249 178 V C 1.571 177.790 176.094 0.208 0.000 1.059 178 V CA 1.782 64.165 62.300 0.139 0.000 1.051 178 V CB -0.245 31.544 31.823 -0.056 0.000 0.658 178 V HN 0.630 nan 8.190 nan 0.000 0.455 179 E N 0.286 120.616 120.200 0.217 0.000 2.153 179 E HA -0.197 4.157 4.350 0.006 0.000 0.194 179 E C 1.879 178.544 176.600 0.109 0.000 0.988 179 E CA 1.361 57.872 56.400 0.185 0.000 0.811 179 E CB -0.379 29.411 29.700 0.149 0.000 0.746 179 E HN 0.606 nan 8.360 nan 0.000 0.466 180 D N -0.346 120.114 120.400 0.101 0.000 2.149 180 D HA -0.154 4.490 4.640 0.006 0.000 0.198 180 D C 1.529 177.814 176.300 -0.025 0.000 0.990 180 D CA 0.918 54.908 54.000 -0.016 0.000 0.839 180 D CB -0.304 40.408 40.800 -0.147 0.000 0.948 180 D HN 0.221 nan 8.370 nan 0.000 0.460 181 F N 0.321 120.270 119.950 -0.002 0.000 2.206 181 F HA -0.102 4.428 4.527 0.005 0.000 0.298 181 F C 2.483 178.292 175.800 0.015 0.000 1.090 181 F CA 0.363 58.371 58.000 0.013 0.000 1.323 181 F CB -0.476 38.521 39.000 -0.005 0.000 1.028 181 F HN -0.165 nan 8.300 nan 0.000 0.492 182 V N 0.064 120.028 119.914 0.083 0.000 2.295 182 V HA -0.283 3.841 4.120 0.006 0.000 0.246 182 V C 1.873 177.912 176.094 -0.091 0.000 1.049 182 V CA 2.051 64.209 62.300 -0.236 0.000 1.024 182 V CB -0.522 31.042 31.823 -0.431 0.000 0.648 182 V HN 0.242 nan 8.190 nan 0.000 0.447 183 D N -0.153 120.237 120.400 -0.017 0.000 2.218 183 D HA -0.122 4.522 4.640 0.006 0.000 0.204 183 D C 2.101 178.441 176.300 0.065 0.000 0.976 183 D CA 0.880 54.892 54.000 0.021 0.000 0.853 183 D CB -0.173 40.632 40.800 0.008 0.000 0.939 183 D HN 0.310 nan 8.370 nan 0.000 0.481 184 K N -0.266 120.187 120.400 0.088 0.000 2.418 184 K HA -0.042 4.282 4.320 0.006 0.000 0.195 184 K C 0.216 176.936 176.600 0.200 0.000 1.035 184 K CA -0.051 56.298 56.287 0.104 0.000 1.003 184 K CB -0.114 32.422 32.500 0.059 0.000 0.793 184 K HN 0.257 nan 8.250 nan 0.000 0.494 185 Y N 1.650 122.051 120.300 0.169 0.000 2.491 185 Y HA 0.076 4.630 4.550 0.006 0.000 0.334 185 Y C 0.780 176.826 175.900 0.244 0.000 0.969 185 Y CA -0.504 57.721 58.100 0.210 0.000 1.241 185 Y CB 0.829 39.454 38.460 0.275 0.000 1.105 185 Y HN 0.021 nan 8.280 nan 0.000 0.503 186 T N 0.612 115.047 114.554 -0.199 0.000 3.069 186 T HA 0.292 4.646 4.350 0.006 0.000 0.252 186 T C 0.485 175.040 174.700 -0.242 0.000 1.053 186 T CA -0.206 61.828 62.100 -0.110 0.000 0.964 186 T CB 0.053 68.886 68.868 -0.059 0.000 1.005 186 T HN 0.371 nan 8.240 nan 0.000 0.532 