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_H 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 0.000 176.551 176.600 -0.081 0.000 0.988 2 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 2 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 3 K N 1.193 121.460 120.400 -0.222 0.000 2.319 3 K HA 0.311 4.632 4.320 0.002 0.000 0.265 3 K C -0.190 176.429 176.600 0.031 0.000 1.000 3 K CA -0.313 55.849 56.287 -0.209 0.000 0.943 3 K CB 0.788 32.910 32.500 -0.630 0.000 0.950 3 K HN 0.318 nan 8.250 nan 0.000 0.485 4 V N 1.011 121.010 119.914 0.142 0.000 2.555 4 V HA 0.627 4.748 4.120 0.002 0.000 0.302 4 V C -0.381 175.727 176.094 0.022 0.000 1.038 4 V CA -0.939 61.441 62.300 0.133 0.000 0.887 4 V CB 1.653 33.529 31.823 0.088 0.000 0.991 4 V HN 0.874 nan 8.190 nan 0.000 0.434 5 A N 4.689 127.491 122.820 -0.030 0.000 2.449 5 A HA 0.912 5.233 4.320 0.002 0.000 0.302 5 A C -1.391 176.093 177.584 -0.167 0.000 1.048 5 A CA -0.554 51.335 52.037 -0.247 0.000 0.708 5 A CB 1.732 20.488 19.000 -0.408 0.000 1.274 5 A HN 0.922 nan 8.150 nan 0.000 0.410 6 L N 2.523 123.659 121.223 -0.146 0.000 2.341 6 L HA 0.812 5.153 4.340 0.002 0.000 0.278 6 L C -1.570 175.304 176.870 0.008 0.000 1.005 6 L CA -0.696 54.162 54.840 0.029 0.000 0.818 6 L CB 1.829 44.037 42.059 0.248 0.000 1.259 6 L HN 0.451 nan 8.230 nan 0.000 0.418 7 V N 3.109 123.027 119.914 0.007 0.000 2.407 7 V HA 0.389 4.510 4.120 0.002 0.000 0.291 7 V C 0.269 176.387 176.094 0.040 0.000 1.018 7 V CA -0.492 61.814 62.300 0.010 0.000 0.842 7 V CB 1.823 33.632 31.823 -0.024 0.000 0.996 7 V HN 0.872 nan 8.190 nan 0.000 0.426 8 T N 0.792 115.381 114.554 0.058 0.000 2.910 8 T HA 0.541 4.892 4.350 0.002 0.000 0.293 8 T C 1.118 175.859 174.700 0.068 0.000 1.015 8 T CA 0.409 62.549 62.100 0.067 0.000 1.094 8 T CB 1.372 70.282 68.868 0.071 0.000 0.968 8 T HN 1.950 nan 8.240 nan 0.000 0.521 9 G N 0.959 109.803 108.800 0.073 0.000 2.198 9 G HA2 -0.107 3.855 3.960 0.002 0.000 0.260 9 G HA3 -0.107 3.855 3.960 0.002 0.000 0.260 9 G C 0.773 175.709 174.900 0.059 0.000 1.025 9 G CA 0.037 45.181 45.100 0.073 0.000 0.769 9 G HN 1.555 nan 8.290 nan 0.000 0.507 10 A N -0.208 122.640 122.820 0.048 0.000 2.238 10 A HA 0.531 4.852 4.320 0.002 0.000 0.208 10 A C 2.373 179.975 177.584 0.029 0.000 1.177 10 A CA 1.651 53.707 52.037 0.032 0.000 0.804 10 A CB -0.276 18.736 19.000 0.019 0.000 0.823 10 A HN 1.466 nan 8.150 nan 0.000 0.482 11 G N -0.439 108.384 108.800 0.038 0.000 2.484 11 G HA2 0.191 4.152 3.960 0.002 0.000 0.218 11 G HA3 0.191 4.152 3.960 0.002 0.000 0.218 11 G C 0.609 175.527 174.900 0.030 0.000 1.130 11 G CA 0.927 46.047 45.100 0.033 0.000 0.784 11 G HN 0.793 nan 8.290 nan 0.000 0.543 12 Q N -3.316 116.505 119.800 0.034 0.000 2.832 12 Q HA 0.485 4.826 4.340 0.002 0.000 0.322 12 Q C 0.642 176.663 176.000 0.035 0.000 0.842 12 Q CA -0.371 55.451 55.803 0.032 0.000 0.780 12 Q CB 0.288 29.046 28.738 0.034 0.000 1.411 12 Q HN 0.769 nan 8.270 nan 0.000 0.490 13 G N 0.885 109.705 108.800 0.034 0.000 2.627 13 G HA2 -0.365 3.596 3.960 0.002 0.000 0.312 13 G HA3 -0.365 3.596 3.960 0.002 0.000 0.312 13 G C 0.779 175.700 174.900 0.034 0.000 1.299 13 G CA 0.808 45.931 45.100 0.038 0.000 0.989 13 G HN 0.783 nan 8.290 nan 0.000 0.547 14 I N 1.584 122.183 120.570 0.048 0.000 2.208 14 I HA -0.114 4.057 4.170 0.002 0.000 0.245 14 I C 3.125 179.255 176.117 0.022 0.000 1.097 14 I CA 1.862 63.186 61.300 0.041 0.000 1.363 14 I CB -0.848 37.208 38.000 0.094 0.000 1.051 14 I HN 0.625 nan 8.210 nan 0.000 0.413 15 G N 0.842 109.669 108.800 0.044 0.000 2.440 15 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 15 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 15 G C 1.715 176.618 174.900 0.005 0.000 1.154 15 G CA 0.935 46.054 45.100 0.031 0.000 0.767 15 G HN 0.334 nan 8.290 nan 0.000 0.552 16 K N 0.567 120.974 120.400 0.011 0.000 2.057 16 K HA 0.079 4.400 4.320 0.002 0.000 0.206 16 K C 2.782 179.376 176.600 -0.009 0.000 1.050 16 K CA 1.222 57.512 56.287 0.004 0.000 0.935 16 K CB -0.318 32.189 32.500 0.012 0.000 0.715 16 K HN 0.199 nan 8.250 nan 0.000 0.439 17 A N 1.379 124.192 122.820 -0.012 0.000 1.902 17 A HA -0.130 4.191 4.320 0.002 0.000 0.217 17 A C 2.078 179.633 177.584 -0.048 0.000 1.181 17 A CA 1.413 53.436 52.037 -0.023 0.000 0.623 17 A CB -0.537 18.450 19.000 -0.022 0.000 0.818 17 A HN 0.354 nan 8.150 nan 0.000 0.443 18 I N -0.350 120.178 120.570 -0.070 0.000 2.179 18 I HA -0.287 3.884 4.170 0.002 0.000 0.242 18 I C 3.008 179.066 176.117 -0.099 0.000 1.088 18 I CA 1.038 62.269 61.300 -0.114 0.000 1.357 18 I CB -0.371 37.539 38.000 -0.149 0.000 1.051 18 I HN 0.371 nan 8.210 nan 0.000 0.409 19 A N 1.023 123.802 122.820 -0.068 0.000 1.883 19 A HA -0.189 4.132 4.320 0.002 0.000 0.217 19 A C 2.295 179.858 177.584 -0.035 0.000 1.186 19 A CA 1.531 53.534 52.037 -0.056 0.000 0.624 19 A CB -0.934 18.048 19.000 -0.029 0.000 0.822 19 A HN 0.393 nan 8.150 nan 0.000 0.444 20 L N -1.326 119.884 121.223 -0.021 0.000 2.083 20 L HA -0.168 4.173 4.340 0.002 0.000 0.209 20 L C 2.772 179.641 176.870 -0.002 0.000 1.083 20 L CA 1.641 56.479 54.840 -0.004 0.000 0.752 20 L CB -0.466 41.592 42.059 -0.002 0.000 0.899 20 L HN 0.392 nan 8.230 nan 0.000 0.433 21 R N 0.561 121.049 120.500 -0.021 0.000 2.075 21 R HA -0.128 4.213 4.340 0.002 0.000 0.232 21 R C 2.025 178.328 176.300 0.005 0.000 1.126 21 R CA 1.440 57.532 56.100 -0.014 0.000 0.963 21 R CB -0.645 29.633 30.300 -0.038 0.000 0.858 21 R HN 0.087 nan 8.270 nan 0.000 0.435 22 L N -0.097 121.103 121.223 -0.038 0.000 2.131 22 L HA -0.078 4.263 4.340 0.002 0.000 0.210 22 L C 2.230 179.192 176.870 0.154 0.000 1.092 22 L CA 1.231 56.053 54.840 -0.030 0.000 0.759 22 L CB -0.622 41.265 42.059 -0.287 0.000 0.903 22 L HN 0.042 nan 8.230 nan 0.000 0.435 23 V N -0.711 119.255 119.914 0.086 0.000 2.358 23 V HA -0.291 3.831 4.120 0.002 0.000 0.246 23 V C 2.558 178.710 176.094 0.097 0.000 1.047 23 V CA 1.679 64.043 62.300 0.107 0.000 1.035 23 V CB -0.506 31.355 31.823 0.064 0.000 0.658 23 V HN 0.452 nan 8.190 nan 0.000 0.452 24 K N -0.110 120.332 120.400 0.071 0.000 2.147 24 K HA -0.215 4.106 4.320 0.002 0.000 0.205 24 K C 1.636 178.278 176.600 0.069 0.000 1.049 24 K CA 1.687 58.007 56.287 0.055 0.000 0.936 24 K CB -0.158 32.364 32.500 0.037 0.000 0.722 24 K HN 0.433 nan 8.250 nan 0.000 0.446 25 D N -0.974 119.496 120.400 0.116 0.000 2.348 25 D HA -0.025 4.616 4.640 0.002 0.000 0.216 25 D C 1.068 177.420 176.300 0.087 0.000 0.970 25 D CA 1.279 55.362 54.000 0.139 0.000 0.889 25 D CB 0.534 41.491 40.800 0.261 0.000 0.912 25 D HN 0.546 nan 8.370 nan 0.000 0.524 26 G N -0.517 108.338 108.800 0.092 0.000 2.192 26 G HA2 -0.212 3.749 3.960 0.002 0.000 0.193 26 G HA3 -0.212 3.749 3.960 0.002 0.000 0.193 26 G C 0.077 174.948 174.900 -0.048 0.000 0.999 26 G CA -0.619 44.472 45.100 -0.015 0.000 0.659 26 G HN 0.178 nan 8.290 nan 0.000 0.503 27 F N 1.653 121.596 119.950 -0.012 0.000 2.382 27 F HA 0.675 5.204 4.527 0.002 0.000 0.331 27 F C 0.949 176.748 175.800 -0.001 0.000 1.121 27 F CA 0.123 58.113 58.000 -0.018 0.000 1.183 27 F CB 1.355 40.330 39.000 -0.042 0.000 1.207 27 F HN 0.263 nan 8.300 nan 0.000 0.555 28 A N 2.288 125.230 122.820 0.204 0.000 2.309 28 A HA 0.702 5.023 4.320 0.002 0.000 0.298 28 A C -0.957 176.668 177.584 0.068 0.000 1.165 28 A CA -0.518 51.584 52.037 0.108 0.000 0.821 28 A CB 0.526 19.587 19.000 0.102 0.000 1.102 28 A HN 0.537 nan 8.150 nan 0.000 0.500 29 V N 1.345 121.255 119.914 -0.008 0.000 2.656 29 V HA 0.674 4.796 4.120 0.002 0.000 0.307 29 V C 0.354 176.421 176.094 -0.045 0.000 1.051 29 V CA -0.471 61.816 62.300 -0.021 0.000 0.893 29 V CB 1.778 33.590 31.823 -0.019 0.000 0.999 29 V HN 1.179 nan 8.190 nan 0.000 0.426 30 A N 5.335 128.144 122.820 -0.017 0.000 2.252 30 A HA 0.714 5.035 4.320 0.002 0.000 0.309 30 A C -0.363 177.228 177.584 0.011 0.000 1.285 30 A CA -0.420 51.620 52.037 0.005 0.000 0.900 30 A CB 0.084 19.119 19.000 0.059 0.000 1.157 30 A HN 0.624 nan 8.150 nan 0.000 0.536 31 I N 3.083 123.657 120.570 0.007 0.000 2.278 31 I HA 0.281 4.452 4.170 0.002 0.000 0.296 31 I C 0.774 176.907 176.117 0.027 0.000 1.121 31 I CA 0.089 61.397 61.300 0.014 0.000 1.267 31 I CB -0.155 37.851 38.000 0.009 0.000 1.447 31 I HN 0.634 nan 8.210 nan 0.000 0.509 32 A N 6.111 128.955 122.820 0.039 0.000 2.274 32 A HA 0.644 4.965 4.320 0.002 0.000 0.309 32 A C -0.222 177.400 177.584 0.063 0.000 1.226 32 A CA -0.353 51.715 52.037 0.052 0.000 0.853 32 A CB 1.041 20.079 19.000 0.064 0.000 1.146 32 A HN 0.695 nan 8.150 nan 0.000 0.518 33 D N 0.623 121.065 120.400 0.069 0.000 2.623 33 D HA 0.114 4.755 4.640 0.002 0.000 0.241 33 D C -0.380 175.992 176.300 0.120 0.000 1.241 33 D CA -0.344 53.713 54.000 0.095 0.000 0.788 33 D CB 1.127 41.969 40.800 0.070 0.000 1.413 33 D HN 0.382 nan 8.370 nan 0.000 0.429 34 Y N 