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_C 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 0.000 176.539 176.600 -0.101 0.000 0.988 2 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 2 K CB 0.000 32.413 32.500 -0.146 0.000 1.064 3 K N 1.048 121.340 120.400 -0.179 0.000 2.380 3 K HA 0.272 4.624 4.320 0.053 0.000 0.267 3 K C -0.214 176.457 176.600 0.118 0.000 0.990 3 K CA -0.416 55.803 56.287 -0.113 0.000 0.946 3 K CB 0.880 33.130 32.500 -0.417 0.000 0.937 3 K HN 0.439 nan 8.250 nan 0.000 0.491 4 V N 1.049 121.079 119.914 0.194 0.000 2.604 4 V HA 0.629 4.781 4.120 0.053 0.000 0.305 4 V C -0.363 175.734 176.094 0.005 0.000 1.043 4 V CA -0.943 61.453 62.300 0.160 0.000 0.888 4 V CB 1.703 33.600 31.823 0.123 0.000 0.995 4 V HN 0.878 nan 8.190 nan 0.000 0.429 5 A N 4.569 127.353 122.820 -0.060 0.000 2.475 5 A HA 0.922 5.274 4.320 0.053 0.000 0.301 5 A C -1.422 176.076 177.584 -0.144 0.000 1.059 5 A CA -0.562 51.302 52.037 -0.288 0.000 0.710 5 A CB 1.756 20.455 19.000 -0.502 0.000 1.288 5 A HN 0.916 nan 8.150 nan 0.000 0.408 6 L N 2.398 123.554 121.223 -0.112 0.000 2.341 6 L HA 0.806 5.178 4.340 0.053 0.000 0.278 6 L C -1.558 175.331 176.870 0.033 0.000 1.005 6 L CA -0.693 54.192 54.840 0.075 0.000 0.818 6 L CB 1.866 44.107 42.059 0.304 0.000 1.259 6 L HN 0.458 nan 8.230 nan 0.000 0.418 7 V N 3.057 122.991 119.914 0.033 0.000 2.444 7 V HA 0.417 4.569 4.120 0.053 0.000 0.294 7 V C 0.274 176.403 176.094 0.058 0.000 1.022 7 V CA -0.485 61.832 62.300 0.030 0.000 0.850 7 V CB 1.832 33.654 31.823 -0.001 0.000 0.992 7 V HN 0.872 nan 8.190 nan 0.000 0.426 8 T N 0.731 115.329 114.554 0.072 0.000 2.904 8 T HA 0.550 4.932 4.350 0.053 0.000 0.290 8 T C 1.121 175.869 174.700 0.079 0.000 1.018 8 T CA 0.357 62.504 62.100 0.079 0.000 1.075 8 T CB 1.397 70.313 68.868 0.081 0.000 0.986 8 T HN 1.931 nan 8.240 nan 0.000 0.523 9 G N 0.740 109.590 108.800 0.083 0.000 2.225 9 G HA2 -0.113 3.879 3.960 0.053 0.000 0.267 9 G HA3 -0.113 3.879 3.960 0.053 0.000 0.267 9 G C 0.760 175.702 174.900 0.069 0.000 1.024 9 G CA 0.079 45.227 45.100 0.081 0.000 0.784 9 G HN 1.555 nan 8.290 nan 0.000 0.507 10 A N -0.257 122.600 122.820 0.062 0.000 2.259 10 A HA 0.548 4.900 4.320 0.053 0.000 0.208 10 A C 2.333 179.944 177.584 0.044 0.000 1.201 10 A CA 1.611 53.676 52.037 0.047 0.000 0.824 10 A CB -0.238 18.785 19.000 0.039 0.000 0.838 10 A HN 1.426 nan 8.150 nan 0.000 0.485 11 G N -0.409 108.422 108.800 0.052 0.000 2.484 11 G HA2 0.208 4.200 3.960 0.053 0.000 0.218 11 G HA3 0.208 4.200 3.960 0.053 0.000 0.218 11 G C 0.593 175.518 174.900 0.041 0.000 1.130 11 G CA 0.890 46.018 45.100 0.047 0.000 0.784 11 G HN 0.784 nan 8.290 nan 0.000 0.543 12 Q N -3.269 116.557 119.800 0.043 0.000 2.782 12 Q HA 0.487 4.859 4.340 0.053 0.000 0.308 12 Q C 0.581 176.604 176.000 0.039 0.000 0.883 12 Q CA -0.397 55.428 55.803 0.038 0.000 0.755 12 Q CB 0.400 29.161 28.738 0.039 0.000 1.454 12 Q HN 0.783 nan 8.270 nan 0.000 0.452 13 G N 0.889 109.711 108.800 0.036 0.000 2.627 13 G HA2 -0.364 3.628 3.960 0.053 0.000 0.312 13 G HA3 -0.364 3.628 3.960 0.053 0.000 0.312 13 G C 0.749 175.671 174.900 0.036 0.000 1.299 13 G CA 0.737 45.860 45.100 0.039 0.000 0.989 13 G HN 0.791 nan 8.290 nan 0.000 0.547 14 I N 1.689 122.288 120.570 0.049 0.000 2.226 14 I HA -0.097 4.105 4.170 0.053 0.000 0.245 14 I C 3.120 179.254 176.117 0.029 0.000 1.100 14 I CA 1.823 63.149 61.300 0.043 0.000 1.374 14 I CB -0.834 37.221 38.000 0.091 0.000 1.057 14 I HN 0.629 nan 8.210 nan 0.000 0.413 15 G N 0.912 109.743 108.800 0.052 0.000 2.446 15 G HA2 -0.312 3.680 3.960 0.053 0.000 0.217 15 G HA3 -0.312 3.680 3.960 0.053 0.000 0.217 15 G C 1.710 176.622 174.900 0.020 0.000 1.168 15 G CA 0.996 46.122 45.100 0.044 0.000 0.771 15 G HN 0.336 nan 8.290 nan 0.000 0.551 16 K N 0.568 120.982 120.400 0.023 0.000 2.057 16 K HA 0.088 4.440 4.320 0.053 0.000 0.206 16 K C 2.784 179.386 176.600 0.003 0.000 1.050 16 K CA 1.241 57.538 56.287 0.016 0.000 0.935 16 K CB -0.334 32.179 32.500 0.021 0.000 0.715 16 K HN 0.195 nan 8.250 nan 0.000 0.439 17 A N 1.342 124.161 122.820 -0.001 0.000 1.933 17 A HA -0.135 4.217 4.320 0.053 0.000 0.218 17 A C 2.079 179.643 177.584 -0.033 0.000 1.175 17 A CA 1.456 53.486 52.037 -0.013 0.000 0.628 17 A CB -0.547 18.445 19.000 -0.014 0.000 0.814 17 A HN 0.363 nan 8.150 nan 0.000 0.444 18 I N -0.399 120.139 120.570 -0.053 0.000 2.179 18 I HA -0.272 3.930 4.170 0.053 0.000 0.242 18 I C 3.001 179.076 176.117 -0.070 0.000 1.088 18 I CA 0.997 62.242 61.300 -0.092 0.000 1.357 18 I CB -0.355 37.568 38.000 -0.129 0.000 1.051 18 I HN 0.365 nan 8.210 nan 0.000 0.409 19 A N 1.019 123.814 122.820 -0.042 0.000 1.883 19 A HA -0.192 4.160 4.320 0.053 0.000 0.217 19 A C 2.296 179.876 177.584 -0.007 0.000 1.186 19 A CA 1.542 53.563 52.037 -0.027 0.000 0.624 19 A CB -0.953 18.046 19.000 -0.003 0.000 0.822 19 A HN 0.389 nan 8.150 nan 0.000 0.444 20 L N -1.280 119.942 121.223 -0.001 0.000 2.083 20 L HA -0.179 4.193 4.340 0.053 0.000 0.209 20 L C 2.774 179.653 176.870 0.015 0.000 1.083 20 L CA 1.644 56.491 54.840 0.011 0.000 0.752 20 L CB -0.451 41.613 42.059 0.008 0.000 0.899 20 L HN 0.393 nan 8.230 nan 0.000 0.433 21 R N 0.635 121.135 120.500 0.001 0.000 2.075 21 R HA -0.131 4.241 4.340 0.053 0.000 0.232 21 R C 2.002 178.324 176.300 0.038 0.000 1.126 21 R CA 1.536 57.641 56.100 0.009 0.000 0.963 21 R CB -0.610 29.681 30.300 -0.016 0.000 0.858 21 R HN 0.107 nan 8.270 nan 0.000 0.435 22 L N -0.228 121.005 121.223 0.017 0.000 2.141 22 L HA -0.069 4.303 4.340 0.053 0.000 0.209 22 L C 2.306 179.297 176.870 0.202 0.000 1.094 22 L CA 1.132 56.015 54.840 0.072 0.000 0.763 22 L CB -0.666 41.300 42.059 -0.154 0.000 0.908 22 L HN 0.007 nan 8.230 nan 0.000 0.437 23 V N -0.460 119.524 119.914 0.118 0.000 2.358 23 V HA -0.305 3.847 4.120 0.053 0.000 0.246 23 V C 2.593 178.750 176.094 0.106 0.000 1.047 23 V CA 1.766 64.140 62.300 0.124 0.000 1.035 23 V CB -0.504 31.366 31.823 0.078 0.000 0.658 23 V HN 0.468 nan 8.190 nan 0.000 0.452 24 K N -0.079 120.368 120.400 0.079 0.000 2.097 24 K HA -0.217 4.135 4.320 0.053 0.000 0.206 24 K C 1.654 178.294 176.600 0.067 0.000 1.049 24 K CA 1.768 58.091 56.287 0.059 0.000 0.933 24 K CB -0.179 32.346 32.500 0.042 0.000 0.717 24 K HN 0.430 nan 8.250 nan 0.000 0.442 25 D N -0.979 119.487 120.400 0.109 0.000 2.350 25 D HA -0.028 4.644 4.640 0.053 0.000 0.216 25 D C 1.107 177.427 176.300 0.032 0.000 0.968 25 D CA 1.311 55.376 54.000 0.109 0.000 0.894 25 D CB 0.514 41.452 40.800 0.229 0.000 0.909 25 D HN 0.566 nan 8.370 nan 0.000 0.520 26 G N -0.569 108.262 108.800 0.051 0.000 2.192 26 G HA2 -0.214 3.778 3.960 0.053 0.000 0.193 26 G HA3 -0.214 3.778 3.960 0.053 0.000 0.193 26 G C 0.128 174.984 174.900 -0.073 0.000 0.999 26 G CA -0.596 44.476 45.100 -0.045 0.000 0.659 26 G HN 0.201 nan 8.290 nan 0.000 0.503 27 F N 1.779 121.727 119.950 -0.004 0.000 2.410 27 F HA 0.638 5.197 4.527 0.054 0.000 0.334 27 F C 1.009 176.822 175.800 0.021 0.000 1.134 27 F CA 0.217 58.211 58.000 -0.010 0.000 1.227 27 F CB 1.246 40.230 39.000 -0.026 0.000 1.194 27 F HN 0.264 nan 8.300 nan 0.000 0.571 28 A N 2.461 125.420 122.820 0.231 0.000 2.301 28 A HA 0.671 5.023 4.320 0.053 0.000 0.298 28 A C -0.903 176.785 177.584 0.172 0.000 1.185 28 A CA -0.519 51.626 52.037 0.179 0.000 0.830 28 A CB 0.459 19.526 19.000 0.112 0.000 1.112 28 A HN 0.534 nan 8.150 nan 0.000 0.508 29 V N 1.572 121.568 119.914 0.136 0.000 2.604 29 V HA 0.656 4.808 4.120 0.053 0.000 0.305 29 V C 0.414 176.556 176.094 0.080 0.000 1.043 29 V CA -0.461 61.889 62.300 0.083 0.000 0.888 29 V CB 1.720 33.571 31.823 0.048 0.000 0.995 29 V HN 1.154 nan 8.190 nan 0.000 0.429 30 A N 5.604 128.470 122.820 0.077 0.000 2.252 30 A HA 0.700 5.052 4.320 0.053 0.000 0.309 30 A C -0.351 177.274 177.584 0.068 0.000 1.285 30 A CA -0.409 51.681 52.037 0.089 0.000 0.900 30 A CB 0.036 19.114 19.000 0.130 0.000 1.157 30 A HN 0.619 nan 8.150 nan 0.000 0.536 31 I N 3.040 123.645 120.570 0.059 0.000 2.278 31 I HA 0.292 4.495 4.170 0.053 0.000 0.296 31 I C 0.763 176.914 176.117 0.056 0.000 1.121 31 I CA 0.034 61.365 61.300 0.050 0.000 1.267 31 I CB -0.077 37.948 38.000 0.042 0.000 1.447 31 I HN 0.635 nan 8.210 nan 0.000 0.509 32 A N 6.144 129.002 122.820 0.063 0.000 2.276 32 A HA 0.653 5.005 4.320 0.053 0.000 0.316 32 A C -0.268 177.362 177.584 0.077 0.000 1.229 32 A CA -0.365 51.713 52.037 0.070 0.000 0.851 32 A CB 1.018 20.065 19.000 0.078 0.000 1.165 32 A HN 0.688 nan 8.150 nan 0.000 0.513 33 D N 0.715 121.164 120.400 0.081 0.000 2.654 33 D HA 0.106 4.778 4.640 0.053 0.000 0.231 33 D C -0.192 176.186 176.300 0.130 0.000 1.239 33 D CA -0.361 53.703 54.000 0.108 0.000 0.790 33 D CB 1.126 41.980 40.800 0.090 0.000 1.480 33 D HN 0.396 nan 8.370 nan 0.000 0.442 34 Y N 2.825 123.149 120.300 0.040 0.000 2.242 