187 K N 1.929 121.947 120.400 -0.637 0.000 2.140 187 K HA 0.366 4.689 4.320 0.006 0.000 0.237 187 K C -2.799 173.704 176.600 -0.163 0.000 1.045 187 K CA -2.137 53.872 56.287 -0.462 0.000 0.896 187 K CB -0.098 32.032 32.500 -0.617 0.000 1.122 187 K HN 0.040 nan 8.250 nan 0.000 0.503 188 P HA 0.057 nan 4.420 nan 0.000 0.271 188 P C -1.169 176.345 177.300 0.357 0.000 1.216 188 P CA -0.137 63.096 63.100 0.221 0.000 0.771 188 P CB 0.644 32.493 31.700 0.248 0.000 0.864 189 V N 4.707 124.720 119.914 0.165 0.000 2.487 189 V HA 0.321 4.445 4.120 0.006 0.000 0.298 189 V C -0.263 175.675 176.094 -0.260 0.000 1.028 189 V CA -0.691 61.555 62.300 -0.091 0.000 0.860 189 V CB 1.730 33.254 31.823 -0.498 0.000 0.991 189 V HN 0.345 nan 8.190 nan 0.000 0.427 190 L N 6.767 127.612 121.223 -0.629 0.000 2.262 190 L HA 0.615 4.959 4.340 0.006 0.000 0.288 190 L C -0.444 176.224 176.870 -0.338 0.000 1.035 190 L CA 0.299 54.739 54.840 -0.667 0.000 0.820 190 L CB 0.672 41.969 42.059 -1.270 0.000 1.204 190 L HN 0.542 nan 8.230 nan 0.000 0.424 191 I N 5.677 126.142 120.570 -0.176 0.000 2.342 191 I HA 0.331 4.504 4.170 0.006 0.000 0.291 191 I C -0.446 175.663 176.117 -0.013 0.000 1.010 191 I CA -0.626 60.641 61.300 -0.055 0.000 1.308 191 I CB 1.483 39.508 38.000 0.041 0.000 1.400 191 I HN 0.295 nan 8.210 nan 0.000 0.488 192 V N 5.915 125.839 119.914 0.016 0.000 2.483 192 V HA 0.437 4.561 4.120 0.006 0.000 0.295 192 V C -0.721 175.497 176.094 0.206 0.000 1.035 192 V CA -0.579 61.761 62.300 0.066 0.000 0.896 192 V CB 1.545 33.343 31.823 -0.040 0.000 0.986 192 V HN 0.700 nan 8.190 nan 0.000 0.447 193 H N 1.522 120.716 119.070 0.206 0.000 3.099 193 H HA 0.520 5.080 4.556 0.006 0.000 0.342 193 H C 0.117 175.672 175.328 0.377 0.000 1.054 193 H CA -0.318 55.921 56.048 0.319 0.000 1.328 193 H CB 1.529 31.452 29.762 0.269 0.000 1.876 193 H HN 0.919 nan 8.280 nan 0.000 0.495 194 G N 1.598 110.742 108.800 0.573 0.000 2.403 194 G HA2 0.083 4.047 3.960 0.006 0.000 0.259 194 G HA3 0.083 4.047 3.960 0.006 0.000 0.259 194 G C 0.424 175.523 174.900 0.331 0.000 1.244 194 G CA -0.189 45.145 45.100 0.390 0.000 0.849 194 G HN 0.813 nan 8.290 nan 0.000 0.532 195 D N 0.659 121.064 120.400 0.009 0.000 2.328 195 D HA -0.030 4.614 4.640 0.006 0.000 0.226 195 D C 0.772 177.042 176.300 -0.051 0.000 1.066 195 D CA 0.220 54.064 54.000 -0.259 0.000 0.861 195 D CB 0.491 40.806 40.800 -0.809 0.000 0.912 195 D HN 0.262 nan 8.370 nan 0.000 0.521 196 Q