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 1geg_1_F DATA FIRST_RESID 2 DATA SEQUENCE KKVALVTGAG QGIGKAIALR LVKDGFAVAI ADYNDATAKA VASEINQAGG DATA SEQUENCE HAVAVKVDVS DRDQVFAAVE QARKTLGGFD VIVNNAGVAP STPIESITPE DATA SEQUENCE IVDKVYNINV KGVIWGIQAA VEAFKKEGHG GKIINACSQA GHVGNPELAV DATA SEQUENCE YSSSKFAVRG LTQTAARDLA PLGITVNGYC PGIVKTPMWA EIDRQVSEAA DATA SEQUENCE GKPLGYGTAE FAKRITLGRL SEPEDVAACV SYLASPDSDY MTGQSLLIDG DATA SEQUENCE GMVFN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.566 176.600 -0.057 0.000 0.988 2 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 2 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 3 K N 1.214 121.502 120.400 -0.187 0.000 2.319 3 K HA 0.331 4.651 4.320 0.001 0.000 0.265 3 K C -0.295 176.345 176.600 0.068 0.000 1.000 3 K CA -0.261 55.927 56.287 -0.165 0.000 0.943 3 K CB 0.867 33.048 32.500 -0.531 0.000 0.950 3 K HN 0.346 nan 8.250 nan 0.000 0.485 4 V N 1.101 121.118 119.914 0.171 0.000 2.604 4 V HA 0.625 4.746 4.120 0.001 0.000 0.305 4 V C -0.370 175.723 176.094 -0.002 0.000 1.043 4 V CA -0.980 61.405 62.300 0.141 0.000 0.888 4 V CB 1.689 33.558 31.823 0.077 0.000 0.995 4 V HN 0.863 nan 8.190 nan 0.000 0.429 5 A N 4.539 127.313 122.820 -0.077 0.000 2.435 5 A HA 0.934 5.255 4.320 0.001 0.000 0.304 5 A C -1.365 176.091 177.584 -0.214 0.000 1.064 5 A CA -0.591 51.256 52.037 -0.317 0.000 0.727 5 A CB 1.763 20.452 19.000 -0.517 0.000 1.284 5 A HN 0.930 nan 8.150 nan 0.000 0.415 6 L N 2.326 123.436 121.223 -0.187 0.000 2.341 6 L HA 0.801 5.141 4.340 0.001 0.000 0.278 6 L C -1.570 175.295 176.870 -0.009 0.000 1.005 6 L CA -0.676 54.169 54.840 0.009 0.000 0.818 6 L CB 1.864 44.064 42.059 0.236 0.000 1.259 6 L HN 0.451 nan 8.230 nan 0.000 0.418 7 V N 3.046 122.959 119.914 -0.003 0.000 2.444 7 V HA 0.417 4.537 4.120 0.001 0.000 0.294 7 V C 0.262 176.378 176.094 0.036 0.000 1.022 7 V CA -0.481 61.821 62.300 0.003 0.000 0.850 7 V CB 1.786 33.593 31.823 -0.028 0.000 0.992 7 V HN 0.867 nan 8.190 nan 0.000 0.426 8 T N 0.679 115.264 114.554 0.052 0.000 2.913 8 T HA 0.564 4.914 4.350 0.001 0.000 0.287 8 T C 1.094 175.833 174.700 0.066 0.000 1.008 8 T CA 0.364 62.501 62.100 0.060 0.000 1.067 8 T CB 1.414 70.316 68.868 0.056 0.000 0.996 8 T HN 1.942 nan 8.240 nan 0.000 0.513 9 G N 0.856 109.702 108.800 0.077 0.000 2.198 9 G HA2 -0.110 3.850 3.960 0.001 0.000 0.260 9 G HA3 -0.110 3.850 3.960 0.001 0.000 0.260 9 G C 0.785 175.729 174.900 0.074 0.000 1.025 9 G CA 0.038 45.189 45.100 0.086 0.000 0.769 9 G HN 1.541 nan 8.290 nan 0.000 0.507 10 A N -0.187 122.670 122.820 0.061 0.000 2.238 10 A HA 0.527 4.848 4.320 0.001 0.000 0.208 10 A C 2.394 180.003 177.584 0.041 0.000 1.177 10 A CA 1.652 53.714 52.037 0.042 0.000 0.804 10 A CB -0.298 18.718 19.000 0.027 0.000 0.823 10 A HN 1.470 nan 8.150 nan 0.000 0.482 11 G N -0.396 108.436 108.800 0.054 0.000 2.484 11 G HA2 0.179 4.139 3.960 0.001 0.000 0.218 11 G HA3 0.179 4.139 3.960 0.001 0.000 0.218 11 G C 0.618 175.541 174.900 0.038 0.000 1.130 11 G CA 0.951 46.078 45.100 0.044 0.000 0.784 11 G HN 0.796 nan 8.290 nan 0.000 0.543 12 Q N -3.434 116.393 119.800 0.045 0.000 2.832 12 Q HA 0.490 4.830 4.340 0.001 0.000 0.322 12 Q C 0.598 176.625 176.000 0.044 0.000 0.842 12 Q CA -0.412 55.414 55.803 0.040 0.000 0.780 12 Q CB 0.369 29.132 28.738 0.041 0.000 1.411 12 Q HN 0.789 nan 8.270 nan 0.000 0.490 13 G N 0.849 109.673 108.800 0.041 0.000 2.627 13 G HA2 -0.363 3.597 3.960 0.001 0.000 0.312 13 G HA3 -0.363 3.597 3.960 0.001 0.000 0.312 13 G C 0.751 175.676 174.900 0.041 0.000 1.299 13 G CA 0.743 45.870 45.100 0.045 0.000 0.989 13 G HN 0.788 nan 8.290 nan 0.000 0.547 14 I N 1.634 122.237 120.570 0.054 0.000 2.226 14 I HA -0.095 4.076 4.170 0.001 0.000 0.245 14 I C 3.118 179.253 176.117 0.029 0.000 1.100 14 I CA 1.832 63.161 61.300 0.048 0.000 1.374 14 I CB -0.834 37.226 38.000 0.099 0.000 1.057 14 I HN 0.624 nan 8.210 nan 0.000 0.413 15 G N 0.870 109.701 108.800 0.051 0.000 2.440 15 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 15 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 15 G C 1.714 176.622 174.900 0.013 0.000 1.154 15 G CA 0.918 46.041 45.100 0.038 0.000 0.767 15 G HN 0.333 nan 8.290 nan 0.000 0.552 16 K N 0.561 120.973 120.400 0.019 0.000 2.057 16 K HA 0.087 4.408 4.320 0.001 0.000 0.206 16 K C 2.773 179.372 176.600 -0.002 0.000 1.050 16 K CA 1.219 57.513 56.287 0.012 0.000 0.935 16 K CB -0.315 32.197 32.500 0.019 0.000 0.715 16 K HN 0.196 nan 8.250 nan 0.000 0.439 17 A N 1.312 124.129 122.820 -0.005 0.000 1.933 17 A HA -0.122 4.198 4.320 0.001 0.000 0.218 17 A C 2.067 179.627 177.584 -0.040 0.000 1.175 17 A CA 1.387 53.414 52.037 -0.016 0.000 0.628 17 A CB -0.522 18.469 19.000 -0.015 0.000 0.814 17 A HN 0.351 nan 8.150 nan 0.000 0.444 18 I N -0.338 120.195 120.570 -0.061 0.000 2.179 18 I HA -0.275 3.895 4.170 0.001 0.000 0.242 18 I C 3.008 179.072 176.117 -0.089 0.000 1.088 18 I CA 1.019 62.256 61.300 -0.105 0.000 1.357 18 I CB -0.379 37.535 38.000 -0.144 0.000 1.051 18 I HN 0.360 nan 8.210 nan 0.000 0.409 19 A N 1.055 123.838 122.820 -0.061 0.000 1.883 19 A HA -0.199 4.122 4.320 0.001 0.000 0.217 19 A C 2.302 179.870 177.584 -0.026 0.000 1.186 19 A CA 1.606 53.614 52.037 -0.049 0.000 0.624 19 A CB -0.980 18.007 19.000 -0.023 0.000 0.822 19 A HN 0.392 nan 8.150 nan 0.000 0.444 20 L N -1.317 119.898 121.223 -0.013 0.000 2.083 20 L HA -0.181 4.159 4.340 0.001 0.000 0.209 20 L C 2.777 179.651 176.870 0.006 0.000 1.083 20 L CA 1.668 56.510 54.840 0.003 0.000 0.752 20 L CB -0.450 41.612 42.059 0.004 0.000 0.899 20 L HN 0.391 nan 8.230 nan 0.000 0.433 21 R N 0.485 120.979 120.500 -0.010 0.000 2.075 21 R HA -0.140 4.200 4.340 0.001 0.000 0.232 21 R C 2.030 178.343 176.300 0.021 0.000 1.126 21 R CA 1.524 57.623 56.100 -0.002 0.000 0.963 21 R CB -0.687 29.598 30.300 -0.025 0.000 0.858 21 R HN 0.091 nan 8.270 nan 0.000 0.435 22 L N -0.104 121.112 121.223 -0.011 0.000 2.083 22 L HA -0.089 4.252 4.340 0.001 0.000 0.209 22 L C 2.307 179.283 176.870 0.177 0.000 1.083 22 L CA 1.274 56.128 54.840 0.024 0.000 0.752 22 L CB -0.770 41.159 42.059 -0.217 0.000 0.899 22 L HN 0.042 nan 8.230 nan 0.000 0.433 23 V N -0.498 119.474 119.914 0.098 0.000 2.343 23 V HA -0.316 3.804 4.120 0.001 0.000 0.247 23 V C 2.586 178.736 176.094 0.094 0.000 1.051 23 V CA 1.830 64.195 62.300 0.108 0.000 1.036 23 V CB -0.542 31.321 31.823 0.067 0.000 0.654 23 V HN 0.479 nan 8.190 nan 0.000 0.451 24 K N -0.158 120.285 120.400 0.071 0.000 2.147 24 K HA -0.211 4.109 4.320 0.001 0.000 0.205 24 K C 1.629 178.267 176.600 0.063 0.000 1.049 24 K CA 1.692 58.011 56.287 0.053 0.000 0.936 24 K CB -0.165 32.358 32.500 0.038 0.000 0.722 24 K HN 0.434 nan 8.250 nan 0.000 0.446 25 D N -0.879 119.585 120.400 0.108 0.000 2.348 25 D HA -0.023 4.618 4.640 0.001 0.000 0.216 25 D C 1.076 177.406 176.300 0.049 0.000 0.970 25 D CA 1.293 55.364 54.000 0.117 0.000 0.889 25 D CB 0.547 41.491 40.800 0.239 0.000 0.912 25 D HN 0.556 nan 8.370 nan 0.000 0.524 26 G N -0.481 108.354 108.800 0.059 0.000 2.192 26 G HA2 -0.210 3.750 3.960 0.001 0.000 0.193 26 G HA3 -0.210 3.750 3.960 0.001 0.000 0.193 26 G C 0.085 174.939 174.900 -0.077 0.000 0.999 26 G CA -0.633 44.441 45.100 -0.043 0.000 0.659 26 G HN 0.189 nan 8.290 nan 0.000 0.503 27 F N 1.704 121.645 119.950 -0.014 0.000 2.389 27 F HA 0.652 5.179 4.527 0.001 0.000 0.337 27 F C 0.970 176.766 175.800 -0.007 0.000 1.112 27 F CA 0.214 58.200 58.000 -0.022 0.000 1.192 27 F CB 1.368 40.341 39.000 -0.046 0.000 1.185 27 F HN 0.260 nan 8.300 nan 0.000 0.552 28 A N 2.581 125.522 122.820 0.201 0.000 2.301 28 A HA 0.693 5.013 4.320 0.001 0.000 0.298 28 A C -0.944 176.672 177.584 0.053 0.000 1.185 28 A CA -0.516 51.574 52.037 0.088 0.000 0.830 28 A CB 0.485 19.509 19.000 0.040 0.000 1.112 28 A HN 0.535 nan 8.150 nan 0.000 0.508 29 V N 1.383 121.291 119.914 -0.010 0.000 2.735 29 V HA 0.684 4.805 4.120 0.001 0.000 0.310 29 V C 0.383 176.452 176.094 -0.041 0.000 1.061 29 V CA -0.490 61.795 62.300 -0.025 0.000 0.913 29 V CB 1.769 33.580 31.823 -0.020 0.000 1.005 29 V HN 1.169 nan 8.190 nan 0.000 0.428 30 A N 5.199 128.008 122.820 -0.019 0.000 2.252 30 A HA 0.716 5.036 4.320 0.001 0.000 0.309 30 A C -0.372 177.221 177.584 0.015 0.000 1.285 30 A CA -0.417 51.625 52.037 0.008 0.000 0.900 30 A CB 0.092 19.127 19.000 0.058 0.000 1.157 30 A HN 0.622 nan 8.150 nan 0.000 0.536 31 I N 3.111 123.691 120.570 0.016 0.000 2.269 31 I HA 0.279 4.450 4.170 0.001 0.000 0.293 31 I C 0.787 176.928 176.117 0.039 0.000 1.106 31 I CA 0.066 61.380 61.300 0.024 0.000 1.248 31 I CB -0.172 37.841 38.000 0.022 0.000 1.444 31 I HN 0.636 nan 8.210 nan 0.000 0.497 32 A N 6.059 128.908 122.820 0.049 0.000 2.274 32 A HA 0.649 4.970 4.320 0.001 0.000 0.309 32 A C -0.199 177.433 177.584 0.080 0.000 1.226 32 A CA -0.322 51.754 52.037 0.064 0.000 0.853 32 A CB 1.013 20.053 19.000 0.066 0.000 