34 Y HA 0.017 4.600 4.550 0.054 0.000 0.291 34 Y C 0.874 176.793 175.900 0.031 0.000 1.137 34 Y CA 1.303 59.425 58.100 0.038 0.000 1.181 34 Y CB 0.084 38.568 38.460 0.039 0.000 0.989 34 Y HN 0.372 nan 8.280 nan 0.000 0.527 35 N N 1.046 119.819 118.700 0.122 0.000 2.415 35 N HA -0.030 4.742 4.740 0.053 0.000 0.250 35 N C 0.417 175.926 175.510 -0.001 0.000 1.127 35 N CA 0.003 53.077 53.050 0.040 0.000 0.945 35 N CB 0.393 38.939 38.487 0.098 0.000 1.196 35 N HN 0.279 nan 8.380 nan 0.000 0.499 36 D N 3.424 123.793 120.400 -0.053 0.000 2.117 36 D HA -0.145 4.527 4.640 0.053 0.000 0.197 36 D C 1.842 178.136 176.300 -0.011 0.000 0.987 36 D CA 1.520 55.498 54.000 -0.035 0.000 0.829 36 D CB 0.175 40.940 40.800 -0.058 0.000 0.961 36 D HN 0.653 nan 8.370 nan 0.000 0.460 37 A N -0.353 122.462 122.820 -0.008 0.000 1.877 37 A HA -0.179 4.173 4.320 0.053 0.000 0.216 37 A C 2.414 180.005 177.584 0.012 0.000 1.186 37 A CA 2.865 54.903 52.037 0.002 0.000 0.620 37 A CB -1.415 17.588 19.000 0.004 0.000 0.822 37 A HN 0.462 nan 8.150 nan 0.000 0.443 38 T N -2.089 112.477 114.554 0.020 0.000 2.821 38 T HA 0.121 4.503 4.350 0.053 0.000 0.267 38 T C 1.963 176.679 174.700 0.026 0.000 1.046 38 T CA 1.567 63.682 62.100 0.026 0.000 1.139 38 T CB -0.597 68.292 68.868 0.035 0.000 0.871 38 T HN 0.571 nan 8.240 nan 0.000 0.454 39 A N 2.327 125.164 122.820 0.028 0.000 1.877 39 A HA -0.074 4.278 4.320 0.053 0.000 0.216 39 A C 2.442 180.040 177.584 0.024 0.000 1.186 39 A CA 1.721 53.776 52.037 0.030 0.000 0.620 39 A CB -0.635 18.384 19.000 0.031 0.000 0.822 39 A HN 0.568 nan 8.150 nan 0.000 0.443 40 K N -0.405 120.005 120.400 0.017 0.000 2.097 40 K HA -0.014 4.338 4.320 0.053 0.000 0.205 40 K C 2.287 178.895 176.600 0.014 0.000 1.050 40 K CA 0.992 57.287 56.287 0.015 0.000 0.938 40 K CB -0.290 32.216 32.500 0.009 0.000 0.718 40 K HN 0.453 nan 8.250 nan 0.000 0.442 41 A N 0.945 123.774 122.820 0.014 0.000 1.873 41 A HA -0.117 4.235 4.320 0.053 0.000 0.215 41 A C 2.352 179.944 177.584 0.014 0.000 1.186 41 A CA 1.366 53.411 52.037 0.013 0.000 0.616 41 A CB -0.639 18.369 19.000 0.013 0.000 0.823 41 A HN 0.061 nan 8.150 nan 0.000 0.442 42 V N -0.089 119.835 119.914 0.018 0.000 2.343 42 V HA -0.235 3.917 4.120 0.053 0.000 0.247 42 V C 3.047 179.152 176.094 0.018 0.000 1.051 42 V CA 1.910 64.221 62.300 0.019 0.000 1.036 42 V CB -1.240 30.596 31.823 0.023 0.000 0.654 42 V HN 0.615 nan 8.190 nan 0.000 0.451 43 A N -0.618 122.215 122.820 0.021 0.000 1.902 43 A HA -0.239 4.113 4.320 0.053 0.000 0.217 43 A C 2.570 180.162 177.584 0.014 0.000 1.181 43 A CA 2.236 54.287 52.037 0.023 0.000 0.623 43 A CB -0.849 18.168 19.000 0.028 0.000 0.818 43 A HN 0.482 nan 8.150 nan 0.000 0.443 44 S N -0.498 115.208 115.700 0.010 0.000 2.370 44 S HA -0.246 4.256 4.470 0.053 0.000 0.226 44 S C 2.069 176.668 174.600 -0.001 0.000 1.033 44 S CA 1.809 60.011 58.200 0.004 0.000 1.011 44 S CB -0.393 62.810 63.200 0.005 0.000 0.852 44 S HN 0.706 nan 8.310 nan 0.000 0.457 45 E N 0.264 120.466 120.200 0.003 0.000 2.085 45 E HA -0.159 4.223 4.350 0.053 0.000 0.194 45 E C 2.039 178.637 176.600 -0.004 0.000 0.994 45 E CA 1.607 58.007 56.400 0.001 0.000 0.801 45 E CB -0.326 29.377 29.700 0.005 0.000 0.743 45 E HN 0.678 nan 8.360 nan 0.000 0.453 46 I N 1.273 121.842 120.570 -0.000 0.000 2.252 46 I HA -0.262 3.940 4.170 0.053 0.000 0.245 46 I C 2.247 178.346 176.117 -0.030 0.000 1.102 46 I CA 0.863 62.161 61.300 -0.004 0.000 1.385 46 I CB -0.396 37.612 38.000 0.013 0.000 1.064 46 I HN 0.179 nan 8.210 nan 0.000 0.414 47 N N 0.678 119.358 118.700 -0.034 0.000 2.142 47 N HA -0.175 4.597 4.740 0.053 0.000 0.186 47 N C 1.838 177.308 175.510 -0.066 0.000 1.023 47 N CA 1.214 54.224 53.050 -0.067 0.000 0.852 47 N CB -0.288 38.174 38.487 -0.042 0.000 0.998 47 N HN 0.481 nan 8.380 nan 0.000 0.424 48 Q N 0.278 120.056 119.800 -0.037 0.000 2.226 48 Q HA 0.050 4.422 4.340 0.053 0.000 0.204 48 Q C 1.699 177.680 176.000 -0.032 0.000 0.975 48 Q CA 1.126 56.911 55.803 -0.030 0.000 0.866 48 Q CB -0.037 28.691 28.738 -0.016 0.000 0.915 48 Q HN 0.357 nan 8.270 nan 0.000 0.440 49 A N -0.138 122.663 122.820 -0.032 0.000 2.167 49 A HA 0.226 4.578 4.320 0.053 0.000 0.214 49 A C 1.518 179.079 177.584 -0.038 0.000 1.151 49 A CA 1.030 53.051 52.037 -0.026 0.000 0.735 49 A CB -0.029 18.962 19.000 -0.015 0.000 0.802 49 A HN 0.463 nan 8.150 nan 0.000 0.467 50 G N -2.740 106.018 108.800 -0.071 0.000 2.175 50 G HA2 0.069 4.061 3.960 0.053 0.000 0.182 50 G HA3 0.069 4.061 3.960 0.053 0.000 0.182 50 G C 0.630 175.439 174.900 -0.151 0.000 1.003 50 G CA 0.133 45.176 45.100 -0.096 0.000 0.666 50 G HN 1.229 nan 8.290 nan 0.000 0.506 51 G N -0.998 107.713 108.800 -0.149 0.000 2.583 51 G HA2 0.644 4.636 3.960 0.053 0.000 0.280 51 G HA3 0.644 4.636 3.960 0.053 0.000 0.280 51 G C -0.907 173.781 174.900 -0.355 0.000 1.376 51 G CA -0.731 44.294 45.100 -0.125 0.000 1.043 51 G HN 0.442 nan 8.290 nan 0.000 0.538 52 H N -1.233 117.858 119.070 0.036 0.000 2.744 52 H HA 0.698 5.285 4.556 0.053 0.000 0.339 52 H C 0.013 175.370 175.328 0.047 0.000 1.004 52 H CA 0.277 56.348 56.048 0.039 0.000 1.257 52 H CB 1.817 31.604 29.762 0.040 0.000 1.552 52 H HN 0.772 nan 8.280 nan 0.000 0.522 53 A N 2.026 124.919 122.820 0.121 0.000 2.610 53 A HA 0.781 5.133 4.320 0.053 0.000 0.291 53 A C -1.309 176.320 177.584 0.077 0.000 1.086 53 A CA -0.455 51.638 52.037 0.094 0.000 0.677 53 A CB 1.244 20.282 19.000 0.064 0.000 1.278 53 A HN 0.814 nan 8.150 nan 0.000 0.414 54 V N -2.448 117.509 119.914 0.071 0.000 2.932 54 V HA 0.935 5.087 4.120 0.053 0.000 0.307 54 V C -0.159 175.966 176.094 0.053 0.000 1.147 54 V CA -0.301 62.035 62.300 0.060 0.000 0.951 54 V CB 1.143 33.007 31.823 0.067 0.000 1.031 54 V HN 2.312 nan 8.190 nan 0.000 0.426 55 A N 3.462 126.307 122.820 0.041 0.000 2.301 55 A HA 0.917 5.269 4.320 0.053 0.000 0.312 55 A C -0.107 177.498 177.584 0.035 0.000 1.182 55 A CA -0.160 51.899 52.037 0.037 0.000 0.826 55 A CB 1.251 20.267 19.000 0.027 0.000 1.134 55 A HN 2.274 nan 8.150 nan 0.000 0.501 56 V N 0.333 120.270 119.914 0.038 0.000 2.577 56 V HA 0.582 4.734 4.120 0.053 0.000 0.303 56 V C -0.377 175.735 176.094 0.030 0.000 1.042 56 V CA -0.963 61.357 62.300 0.034 0.000 0.872 56 V CB 1.325 33.174 31.823 0.043 0.000 0.998 56 V HN 0.903 nan 8.190 nan 0.000 0.423 57 K N 3.280 123.688 120.400 0.014 0.000 2.312 57 K HA 0.732 5.084 4.320 0.053 0.000 0.287 57 K C -1.170 175.441 176.600 0.017 0.000 1.062 57 K CA -0.325 55.961 56.287 -0.001 0.000 0.934 57 K CB 1.535 34.013 32.500 -0.036 0.000 1.027 57 K HN 0.941 nan 8.250 nan 0.000 0.478 58 V N 3.587 123.530 119.914 0.048 0.000 2.924 58 V HA 0.217 4.369 4.120 0.053 0.000 0.300 58 V C -2.069 174.129 176.094 0.173 0.000 1.227 58 V CA -0.866 61.487 62.300 0.089 0.000 0.954 58 V CB 2.051 33.926 31.823 0.088 0.000 1.055 58 V HN 0.935 nan 8.190 nan 0.000 0.429 59 D N 4.514 125.041 120.400 0.211 0.000 2.412 59 D HA 0.269 4.941 4.640 0.053 0.000 0.224 59 D C 1.155 177.585 176.300 0.217 0.000 1.093 59 D CA 0.280 54.466 54.000 0.310 0.000 0.850 59 D CB 1.795 42.804 40.800 0.348 0.000 1.046 59 D HN 0.714 nan 8.370 nan 0.000 0.507 60 V N 2.382 122.411 119.914 0.192 0.000 2.828 60 V HA -0.184 3.968 4.120 0.053 0.000 0.260 60 V C 1.757 178.024 176.094 0.288 0.000 1.101 60 V CA 1.939 64.361 62.300 0.203 0.000 1.123 60 V CB -1.174 30.729 31.823 0.134 0.000 0.704 60 V HN 0.526 nan 8.190 nan 0.000 0.493 61 S N -0.041 115.802 115.700 0.239 0.000 2.481 61 S HA -0.057 4.445 4.470 0.053 0.000 0.231 61 S C 0.742 175.590 174.600 0.414 0.000 0.996 61 S CA 0.727 59.103 58.200 0.292 0.000 0.942 61 S CB -0.615 62.688 63.200 0.172 0.000 0.768 61 S HN 0.737 nan 8.310 nan 0.000 0.520 62 D N 1.012 121.577 120.400 0.276 0.000 2.359 62 D HA 0.327 4.999 4.640 0.053 0.000 0.230 62 D C 1.052 177.338 176.300 -0.024 0.000 1.118 62 D CA -0.610 53.460 54.000 0.117 0.000 0.844 62 D CB 0.941 41.788 40.800 0.079 0.000 1.059 62 D HN 0.087 nan 8.370 nan 0.000 0.493 63 R N 2.974 123.186 120.500 -0.479 0.000 2.096 63 R HA -0.174 4.198 4.340 0.053 0.000 0.240 63 R C 0.700 176.879 176.300 -0.201 0.000 1.139 63 R CA 1.750 57.367 56.100 -0.804 0.000 0.952 63 R CB 0.032 29.460 30.300 -1.452 0.000 0.854 63 R HN 0.579 nan 8.270 nan 0.000 0.436 64 D N 0.195 120.470 120.400 -0.208 0.000 2.178 64 D HA -0.172 4.500 4.640 0.053 0.000 0.201 64 D C 1.942 178.249 176.300 0.012 0.000 0.980 64 D CA 1.155 55.089 54.000 -0.109 0.000 0.842 64 D CB -0.147 40.571 40.800 -0.138 0.000 0.948 64 D HN 0.465 nan 8.370 nan 0.000 0.472 65 Q N 0.203 120.014 119.800 0.019 0.000 2.167 65 Q HA -0.066 4.306 4.340 0.053 0.000 0.202 65 Q C 2.390 178.438 176.000 0.079 0.000 0.970 65 Q CA 0.581 56.415 55.803 0.051 0.000 0.855 65 Q CB 0.261 29.038 28.738 0.064 0.000 0.911 65 Q HN 0.161 nan 8.270 nan 0.000 0.438 66 V N 0.017 119.999 