N 0.858 120.691 119.800 0.055 0.000 2.263 196 Q HA 0.126 4.470 4.340 0.006 0.000 0.337 196 Q C -0.478 175.581 176.000 0.099 0.000 0.906 196 Q CA -0.247 55.599 55.803 0.072 0.000 1.124 196 Q CB 0.477 29.265 28.738 0.083 0.000 1.255 196 Q HN 0.299 nan 8.270 nan 0.000 0.435 197 D N 1.125 121.624 120.400 0.165 0.000 2.371 197 D HA 0.006 4.650 4.640 0.006 0.000 0.256 197 D C 0.403 176.776 176.300 0.122 0.000 1.193 197 D CA 0.332 54.449 54.000 0.194 0.000 0.881 197 D CB 0.899 41.929 40.800 0.383 0.000 1.143 197 D HN 0.165 nan 8.370 nan 0.000 0.473 198 E N 1.994 122.229 120.200 0.058 0.000 2.472 198 E HA 0.077 4.431 4.350 0.006 0.000 0.196 198 E C 0.982 177.558 176.600 -0.041 0.000 1.033 198 E CA -0.073 56.338 56.400 0.019 0.000 0.886 198 E CB 0.667 30.377 29.700 0.017 0.000 0.944 198 E HN 0.522 nan 8.360 nan 0.000 0.492 199 A N 0.648 123.380 122.820 -0.146 0.000 1.920 199 A HA 0.146 4.470 4.320 0.006 0.000 0.209 199 A C 0.960 178.405 177.584 -0.231 0.000 1.229 199 A CA 0.379 52.236 52.037 -0.301 0.000 0.671 199 A CB 0.658 19.237 19.000 -0.703 0.000 0.886 199 A HN 0.032 nan 8.150 nan 0.000 0.461 200 V N 2.386 122.205 119.914 -0.158 0.000 2.531 200 V HA 0.364 4.488 4.120 0.006 0.000 0.301 200 V C -2.722 173.512 176.094 0.234 0.000 1.034 200 V CA -1.945 60.389 62.300 0.057 0.000 0.865 200 V CB 2.003 33.902 31.823 0.127 0.000 0.995 200 V HN 0.305 nan 8.190 nan 0.000 0.424 201 P HA 0.063 nan 4.420 nan 0.000 0.276 201 P C 0.246 177.548 177.300 0.003 0.000 1.235 201 P CA -0.040 63.129 63.100 0.114 0.000 0.772 201 P CB 0.897 32.631 31.700 0.057 0.000 0.871 202 Y N 5.070 125.256 120.300 -0.190 0.000 2.139 202 Y HA -0.302 4.251 4.550 0.006 0.000 0.282 202 Y C 2.024 177.720 175.900 -0.341 0.000 1.179 202 Y CA 2.290 60.073 58.100 -0.528 0.000 1.161 202 Y CB -0.381 37.962 38.460 -0.194 0.000 0.970 202 Y HN 0.375 nan 8.280 nan 0.000 0.511 203 E N 0.132 120.219 120.200 -0.189 0.000 2.268 203 E HA -0.159 4.195 4.350 0.006 0.000 0.195 203 E C 2.284 178.756 176.600 -0.212 0.000 0.995 203 E CA 1.045 57.333 56.400 -0.188 0.000 0.836 203 E CB -0.779 28.903 29.700 -0.030 0.000 0.763 203 E HN 0.599 nan 8.360 nan 0.000 0.491 204 A N 1.448 124.176 122.820 -0.152 0.000 1.968 204 A HA -0.043 4.280 4.320 0.006 0.000 0.217 204 A C 2.429 180.005 177.584 -0.014 0.000 1.169 204 A CA 1.287 53.276 52.037 -0.080 0.000 0.638 204 A CB -0.388 18.667 19.000 0.093 0.000 0.812 204 A HN 0.196 nan 8.150 nan 0.000 0.446 205 S N -0.563 