2.441 122.761 120.300 0.033 0.000 2.314 34 Y HA 0.101 4.652 4.550 0.002 0.000 0.293 34 Y C 0.806 176.721 175.900 0.026 0.000 1.129 34 Y CA 1.085 59.205 58.100 0.032 0.000 1.201 34 Y CB 0.060 38.540 38.460 0.034 0.000 0.999 34 Y HN 0.355 nan 8.280 nan 0.000 0.541 35 N N 1.129 119.839 118.700 0.017 0.000 2.415 35 N HA -0.026 4.715 4.740 0.002 0.000 0.250 35 N C 0.458 175.932 175.510 -0.060 0.000 1.127 35 N CA -0.003 53.016 53.050 -0.052 0.000 0.945 35 N CB 0.369 38.877 38.487 0.035 0.000 1.196 35 N HN 0.243 nan 8.380 nan 0.000 0.499 36 D N 3.308 123.641 120.400 -0.112 0.000 2.144 36 D HA -0.139 4.502 4.640 0.002 0.000 0.199 36 D C 1.807 178.085 176.300 -0.037 0.000 0.984 36 D CA 1.462 55.419 54.000 -0.071 0.000 0.834 36 D CB 0.198 40.945 40.800 -0.088 0.000 0.955 36 D HN 0.656 nan 8.370 nan 0.000 0.465 37 A N -0.354 122.445 122.820 -0.035 0.000 1.858 37 A HA -0.167 4.154 4.320 0.002 0.000 0.216 37 A C 2.414 179.995 177.584 -0.005 0.000 1.190 37 A CA 2.782 54.809 52.037 -0.017 0.000 0.617 37 A CB -1.408 17.583 19.000 -0.014 0.000 0.827 37 A HN 0.444 nan 8.150 nan 0.000 0.443 38 T N -2.115 112.440 114.554 0.001 0.000 2.867 38 T HA 0.132 4.483 4.350 0.002 0.000 0.268 38 T C 1.921 176.628 174.700 0.011 0.000 1.057 38 T CA 1.538 63.644 62.100 0.010 0.000 1.136 38 T CB -0.526 68.354 68.868 0.019 0.000 0.874 38 T HN 0.555 nan 8.240 nan 0.000 0.466 39 A N 2.315 125.140 122.820 0.009 0.000 1.877 39 A HA -0.044 4.277 4.320 0.002 0.000 0.216 39 A C 2.444 180.033 177.584 0.008 0.000 1.186 39 A CA 1.616 53.660 52.037 0.011 0.000 0.620 39 A CB -0.598 18.407 19.000 0.009 0.000 0.822 39 A HN 0.559 nan 8.150 nan 0.000 0.443 40 K N -0.336 120.066 120.400 0.003 0.000 2.097 40 K HA -0.030 4.291 4.320 0.002 0.000 0.206 40 K C 2.286 178.892 176.600 0.009 0.000 1.049 40 K CA 1.037 57.327 56.287 0.005 0.000 0.933 40 K CB -0.304 32.197 32.500 0.001 0.000 0.717 40 K HN 0.446 nan 8.250 nan 0.000 0.442 41 A N 0.959 123.784 122.820 0.008 0.000 1.902 41 A HA -0.120 4.201 4.320 0.002 0.000 0.217 41 A C 2.356 179.948 177.584 0.013 0.000 1.181 41 A CA 1.392 53.435 52.037 0.010 0.000 0.623 41 A CB -0.606 18.399 19.000 0.010 0.000 0.818 41 A HN 0.066 nan 8.150 nan 0.000 0.443 42 V N -0.184 119.737 119.914 0.013 0.000 2.358 42 V HA -0.211 3.910 4.120 0.002 0.000 0.246 42 V C 3.048 179.151 176.094 0.014 0.000 1.047 42 V CA 1.854 64.162 62.300 0.013 0.000 1.035 42 V CB -1.220 30.611 31.823 0.013 0.000 0.658 42 V HN 0.606 nan 8.190 nan 0.000 0.452 43 A N -0.628 122.200 122.820 0.014 0.000 1.933 43 A HA -0.236 4.085 4.320 0.002 0.000 0.218 43 A C 2.562 180.160 177.584 0.024 0.000 1.175 43 A CA 2.237 54.283 52.037 0.015 0.000 0.628 43 A CB -0.752 18.255 19.000 0.012 0.000 0.814 43 A HN 0.484 nan 8.150 nan 0.000 0.444 44 S N -0.547 115.166 115.700 0.022 0.000 2.356 44 S HA -0.230 4.241 4.470 0.002 0.000 0.223 44 S C 2.064 176.679 174.600 0.025 0.000 1.032 44 S CA 1.692 59.906 58.200 0.024 0.000 1.005 44 S CB -0.391 62.820 63.200 0.018 0.000 0.867 44 S HN 0.700 nan 8.310 nan 0.000 0.449 45 E N 0.232 120.444 120.200 0.021 0.000 2.118 45 E HA -0.165 4.186 4.350 0.002 0.000 0.195 45 E C 1.992 178.606 176.600 0.024 0.000 0.992 45 E CA 1.582 57.994 56.400 0.020 0.000 0.804 45 E CB -0.284 29.426 29.700 0.017 0.000 0.741 45 E HN 0.678 nan 8.360 nan 0.000 0.458 46 I N 1.163 121.750 120.570 0.028 0.000 2.202 46 I HA -0.253 3.918 4.170 0.002 0.000 0.242 46 I C 2.171 178.317 176.117 0.048 0.000 1.091 46 I CA 0.866 62.187 61.300 0.036 0.000 1.368 46 I CB -0.413 37.609 38.000 0.035 0.000 1.058 46 I HN 0.150 nan 8.210 nan 0.000 0.410 47 N N 0.760 119.493 118.700 0.054 0.000 2.166 47 N HA -0.188 4.553 4.740 0.002 0.000 0.186 47 N C 1.819 177.356 175.510 0.045 0.000 1.019 47 N CA 1.187 54.277 53.050 0.066 0.000 0.856 47 N CB -0.282 38.250 38.487 0.075 0.000 0.993 47 N HN 0.500 nan 8.380 nan 0.000 0.426 48 Q N 0.115 119.935 119.800 0.034 0.000 2.224 48 Q HA 0.093 4.434 4.340 0.002 0.000 0.203 48 Q C 1.293 177.307 176.000 0.023 0.000 0.970 48 Q CA 1.018 56.836 55.803 0.025 0.000 0.865 48 Q CB 0.033 28.783 28.738 0.021 0.000 0.922 48 Q HN 0.329 nan 8.270 nan 0.000 0.445 49 A N -0.240 122.596 122.820 0.026 0.000 2.302 49 A HA 0.361 4.682 4.320 0.002 0.000 0.219 49 A C 1.327 178.926 177.584 0.025 0.000 1.243 49 A CA 0.659 52.711 52.037 0.023 0.000 0.856 49 A CB -0.222 18.792 19.000 0.023 0.000 0.893 49 A HN 0.430 nan 8.150 nan 0.000 0.491 50 G N -2.049 106.768 108.800 0.028 0.000 2.175 50 G HA2 -0.064 3.897 3.960 0.002 0.000 0.244 50 G HA3 -0.064 3.897 3.960 0.002 0.000 0.244 50 G C 0.740 175.664 174.900 0.040 0.000 0.982 50 G CA 0.270 45.386 45.100 0.027 0.000 0.641 50 G HN 1.343 nan 8.290 nan 0.000 0.527 51 G N -1.165 107.670 108.800 0.058 0.000 2.537 51 G HA2 0.565 4.526 3.960 0.002 0.000 0.297 51 G HA3 0.565 4.526 3.960 0.002 0.000 0.297 51 G C -0.713 174.277 174.900 0.150 0.000 1.310 51 G CA -0.135 45.018 45.100 0.088 0.000 1.027 51 G HN 0.753 nan 8.290 nan 0.000 0.505 52 H N -0.983 118.107 119.070 0.033 0.000 2.727 52 H HA 0.706 5.263 4.556 0.002 0.000 0.330 52 H C -0.478 174.876 175.328 0.043 0.000 0.986 52 H CA -0.139 55.929 56.048 0.035 0.000 1.251 52 H CB 0.929 30.712 29.762 0.035 0.000 1.493 52 H HN 0.705 nan 8.280 nan 0.000 0.515 53 A N 3.771 126.562 122.820 -0.049 0.000 2.606 53 A HA 0.697 5.018 4.320 0.002 0.000 0.293 53 A C -1.563 175.961 177.584 -0.100 0.000 1.082 53 A CA -0.389 51.575 52.037 -0.123 0.000 0.685 53 A CB 1.669 20.656 19.000 -0.022 0.000 1.284 53 A HN 0.620 nan 8.150 nan 0.000 0.408 54 V N 0.215 120.078 119.914 -0.085 0.000 2.888 54 V HA 0.787 4.908 4.120 0.002 0.000 0.309 54 V C -0.143 175.945 176.094 -0.011 0.000 1.114 54 V CA 0.076 62.355 62.300 -0.035 0.000 0.940 54 V CB 1.781 33.581 31.823 -0.038 0.000 1.021 54 V HN 2.053 nan 8.190 nan 0.000 0.426 55 A N 5.383 128.205 122.820 0.003 0.000 2.309 55 A HA 0.825 5.146 4.320 0.002 0.000 0.298 55 A C -0.884 176.707 177.584 0.011 0.000 1.165 55 A CA -0.403 51.639 52.037 0.008 0.000 0.821 55 A CB 1.252 20.257 19.000 0.007 0.000 1.102 55 A HN 1.167 nan 8.150 nan 0.000 0.500 56 V N 3.134 123.058 119.914 0.017 0.000 2.569 56 V HA 0.301 4.423 4.120 0.002 0.000 0.301 56 V C 0.019 176.127 176.094 0.023 0.000 1.044 56 V CA -0.795 61.518 62.300 0.021 0.000 0.874 56 V CB 1.719 33.561 31.823 0.031 0.000 1.002 56 V HN 0.975 nan 8.190 nan 0.000 0.424 57 K N 3.646 124.053 120.400 0.012 0.000 2.276 57 K HA 0.694 5.015 4.320 0.002 0.000 0.283 57 K C -1.173 175.452 176.600 0.041 0.000 1.044 57 K CA -0.133 56.158 56.287 0.005 0.000 0.944 57 K CB 1.434 33.914 32.500 -0.033 0.000 1.012 57 K HN 0.531 nan 8.250 nan 0.000 0.472 58 V N 3.524 123.488 119.914 0.084 0.000 2.950 58 V HA 0.195 4.317 4.120 0.002 0.000 0.295 58 V C -2.117 174.110 176.094 0.223 0.000 1.297 58 V CA -0.870 61.508 62.300 0.129 0.000 0.962 58 V CB 2.044 33.928 31.823 0.102 0.000 1.081 58 V HN 0.960 nan 8.190 nan 0.000 0.432 59 D N 4.528 125.075 120.400 0.246 0.000 2.412 59 D HA 0.277 4.918 4.640 0.002 0.000 0.224 59 D C 1.151 177.549 176.300 0.163 0.000 1.093 59 D CA 0.288 54.430 54.000 0.237 0.000 0.850 59 D CB 1.781 42.712 40.800 0.217 0.000 1.046 59 D HN 0.715 nan 8.370 nan 0.000 0.507 60 V N 2.350 122.350 119.914 0.143 0.000 2.828 60 V HA -0.180 3.941 4.120 0.002 0.000 0.260 60 V C 1.756 177.995 176.094 0.241 0.000 1.101 60 V CA 1.911 64.312 62.300 0.168 0.000 1.123 60 V CB -1.174 30.714 31.823 0.108 0.000 0.704 60 V HN 0.522 nan 8.190 nan 0.000 0.493 61 S N -0.076 115.734 115.700 0.183 0.000 2.481 61 S HA -0.058 4.413 4.470 0.002 0.000 0.231 61 S C 0.710 175.537 174.600 0.378 0.000 0.996 61 S CA 0.724 59.066 58.200 0.237 0.000 0.942 61 S CB -0.647 62.623 63.200 0.117 0.000 0.768 61 S HN 0.760 nan 8.310 nan 0.000 0.520 62 D N 0.824 121.379 120.400 0.259 0.000 2.317 62 D HA 0.342 4.983 4.640 0.002 0.000 0.234 62 D C 1.047 177.344 176.300 -0.005 0.000 1.112 62 D CA -0.654 53.419 54.000 0.120 0.000 0.840 62 D CB 0.971 41.815 40.800 0.073 0.000 1.078 62 D HN 0.073 nan 8.370 nan 0.000 0.486 63 R N 2.910 123.135 120.500 -0.459 0.000 2.083 63 R HA -0.172 4.169 4.340 0.002 0.000 0.237 63 R C 0.740 176.926 176.300 -0.191 0.000 1.137 63 R CA 1.721 57.343 56.100 -0.795 0.000 0.951 63 R CB 0.050 29.481 30.300 -1.448 0.000 0.851 63 R HN 0.576 nan 8.270 nan 0.000 0.434 64 D N 0.222 120.505 120.400 -0.194 0.000 2.144 64 D HA -0.177 4.464 4.640 0.002 0.000 0.199 64 D C 1.974 178.288 176.300 0.024 0.000 0.984 64 D CA 1.198 55.140 54.000 -0.097 0.000 0.834 64 D CB -0.184 40.544 40.800 -0.120 0.000 0.955 64 D HN 0.440 nan 8.370 nan 0.000 0.465 65 Q N 0.173 119.992 119.800 0.031 0.000 2.119 65 Q HA -0.081 4.260 4.340 0.002 0.000 0.201 65 Q C 2.401 178.455 176.000 0.090 0.000 0.972 65 Q CA 0.685 56.527 55.803 0.065 0.000 0.847 65 Q CB 0.153 28.940 28.738 0.082 0.000 0.903 65 Q HN 0.157 nan 8.270 nan 0.000 0.433 