119.914 0.114 0.000 2.323 66 V HA -0.215 3.938 4.120 0.053 0.000 0.244 66 V C 1.782 177.891 176.094 0.024 0.000 1.041 66 V CA 1.573 63.931 62.300 0.097 0.000 1.025 66 V CB -0.536 31.387 31.823 0.167 0.000 0.656 66 V HN 0.249 nan 8.190 nan 0.000 0.451 67 F N 0.880 120.789 119.950 -0.069 0.000 2.171 67 F HA -0.136 4.422 4.527 0.053 0.000 0.300 67 F C 2.420 178.155 175.800 -0.108 0.000 1.090 67 F CA 1.475 59.411 58.000 -0.108 0.000 1.293 67 F CB -0.765 38.164 39.000 -0.118 0.000 1.013 67 F HN 0.088 nan 8.300 nan 0.000 0.486 68 A N -0.264 122.622 122.820 0.109 0.000 1.898 68 A HA -0.043 4.309 4.320 0.053 0.000 0.216 68 A C 2.393 179.978 177.584 0.002 0.000 1.181 68 A CA 1.619 53.678 52.037 0.038 0.000 0.620 68 A CB -1.259 17.758 19.000 0.028 0.000 0.819 68 A HN 0.303 nan 8.150 nan 0.000 0.442 69 A N -0.549 122.272 122.820 0.002 0.000 1.877 69 A HA 0.008 4.360 4.320 0.053 0.000 0.216 69 A C 2.229 179.788 177.584 -0.043 0.000 1.186 69 A CA 1.762 53.799 52.037 -0.001 0.000 0.620 69 A CB -0.945 18.069 19.000 0.024 0.000 0.822 69 A HN 0.371 nan 8.150 nan 0.000 0.443 70 V N 0.277 120.108 119.914 -0.138 0.000 2.343 70 V HA -0.206 3.946 4.120 0.053 0.000 0.247 70 V C 2.583 178.479 176.094 -0.331 0.000 1.051 70 V CA 2.133 64.230 62.300 -0.339 0.000 1.036 70 V CB -0.686 30.771 31.823 -0.610 0.000 0.654 70 V HN 0.505 nan 8.190 nan 0.000 0.451 71 E N -0.218 119.855 120.200 -0.211 0.000 2.106 71 E HA -0.249 4.133 4.350 0.053 0.000 0.192 71 E C 2.188 178.753 176.600 -0.058 0.000 0.984 71 E CA 1.312 57.631 56.400 -0.134 0.000 0.806 71 E CB -0.251 29.410 29.700 -0.065 0.000 0.750 71 E HN 0.732 nan 8.360 nan 0.000 0.458 72 Q N 0.281 120.063 119.800 -0.030 0.000 2.119 72 Q HA -0.104 4.268 4.340 0.053 0.000 0.201 72 Q C 1.998 178.018 176.000 0.033 0.000 0.972 72 Q CA 1.445 57.251 55.803 0.006 0.000 0.847 72 Q CB -0.027 28.718 28.738 0.013 0.000 0.903 72 Q HN 0.196 nan 8.270 nan 0.000 0.433 73 A N 1.019 123.867 122.820 0.046 0.000 1.898 73 A HA -0.178 4.175 4.320 0.053 0.000 0.216 73 A C 2.098 179.777 177.584 0.158 0.000 1.181 73 A CA 1.371 53.481 52.037 0.122 0.000 0.620 73 A CB -0.565 18.557 19.000 0.203 0.000 0.819 73 A HN 0.405 nan 8.150 nan 0.000 0.442 74 R N -0.139 120.432 120.500 0.117 0.000 2.081 74 R HA -0.146 4.226 4.340 0.053 0.000 0.235 74 R C 2.289 178.649 176.300 0.099 0.000 1.131 74 R CA 1.917 58.104 56.100 0.145 0.000 0.960 74 R CB -0.219 30.095 30.300 0.024 0.000 0.856 74 R HN 0.553 nan 8.270 nan 0.000 0.436 75 K N -0.734 119.699 120.400 0.056 0.000 2.031 75 K HA -0.072 4.280 4.320 0.053 0.000 0.205 75 K C 1.727 178.361 176.600 0.055 0.000 1.049 75 K CA 1.842 58.157 56.287 0.047 0.000 0.939 75 K CB -0.011 32.505 32.500 0.027 0.000 0.717 75 K HN 0.128 nan 8.250 nan 0.000 0.438 76 T N 1.714 116.304 114.554 0.060 0.000 2.777 76 T HA -0.059 4.323 4.350 0.053 0.000 0.266 76 T C 1.640 176.384 174.700 0.074 0.000 1.040 76 T CA 1.136 63.273 62.100 0.062 0.000 1.141 76 T CB 0.002 68.907 68.868 0.062 0.000 0.868 76 T HN 0.177 nan 8.240 nan 0.000 0.444 77 L N 0.088 121.367 121.223 0.093 0.000 2.567 77 L HA 0.303 4.675 4.340 0.053 0.000 0.225 77 L C 1.683 178.601 176.870 0.079 0.000 1.119 77 L CA 0.237 55.133 54.840 0.094 0.000 0.871 77 L CB -0.255 41.877 42.059 0.122 0.000 1.036 77 L HN 0.475 nan 8.230 nan 0.000 0.459 78 G N 0.359 109.211 108.800 0.086 0.000 2.171 78 G HA2 -0.005 3.987 3.960 0.053 0.000 0.238 78 G HA3 -0.005 3.987 3.960 0.053 0.000 0.238 78 G C 0.325 175.290 174.900 0.107 0.000 1.039 78 G CA -0.032 45.114 45.100 0.077 0.000 0.759 78 G HN 0.756 nan 8.290 nan 0.000 0.501 79 G N -1.801 107.096 108.800 0.162 0.000 2.356 79 G HA2 0.583 4.575 3.960 0.053 0.000 0.300 79 G HA3 0.583 4.575 3.960 0.053 0.000 0.300 79 G C -1.436 173.676 174.900 0.354 0.000 1.331 79 G CA 0.000 45.238 45.100 0.230 0.000 0.905 79 G HN 1.542 nan 8.290 nan 0.000 0.587 80 F N 1.008 121.098 119.950 0.233 0.000 2.722 80 F HA 0.536 5.095 4.527 0.052 0.000 0.336 80 F C -0.353 175.746 175.800 0.499 0.000 1.216 80 F CA -0.777 57.383 58.000 0.267 0.000 1.065 80 F CB 1.913 41.001 39.000 0.145 0.000 1.325 80 F HN 0.433 nan 8.300 nan 0.000 0.524 81 D N 3.125 123.543 120.400 0.030 0.000 2.457 81 D HA 0.250 4.922 4.640 0.053 0.000 0.254 81 D C -0.595 175.749 176.300 0.074 0.000 1.097 81 D CA 0.665 54.760 54.000 0.159 0.000 0.870 81 D CB 1.907 42.762 40.800 0.093 0.000 1.253 81 D HN 0.135 nan 8.370 nan 0.000 0.500 82 V N 1.811 121.606 119.914 -0.199 0.000 2.808 82 V HA 0.428 4.580 4.120 0.053 0.000 0.308 82 V C -0.958 174.952 176.094 -0.306 0.000 1.099 82 V CA -0.848 61.359 62.300 -0.154 0.000 0.920 82 V CB 3.248 34.917 31.823 -0.257 0.000 1.014 82 V HN -0.014 nan 8.190 nan 0.000 0.425 83 I N 3.894 124.447 120.570 -0.029 0.000 2.545 83 I HA 0.692 4.894 4.170 0.053 0.000 0.292 83 I C -1.267 174.877 176.117 0.044 0.000 1.040 83 I CA -0.688 60.640 61.300 0.047 0.000 1.068 83 I CB 2.009 40.141 38.000 0.218 0.000 1.251 83 I HN 0.412 nan 8.210 nan 0.000 0.424 84 V N 7.016 126.952 119.914 0.037 0.000 2.304 84 V HA 0.347 4.499 4.120 0.053 0.000 0.278 84 V C -0.246 175.904 176.094 0.094 0.000 1.018 84 V CA -0.790 61.554 62.300 0.074 0.000 0.814 84 V CB 1.026 32.874 31.823 0.043 0.000 1.021 84 V HN 0.629 nan 8.190 nan 0.000 0.440 85 N N 3.901 122.650 118.700 0.082 0.000 2.739 85 N HA 0.063 4.835 4.740 0.053 0.000 0.266 85 N C 0.850 176.389 175.510 0.048 0.000 1.168 85 N CA 0.125 53.204 53.050 0.048 0.000 1.055 85 N CB 0.622 39.112 38.487 0.004 0.000 1.393 85 N HN 0.748 nan 8.380 nan 0.000 0.514 86 N N 1.166 119.922 118.700 0.094 0.000 2.432 86 N HA 0.035 4.807 4.740 0.053 0.000 0.174 86 N C 0.279 175.839 175.510 0.083 0.000 1.037 86 N CA -0.159 52.969 53.050 0.131 0.000 0.892 86 N CB 0.275 38.882 38.487 0.198 0.000 1.049 86 N HN 0.378 nan 8.380 nan 0.000 0.442 87 A N -0.241 122.620 122.820 0.068 0.000 2.565 87 A HA 0.501 4.853 4.320 0.053 0.000 0.237 87 A C 0.604 178.211 177.584 0.038 0.000 1.053 87 A CA 0.736 52.807 52.037 0.058 0.000 0.755 87 A CB -0.503 18.534 19.000 0.062 0.000 0.980 87 A HN 0.470 nan 8.150 nan 0.000 0.506 88 G N -0.476 108.350 108.800 0.044 0.000 2.547 88 G HA2 0.651 4.643 3.960 0.053 0.000 0.291 88 G HA3 0.651 4.643 3.960 0.053 0.000 0.291 88 G C -0.956 173.976 174.900 0.052 0.000 1.471 88 G CA 0.125 45.255 45.100 0.049 0.000 0.798 88 G HN 2.012 nan 8.290 nan 0.000 0.504 89 V N -2.893 117.062 119.914 0.069 0.000 2.914 89 V HA 0.968 5.120 4.120 0.053 0.000 0.314 89 V C 0.098 176.227 176.094 0.058 0.000 1.084 89 V CA -0.635 61.685 62.300 0.034 0.000 0.963 89 V CB 1.733 33.563 31.823 0.012 0.000 1.025 89 V HN 2.223 nan 8.190 nan 0.000 0.432 90 A N 3.443 126.204 122.820 -0.099 0.000 3.370 90 A HA 0.724 5.076 4.320 0.053 0.000 0.295 90 A C -2.465 174.978 177.584 -0.234 0.000 1.030 90 A CA -1.108 50.732 52.037 -0.328 0.000 0.883 90 A CB 0.202 18.646 19.000 -0.927 0.000 1.191 90 A HN 0.769 nan 8.150 nan 0.000 0.507 91 P HA 0.207 nan 4.420 nan 0.000 0.279 91 P C 0.193 177.464 177.300 -0.048 0.000 1.239 91 P CA 0.177 63.235 63.100 -0.070 0.000 0.789 91 P CB 1.570 33.258 31.700 -0.019 0.000 0.933 92 S N 1.557 117.212 115.700 -0.075 0.000 2.565 92 S HA 0.366 4.868 4.470 0.053 0.000 0.276 92 S C -0.009 174.596 174.600 0.008 0.000 1.326 92 S CA -0.110 58.069 58.200 -0.034 0.000 1.045 92 S CB -0.476 62.683 63.200 -0.068 0.000 0.918 92 S HN 0.603 nan 8.310 nan 0.000 0.505 93 T N 3.073 117.654 114.554 0.044 0.000 3.038 93 T HA 0.476 4.858 4.350 0.053 0.000 0.344 93 T C -3.083 171.644 174.700 0.044 0.000 1.054 93 T CA -1.735 60.391 62.100 0.043 0.000 1.092 93 T CB 0.994 69.898 68.868 0.059 0.000 1.031 93 T HN 0.318 nan 8.240 nan 0.000 0.482 94 P HA 0.199 nan 4.420 nan 0.000 0.263 94 P C 1.273 178.588 177.300 0.026 0.000 1.195 94 P CA -0.296 62.824 63.100 0.033 0.000 0.762 94 P CB 0.458 32.172 31.700 0.023 0.000 0.799 95 I N 3.059 123.645 120.570 0.027 0.000 2.185 95 I HA -0.305 3.897 4.170 0.053 0.000 0.246 95 I C 2.201 178.323 176.117 0.008 0.000 1.088 95 I CA 1.669 62.979 61.300 0.017 0.000 1.347 95 I CB -0.420 37.589 38.000 0.014 0.000 1.041 95 I HN 0.526 nan 8.210 nan 0.000 0.415 96 E N 0.386 120.591 120.200 0.008 0.000 2.347 96 E HA -0.120 4.262 4.350 0.053 0.000 0.196 96 E C 1.619 178.220 176.600 0.001 0.000 1.008 96 E CA 1.095 57.496 56.400 0.003 0.000 0.852 96 E CB -0.220 29.482 29.700 0.003 0.000 0.783 96 E HN 0.381 nan 8.360 nan 0.000 0.505 97 S N 0.566 116.268 115.700 0.004 0.000 2.540 97 S HA 0.261 4.763 4.470 0.053 0.000 0.218 97 S C 0.892 175.492 174.600 0.001 0.000 0.977 97 S CA -0.475 57.726 58.200 0.002 0.000 0.918 97 S CB 0.039 63.241 63.200 0.003 0.000 0.806 97 S HN 0.177 nan 8.310 nan 0.000 0.496 98 I N 3.642 124.213 120.570 0.001 0.000 2.683 98 I HA 0.036 4.238 4.170 0.053 0.000 0.286 98 I C 0.891 177.001 176.117 -0.012 0.000 1.175 98 I CA 0.216 61.514 61.300 -0.002 0.000 1.429 