115.080 115.700 -0.096 0.000 2.402 205 S HA -0.084 4.390 4.470 0.006 0.000 0.229 205 S C 1.861 176.399 174.600 -0.104 0.000 1.021 205 S CA 1.222 59.421 58.200 -0.002 0.000 0.974 205 S CB -0.257 62.925 63.200 -0.028 0.000 0.800 205 S HN 0.345 nan 8.310 nan 0.000 0.484 206 V N 1.799 121.523 119.914 -0.316 0.000 2.307 206 V HA -0.170 3.954 4.120 0.006 0.000 0.245 206 V C 2.631 178.642 176.094 -0.138 0.000 1.045 206 V CA 1.713 63.863 62.300 -0.249 0.000 1.024 206 V CB -1.141 30.507 31.823 -0.293 0.000 0.651 206 V HN 0.524 nan 8.190 nan 0.000 0.449 207 A N -0.269 122.432 122.820 -0.198 0.000 1.883 207 A HA -0.210 4.114 4.320 0.006 0.000 0.217 207 A C 2.019 179.434 177.584 -0.283 0.000 1.186 207 A CA 2.033 53.908 52.037 -0.270 0.000 0.624 207 A CB -0.759 18.004 19.000 -0.395 0.000 0.822 207 A HN 0.471 nan 8.150 nan 0.000 0.444 208 F N 1.310 121.252 119.950 -0.014 0.000 2.186 208 F HA -0.153 4.378 4.527 0.007 0.000 0.299 208 F C 2.956 178.855 175.800 0.164 0.000 1.090 208 F CA 1.455 59.473 58.000 0.031 0.000 1.307 208 F CB -0.707 38.331 39.000 0.064 0.000 1.019 208 F HN 0.353 nan 8.300 nan 0.000 0.489 209 S N -0.088 115.787 115.700 0.292 0.000 2.400 209 S HA -0.223 4.251 4.470 0.006 0.000 0.232 209 S C 1.825 176.543 174.600 0.198 0.000 1.025 209 S CA 1.258 59.605 58.200 0.246 0.000 0.993 209 S CB -0.533 62.733 63.200 0.110 0.000 0.808 209 S HN 0.435 nan 8.310 nan 0.000 0.478 210 K N 0.535 121.003 120.400 0.113 0.000 2.262 210 K HA 0.108 4.431 4.320 0.006 0.000 0.200 210 K C 2.511 179.157 176.600 0.076 0.000 1.049 210 K CA 0.674 57.004 56.287 0.073 0.000 0.979 210 K CB -0.136 32.371 32.500 0.012 0.000 0.773 210 K HN 0.479 nan 8.250 nan 0.000 0.474 211 Q N 0.127 119.965 119.800 0.064 0.000 2.123 211 Q HA -0.078 4.265 4.340 0.006 0.000 0.199 211 Q C -0.174 175.867 176.000 0.068 0.000 0.966 211 Q CA 0.855 56.674 55.803 0.027 0.000 0.845 211 Q CB 0.123 28.849 28.738 -0.021 0.000 0.907 211 Q HN 0.136 nan 8.270 nan 0.000 0.439 212 Y N 1.278 121.657 120.300 0.131 0.000 2.702 212 Y HA -0.144 4.410 4.550 0.006 0.000 0.336 212 Y C 1.346 177.298 175.900 0.087 0.000 1.235 212 Y CA 0.817 58.994 58.100 0.128 0.000 1.492 212 Y CB 0.515 39.063 38.460 0.147 0.000 1.308 212 Y HN 0.066 nan 8.280 nan 0.000 0.589 213 K N 1.999 122.561 120.400 0.269 0.000 2.025 213 K HA -0.165 4.158 4.320 0.006 0.000 0.207 213 K C 0.247 176.930 176.600 0.138 0.000 1.049 213 K CA 1.851 58.230 56.287 0.154 0.000 0.933 213 K CB 0.029 