1.146 32 A HN 0.698 nan 8.150 nan 0.000 0.518 33 D N 0.753 121.213 120.400 0.100 0.000 2.663 33 D HA 0.135 4.775 4.640 0.001 0.000 0.233 33 D C -0.477 175.946 176.300 0.204 0.000 1.240 33 D CA -0.259 53.832 54.000 0.152 0.000 0.774 33 D CB 1.060 41.933 40.800 0.121 0.000 1.443 33 D HN 0.479 nan 8.370 nan 0.000 0.441 34 Y N 2.016 122.336 120.300 0.033 0.000 2.546 34 Y HA 0.276 4.827 4.550 0.001 0.000 0.287 34 Y C 0.167 176.083 175.900 0.025 0.000 1.158 34 Y CA -0.090 58.029 58.100 0.031 0.000 1.307 34 Y CB -0.542 37.939 38.460 0.035 0.000 1.036 34 Y HN 0.200 nan 8.280 nan 0.000 0.532 35 N N 1.566 120.188 118.700 -0.130 0.000 2.558 35 N HA 0.013 4.754 4.740 0.001 0.000 0.233 35 N C 0.329 175.791 175.510 -0.080 0.000 1.038 35 N CA -0.094 52.811 53.050 -0.241 0.000 0.934 35 N CB 0.316 38.695 38.487 -0.179 0.000 1.175 35 N HN 0.256 nan 8.380 nan 0.000 0.512 36 D N 3.248 123.604 120.400 -0.074 0.000 2.123 36 D HA -0.183 4.458 4.640 0.001 0.000 0.196 36 D C 1.851 178.138 176.300 -0.022 0.000 0.992 36 D CA 1.667 55.650 54.000 -0.028 0.000 0.833 36 D CB 0.188 40.973 40.800 -0.025 0.000 0.954 36 D HN 0.661 nan 8.370 nan 0.000 0.455 37 A N -0.421 122.377 122.820 -0.037 0.000 1.858 37 A HA -0.188 4.133 4.320 0.001 0.000 0.216 37 A C 2.425 180.001 177.584 -0.013 0.000 1.190 37 A CA 2.954 54.976 52.037 -0.024 0.000 0.617 37 A CB -1.426 17.555 19.000 -0.032 0.000 0.827 37 A HN 0.464 nan 8.150 nan 0.000 0.443 38 T N -2.225 112.320 114.554 -0.015 0.000 2.904 38 T HA 0.145 4.496 4.350 0.001 0.000 0.267 38 T C 1.941 176.648 174.700 0.011 0.000 1.059 38 T CA 1.541 63.641 62.100 0.000 0.000 1.137 38 T CB -0.549 68.322 68.868 0.005 0.000 0.879 38 T HN 0.569 nan 8.240 nan 0.000 0.467 39 A N 2.208 125.036 122.820 0.014 0.000 1.902 39 A HA -0.040 4.280 4.320 0.001 0.000 0.217 39 A C 2.441 180.037 177.584 0.019 0.000 1.181 39 A CA 1.631 53.682 52.037 0.024 0.000 0.623 39 A CB -0.598 18.420 19.000 0.031 0.000 0.818 39 A HN 0.561 nan 8.150 nan 0.000 0.443 40 K N -0.409 120.000 120.400 0.014 0.000 2.097 40 K HA 0.011 4.331 4.320 0.001 0.000 0.205 40 K C 2.287 178.897 176.600 0.015 0.000 1.050 40 K CA 0.964 57.260 56.287 0.015 0.000 0.938 40 K CB -0.279 32.227 32.500 0.011 0.000 0.718 40 K HN 0.441 nan 8.250 nan 0.000 0.442 41 A N 0.919 123.746 122.820 0.012 0.000 1.902 41 A HA -0.122 4.198 4.320 0.001 0.000 0.217 41 A C 2.333 179.927 177.584 0.016 0.000 1.181 41 A CA 1.398 53.443 52.037 0.012 0.000 0.623 41 A CB -0.614 18.392 19.000 0.009 0.000 0.818 41 A HN 0.064 nan 8.150 nan 0.000 0.443 42 V N -0.170 119.754 119.914 0.017 0.000 2.358 42 V HA -0.217 3.903 4.120 0.001 0.000 0.246 42 V C 3.049 179.156 176.094 0.022 0.000 1.047 42 V CA 1.869 64.181 62.300 0.019 0.000 1.035 42 V CB -1.237 30.597 31.823 0.019 0.000 0.658 42 V HN 0.607 nan 8.190 nan 0.000 0.452 43 A N -0.661 122.173 122.820 0.023 0.000 1.933 43 A HA -0.237 4.084 4.320 0.001 0.000 0.218 43 A C 2.559 180.163 177.584 0.033 0.000 1.175 43 A CA 2.226 54.279 52.037 0.027 0.000 0.628 43 A CB -0.753 18.263 19.000 0.027 0.000 0.814 43 A HN 0.480 nan 8.150 nan 0.000 0.444 44 S N -0.642 115.075 115.700 0.028 0.000 2.368 44 S HA -0.219 4.251 4.470 0.001 0.000 0.225 44 S C 2.057 176.673 174.600 0.028 0.000 1.030 44 S CA 1.669 59.886 58.200 0.028 0.000 0.999 44 S CB -0.357 62.856 63.200 0.022 0.000 0.844 44 S HN 0.703 nan 8.310 nan 0.000 0.459 45 E N 0.283 120.497 120.200 0.024 0.000 2.085 45 E HA -0.154 4.197 4.350 0.001 0.000 0.194 45 E C 2.011 178.627 176.600 0.027 0.000 0.994 45 E CA 1.565 57.979 56.400 0.023 0.000 0.801 45 E CB -0.285 29.426 29.700 0.019 0.000 0.743 45 E HN 0.659 nan 8.360 nan 0.000 0.453 46 I N 1.284 121.874 120.570 0.032 0.000 2.142 46 I HA -0.278 3.892 4.170 0.001 0.000 0.240 46 I C 2.264 178.411 176.117 0.050 0.000 1.078 46 I CA 0.968 62.293 61.300 0.040 0.000 1.343 46 I CB -0.457 37.569 38.000 0.043 0.000 1.046 46 I HN 0.162 nan 8.210 nan 0.000 0.405 47 N N 0.722 119.456 118.700 0.056 0.000 2.166 47 N HA -0.203 4.538 4.740 0.001 0.000 0.186 47 N C 1.845 177.381 175.510 0.042 0.000 1.019 47 N CA 1.267 54.355 53.050 0.063 0.000 0.856 47 N CB -0.321 38.209 38.487 0.071 0.000 0.993 47 N HN 0.493 nan 8.380 nan 0.000 0.426 48 Q N 0.115 119.935 119.800 0.033 0.000 2.226 48 Q HA 0.050 4.390 4.340 0.001 0.000 0.204 48 Q C 1.407 177.421 176.000 0.022 0.000 0.975 48 Q CA 1.141 56.958 55.803 0.024 0.000 0.866 48 Q CB -0.012 28.739 28.738 0.021 0.000 0.915 48 Q HN 0.353 nan 8.270 nan 0.000 0.440 49 A N -0.487 122.348 122.820 0.025 0.000 2.251 49 A HA 0.329 4.650 4.320 0.001 0.000 0.209 49 A C 1.373 178.971 177.584 0.024 0.000 1.187 49 A CA 0.766 52.817 52.037 0.023 0.000 0.823 49 A CB -0.063 18.951 19.000 0.023 0.000 0.846 49 A HN 0.446 nan 8.150 nan 0.000 0.486 50 G N -2.105 106.711 108.800 0.027 0.000 2.176 50 G HA2 -0.049 3.912 3.960 0.001 0.000 0.232 50 G HA3 -0.049 3.912 3.960 0.001 0.000 0.232 50 G C 0.778 175.700 174.900 0.037 0.000 0.986 50 G CA 0.199 45.313 45.100 0.024 0.000 0.643 50 G HN 1.303 nan 8.290 nan 0.000 0.522 51 G N -0.968 107.865 108.800 0.056 0.000 2.563 51 G HA2 0.516 4.477 3.960 0.001 0.000 0.283 51 G HA3 0.516 4.477 3.960 0.001 0.000 0.283 51 G C -0.543 174.445 174.900 0.146 0.000 1.309 51 G CA 0.019 45.171 45.100 0.087 0.000 1.022 51 G HN 0.737 nan 8.290 nan 0.000 0.501 52 H N -0.903 118.188 119.070 0.034 0.000 2.800 52 H HA 0.691 5.247 4.556 0.001 0.000 0.322 52 H C -0.463 174.892 175.328 0.045 0.000 0.979 52 H CA -0.230 55.840 56.048 0.037 0.000 1.277 52 H CB 0.737 30.522 29.762 0.037 0.000 1.484 52 H HN 0.679 nan 8.280 nan 0.000 0.512 53 A N 3.744 126.605 122.820 0.069 0.000 2.587 53 A HA 0.719 5.040 4.320 0.001 0.000 0.293 53 A C -1.490 176.076 177.584 -0.029 0.000 1.087 53 A CA -0.456 51.555 52.037 -0.044 0.000 0.692 53 A CB 1.784 20.793 19.000 0.015 0.000 1.291 53 A HN 0.588 nan 8.150 nan 0.000 0.407 54 V N 0.297 120.187 119.914 -0.040 0.000 2.808 54 V HA 0.764 4.884 4.120 0.001 0.000 0.308 54 V C -0.137 175.963 176.094 0.010 0.000 1.099 54 V CA 0.075 62.373 62.300 -0.004 0.000 0.920 54 V CB 1.677 33.492 31.823 -0.013 0.000 1.014 54 V HN 1.997 nan 8.190 nan 0.000 0.425 55 A N 5.615 128.448 122.820 0.022 0.000 2.309 55 A HA 0.818 5.138 4.320 0.001 0.000 0.298 55 A C -0.821 176.780 177.584 0.030 0.000 1.165 55 A CA -0.389 51.663 52.037 0.026 0.000 0.821 55 A CB 1.204 20.219 19.000 0.025 0.000 1.102 55 A HN 1.203 nan 8.150 nan 0.000 0.500 56 V N 3.156 123.092 119.914 0.036 0.000 2.525 56 V HA 0.303 4.423 4.120 0.001 0.000 0.299 56 V C 0.039 176.162 176.094 0.050 0.000 1.034 56 V CA -0.807 61.517 62.300 0.040 0.000 0.863 56 V CB 1.659 33.508 31.823 0.043 0.000 0.999 56 V HN 0.965 nan 8.190 nan 0.000 0.423 57 K N 3.611 124.039 120.400 0.048 0.000 2.297 57 K HA 0.683 5.003 4.320 0.001 0.000 0.286 57 K C -1.146 175.499 176.600 0.075 0.000 1.053 57 K CA -0.113 56.211 56.287 0.061 0.000 0.940 57 K CB 1.371 33.898 32.500 0.046 0.000 1.019 57 K HN 0.545 nan 8.250 nan 0.000 0.475 58 V N 3.587 123.566 119.914 0.107 0.000 2.950 58 V HA 0.191 4.312 4.120 0.001 0.000 0.295 58 V C -2.133 174.046 176.094 0.142 0.000 1.297 58 V CA -0.880 61.485 62.300 0.108 0.000 0.962 58 V CB 2.043 33.916 31.823 0.083 0.000 1.081 58 V HN 0.946 nan 8.190 nan 0.000 0.432 59 D N 4.524 124.997 120.400 0.122 0.000 2.412 59 D HA 0.281 4.921 4.640 0.001 0.000 0.224 59 D C 1.141 177.488 176.300 0.079 0.000 1.093 59 D CA 0.298 54.349 54.000 0.085 0.000 0.850 59 D CB 1.802 42.657 40.800 0.093 0.000 1.046 59 D HN 0.748 nan 8.370 nan 0.000 0.507 60 V N 2.374 122.323 119.914 0.058 0.000 2.982 60 V HA -0.173 3.947 4.120 0.001 0.000 0.265 60 V C 1.739 177.954 176.094 0.202 0.000 1.122 60 V CA 1.918 64.285 62.300 0.112 0.000 1.143 60 V CB -1.125 30.731 31.823 0.056 0.000 0.726 60 V HN 0.517 nan 8.190 nan 0.000 0.507 61 S N -0.091 115.696 115.700 0.145 0.000 2.481 61 S HA -0.065 4.405 4.470 0.001 0.000 0.231 61 S C 0.742 175.573 174.600 0.384 0.000 0.996 61 S CA 0.757 59.087 58.200 0.217 0.000 0.942 61 S CB -0.631 62.632 63.200 0.106 0.000 0.768 61 S HN 0.741 nan 8.310 nan 0.000 0.520 62 D N 0.924 121.471 120.400 0.244 0.000 2.317 62 D HA 0.339 4.980 4.640 0.001 0.000 0.234 62 D C 1.043 177.310 176.300 -0.054 0.000 1.112 62 D CA -0.601 53.460 54.000 0.101 0.000 0.840 62 D CB 0.980 41.809 40.800 0.048 0.000 1.078 62 D HN 0.105 nan 8.370 nan 0.000 0.486 63 R N 2.973 123.149 120.500 -0.540 0.000 2.096 63 R HA -0.174 4.166 4.340 0.001 0.000 0.240 63 R C 0.756 176.919 176.300 -0.229 0.000 1.139 63 R CA 1.729 57.305 56.100 -0.874 0.000 0.952 63 R CB 0.058 29.460 30.300 -1.496 0.000 0.854 63 R HN 0.571 nan 8.270 nan 0.000 0.436 64 D N 0.225 120.497 120.400 -0.213 0.000 2.117 64 D HA -0.179 4.462 4.640 0.001 0.000 0.197 64 D C 1.972 178.274 176.300 0.004 0.000 0.987 64 D CA 1.259 55.194 54.000 -0.107 0.000 0.829 64 D CB -0.193 40.533 40.800 -0.123 0.000 0.961 64 D HN 0.461 nan 8.370 nan 0.000 0.460 65 