98 I CB 0.477 38.474 38.000 -0.004 0.000 1.371 98 I HN 0.166 nan 8.210 nan 0.000 0.569 99 T N 3.567 118.113 114.554 -0.013 0.000 2.930 99 T HA 0.428 4.810 4.350 0.053 0.000 0.290 99 T C -1.830 172.853 174.700 -0.028 0.000 1.052 99 T CA -1.851 60.238 62.100 -0.018 0.000 1.017 99 T CB 2.021 70.882 68.868 -0.011 0.000 1.137 99 T HN 0.332 nan 8.240 nan 0.000 0.511 100 P HA -0.036 nan 4.420 nan 0.000 0.220 100 P C 0.897 178.178 177.300 -0.031 0.000 1.148 100 P CA 1.036 64.110 63.100 -0.043 0.000 0.803 100 P CB 0.218 31.896 31.700 -0.036 0.000 0.782 101 E N 0.121 120.312 120.200 -0.016 0.000 2.077 101 E HA -0.109 4.273 4.350 0.053 0.000 0.193 101 E C 2.180 178.781 176.600 0.002 0.000 0.989 101 E CA 0.945 57.342 56.400 -0.005 0.000 0.800 101 E CB -1.009 28.690 29.700 -0.001 0.000 0.746 101 E HN 0.294 nan 8.360 nan 0.000 0.452 102 I N -0.109 120.462 120.570 0.001 0.000 2.252 102 I HA -0.231 3.971 4.170 0.053 0.000 0.245 102 I C 2.000 178.135 176.117 0.030 0.000 1.102 102 I CA 0.645 61.955 61.300 0.016 0.000 1.385 102 I CB -0.168 37.841 38.000 0.015 0.000 1.064 102 I HN 0.006 nan 8.210 nan 0.000 0.414 103 V N 0.721 120.628 119.914 -0.013 0.000 2.295 103 V HA -0.285 3.867 4.120 0.053 0.000 0.246 103 V C 2.086 178.173 176.094 -0.012 0.000 1.049 103 V CA 1.948 64.209 62.300 -0.065 0.000 1.024 103 V CB -0.677 31.017 31.823 -0.215 0.000 0.648 103 V HN 0.387 nan 8.190 nan 0.000 0.447 104 D N 0.009 120.402 120.400 -0.012 0.000 2.104 104 D HA -0.197 4.475 4.640 0.053 0.000 0.194 104 D C 2.139 178.485 176.300 0.076 0.000 0.994 104 D CA 1.588 55.606 54.000 0.031 0.000 0.830 104 D CB -0.248 40.562 40.800 0.018 0.000 0.959 104 D HN 0.441 nan 8.370 nan 0.000 0.452 105 K N 0.790 121.226 120.400 0.059 0.000 2.032 105 K HA -0.136 4.217 4.320 0.053 0.000 0.209 105 K C 2.008 178.656 176.600 0.079 0.000 1.048 105 K CA 1.145 57.464 56.287 0.053 0.000 0.927 105 K CB -0.030 32.488 32.500 0.031 0.000 0.712 105 K HN -0.050 nan 8.250 nan 0.000 0.441 106 V N 0.339 120.330 119.914 0.129 0.000 2.307 106 V HA -0.214 3.938 4.120 0.053 0.000 0.245 106 V C 2.085 178.271 176.094 0.154 0.000 1.045 106 V CA 1.583 63.977 62.300 0.157 0.000 1.024 106 V CB -0.647 31.312 31.823 0.228 0.000 0.651 106 V HN 0.295 nan 8.190 nan 0.000 0.449 107 Y N 0.916 121.212 120.300 -0.008 0.000 2.314 107 Y HA -0.071 4.508 4.550 0.048 0.000 0.293 107 Y C 2.511 178.384 175.900 -0.046 0.000 1.129 107 Y CA 0.900 58.981 58.100 -0.033 0.000 1.201 107 Y CB -0.585 37.855 38.460 -0.033 0.000 0.999 107 Y HN 0.299 nan 8.280 nan 0.000 0.541 108 N N -0.055 118.721 118.700 0.128 0.000 2.244 108 N HA -0.121 4.651 4.740 0.053 0.000 0.183 108 N C 1.758 177.284 175.510 0.028 0.000 1.016 108 N CA 1.349 54.446 53.050 0.078 0.000 0.866 108 N CB -0.188 38.358 38.487 0.097 0.000 0.980 108 N HN 0.361 nan 8.380 nan 0.000 0.430 109 I N 0.468 121.046 120.570 0.013 0.000 2.364 109 I HA -0.085 4.117 4.170 0.053 0.000 0.241 109 I C 1.393 177.474 176.117 -0.060 0.000 1.082 109 I CA 0.520 61.815 61.300 -0.009 0.000 1.401 109 I CB -0.148 37.849 38.000 -0.005 0.000 1.126 109 I HN -0.048 nan 8.210 nan 0.000 0.429 110 N N 0.559 119.210 118.700 -0.081 0.000 2.166 110 N HA -0.113 4.659 4.740 0.053 0.000 0.186 110 N C 1.647 177.021 175.510 -0.227 0.000 1.019 110 N CA 1.199 54.162 53.050 -0.145 0.000 0.856 110 N CB -0.247 38.135 38.487 -0.175 0.000 0.993 110 N HN 0.166 nan 8.380 nan 0.000 0.426 111 V N 0.496 120.251 119.914 -0.264 0.000 2.484 111 V HA 0.037 4.190 4.120 0.053 0.000 0.236 111 V C 1.947 177.833 176.094 -0.348 0.000 1.062 111 V CA 0.794 62.917 62.300 -0.295 0.000 1.081 111 V CB -0.299 31.347 31.823 -0.296 0.000 0.751 111 V HN 0.106 nan 8.190 nan 0.000 0.484 112 K N 0.858 121.033 120.400 -0.376 0.000 2.063 112 K HA -0.128 4.224 4.320 0.053 0.000 0.208 112 K C 2.178 178.176 176.600 -1.003 0.000 1.048 112 K CA 1.603 57.421 56.287 -0.783 0.000 0.928 112 K CB -0.714 31.503 32.500 -0.472 0.000 0.713 112 K HN 0.531 nan 8.250 nan 0.000 0.442 113 G N 0.969 109.509 108.800 -0.433 0.000 2.442 113 G HA2 -0.238 3.754 3.960 0.053 0.000 0.219 113 G HA3 -0.238 3.754 3.960 0.053 0.000 0.219 113 G C 1.550 176.341 174.900 -0.181 0.000 1.141 113 G CA 0.831 45.815 45.100 -0.193 0.000 0.763 113 G HN 0.119 nan 8.290 nan 0.000 0.554 114 V N 1.012 120.788 119.914 -0.230 0.000 2.427 114 V HA -0.093 4.059 4.120 0.053 0.000 0.248 114 V C 2.777 178.770 176.094 -0.169 0.000 1.051 114 V CA 1.329 63.532 62.300 -0.162 0.000 1.048 114 V CB -0.294 31.428 31.823 -0.169 0.000 0.666 114 V HN 0.405 nan 8.190 nan 0.000 0.456 115 I N -1.094 119.279 120.570 -0.328 0.000 2.179 115 I HA -0.281 3.922 4.170 0.053 0.000 0.242 115 I C 2.464 178.606 176.117 0.042 0.000 1.088 115 I CA 2.115 63.263 61.300 -0.254 0.000 1.357 115 I CB -0.403 37.277 38.000 -0.533 0.000 1.051 115 I HN 0.376 nan 8.210 nan 0.000 0.409 116 W N 0.776 122.097 121.300 0.034 0.000 2.358 116 W HA -0.114 4.581 4.660 0.059 0.000 0.303 116 W C 2.620 179.090 176.519 -0.082 0.000 1.208 116 W CA 0.349 57.726 57.345 0.053 0.000 1.274 116 W CB -0.830 28.682 29.460 0.086 0.000 1.138 116 W HN 0.142 nan 8.180 nan 0.000 0.515 117 G N 1.105 109.985 108.800 0.134 0.000 2.418 117 G HA2 -0.252 3.740 3.960 0.053 0.000 0.217 117 G HA3 -0.252 3.740 3.960 0.053 0.000 0.217 117 G C 1.349 176.218 174.900 -0.052 0.000 1.158 117 G CA 1.185 46.287 45.100 0.003 0.000 0.771 117 G HN 0.209 nan 8.290 nan 0.000 0.545 118 I N 0.298 120.864 120.570 -0.006 0.000 2.179 118 I HA -0.249 3.953 4.170 0.053 0.000 0.242 118 I C 3.083 179.180 176.117 -0.033 0.000 1.088 118 I CA 1.383 62.683 61.300 -0.000 0.000 1.357 118 I CB -0.328 37.686 38.000 0.023 0.000 1.051 118 I HN 0.254 nan 8.210 nan 0.000 0.409 119 Q N 0.562 120.370 119.800 0.013 0.000 2.050 119 Q HA -0.207 4.165 4.340 0.053 0.000 0.202 119 Q C 2.470 178.279 176.000 -0.319 0.000 0.980 119 Q CA 1.826 57.646 55.803 0.028 0.000 0.840 119 Q CB -0.349 28.587 28.738 0.330 0.000 0.898 119 Q HN 0.588 nan 8.270 nan 0.000 0.424 120 A N 1.143 123.475 122.820 -0.814 0.000 1.902 120 A HA -0.125 4.227 4.320 0.053 0.000 0.217 120 A C 2.302 179.443 177.584 -0.739 0.000 1.181 120 A CA 1.622 52.890 52.037 -1.282 0.000 0.623 120 A CB -0.758 17.522 19.000 -1.200 0.000 0.818 120 A HN 0.403 nan 8.150 nan 0.000 0.443 121 A N -0.593 121.900 122.820 -0.543 0.000 1.898 121 A HA 0.026 4.378 4.320 0.053 0.000 0.216 121 A C 2.218 179.327 177.584 -0.792 0.000 1.181 121 A CA 1.664 53.302 52.037 -0.666 0.000 0.620 121 A CB -0.942 17.840 19.000 -0.363 0.000 0.819 121 A HN 0.374 nan 8.150 nan 0.000 0.442 122 V N 0.154 119.873 119.914 -0.325 0.000 2.287 122 V HA -0.293 3.859 4.120 0.053 0.000 0.248 122 V C 2.446 178.497 176.094 -0.072 0.000 1.053 122 V CA 2.387 64.651 62.300 -0.060 0.000 1.027 122 V CB -0.758 31.089 31.823 0.040 0.000 0.646 122 V HN 0.632 nan 8.190 nan 0.000 0.447 123 E N -0.393 119.727 120.200 -0.133 0.000 2.150 123 E HA -0.134 4.248 4.350 0.053 0.000 0.193 123 E C 2.303 178.824 176.600 -0.131 0.000 0.985 123 E CA 1.080 57.441 56.400 -0.065 0.000 0.814 123 E CB -0.204 29.520 29.700 0.040 0.000 0.752 123 E HN 0.613 nan 8.360 nan 0.000 0.466 124 A N 0.696 123.327 122.820 -0.315 0.000 1.898 124 A HA -0.128 4.224 4.320 0.053 0.000 0.216 124 A C 1.902 179.449 177.584 -0.061 0.000 1.181 124 A CA 0.916 52.766 52.037 -0.311 0.000 0.620 124 A CB -0.825 17.731 19.000 -0.740 0.000 0.819 124 A HN 0.219 nan 8.150 nan 0.000 0.442 125 F N 0.337 120.292 119.950 0.009 0.000 2.126 125 F HA -0.208 4.350 4.527 0.052 0.000 0.299 125 F C 2.485 178.193 175.800 -0.153 0.000 1.096 125 F CA 1.320 59.285 58.000 -0.059 0.000 1.255 125 F CB -0.145 38.887 39.000 0.053 0.000 0.997 125 F HN 0.149 nan 8.300 nan 0.000 0.479 126 K N 0.741 121.209 120.400 0.115 0.000 2.057 126 K HA -0.184 4.168 4.320 0.053 0.000 0.207 126 K C 1.827 178.427 176.600 0.001 0.000 1.049 126 K CA 1.406 57.722 56.287 0.048 0.000 0.931 126 K CB -0.295 32.235 32.500 0.050 0.000 0.714 126 K HN 0.261 nan 8.250 nan 0.000 0.440 127 K N 0.710 121.104 120.400 -0.011 0.000 2.209 127 K HA -0.104 4.248 4.320 0.053 0.000 0.204 127 K C 1.732 178.316 176.600 -0.026 0.000 1.048 127 K CA 0.870 57.148 56.287 -0.016 0.000 0.940 127 K CB 0.130 32.617 32.500 -0.021 0.000 0.729 127 K HN 0.106 nan 8.250 nan 0.000 0.451 128 E N -0.423 119.731 120.200 -0.076 0.000 2.435 128 E HA -0.008 4.374 4.350 0.053 0.000 0.195 128 E C 0.931 177.440 176.600 -0.151 0.000 1.029 128 E CA 0.568 56.890 56.400 -0.130 0.000 0.865 128 E CB 0.504 30.035 29.700 -0.283 0.000 0.833 128 E HN 0.460 nan 8.360 nan 0.000 0.510 129 G N 2.306 111.032 108.800 -0.124 0.000 2.160 129 G HA2 -0.261 3.731 3.960 0.053 0.000 0.244 129 G HA3 -0.261 3.731 3.960 0.053 0.000 0.244 129 G C -0.008 174.915 174.900 0.039 0.000 1.022 129 G CA 1.043 46.129 45.100 -0.023 0.000 0.741 129 G HN 0.551 nan 8.290 nan 0.000 0.508 130 H N -3.519 115.596 