32.593 32.500 0.106 0.000 0.714 213 K HN 0.568 nan 8.250 nan 0.000 0.438 214 N N 0.203 118.991 118.700 0.148 0.000 2.790 214 N HA 0.117 4.860 4.740 0.006 0.000 0.256 214 N C -2.157 173.408 175.510 0.092 0.000 1.409 214 N CA -0.648 52.464 53.050 0.104 0.000 0.799 214 N CB 0.550 39.079 38.487 0.069 0.000 1.170 214 N HN 0.269 nan 8.380 nan 0.000 0.507 215 C N 2.767 122.128 119.300 0.101 0.000 2.345 215 C HA 0.553 5.017 4.460 0.006 0.000 0.323 215 C C -0.176 174.846 174.990 0.054 0.000 1.276 215 C CA -0.859 58.182 59.018 0.038 0.000 1.543 215 C CB 0.056 27.832 27.740 0.061 0.000 2.211 215 C HN 0.608 nan 8.230 nan 0.000 0.493 216 K N 4.833 125.246 120.400 0.022 0.000 2.234 216 K HA 0.507 4.831 4.320 0.006 0.000 0.277 216 K C -0.952 175.641 176.600 -0.012 0.000 1.038 216 K CA -0.536 55.766 56.287 0.025 0.000 0.888 216 K CB 0.797 33.327 32.500 0.050 0.000 1.091 216 K HN 0.709 nan 8.250 nan 0.000 0.467 217 L N 6.212 127.451 121.223 0.027 0.000 2.261 217 L HA 0.226 4.570 4.340 0.006 0.000 0.289 217 L C -1.139 175.766 176.870 0.059 0.000 1.059 217 L CA -0.236 54.628 54.840 0.040 0.000 0.816 217 L CB 1.207 43.295 42.059 0.048 0.000 1.191 217 L HN 0.340 nan 8.230 nan 0.000 0.431 218 V N 4.678 124.623 119.914 0.052 0.000 2.364 218 V HA 0.348 4.472 4.120 0.006 0.000 0.272 218 V C 0.472 176.649 176.094 0.138 0.000 1.036 218 V CA -0.483 61.858 62.300 0.068 0.000 0.880 218 V CB 1.059 32.893 31.823 0.018 0.000 0.991 218 V HN 0.820 nan 8.190 nan 0.000 0.460 219 T N 6.433 121.086 114.554 0.164 0.000 2.856 219 T HA 0.464 4.818 4.350 0.006 0.000 0.292 219 T C -0.010 174.756 174.700 0.109 0.000 0.980 219 T CA -0.272 61.953 62.100 0.208 0.000 1.091 219 T CB 0.816 69.793 68.868 0.182 0.000 0.936 219 T HN 0.309 nan 8.240 nan 0.000 0.503 220 I N 5.528 126.177 120.570 0.132 0.000 2.310 220 I HA 0.265 4.439 4.170 0.006 0.000 0.287 220 I C -2.185 173.992 176.117 0.100 0.000 1.073 220 I CA -3.846 57.517 61.300 0.105 0.000 1.216 220 I CB 0.269 38.366 38.000 0.162 0.000 1.415 220 I HN 0.290 nan 8.210 nan 0.000 0.480 221 P HA 0.100 nan 4.420 nan 0.000 0.262 221 P C 0.967 178.335 177.300 0.114 0.000 1.199 221 P CA 0.637 63.756 63.100 0.031 0.000 0.763 221 P CB 0.734 32.433 31.700 -0.002 0.000 0.790 222 G N 1.973 110.828 108.800 0.092 0.000 2.184 222 G HA2 -0.216 3.747 3.960 0.006 0.000 0.264 222 G HA3 -0.216 3.747 3.960 0.006 0.000 0.264 222 G C 0.109 175.161 174.900 0.254 0.000 0.975 222 G CA 0.182 45.379 45.100 0.161 