66 V N 0.177 120.164 119.914 0.121 0.000 2.307 66 V HA -0.236 3.885 4.120 0.002 0.000 0.245 66 V C 1.842 177.949 176.094 0.023 0.000 1.045 66 V CA 1.673 64.032 62.300 0.098 0.000 1.024 66 V CB -0.568 31.355 31.823 0.166 0.000 0.651 66 V HN 0.251 nan 8.190 nan 0.000 0.449 67 F N 0.828 120.740 119.950 -0.062 0.000 2.102 67 F HA -0.169 4.359 4.527 0.001 0.000 0.298 67 F C 2.459 178.200 175.800 -0.099 0.000 1.105 67 F CA 1.619 59.558 58.000 -0.102 0.000 1.239 67 F CB -0.940 37.991 39.000 -0.116 0.000 0.991 67 F HN 0.086 nan 8.300 nan 0.000 0.474 68 A N -0.112 122.781 122.820 0.122 0.000 1.908 68 A HA -0.139 4.182 4.320 0.002 0.000 0.218 68 A C 2.403 179.995 177.584 0.013 0.000 1.181 68 A CA 1.948 54.014 52.037 0.049 0.000 0.627 68 A CB -1.368 17.655 19.000 0.038 0.000 0.818 68 A HN 0.335 nan 8.150 nan 0.000 0.445 69 A N -0.686 122.143 122.820 0.014 0.000 1.877 69 A HA 0.001 4.322 4.320 0.002 0.000 0.216 69 A C 2.248 179.816 177.584 -0.026 0.000 1.186 69 A CA 1.794 53.837 52.037 0.009 0.000 0.620 69 A CB -0.976 18.043 19.000 0.031 0.000 0.822 69 A HN 0.398 nan 8.150 nan 0.000 0.443 70 V N 0.321 120.168 119.914 -0.112 0.000 2.343 70 V HA -0.215 3.906 4.120 0.002 0.000 0.247 70 V C 2.589 178.515 176.094 -0.279 0.000 1.051 70 V CA 2.153 64.283 62.300 -0.284 0.000 1.036 70 V CB -0.694 30.792 31.823 -0.561 0.000 0.654 70 V HN 0.519 nan 8.190 nan 0.000 0.451 71 E N -0.217 119.875 120.200 -0.181 0.000 2.110 71 E HA -0.263 4.088 4.350 0.002 0.000 0.193 71 E C 2.188 178.764 176.600 -0.040 0.000 0.988 71 E CA 1.406 57.740 56.400 -0.111 0.000 0.804 71 E CB -0.268 29.403 29.700 -0.048 0.000 0.745 71 E HN 0.736 nan 8.360 nan 0.000 0.458 72 Q N 0.408 120.199 119.800 -0.016 0.000 2.084 72 Q HA -0.127 4.215 4.340 0.002 0.000 0.202 72 Q C 2.047 178.069 176.000 0.036 0.000 0.978 72 Q CA 1.519 57.330 55.803 0.013 0.000 0.844 72 Q CB -0.053 28.695 28.738 0.017 0.000 0.898 72 Q HN 0.196 nan 8.270 nan 0.000 0.426 73 A N 1.197 124.049 122.820 0.053 0.000 1.877 73 A HA -0.209 4.112 4.320 0.002 0.000 0.216 73 A C 2.135 179.814 177.584 0.160 0.000 1.186 73 A CA 1.507 53.615 52.037 0.117 0.000 0.620 73 A CB -0.669 18.458 19.000 0.212 0.000 0.822 73 A HN 0.430 nan 8.150 nan 0.000 0.443 74 R N -0.084 120.506 120.500 0.150 0.000 2.091 74 R HA -0.159 4.182 4.340 0.002 0.000 0.238 74 R C 2.079 178.448 176.300 0.115 0.000 1.136 74 R CA 1.990 58.191 56.100 0.170 0.000 0.959 74 R CB -0.209 30.109 30.300 0.031 0.000 0.856 74 R HN 0.543 nan 8.270 nan 0.000 0.437 75 K N -1.202 119.238 120.400 0.068 0.000 2.103 75 K HA -0.018 4.303 4.320 0.002 0.000 0.204 75 K C 1.969 178.612 176.600 0.072 0.000 1.052 75 K CA 1.713 58.036 56.287 0.060 0.000 0.945 75 K CB 0.089 32.611 32.500 0.037 0.000 0.722 75 K HN 0.159 nan 8.250 nan 0.000 0.443 76 T N 1.363 115.960 114.554 0.072 0.000 2.937 76 T HA 0.066 4.417 4.350 0.002 0.000 0.260 76 T C 1.592 176.358 174.700 0.109 0.000 1.051 76 T CA 0.720 62.868 62.100 0.079 0.000 1.141 76 T CB 0.104 69.006 68.868 0.057 0.000 0.879 76 T HN 0.072 nan 8.240 nan 0.000 0.459 77 L N 0.278 121.560 121.223 0.098 0.000 2.592 77 L HA 0.315 4.656 4.340 0.002 0.000 0.227 77 L C 1.747 178.711 176.870 0.155 0.000 1.127 77 L CA 0.223 55.130 54.840 0.110 0.000 0.884 77 L CB -0.183 41.894 42.059 0.030 0.000 1.065 77 L HN 0.466 nan 8.230 nan 0.000 0.457 78 G N 0.212 109.096 108.800 0.140 0.000 2.137 78 G HA2 -0.074 3.887 3.960 0.002 0.000 0.237 78 G HA3 -0.074 3.887 3.960 0.002 0.000 0.237 78 G C 0.358 175.345 174.900 0.145 0.000 1.002 78 G CA -0.032 45.145 45.100 0.129 0.000 0.702 78 G HN 0.732 nan 8.290 nan 0.000 0.515 79 G N -1.810 107.101 108.800 0.185 0.000 2.324 79 G HA2 0.593 4.554 3.960 0.002 0.000 0.293 79 G HA3 0.593 4.554 3.960 0.002 0.000 0.293 79 G C -1.577 173.536 174.900 0.356 0.000 1.297 79 G CA -0.001 45.245 45.100 0.245 0.000 0.853 79 G HN 1.454 nan 8.290 nan 0.000 0.535 80 F N 1.010 121.104 119.950 0.240 0.000 2.722 80 F HA 0.511 5.039 4.527 0.001 0.000 0.336 80 F C -0.371 175.730 175.800 0.501 0.000 1.216 80 F CA -0.745 57.422 58.000 0.279 0.000 1.065 80 F CB 1.907 41.008 39.000 0.167 0.000 1.325 80 F HN 0.436 nan 8.300 nan 0.000 0.524 81 D N 3.131 123.569 120.400 0.063 0.000 2.457 81 D HA 0.251 4.892 4.640 0.002 0.000 0.254 81 D C -0.612 175.755 176.300 0.111 0.000 1.097 81 D CA 0.655 54.758 54.000 0.173 0.000 0.870 81 D CB 1.939 42.788 40.800 0.082 0.000 1.253 81 D HN 0.129 nan 8.370 nan 0.000 0.500 82 V N 1.887 121.732 119.914 -0.114 0.000 2.851 82 V HA 0.409 4.530 4.120 0.002 0.000 0.307 82 V C -0.937 175.021 176.094 -0.228 0.000 1.129 82 V CA -0.839 61.420 62.300 -0.069 0.000 0.932 82 V CB 3.214 34.951 31.823 -0.143 0.000 1.024 82 V HN -0.010 nan 8.190 nan 0.000 0.426 83 I N 4.027 124.613 120.570 0.026 0.000 2.509 83 I HA 0.706 4.877 4.170 0.002 0.000 0.293 83 I C -1.228 174.921 176.117 0.055 0.000 1.020 83 I CA -0.718 60.624 61.300 0.070 0.000 1.088 83 I CB 2.018 40.157 38.000 0.232 0.000 1.267 83 I HN 0.418 nan 8.210 nan 0.000 0.430 84 V N 6.958 126.895 119.914 0.038 0.000 2.325 84 V HA 0.340 4.461 4.120 0.002 0.000 0.280 84 V C -0.266 175.882 176.094 0.089 0.000 1.016 84 V CA -0.797 61.545 62.300 0.070 0.000 0.818 84 V CB 1.040 32.881 31.823 0.029 0.000 1.019 84 V HN 0.632 nan 8.190 nan 0.000 0.434 85 N N 3.866 122.614 118.700 0.081 0.000 2.739 85 N HA 0.057 4.798 4.740 0.002 0.000 0.266 85 N C 0.872 176.410 175.510 0.047 0.000 1.168 85 N CA 0.119 53.197 53.050 0.046 0.000 1.055 85 N CB 0.563 39.051 38.487 0.002 0.000 1.393 85 N HN 0.751 nan 8.380 nan 0.000 0.514 86 N N 1.057 119.812 118.700 0.092 0.000 2.415 86 N HA 0.029 4.770 4.740 0.002 0.000 0.174 86 N C 0.311 175.870 175.510 0.080 0.000 1.048 86 N CA -0.158 52.968 53.050 0.128 0.000 0.895 86 N CB 0.282 38.885 38.487 0.194 0.000 1.036 86 N HN 0.368 nan 8.380 nan 0.000 0.449 87 A N -0.270 122.589 122.820 0.064 0.000 2.565 87 A HA 0.503 4.824 4.320 0.002 0.000 0.237 87 A C 0.599 178.207 177.584 0.039 0.000 1.053 87 A CA 0.714 52.786 52.037 0.057 0.000 0.755 87 A CB -0.463 18.573 19.000 0.060 0.000 0.980 87 A HN 0.464 nan 8.150 nan 0.000 0.506 88 G N -0.497 108.333 108.800 0.049 0.000 2.547 88 G HA2 0.642 4.603 3.960 0.002 0.000 0.291 88 G HA3 0.642 4.603 3.960 0.002 0.000 0.291 88 G C -0.955 173.983 174.900 0.063 0.000 1.471 88 G CA 0.115 45.248 45.100 0.055 0.000 0.798 88 G HN 1.994 nan 8.290 nan 0.000 0.504 89 V N -2.695 117.266 119.914 0.077 0.000 2.914 89 V HA 0.980 5.101 4.120 0.002 0.000 0.314 89 V C 0.127 176.261 176.094 0.067 0.000 1.084 89 V CA -0.684 61.643 62.300 0.045 0.000 0.963 89 V CB 1.732 33.571 31.823 0.026 0.000 1.025 89 V HN 2.272 nan 8.190 nan 0.000 0.432 90 A N 3.382 126.154 122.820 -0.080 0.000 3.300 90 A HA 0.735 5.056 4.320 0.002 0.000 0.300 90 A C -2.566 174.882 177.584 -0.226 0.000 1.099 90 A CA -1.020 50.845 52.037 -0.286 0.000 0.846 90 A CB 0.336 18.801 19.000 -0.892 0.000 1.255 90 A HN 0.772 nan 8.150 nan 0.000 0.519 91 P HA 0.322 nan 4.420 nan 0.000 0.282 91 P C 0.210 177.477 177.300 -0.054 0.000 1.249 91 P CA 0.090 63.146 63.100 -0.073 0.000 0.806 91 P CB 1.517 33.205 31.700 -0.020 0.000 0.984 92 S N 0.855 116.510 115.700 -0.076 0.000 2.580 92 S HA 0.441 4.912 4.470 0.002 0.000 0.274 92 S C 0.171 174.779 174.600 0.013 0.000 1.329 92 S CA -0.334 57.848 58.200 -0.029 0.000 1.036 92 S CB -0.145 63.022 63.200 -0.055 0.000 0.919 92 S HN 0.612 nan 8.310 nan 0.000 0.515 93 T N -0.520 114.064 114.554 0.050 0.000 3.077 93 T HA 0.478 4.829 4.350 0.002 0.000 0.359 93 T C -3.213 171.516 174.700 0.048 0.000 1.108 93 T CA -1.812 60.316 62.100 0.048 0.000 1.170 93 T CB 0.674 69.580 68.868 0.063 0.000 1.045 93 T HN 0.372 nan 8.240 nan 0.000 0.505 94 P HA 0.196 nan 4.420 nan 0.000 0.261 94 P C 1.259 178.576 177.300 0.028 0.000 1.183 94 P CA -0.308 62.813 63.100 0.035 0.000 0.761 94 P CB 0.480 32.196 31.700 0.026 0.000 0.785 95 I N 3.032 123.619 120.570 0.029 0.000 2.151 95 I HA -0.297 3.874 4.170 0.002 0.000 0.243 95 I C 2.228 178.350 176.117 0.009 0.000 1.080 95 I CA 1.641 62.952 61.300 0.019 0.000 1.339 95 I CB -0.468 37.541 38.000 0.015 0.000 1.039 95 I HN 0.526 nan 8.210 nan 0.000 0.409 96 E N 0.490 120.695 120.200 0.009 0.000 2.338 96 E HA -0.149 4.202 4.350 0.002 0.000 0.197 96 E C 1.644 178.246 176.600 0.002 0.000 1.007 96 E CA 1.212 57.614 56.400 0.004 0.000 0.849 96 E CB -0.316 29.387 29.700 0.004 0.000 0.774 96 E HN 0.370 nan 8.360 nan 0.000 0.506 97 S N 0.500 116.203 115.700 0.005 0.000 2.540 97 S HA 0.263 4.734 4.470 0.002 0.000 0.218 97 S C 0.844 175.445 174.600 0.002 0.000 0.977 97 S CA -0.479 57.723 58.200 0.003 0.000 0.918 97 S CB 0.001 63.204 63.200 0.005 0.000 0.806 97 S HN 0.179 nan 8.310 nan 0.000 0.496 98 I N 3.541 124.112 120.570 0.002 0.000 2.683 98 I HA 0.048 4.219 4.170 0.002 0.000 0.286 98 I C 0.895 177.006 176.117 -0.011 0.000 1.175 98 I CA 0.194 61.494 61.300 -0.001 0.000 