119.070 0.076 0.000 2.928 130 H HA 0.777 5.365 4.556 0.053 0.000 0.285 130 H C 0.802 176.123 175.328 -0.011 0.000 1.438 130 H CA -0.134 55.928 56.048 0.024 0.000 1.176 130 H CB 0.501 30.262 29.762 -0.000 0.000 1.864 130 H HN 0.647 nan 8.280 nan 0.000 0.567 131 G N -1.494 107.410 108.800 0.173 0.000 2.546 131 G HA2 0.581 4.573 3.960 0.053 0.000 0.239 131 G HA3 0.581 4.573 3.960 0.053 0.000 0.239 131 G C -0.044 174.590 174.900 -0.444 0.000 1.476 131 G CA -0.407 44.653 45.100 -0.066 0.000 1.064 131 G HN 1.190 nan 8.290 nan 0.000 0.561 132 G N -2.022 106.354 108.800 -0.708 0.000 2.320 132 G HA2 0.491 4.483 3.960 0.053 0.000 0.296 132 G HA3 0.491 4.483 3.960 0.053 0.000 0.296 132 G C -1.787 172.791 174.900 -0.537 0.000 1.306 132 G CA -0.871 43.522 45.100 -1.179 0.000 0.836 132 G HN 0.552 nan 8.290 nan 0.000 0.517 133 K N -0.006 120.245 120.400 -0.248 0.000 2.376 133 K HA 0.639 4.991 4.320 0.053 0.000 0.257 133 K C -0.812 175.896 176.600 0.179 0.000 0.939 133 K CA -0.550 55.733 56.287 -0.006 0.000 0.809 133 K CB 2.513 34.990 32.500 -0.039 0.000 1.121 133 K HN 0.353 nan 8.250 nan 0.000 0.425 134 I N 4.716 125.384 120.570 0.164 0.000 2.378 134 I HA 0.404 4.606 4.170 0.053 0.000 0.291 134 I C -0.526 175.644 176.117 0.089 0.000 0.992 134 I CA -0.785 60.613 61.300 0.163 0.000 1.154 134 I CB 1.187 39.286 38.000 0.164 0.000 1.315 134 I HN 0.416 nan 8.210 nan 0.000 0.448 135 I N 6.334 126.955 120.570 0.085 0.000 2.447 135 I HA 0.348 4.550 4.170 0.053 0.000 0.287 135 I C -0.697 175.482 176.117 0.103 0.000 1.023 135 I CA -0.649 60.714 61.300 0.105 0.000 1.083 135 I CB 1.483 39.560 38.000 0.128 0.000 1.245 135 I HN 0.503 nan 8.210 nan 0.000 0.434 136 N N 4.453 123.162 118.700 0.015 0.000 2.405 136 N HA 0.550 5.322 4.740 0.053 0.000 0.299 136 N C -0.452 174.790 175.510 -0.447 0.000 1.075 136 N CA -0.576 52.400 53.050 -0.123 0.000 0.884 136 N CB 2.386 40.794 38.487 -0.132 0.000 1.194 136 N HN 0.630 nan 8.380 nan 0.000 0.491 137 A N 0.833 123.328 122.820 -0.542 0.000 2.350 137 A HA 0.341 4.693 4.320 0.053 0.000 0.293 137 A C 0.513 177.784 177.584 -0.521 0.000 1.231 137 A CA -0.436 51.038 52.037 -0.938 0.000 0.883 137 A CB -0.328 18.416 19.000 -0.426 0.000 1.133 137 A HN 0.782 nan 8.150 nan 0.000 0.533 138 C N 1.928 120.921 119.300 -0.512 0.000 3.036 138 C HA 0.962 5.454 4.460 0.053 0.000 0.227 138 C C 0.704 175.592 174.990 -0.170 0.000 2.998 138 C CA 0.750 59.591 59.018 -0.295 0.000 1.926 138 C CB 1.390 28.977 27.740 -0.255 0.000 3.074 138 C HN 1.302 nan 8.230 nan 0.000 0.408 139 S N -1.495 114.149 115.700 -0.094 0.000 2.622 139 S HA 0.255 4.757 4.470 0.053 0.000 0.275 139 S C -0.285 174.355 174.600 0.067 0.000 1.112 139 S CA 0.355 58.573 58.200 0.030 0.000 0.837 139 S CB 0.669 63.926 63.200 0.094 0.000 1.082 139 S HN 0.787 nan 8.310 nan 0.000 0.456 140 Q N 2.026 121.893 119.800 0.111 0.000 2.291 140 Q HA 0.212 4.584 4.340 0.053 0.000 0.206 140 Q C 1.685 177.759 176.000 0.123 0.000 0.976 140 Q CA 2.078 57.954 55.803 0.121 0.000 0.875 140 Q CB -0.653 28.130 28.738 0.075 0.000 0.927 140 Q HN 0.868 nan 8.270 nan 0.000 0.450 141 A N 0.774 123.679 122.820 0.142 0.000 2.209 141 A HA 0.217 4.569 4.320 0.053 0.000 0.212 141 A C 2.010 179.649 177.584 0.092 0.000 1.158 141 A CA 0.816 52.964 52.037 0.184 0.000 0.742 141 A CB -0.710 18.465 19.000 0.293 0.000 0.790 141 A HN 0.518 nan 8.150 nan 0.000 0.472 142 G N -2.580 106.138 108.800 -0.136 0.000 3.088 142 G HA2 0.212 4.204 3.960 0.053 0.000 0.217 142 G HA3 0.212 4.204 3.960 0.053 0.000 0.217 142 G C 1.001 175.184 174.900 -1.196 0.000 1.159 142 G CA 0.449 45.246 45.100 -0.506 0.000 0.760 142 G HN 0.671 nan 8.290 nan 0.000 0.550 143 H N -1.674 117.022 119.070 -0.624 0.000 2.594 143 H HA 0.385 4.972 4.556 0.050 0.000 0.274 143 H C -0.131 175.078 175.328 -0.198 0.000 0.982 143 H CA 0.222 55.951 56.048 -0.532 0.000 1.228 143 H CB 1.466 31.096 29.762 -0.220 0.000 1.447 143 H HN 0.089 nan 8.280 nan 0.000 0.485 144 V N 1.081 121.103 119.914 0.181 0.000 2.569 144 V HA 0.403 4.555 4.120 0.053 0.000 0.301 144 V C 0.289 176.606 176.094 0.373 0.000 1.044 144 V CA -1.013 61.473 62.300 0.311 0.000 0.874 144 V CB 1.557 33.469 31.823 0.149 0.000 1.002 144 V HN 0.439 nan 8.190 nan 0.000 0.424 145 G N 3.417 112.430 108.800 0.355 0.000 2.272 145 G HA2 0.077 4.069 3.960 0.053 0.000 0.247 145 G HA3 0.077 4.069 3.960 0.053 0.000 0.247 145 G C -0.072 174.927 174.900 0.164 0.000 1.272 145 G CA -0.015 45.207 45.100 0.204 0.000 0.921 145 G HN 0.741 nan 8.290 nan 0.000 0.495 146 N N 3.077 121.903 118.700 0.210 0.000 2.498 146 N HA 0.282 5.054 4.740 0.053 0.000 0.287 146 N C -2.269 173.357 175.510 0.193 0.000 1.097 146 N CA -1.149 52.035 53.050 0.224 0.000 0.973 146 N CB 1.854 40.586 38.487 0.409 0.000 1.153 146 N HN 0.342 nan 8.380 nan 0.000 0.472 147 P HA 0.032 nan 4.420 nan 0.000 0.271 147 P C -0.378 177.055 177.300 0.222 0.000 1.218 147 P CA 0.348 63.517 63.100 0.116 0.000 0.780 147 P CB 0.699 32.410 31.700 0.018 0.000 0.901 148 E N 0.256 120.553 120.200 0.161 0.000 3.799 148 E HA -0.198 4.184 4.350 0.053 0.000 0.320 148 E C 0.040 176.734 176.600 0.157 0.000 0.760 148 E CA 0.929 57.421 56.400 0.154 0.000 1.153 148 E CB -1.895 27.913 29.700 0.180 0.000 1.589 148 E HN 0.553 nan 8.360 nan 0.000 0.448 149 L N -0.625 120.716 121.223 0.196 0.000 3.083 149 L HA 0.445 4.817 4.340 0.053 0.000 0.286 149 L C 1.676 178.667 176.870 0.202 0.000 1.307 149 L CA 0.309 55.283 54.840 0.223 0.000 0.897 149 L CB 0.585 42.842 42.059 0.330 0.000 1.306 149 L HN 0.105 nan 8.230 nan 0.000 0.569 150 A N 0.139 123.040 122.820 0.134 0.000 1.865 150 A HA -0.145 4.207 4.320 0.053 0.000 0.217 150 A C 2.097 179.750 177.584 0.115 0.000 1.191 150 A CA 2.182 54.275 52.037 0.092 0.000 0.623 150 A CB -0.350 18.682 19.000 0.055 0.000 0.826 150 A HN 0.243 nan 8.150 nan 0.000 0.444 151 V N -1.543 118.459 119.914 0.147 0.000 2.307 151 V HA -0.249 3.903 4.120 0.053 0.000 0.245 151 V C 2.378 178.619 176.094 0.245 0.000 1.045 151 V CA 2.062 64.488 62.300 0.211 0.000 1.024 151 V CB -1.096 30.840 31.823 0.187 0.000 0.651 151 V HN 0.692 nan 8.190 nan 0.000 0.449 152 Y N 1.438 121.801 120.300 0.105 0.000 2.145 152 Y HA -0.230 4.356 4.550 0.060 0.000 0.286 152 Y C 2.777 178.725 175.900 0.079 0.000 1.145 152 Y CA 1.816 59.958 58.100 0.071 0.000 1.148 152 Y CB -0.492 38.007 38.460 0.065 0.000 0.981 152 Y HN 0.184 nan 8.280 nan 0.000 0.507 153 S N -0.114 115.615 115.700 0.048 0.000 2.359 153 S HA -0.250 4.252 4.470 0.053 0.000 0.224 153 S C 2.240 176.874 174.600 0.056 0.000 1.035 153 S CA 1.835 60.057 58.200 0.036 0.000 1.018 153 S CB -0.846 62.455 63.200 0.168 0.000 0.876 153 S HN 0.735 nan 8.310 nan 0.000 0.448 154 S N 2.091 117.803 115.700 0.021 0.000 2.399 154 S HA -0.128 4.374 4.470 0.053 0.000 0.231 154 S C 2.027 176.607 174.600 -0.033 0.000 1.022 154 S CA 1.388 59.598 58.200 0.016 0.000 0.983 154 S CB -0.753 62.499 63.200 0.087 0.000 0.803 154 S HN 0.634 nan 8.310 nan 0.000 0.480 155 S N 2.031 117.591 115.700 -0.234 0.000 2.383 155 S HA 0.016 4.518 4.470 0.053 0.000 0.227 155 S C 1.823 176.176 174.600 -0.413 0.000 1.026 155 S CA 0.551 58.370 58.200 -0.635 0.000 0.981 155 S CB -0.359 62.424 63.200 -0.694 0.000 0.818 155 S HN 0.335 nan 8.310 nan 0.000 0.472 156 K N 0.427 120.612 120.400 -0.359 0.000 2.228 156 K HA 0.217 4.569 4.320 0.053 0.000 0.202 156 K C 1.564 178.038 176.600 -0.210 0.000 1.051 156 K CA 0.536 56.625 56.287 -0.330 0.000 0.960 156 K CB -0.702 31.535 32.500 -0.440 0.000 0.743 156 K HN 0.462 nan 8.250 nan 0.000 0.458 157 F N 1.529 121.325 119.950 -0.257 0.000 2.146 157 F HA -0.145 4.383 4.527 0.002 0.000 0.298 157 F C 2.383 178.072 175.800 -0.185 0.000 1.096 157 F CA 1.259 59.140 58.000 -0.199 0.000 1.275 157 F CB -0.555 38.368 39.000 -0.128 0.000 1.008 157 F HN -0.001 nan 8.300 nan 0.000 0.480 158 A N -0.370 122.452 122.820 0.004 0.000 1.902 158 A HA -0.149 4.203 4.320 0.053 0.000 0.217 158 A C 2.358 179.864 177.584 -0.130 0.000 1.181 158 A CA 1.897 53.894 52.037 -0.067 0.000 0.623 158 A CB -1.256 17.664 19.000 -0.132 0.000 0.818 158 A HN 0.177 nan 8.150 nan 0.000 0.443 159 V N -0.173 119.626 119.914 -0.191 0.000 2.407 159 V HA -0.261 3.891 4.120 0.053 0.000 0.248 159 V C 2.648 178.635 176.094 -0.178 0.000 1.055 159 V CA 2.370 64.550 62.300 -0.199 0.000 1.049 159 V CB -0.763 30.918 31.823 -0.236 0.000 0.662 159 V HN 0.670 nan 8.190 nan 0.000 0.455 160 R N 0.074 120.450 120.500 -0.208 0.000 2.092 160 R HA -0.082 4.290 4.340 0.053 0.000 0.231 160 R C 2.330 178.545 176.300 -0.141 0.000 1.119 160 R CA 1.461 57.431 56.100 -0.217 0.000 0.970 160 R CB -0.643 29.439 30.300 -0.363 0.000 0.864 160 R HN 0.532 nan 8.270 nan 0.000 0.440 161 G N 0.804 109.542 108.800 -0.103 0.000 2.418 161 G HA2 -0.226 3.766 3.960 0.053 0.000 0.217 161 G HA3 -0.226 3.766 3.960 0.053 0.000 0.217 161 G C 1.392 176.259 