Q N 0.254 120.059 119.800 0.008 0.000 2.119 65 Q HA -0.076 4.264 4.340 0.001 0.000 0.201 65 Q C 2.434 178.472 176.000 0.063 0.000 0.972 65 Q CA 0.650 56.477 55.803 0.041 0.000 0.847 65 Q CB 0.162 28.931 28.738 0.050 0.000 0.903 65 Q HN 0.152 nan 8.270 nan 0.000 0.433 66 V N 0.144 120.110 119.914 0.086 0.000 2.307 66 V HA -0.232 3.889 4.120 0.001 0.000 0.245 66 V C 1.826 177.915 176.094 -0.008 0.000 1.045 66 V CA 1.677 64.015 62.300 0.063 0.000 1.024 66 V CB -0.565 31.332 31.823 0.123 0.000 0.651 66 V HN 0.255 nan 8.190 nan 0.000 0.449 67 F N 0.784 120.686 119.950 -0.080 0.000 2.171 67 F HA -0.152 4.375 4.527 0.001 0.000 0.300 67 F C 2.422 178.158 175.800 -0.107 0.000 1.090 67 F CA 1.517 59.448 58.000 -0.114 0.000 1.293 67 F CB -0.754 38.169 39.000 -0.129 0.000 1.013 67 F HN 0.088 nan 8.300 nan 0.000 0.486 68 A N -0.241 122.643 122.820 0.105 0.000 1.902 68 A HA -0.066 4.255 4.320 0.001 0.000 0.217 68 A C 2.386 179.975 177.584 0.008 0.000 1.181 68 A CA 1.663 53.724 52.037 0.041 0.000 0.623 68 A CB -1.264 17.755 19.000 0.031 0.000 0.818 68 A HN 0.310 nan 8.150 nan 0.000 0.443 69 A N -0.595 122.228 122.820 0.005 0.000 1.898 69 A HA 0.023 4.343 4.320 0.001 0.000 0.216 69 A C 2.222 179.787 177.584 -0.031 0.000 1.181 69 A CA 1.732 53.770 52.037 0.003 0.000 0.620 69 A CB -0.883 18.130 19.000 0.023 0.000 0.819 69 A HN 0.370 nan 8.150 nan 0.000 0.442 70 V N 0.065 119.905 119.914 -0.124 0.000 2.358 70 V HA -0.229 3.891 4.120 0.001 0.000 0.246 70 V C 2.601 178.526 176.094 -0.283 0.000 1.047 70 V CA 2.403 64.524 62.300 -0.298 0.000 1.035 70 V CB -0.671 30.797 31.823 -0.592 0.000 0.658 70 V HN 0.734 nan 8.190 nan 0.000 0.452 71 E N 0.352 120.443 120.200 -0.181 0.000 2.110 71 E HA -0.267 4.083 4.350 0.001 0.000 0.193 71 E C 2.255 178.831 176.600 -0.040 0.000 0.988 71 E CA 1.762 58.096 56.400 -0.109 0.000 0.804 71 E CB -0.331 29.340 29.700 -0.047 0.000 0.745 71 E HN 0.658 nan 8.360 nan 0.000 0.458 72 Q N -0.559 119.231 119.800 -0.016 0.000 2.084 72 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 72 Q C 2.028 178.050 176.000 0.038 0.000 0.978 72 Q CA 1.561 57.373 55.803 0.015 0.000 0.844 72 Q CB -0.260 28.490 28.738 0.019 0.000 0.898 72 Q HN 0.361 nan 8.270 nan 0.000 0.426 73 A N 1.126 123.980 122.820 0.056 0.000 1.877 73 A HA -0.206 4.115 4.320 0.001 0.000 0.216 73 A C 2.115 179.796 177.584 0.162 0.000 1.186 73 A CA 1.484 53.594 52.037 0.122 0.000 0.620 73 A CB -0.655 18.484 19.000 0.232 0.000 0.822 73 A HN 0.415 nan 8.150 nan 0.000 0.443 74 R N -0.544 120.050 120.500 0.156 0.000 2.083 74 R HA -0.157 4.184 4.340 0.001 0.000 0.237 74 R C 2.020 178.388 176.300 0.114 0.000 1.137 74 R CA 1.733 57.936 56.100 0.171 0.000 0.951 74 R CB -0.129 30.195 30.300 0.040 0.000 0.851 74 R HN 0.283 nan 8.270 nan 0.000 0.434 75 K N -0.572 119.869 120.400 0.068 0.000 2.031 75 K HA -0.031 4.290 4.320 0.001 0.000 0.205 75 K C 2.081 178.724 176.600 0.072 0.000 1.049 75 K CA 1.750 58.074 56.287 0.060 0.000 0.939 75 K CB -0.350 32.173 32.500 0.038 0.000 0.717 75 K HN 0.229 nan 8.250 nan 0.000 0.438 76 T N 2.058 116.654 114.554 0.068 0.000 2.812 76 T HA 0.003 4.354 4.350 0.001 0.000 0.264 76 T C 1.831 176.588 174.700 0.095 0.000 1.042 76 T CA 0.866 63.011 62.100 0.074 0.000 1.140 76 T CB 0.005 68.904 68.868 0.053 0.000 0.870 76 T HN 0.092 nan 8.240 nan 0.000 0.445 77 L N 0.152 121.418 121.223 0.072 0.000 2.567 77 L HA 0.311 4.651 4.340 0.001 0.000 0.225 77 L C 1.850 178.800 176.870 0.133 0.000 1.119 77 L CA 0.288 55.166 54.840 0.062 0.000 0.871 77 L CB -0.301 41.743 42.059 -0.025 0.000 1.036 77 L HN 0.482 nan 8.230 nan 0.000 0.459 78 G N 0.212 109.090 108.800 0.130 0.000 2.136 78 G HA2 -0.101 3.860 3.960 0.001 0.000 0.242 78 G HA3 -0.101 3.860 3.960 0.001 0.000 0.242 78 G C 0.362 175.348 174.900 0.143 0.000 0.989 78 G CA -0.029 45.147 45.100 0.126 0.000 0.682 78 G HN 0.725 nan 8.290 nan 0.000 0.522 79 G N -1.802 107.108 108.800 0.183 0.000 2.315 79 G HA2 0.612 4.572 3.960 0.001 0.000 0.294 79 G HA3 0.612 4.572 3.960 0.001 0.000 0.294 79 G C -1.663 173.451 174.900 0.356 0.000 1.300 79 G CA -0.036 45.211 45.100 0.244 0.000 0.843 79 G HN 1.388 nan 8.290 nan 0.000 0.527 80 F N 0.914 121.011 119.950 0.245 0.000 2.722 80 F HA 0.509 5.036 4.527 0.001 0.000 0.336 80 F C -0.390 175.720 175.800 0.516 0.000 1.216 80 F CA -0.748 57.423 58.000 0.286 0.000 1.065 80 F CB 1.996 41.100 39.000 0.173 0.000 1.325 80 F HN 0.443 nan 8.300 nan 0.000 0.524 81 D N 3.135 123.588 120.400 0.087 0.000 2.415 81 D HA 0.249 4.890 4.640 0.001 0.000 0.269 81 D C -0.631 175.730 176.300 0.102 0.000 1.099 81 D CA 0.641 54.745 54.000 0.173 0.000 0.865 81 D CB 1.953 42.802 40.800 0.082 0.000 1.359 81 D HN 0.131 nan 8.370 nan 0.000 0.506 82 V N 1.803 121.644 119.914 -0.120 0.000 2.851 82 V HA 0.428 4.549 4.120 0.001 0.000 0.307 82 V C -0.997 174.951 176.094 -0.243 0.000 1.129 82 V CA -0.846 61.403 62.300 -0.086 0.000 0.932 82 V CB 3.259 34.964 31.823 -0.197 0.000 1.024 82 V HN -0.010 nan 8.190 nan 0.000 0.426 83 I N 3.753 124.332 120.570 0.014 0.000 2.545 83 I HA 0.697 4.868 4.170 0.001 0.000 0.292 83 I C -1.279 174.863 176.117 0.043 0.000 1.040 83 I CA -0.700 60.633 61.300 0.055 0.000 1.068 83 I CB 2.024 40.159 38.000 0.225 0.000 1.251 83 I HN 0.418 nan 8.210 nan 0.000 0.424 84 V N 6.958 126.886 119.914 0.025 0.000 2.326 84 V HA 0.354 4.475 4.120 0.001 0.000 0.281 84 V C -0.267 175.875 176.094 0.081 0.000 1.015 84 V CA -0.790 61.545 62.300 0.060 0.000 0.823 84 V CB 1.051 32.885 31.823 0.018 0.000 1.009 84 V HN 0.627 nan 8.190 nan 0.000 0.436 85 N N 3.899 122.645 118.700 0.075 0.000 2.807 85 N HA 0.074 4.814 4.740 0.001 0.000 0.259 85 N C 0.830 176.365 175.510 0.041 0.000 1.149 85 N CA 0.101 53.174 53.050 0.038 0.000 1.042 85 N CB 0.686 39.170 38.487 -0.005 0.000 1.367 85 N HN 0.748 nan 8.380 nan 0.000 0.516 86 N N 1.171 119.921 118.700 0.084 0.000 2.432 86 N HA 0.035 4.775 4.740 0.001 0.000 0.174 86 N C 0.304 175.856 175.510 0.070 0.000 1.037 86 N CA -0.155 52.968 53.050 0.122 0.000 0.892 86 N CB 0.279 38.877 38.487 0.186 0.000 1.049 86 N HN 0.384 nan 8.380 nan 0.000 0.442 87 A N -0.253 122.595 122.820 0.048 0.000 2.565 87 A HA 0.494 4.815 4.320 0.001 0.000 0.237 87 A C 0.610 178.199 177.584 0.008 0.000 1.053 87 A CA 0.750 52.805 52.037 0.030 0.000 0.755 87 A CB -0.499 18.509 19.000 0.014 0.000 0.980 87 A HN 0.467 nan 8.150 nan 0.000 0.506 88 G N -0.544 108.266 108.800 0.016 0.000 2.547 88 G HA2 0.654 4.614 3.960 0.001 0.000 0.291 88 G HA3 0.654 4.614 3.960 0.001 0.000 0.291 88 G C -0.967 173.953 174.900 0.034 0.000 1.471 88 G CA 0.126 45.242 45.100 0.025 0.000 0.798 88 G HN 2.025 nan 8.290 nan 0.000 0.504 89 V N -2.913 117.032 119.914 0.053 0.000 2.914 89 V HA 0.970 5.091 4.120 0.001 0.000 0.314 89 V C 0.063 176.185 176.094 0.047 0.000 1.084 89 V CA -0.650 61.666 62.300 0.027 0.000 0.963 89 V CB 1.710 33.539 31.823 0.010 0.000 1.025 89 V HN 2.246 nan 8.190 nan 0.000 0.432 90 A N 3.590 126.349 122.820 -0.100 0.000 3.266 90 A HA 0.737 5.057 4.320 0.001 0.000 0.310 90 A C -2.516 174.923 177.584 -0.243 0.000 1.066 90 A CA -1.085 50.758 52.037 -0.324 0.000 0.839 90 A CB 0.295 18.732 19.000 -0.938 0.000 1.192 90 A HN 0.767 nan 8.150 nan 0.000 0.496 91 P HA 0.288 nan 4.420 nan 0.000 0.278 91 P C 0.189 177.457 177.300 -0.053 0.000 1.238 91 P CA 0.133 63.189 63.100 -0.074 0.000 0.794 91 P CB 1.473 33.163 31.700 -0.016 0.000 0.955 92 S N 0.819 116.475 115.700 -0.074 0.000 2.565 92 S HA 0.431 4.902 4.470 0.001 0.000 0.276 92 S C 0.189 174.798 174.600 0.016 0.000 1.326 92 S CA -0.364 57.820 58.200 -0.026 0.000 1.045 92 S CB -0.146 63.023 63.200 -0.053 0.000 0.918 92 S HN 0.598 nan 8.310 nan 0.000 0.505 93 T N -0.246 114.340 114.554 0.053 0.000 3.068 93 T HA 0.481 4.832 4.350 0.001 0.000 0.364 93 T C -3.192 171.538 174.700 0.051 0.000 1.161 93 T CA -1.910 60.219 62.100 0.050 0.000 1.155 93 T CB 0.673 69.579 68.868 0.064 0.000 1.060 93 T HN 0.363 nan 8.240 nan 0.000 0.513 94 P HA 0.207 nan 4.420 nan 0.000 0.263 94 P C 1.276 178.595 177.300 0.031 0.000 1.195 94 P CA -0.315 62.808 63.100 0.039 0.000 0.762 94 P CB 0.469 32.187 31.700 0.030 0.000 0.799 95 I N 3.100 123.688 120.570 0.030 0.000 2.145 95 I HA -0.319 3.852 4.170 0.001 0.000 0.244 95 I C 2.253 178.376 176.117 0.011 0.000 1.075 95 I CA 1.676 62.988 61.300 0.020 0.000 1.332 95 I CB -0.528 37.482 38.000 0.015 0.000 1.033 95 I HN 0.518 nan 8.210 nan 0.000 0.410 96 E N 0.616 120.823 120.200 0.010 0.000 2.333 96 E HA -0.168 4.182 4.350 0.001 0.000 0.198 96 E C 1.688 178.291 176.600 0.004 0.000 1.007 96 E CA 1.405 57.808 56.400 0.005 0.000 0.845 96 E CB -0.389 29.314 29.700 0.006 0.000 0.766 96 E HN 0.413 nan 8.360 nan 0.000 0.507 97 S N 0.476 116.180 115.700 0.007 0.000 2.540 97 S HA 0.255 4.725 4.470 0.001 0.000 0.218 97 S C 0.898 175.501 174.600 0.005 0.000 0.977 97 S CA -0.477 57.727 58.200 0.006 0.000 0.918 97 S CB 0.025 63.230 63.200 0.008 