1.429 98 I CB 0.525 38.523 38.000 -0.003 0.000 1.371 98 I HN 0.160 nan 8.210 nan 0.000 0.569 99 T N 2.644 117.191 114.554 -0.012 0.000 2.930 99 T HA 0.419 4.770 4.350 0.002 0.000 0.290 99 T C -2.125 172.559 174.700 -0.027 0.000 1.052 99 T CA -1.984 60.106 62.100 -0.017 0.000 1.017 99 T CB 1.980 70.842 68.868 -0.011 0.000 1.137 99 T HN 0.206 nan 8.240 nan 0.000 0.511 100 P HA -0.047 nan 4.420 nan 0.000 0.216 100 P C 1.137 178.417 177.300 -0.032 0.000 1.150 100 P CA 1.002 64.077 63.100 -0.042 0.000 0.837 100 P CB 0.084 31.765 31.700 -0.033 0.000 0.786 101 E N -0.797 119.393 120.200 -0.017 0.000 2.077 101 E HA -0.151 4.200 4.350 0.002 0.000 0.193 101 E C 1.991 178.591 176.600 0.001 0.000 0.989 101 E CA 0.928 57.324 56.400 -0.006 0.000 0.800 101 E CB -0.965 28.733 29.700 -0.003 0.000 0.746 101 E HN 0.161 nan 8.360 nan 0.000 0.452 102 I N 0.215 120.786 120.570 0.001 0.000 2.226 102 I HA -0.197 3.974 4.170 0.002 0.000 0.245 102 I C 2.134 178.270 176.117 0.032 0.000 1.100 102 I CA 0.938 62.249 61.300 0.017 0.000 1.374 102 I CB -0.832 37.178 38.000 0.017 0.000 1.057 102 I HN 0.017 nan 8.210 nan 0.000 0.413 103 V N 1.036 120.944 119.914 -0.010 0.000 2.295 103 V HA -0.267 3.854 4.120 0.002 0.000 0.246 103 V C 2.206 178.295 176.094 -0.009 0.000 1.049 103 V CA 1.836 64.100 62.300 -0.059 0.000 1.024 103 V CB -0.679 31.015 31.823 -0.215 0.000 0.648 103 V HN 0.327 nan 8.190 nan 0.000 0.447 104 D N -0.044 120.348 120.400 -0.014 0.000 2.097 104 D HA -0.192 4.450 4.640 0.002 0.000 0.195 104 D C 2.151 178.493 176.300 0.070 0.000 0.989 104 D CA 1.500 55.515 54.000 0.026 0.000 0.827 104 D CB -0.247 40.560 40.800 0.011 0.000 0.966 104 D HN 0.419 nan 8.370 nan 0.000 0.456 105 K N 0.793 121.226 120.400 0.055 0.000 2.032 105 K HA -0.127 4.194 4.320 0.002 0.000 0.209 105 K C 2.012 178.658 176.600 0.077 0.000 1.048 105 K CA 1.045 57.361 56.287 0.049 0.000 0.927 105 K CB 0.010 32.528 32.500 0.030 0.000 0.712 105 K HN -0.043 nan 8.250 nan 0.000 0.441 106 V N 0.338 120.329 119.914 0.129 0.000 2.323 106 V HA -0.209 3.912 4.120 0.002 0.000 0.244 106 V C 2.080 178.265 176.094 0.152 0.000 1.041 106 V CA 1.528 63.921 62.300 0.156 0.000 1.025 106 V CB -0.644 31.314 31.823 0.224 0.000 0.656 106 V HN 0.276 nan 8.190 nan 0.000 0.451 107 Y N 1.035 121.328 120.300 -0.011 0.000 2.293 107 Y HA -0.093 4.458 4.550 0.002 0.000 0.291 107 Y C 2.536 178.404 175.900 -0.054 0.000 1.137 107 Y CA 1.037 59.114 58.100 -0.038 0.000 1.202 107 Y CB -0.619 37.819 38.460 -0.037 0.000 0.990 107 Y HN 0.297 nan 8.280 nan 0.000 0.537 108 N N -0.047 118.726 118.700 0.122 0.000 2.223 108 N HA -0.134 4.607 4.740 0.002 0.000 0.185 108 N C 1.794 177.312 175.510 0.013 0.000 1.016 108 N CA 1.362 54.451 53.050 0.066 0.000 0.863 108 N CB -0.232 38.306 38.487 0.085 0.000 0.983 108 N HN 0.362 nan 8.380 nan 0.000 0.429 109 I N 0.433 121.005 120.570 0.004 0.000 2.385 109 I HA -0.092 4.079 4.170 0.002 0.000 0.244 109 I C 1.333 177.411 176.117 -0.065 0.000 1.089 109 I CA 0.570 61.860 61.300 -0.017 0.000 1.410 109 I CB -0.108 37.887 38.000 -0.008 0.000 1.117 109 I HN -0.028 nan 8.210 nan 0.000 0.429 110 N N 0.416 119.065 118.700 -0.085 0.000 2.188 110 N HA -0.099 4.642 4.740 0.002 0.000 0.184 110 N C 1.623 176.995 175.510 -0.231 0.000 1.018 110 N CA 1.138 54.099 53.050 -0.149 0.000 0.858 110 N CB -0.126 38.254 38.487 -0.178 0.000 0.989 110 N HN 0.162 nan 8.380 nan 0.000 0.426 111 V N 0.348 120.103 119.914 -0.266 0.000 2.599 111 V HA 0.060 4.181 4.120 0.002 0.000 0.237 111 V C 1.903 177.784 176.094 -0.356 0.000 1.081 111 V CA 0.722 62.843 62.300 -0.297 0.000 1.107 111 V CB -0.237 31.407 31.823 -0.299 0.000 0.808 111 V HN 0.089 nan 8.190 nan 0.000 0.486 112 K N 0.922 121.089 120.400 -0.388 0.000 2.057 112 K HA -0.105 4.217 4.320 0.002 0.000 0.207 112 K C 2.185 178.176 176.600 -1.014 0.000 1.049 112 K CA 1.552 57.353 56.287 -0.809 0.000 0.931 112 K CB -0.676 31.520 32.500 -0.507 0.000 0.714 112 K HN 0.523 nan 8.250 nan 0.000 0.440 113 G N 1.011 109.544 108.800 -0.444 0.000 2.469 113 G HA2 -0.244 3.717 3.960 0.002 0.000 0.219 113 G HA3 -0.244 3.717 3.960 0.002 0.000 0.219 113 G C 1.556 176.338 174.900 -0.197 0.000 1.150 113 G CA 0.869 45.845 45.100 -0.207 0.000 0.763 113 G HN 0.116 nan 8.290 nan 0.000 0.561 114 V N 1.074 120.845 119.914 -0.238 0.000 2.358 114 V HA -0.108 4.013 4.120 0.002 0.000 0.246 114 V C 2.789 178.774 176.094 -0.181 0.000 1.047 114 V CA 1.397 63.594 62.300 -0.171 0.000 1.035 114 V CB -0.314 31.404 31.823 -0.175 0.000 0.658 114 V HN 0.408 nan 8.190 nan 0.000 0.452 115 I N -1.113 119.251 120.570 -0.343 0.000 2.179 115 I HA -0.281 3.890 4.170 0.002 0.000 0.242 115 I C 2.465 178.592 176.117 0.017 0.000 1.088 115 I CA 2.118 63.254 61.300 -0.274 0.000 1.357 115 I CB -0.413 37.253 38.000 -0.558 0.000 1.051 115 I HN 0.379 nan 8.210 nan 0.000 0.409 116 W N 0.773 122.085 121.300 0.021 0.000 2.358 116 W HA -0.100 4.561 4.660 0.002 0.000 0.303 116 W C 2.610 179.065 176.519 -0.106 0.000 1.208 116 W CA 0.333 57.697 57.345 0.033 0.000 1.274 116 W CB -0.791 28.711 29.460 0.071 0.000 1.138 116 W HN 0.138 nan 8.180 nan 0.000 0.515 117 G N 1.070 109.935 108.800 0.109 0.000 2.418 117 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 117 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 117 G C 1.357 176.216 174.900 -0.069 0.000 1.158 117 G CA 1.105 46.196 45.100 -0.016 0.000 0.771 117 G HN 0.205 nan 8.290 nan 0.000 0.545 118 I N 0.274 120.831 120.570 -0.022 0.000 2.179 118 I HA -0.236 3.935 4.170 0.002 0.000 0.242 118 I C 3.081 179.169 176.117 -0.049 0.000 1.088 118 I CA 1.324 62.616 61.300 -0.014 0.000 1.357 118 I CB -0.301 37.707 38.000 0.013 0.000 1.051 118 I HN 0.244 nan 8.210 nan 0.000 0.409 119 Q N 0.527 120.327 119.800 -0.000 0.000 2.050 119 Q HA -0.210 4.132 4.340 0.002 0.000 0.202 119 Q C 2.457 178.277 176.000 -0.299 0.000 0.980 119 Q CA 1.825 57.639 55.803 0.019 0.000 0.840 119 Q CB -0.336 28.582 28.738 0.300 0.000 0.898 119 Q HN 0.588 nan 8.270 nan 0.000 0.424 120 A N 1.139 123.499 122.820 -0.767 0.000 1.902 120 A HA -0.109 4.212 4.320 0.002 0.000 0.217 120 A C 2.309 179.443 177.584 -0.750 0.000 1.181 120 A CA 1.585 52.870 52.037 -1.254 0.000 0.623 120 A CB -0.761 17.505 19.000 -1.224 0.000 0.818 120 A HN 0.399 nan 8.150 nan 0.000 0.443 121 A N -0.564 121.912 122.820 -0.574 0.000 1.898 121 A HA 0.023 4.344 4.320 0.002 0.000 0.216 121 A C 2.225 179.288 177.584 -0.868 0.000 1.181 121 A CA 1.697 53.299 52.037 -0.725 0.000 0.620 121 A CB -0.927 17.828 19.000 -0.408 0.000 0.819 121 A HN 0.367 nan 8.150 nan 0.000 0.442 122 V N 0.360 120.045 119.914 -0.383 0.000 2.287 122 V HA -0.291 3.830 4.120 0.002 0.000 0.248 122 V C 2.467 178.500 176.094 -0.102 0.000 1.053 122 V CA 2.341 64.578 62.300 -0.105 0.000 1.027 122 V CB -0.834 31.000 31.823 0.019 0.000 0.646 122 V HN 0.618 nan 8.190 nan 0.000 0.447 123 E N 0.023 120.139 120.200 -0.140 0.000 2.110 123 E HA -0.199 4.152 4.350 0.002 0.000 0.193 123 E C 2.330 178.849 176.600 -0.136 0.000 0.988 123 E CA 1.301 57.660 56.400 -0.068 0.000 0.804 123 E CB -0.287 29.435 29.700 0.036 0.000 0.745 123 E HN 0.612 nan 8.360 nan 0.000 0.458 124 A N 1.113 123.736 122.820 -0.327 0.000 1.877 124 A HA -0.153 4.168 4.320 0.002 0.000 0.216 124 A C 1.994 179.533 177.584 -0.075 0.000 1.186 124 A CA 1.098 52.933 52.037 -0.337 0.000 0.620 124 A CB -0.986 17.522 19.000 -0.820 0.000 0.822 124 A HN 0.210 nan 8.150 nan 0.000 0.443 125 F N 0.195 120.141 119.950 -0.006 0.000 2.126 125 F HA -0.227 4.301 4.527 0.002 0.000 0.299 125 F C 2.474 178.181 175.800 -0.154 0.000 1.096 125 F CA 1.423 59.390 58.000 -0.054 0.000 1.255 125 F CB -0.180 38.854 39.000 0.057 0.000 0.997 125 F HN 0.162 nan 8.300 nan 0.000 0.479 126 K N 0.626 121.094 120.400 0.113 0.000 2.057 126 K HA -0.168 4.153 4.320 0.002 0.000 0.207 126 K C 1.823 178.423 176.600 -0.001 0.000 1.049 126 K CA 1.302 57.617 56.287 0.046 0.000 0.931 126 K CB -0.222 32.307 32.500 0.049 0.000 0.714 126 K HN 0.235 nan 8.250 nan 0.000 0.440 127 K N 0.651 121.044 120.400 -0.013 0.000 2.211 127 K HA -0.090 4.231 4.320 0.002 0.000 0.203 127 K C 1.606 178.191 176.600 -0.024 0.000 1.050 127 K CA 0.822 57.100 56.287 -0.015 0.000 0.945 127 K CB 0.167 32.654 32.500 -0.021 0.000 0.732 127 K HN 0.087 nan 8.250 nan 0.000 0.451 128 E N -0.348 119.807 120.200 -0.075 0.000 2.478 128 E HA 0.003 4.354 4.350 0.002 0.000 0.194 128 E C 0.812 177.308 176.600 -0.173 0.000 1.045 128 E CA 0.434 56.757 56.400 -0.128 0.000 0.868 128 E CB 0.532 30.091 29.700 -0.235 0.000 0.885 128 E HN 0.447 nan 8.360 nan 0.000 0.505 129 G N 2.415 111.135 108.800 -0.133 0.000 2.198 129 G HA2 -0.269 3.692 3.960 0.002 0.000 0.257 129 G HA3 -0.269 3.692 3.960 0.002 0.000 0.257 129 G C -0.025 174.895 174.900 0.034 0.000 1.042 129 G CA 1.145 46.227 45.100 -0.029 0.000 0.791 129 G HN 0.559 nan 8.290 nan 0.000 0.502 