174.900 -0.055 0.000 1.158 161 G CA 0.607 45.673 45.100 -0.057 0.000 0.771 161 G HN 0.229 nan 8.290 nan 0.000 0.545 162 L N 0.453 121.634 121.223 -0.071 0.000 2.046 162 L HA -0.093 4.279 4.340 0.053 0.000 0.208 162 L C 3.192 180.030 176.870 -0.054 0.000 1.077 162 L CA 1.521 56.323 54.840 -0.064 0.000 0.747 162 L CB -0.771 41.233 42.059 -0.091 0.000 0.896 162 L HN 0.172 nan 8.230 nan 0.000 0.432 163 T N -0.888 113.624 114.554 -0.070 0.000 2.720 163 T HA -0.235 4.147 4.350 0.053 0.000 0.268 163 T C 1.903 176.581 174.700 -0.037 0.000 1.037 163 T CA 1.379 63.446 62.100 -0.055 0.000 1.144 163 T CB -0.146 68.677 68.868 -0.075 0.000 0.864 163 T HN 0.405 nan 8.240 nan 0.000 0.444 164 Q N 0.178 119.952 119.800 -0.043 0.000 2.049 164 Q HA -0.056 4.316 4.340 0.053 0.000 0.198 164 Q C 2.694 178.684 176.000 -0.018 0.000 0.971 164 Q CA 1.415 57.200 55.803 -0.030 0.000 0.833 164 Q CB -0.349 28.369 28.738 -0.033 0.000 0.896 164 Q HN 0.405 nan 8.270 nan 0.000 0.434 165 T N 1.074 115.618 114.554 -0.016 0.000 2.746 165 T HA -0.137 4.245 4.350 0.053 0.000 0.267 165 T C 1.910 176.611 174.700 0.002 0.000 1.039 165 T CA 1.197 63.294 62.100 -0.005 0.000 1.142 165 T CB -0.258 68.608 68.868 -0.003 0.000 0.866 165 T HN 0.381 nan 8.240 nan 0.000 0.444 166 A N 1.425 124.246 122.820 0.001 0.000 1.933 166 A HA 0.146 4.498 4.320 0.053 0.000 0.218 166 A C 2.644 180.239 177.584 0.018 0.000 1.175 166 A CA 1.811 53.857 52.037 0.015 0.000 0.628 166 A CB -1.081 17.928 19.000 0.016 0.000 0.814 166 A HN 0.502 nan 8.150 nan 0.000 0.444 167 A N 0.044 122.867 122.820 0.005 0.000 1.908 167 A HA -0.201 4.151 4.320 0.053 0.000 0.218 167 A C 2.263 179.846 177.584 -0.002 0.000 1.181 167 A CA 1.672 53.709 52.037 -0.000 0.000 0.627 167 A CB -0.452 18.539 19.000 -0.014 0.000 0.818 167 A HN 0.592 nan 8.150 nan 0.000 0.445 168 R N -0.630 119.869 120.500 -0.002 0.000 2.073 168 R HA -0.063 4.309 4.340 0.053 0.000 0.229 168 R C 1.505 177.811 176.300 0.009 0.000 1.120 168 R CA 1.334 57.434 56.100 -0.001 0.000 0.967 168 R CB -0.390 29.909 30.300 -0.001 0.000 0.862 168 R HN 0.409 nan 8.270 nan 0.000 0.436 169 D N 0.679 121.089 120.400 0.017 0.000 2.183 169 D HA -0.057 4.615 4.640 0.053 0.000 0.203 169 D C 1.671 177.991 176.300 0.034 0.000 0.969 169 D CA 1.021 55.036 54.000 0.026 0.000 0.842 169 D CB 0.114 40.932 40.800 0.030 0.000 0.957 169 D HN 0.170 nan 8.370 nan 0.000 0.484 170 L N -0.001 121.246 121.223 0.039 0.000 2.567 170 L HA 0.270 4.642 4.340 0.053 0.000 0.225 170 L C 2.212 179.108 176.870 0.042 0.000 1.119 170 L CA 0.014 54.886 54.840 0.054 0.000 0.871 170 L CB -0.099 42.007 42.059 0.077 0.000 1.036 170 L HN -0.088 nan 8.230 nan 0.000 0.459 171 A N 1.479 124.313 122.820 0.023 0.000 1.917 171 A HA -0.146 4.207 4.320 0.053 0.000 0.219 171 A C -0.017 177.577 177.584 0.017 0.000 1.182 171 A CA 1.712 53.755 52.037 0.010 0.000 0.633 171 A CB -1.629 17.368 19.000 -0.005 0.000 0.819 171 A HN 0.278 nan 8.150 nan 0.000 0.448 172 P HA -0.079 nan 4.420 nan 0.000 0.221 172 P C 0.904 178.223 177.300 0.033 0.000 1.145 172 P CA 0.752 63.868 63.100 0.027 0.000 0.795 172 P CB -0.071 31.645 31.700 0.028 0.000 0.775 173 L N -2.421 118.827 121.223 0.043 0.000 2.591 173 L HA 0.254 4.626 4.340 0.053 0.000 0.228 173 L C 1.279 178.174 176.870 0.042 0.000 1.133 173 L CA 0.438 55.310 54.840 0.055 0.000 0.880 173 L CB -0.939 41.170 42.059 0.084 0.000 1.033 173 L HN 0.096 nan 8.230 nan 0.000 0.450 174 G N 1.213 110.026 108.800 0.023 0.000 2.176 174 G HA2 -0.282 3.710 3.960 0.053 0.000 0.252 174 G HA3 -0.282 3.710 3.960 0.053 0.000 0.252 174 G C 0.052 174.932 174.900 -0.034 0.000 1.024 174 G CA -0.047 45.052 45.100 -0.002 0.000 0.755 174 G HN 0.332 nan 8.290 nan 0.000 0.507 175 I N 1.515 122.081 120.570 -0.006 0.000 2.377 175 I HA 0.492 4.694 4.170 0.053 0.000 0.293 175 I C 0.827 176.946 176.117 0.003 0.000 0.987 175 I CA -0.391 60.904 61.300 -0.009 0.000 1.185 175 I CB 1.908 39.973 38.000 0.108 0.000 1.341 175 I HN 0.249 nan 8.210 nan 0.000 0.455 176 T N 2.966 117.511 114.554 -0.015 0.000 2.925 176 T HA 0.755 5.137 4.350 0.053 0.000 0.285 176 T C -0.523 174.188 174.700 0.020 0.000 1.021 176 T CA -0.737 61.355 62.100 -0.012 0.000 1.042 176 T CB 2.000 70.845 68.868 -0.038 0.000 1.037 176 T HN 0.232 nan 8.240 nan 0.000 0.481 177 V N 3.073 122.996 119.914 0.014 0.000 2.524 177 V HA 0.562 4.714 4.120 0.053 0.000 0.297 177 V C -0.799 175.302 176.094 0.011 0.000 1.035 177 V CA -0.881 61.435 62.300 0.026 0.000 0.867 177 V CB 1.383 33.221 31.823 0.025 0.000 1.004 177 V HN 0.956 nan 8.190 nan 0.000 0.426 178 N N 2.020 120.733 118.700 0.021 0.000 2.697 178 N HA 0.818 5.590 4.740 0.053 0.000 0.272 178 N C -0.280 175.251 175.510 0.035 0.000 1.381 178 N CA -0.305 52.762 53.050 0.028 0.000 0.797 178 N CB 2.852 41.367 38.487 0.046 0.000 1.523 178 N HN 0.834 nan 8.380 nan 0.000 0.518 179 G N -0.601 108.224 108.800 0.041 0.000 2.672 179 G HA2 0.627 4.619 3.960 0.053 0.000 0.292 179 G HA3 0.627 4.619 3.960 0.053 0.000 0.292 179 G C -1.945 173.018 174.900 0.105 0.000 1.375 179 G CA -0.544 44.558 45.100 0.002 0.000 0.890 179 G HN 0.493 nan 8.290 nan 0.000 0.476 180 Y N -2.087 118.225 120.300 0.021 0.000 2.409 180 Y HA 0.661 5.245 4.550 0.057 0.000 0.343 180 Y C -0.509 175.413 175.900 0.037 0.000 0.973 180 Y CA -1.781 56.340 58.100 0.036 0.000 1.064 180 Y CB 1.507 39.985 38.460 0.031 0.000 1.207 180 Y HN 0.418 nan 8.280 nan 0.000 0.452 181 C N 5.185 124.585 119.300 0.167 0.000 2.362 181 C HA 0.484 4.976 4.460 0.053 0.000 0.309 181 C C -2.395 172.672 174.990 0.128 0.000 1.110 181 C CA -1.522 57.559 59.018 0.105 0.000 1.485 181 C CB -0.220 27.600 27.740 0.133 0.000 1.949 181 C HN 0.626 nan 8.230 nan 0.000 0.419 182 P HA 0.355 nan 4.420 nan 0.000 0.274 182 P C 0.499 177.837 177.300 0.062 0.000 1.256 182 P CA 0.333 63.500 63.100 0.113 0.000 0.795 182 P CB 0.885 32.669 31.700 0.140 0.000 1.038 183 G N 0.283 109.087 108.800 0.007 0.000 3.198 183 G HA2 0.306 4.298 3.960 0.053 0.000 0.203 183 G HA3 0.306 4.298 3.960 0.053 0.000 0.203 183 G C -0.537 174.268 174.900 -0.159 0.000 1.950 183 G CA -0.060 45.013 45.100 -0.045 0.000 0.798 183 G HN 0.373 nan 8.290 nan 0.000 0.720 184 I N 2.269 122.666 120.570 -0.288 0.000 2.337 184 I HA 0.378 4.580 4.170 0.053 0.000 0.285 184 I C -0.402 175.490 176.117 -0.376 0.000 1.041 184 I CA -0.609 60.329 61.300 -0.603 0.000 1.199 184 I CB 0.560 38.061 38.000 -0.831 0.000 1.370 184 I HN -0.139 nan 8.210 nan 0.000 0.470 185 V N 6.526 126.298 119.914 -0.236 0.000 2.472 185 V HA 0.314 4.466 4.120 0.053 0.000 0.290 185 V C 0.693 176.777 176.094 -0.017 0.000 1.037 185 V CA -1.107 61.142 62.300 -0.085 0.000 0.908 185 V CB 1.728 33.548 31.823 -0.005 0.000 0.985 185 V HN 0.536 nan 8.190 nan 0.000 0.454 186 K N 3.943 124.344 120.400 0.002 0.000 2.110 186 K HA 0.326 4.678 4.320 0.053 0.000 0.260 186 K C 0.240 176.881 176.600 0.068 0.000 1.126 186 K CA 0.001 56.320 56.287 0.055 0.000 1.005 186 K CB -0.051 32.469 32.500 0.034 0.000 1.336 186 K HN 0.979 nan 8.250 nan 0.000 0.369 187 T N -2.220 112.395 114.554 0.101 0.000 2.841 187 T HA 0.330 4.712 4.350 0.053 0.000 0.296 187 T C -2.147 172.599 174.700 0.077 0.000 1.166 187 T CA -1.608 60.538 62.100 0.077 0.000 1.007 187 T CB 1.802 70.712 68.868 0.071 0.000 1.253 187 T HN 0.052 nan 8.240 nan 0.000 0.511 188 P HA -0.086 nan 4.420 nan 0.000 0.222 188 P C 1.601 178.896 177.300 -0.007 0.000 1.147 188 P CA 0.786 63.895 63.100 0.015 0.000 0.790 188 P CB 0.020 31.726 31.700 0.009 0.000 0.780 189 M N -1.322 118.287 119.600 0.014 0.000 2.067 189 M HA -0.129 4.383 4.480 0.053 0.000 0.260 189 M C 2.277 178.550 176.300 -0.045 0.000 1.069 189 M CA 1.968 57.255 55.300 -0.021 0.000 1.117 189 M CB -0.646 31.956 32.600 0.003 0.000 1.334 189 M HN -0.025 nan 8.290 nan 0.000 0.407 190 W N 1.141 122.371 121.300 -0.116 0.000 2.388 190 W HA -0.155 4.535 4.660 0.051 0.000 0.294 190 W C 2.040 178.486 176.519 -0.122 0.000 1.212 190 W CA 1.584 58.842 57.345 -0.145 0.000 1.271 190 W CB -0.339 29.048 29.460 -0.121 0.000 1.126 190 W HN 0.438 nan 8.180 nan 0.000 0.535 191 A N 0.815 123.549 122.820 -0.143 0.000 1.917 191 A HA -0.321 4.031 4.320 0.053 0.000 0.219 191 A C 1.756 179.162 177.584 -0.296 0.000 1.182 191 A CA 2.420 54.345 52.037 -0.188 0.000 0.633 191 A CB -1.030 17.938 19.000 -0.054 0.000 0.819 191 A HN 0.376 nan 8.150 nan 0.000 0.448 192 E N 0.204 120.247 120.200 -0.262 0.000 2.072 192 E HA -0.108 4.275 4.350 0.053 0.000 0.191 192 E C 1.730 178.117 176.600 -0.356 0.000 0.985 192 E CA 1.355 57.608 56.400 -0.245 0.000 0.801 192 E CB -0.414 29.181 29.700 -0.174 0.000 0.750 192 E HN 0.638 nan 8.360 nan 0.000 0.452 193 I N 0.868 121.115 120.570 -0.538 0.000 2.163 193 I HA -0.263 3.939 4.170 0.053 0.000 0.243 193 I C 2.180 177.863 176.117 -0.722 0.000 1.085 193 I CA 1.605 62.504 61.300 -0.668 0.000 1.347 193 I