0.000 0.806 97 S HN 0.179 nan 8.310 nan 0.000 0.496 98 I N 3.639 124.212 120.570 0.005 0.000 2.683 98 I HA 0.030 4.200 4.170 0.001 0.000 0.286 98 I C 0.923 177.035 176.117 -0.008 0.000 1.175 98 I CA 0.210 61.511 61.300 0.002 0.000 1.429 98 I CB 0.425 38.424 38.000 -0.001 0.000 1.371 98 I HN 0.167 nan 8.210 nan 0.000 0.569 99 T N 2.752 117.301 114.554 -0.008 0.000 2.942 99 T HA 0.421 4.772 4.350 0.001 0.000 0.289 99 T C -2.111 172.575 174.700 -0.023 0.000 1.044 99 T CA -1.988 60.104 62.100 -0.013 0.000 1.023 99 T CB 1.997 70.861 68.868 -0.006 0.000 1.123 99 T HN 0.208 nan 8.240 nan 0.000 0.512 100 P HA -0.041 nan 4.420 nan 0.000 0.216 100 P C 1.113 178.398 177.300 -0.026 0.000 1.150 100 P CA 0.994 64.072 63.100 -0.037 0.000 0.837 100 P CB 0.087 31.770 31.700 -0.029 0.000 0.786 101 E N -0.598 119.596 120.200 -0.011 0.000 2.077 101 E HA -0.137 4.214 4.350 0.001 0.000 0.193 101 E C 2.004 178.610 176.600 0.009 0.000 0.989 101 E CA 0.996 57.397 56.400 0.001 0.000 0.800 101 E CB -1.045 28.658 29.700 0.005 0.000 0.746 101 E HN 0.266 nan 8.360 nan 0.000 0.452 102 I N 0.016 120.591 120.570 0.008 0.000 2.226 102 I HA -0.236 3.934 4.170 0.001 0.000 0.245 102 I C 2.016 178.155 176.117 0.037 0.000 1.100 102 I CA 0.684 61.998 61.300 0.024 0.000 1.374 102 I CB -0.207 37.807 38.000 0.023 0.000 1.057 102 I HN 0.007 nan 8.210 nan 0.000 0.413 103 V N 0.767 120.678 119.914 -0.004 0.000 2.295 103 V HA -0.288 3.832 4.120 0.001 0.000 0.246 103 V C 2.097 178.190 176.094 -0.002 0.000 1.049 103 V CA 1.974 64.243 62.300 -0.052 0.000 1.024 103 V CB -0.674 31.034 31.823 -0.192 0.000 0.648 103 V HN 0.390 nan 8.190 nan 0.000 0.447 104 D N -0.030 120.366 120.400 -0.006 0.000 2.097 104 D HA -0.193 4.448 4.640 0.001 0.000 0.195 104 D C 2.141 178.486 176.300 0.075 0.000 0.989 104 D CA 1.551 55.570 54.000 0.033 0.000 0.827 104 D CB -0.260 40.551 40.800 0.018 0.000 0.966 104 D HN 0.435 nan 8.370 nan 0.000 0.456 105 K N 0.860 121.297 120.400 0.061 0.000 2.032 105 K HA -0.137 4.184 4.320 0.001 0.000 0.209 105 K C 2.019 178.665 176.600 0.076 0.000 1.048 105 K CA 1.148 57.469 56.287 0.057 0.000 0.927 105 K CB -0.038 32.488 32.500 0.043 0.000 0.712 105 K HN -0.046 nan 8.250 nan 0.000 0.441 106 V N 0.365 120.353 119.914 0.124 0.000 2.307 106 V HA -0.217 3.904 4.120 0.001 0.000 0.245 106 V C 2.123 178.303 176.094 0.142 0.000 1.045 106 V CA 1.600 63.989 62.300 0.148 0.000 1.024 106 V CB -0.665 31.291 31.823 0.221 0.000 0.651 106 V HN 0.289 nan 8.190 nan 0.000 0.449 107 Y N 0.965 121.256 120.300 -0.015 0.000 2.293 107 Y HA -0.092 4.458 4.550 0.001 0.000 0.291 107 Y C 2.532 178.395 175.900 -0.062 0.000 1.137 107 Y CA 1.052 59.126 58.100 -0.043 0.000 1.202 107 Y CB -0.598 37.838 38.460 -0.040 0.000 0.990 107 Y HN 0.296 nan 8.280 nan 0.000 0.537 108 N N -0.028 118.740 118.700 0.112 0.000 2.166 108 N HA -0.134 4.606 4.740 0.001 0.000 0.186 108 N C 1.819 177.326 175.510 -0.005 0.000 1.019 108 N CA 1.392 54.474 53.050 0.054 0.000 0.856 108 N CB -0.281 38.253 38.487 0.079 0.000 0.993 108 N HN 0.347 nan 8.380 nan 0.000 0.426 109 I N 0.522 121.081 120.570 -0.017 0.000 2.270 109 I HA -0.117 4.053 4.170 0.001 0.000 0.239 109 I C 1.413 177.473 176.117 -0.093 0.000 1.080 109 I CA 0.657 61.926 61.300 -0.053 0.000 1.383 109 I CB -0.145 37.818 38.000 -0.061 0.000 1.097 109 I HN -0.008 nan 8.210 nan 0.000 0.420 110 N N 0.418 119.055 118.700 -0.106 0.000 2.188 110 N HA -0.103 4.637 4.740 0.001 0.000 0.184 110 N C 1.660 177.025 175.510 -0.241 0.000 1.018 110 N CA 1.179 54.131 53.050 -0.163 0.000 0.858 110 N CB -0.211 38.166 38.487 -0.184 0.000 0.989 110 N HN 0.163 nan 8.380 nan 0.000 0.426 111 V N 0.508 120.254 119.914 -0.279 0.000 2.490 111 V HA 0.045 4.165 4.120 0.001 0.000 0.238 111 V C 1.951 177.830 176.094 -0.359 0.000 1.056 111 V CA 0.786 62.902 62.300 -0.307 0.000 1.075 111 V CB -0.296 31.340 31.823 -0.313 0.000 0.746 111 V HN 0.105 nan 8.190 nan 0.000 0.479 112 K N 0.864 121.029 120.400 -0.391 0.000 2.103 112 K HA -0.125 4.196 4.320 0.001 0.000 0.207 112 K C 2.184 178.202 176.600 -0.971 0.000 1.048 112 K CA 1.576 57.386 56.287 -0.796 0.000 0.930 112 K CB -0.694 31.492 32.500 -0.524 0.000 0.716 112 K HN 0.533 nan 8.250 nan 0.000 0.444 113 G N 0.970 109.510 108.800 -0.434 0.000 2.469 113 G HA2 -0.241 3.719 3.960 0.001 0.000 0.219 113 G HA3 -0.241 3.719 3.960 0.001 0.000 0.219 113 G C 1.550 176.333 174.900 -0.194 0.000 1.150 113 G CA 0.864 45.839 45.100 -0.208 0.000 0.763 113 G HN 0.119 nan 8.290 nan 0.000 0.561 114 V N 1.057 120.829 119.914 -0.237 0.000 2.358 114 V HA -0.100 4.021 4.120 0.001 0.000 0.246 114 V C 2.782 178.770 176.094 -0.177 0.000 1.047 114 V CA 1.359 63.556 62.300 -0.171 0.000 1.035 114 V CB -0.310 31.406 31.823 -0.177 0.000 0.658 114 V HN 0.405 nan 8.190 nan 0.000 0.452 115 I N -1.100 119.272 120.570 -0.330 0.000 2.179 115 I HA -0.280 3.891 4.170 0.001 0.000 0.242 115 I C 2.458 178.583 176.117 0.015 0.000 1.088 115 I CA 2.101 63.242 61.300 -0.266 0.000 1.357 115 I CB -0.397 37.279 38.000 -0.541 0.000 1.051 115 I HN 0.380 nan 8.210 nan 0.000 0.409 116 W N 0.750 122.053 121.300 0.005 0.000 2.363 116 W HA -0.095 4.566 4.660 0.001 0.000 0.296 116 W C 2.607 179.048 176.519 -0.130 0.000 1.212 116 W CA 0.327 57.678 57.345 0.010 0.000 1.260 116 W CB -0.774 28.713 29.460 0.045 0.000 1.131 116 W HN 0.136 nan 8.180 nan 0.000 0.530 117 G N 1.145 110.001 108.800 0.093 0.000 2.418 117 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 117 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 117 G C 1.351 176.206 174.900 -0.074 0.000 1.158 117 G CA 1.164 46.248 45.100 -0.027 0.000 0.771 117 G HN 0.201 nan 8.290 nan 0.000 0.545 118 I N 0.333 120.888 120.570 -0.026 0.000 2.127 118 I HA -0.251 3.920 4.170 0.001 0.000 0.241 118 I C 3.091 179.180 176.117 -0.047 0.000 1.075 118 I CA 1.394 62.685 61.300 -0.015 0.000 1.334 118 I CB -0.329 37.678 38.000 0.011 0.000 1.040 118 I HN 0.251 nan 8.210 nan 0.000 0.405 119 Q N 0.561 120.362 119.800 0.001 0.000 2.050 119 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 119 Q C 2.474 178.306 176.000 -0.280 0.000 0.980 119 Q CA 1.844 57.663 55.803 0.027 0.000 0.840 119 Q CB -0.360 28.564 28.738 0.310 0.000 0.898 119 Q HN 0.591 nan 8.270 nan 0.000 0.424 120 A N 1.184 123.531 122.820 -0.788 0.000 1.902 120 A HA -0.125 4.195 4.320 0.001 0.000 0.217 120 A C 2.318 179.454 177.584 -0.746 0.000 1.181 120 A CA 1.631 52.900 52.037 -1.279 0.000 0.623 120 A CB -0.787 17.422 19.000 -1.319 0.000 0.818 120 A HN 0.404 nan 8.150 nan 0.000 0.443 121 A N -0.624 121.851 122.820 -0.575 0.000 1.933 121 A HA 0.017 4.337 4.320 0.001 0.000 0.218 121 A C 2.218 179.282 177.584 -0.867 0.000 1.175 121 A CA 1.708 53.313 52.037 -0.719 0.000 0.628 121 A CB -0.886 17.883 19.000 -0.385 0.000 0.814 121 A HN 0.375 nan 8.150 nan 0.000 0.444 122 V N 0.031 119.722 119.914 -0.372 0.000 2.343 122 V HA -0.277 3.843 4.120 0.001 0.000 0.247 122 V C 2.531 178.571 176.094 -0.090 0.000 1.051 122 V CA 2.365 64.608 62.300 -0.095 0.000 1.036 122 V CB -0.651 31.190 31.823 0.029 0.000 0.654 122 V HN 0.791 nan 8.190 nan 0.000 0.451 123 E N 0.039 120.156 120.200 -0.137 0.000 2.106 123 E HA -0.194 4.157 4.350 0.001 0.000 0.192 123 E C 2.229 178.750 176.600 -0.131 0.000 0.984 123 E CA 1.211 57.574 56.400 -0.061 0.000 0.806 123 E CB -0.193 29.535 29.700 0.046 0.000 0.750 123 E HN 0.570 nan 8.360 nan 0.000 0.458 124 A N 0.631 123.256 122.820 -0.324 0.000 1.877 124 A HA -0.143 4.177 4.320 0.001 0.000 0.216 124 A C 1.992 179.538 177.584 -0.063 0.000 1.186 124 A CA 1.251 53.092 52.037 -0.327 0.000 0.620 124 A CB -1.027 17.499 19.000 -0.789 0.000 0.822 124 A HN 0.408 nan 8.150 nan 0.000 0.443 125 F N 0.148 120.098 119.950 -0.001 0.000 2.126 125 F HA -0.220 4.307 4.527 0.001 0.000 0.299 125 F C 2.496 178.220 175.800 -0.126 0.000 1.096 125 F CA 1.383 59.364 58.000 -0.033 0.000 1.255 125 F CB -0.187 38.860 39.000 0.078 0.000 0.997 125 F HN 0.157 nan 8.300 nan 0.000 0.479 126 K N 0.751 121.225 120.400 0.123 0.000 2.032 126 K HA -0.197 4.124 4.320 0.001 0.000 0.209 126 K C 1.825 178.427 176.600 0.003 0.000 1.048 126 K CA 1.540 57.859 56.287 0.053 0.000 0.927 126 K CB -0.264 32.266 32.500 0.049 0.000 0.712 126 K HN 0.236 nan 8.250 nan 0.000 0.441 127 K N 0.619 121.013 120.400 -0.010 0.000 2.209 127 K HA -0.100 4.220 4.320 0.001 0.000 0.204 127 K C 1.631 178.212 176.600 -0.031 0.000 1.048 127 K CA 0.845 57.121 56.287 -0.017 0.000 0.940 127 K CB 0.147 32.635 32.500 -0.021 0.000 0.729 127 K HN 0.098 nan 8.250 nan 0.000 0.451 128 E N -0.392 119.756 120.200 -0.087 0.000 2.478 128 E HA 0.007 4.358 4.350 0.001 0.000 0.194 128 E C 0.880 177.351 176.600 -0.215 0.000 1.045 128 E CA 0.475 56.775 56.400 -0.166 0.000 0.868 128 E CB 0.588 30.095 29.700 -0.322 0.000 0.885 128 E HN 0.448 nan 8.360 nan 0.000 0.505 129 G N 2.379 111.091 108.800 -0.147 0.000 2.176 129 G HA2 -0.271 3.689 3.960 0.001 0.000 