0.000 0.642 222 G HN 0.591 nan 8.290 nan 0.000 0.536 223 D N 0.215 120.738 120.400 0.204 0.000 2.387 223 D HA 0.709 5.352 4.640 0.006 0.000 0.255 223 D C 1.222 177.554 176.300 0.053 0.000 1.081 223 D CA 0.610 54.699 54.000 0.149 0.000 0.994 223 D CB 1.306 42.249 40.800 0.239 0.000 1.127 223 D HN 0.359 nan 8.370 nan 0.000 0.513 224 T N -1.982 112.519 114.554 -0.089 0.000 2.922 224 T HA 0.214 4.568 4.350 0.006 0.000 0.281 224 T C 1.203 175.820 174.700 -0.139 0.000 1.005 224 T CA -0.130 61.911 62.100 -0.099 0.000 0.982 224 T CB 0.950 69.696 68.868 -0.204 0.000 1.158 224 T HN 0.399 nan 8.240 nan 0.000 0.566 225 H N -0.425 118.511 119.070 -0.223 0.000 2.352 225 H HA 0.025 4.584 4.556 0.006 0.000 0.299 225 H C 1.484 176.452 175.328 -0.599 0.000 1.097 225 H CA 1.854 57.721 56.048 -0.301 0.000 1.311 225 H CB -0.593 29.082 29.762 -0.144 0.000 1.377 225 H HN 0.631 nan 8.280 nan 0.000 0.504 226 C N 0.130 119.081 119.300 -0.583 0.000 2.688 226 C HA 0.190 4.654 4.460 0.006 0.000 0.297 226 C C -0.731 173.897 174.990 -0.603 0.000 1.308 226 C CA -0.439 58.038 59.018 -0.902 0.000 1.726 226 C CB -2.079 25.337 27.740 -0.540 0.000 1.982 226 C HN 0.664 nan 8.230 nan 0.000 0.604 227 Y N 0.307 120.514 120.300 -0.155 0.000 3.091 227 Y HA -0.206 4.348 4.550 0.006 0.000 0.189 227 Y C 0.877 176.717 175.900 -0.099 0.000 1.520 227 Y CA 0.240 58.279 58.100 -0.101 0.000 1.121 227 Y CB -2.721 35.703 38.460 -0.060 0.000 1.411 227 Y HN 0.344 nan 8.280 nan 0.000 0.459 228 D N -0.306 120.029 120.400 -0.108 0.000 2.084 228 D HA -0.142 4.501 4.640 0.006 0.000 0.194 228 D C 1.808 178.112 176.300 0.007 0.000 0.990 228 D CA 2.285 56.235 54.000 -0.084 0.000 0.826 228 D CB -0.234 40.470 40.800 -0.160 0.000 0.971 228 D HN 0.840 nan 8.370 nan 0.000 0.453 229 H N -1.513 117.538 119.070 -0.031 0.000 2.395 229 H HA 0.037 4.597 4.556 0.006 0.000 0.299 229 H C 0.524 175.606 175.328 -0.411 0.000 1.070 229 H CA 0.777 56.694 56.048 -0.217 0.000 1.356 229 H CB 0.312 29.955 29.762 -0.198 0.000 1.401 229 H HN 0.154 nan 8.280 nan 0.000 0.524 230 H N -0.080 119.099 119.070 0.182 0.000 2.712 230 H HA 0.046 4.606 4.556 0.006 0.000 0.226 230 H C 0.551 175.912 175.328 0.055 0.000 1.422 230 H CA -0.230 55.883 56.048 0.110 0.000 1.270 230 H CB 0.631 30.455 29.762 0.103 0.000 1.891 230 H HN 0.169 nan 8.280 nan 0.000 0.518 231 L N 1.805 123.117 121.223 0.148 0.000 2.191 231 L HA -0.110 4.233 4.340 0.006 0.000 0.212 231 L C 2.469 179.346 176.870 0.011 