CB -0.423 36.994 38.000 -0.972 0.000 1.044 193 I HN 0.201 nan 8.210 nan 0.000 0.408 194 D N 1.028 120.847 120.400 -0.969 0.000 2.123 194 D HA -0.243 4.429 4.640 0.053 0.000 0.196 194 D C 2.278 178.407 176.300 -0.285 0.000 0.992 194 D CA 1.288 54.913 54.000 -0.625 0.000 0.833 194 D CB -0.187 40.288 40.800 -0.542 0.000 0.954 194 D HN 0.098 nan 8.370 nan 0.000 0.455 195 R N 0.383 120.729 120.500 -0.256 0.000 2.081 195 R HA -0.131 4.241 4.340 0.053 0.000 0.235 195 R C 2.201 178.433 176.300 -0.113 0.000 1.131 195 R CA 1.409 57.424 56.100 -0.141 0.000 0.960 195 R CB -0.316 29.908 30.300 -0.126 0.000 0.856 195 R HN 0.358 nan 8.270 nan 0.000 0.436 196 Q N -0.112 119.599 119.800 -0.148 0.000 2.016 196 Q HA -0.090 4.282 4.340 0.053 0.000 0.200 196 Q C 2.256 178.220 176.000 -0.059 0.000 0.978 196 Q CA 1.770 57.512 55.803 -0.102 0.000 0.833 196 Q CB -0.025 28.639 28.738 -0.122 0.000 0.895 196 Q HN 0.164 nan 8.270 nan 0.000 0.427 197 V N 0.640 120.510 119.914 -0.073 0.000 2.343 197 V HA -0.270 3.882 4.120 0.053 0.000 0.247 197 V C 2.200 178.367 176.094 0.121 0.000 1.051 197 V CA 1.975 64.296 62.300 0.034 0.000 1.036 197 V CB -0.588 31.257 31.823 0.036 0.000 0.654 197 V HN 0.293 nan 8.190 nan 0.000 0.451 198 S N -0.487 115.272 115.700 0.099 0.000 2.356 198 S HA -0.227 4.275 4.470 0.053 0.000 0.223 198 S C 1.941 176.551 174.600 0.017 0.000 1.032 198 S CA 1.670 59.946 58.200 0.126 0.000 1.005 198 S CB -0.304 62.951 63.200 0.091 0.000 0.867 198 S HN 0.686 nan 8.310 nan 0.000 0.449 199 E N 1.235 121.432 120.200 -0.005 0.000 2.058 199 E HA -0.126 4.256 4.350 0.053 0.000 0.194 199 E C 2.357 178.944 176.600 -0.023 0.000 0.997 199 E CA 1.053 57.439 56.400 -0.023 0.000 0.801 199 E CB -0.278 29.406 29.700 -0.026 0.000 0.746 199 E HN 0.508 nan 8.360 nan 0.000 0.450 200 A N 1.110 123.927 122.820 -0.007 0.000 1.972 200 A HA -0.082 4.270 4.320 0.053 0.000 0.219 200 A C 2.227 179.806 177.584 -0.008 0.000 1.169 200 A CA 1.587 53.624 52.037 -0.000 0.000 0.635 200 A CB -0.351 18.661 19.000 0.018 0.000 0.810 200 A HN 0.279 nan 8.150 nan 0.000 0.446 201 A N -1.862 120.946 122.820 -0.020 0.000 2.251 201 A HA 0.421 4.773 4.320 0.053 0.000 0.209 201 A C 1.762 179.247 177.584 -0.165 0.000 1.187 201 A CA 1.121 53.103 52.037 -0.091 0.000 0.823 201 A CB -0.876 18.032 19.000 -0.153 0.000 0.846 201 A HN 1.855 nan 8.150 nan 0.000 0.486 202 G N -0.828 107.902 108.800 -0.117 0.000 2.160 202 G HA2 -0.253 3.739 3.960 0.053 0.000 0.251 202 G HA3 -0.253 3.739 3.960 0.053 0.000 0.251 202 G C 0.058 174.866 174.900 -0.153 0.000 1.008 202 G CA 0.856 45.890 45.100 -0.110 0.000 0.724 202 G HN 0.509 nan 8.290 nan 0.000 0.514 203 K N 0.140 120.414 120.400 -0.210 0.000 2.221 203 K HA 0.688 5.040 4.320 0.053 0.000 0.243 203 K C -2.215 174.335 176.600 -0.082 0.000 0.968 203 K CA -2.172 53.980 56.287 -0.226 0.000 0.846 203 K CB 1.230 33.405 32.500 -0.543 0.000 1.141 203 K HN 0.004 nan 8.250 nan 0.000 0.434 204 P HA 0.071 nan 4.420 nan 0.000 0.272 204 P C -0.477 176.849 177.300 0.044 0.000 1.230 204 P CA -0.546 62.557 63.100 0.006 0.000 0.788 204 P CB 0.468 32.176 31.700 0.014 0.000 0.949 205 L N 1.294 122.536 121.223 0.031 0.000 2.559 205 L HA 0.156 4.528 4.340 0.053 0.000 0.282 205 L C 1.279 178.191 176.870 0.071 0.000 1.232 205 L CA 1.547 56.409 54.840 0.037 0.000 0.885 205 L CB -0.575 41.490 42.059 0.010 0.000 1.131 205 L HN 0.808 nan 8.230 nan 0.000 0.498 206 G N 2.810 111.665 108.800 0.093 0.000 2.284 206 G HA2 -0.358 3.634 3.960 0.053 0.000 0.201 206 G HA3 -0.358 3.634 3.960 0.053 0.000 0.201 206 G C 0.392 175.398 174.900 0.177 0.000 0.998 206 G CA 0.342 45.515 45.100 0.121 0.000 0.651 206 G HN 0.747 nan 8.290 nan 0.000 0.489 207 Y N 1.968 122.307 120.300 0.064 0.000 2.181 207 Y HA 0.120 4.702 4.550 0.054 0.000 0.288 207 Y C 2.519 178.511 175.900 0.153 0.000 1.146 207 Y CA 2.896 61.048 58.100 0.087 0.000 1.164 207 Y CB -0.563 37.933 38.460 0.060 0.000 0.982 207 Y HN 0.236 nan 8.280 nan 0.000 0.515 208 G N -1.060 107.814 108.800 0.123 0.000 2.433 208 G HA2 -0.258 3.734 3.960 0.053 0.000 0.216 208 G HA3 -0.258 3.734 3.960 0.053 0.000 0.216 208 G C 1.679 176.790 174.900 0.352 0.000 1.186 208 G CA 1.501 46.682 45.100 0.136 0.000 0.779 208 G HN 0.418 nan 8.290 nan 0.000 0.543 209 T N 1.796 116.559 114.554 0.349 0.000 2.684 209 T HA -0.060 4.322 4.350 0.053 0.000 0.267 209 T C 2.820 177.666 174.700 0.242 0.000 1.036 209 T CA 1.794 64.156 62.100 0.437 0.000 1.148 209 T CB -0.503 68.582 68.868 0.363 0.000 0.863 209 T HN 0.383 nan 8.240 nan 0.000 0.436 210 A N 1.712 124.621 122.820 0.147 0.000 1.908 210 A HA -0.165 4.187 4.320 0.053 0.000 0.218 210 A C 2.331 179.934 177.584 0.031 0.000 1.181 210 A CA 1.482 53.563 52.037 0.074 0.000 0.627 210 A CB -0.421 18.616 19.000 0.062 0.000 0.818 210 A HN 0.345 nan 8.150 nan 0.000 0.445 211 E N -0.680 119.509 120.200 -0.019 0.000 2.047 211 E HA -0.120 4.262 4.350 0.053 0.000 0.191 211 E C 1.747 178.329 176.600 -0.029 0.000 0.987 211 E CA 1.035 57.376 56.400 -0.098 0.000 0.799 211 E CB -0.533 28.994 29.700 -0.288 0.000 0.752 211 E HN 0.674 nan 8.360 nan 0.000 0.449 212 F N 1.125 121.063 119.950 -0.020 0.000 2.206 212 F HA -0.008 4.550 4.527 0.052 0.000 0.298 212 F C 2.409 178.156 175.800 -0.088 0.000 1.090 212 F CA 0.861 58.844 58.000 -0.027 0.000 1.323 212 F CB -0.767 38.242 39.000 0.016 0.000 1.028 212 F HN -0.020 nan 8.300 nan 0.000 0.492 213 A N 0.132 123.016 122.820 0.107 0.000 2.024 213 A HA -0.223 4.129 4.320 0.053 0.000 0.220 213 A C 2.174 179.750 177.584 -0.013 0.000 1.164 213 A CA 1.532 53.575 52.037 0.009 0.000 0.643 213 A CB -0.681 18.328 19.000 0.015 0.000 0.806 213 A HN 0.361 nan 8.150 nan 0.000 0.451 214 K N -0.662 119.727 120.400 -0.018 0.000 2.281 214 K HA -0.089 4.263 4.320 0.053 0.000 0.203 214 K C 1.769 178.334 176.600 -0.059 0.000 1.046 214 K CA 1.061 57.325 56.287 -0.038 0.000 0.938 214 K CB -0.111 32.359 32.500 -0.050 0.000 0.737 214 K HN 0.362 nan 8.250 nan 0.000 0.458 215 R N 0.635 121.090 120.500 -0.075 0.000 2.310 215 R HA 0.155 4.527 4.340 0.053 0.000 0.202 215 R C 0.340 176.585 176.300 -0.092 0.000 0.933 215 R CA 0.143 56.182 56.100 -0.102 0.000 1.054 215 R CB 0.129 30.352 30.300 -0.129 0.000 0.985 215 R HN 0.161 nan 8.270 nan 0.000 0.489 216 I N 1.598 122.131 120.570 -0.061 0.000 2.406 216 I HA -0.028 4.174 4.170 0.053 0.000 0.293 216 I C 1.331 177.434 176.117 -0.025 0.000 1.101 216 I CA 0.036 61.308 61.300 -0.046 0.000 1.334 216 I CB 1.394 39.367 38.000 -0.046 0.000 1.421 216 I HN -0.009 nan 8.210 nan 0.000 0.513 217 T N 5.869 120.420 114.554 -0.004 0.000 2.720 217 T HA -0.141 4.242 4.350 0.053 0.000 0.268 217 T C 1.650 176.370 174.700 0.034 0.000 1.037 217 T CA 1.442 63.565 62.100 0.038 0.000 1.144 217 T CB -0.097 68.855 68.868 0.140 0.000 0.864 217 T HN 0.510 nan 8.240 nan 0.000 0.444 218 L N 0.708 121.947 121.223 0.027 0.000 2.622 218 L HA 0.159 4.531 4.340 0.053 0.000 0.233 218 L C 1.812 178.683 176.870 0.002 0.000 1.156 218 L CA 0.236 55.085 54.840 0.014 0.000 0.866 218 L CB -0.945 41.120 42.059 0.010 0.000 0.980 218 L HN 0.472 nan 8.230 nan 0.000 0.448 219 G N 1.983 110.781 108.800 -0.003 0.000 2.341 219 G HA2 -0.314 3.678 3.960 0.053 0.000 0.292 219 G HA3 -0.314 3.678 3.960 0.053 0.000 0.292 219 G C 0.231 175.125 174.900 -0.010 0.000 1.021 219 G CA 0.829 45.925 45.100 -0.007 0.000 0.905 219 G HN 0.652 nan 8.290 nan 0.000 0.508 220 R N -1.742 118.748 120.500 -0.018 0.000 2.629 220 R HA 0.700 5.072 4.340 0.053 0.000 0.266 220 R C -0.292 175.985 176.300 -0.038 0.000 1.051 220 R CA -1.360 54.728 56.100 -0.021 0.000 0.895 220 R CB 0.953 31.244 30.300 -0.014 0.000 1.246 220 R HN 0.091 nan 8.270 nan 0.000 0.459 221 L N 1.166 122.361 121.223 -0.046 0.000 2.472 221 L HA 0.302 4.674 4.340 0.053 0.000 0.260 221 L C 0.608 177.441 176.870 -0.062 0.000 1.209 221 L CA -0.517 54.275 54.840 -0.079 0.000 0.817 221 L CB 1.330 43.340 42.059 -0.080 0.000 1.106 221 L HN 0.732 nan 8.230 nan 0.000 0.479 222 S N 0.249 115.901 115.700 -0.080 0.000 2.586 222 S HA 0.208 4.710 4.470 0.053 0.000 0.274 222 S C -0.357 174.224 174.600 -0.032 0.000 1.281 222 S CA -0.796 57.374 58.200 -0.050 0.000 1.035 222 S CB 0.667 63.836 63.200 -0.052 0.000 0.962 222 S HN 0.418 nan 8.310 nan 0.000 0.512 223 E N 3.408 123.597 120.200 -0.018 0.000 2.242 223 E HA 0.290 4.672 4.350 0.053 0.000 0.275 223 E C -1.823 174.774 176.600 -0.005 0.000 1.002 223 E CA -2.302 54.094 56.400 -0.008 0.000 0.841 223 E CB 1.025 30.721 29.700 -0.006 0.000 1.109 223 E HN 0.343 nan 8.360 nan 0.000 0.394 224 P HA -0.149 nan 4.420 nan 0.000 0.218 224 P C 0.600 177.892 177.300 -0.013 0.000 1.148 224 P CA 1.246 64.347 63.100 0.003 0.000 0.822 224 P CB 0.419 32.125 31.700 0.010 0.000 0.784 225 E N -0.776 119.417 120.200 -0.012 0.000 2.204 225 E HA -0.160 4.222 4.350 0.053 0.000 0.195 225 E C 1.639 178.225 176.600 -0.023 0.000 0.990 225 E CA 0.965 57.354 56.400 -0.018 0.000 0.821 225 E CB -0.819 28.874 29.700 -0.010 0.000 0.750 225 E HN 0.314 nan 8.360 nan 0.000 0.477 226 D N -0.341 120.047 120.400 -0.019 0.000 2.117 226 D HA -0.103 4.569 4.640 0.053 0.000 0.198 226 D C 1.903 178.188 176.300 -0.026 0.000 0.982 226 D CA 0.894 54.883 54.000 -0.018 0.000 0.828 226 D CB -0.030 40.762 40.800 -0.013 0.000 0.967 226 D HN 0.078 nan 8.370 nan 0.000 0.464 227 V N 1.550 121.446 119.914 -0.030 0.000 2.358 227 V HA -0.169 3.983 4.120 0.053 0.000 0.246 227 V C 2.564 178.571 176.094 -0.145 0.000 1.047 227 V CA 1.573 63.839 62.300 -0.057 0.000 1.035 227 V CB -0.720 31.089 31.823 -0.023 0.000 0.658 227 V HN 0.148 nan 8.190 nan 0.000 0.452 228 A N 0.173 122.920 122.820 -0.121 0.000 1.972 228 A HA -0.103 4.249 4.320 0.053 0.000 0.219 228 A C 2.402 179.930 177.584 -0.093 0.000 1.169 228 A CA 1.940 53.896 52.037 -0.135 0.000 0.635 228 A CB -0.657 18.293 19.000 -0.083 0.000 0.810 228 A HN 0.565 nan 8.150 nan 0.000 0.446 229 A N -1.289 121.499 122.820 -0.053 0.000 1.972 229 A HA -0.178 4.175 4.320 0.053 0.000 0.219 229 A C 2.352 179.935 177.584 -0.002 0.000 1.169 229 A CA 1.618 53.643 52.037 -0.020 0.000 0.635 229 A CB -1.239 17.753 19.000 -0.014 0.000 0.810 229 A HN 0.771 nan 8.150 nan 0.000 0.446 230 C N -1.143 118.143 119.300 -0.023 0.000 2.486 230 C HA 0.019 4.511 4.460 0.053 0.000 0.279 230 C C 2.630 177.636 174.990 0.027 0.000 1.302 230 C CA 1.161 60.192 59.018 0.021 0.000 1.720 230 C CB -1.238 26.514 27.740 0.019 0.000 2.030 230 C HN 0.396 nan 8.230 nan 0.000 0.490 231 V N 0.808 120.650 119.914 -0.121 0.000 2.490 231 V HA -0.157 3.995 4.120 0.053 0.000 0.250 231 V C 2.793 178.840 176.094 -0.079 0.000 1.061 231 V CA 2.286 64.479 62.300 -0.179 0.000 1.064 231 V CB -1.033 30.551 31.823 -0.399 0.000 0.670 231 V HN 0.725 nan 8.190 nan 0.000 0.461 232 S N -0.759 114.921 115.700 -0.033 0.000 2.370 232 S HA -0.278 4.224 4.470 0.053 0.000 0.226 232 S C 2.012 176.655 174.600 0.072 0.000 1.033 232 S CA 2.048 60.260 58.200 0.020 0.000 1.011 232 S CB -0.430 62.797 63.200 0.045 0.000 0.852 232 S HN 0.709 nan 8.310 nan 0.000 0.457 233 Y N 1.894 122.190 120.300 -0.008 0.000 2.145 233 Y HA 0.036 4.617 4.550 0.052 0.000 0.286 233 Y C 1.858 177.768 175.900 0.017 0.000 1.145 233 Y CA 1.652 59.758 58.100 0.009 0.000 1.148 233 Y CB -0.515 37.947 38.460 0.004 0.000 0.981 233 Y HN 0.258 nan 8.280 nan 0.000 0.507 234 L N -0.189 120.974 121.223 -0.100 0.000 2.275 234 L HA -0.132 4.240 4.340 0.053 0.000 0.215 234 L C 2.438 179.220 176.870 -0.147 0.000 1.119 234 L CA 0.985 55.729 54.840 -0.160 0.000 0.790 234 L CB -0.680 41.387 42.059 0.013 0.000 0.919 234 L HN 0.373 nan 8.230 nan 0.000 0.443 235 A N -1.407 121.347 122.820 -0.109 0.000 2.147 235 A HA 0.055 4.407 4.320 0.053 0.000 0.211 235 A C 1.375 179.004 177.584 0.075 0.000 1.160 235 A CA 0.190 52.181 52.037 -0.076 0.000 0.781 235 A CB 0.030 18.896 19.000 -0.225 0.000 0.842 235 A HN 0.279 nan 8.150 nan 0.000 0.475 236 S N 0.115 115.810 115.700 -0.008 0.000 2.617 236 S HA 0.351 4.853 4.470 0.053 0.000 0.269 236 S C -1.491 173.054 174.600 -0.092 0.000 1.292 236 S CA -1.224 56.974 58.200 -0.003 0.000 1.010 236 S CB 0.919 64.114 63.200 -0.009 0.000 0.944 236 S HN 0.166 nan 8.310 nan 0.000 0.536 237 P HA -0.002 nan 4.420 nan 0.000 0.230 237 P C 0.211 177.464 177.300 -0.078 0.000 1.158 237 P CA 0.674 63.730 63.100 -0.073 0.000 0.769 237 P CB -0.037 31.627 31.700 -0.060 0.000 0.807 238 D N 0.056 120.403 120.400 -0.088 0.000 2.350 238 D HA -0.065 4.607 4.640 0.053 0.000 0.216 238 D C 1.605 177.820 176.300 -0.142 0.000 0.968 238 D CA 1.128 55.114 54.000 -0.022 0.000 0.894 238 D CB -0.188 40.696 40.800 0.140 0.000 0.909 238 D HN 0.320 nan 8.370 nan 0.000 0.520 239 S N -0.776 114.679 115.700 -0.408 0.000 2.554 239 S HA 0.055 4.557 4.470 0.053 0.000 0.226 239 S C 1.130 175.648 174.600 -0.135 0.000 0.980 239 S CA -0.468 57.467 58.200 -0.441 0.000 0.939 239 S CB 0.552 63.288 63.200 -0.774 0.000 0.832 239 S HN -0.166 nan 8.310 nan 0.000 0.486 240 D N 1.626 121.986 120.400 -0.066 0.000 2.172 240 D HA -0.149 4.524 4.640 0.053 0.000 0.196 240 D C 0.840 177.186 176.300 0.076 0.000 0.999 240 D CA 1.289 55.287 54.000 -0.003 0.000 0.856 240 D CB -0.306 40.503 40.800 0.015 0.000 0.934 240 D HN 0.595 nan 8.370 nan 0.000 0.453 241 Y N -0.029 120.257 120.300 -0.023 0.000 2.470 241 Y HA 0.282 4.866 4.550 0.056 0.000 0.284 241 Y C 0.274 176.183 175.900 0.014 0.000 1.188 241 Y CA -0.221 57.879 58.100 -0.001 0.000 1.269 241 Y CB -0.002 38.464 38.460 0.011 0.000 1.094 241 Y HN -0.159 nan 8.280 nan 0.000 0.518 242 M N 0.776 120.369 119.600 -0.011 0.000 2.294 242 M HA 0.424 4.937 4.480 0.053 0.000 0.335 242 M C -1.185 175.079 176.300 -0.060 0.000 1.079 242 M CA -0.109 55.175 55.300 -0.027 0.000 0.982 242 M CB 1.413 34.057 32.600 0.073 0.000 1.651 242 M HN 0.054 nan 8.290 nan 0.000 0.437 243 T N 2.384 116.893 114.554 -0.076 0.000 2.932 243 T HA 0.597 4.979 4.350 0.053 0.000 0.318 243 T C 0.214 174.889 174.700 -0.040 0.000 1.265 243 T CA 0.619 62.685 62.100 -0.056 0.000 1.036 243 T CB 1.399 70.221 68.868 -0.078 0.000 1.209 243 T HN 1.111 nan 8.240 nan 0.000 0.484 244 G N 2.694 111.481 108.800 -0.022 0.000 2.148 244 G HA2 -0.170 3.822 3.960 0.053 0.000 0.254 244 G HA3 -0.170 3.822 3.960 0.053 0.000 0.254 244 G C -0.150 174.746 174.900 -0.007 0.000 0.981 244 G CA 0.198 45.287 45.100 -0.018 0.000 0.670 244 G HN 0.726 nan 8.290 nan 0.000 0.528 245 Q N 0.067 119.873 119.800 0.011 0.000 2.235 245 Q HA 0.688 5.060 4.340 0.053 0.000 0.256 245 Q C -0.362 175.668 176.000 0.050 0.000 0.951 245 Q CA -0.393 55.432 55.803 0.037 0.000 0.890 245 Q CB 1.877 30.646 28.738 0.053 0.000 1.279 245 Q HN 0.180 nan 8.270 nan 0.000 0.444 246 S N 2.131 117.879 115.700 0.080 0.000 2.532 246 S HA 0.396 4.898 4.470 0.053 0.000 0.256 246 S C 0.090 174.792 174.600 0.170 0.000 1.298 246 S CA -0.575 57.685 58.200 0.101 0.000 1.166 246 S CB 0.171 63.388 63.200 0.028 0.000 1.022 246 S HN 0.349 nan 8.310 nan 0.000 0.480 247 L N 2.993 124.292 121.223 0.127 0.000 2.453 247 L HA 0.281 4.653 4.340 0.053 0.000 0.272 247 L C -0.118 176.800 176.870 0.080 0.000 1.182 247 L CA -0.218 54.678 54.840 0.092 0.000 0.858 247 L CB 0.171 42.294 42.059 0.107 0.000 1.120 247 L HN 0.412 nan 8.230 nan 0.000 0.474 248 L N 5.104 126.332 121.223 0.009 0.000 2.268 248 L HA 0.242 4.614 4.340 0.053 0.000 0.289 248 L C 0.024 176.910 176.870 0.026 0.000 1.064 248 L CA -0.047 54.794 54.840 0.001 0.000 0.824 248 L CB 1.025 43.042 42.059 -0.069 0.000 1.202 248 L HN 0.506 nan 8.230 nan 0.000 0.433 249 I N 3.352 123.953 120.570 0.053 0.000 2.886 249 I HA 0.190 4.392 4.170 0.053 0.000 0.311 249 I C 0.295 176.435 176.117 0.038 0.000 1.287 249 I CA -0.062 61.263 61.300 0.042 0.000 0.995 249 I CB 0.070 38.102 38.000 0.054 0.000 1.962 249 I HN 0.524 nan 8.210 nan 0.000 0.586 250 D N 1.820 122.237 120.400 0.029 0.000 2.479 250 D HA 0.275 4.947 4.640 0.053 0.000 0.218 250 D C 1.300 177.603 176.300 0.005 0.000 1.177 250 D CA 0.293 54.302 54.000 0.014 0.000 0.830 250 D CB 0.124 40.933 40.800 0.016 0.000 1.014 250 D HN 0.465 nan 8.370 nan 0.000 0.503 251 G N 0.219 109.029 108.800 0.017 0.000 2.148 251 G HA2 -0.057 3.935 3.960 0.053 0.000 0.254 251 G HA3 -0.057 3.935 3.960 0.053 0.000 0.254 251 G C 1.016 175.951 174.900 0.059 0.000 0.981 251 G CA 0.276 45.388 45.100 0.020 0.000 0.670 251 G HN 1.404 nan 8.290 nan 0.000 0.528 252 G N -1.424 107.438 108.800 0.104 0.000 2.370 252 G HA2 -0.101 3.891 3.960 0.053 0.000 0.268 252 G HA3 -0.101 3.891 3.960 0.053 0.000 0.268 252 G C 0.802 175.702 174.900 0.000 0.000 1.122 252 G CA 0.980 46.225 45.100 0.242 0.000 0.963 252 G HN 0.829 nan 8.290 nan 0.000 0.500 253 M N -1.275 118.289 119.600 -0.060 0.000 2.429 253 M HA 0.205 4.717 4.480 0.053 0.000 0.265 253 M C 0.897 177.047 176.300 -0.250 0.000 1.120 253 M CA 1.181 56.393 55.300 -0.148 0.000 1.173 253 M CB 0.521 33.081 32.600 -0.067 0.000 1.343 253 M HN 0.136 nan 8.290 nan 0.000 0.464 254 V N 0.462 120.281 119.914 -0.159 0.000 2.604 254 V HA 0.388 4.540 4.120 0.053 0.000 0.305 254 V C -1.038 175.064 176.094 0.014 0.000 1.043 254 V CA -0.713 61.496 62.300 -0.151 0.000 0.888 254 V CB 2.008 33.779 31.823 -0.085 0.000 0.995 254 V HN 0.118 nan 8.190 nan 0.000 0.429 255 F N 3.540 123.440 119.950 -0.084 0.000 2.444 255 F HA 0.556 5.113 4.527 0.050 0.000 0.342 255 F C 0.474 176.213 175.800 -0.101 0.000 1.121 255 F CA -0.635 57.314 58.000 -0.086 0.000 0.997 255 F CB 1.819 40.786 39.000 -0.055 0.000 1.130 255 F HN 0.491 nan 8.300 nan 0.000 0.454 256 N N 0.000 118.738 118.700 0.063 0.000 1.763 256 N HA 0.000 4.772 4.740 0.053 0.000 0.220 256 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 256 N CB 0.000 38.424 38.487 -0.105 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667