130 H N -3.673 115.446 119.070 0.081 0.000 2.883 130 H HA 0.748 5.305 4.556 0.001 0.000 0.277 130 H C 0.752 176.079 175.328 -0.003 0.000 1.451 130 H CA -0.146 55.920 56.048 0.030 0.000 1.157 130 H CB 0.433 30.198 29.762 0.006 0.000 1.851 130 H HN 0.690 nan 8.280 nan 0.000 0.566 131 G N -1.488 107.423 108.800 0.185 0.000 2.504 131 G HA2 0.579 4.540 3.960 0.002 0.000 0.257 131 G HA3 0.579 4.540 3.960 0.002 0.000 0.257 131 G C -0.066 174.577 174.900 -0.429 0.000 1.451 131 G CA -0.381 44.686 45.100 -0.055 0.000 1.059 131 G HN 1.158 nan 8.290 nan 0.000 0.550 132 G N -1.976 106.388 108.800 -0.728 0.000 2.342 132 G HA2 0.516 4.477 3.960 0.002 0.000 0.297 132 G HA3 0.516 4.477 3.960 0.002 0.000 0.297 132 G C -1.773 172.809 174.900 -0.530 0.000 1.313 132 G CA -0.865 43.505 45.100 -1.216 0.000 0.830 132 G HN 0.553 nan 8.290 nan 0.000 0.506 133 K N -0.016 120.246 120.400 -0.230 0.000 2.376 133 K HA 0.635 4.956 4.320 0.002 0.000 0.257 133 K C -0.872 175.847 176.600 0.199 0.000 0.939 133 K CA -0.532 55.761 56.287 0.011 0.000 0.809 133 K CB 2.545 35.032 32.500 -0.022 0.000 1.121 133 K HN 0.343 nan 8.250 nan 0.000 0.425 134 I N 4.720 125.399 120.570 0.182 0.000 2.378 134 I HA 0.406 4.577 4.170 0.002 0.000 0.291 134 I C -0.562 175.615 176.117 0.099 0.000 0.992 134 I CA -0.776 60.631 61.300 0.178 0.000 1.154 134 I CB 1.212 39.317 38.000 0.175 0.000 1.315 134 I HN 0.413 nan 8.210 nan 0.000 0.448 135 I N 6.313 126.940 120.570 0.094 0.000 2.447 135 I HA 0.356 4.527 4.170 0.002 0.000 0.287 135 I C -0.704 175.481 176.117 0.113 0.000 1.023 135 I CA -0.663 60.704 61.300 0.112 0.000 1.083 135 I CB 1.505 39.583 38.000 0.131 0.000 1.245 135 I HN 0.499 nan 8.210 nan 0.000 0.434 136 N N 4.458 123.177 118.700 0.031 0.000 2.405 136 N HA 0.553 5.294 4.740 0.002 0.000 0.299 136 N C -0.476 174.788 175.510 -0.409 0.000 1.075 136 N CA -0.577 52.412 53.050 -0.102 0.000 0.884 136 N CB 2.389 40.803 38.487 -0.121 0.000 1.194 136 N HN 0.636 nan 8.380 nan 0.000 0.491 137 A N 0.834 123.342 122.820 -0.519 0.000 2.350 137 A HA 0.347 4.668 4.320 0.002 0.000 0.293 137 A C 0.523 177.787 177.584 -0.535 0.000 1.231 137 A CA -0.453 51.004 52.037 -0.968 0.000 0.883 137 A CB -0.305 18.422 19.000 -0.454 0.000 1.133 137 A HN 0.786 nan 8.150 nan 0.000 0.533 138 C N 1.989 120.973 119.300 -0.526 0.000 2.511 138 C HA 0.961 5.422 4.460 0.002 0.000 0.221 138 C C 0.715 175.591 174.990 -0.190 0.000 2.963 138 C CA 0.742 59.576 59.018 -0.306 0.000 1.934 138 C CB 1.381 28.964 27.740 -0.260 0.000 2.827 138 C HN 1.310 nan 8.230 nan 0.000 0.360 139 S N -1.479 114.156 115.700 -0.109 0.000 2.633 139 S HA 0.267 4.738 4.470 0.002 0.000 0.271 139 S C -0.317 174.318 174.600 0.058 0.000 1.112 139 S CA 0.353 58.560 58.200 0.012 0.000 0.828 139 S CB 0.724 63.965 63.200 0.068 0.000 1.086 139 S HN 0.790 nan 8.310 nan 0.000 0.461 140 Q N 1.888 121.746 119.800 0.097 0.000 2.291 140 Q HA 0.258 4.599 4.340 0.002 0.000 0.205 140 Q C 1.639 177.708 176.000 0.114 0.000 0.970 140 Q CA 1.982 57.850 55.803 0.109 0.000 0.876 140 Q CB -0.635 28.139 28.738 0.061 0.000 0.935 140 Q HN 0.847 nan 8.270 nan 0.000 0.455 141 A N 0.769 123.666 122.820 0.129 0.000 2.239 141 A HA 0.248 4.569 4.320 0.002 0.000 0.209 141 A C 1.985 179.618 177.584 0.082 0.000 1.171 141 A CA 0.754 52.896 52.037 0.175 0.000 0.768 141 A CB -0.668 18.501 19.000 0.282 0.000 0.790 141 A HN 0.510 nan 8.150 nan 0.000 0.478 142 G N -2.524 106.185 108.800 -0.153 0.000 3.088 142 G HA2 0.211 4.173 3.960 0.002 0.000 0.217 142 G HA3 0.211 4.173 3.960 0.002 0.000 0.217 142 G C 1.000 175.152 174.900 -1.247 0.000 1.159 142 G CA 0.430 45.201 45.100 -0.548 0.000 0.760 142 G HN 0.665 nan 8.290 nan 0.000 0.550 143 H N -1.635 117.043 119.070 -0.653 0.000 2.594 143 H HA 0.389 4.946 4.556 0.002 0.000 0.274 143 H C -0.138 175.082 175.328 -0.180 0.000 0.982 143 H CA 0.243 55.976 56.048 -0.524 0.000 1.228 143 H CB 1.458 31.091 29.762 -0.216 0.000 1.447 143 H HN 0.086 nan 8.280 nan 0.000 0.485 144 V N 1.091 121.116 119.914 0.186 0.000 2.569 144 V HA 0.399 4.520 4.120 0.002 0.000 0.301 144 V C 0.279 176.601 176.094 0.380 0.000 1.044 144 V CA -1.006 61.488 62.300 0.323 0.000 0.874 144 V CB 1.539 33.458 31.823 0.160 0.000 1.002 144 V HN 0.445 nan 8.190 nan 0.000 0.424 145 G N 3.477 112.500 108.800 0.373 0.000 2.272 145 G HA2 0.078 4.039 3.960 0.002 0.000 0.247 145 G HA3 0.078 4.039 3.960 0.002 0.000 0.247 145 G C -0.081 174.925 174.900 0.178 0.000 1.272 145 G CA 0.009 45.243 45.100 0.222 0.000 0.921 145 G HN 0.739 nan 8.290 nan 0.000 0.495 146 N N 2.688 121.520 118.700 0.221 0.000 2.509 146 N HA 0.265 5.006 4.740 0.002 0.000 0.287 146 N C -2.518 173.113 175.510 0.202 0.000 1.121 146 N CA -1.241 51.950 53.050 0.235 0.000 0.977 146 N CB 1.657 40.390 38.487 0.411 0.000 1.167 146 N HN 0.231 nan 8.380 nan 0.000 0.476 147 P HA 0.044 nan 4.420 nan 0.000 0.268 147 P C -0.308 177.123 177.300 0.219 0.000 1.205 147 P CA 0.348 63.514 63.100 0.109 0.000 0.771 147 P CB 0.486 32.183 31.700 -0.005 0.000 0.858 148 E N 0.324 120.621 120.200 0.161 0.000 3.799 148 E HA -0.210 4.141 4.350 0.002 0.000 0.320 148 E C -0.061 176.640 176.600 0.168 0.000 0.760 148 E CA 1.027 57.524 56.400 0.162 0.000 1.153 148 E CB -1.825 27.992 29.700 0.196 0.000 1.589 148 E HN 0.474 nan 8.360 nan 0.000 0.448 149 L N -0.442 120.906 121.223 0.209 0.000 3.096 149 L HA 0.450 4.791 4.340 0.002 0.000 0.272 149 L C 1.686 178.684 176.870 0.213 0.000 1.311 149 L CA 0.296 55.276 54.840 0.234 0.000 0.943 149 L CB 0.558 42.820 42.059 0.339 0.000 1.348 149 L HN 0.100 nan 8.230 nan 0.000 0.562 150 A N 0.171 123.077 122.820 0.143 0.000 1.865 150 A HA -0.134 4.187 4.320 0.002 0.000 0.217 150 A C 2.105 179.764 177.584 0.124 0.000 1.191 150 A CA 2.055 54.153 52.037 0.102 0.000 0.623 150 A CB -0.339 18.698 19.000 0.062 0.000 0.826 150 A HN 0.248 nan 8.150 nan 0.000 0.444 151 V N -1.485 118.522 119.914 0.154 0.000 2.307 151 V HA -0.257 3.864 4.120 0.002 0.000 0.245 151 V C 2.380 178.622 176.094 0.248 0.000 1.045 151 V CA 2.096 64.526 62.300 0.217 0.000 1.024 151 V CB -1.090 30.849 31.823 0.193 0.000 0.651 151 V HN 0.691 nan 8.190 nan 0.000 0.449 152 Y N 1.448 121.811 120.300 0.106 0.000 2.145 152 Y HA -0.234 4.317 4.550 0.002 0.000 0.286 152 Y C 2.780 178.727 175.900 0.077 0.000 1.145 152 Y CA 1.826 59.968 58.100 0.069 0.000 1.148 152 Y CB -0.496 38.003 38.460 0.065 0.000 0.981 152 Y HN 0.190 nan 8.280 nan 0.000 0.507 153 S N -0.077 115.663 115.700 0.066 0.000 2.353 153 S HA -0.255 4.216 4.470 0.002 0.000 0.222 153 S C 2.241 176.884 174.600 0.070 0.000 1.035 153 S CA 1.866 60.096 58.200 0.049 0.000 1.025 153 S CB -0.884 62.427 63.200 0.185 0.000 0.902 153 S HN 0.732 nan 8.310 nan 0.000 0.440 154 S N 2.188 117.909 115.700 0.036 0.000 2.399 154 S HA -0.144 4.327 4.470 0.002 0.000 0.231 154 S C 2.037 176.617 174.600 -0.033 0.000 1.022 154 S CA 1.441 59.657 58.200 0.027 0.000 0.983 154 S CB -0.809 62.445 63.200 0.090 0.000 0.803 154 S HN 0.641 nan 8.310 nan 0.000 0.480 155 S N 2.012 117.568 115.700 -0.241 0.000 2.383 155 S HA 0.002 4.474 4.470 0.002 0.000 0.227 155 S C 1.830 176.178 174.600 -0.421 0.000 1.026 155 S CA 0.599 58.413 58.200 -0.643 0.000 0.981 155 S CB -0.363 62.416 63.200 -0.703 0.000 0.818 155 S HN 0.332 nan 8.310 nan 0.000 0.472 156 K N 0.430 120.609 120.400 -0.369 0.000 2.228 156 K HA 0.211 4.532 4.320 0.002 0.000 0.202 156 K C 1.572 178.038 176.600 -0.222 0.000 1.051 156 K CA 0.565 56.647 56.287 -0.343 0.000 0.960 156 K CB -0.723 31.508 32.500 -0.449 0.000 0.743 156 K HN 0.468 nan 8.250 nan 0.000 0.458 157 F N 1.492 121.288 119.950 -0.257 0.000 2.146 157 F HA -0.152 4.377 4.527 0.002 0.000 0.298 157 F C 2.383 178.071 175.800 -0.187 0.000 1.096 157 F CA 1.290 59.171 58.000 -0.198 0.000 1.275 157 F CB -0.580 38.343 39.000 -0.128 0.000 1.008 157 F HN 0.000 nan 8.300 nan 0.000 0.480 158 A N -0.377 122.444 122.820 0.001 0.000 1.908 158 A HA -0.148 4.173 4.320 0.002 0.000 0.218 158 A C 2.365 179.870 177.584 -0.132 0.000 1.181 158 A CA 1.894 53.890 52.037 -0.069 0.000 0.627 158 A CB -1.257 17.664 19.000 -0.131 0.000 0.818 158 A HN 0.180 nan 8.150 nan 0.000 0.445 159 V N -0.163 119.634 119.914 -0.195 0.000 2.343 159 V HA -0.265 3.857 4.120 0.002 0.000 0.247 159 V C 2.654 178.639 176.094 -0.181 0.000 1.051 159 V CA 2.378 64.557 62.300 -0.202 0.000 1.036 159 V CB -0.755 30.924 31.823 -0.239 0.000 0.654 159 V HN 0.674 nan 8.190 nan 0.000 0.451 160 R N 0.057 120.428 120.500 -0.215 0.000 2.092 160 R HA -0.099 4.242 4.340 0.002 0.000 0.231 160 R C 2.326 178.538 176.300 -0.147 0.000 1.119 160 R CA 1.532 57.498 56.100 -0.224 0.000 0.970 160 R CB -0.670 29.406 30.300 -0.374 0.000 0.864 160 R HN 0.539 nan 8.270 nan 0.000 0.440 161 G N 0.838 109.572 108.800 -0.110 0.000 2.421 161 G HA2 -0.235 3.726 3.960 0.002 0.000 0.216 161 G HA3 -0.235 3.726 3.960 0.002 0.000 0.216 161 