0.252 129 G HA3 -0.271 3.689 3.960 0.001 0.000 0.252 129 G C 0.008 174.922 174.900 0.023 0.000 1.024 129 G CA 1.153 46.229 45.100 -0.039 0.000 0.755 129 G HN 0.553 nan 8.290 nan 0.000 0.507 130 H N -3.462 115.654 119.070 0.077 0.000 2.905 130 H HA 0.768 5.324 4.556 0.001 0.000 0.280 130 H C 0.716 176.037 175.328 -0.012 0.000 1.445 130 H CA -0.204 55.858 56.048 0.025 0.000 1.165 130 H CB 0.511 30.273 29.762 0.001 0.000 1.857 130 H HN 0.661 nan 8.280 nan 0.000 0.567 131 G N -1.581 107.323 108.800 0.174 0.000 2.509 131 G HA2 0.593 4.554 3.960 0.001 0.000 0.269 131 G HA3 0.593 4.554 3.960 0.001 0.000 0.269 131 G C -0.125 174.523 174.900 -0.419 0.000 1.416 131 G CA -0.438 44.626 45.100 -0.060 0.000 1.052 131 G HN 1.132 nan 8.290 nan 0.000 0.542 132 G N -1.894 106.493 108.800 -0.689 0.000 2.342 132 G HA2 0.514 4.475 3.960 0.001 0.000 0.297 132 G HA3 0.514 4.475 3.960 0.001 0.000 0.297 132 G C -1.760 172.851 174.900 -0.482 0.000 1.313 132 G CA -0.882 43.569 45.100 -1.083 0.000 0.830 132 G HN 0.560 nan 8.290 nan 0.000 0.506 133 K N 0.004 120.275 120.400 -0.216 0.000 2.292 133 K HA 0.639 4.959 4.320 0.001 0.000 0.257 133 K C -0.837 175.873 176.600 0.183 0.000 0.940 133 K CA -0.530 55.760 56.287 0.005 0.000 0.811 133 K CB 2.553 35.034 32.500 -0.031 0.000 1.120 133 K HN 0.335 nan 8.250 nan 0.000 0.428 134 I N 4.718 125.389 120.570 0.169 0.000 2.378 134 I HA 0.397 4.567 4.170 0.001 0.000 0.291 134 I C -0.538 175.634 176.117 0.092 0.000 0.992 134 I CA -0.782 60.618 61.300 0.167 0.000 1.154 134 I CB 1.166 39.266 38.000 0.167 0.000 1.315 134 I HN 0.415 nan 8.210 nan 0.000 0.448 135 I N 6.362 126.985 120.570 0.088 0.000 2.418 135 I HA 0.361 4.531 4.170 0.001 0.000 0.287 135 I C -0.673 175.514 176.117 0.116 0.000 1.008 135 I CA -0.651 60.716 61.300 0.111 0.000 1.104 135 I CB 1.528 39.603 38.000 0.125 0.000 1.264 135 I HN 0.501 nan 8.210 nan 0.000 0.438 136 N N 4.421 123.143 118.700 0.037 0.000 2.361 136 N HA 0.550 5.290 4.740 0.001 0.000 0.302 136 N C -0.515 174.743 175.510 -0.421 0.000 1.074 136 N CA -0.588 52.401 53.050 -0.102 0.000 0.850 136 N CB 2.408 40.821 38.487 -0.124 0.000 1.228 136 N HN 0.636 nan 8.380 nan 0.000 0.491 137 A N 0.839 123.340 122.820 -0.532 0.000 2.350 137 A HA 0.338 4.659 4.320 0.001 0.000 0.293 137 A C 0.541 177.798 177.584 -0.545 0.000 1.231 137 A CA -0.422 51.031 52.037 -0.974 0.000 0.883 137 A CB -0.330 18.410 19.000 -0.433 0.000 1.133 137 A HN 0.788 nan 8.150 nan 0.000 0.533 138 C N 1.972 120.948 119.300 -0.539 0.000 2.511 138 C HA 0.960 5.420 4.460 0.001 0.000 0.221 138 C C 0.703 175.576 174.990 -0.196 0.000 2.963 138 C CA 0.748 59.576 59.018 -0.316 0.000 1.934 138 C CB 1.361 28.938 27.740 -0.272 0.000 2.827 138 C HN 1.307 nan 8.230 nan 0.000 0.360 139 S N -1.488 114.141 115.700 -0.117 0.000 2.622 139 S HA 0.258 4.729 4.470 0.001 0.000 0.275 139 S C -0.286 174.344 174.600 0.050 0.000 1.112 139 S CA 0.357 58.562 58.200 0.008 0.000 0.837 139 S CB 0.694 63.932 63.200 0.062 0.000 1.082 139 S HN 0.789 nan 8.310 nan 0.000 0.456 140 Q N 2.016 121.874 119.800 0.095 0.000 2.291 140 Q HA 0.208 4.549 4.340 0.001 0.000 0.206 140 Q C 1.676 177.741 176.000 0.108 0.000 0.976 140 Q CA 2.080 57.947 55.803 0.106 0.000 0.875 140 Q CB -0.656 28.119 28.738 0.061 0.000 0.927 140 Q HN 0.863 nan 8.270 nan 0.000 0.450 141 A N 0.765 123.659 122.820 0.123 0.000 2.209 141 A HA 0.220 4.540 4.320 0.001 0.000 0.212 141 A C 2.024 179.648 177.584 0.067 0.000 1.158 141 A CA 0.815 52.951 52.037 0.165 0.000 0.742 141 A CB -0.712 18.448 19.000 0.267 0.000 0.790 141 A HN 0.518 nan 8.150 nan 0.000 0.472 142 G N -2.532 106.169 108.800 -0.165 0.000 3.042 142 G HA2 0.197 4.158 3.960 0.001 0.000 0.212 142 G HA3 0.197 4.158 3.960 0.001 0.000 0.212 142 G C 1.028 175.180 174.900 -1.246 0.000 1.166 142 G CA 0.471 45.242 45.100 -0.550 0.000 0.767 142 G HN 0.670 nan 8.290 nan 0.000 0.546 143 H N -1.649 117.031 119.070 -0.650 0.000 2.594 143 H HA 0.391 4.947 4.556 0.001 0.000 0.274 143 H C -0.124 175.084 175.328 -0.200 0.000 0.982 143 H CA 0.244 55.969 56.048 -0.539 0.000 1.228 143 H CB 1.416 31.044 29.762 -0.224 0.000 1.447 143 H HN 0.088 nan 8.280 nan 0.000 0.485 144 V N 1.066 121.084 119.914 0.174 0.000 2.569 144 V HA 0.400 4.521 4.120 0.001 0.000 0.301 144 V C 0.273 176.591 176.094 0.373 0.000 1.044 144 V CA -1.008 61.482 62.300 0.316 0.000 0.874 144 V CB 1.561 33.476 31.823 0.154 0.000 1.002 144 V HN 0.443 nan 8.190 nan 0.000 0.424 145 G N 3.480 112.498 108.800 0.363 0.000 2.272 145 G HA2 0.085 4.045 3.960 0.001 0.000 0.247 145 G HA3 0.085 4.045 3.960 0.001 0.000 0.247 145 G C -0.087 174.914 174.900 0.169 0.000 1.272 145 G CA 0.000 45.229 45.100 0.214 0.000 0.921 145 G HN 0.744 nan 8.290 nan 0.000 0.495 146 N N 2.706 121.533 118.700 0.213 0.000 2.509 146 N HA 0.274 5.014 4.740 0.001 0.000 0.287 146 N C -2.511 173.115 175.510 0.193 0.000 1.121 146 N CA -1.243 51.941 53.050 0.223 0.000 0.977 146 N CB 1.662 40.393 38.487 0.407 0.000 1.167 146 N HN 0.237 nan 8.380 nan 0.000 0.476 147 P HA 0.048 nan 4.420 nan 0.000 0.269 147 P C -0.364 177.071 177.300 0.225 0.000 1.209 147 P CA 0.307 63.470 63.100 0.106 0.000 0.776 147 P CB 0.472 32.168 31.700 -0.008 0.000 0.876 148 E N 0.257 120.558 120.200 0.168 0.000 3.547 148 E HA -0.210 4.141 4.350 0.001 0.000 0.300 148 E C -0.105 176.599 176.600 0.174 0.000 0.857 148 E CA 0.973 57.475 56.400 0.169 0.000 1.039 148 E CB -1.938 27.885 29.700 0.205 0.000 1.524 148 E HN 0.473 nan 8.360 nan 0.000 0.457 149 L N -0.660 120.689 121.223 0.210 0.000 3.083 149 L HA 0.449 4.790 4.340 0.001 0.000 0.286 149 L C 1.667 178.663 176.870 0.211 0.000 1.307 149 L CA 0.294 55.275 54.840 0.234 0.000 0.897 149 L CB 0.602 42.867 42.059 0.344 0.000 1.306 149 L HN 0.106 nan 8.230 nan 0.000 0.569 150 A N 0.169 123.074 122.820 0.142 0.000 1.865 150 A HA -0.148 4.172 4.320 0.001 0.000 0.217 150 A C 2.099 179.757 177.584 0.123 0.000 1.191 150 A CA 2.212 54.309 52.037 0.099 0.000 0.623 150 A CB -0.374 18.662 19.000 0.060 0.000 0.826 150 A HN 0.238 nan 8.150 nan 0.000 0.444 151 V N -1.479 118.526 119.914 0.152 0.000 2.295 151 V HA -0.263 3.857 4.120 0.001 0.000 0.246 151 V C 2.382 178.625 176.094 0.248 0.000 1.049 151 V CA 2.134 64.562 62.300 0.214 0.000 1.024 151 V CB -1.117 30.820 31.823 0.189 0.000 0.648 151 V HN 0.690 nan 8.190 nan 0.000 0.447 152 Y N 1.481 121.843 120.300 0.103 0.000 2.114 152 Y HA -0.244 4.306 4.550 0.001 0.000 0.284 152 Y C 2.790 178.735 175.900 0.076 0.000 1.143 152 Y CA 1.839 59.980 58.100 0.068 0.000 1.135 152 Y CB -0.554 37.944 38.460 0.064 0.000 0.980 152 Y HN 0.189 nan 8.280 nan 0.000 0.499 153 S N -0.096 115.637 115.700 0.055 0.000 2.353 153 S HA -0.255 4.215 4.470 0.001 0.000 0.222 153 S C 2.246 176.887 174.600 0.068 0.000 1.035 153 S CA 1.873 60.095 58.200 0.038 0.000 1.025 153 S CB -0.877 62.431 63.200 0.179 0.000 0.902 153 S HN 0.736 nan 8.310 nan 0.000 0.440 154 S N 2.113 117.835 115.700 0.036 0.000 2.399 154 S HA -0.134 4.337 4.470 0.001 0.000 0.231 154 S C 2.033 176.618 174.600 -0.026 0.000 1.022 154 S CA 1.412 59.629 58.200 0.029 0.000 0.983 154 S CB -0.770 62.484 63.200 0.089 0.000 0.803 154 S HN 0.637 nan 8.310 nan 0.000 0.480 155 S N 2.078 117.643 115.700 -0.225 0.000 2.383 155 S HA 0.006 4.476 4.470 0.001 0.000 0.227 155 S C 1.833 176.184 174.600 -0.415 0.000 1.026 155 S CA 0.583 58.405 58.200 -0.630 0.000 0.981 155 S CB -0.376 62.420 63.200 -0.673 0.000 0.818 155 S HN 0.337 nan 8.310 nan 0.000 0.472 156 K N 0.452 120.632 120.400 -0.366 0.000 2.217 156 K HA 0.202 4.522 4.320 0.001 0.000 0.202 156 K C 1.575 178.040 176.600 -0.225 0.000 1.051 156 K CA 0.563 56.642 56.287 -0.346 0.000 0.952 156 K CB -0.725 31.496 32.500 -0.465 0.000 0.736 156 K HN 0.465 nan 8.250 nan 0.000 0.453 157 F N 1.522 121.315 119.950 -0.262 0.000 2.146 157 F HA -0.159 4.369 4.527 0.001 0.000 0.298 157 F C 2.393 178.078 175.800 -0.191 0.000 1.096 157 F CA 1.300 59.178 58.000 -0.203 0.000 1.275 157 F CB -0.577 38.345 39.000 -0.131 0.000 1.008 157 F HN 0.004 nan 8.300 nan 0.000 0.480 158 A N -0.363 122.455 122.820 -0.004 0.000 1.908 158 A HA -0.153 4.168 4.320 0.001 0.000 0.218 158 A C 2.359 179.860 177.584 -0.137 0.000 1.181 158 A CA 1.918 53.910 52.037 -0.074 0.000 0.627 158 A CB -1.266 17.650 19.000 -0.139 0.000 0.818 158 A HN 0.179 nan 8.150 nan 0.000 0.445 159 V N -0.146 119.649 119.914 -0.199 0.000 2.407 159 V HA -0.264 3.856 4.120 0.001 0.000 0.248 159 V C 2.650 178.633 176.094 -0.185 0.000 1.055 159 V CA 2.376 64.552 62.300 -0.206 0.000 1.049 159 V CB -0.778 30.899 31.823 -0.243 0.000 0.662 159 V HN 0.681 nan 8.190 nan 0.000 0.455 160 R N 0.142 120.512 120.500 -0.216 0.000 2.092 160 R HA -0.087 4.253 4.340 0.001 0.000 0.231 160 R C 2.335 178.547 176.300 -0.147 0.000 1.119 160 R CA 1.536 57.501 56.100 -0.225 0.000 0.970 160 R CB -0.683 29.393 30.300 -0.373 0.000 0.864 160 R HN 0.522 nan 8.270 nan 0.000 0.440 161 G N 0.853 