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 2xxe_1_C DATA FIRST_RESID 22 DATA SEQUENCE MKVGIVGSGM VGSATAYALA LLGVAREVVL VDLDRKLAQA HAEDILHATP DATA SEQUENCE FAHPVWVRAX XGSYGDLEGA RAVVLAAGVA QXXXXETRLQ LLDRNAQVFA DATA SEQUENCE QVVPRVLEAA EAVLLVATNP VDVMTQVAYR LSGLPPGRVV GSGTILDTAR DATA SEQUENCE FRALLAEYLR VAPQSVHAYV LGEHGDSEVL VWSSAQVPLE FAEARGAALS DATA SEQUENCE PEDRARIDEG VRRAAYRIIE GKGATYYGIG AGLARLVRAI LTDEKGVYTV DATA SEQUENCE SAFTPEVEGV LEXVSLSLPR ILGAGGVEXG TVYPSLSPEE REALRRSAEI DATA SEQUENCE LKEAAFALGF 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 22 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.304 176.300 0.007 0.000 1.140 22 M CA 0.000 55.306 55.300 0.009 0.000 0.988 22 M CB 0.000 32.603 32.600 0.006 0.000 1.302 23 K N 2.007 122.405 120.400 -0.003 0.000 2.259 23 K HA 0.855 5.176 4.320 0.002 0.000 0.252 23 K C -1.174 175.404 176.600 -0.036 0.000 0.936 23 K CA -0.583 55.693 56.287 -0.019 0.000 0.810 23 K CB 2.258 34.746 32.500 -0.019 0.000 1.143 23 K HN 0.355 nan 8.250 nan 0.000 0.427 24 V N 1.602 121.484 119.914 -0.053 0.000 2.604 24 V HA 0.591 4.713 4.120 0.002 0.000 0.305 24 V C 0.277 176.321 176.094 -0.083 0.000 1.043 24 V CA -1.032 61.233 62.300 -0.060 0.000 0.888 24 V CB 1.600 33.392 31.823 -0.053 0.000 0.995 24 V HN 0.904 nan 8.190 nan 0.000 0.429 25 G N 3.416 112.167 108.800 -0.081 0.000 2.420 25 G HA2 0.790 4.751 3.960 0.002 0.000 0.331 25 G HA3 0.790 4.751 3.960 0.002 0.000 0.331 25 G C -0.899 173.945 174.900 -0.094 0.000 1.168 25 G CA -0.649 44.391 45.100 -0.100 0.000 0.936 25 G HN 0.650 nan 8.290 nan 0.000 0.479 26 I N 2.127 122.632 120.570 -0.109 0.000 2.493 26 I HA 0.170 4.341 4.170 0.002 0.000 0.279 26 I C -0.502 175.543 176.117 -0.120 0.000 1.045 26 I CA -0.770 60.471 61.300 -0.099 0.000 1.106 26 I CB 1.923 39.870 38.000 -0.087 0.000 1.216 26 I HN 0.031 nan 8.210 nan 0.000 0.459 27 V N 4.789 124.632 119.914 -0.118 0.000 2.405 27 V HA 0.618 4.740 4.120 0.002 0.000 0.264 27 V C 0.877 176.917 176.094 -0.089 0.000 1.048 27 V CA -0.152 62.066 62.300 -0.136 0.000 0.966 27 V CB 0.438 32.189 31.823 -0.119 0.000 1.015 27 V HN 1.082 nan 8.190 nan 0.000 0.477 28 G N 3.287 112.033 108.800 -0.089 0.000 2.607 28 G HA2 -0.147 3.814 3.960 0.002 0.000 0.613 28 G HA3 -0.147 3.814 3.960 0.002 0.000 0.613 28 G C 0.019 174.878 174.900 -0.069 0.000 1.099 28 G CA -0.143 44.925 45.100 -0.054 0.000 1.280 28 G HN 0.827 nan 8.290 nan 0.000 0.573 29 S N 0.947 116.610 115.700 -0.063 0.000 3.456 29 S HA 0.490 4.961 4.470 0.002 0.000 0.229 29 S C 1.606 176.162 174.600 -0.074 0.000 1.416 29 S CA 0.878 59.036 58.200 -0.069 0.000 1.197 29 S CB -0.785 62.423 63.200 0.013 0.000 1.201 29 S HN 1.473 nan 8.310 nan 0.000 0.479 30 G N 1.652 110.392 108.800 -0.101 0.000 2.504 30 G HA2 0.260 4.222 3.960 0.002 0.000 0.257 30 G HA3 0.260 4.222 3.960 0.002 0.000 0.257 30 G C 1.038 175.804 174.900 -0.224 0.000 1.451 30 G CA -0.337 44.700 45.100 -0.105 0.000 1.059 30 G HN 0.410 nan 8.290 nan 0.000 0.550 31 M N -0.928 118.520 119.600 -0.253 0.000 2.236 31 M HA 0.024 4.505 4.480 0.002 0.000 0.266 31 M C 2.749 178.839 176.300 -0.350 0.000 1.070 31 M CA 0.607 55.615 55.300 -0.486 0.000 1.137 31 M CB -1.002 31.104 32.600 -0.824 0.000 1.378 31 M HN 0.231 nan 8.290 nan 0.000 0.426 32 V N 0.447 120.275 119.914 -0.143 0.000 2.261 32 V HA -0.194 3.927 4.120 0.002 0.000 0.246 32 V C 2.618 178.677 176.094 -0.059 0.000 1.047 32 V CA 2.216 64.501 62.300 -0.026 0.000 1.015 32 V CB -1.659 30.172 31.823 0.013 0.000 0.642 32 V HN 