0.000 1.103 231 L CA 1.730 56.610 54.840 0.066 0.000 0.769 231 L CB -0.050 42.065 42.059 0.093 0.000 0.908 231 L HN 0.398 nan 8.230 nan 0.000 0.438 232 E N -0.165 120.072 120.200 0.061 0.000 2.150 232 E HA -0.240 4.114 4.350 0.006 0.000 0.193 232 E C 2.051 178.653 176.600 0.004 0.000 0.985 232 E CA 1.576 57.998 56.400 0.036 0.000 0.814 232 E CB -0.931 28.806 29.700 0.062 0.000 0.752 232 E HN 0.595 nan 8.360 nan 0.000 0.466 233 L N 0.842 122.070 121.223 0.008 0.000 2.201 233 L HA -0.094 4.250 4.340 0.006 0.000 0.212 233 L C 2.585 179.404 176.870 -0.084 0.000 1.105 233 L CA 0.621 55.438 54.840 -0.039 0.000 0.775 233 L CB -0.230 41.800 42.059 -0.049 0.000 0.913 233 L HN 0.006 nan 8.230 nan 0.000 0.440 234 V N -0.520 119.303 119.914 -0.152 0.000 2.302 234 V HA -0.209 3.915 4.120 0.006 0.000 0.243 234 V C 2.712 178.723 176.094 -0.139 0.000 1.036 234 V CA 2.096 64.248 62.300 -0.246 0.000 1.020 234 V CB -0.860 30.627 31.823 -0.560 0.000 0.657 234 V HN 0.605 nan 8.190 nan 0.000 0.453 235 T N -1.088 113.409 114.554 -0.096 0.000 2.759 235 T HA -0.274 4.079 4.350 0.006 0.000 0.269 235 T C 1.717 176.399 174.700 -0.030 0.000 1.042 235 T CA 1.862 63.933 62.100 -0.049 0.000 1.140 235 T CB -0.283 68.568 68.868 -0.028 0.000 0.864 235 T HN 0.419 nan 8.240 nan 0.000 0.455 236 E N 2.329 122.511 120.200 -0.029 0.000 2.015 236 E HA 0.067 4.421 4.350 0.006 0.000 0.191 236 E C 2.494 179.091 176.600 -0.005 0.000 0.991 236 E CA 1.573 57.965 56.400 -0.014 0.000 0.802 236 E CB -1.119 28.573 29.700 -0.014 0.000 0.759 236 E HN 0.533 nan 8.360 nan 0.000 0.447 237 A N 0.245 123.053 122.820 -0.019 0.000 1.940 237 A HA -0.245 4.078 4.320 0.006 0.000 0.221 237 A C 2.561 180.160 177.584 0.025 0.000 1.190 237 A CA 2.235 54.268 52.037 -0.007 0.000 0.647 237 A CB -1.028 17.945 19.000 -0.044 0.000 0.821 237 A HN 0.230 nan 8.150 nan 0.000 0.457 238 V N -0.193 119.724 119.914 0.005 0.000 2.453 238 V HA -0.193 3.930 4.120 0.006 0.000 0.247 238 V C 2.490 178.630 176.094 0.077 0.000 1.048 238 V CA 2.141 64.465 62.300 0.040 0.000 1.049 238 V CB -0.550 31.273 31.823 -0.001 0.000 0.672 238 V HN 0.667 nan 8.190 nan 0.000 0.457 239 K N 0.303 120.724 120.400 0.035 0.000 2.026 239 K HA -0.228 4.095 4.320 0.006 0.000 0.208 239 K C 2.124 178.746 176.600 0.037 0.000 1.048 239 K CA 2.004 58.304 56.287 0.022 0.000 0.929 239 K CB -0.084 32.419 32.500 0.006 0.000 0.713 239 K HN 0.556 nan 8.250 nan 0.000 0.439 240 E N -0.342 119.892 120.200 0.058 