109.587 108.800 -0.110 0.000 2.418 161 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 161 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 161 G C 1.402 176.266 174.900 -0.059 0.000 1.158 161 G CA 0.691 45.754 45.100 -0.062 0.000 0.771 161 G HN 0.236 nan 8.290 nan 0.000 0.545 162 L N 0.441 121.618 121.223 -0.075 0.000 2.046 162 L HA -0.096 4.244 4.340 0.001 0.000 0.208 162 L C 3.201 180.037 176.870 -0.057 0.000 1.077 162 L CA 1.538 56.337 54.840 -0.068 0.000 0.747 162 L CB -0.824 41.178 42.059 -0.095 0.000 0.896 162 L HN 0.173 nan 8.230 nan 0.000 0.432 163 T N -0.870 113.640 114.554 -0.073 0.000 2.684 163 T HA -0.251 4.099 4.350 0.001 0.000 0.267 163 T C 1.909 176.587 174.700 -0.038 0.000 1.036 163 T CA 1.445 63.512 62.100 -0.056 0.000 1.148 163 T CB -0.173 68.650 68.868 -0.076 0.000 0.863 163 T HN 0.394 nan 8.240 nan 0.000 0.436 164 Q N 0.127 119.900 119.800 -0.045 0.000 2.046 164 Q HA -0.069 4.271 4.340 0.001 0.000 0.200 164 Q C 2.714 178.702 176.000 -0.019 0.000 0.975 164 Q CA 1.478 57.262 55.803 -0.031 0.000 0.836 164 Q CB -0.344 28.373 28.738 -0.035 0.000 0.896 164 Q HN 0.410 nan 8.270 nan 0.000 0.428 165 T N 0.948 115.491 114.554 -0.018 0.000 2.746 165 T HA -0.144 4.207 4.350 0.001 0.000 0.267 165 T C 1.894 176.594 174.700 0.000 0.000 1.039 165 T CA 1.202 63.297 62.100 -0.007 0.000 1.142 165 T CB -0.286 68.578 68.868 -0.006 0.000 0.866 165 T HN 0.389 nan 8.240 nan 0.000 0.444 166 A N 1.437 124.256 122.820 -0.001 0.000 1.933 166 A HA 0.105 4.425 4.320 0.001 0.000 0.218 166 A C 2.636 180.231 177.584 0.018 0.000 1.175 166 A CA 1.883 53.928 52.037 0.013 0.000 0.628 166 A CB -1.086 17.921 19.000 0.013 0.000 0.814 166 A HN 0.509 nan 8.150 nan 0.000 0.444 167 A N -0.069 122.754 122.820 0.006 0.000 1.908 167 A HA -0.195 4.126 4.320 0.001 0.000 0.218 167 A C 2.264 179.848 177.584 -0.000 0.000 1.181 167 A CA 1.659 53.697 52.037 0.002 0.000 0.627 167 A CB -0.435 18.558 19.000 -0.012 0.000 0.818 167 A HN 0.597 nan 8.150 nan 0.000 0.445 168 R N -0.573 119.926 120.500 -0.001 0.000 2.062 168 R HA -0.061 4.280 4.340 0.001 0.000 0.229 168 R C 1.542 177.848 176.300 0.010 0.000 1.128 168 R CA 1.331 57.431 56.100 0.000 0.000 0.960 168 R CB -0.414 29.886 30.300 -0.001 0.000 0.855 168 R HN 0.400 nan 8.270 nan 0.000 0.432 169 D N 0.742 121.152 120.400 0.017 0.000 2.178 169 D HA -0.077 4.564 4.640 0.001 0.000 0.202 169 D C 1.676 177.997 176.300 0.035 0.000 0.974 169 D CA 1.055 55.070 54.000 0.026 0.000 0.841 169 D CB 0.087 40.904 40.800 0.029 0.000 0.953 169 D HN 0.188 nan 8.370 nan 0.000 0.478 170 L N -0.042 121.205 121.223 0.040 0.000 2.567 170 L HA 0.267 4.607 4.340 0.001 0.000 0.225 170 L C 2.227 179.124 176.870 0.046 0.000 1.119 170 L CA 0.019 54.893 54.840 0.056 0.000 0.871 170 L CB -0.109 41.998 42.059 0.079 0.000 1.036 170 L HN -0.090 nan 8.230 nan 0.000 0.459 171 A N 1.491 124.327 122.820 0.027 0.000 1.917 171 A HA -0.140 4.180 4.320 0.001 0.000 0.219 171 A C -0.021 177.576 177.584 0.023 0.000 1.182 171 A CA 1.686 53.732 52.037 0.016 0.000 0.633 171 A CB -1.633 17.367 19.000 0.001 0.000 0.819 171 A HN 0.281 nan 8.150 nan 0.000 0.448 172 P HA -0.074 nan 4.420 nan 0.000 0.222 172 P C 0.893 178.216 177.300 0.038 0.000 1.147 172 P CA 0.759 63.877 63.100 0.030 0.000 0.790 172 P CB -0.055 31.663 31.700 0.030 0.000 0.780 173 L N -2.485 118.767 121.223 0.048 0.000 2.592 173 L HA 0.280 4.621 4.340 0.001 0.000 0.227 173 L C 1.245 178.145 176.870 0.051 0.000 1.127 173 L CA 0.394 55.271 54.840 0.061 0.000 0.884 173 L CB -0.827 41.286 42.059 0.089 0.000 1.065 173 L HN 0.087 nan 8.230 nan 0.000 0.457 174 G N 1.280 110.098 108.800 0.031 0.000 2.176 174 G HA2 -0.280 3.680 3.960 0.001 0.000 0.252 174 G HA3 -0.280 3.680 3.960 0.001 0.000 0.252 174 G C 0.032 174.919 174.900 -0.020 0.000 1.024 174 G CA -0.035 45.070 45.100 0.008 0.000 0.755 174 G HN 0.326 nan 8.290 nan 0.000 0.507 175 I N 1.462 122.037 120.570 0.008 0.000 2.404 175 I HA 0.501 4.672 4.170 0.001 0.000 0.293 175 I C 0.802 176.929 176.117 0.017 0.000 0.992 175 I CA -0.407 60.900 61.300 0.011 0.000 1.149 175 I CB 1.953 40.029 38.000 0.127 0.000 1.315 175 I HN 0.251 nan 8.210 nan 0.000 0.446 176 T N 2.921 117.474 114.554 -0.001 0.000 2.925 176 T HA 0.767 5.117 4.350 0.001 0.000 0.285 176 T C -0.535 174.182 174.700 0.028 0.000 1.021 176 T CA -0.736 61.363 62.100 -0.002 0.000 1.042 176 T CB 2.014 70.865 68.868 -0.029 0.000 1.037 176 T HN 0.237 nan 8.240 nan 0.000 0.481 177 V N 2.999 122.925 119.914 0.020 0.000 2.524 177 V HA 0.558 4.679 4.120 0.001 0.000 0.297 177 V C -0.835 175.267 176.094 0.014 0.000 1.035 177 V CA -0.887 61.430 62.300 0.029 0.000 0.867 177 V CB 1.369 33.208 31.823 0.027 0.000 1.004 177 V HN 0.958 nan 8.190 nan 0.000 0.426 178 N N 2.024 120.739 118.700 0.025 0.000 2.629 178 N HA 0.817 5.557 4.740 0.001 0.000 0.279 178 N C -0.265 175.270 175.510 0.041 0.000 1.344 178 N CA -0.304 52.765 53.050 0.032 0.000 0.789 178 N CB 2.876 41.393 38.487 0.050 0.000 1.508 178 N HN 0.831 nan 8.380 nan 0.000 0.516 179 G N -0.608 108.218 108.800 0.045 0.000 2.642 179 G HA2 0.633 4.594 3.960 0.001 0.000 0.293 179 G HA3 0.633 4.594 3.960 0.001 0.000 0.293 179 G C -1.909 173.057 174.900 0.111 0.000 1.341 179 G CA -0.541 44.566 45.100 0.010 0.000 0.916 179 G HN 0.497 nan 8.290 nan 0.000 0.474 180 Y N -2.154 118.155 120.300 0.016 0.000 2.446 180 Y HA 0.660 5.211 4.550 0.001 0.000 0.345 180 Y C -0.527 175.393 175.900 0.032 0.000 0.984 180 Y CA -1.748 56.370 58.100 0.031 0.000 1.058 180 Y CB 1.543 40.020 38.460 0.027 0.000 1.220 180 Y HN 0.414 nan 8.280 nan 0.000 0.455 181 C N 5.100 124.491 119.300 0.150 0.000 2.409 181 C HA 0.478 4.939 4.460 0.001 0.000 0.297 181 C C -2.401 172.657 174.990 0.113 0.000 1.083 181 C CA -1.518 57.553 59.018 0.088 0.000 1.515 181 C CB -0.252 27.560 27.740 0.120 0.000 1.869 181 C HN 0.625 nan 8.230 nan 0.000 0.413 182 P HA 0.349 nan 4.420 nan 0.000 0.274 182 P C 0.512 177.847 177.300 0.059 0.000 1.256 182 P CA 0.325 63.489 63.100 0.106 0.000 0.795 182 P CB 0.892 32.673 31.700 0.135 0.000 1.038 183 G N 0.211 109.016 108.800 0.008 0.000 2.968 183 G HA2 0.308 4.268 3.960 0.001 0.000 0.206 183 G HA3 0.308 4.268 3.960 0.001 0.000 0.206 183 G C -0.558 174.253 174.900 -0.147 0.000 2.051 183 G CA 0.013 45.087 45.100 -0.043 0.000 0.773 183 G HN 0.373 nan 8.290 nan 0.000 0.741 184 I N 2.082 122.489 120.570 -0.271 0.000 2.359 184 I HA 0.414 4.584 4.170 0.001 0.000 0.284 184 I C -0.473 175.435 176.117 -0.349 0.000 1.018 184 I CA -0.726 60.231 61.300 -0.572 0.000 1.173 184 I CB 0.725 38.239 38.000 -0.810 0.000 1.326 184 I HN -0.123 nan 8.210 nan 0.000 0.462 185 V N 6.399 126.189 119.914 -0.207 0.000 2.547 185 V HA 0.331 4.452 4.120 0.001 0.000 0.299 185 V C 0.697 176.796 176.094 0.009 0.000 1.040 185 V CA -1.133 61.129 62.300 -0.063 0.000 0.913 185 V CB 1.858 33.688 31.823 0.011 0.000 0.992 185 V HN 0.537 nan 8.190 nan 0.000 0.449 186 K N 3.632 124.043 120.400 0.018 0.000 2.081 186 K HA 0.265 4.586 4.320 0.001 0.000 0.230 186 K C 0.291 176.936 176.600 0.075 0.000 1.199 186 K CA 0.021 56.345 56.287 0.061 0.000 1.130 186 K CB -0.245 32.277 32.500 0.037 0.000 1.386 186 K HN 0.962 nan 8.250 nan 0.000 0.280 187 T N -2.192 112.429 114.554 0.111 0.000 2.841 187 T HA 0.320 4.670 4.350 0.001 0.000 0.296 187 T C -2.353 172.397 174.700 0.084 0.000 1.166 187 T CA -1.923 60.229 62.100 0.086 0.000 1.007 187 T CB 1.840 70.757 68.868 0.082 0.000 1.253 187 T HN -0.105 nan 8.240 nan 0.000 0.511 188 P HA -0.009 nan 4.420 nan 0.000 0.220 188 P C 1.754 179.051 177.300 -0.006 0.000 1.148 188 P CA 0.769 63.881 63.100 0.020 0.000 0.803 188 P CB -0.024 31.687 31.700 0.018 0.000 0.782 189 M N -1.766 117.844 119.600 0.017 0.000 2.067 189 M HA -0.173 4.308 4.480 0.001 0.000 0.260 189 M C 2.092 178.352 176.300 -0.067 0.000 1.069 189 M CA 1.898 57.184 55.300 -0.023 0.000 1.117 189 M CB -0.685 31.920 32.600 0.007 0.000 1.334 189 M HN 0.037 nan 8.290 nan 0.000 0.407 190 W N 1.151 122.386 121.300 -0.108 0.000 2.388 190 W HA -0.151 4.510 4.660 0.001 0.000 0.294 190 W C 2.055 178.504 176.519 -0.117 0.000 1.212 190 W CA 1.654 58.915 57.345 -0.140 0.000 1.271 190 W CB -0.370 29.019 29.460 -0.118 0.000 1.126 190 W HN 0.444 nan 8.180 nan 0.000 0.535 191 A N 0.740 123.450 122.820 -0.183 0.000 1.948 191 A HA -0.308 4.013 4.320 0.001 0.000 0.220 191 A C 1.749 179.147 177.584 -0.310 0.000 1.177 191 A CA 2.363 54.274 52.037 -0.209 0.000 0.636 191 A CB -0.953 18.013 19.000 -0.056 0.000 0.815 191 A HN 0.384 nan 8.150 nan 0.000 0.449 192 E N 0.131 120.163 120.200 -0.280 0.000 2.107 192 E HA -0.069 4.282 4.350 0.001 0.000 0.191 192 E C 1.689 178.068 176.600 -0.369 0.000 0.982 192 E CA 1.128 57.377 56.400 -0.252 0.000 0.809 192 E CB -0.380 29.217 29.700 -0.171 0.000 0.756 192 E HN 0.640 nan 8.360 nan 0.000 0.459 193 I N 0.660 120.880 120.570 -0.584 0.000 2.226 193 I HA -0.235 3.936 4.170 0.001 0.000 0.245 193 