G C 1.401 176.267 174.900 -0.058 0.000 1.171 161 G CA 0.665 45.728 45.100 -0.062 0.000 0.775 161 G HN 0.232 nan 8.290 nan 0.000 0.543 162 L N 0.464 121.644 121.223 -0.072 0.000 2.046 162 L HA -0.109 4.232 4.340 0.002 0.000 0.208 162 L C 3.213 180.050 176.870 -0.054 0.000 1.077 162 L CA 1.593 56.394 54.840 -0.064 0.000 0.747 162 L CB -0.841 41.164 42.059 -0.091 0.000 0.896 162 L HN 0.181 nan 8.230 nan 0.000 0.432 163 T N -0.911 113.601 114.554 -0.070 0.000 2.684 163 T HA -0.256 4.095 4.350 0.002 0.000 0.267 163 T C 1.902 176.580 174.700 -0.037 0.000 1.036 163 T CA 1.456 63.523 62.100 -0.054 0.000 1.148 163 T CB -0.179 68.644 68.868 -0.075 0.000 0.863 163 T HN 0.398 nan 8.240 nan 0.000 0.436 164 Q N 0.137 119.911 119.800 -0.044 0.000 2.046 164 Q HA -0.068 4.273 4.340 0.002 0.000 0.200 164 Q C 2.721 178.710 176.000 -0.018 0.000 0.975 164 Q CA 1.482 57.267 55.803 -0.031 0.000 0.836 164 Q CB -0.346 28.371 28.738 -0.035 0.000 0.896 164 Q HN 0.412 nan 8.270 nan 0.000 0.428 165 T N 0.961 115.505 114.554 -0.017 0.000 2.746 165 T HA -0.147 4.204 4.350 0.002 0.000 0.267 165 T C 1.889 176.590 174.700 0.002 0.000 1.039 165 T CA 1.203 63.300 62.100 -0.006 0.000 1.142 165 T CB -0.279 68.587 68.868 -0.004 0.000 0.866 165 T HN 0.387 nan 8.240 nan 0.000 0.444 166 A N 1.427 124.247 122.820 0.001 0.000 1.933 166 A HA 0.127 4.449 4.320 0.002 0.000 0.218 166 A C 2.643 180.238 177.584 0.020 0.000 1.175 166 A CA 1.847 53.894 52.037 0.016 0.000 0.628 166 A CB -1.089 17.921 19.000 0.016 0.000 0.814 166 A HN 0.505 nan 8.150 nan 0.000 0.444 167 A N 0.030 122.854 122.820 0.007 0.000 1.908 167 A HA -0.202 4.119 4.320 0.002 0.000 0.218 167 A C 2.263 179.848 177.584 0.002 0.000 1.181 167 A CA 1.679 53.718 52.037 0.003 0.000 0.627 167 A CB -0.447 18.547 19.000 -0.011 0.000 0.818 167 A HN 0.598 nan 8.150 nan 0.000 0.445 168 R N -0.641 119.859 120.500 0.000 0.000 2.073 168 R HA -0.056 4.285 4.340 0.002 0.000 0.229 168 R C 1.516 177.823 176.300 0.012 0.000 1.120 168 R CA 1.322 57.423 56.100 0.002 0.000 0.967 168 R CB -0.400 29.900 30.300 -0.000 0.000 0.862 168 R HN 0.399 nan 8.270 nan 0.000 0.436 169 D N 0.721 121.132 120.400 0.018 0.000 2.183 169 D HA -0.057 4.584 4.640 0.002 0.000 0.203 169 D C 1.655 177.977 176.300 0.036 0.000 0.969 169 D CA 1.015 55.032 54.000 0.027 0.000 0.842 169 D CB 0.111 40.929 40.800 0.030 0.000 0.957 169 D HN 0.166 nan 8.370 nan 0.000 0.484 170 L N 0.006 121.254 121.223 0.042 0.000 2.592 170 L HA 0.266 4.607 4.340 0.002 0.000 0.227 170 L C 2.210 179.109 176.870 0.049 0.000 1.127 170 L CA -0.010 54.865 54.840 0.059 0.000 0.884 170 L CB -0.116 41.992 42.059 0.082 0.000 1.065 170 L HN -0.084 nan 8.230 nan 0.000 0.457 171 A N 1.884 124.722 122.820 0.031 0.000 1.917 171 A HA -0.151 4.170 4.320 0.002 0.000 0.219 171 A C 0.105 177.705 177.584 0.027 0.000 1.182 171 A CA 1.832 53.881 52.037 0.020 0.000 0.633 171 A CB -1.761 17.243 19.000 0.006 0.000 0.819 171 A HN 0.320 nan 8.150 nan 0.000 0.448 172 P HA -0.062 nan 4.420 nan 0.000 0.228 172 P C 0.869 178.193 177.300 0.040 0.000 1.151 172 P CA 0.774 63.894 63.100 0.033 0.000 0.770 172 P CB -0.121 31.598 31.700 0.032 0.000 0.786 173 L N -1.425 119.828 121.223 0.050 0.000 2.592 173 L HA 0.305 4.646 4.340 0.002 0.000 0.227 173 L C 1.360 178.263 176.870 0.054 0.000 1.127 173 L CA 0.481 55.360 54.840 0.065 0.000 0.884 173 L CB -0.779 41.337 42.059 0.095 0.000 1.065 173 L HN 0.053 nan 8.230 nan 0.000 0.457 174 G N 1.214 110.034 108.800 0.033 0.000 2.176 174 G HA2 -0.279 3.682 3.960 0.002 0.000 0.252 174 G HA3 -0.279 3.682 3.960 0.002 0.000 0.252 174 G C 0.033 174.919 174.900 -0.022 0.000 1.024 174 G CA -0.016 45.089 45.100 0.009 0.000 0.755 174 G HN 0.317 nan 8.290 nan 0.000 0.507 175 I N 1.293 121.868 120.570 0.007 0.000 2.441 175 I HA 0.538 4.709 4.170 0.002 0.000 0.295 175 I C 0.772 176.898 176.117 0.015 0.000 0.994 175 I CA -0.428 60.876 61.300 0.007 0.000 1.144 175 I CB 2.036 40.111 38.000 0.126 0.000 1.314 175 I HN 0.248 nan 8.210 nan 0.000 0.445 176 T N 2.678 117.232 114.554 0.000 0.000 2.918 176 T HA 0.768 5.119 4.350 0.002 0.000 0.286 176 T C -0.587 174.131 174.700 0.031 0.000 1.026 176 T CA -0.753 61.347 62.100 0.001 0.000 1.031 176 T CB 2.008 70.861 68.868 -0.025 0.000 1.046 176 T HN 0.234 nan 8.240 nan 0.000 0.479 177 V N 3.032 122.959 119.914 0.022 0.000 2.524 177 V HA 0.551 4.672 4.120 0.002 0.000 0.297 177 V C -0.849 175.254 176.094 0.016 0.000 1.035 177 V CA -0.878 61.441 62.300 0.032 0.000 0.867 177 V CB 1.329 33.171 31.823 0.031 0.000 1.004 177 V HN 0.949 nan 8.190 nan 0.000 0.426 178 N N 2.103 120.819 118.700 0.027 0.000 2.629 178 N HA 0.811 5.552 4.740 0.002 0.000 0.279 178 N C -0.246 175.288 175.510 0.040 0.000 1.344 178 N CA -0.326 52.743 53.050 0.032 0.000 0.789 178 N CB 2.874 41.390 38.487 0.049 0.000 1.508 178 N HN 0.818 nan 8.380 nan 0.000 0.516 179 G N -0.555 108.270 108.800 0.042 0.000 2.642 179 G HA2 0.625 4.586 3.960 0.002 0.000 0.293 179 G HA3 0.625 4.586 3.960 0.002 0.000 0.293 179 G C -1.863 173.099 174.900 0.104 0.000 1.341 179 G CA -0.538 44.566 45.100 0.006 0.000 0.916 179 G HN 0.497 nan 8.290 nan 0.000 0.474 180 Y N -2.007 118.303 120.300 0.016 0.000 2.393 180 Y HA 0.660 5.211 4.550 0.002 0.000 0.341 180 Y C -0.503 175.416 175.900 0.031 0.000 0.988 180 Y CA -1.770 56.348 58.100 0.029 0.000 1.078 180 Y CB 1.512 39.987 38.460 0.024 0.000 1.203 180 Y HN 0.411 nan 8.280 nan 0.000 0.453 181 C N 5.256 124.643 119.300 0.146 0.000 2.362 181 C HA 0.484 4.945 4.460 0.002 0.000 0.309 181 C C -2.405 172.652 174.990 0.111 0.000 1.110 181 C CA -1.524 57.544 59.018 0.083 0.000 1.485 181 C CB -0.154 27.656 27.740 0.117 0.000 1.949 181 C HN 0.631 nan 8.230 nan 0.000 0.419 182 P HA 0.352 nan 4.420 nan 0.000 0.274 182 P C 0.511 177.841 177.300 0.051 0.000 1.256 182 P CA 0.296 63.456 63.100 0.101 0.000 0.795 182 P CB 0.891 32.669 31.700 0.130 0.000 1.038 183 G N 0.278 109.078 108.800 -0.000 0.000 2.992 183 G HA2 0.298 4.260 3.960 0.002 0.000 0.201 183 G HA3 0.298 4.260 3.960 0.002 0.000 0.201 183 G C -0.533 174.273 174.900 -0.157 0.000 2.057 183 G CA 0.031 45.102 45.100 -0.049 0.000 0.800 183 G HN 0.373 nan 8.290 nan 0.000 0.700 184 I N 1.937 122.338 120.570 -0.281 0.000 2.354 184 I HA 0.432 4.603 4.170 0.002 0.000 0.286 184 I C -0.522 175.367 176.117 -0.381 0.000 1.007 184 I CA -0.746 60.196 61.300 -0.596 0.000 1.167 184 I CB 0.820 38.312 38.000 -0.847 0.000 1.320 184 I HN -0.109 nan 8.210 nan 0.000 0.458 185 V N 6.278 126.041 119.914 -0.251 0.000 2.581 185 V HA 0.357 4.478 4.120 0.002 0.000 0.303 185 V C 0.517 176.608 176.094 -0.005 0.000 1.041 185 V CA -1.148 61.100 62.300 -0.087 0.000 0.907 185 V CB 2.000 33.821 31.823 -0.005 0.000 0.994 185 V HN 0.542 nan 8.190 nan 0.000 0.442 186 K N 3.569 123.976 120.400 0.011 0.000 2.083 186 K HA 0.336 4.657 4.320 0.002 0.000 0.246 186 K C 0.246 176.889 176.600 0.072 0.000 1.160 186 K CA 0.018 56.342 56.287 0.062 0.000 1.060 186 K CB -0.077 32.446 32.500 0.038 0.000 1.417 186 K HN 0.984 nan 8.250 nan 0.000 0.329 187 T N -1.816 112.801 114.554 0.106 0.000 2.841 187 T HA 0.314 4.665 4.350 0.002 0.000 0.296 187 T C -2.351 172.396 174.700 0.078 0.000 1.166 187 T CA -1.898 60.250 62.100 0.080 0.000 1.007 187 T CB 1.737 70.650 68.868 0.075 0.000 1.253 187 T HN -0.080 nan 8.240 nan 0.000 0.511 188 P HA -0.032 nan 4.420 nan 0.000 0.219 188 P C 1.754 179.049 177.300 -0.009 0.000 1.146 188 P CA 0.823 63.932 63.100 0.015 0.000 0.808 188 P CB -0.022 31.686 31.700 0.012 0.000 0.779 189 M N -1.795 117.812 119.600 0.012 0.000 2.067 189 M HA -0.176 4.305 4.480 0.002 0.000 0.260 189 M C 2.089 178.352 176.300 -0.063 0.000 1.069 189 M CA 1.916 57.201 55.300 -0.025 0.000 1.117 189 M CB -0.689 31.914 32.600 0.005 0.000 1.334 189 M HN 0.043 nan 8.290 nan 0.000 0.407 190 W N 1.108 122.340 121.300 -0.115 0.000 2.388 190 W HA -0.134 4.527 4.660 0.002 0.000 0.294 190 W C 2.051 178.498 176.519 -0.120 0.000 1.212 190 W CA 1.586 58.843 57.345 -0.146 0.000 1.271 190 W CB -0.332 29.054 29.460 -0.125 0.000 1.126 190 W HN 0.446 nan 8.180 nan 0.000 0.535 191 A N 0.771 123.494 122.820 -0.161 0.000 1.917 191 A HA -0.306 4.015 4.320 0.002 0.000 0.219 191 A C 1.749 179.157 177.584 -0.293 0.000 1.182 191 A CA 2.340 54.264 52.037 -0.188 0.000 0.633 191 A CB -0.971 17.999 19.000 -0.049 0.000 0.819 191 A HN 0.364 nan 8.150 nan 0.000 0.448 192 E N 0.221 120.261 120.200 -0.265 0.000 2.106 192 E HA -0.086 4.265 4.350 0.002 0.000 0.192 192 E C 1.690 178.075 176.600 -0.358 0.000 0.984 192 E CA 1.213 57.467 56.400 -0.244 0.000 0.806 192 E CB -0.390 29.207 29.700 -0.171 0.000 0.750 192 E HN 0.648 nan 8.360 nan 0.000 0.458 193 I N 0.731 120.958 120.570 -0.572 0.000 2.252 193 I HA -0.219 3.952 4.170 0.002 0.000 0.245 193 I C 2.120 177.791 176.117 -0.743 0.000 1.102 193 I CA 1.452 62.321 61.300 -0.719 0.000 1.385 193 I CB -0.368 36.965 38.000 -1.112 0.000 1.064 193 I HN 0.180 nan 8.210 nan 0.000 0.414 194 D N 1.098 120.929 120.400 -0.949 0.000 2.123 194 D HA -0.234 4.407 4.640 0.002 0.000 0.196 194 D C 2.263 178.414 176.300 -0.249 0.000 0.992 194 D CA 1.397 55.063 54.000 -0.557 0.000 0.833 194 D CB -0.093 40.446 40.800 -0.434 0.000 0.954 194 D HN 0.128 nan 8.370 nan 0.000 0.455 195 R N -0.150 120.208 120.500 -0.236 0.000 2.070 195 R HA -0.140 4.201 4.340 0.002 0.000 0.233 195 R C 2.459 178.699 176.300 -0.099 0.000 1.137 195 R CA 1.567 57.592 56.100 -0.126 0.000 0.945 195 R CB -0.095 30.135 30.300 -0.116 0.000 0.845 195 R HN 0.304 nan 8.270 nan 0.000 0.430 196 Q N -0.342 119.375 119.800 -0.137 0.000 2.050 196 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 196 Q C 2.195 178.167 176.000 -0.047 0.000 0.980 196 Q CA 1.830 57.577 55.803 -0.093 0.000 0.840 196 Q CB -0.040 28.629 28.738 -0.115 0.000 0.898 196 Q HN 0.210 nan 8.270 nan 0.000 0.424 197 V N 0.541 120.422 119.914 -0.054 0.000 2.427 197 V HA -0.231 3.890 4.120 0.002 0.000 0.248 197 V C 2.179 178.364 176.094 0.152 0.000 1.051 197 V CA 1.861 64.195 62.300 0.057 0.000 1.048 197 V CB -0.425 31.443 31.823 0.076 0.000 0.666 197 V HN 0.289 nan 8.190 nan 0.000 0.456 198 S N -0.588 115.194 115.700 0.136 0.000 2.355 198 S HA -0.234 4.237 4.470 0.002 0.000 0.222 198 S C 2.006 176.625 174.600 0.030 0.000 1.031 198 S CA 1.673 59.977 58.200 0.173 0.000 0.993 198 S CB -0.268 63.014 63.200 0.137 0.000 0.859 198 S HN 0.729 nan 8.310 nan 0.000 0.453 199 E N 1.247 121.451 120.200 0.006 0.000 2.077 199 E HA -0.146 4.206 4.350 0.002 0.000 0.193 199 E C 2.082 178.670 176.600 -0.019 0.000 0.989 199 E CA 1.015 57.405 56.400 -0.017 0.000 0.800 199 E CB -0.230 29.456 29.700 -0.022 0.000 0.746 199 E HN 0.478 nan 8.360 nan 0.000 0.452 200 A N 0.698 123.517 122.820 -0.002 0.000 2.015 200 A HA 0.002 4.323 4.320 0.002 0.000 0.219 200 A C 2.163 179.742 177.584 -0.008 0.000 1.163 200 A CA 1.472 53.510 52.037 0.002 0.000 0.646 200 A CB -0.328 18.685 19.000 0.022 0.000 0.806 200 A HN 0.359 nan 8.150 nan 0.000 0.448 201 A N -1.699 121.108 122.820 -0.023 0.000 2.275 201 A HA 0.439 4.760 4.320 0.002 0.000 0.212 201 A C 1.621 179.098 177.584 -0.178 0.000 1.201 201 A CA 1.003 52.981 52.037 -0.099 0.000 0.843 201 A CB -0.855 18.053 19.000 -0.153 0.000 0.873 201 A HN 1.827 nan 8.150 nan 0.000 0.492 202 G N -0.533 108.191 108.800 -0.127 0.000 2.246 202 G HA2 -0.235 3.726 3.960 0.002 0.000 0.273 202 G HA3 -0.235 3.726 3.960 0.002 0.000 0.273 202 G C -0.059 174.741 174.900 -0.166 0.000 1.055 202 G CA 0.844 45.873 45.100 -0.118 0.000 0.851 202 G HN 0.508 nan 8.290 nan 0.000 0.500 203 K N -0.312 119.959 120.400 -0.214 0.000 2.340 203 K HA 0.716 5.037 4.320 0.002 0.000 0.244 203 K C -2.309 174.249 176.600 -0.070 0.000 0.973 203 K CA -2.122 54.031 56.287 -0.223 0.000 0.828 203 K CB 1.454 33.615 32.500 -0.565 0.000 1.226 203 K HN 0.004 nan 8.250 nan 0.000 0.437 204 P HA 0.064 nan 4.420 nan 0.000 0.272 204 P C -0.765 176.576 177.300 0.069 0.000 1.230 204 P CA -0.677 62.437 63.100 0.024 0.000 0.788 204 P CB 0.403 32.121 31.700 0.029 0.000 0.949 205 L N 1.620 122.873 121.223 0.051 0.000 2.543 205 L HA 0.242 4.583 4.340 0.002 0.000 0.285 205 L C 1.401 178.325 176.870 0.089 0.000 1.236 205 L CA 2.256 57.130 54.840 0.056 0.000 0.871 205 L CB -0.983 41.091 42.059 0.026 0.000 1.121 205 L HN 0.785 nan 8.230 nan 0.000 0.501 206 G N 2.849 111.713 108.800 0.107 0.000 2.218 206 G HA2 -0.379 3.582 3.960 0.002 0.000 0.216 206 G HA3 -0.379 3.582 3.960 0.002 0.000 0.216 206 G C 0.695 175.695 174.900 0.166 0.000 0.994 206 G CA 0.498 45.674 45.100 0.128 0.000 0.637 206 G HN 0.838 nan 8.290 nan 0.000 0.505 207 Y N 1.836 122.179 120.300 0.072 0.000 2.145 207 Y HA 0.137 4.688 4.550 0.002 0.000 0.286 207 Y C 2.536 178.523 175.900 0.145 0.000 1.145 207 Y CA 2.835 60.987 58.100 0.086 0.000 1.148 207 Y CB -0.622 37.873 38.460 0.058 0.000 0.981 207 Y HN 0.234 nan 8.280 nan 0.000 0.507 208 G N -0.989 107.843 108.800 0.053 0.000 2.421 208 G HA2 -0.247 3.714 3.960 0.002 0.000 0.216 208 G HA3 -0.247 3.714 3.960 0.002 0.000 0.216 208 G C 1.646 176.735 174.900 0.316 0.000 1.171 208 G CA 1.471 46.621 45.100 0.083 0.000 0.775 208 G HN 0.433 nan 8.290 nan 0.000 0.543 209 T N 1.823 116.583 114.554 0.342 0.000 2.684 209 T HA -0.038 4.313 4.350 0.002 0.000 0.267 209 T C 2.818 177.660 174.700 0.236 0.000 1.036 209 T CA 1.643 64.021 62.100 0.464 0.000 1.148 209 T CB -0.461 68.654 68.868 0.411 0.000 0.863 209 T HN 0.382 nan 8.240 nan 0.000 0.436 210 A N 1.835 124.728 122.820 0.121 0.000 1.892 210 A HA -0.182 4.139 4.320 0.002 0.000 0.218 210 A C 2.339 179.925 177.584 0.003 0.000 1.188 210 A CA 1.500 53.563 52.037 0.044 0.000 0.631 210 A CB -0.444 18.570 19.000 0.023 0.000 0.822 210 A HN 0.347 nan 8.150 nan 0.000 0.447 211 E N -0.761 119.403 120.200 -0.060 0.000 2.047 211 E HA -0.138 4.213 4.350 0.002 0.000 0.191 211 E C 1.752 178.316 176.600 -0.060 0.000 0.987 211 E CA 1.060 57.389 56.400 -0.119 0.000 0.799 211 E CB -0.492 29.047 29.700 -0.269 0.000 0.752 211 E HN 0.691 nan 8.360 nan 0.000 0.449 212 F N 1.034 120.971 119.950 -0.021 0.000 2.206 212 F HA -0.020 4.509 4.527 0.002 0.000 0.298 212 F C 2.393 178.136 175.800 -0.096 0.000 1.090 212 F CA 0.895 58.876 58.000 -0.031 0.000 1.323 212 F CB -0.579 38.420 39.000 -0.001 0.000 1.028 212 F HN -0.023 nan 8.300 nan 0.000 0.492 213 A N -0.085 122.787 122.820 0.087 0.000 2.070 213 A HA -0.183 4.138 4.320 0.002 0.000 0.220 213 A C 2.122 179.693 177.584 -0.021 0.000 1.159 213 A CA 1.212 53.248 52.037 -0.003 0.000 0.656 213 A CB -0.650 18.349 19.000 -0.001 0.000 0.800 213 A HN 0.334 nan 8.150 nan 0.000 0.453 214 K N -0.598 119.785 120.400 -0.029 0.000 2.360 214 K HA -0.067 4.254 4.320 0.002 0.000 0.201 214 K C 1.578 178.142 176.600 -0.060 0.000 1.046 214 K CA 0.893 57.153 56.287 -0.045 0.000 0.945 214 K CB -0.070 32.395 32.500 -0.057 0.000 0.750 214 K HN 0.366 nan 8.250 nan 0.000 0.464 215 R N 0.451 120.908 120.500 -0.072 0.000 2.334 215 R HA 0.199 4.540 4.340 0.002 0.000 0.216 215 R C 0.185 176.434 176.300 -0.086 0.000 0.905 215 R CA 0.010 56.054 56.100 -0.093 0.000 1.064 215 R CB 0.336 30.568 30.300 -0.112 0.000 1.046 215 R HN 0.117 nan 8.270 nan 0.000 0.508 216 I N 1.492 122.027 120.570 -0.059 0.000 2.347 216 I HA -0.009 4.162 4.170 0.002 0.000 0.294 216 I C 1.311 177.414 176.117 -0.024 0.000 1.090 216 I CA 0.021 61.294 61.300 -0.045 0.000 1.314 216 I CB 1.530 39.502 38.000 -0.047 0.000 1.423 216 I HN -0.009 nan 8.210 nan 0.000 0.503 217 T N 5.862 120.413 114.554 -0.004 0.000 2.720 217 T HA -0.141 4.210 4.350 0.002 0.000 0.268 217 T C 1.656 176.375 174.700 0.032 0.000 1.037 217 T CA 1.465 63.586 62.100 0.036 0.000 1.144 217 T CB -0.095 68.854 68.868 0.135 0.000 0.864 217 T HN 0.507 nan 8.240 nan 0.000 0.444 218 L N 0.578 121.817 121.223 0.026 0.000 2.622 218 L HA 0.164 4.505 4.340 0.002 0.000 0.233 218 L C 1.825 178.696 176.870 0.001 0.000 1.156 218 L CA 0.317 55.165 54.840 0.013 0.000 0.866 218 L CB -0.898 41.167 42.059 0.009 0.000 0.980 218 L HN 0.483 nan 8.230 nan 0.000 0.448 219 G N 1.952 110.750 108.800 -0.004 0.000 2.249 219 G HA2 -0.307 3.654 3.960 0.002 0.000 0.273 219 G HA3 -0.307 3.654 3.960 0.002 0.000 0.273 219 G C 0.200 175.093 174.900 -0.012 0.000 1.036 219 G CA 0.720 45.815 45.100 -0.008 0.000 0.824 219 G HN 0.648 nan 8.290 nan 0.000 0.504 220 R N -2.365 118.123 120.500 -0.020 0.000 2.664 220 R HA 0.674 5.015 4.340 0.002 0.000 0.260 220 R C -0.764 175.510 176.300 -0.043 0.000 1.062 220 R CA -1.302 54.784 56.100 -0.023 0.000 0.902 220 R CB 0.590 30.881 30.300 -0.015 0.000 1.258 220 R HN 0.125 nan 8.270 nan 0.000 0.465 221 L N 1.144 122.335 121.223 -0.052 0.000 2.476 221 L HA 0.312 4.654 4.340 0.002 0.000 0.264 221 L C 0.460 177.290 176.870 -0.066 0.000 1.224 221 L CA 0.640 55.426 54.840 -0.090 0.000 0.821 221 L CB 1.420 43.420 42.059 -0.098 0.000 1.101 221 L HN 0.797 nan 8.230 nan 0.000 0.488 222 S N 0.621 116.271 115.700 -0.082 0.000 2.610 222 S HA 0.338 4.809 4.470 0.002 0.000 0.273 222 S C -0.405 174.176 174.600 -0.032 0.000 1.274 222 S CA -0.766 57.405 58.200 -0.050 0.000 1.023 222 S CB 0.446 63.617 63.200 -0.049 0.000 0.962 222 S HN 0.497 nan 8.310 nan 0.000 0.523 223 E N 2.807 122.997 120.200 -0.017 0.000 2.222 223 E HA 0.303 4.654 4.350 0.002 0.000 0.272 223 E C -1.834 174.764 176.600 -0.004 0.000 0.982 223 E CA -2.281 54.115 56.400 -0.007 0.000 0.842 223 E CB 0.972 30.668 29.700 -0.005 0.000 1.144 223 E HN 0.338 nan 8.360 nan 0.000 0.397 224 P HA -0.148 nan 4.420 nan 0.000 0.218 224 P C 0.611 177.903 177.300 -0.014 0.000 1.148 224 P CA 1.269 64.371 63.100 0.003 0.000 0.822 224 P CB 0.421 32.127 31.700 0.009 0.000 0.784 225 E N -0.737 119.455 120.200 -0.014 0.000 2.153 225 E HA -0.158 4.193 4.350 0.002 0.000 0.194 225 E C 1.669 178.253 176.600 -0.026 0.000 0.988 225 E CA 0.981 57.369 56.400 -0.021 0.000 0.811 225 E CB -0.833 28.859 29.700 -0.013 0.000 0.746 225 E HN 0.317 nan 8.360 nan 0.000 0.466 226 D N -0.263 120.125 120.400 -0.020 0.000 2.117 226 D HA -0.113 4.528 4.640 0.002 0.000 0.197 226 D C 1.910 178.194 176.300 -0.027 0.000 0.987 226 D CA 0.953 54.941 54.000 -0.020 0.000 0.829 226 D CB -0.011 40.780 40.800 -0.015 0.000 0.961 226 D HN 0.085 nan 8.370 nan 0.000 0.460 227 V N 1.633 121.529 119.914 -0.031 0.000 2.379 227 V HA -0.169 3.952 4.120 0.002 0.000 0.245 227 V C 2.614 178.624 176.094 -0.140 0.000 1.044 227 V CA 1.573 63.841 62.300 -0.054 0.000 1.036 227 V CB -0.782 31.030 31.823 -0.018 0.000 0.664 227 V HN 0.144 nan 8.190 nan 0.000 0.453 228 A N 0.244 122.990 122.820 -0.123 0.000 1.978 228 A HA -0.154 4.167 4.320 0.002 0.000 0.220 228 A C 2.409 179.930 177.584 -0.105 0.000 1.170 228 A CA 2.113 54.065 52.037 -0.143 0.000 0.636 228 A CB -0.717 18.228 19.000 -0.093 0.000 0.810 228 A HN 0.580 nan 8.150 nan 0.000 0.448 229 A N -1.291 121.491 122.820 -0.062 0.000 1.933 229 A HA -0.192 4.129 4.320 0.002 0.000 0.218 229 A C 2.384 179.961 177.584 -0.012 0.000 1.175 229 A CA 1.668 53.688 52.037 -0.029 0.000 0.628 229 A CB -1.285 17.703 19.000 -0.020 0.000 0.814 229 A HN 0.803 nan 8.150 nan 0.000 0.444 230 C N -1.103 118.180 119.300 -0.029 0.000 2.466 230 C HA 0.020 4.481 4.460 0.002 0.000 0.278 230 C C 2.634 177.632 174.990 0.013 0.000 1.288 230 C CA 1.154 60.180 59.018 0.014 0.000 1.722 230 C CB -1.261 26.487 27.740 0.013 0.000 2.017 230 C HN 0.394 nan 8.230 nan 0.000 0.488 231 V N 0.766 120.599 119.914 -0.135 0.000 2.490 231 V HA -0.152 3.969 4.120 0.002 0.000 0.250 231 V C 2.792 178.823 176.094 -0.105 0.000 1.061 231 V CA 2.267 64.446 62.300 -0.201 0.000 1.064 231 V CB -0.995 30.570 31.823 -0.429 0.000 0.670 231 V HN 0.725 nan 8.190 nan 0.000 0.461 232 S N -0.735 114.930 115.700 -0.058 0.000 2.370 232 S HA -0.278 4.193 4.470 0.002 0.000 0.226 232 S C 2.018 176.646 174.600 0.047 0.000 1.033 232 S CA 2.031 60.225 58.200 -0.011 0.000 1.011 232 S CB -0.439 62.774 63.200 0.022 0.000 0.852 232 S HN 0.704 nan 8.310 nan 0.000 0.457 233 Y N 1.929 122.215 120.300 -0.024 0.000 2.145 233 Y HA -0.002 4.549 4.550 0.002 0.000 0.286 233 Y C 1.865 177.768 175.900 0.005 0.000 1.145 233 Y CA 1.721 59.820 58.100 -0.002 0.000 1.148 233 Y CB -0.521 37.937 38.460 -0.004 0.000 0.981 233 Y HN 0.264 nan 8.280 nan 0.000 0.507 234 L N -0.230 120.933 121.223 -0.100 0.000 2.275 234 L HA -0.133 4.208 4.340 0.002 0.000 0.215 234 L C 2.418 179.197 176.870 -0.152 0.000 1.119 234 L CA 0.981 55.723 54.840 -0.162 0.000 0.790 234 L CB -0.660 41.402 42.059 0.005 0.000 0.919 234 L HN 0.376 nan 8.230 nan 0.000 0.443 235 A N -0.871 121.876 122.820 -0.122 0.000 2.220 235 A HA 0.094 4.415 4.320 0.002 0.000 0.211 235 A C 1.317 178.937 177.584 0.060 0.000 1.176 235 A CA 0.352 52.339 52.037 -0.082 0.000 0.834 235 A CB -0.042 18.808 19.000 -0.250 0.000 0.868 235 A HN 0.386 nan 8.150 nan 0.000 0.488 236 S N -0.390 115.298 115.700 -0.021 0.000 2.672 236 S HA 0.414 4.885 4.470 0.002 0.000 0.276 236 S C -1.602 172.945 174.600 -0.089 0.000 1.207 236 S CA -0.972 57.228 58.200 -0.000 0.000 1.002 236 S CB 1.147 64.349 63.200 0.002 0.000 0.998 236 S HN 0.106 nan 8.310 nan 0.000 0.542 237 P HA -0.025 nan 4.420 nan 0.000 0.225 237 P C 0.228 177.482 177.300 -0.076 0.000 1.148 237 P CA 0.835 63.893 63.100 -0.070 0.000 0.779 237 P CB -0.112 31.555 31.700 -0.055 0.000 0.780 238 D N 0.048 120.395 120.400 -0.088 0.000 2.378 238 D HA -0.055 4.586 4.640 0.002 0.000 0.222 238 D C 1.528 177.739 176.300 -0.149 0.000 0.980 238 D CA 1.063 55.046 54.000 -0.028 0.000 0.907 238 D CB -0.144 40.735 40.800 0.131 0.000 0.899 238 D HN 0.331 nan 8.370 nan 0.000 0.527 239 S N -0.795 114.671 115.700 -0.390 0.000 2.593 239 S HA 0.062 4.533 4.470 0.002 0.000 0.236 239 S C 1.076 175.600 174.600 -0.127 0.000 0.991 239 S CA -0.498 57.454 58.200 -0.413 0.000 0.963 239 S CB 0.566 63.316 63.200 -0.750 0.000 0.865 239 S HN -0.178 nan 8.310 nan 0.000 0.488 240 D N 1.414 121.779 120.400 -0.058 0.000 2.190 240 D HA -0.114 4.527 4.640 0.002 0.000 0.200 240 D C 0.693 177.051 176.300 0.097 0.000 0.992 240 D CA 1.160 55.163 54.000 0.005 0.000 0.854 240 D CB -0.237 40.572 40.800 0.014 0.000 0.936 240 D HN 0.589 nan 8.370 nan 0.000 0.462 241 Y N -0.031 120.255 120.300 -0.023 0.000 2.532 241 Y HA 0.323 4.874 4.550 0.002 0.000 0.283 241 Y C 0.098 176.007 175.900 0.014 0.000 1.181 241 Y CA -0.322 57.778 58.100 -0.001 0.000 1.256 241 Y CB 0.017 38.483 38.460 0.010 0.000 1.112 241 Y HN -0.184 nan 8.280 nan 0.000 0.521 242 M N 0.830 120.423 119.600 -0.010 0.000 2.311 242 M HA 0.447 4.928 4.480 0.002 0.000 0.325 242 M C -1.211 175.055 176.300 -0.056 0.000 1.061 242 M CA -0.113 55.168 55.300 -0.031 0.000 0.957 242 M CB 1.485 34.124 32.600 0.065 0.000 1.646 242 M HN 0.073 nan 8.290 nan 0.000 0.434 243 T N 2.259 116.770 114.554 -0.072 0.000 2.932 243 T HA 0.598 4.949 4.350 0.002 0.000 0.318 243 T C 0.254 174.931 174.700 -0.038 0.000 1.265 243 T CA 0.638 62.707 62.100 -0.051 0.000 1.036 243 T CB 1.439 70.267 68.868 -0.067 0.000 1.209 243 T HN 1.104 nan 8.240 nan 0.000 0.484 244 G N 2.515 111.303 108.800 -0.020 0.000 2.162 244 G HA2 -0.177 3.784 3.960 0.002 0.000 0.260 244 G HA3 -0.177 3.784 3.960 0.002 0.000 0.260 244 G C -0.111 174.784 174.900 -0.009 0.000 0.976 244 G CA 0.275 45.364 45.100 -0.019 0.000 0.655 244 G HN 0.728 nan 8.290 nan 0.000 0.533 245 Q N 0.159 119.964 119.800 0.009 0.000 2.245 245 Q HA 0.673 5.014 4.340 0.002 0.000 0.256 245 Q C -0.355 175.673 176.000 0.047 0.000 0.942 245 Q CA -0.314 55.509 55.803 0.033 0.000 0.896 245 Q CB 1.829 30.597 28.738 0.049 0.000 1.272 245 Q HN 0.181 nan 8.270 nan 0.000 0.442 246 S N 2.276 118.020 115.700 0.073 0.000 2.532 246 S HA 0.394 4.865 4.470 0.002 0.000 0.256 246 S C 0.106 174.799 174.600 0.156 0.000 1.298 246 S CA -0.581 57.675 58.200 0.093 0.000 1.166 246 S CB 0.171 63.389 63.200 0.030 0.000 1.022 246 S HN 0.351 nan 8.310 nan 0.000 0.480 247 L N 3.063 124.358 121.223 0.120 0.000 2.455 247 L HA 0.274 4.615 4.340 0.002 0.000 0.272 247 L C -0.145 176.768 176.870 0.070 0.000 1.174 247 L CA -0.234 54.657 54.840 0.086 0.000 0.869 247 L CB 0.140 42.260 42.059 0.101 0.000 1.130 247 L HN 0.416 nan 8.230 nan 0.000 0.474 248 L N 5.138 126.360 121.223 -0.002 0.000 2.295 248 L HA 0.231 4.572 4.340 0.002 0.000 0.288 248 L C 0.060 176.940 176.870 0.017 0.000 1.079 248 L CA -0.005 54.827 54.840 -0.014 0.000 0.830 248 L CB 0.986 42.991 42.059 -0.089 0.000 1.200 248 L HN 0.502 nan 8.230 nan 0.000 0.438 249 I N 3.356 123.954 120.570 0.045 0.000 2.886 249 I HA 0.192 4.363 4.170 0.002 0.000 0.311 249 I C 0.283 176.420 176.117 0.033 0.000 1.287 249 I CA -0.069 61.253 61.300 0.036 0.000 0.995 249 I CB 0.061 38.092 38.000 0.051 0.000 1.962 249 I HN 0.530 nan 8.210 nan 0.000 0.586 250 D N 1.848 122.264 120.400 0.025 0.000 2.479 250 D HA 0.268 4.909 4.640 0.002 0.000 0.218 250 D C 1.296 177.599 176.300 0.006 0.000 1.177 250 D CA 0.253 54.260 54.000 0.012 0.000 0.830 250 D CB 0.057 40.864 40.800 0.012 0.000 1.014 250 D HN 0.455 nan 8.370 nan 0.000 0.503 251 G N 0.230 109.040 108.800 0.018 0.000 2.155 251 G HA2 -0.062 3.899 3.960 0.002 0.000 0.257 251 G HA3 -0.062 3.899 3.960 0.002 0.000 0.257 251 G C 1.020 175.959 174.900 0.065 0.000 0.983 251 G CA 0.316 45.429 45.100 0.022 0.000 0.676 251 G HN 1.424 nan 8.290 nan 0.000 0.528 252 G N -1.553 107.319 108.800 0.120 0.000 2.414 252 G HA2 -0.094 3.867 3.960 0.002 0.000 0.256 252 G HA3 -0.094 3.867 3.960 0.002 0.000 0.256 252 G C 0.792 175.701 174.900 0.014 0.000 1.128 252 G CA 0.966 46.232 45.100 0.276 0.000 0.944 252 G HN 0.822 nan 8.290 nan 0.000 0.500 253 M N -1.273 118.300 119.600 -0.046 0.000 2.412 253 M HA 0.212 4.693 4.480 0.002 0.000 0.263 253 M C 0.931 177.092 176.300 -0.232 0.000 1.122 253 M CA 1.145 56.363 55.300 -0.136 0.000 1.179 253 M CB 0.493 33.058 32.600 -0.060 0.000 1.335 253 M HN 0.131 nan 8.290 nan 0.000 0.465 254 V N 0.472 120.305 119.914 -0.136 0.000 2.628 254 V HA 0.396 4.517 4.120 0.002 0.000 0.306 254 V C -1.024 175.102 176.094 0.053 0.000 1.045 254 V CA -0.697 61.525 62.300 -0.130 0.000 0.905 254 V CB 2.060 33.834 31.823 -0.080 0.000 0.997 254 V HN 0.134 nan 8.190 nan 0.000 0.436 255 F N 3.355 123.254 119.950 -0.085 0.000 2.444 255 F HA 0.551 5.079 4.527 0.002 0.000 0.342 255 F C 0.414 176.156 175.800 -0.097 0.000 1.121 255 F CA -0.689 57.260 58.000 -0.086 0.000 0.997 255 F CB 1.887 40.855 39.000 -0.054 0.000 1.130 255 F HN 0.497 nan 8.300 nan 0.000 0.454 256 N N 0.000 118.736 118.700 0.060 0.000 1.763 256 N HA 0.000 4.741 4.740 0.002 0.000 0.220 256 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 256 N CB 0.000 38.437 38.487 -0.084 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667