0.000 2.047 240 E HA -0.185 4.169 4.350 0.006 0.000 0.191 240 E C 1.874 178.531 176.600 0.094 0.000 0.987 240 E CA 1.225 57.661 56.400 0.060 0.000 0.799 240 E CB -0.213 29.523 29.700 0.061 0.000 0.752 240 E HN 0.281 nan 8.360 nan 0.000 0.449 241 F N 1.217 121.154 119.950 -0.021 0.000 2.069 241 F HA -0.232 4.299 4.527 0.006 0.000 0.298 241 F C 2.162 177.943 175.800 -0.031 0.000 1.113 241 F CA 1.391 59.382 58.000 -0.015 0.000 1.214 241 F CB -0.009 38.984 39.000 -0.012 0.000 0.978 241 F HN -0.043 nan 8.300 nan 0.000 0.474 242 M N -0.122 119.490 119.600 0.020 0.000 2.229 242 M HA -0.129 4.355 4.480 0.006 0.000 0.264 242 M C 2.329 178.518 176.300 -0.185 0.000 1.063 242 M CA 1.249 56.437 55.300 -0.188 0.000 1.114 242 M CB -1.281 31.236 32.600 -0.138 0.000 1.387 242 M HN 0.286 nan 8.290 nan 0.000 0.420 243 L N -0.256 120.908 121.223 -0.099 0.000 1.989 243 L HA -0.250 4.093 4.340 0.006 0.000 0.211 243 L C 2.387 179.202 176.870 -0.092 0.000 1.071 243 L CA 1.453 56.248 54.840 -0.076 0.000 0.749 243 L CB -0.663 41.373 42.059 -0.039 0.000 0.890 243 L HN 0.289 nan 8.230 nan 0.000 0.431 244 E N -0.444 119.692 120.200 -0.106 0.000 2.082 244 E HA -0.328 4.026 4.350 0.006 0.000 0.215 244 E C 2.255 178.756 176.600 -0.165 0.000 1.048 244 E CA 2.123 58.444 56.400 -0.131 0.000 0.869 244 E CB 0.044 29.648 29.700 -0.159 0.000 0.773 244 E HN 0.378 nan 8.360 nan 0.000 0.466 245 Q N -0.245 119.394 119.800 -0.269 0.000 2.172 245 Q HA -0.101 4.242 4.340 0.006 0.000 0.200 245 Q C 2.421 178.406 176.000 -0.025 0.000 0.964 245 Q CA 1.397 57.093 55.803 -0.179 0.000 0.855 245 Q CB -0.330 28.289 28.738 -0.200 0.000 0.918 245 Q HN 0.653 nan 8.270 nan 0.000 0.444 246 I N -2.845 117.697 120.570 -0.046 0.000 2.761 246 I HA 0.105 4.278 4.170 0.006 0.000 0.261 246 I C 1.927 178.050 176.117 0.010 0.000 1.198 246 I CA 0.950 62.263 61.300 0.022 0.000 1.482 246 I CB -0.436 37.560 38.000 -0.007 0.000 1.100 246 I HN -0.098 nan 8.210 nan 0.000 0.445 247 A N 2.262 125.071 122.820 -0.018 0.000 2.121 247 A HA -0.069 4.254 4.320 0.006 0.000 0.218 247 A C 1.264 178.843 177.584 -0.009 0.000 1.154 247 A CA 1.287 53.315 52.037 -0.014 0.000 0.679 247 A CB -0.347 18.639 19.000 -0.025 0.000 0.795 247 A HN 0.756 nan 8.150 nan 0.000 0.458 248 K N 0.000 120.395 120.400 -0.008 0.000 2.780 248 K HA 0.000 4.324 4.320 0.006 0.000 0.191 248 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 248 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543