I C 2.108 177.778 176.117 -0.745 0.000 1.100 193 I CA 1.697 62.567 61.300 -0.717 0.000 1.374 193 I CB -0.333 37.023 38.000 -1.073 0.000 1.057 193 I HN 0.216 nan 8.210 nan 0.000 0.413 194 D N 0.862 120.681 120.400 -0.968 0.000 2.117 194 D HA -0.255 4.385 4.640 0.001 0.000 0.197 194 D C 2.348 178.495 176.300 -0.255 0.000 0.987 194 D CA 1.344 55.002 54.000 -0.570 0.000 0.829 194 D CB -0.053 40.474 40.800 -0.455 0.000 0.961 194 D HN 0.070 nan 8.370 nan 0.000 0.460 195 R N -0.197 120.160 120.500 -0.240 0.000 2.083 195 R HA -0.194 4.146 4.340 0.001 0.000 0.237 195 R C 2.384 178.625 176.300 -0.099 0.000 1.137 195 R CA 1.746 57.770 56.100 -0.127 0.000 0.951 195 R CB -0.162 30.068 30.300 -0.117 0.000 0.851 195 R HN 0.359 nan 8.270 nan 0.000 0.434 196 Q N -0.372 119.347 119.800 -0.136 0.000 2.050 196 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 196 Q C 2.207 178.180 176.000 -0.046 0.000 0.980 196 Q CA 1.832 57.580 55.803 -0.091 0.000 0.840 196 Q CB -0.004 28.666 28.738 -0.113 0.000 0.898 196 Q HN 0.211 nan 8.270 nan 0.000 0.424 197 V N 0.448 120.331 119.914 -0.051 0.000 2.407 197 V HA -0.243 3.878 4.120 0.001 0.000 0.248 197 V C 2.174 178.356 176.094 0.146 0.000 1.055 197 V CA 1.863 64.200 62.300 0.062 0.000 1.049 197 V CB -0.435 31.440 31.823 0.087 0.000 0.662 197 V HN 0.292 nan 8.190 nan 0.000 0.455 198 S N -0.566 115.208 115.700 0.124 0.000 2.356 198 S HA -0.208 4.262 4.470 0.001 0.000 0.223 198 S C 1.940 176.550 174.600 0.017 0.000 1.032 198 S CA 1.520 59.803 58.200 0.138 0.000 1.005 198 S CB -0.248 63.016 63.200 0.108 0.000 0.867 198 S HN 0.672 nan 8.310 nan 0.000 0.449 199 E N 1.159 121.358 120.200 -0.000 0.000 2.077 199 E HA -0.105 4.246 4.350 0.001 0.000 0.193 199 E C 2.355 178.943 176.600 -0.021 0.000 0.989 199 E CA 0.977 57.365 56.400 -0.020 0.000 0.800 199 E CB -0.251 29.436 29.700 -0.023 0.000 0.746 199 E HN 0.499 nan 8.360 nan 0.000 0.452 200 A N 1.177 123.995 122.820 -0.003 0.000 1.972 200 A HA -0.104 4.217 4.320 0.001 0.000 0.219 200 A C 2.250 179.826 177.584 -0.012 0.000 1.169 200 A CA 1.684 53.722 52.037 0.002 0.000 0.635 200 A CB -0.364 18.651 19.000 0.025 0.000 0.810 200 A HN 0.283 nan 8.150 nan 0.000 0.446 201 A N -1.908 120.893 122.820 -0.032 0.000 2.218 201 A HA 0.425 4.746 4.320 0.001 0.000 0.209 201 A C 1.705 179.191 177.584 -0.163 0.000 1.168 201 A CA 1.126 53.096 52.037 -0.113 0.000 0.804 201 A CB -0.819 18.041 19.000 -0.235 0.000 0.834 201 A HN 1.912 nan 8.150 nan 0.000 0.482 202 G N -0.233 108.496 108.800 -0.119 0.000 2.225 202 G HA2 -0.209 3.751 3.960 0.001 0.000 0.264 202 G HA3 -0.209 3.751 3.960 0.001 0.000 0.264 202 G C -0.076 174.737 174.900 -0.145 0.000 1.060 202 G CA 0.516 45.554 45.100 -0.104 0.000 0.833 202 G HN 0.419 nan 8.290 nan 0.000 0.498 203 K N -0.435 119.853 120.400 -0.187 0.000 2.281 203 K HA 0.579 4.899 4.320 0.001 0.000 0.242 203 K C -2.491 174.072 176.600 -0.063 0.000 0.971 203 K CA -2.007 54.159 56.287 -0.202 0.000 0.834 203 K CB 1.706 33.900 32.500 -0.511 0.000 1.181 203 K HN -0.009 nan 8.250 nan 0.000 0.435 204 P HA 0.166 nan 4.420 nan 0.000 0.272 204 P C -0.148 177.192 177.300 0.066 0.000 1.230 204 P CA -0.368 62.746 63.100 0.024 0.000 0.788 204 P CB 0.421 32.140 31.700 0.032 0.000 0.949 205 L N 1.128 122.380 121.223 0.049 0.000 2.529 205 L HA 0.128 4.468 4.340 0.001 0.000 0.287 205 L C 1.768 178.693 176.870 0.091 0.000 1.241 205 L CA 1.297 56.171 54.840 0.055 0.000 0.857 205 L CB -0.759 41.315 42.059 0.026 0.000 1.113 205 L HN 0.847 nan 8.230 nan 0.000 0.504 206 G N 1.234 110.099 108.800 0.107 0.000 2.213 206 G HA2 -0.369 3.591 3.960 0.001 0.000 0.226 206 G HA3 -0.369 3.591 3.960 0.001 0.000 0.226 206 G C 0.494 175.499 174.900 0.174 0.000 0.992 206 G CA 0.421 45.601 45.100 0.132 0.000 0.632 206 G HN 0.720 nan 8.290 nan 0.000 0.511 207 Y N 1.767 122.113 120.300 0.076 0.000 2.145 207 Y HA 0.115 4.666 4.550 0.001 0.000 0.286 207 Y C 2.541 178.536 175.900 0.158 0.000 1.145 207 Y CA 2.862 61.018 58.100 0.093 0.000 1.148 207 Y CB -0.616 37.882 38.460 0.063 0.000 0.981 207 Y HN 0.232 nan 8.280 nan 0.000 0.507 208 G N -1.117 107.726 108.800 0.072 0.000 2.404 208 G HA2 -0.234 3.726 3.960 0.001 0.000 0.215 208 G HA3 -0.234 3.726 3.960 0.001 0.000 0.215 208 G C 1.648 176.765 174.900 0.361 0.000 1.174 208 G CA 1.401 46.572 45.100 0.118 0.000 0.780 208 G HN 0.428 nan 8.290 nan 0.000 0.537 209 T N 1.822 116.605 114.554 0.380 0.000 2.684 209 T HA -0.065 4.285 4.350 0.001 0.000 0.267 209 T C 2.804 177.639 174.700 0.225 0.000 1.036 209 T CA 1.687 64.066 62.100 0.465 0.000 1.148 209 T CB -0.427 68.685 68.868 0.406 0.000 0.863 209 T HN 0.378 nan 8.240 nan 0.000 0.436 210 A N 1.677 124.572 122.820 0.125 0.000 1.902 210 A HA -0.139 4.181 4.320 0.001 0.000 0.217 210 A C 2.351 179.940 177.584 0.008 0.000 1.181 210 A CA 1.341 53.407 52.037 0.049 0.000 0.623 210 A CB -0.394 18.625 19.000 0.032 0.000 0.818 210 A HN 0.327 nan 8.150 nan 0.000 0.443 211 E N -0.616 119.555 120.200 -0.048 0.000 2.047 211 E HA -0.142 4.208 4.350 0.001 0.000 0.191 211 E C 1.741 178.315 176.600 -0.043 0.000 0.987 211 E CA 1.074 57.410 56.400 -0.105 0.000 0.799 211 E CB -0.511 29.038 29.700 -0.251 0.000 0.752 211 E HN 0.674 nan 8.360 nan 0.000 0.449 212 F N 1.081 121.010 119.950 -0.034 0.000 2.186 212 F HA -0.040 4.487 4.527 0.001 0.000 0.299 212 F C 2.394 178.126 175.800 -0.114 0.000 1.090 212 F CA 0.900 58.870 58.000 -0.050 0.000 1.307 212 F CB -0.636 38.341 39.000 -0.039 0.000 1.019 212 F HN -0.019 nan 8.300 nan 0.000 0.489 213 A N -0.065 122.797 122.820 0.069 0.000 2.070 213 A HA -0.202 4.118 4.320 0.001 0.000 0.220 213 A C 2.151 179.716 177.584 -0.032 0.000 1.159 213 A CA 1.328 53.354 52.037 -0.018 0.000 0.656 213 A CB -0.667 18.325 19.000 -0.014 0.000 0.800 213 A HN 0.350 nan 8.150 nan 0.000 0.453 214 K N -0.583 119.795 120.400 -0.037 0.000 2.211 214 K HA -0.095 4.226 4.320 0.001 0.000 0.204 214 K C 1.723 178.281 176.600 -0.069 0.000 1.047 214 K CA 1.151 57.406 56.287 -0.052 0.000 0.935 214 K CB -0.102 32.359 32.500 -0.065 0.000 0.728 214 K HN 0.381 nan 8.250 nan 0.000 0.452 215 R N 0.498 120.948 120.500 -0.084 0.000 2.334 215 R HA 0.178 4.519 4.340 0.001 0.000 0.216 215 R C 0.176 176.414 176.300 -0.102 0.000 0.905 215 R CA 0.037 56.073 56.100 -0.107 0.000 1.064 215 R CB 0.241 30.465 30.300 -0.127 0.000 1.046 215 R HN 0.136 nan 8.270 nan 0.000 0.508 216 I N 1.659 122.185 120.570 -0.074 0.000 2.329 216 I HA -0.027 4.144 4.170 0.001 0.000 0.295 216 I C 1.290 177.383 176.117 -0.039 0.000 1.109 216 I CA 0.049 61.313 61.300 -0.061 0.000 1.297 216 I CB 1.350 39.315 38.000 -0.059 0.000 1.433 216 I HN 0.013 nan 8.210 nan 0.000 0.509 217 T N 5.785 120.323 114.554 -0.028 0.000 2.699 217 T HA -0.158 4.193 4.350 0.001 0.000 0.268 217 T C 1.683 176.397 174.700 0.024 0.000 1.036 217 T CA 1.489 63.599 62.100 0.017 0.000 1.147 217 T CB -0.094 68.838 68.868 0.106 0.000 0.862 217 T HN 0.513 nan 8.240 nan 0.000 0.446 218 L N 0.565 121.800 121.223 0.020 0.000 2.622 218 L HA 0.142 4.483 4.340 0.001 0.000 0.233 218 L C 1.914 178.783 176.870 -0.002 0.000 1.156 218 L CA 0.370 55.217 54.840 0.011 0.000 0.866 218 L CB -0.924 41.140 42.059 0.009 0.000 0.980 218 L HN 0.496 nan 8.230 nan 0.000 0.448 219 G N 1.880 110.675 108.800 -0.009 0.000 2.258 219 G HA2 -0.317 3.644 3.960 0.001 0.000 0.274 219 G HA3 -0.317 3.644 3.960 0.001 0.000 0.274 219 G C 0.254 175.144 174.900 -0.015 0.000 1.021 219 G CA 0.812 45.904 45.100 -0.013 0.000 0.798 219 G HN 0.634 nan 8.290 nan 0.000 0.507 220 R N -1.599 118.888 120.500 -0.022 0.000 2.643 220 R HA 0.719 5.060 4.340 0.001 0.000 0.269 220 R C -0.165 176.110 176.300 -0.042 0.000 1.037 220 R CA -1.355 54.730 56.100 -0.024 0.000 0.894 220 R CB 1.028 31.318 30.300 -0.016 0.000 1.238 220 R HN 0.092 nan 8.270 nan 0.000 0.459 221 L N 1.203 122.395 121.223 -0.050 0.000 2.472 221 L HA 0.251 4.592 4.340 0.001 0.000 0.260 221 L C 0.679 177.512 176.870 -0.061 0.000 1.209 221 L CA -0.413 54.378 54.840 -0.082 0.000 0.817 221 L CB 1.171 43.178 42.059 -0.086 0.000 1.106 221 L HN 0.730 nan 8.230 nan 0.000 0.479 222 S N 0.244 115.899 115.700 -0.076 0.000 2.586 222 S HA 0.187 4.657 4.470 0.001 0.000 0.274 222 S C -0.296 174.289 174.600 -0.026 0.000 1.281 222 S CA -0.803 57.370 58.200 -0.044 0.000 1.035 222 S CB 0.630 63.804 63.200 -0.043 0.000 0.962 222 S HN 0.418 nan 8.310 nan 0.000 0.512 223 E N 3.423 123.616 120.200 -0.013 0.000 2.248 223 E HA 0.291 4.642 4.350 0.001 0.000 0.272 223 E C -1.790 174.810 176.600 0.001 0.000 1.008 223 E CA -2.328 54.070 56.400 -0.003 0.000 0.856 223 E CB 0.910 30.608 29.700 -0.003 0.000 1.120 223 E HN 0.349 nan 8.360 nan 0.000 0.397 224 P HA -0.133 nan 4.420 nan 0.000 0.218 224 P C 0.585 177.881 177.300 -0.007 0.000 1.148 224 P CA 1.209 64.314 63.100 0.009 0.000 0.822 224 P CB 0.422 32.131 31.700 0.015 0.000 0.784 225 E N -0.727 119.468 120.200 -0.008 0.000 2.204 225 E HA -0.158 4.192 4.350 0.001 0.000 0.195 225 E C 1.627 178.215 176.600 -0.020 0.000 0.990 225 E CA 0.964 57.355 56.400 -0.015 0.000 0.821 225 E CB -0.823 28.872 29.700 -0.008 0.000 0.750 225 E HN 0.313 nan 8.360 nan 0.000 0.477 226 D N -0.330 120.061 120.400 -0.014 0.000 2.117 226 D HA -0.104 4.536 4.640 0.001 0.000 0.198 226 D C 1.903 178.192 176.300 -0.019 0.000 0.982 226 D CA 0.896 54.888 54.000 -0.013 0.000 0.828 226 D CB -0.017 40.778 40.800 -0.008 0.000 0.967 226 D HN 0.084 nan 8.370 nan 0.000 0.464 227 V N 1.611 121.512 119.914 -0.022 0.000 2.379 227 V HA -0.164 3.956 4.120 0.001 0.000 0.245 227 V C 2.597 178.614 176.094 -0.129 0.000 1.044 227 V CA 1.579 63.853 62.300 -0.043 0.000 1.036 227 V CB -0.788 31.032 31.823 -0.004 0.000 0.664 227 V HN 0.145 nan 8.190 nan 0.000 0.453 228 A N 0.183 122.935 122.820 -0.113 0.000 1.978 228 A HA -0.135 4.186 4.320 0.001 0.000 0.220 228 A C 2.390 179.916 177.584 -0.096 0.000 1.170 228 A CA 2.063 54.020 52.037 -0.133 0.000 0.636 228 A CB -0.661 18.289 19.000 -0.083 0.000 0.810 228 A HN 0.575 nan 8.150 nan 0.000 0.448 229 A N -1.301 121.486 122.820 -0.055 0.000 1.930 229 A HA -0.166 4.154 4.320 0.001 0.000 0.217 229 A C 2.370 179.952 177.584 -0.003 0.000 1.175 229 A CA 1.572 53.597 52.037 -0.021 0.000 0.627 229 A CB -1.279 17.713 19.000 -0.012 0.000 0.815 229 A HN 0.780 nan 8.150 nan 0.000 0.443 230 C N -0.995 118.293 119.300 -0.020 0.000 2.466 230 C HA -0.012 4.449 4.460 0.001 0.000 0.278 230 C C 2.640 177.643 174.990 0.021 0.000 1.288 230 C CA 1.236 60.268 59.018 0.024 0.000 1.722 230 C CB -1.275 26.479 27.740 0.023 0.000 2.017 230 C HN 0.397 nan 8.230 nan 0.000 0.488 231 V N 0.760 120.594 119.914 -0.133 0.000 2.490 231 V HA -0.162 3.958 4.120 0.001 0.000 0.250 231 V C 2.795 178.827 176.094 -0.103 0.000 1.061 231 V CA 2.306 64.483 62.300 -0.205 0.000 1.064 231 V CB -1.023 30.539 31.823 -0.435 0.000 0.670 231 V HN 0.731 nan 8.190 nan 0.000 0.461 232 S N -0.822 114.846 115.700 -0.053 0.000 2.370 232 S HA -0.274 4.196 4.470 0.001 0.000 0.226 232 S C 2.013 176.641 174.600 0.046 0.000 1.033 232 S CA 2.000 60.198 58.200 -0.003 0.000 1.011 232 S CB -0.433 62.784 63.200 0.029 0.000 0.852 232 S HN 0.704 nan 8.310 nan 0.000 0.457 233 Y N 1.890 122.178 120.300 -0.020 0.000 2.181 233 Y HA 0.024 4.575 4.550 0.001 0.000 0.288 233 Y C 1.848 177.752 175.900 0.007 0.000 1.146 233 Y CA 1.649 59.749 58.100 0.001 0.000 1.164 233 Y CB -0.495 37.965 38.460 -0.001 0.000 0.982 233 Y HN 0.262 nan 8.280 nan 0.000 0.515 234 L N -0.279 120.873 121.223 -0.119 0.000 2.362 234 L HA -0.112 4.229 4.340 0.001 0.000 0.219 234 L C 2.393 179.168 176.870 -0.159 0.000 1.134 234 L CA 0.952 55.689 54.840 -0.172 0.000 0.807 234 L CB -0.632 41.426 42.059 -0.002 0.000 0.927 234 L HN 0.361 nan 8.230 nan 0.000 0.447 235 A N -0.873 121.871 122.820 -0.127 0.000 2.220 235 A HA 0.099 4.420 4.320 0.001 0.000 0.211 235 A C 1.309 178.924 177.584 0.052 0.000 1.176 235 A CA 0.343 52.328 52.037 -0.087 0.000 0.834 235 A CB -0.041 18.815 19.000 -0.239 0.000 0.868 235 A HN 0.383 nan 8.150 nan 0.000 0.488 236 S N -0.430 115.251 115.700 -0.031 0.000 2.693 236 S HA 0.423 4.894 4.470 0.001 0.000 0.276 236 S C -1.601 172.939 174.600 -0.099 0.000 1.192 236 S CA -0.965 57.227 58.200 -0.013 0.000 0.994 236 S CB 1.193 64.386 63.200 -0.011 0.000 1.012 236 S HN 0.099 nan 8.310 nan 0.000 0.550 237 P HA -0.017 nan 4.420 nan 0.000 0.226 237 P C 0.247 177.501 177.300 -0.076 0.000 1.153 237 P CA 0.837 63.893 63.100 -0.072 0.000 0.777 237 P CB -0.117 31.550 31.700 -0.055 0.000 0.794 238 D N 0.160 120.508 120.400 -0.086 0.000 2.350 238 D HA -0.067 4.573 4.640 0.001 0.000 0.216 238 D C 1.608 177.832 176.300 -0.127 0.000 0.968 238 D CA 1.171 55.162 54.000 -0.014 0.000 0.894 238 D CB -0.198 40.696 40.800 0.157 0.000 0.909 238 D HN 0.332 nan 8.370 nan 0.000 0.520 239 S N -0.706 114.749 115.700 -0.408 0.000 2.554 239 S HA 0.055 4.526 4.470 0.001 0.000 0.226 239 S C 1.103 175.628 174.600 -0.125 0.000 0.980 239 S CA -0.475 57.473 58.200 -0.420 0.000 0.939 239 S CB 0.552 63.292 63.200 -0.768 0.000 0.832 239 S HN -0.169 nan 8.310 nan 0.000 0.486 240 D N 1.556 121.921 120.400 -0.058 0.000 2.158 240 D HA -0.137 4.504 4.640 0.001 0.000 0.197 240 D C 0.785 177.138 176.300 0.088 0.000 0.995 240 D CA 1.250 55.252 54.000 0.004 0.000 0.846 240 D CB -0.288 40.523 40.800 0.019 0.000 0.941 240 D HN 0.591 nan 8.370 nan 0.000 0.456 241 Y N 0.005 120.294 120.300 -0.018 0.000 2.495 241 Y HA 0.297 4.847 4.550 0.001 0.000 0.293 241 Y C 0.197 176.108 175.900 0.019 0.000 1.186 241 Y CA -0.251 57.851 58.100 0.003 0.000 1.266 241 Y CB -0.027 38.441 38.460 0.014 0.000 1.101 241 Y HN -0.167 nan 8.280 nan 0.000 0.517 242 M N 0.769 120.364 119.600 -0.008 0.000 2.311 242 M HA 0.439 4.919 4.480 0.001 0.000 0.325 242 M C -1.226 175.041 176.300 -0.055 0.000 1.061 242 M CA -0.125 55.160 55.300 -0.025 0.000 0.957 242 M CB 1.491 34.138 32.600 0.079 0.000 1.646 242 M HN 0.054 nan 8.290 nan 0.000 0.434 243 T N 2.349 116.860 114.554 -0.072 0.000 2.932 243 T HA 0.599 4.949 4.350 0.001 0.000 0.318 243 T C 0.244 174.921 174.700 -0.038 0.000 1.265 243 T CA 0.637 62.706 62.100 -0.053 0.000 1.036 243 T CB 1.419 70.244 68.868 -0.072 0.000 1.209 243 T HN 1.119 nan 8.240 nan 0.000 0.484 244 G N 2.640 111.428 108.800 -0.020 0.000 2.148 244 G HA2 -0.175 3.785 3.960 0.001 0.000 0.254 244 G HA3 -0.175 3.785 3.960 0.001 0.000 0.254 244 G C -0.111 174.784 174.900 -0.008 0.000 0.981 244 G CA 0.242 45.331 45.100 -0.018 0.000 0.670 244 G HN 0.728 nan 8.290 nan 0.000 0.528 245 Q N 0.101 119.907 119.800 0.010 0.000 2.235 245 Q HA 0.678 5.018 4.340 0.001 0.000 0.256 245 Q C -0.334 175.695 176.000 0.048 0.000 0.951 245 Q CA -0.340 55.484 55.803 0.035 0.000 0.890 245 Q CB 1.833 30.602 28.738 0.051 0.000 1.279 245 Q HN 0.179 nan 8.270 nan 0.000 0.444 246 S N 2.137 117.883 115.700 0.077 0.000 2.406 246 S HA 0.379 4.850 4.470 0.001 0.000 0.224 246 S C 0.147 174.845 174.600 0.163 0.000 1.426 246 S CA -0.569 57.689 58.200 0.097 0.000 1.179 246 S CB 0.146 63.363 63.200 0.028 0.000 1.042 246 S HN 0.353 nan 8.310 nan 0.000 0.479 247 L N 2.833 124.130 121.223 0.123 0.000 2.490 247 L HA 0.238 4.578 4.340 0.001 0.000 0.274 247 L C -0.113 176.804 176.870 0.077 0.000 1.201 247 L CA -0.107 54.787 54.840 0.090 0.000 0.869 247 L CB 0.132 42.255 42.059 0.106 0.000 1.123 247 L HN 0.413 nan 8.230 nan 0.000 0.484 248 L N 5.026 126.254 121.223 0.008 0.000 2.268 248 L HA 0.256 4.596 4.340 0.001 0.000 0.289 248 L C 0.013 176.899 176.870 0.027 0.000 1.064 248 L CA -0.046 54.792 54.840 -0.002 0.000 0.824 248 L CB 1.112 43.128 42.059 -0.073 0.000 1.202 248 L HN 0.496 nan 8.230 nan 0.000 0.433 249 I N 3.311 123.913 120.570 0.053 0.000 2.934 249 I HA 0.203 4.373 4.170 0.001 0.000 0.312 249 I C 0.227 176.368 176.117 0.040 0.000 1.342 249 I CA -0.072 61.255 61.300 0.045 0.000 0.946 249 I CB 0.076 38.112 38.000 0.060 0.000 2.034 249 I HN 0.525 nan 8.210 nan 0.000 0.604 250 D N 1.838 122.256 120.400 0.029 0.000 2.479 250 D HA 0.275 4.916 4.640 0.001 0.000 0.218 250 D C 1.285 177.586 176.300 0.001 0.000 1.177 250 D CA 0.246 54.254 54.000 0.012 0.000 0.830 250 D CB 0.074 40.880 40.800 0.009 0.000 1.014 250 D HN 0.463 nan 8.370 nan 0.000 0.503 251 G N 0.265 109.074 108.800 0.016 0.000 2.155 251 G HA2 -0.054 3.906 3.960 0.001 0.000 0.257 251 G HA3 -0.054 3.906 3.960 0.001 0.000 0.257 251 G C 1.018 175.948 174.900 0.051 0.000 0.983 251 G CA 0.297 45.408 45.100 0.018 0.000 0.676 251 G HN 1.407 nan 8.290 nan 0.000 0.528 252 G N -1.499 107.358 108.800 0.095 0.000 2.370 252 G HA2 -0.115 3.846 3.960 0.001 0.000 0.268 252 G HA3 -0.115 3.846 3.960 0.001 0.000 0.268 252 G C 0.812 175.661 174.900 -0.085 0.000 1.122 252 G CA 0.999 46.219 45.100 0.201 0.000 0.963 252 G HN 0.836 nan 8.290 nan 0.000 0.500 253 M N -1.301 118.233 119.600 -0.110 0.000 2.429 253 M HA 0.205 4.686 4.480 0.001 0.000 0.265 253 M C 0.899 177.034 176.300 -0.275 0.000 1.120 253 M CA 1.168 56.361 55.300 -0.177 0.000 1.173 253 M CB 0.528 33.078 32.600 -0.082 0.000 1.343 253 M HN 0.141 nan 8.290 nan 0.000 0.464 254 V N 0.332 120.129 119.914 -0.194 0.000 2.680 254 V HA 0.397 4.518 4.120 0.001 0.000 0.309 254 V C -1.074 175.008 176.094 -0.020 0.000 1.052 254 V CA -0.718 61.478 62.300 -0.173 0.000 0.908 254 V CB 2.116 33.880 31.823 -0.097 0.000 1.001 254 V HN 0.114 nan 8.190 nan 0.000 0.431 255 F N 3.403 123.301 119.950 -0.087 0.000 2.444 255 F HA 0.563 5.091 4.527 0.001 0.000 0.342 255 F C 0.408 176.148 175.800 -0.101 0.000 1.121 255 F CA -0.669 57.278 58.000 -0.088 0.000 0.997 255 F CB 1.902 40.869 39.000 -0.056 0.000 1.130 255 F HN 0.495 nan 8.300 nan 0.000 0.454 256 N N 0.000 118.738 118.700 0.064 0.000 1.763 256 N HA 0.000 4.740 4.740 0.001 0.000 0.220 256 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 256 N CB 0.000 38.433 38.487 -0.091 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667