0.539 nan 8.190 nan 0.000 0.446 33 G N 0.191 108.935 108.800 -0.092 0.000 2.513 33 G HA2 -0.348 3.614 3.960 0.002 0.000 0.219 33 G HA3 -0.348 3.614 3.960 0.002 0.000 0.219 33 G C 1.853 176.671 174.900 -0.137 0.000 1.160 33 G CA 1.763 46.802 45.100 -0.101 0.000 0.767 33 G HN 0.666 nan 8.290 nan 0.000 0.571 34 S N 0.659 116.204 115.700 -0.258 0.000 2.446 34 S HA 0.373 4.844 4.470 0.002 0.000 0.225 34 S C 2.563 177.090 174.600 -0.121 0.000 1.016 34 S CA 1.186 59.191 58.200 -0.325 0.000 0.943 34 S CB -0.201 62.462 63.200 -0.895 0.000 0.786 34 S HN 0.607 nan 8.310 nan 0.000 0.508 35 A N 2.048 124.826 122.820 -0.071 0.000 1.902 35 A HA -0.018 4.303 4.320 0.002 0.000 0.217 35 A C 2.380 180.072 177.584 0.180 0.000 1.181 35 A CA 2.067 54.194 52.037 0.149 0.000 0.623 35 A CB -1.615 17.513 19.000 0.214 0.000 0.818 35 A HN 0.566 nan 8.150 nan 0.000 0.443 36 T N 0.394 114.996 114.554 0.081 0.000 2.737 36 T HA 0.013 4.364 4.350 0.002 0.000 0.265 36 T C 2.278 177.009 174.700 0.052 0.000 1.038 36 T CA 1.554 63.689 62.100 0.058 0.000 1.144 36 T CB -0.599 68.276 68.868 0.012 0.000 0.866 36 T HN 0.612 nan 8.240 nan 0.000 0.434 37 A N 1.157 123.996 122.820 0.031 0.000 1.869 37 A HA -0.224 4.097 4.320 0.002 0.000 0.218 37 A C 2.125 179.778 177.584 0.115 0.000 1.203 37 A CA 2.136 54.196 52.037 0.038 0.000 0.638 37 A CB -1.351 17.651 19.000 0.004 0.000 0.831 37 A HN 0.542 nan 8.150 nan 0.000 0.450 38 Y N 0.520 120.829 120.300 0.015 0.000 2.165 38 Y HA -0.134 4.417 4.550 0.002 0.000 0.286 38 Y C 2.730 178.666 175.900 0.061 0.000 1.155 38 Y CA 1.108 59.239 58.100 0.052 0.000 1.164 38 Y CB -0.740 37.769 38.460 0.082 0.000 0.978 38 Y HN 0.339 nan 8.280 nan 0.000 0.513 39 A N -0.293 122.569 122.820 0.071 0.000 1.855 39 A HA -0.148 4.174 4.320 0.002 0.000 0.215 39 A C 2.158 179.722 177.584 -0.032 0.000 1.191 39 A CA 1.574 53.602 52.037 -0.015 0.000 0.613 39 A CB -1.208 17.822 19.000 0.050 0.000 0.829 39 A HN 0.399 nan 8.150 nan 0.000 0.442 40 L N -0.158 121.062 121.223 -0.004 0.000 2.010 40 L HA -0.289 4.053 4.340 0.002 0.000 0.219 40 L C 2.959 179.822 176.870 -0.013 0.000 1.077 40 L CA 2.363 57.195 54.840 -0.013 0.000 0.773 40 L CB -1.263 40.792 42.059 -0.008 0.000 0.892 40 L HN 0.443 nan 8.230 nan 0.000 0.436 41 A N -2.060 120.760 122.820 -0.001 0.000 1.969 41 A HA -0.132 4.189 4.320 0.002 0.000 0.218 41 A C 2.180 179.790 177.584 0.043 0.000 1.169 41 A CA 1.391 53.445 52.037 0.027 0.000 0.635 41 A CB -0.495 18.538 19.000 0.054 0.000 0.810 41 A HN 0.352 nan 8.150 nan 0.000 0.445 42 L N -0.863 120.326 121.223 -0.057 0.000 2.209 42 L HA 0.141 4.482 4.340 0.002 0.000 0.207 42 L C 1.963 178.898 176.870 0.109 0.000 1.094 42 L CA 1.127 55.945 54.840 -0.038 0.000 0.790 42 L CB -0.309 41.594 42.059 -0.260 0.000 0.932 42 L HN 0.335 nan 8.230 nan 0.000 0.447 43 L N -1.034 120.204 121.223 0.024 0.000 2.591 43 L HA 0.199 4.540 4.340 0.002 0.000 0.228 43 L C 1.524 178.312 176.870 -0.137 0.000 1.133 43 L CA 0.551 55.388 54.840 -0.004 0.000 0.880 43 L CB -0.693 41.352 42.059 -0.025 0.000 1.033 43 L HN 0.456 nan 8.230 nan 0.000 0.450 44 G N -0.034 108.660 108.800 -0.176 0.000 2.180 44 G HA2 -0.326 3.635 3.960 0.002 0.000 0.263 44 G HA3 -0.326 3.635 3.960 0.002 0.000 0.263 44 G C 0.992 175.768 174.900 -0.206 0.000 0.989 44 G CA 0.568 45.431 45.100 -0.395 0.000 0.692 44 G HN 0.180 nan 8.290 nan 0.000 0.526 45 V N -0.485 119.359 119.914 -0.116 0.000 2.313 45 V HA 0.073 4.195 4.120 0.002 0.000 0.253 45 V C 1.821 177.881 176.094 -0.057 0.000 1.070 45 V CA 2.931 65.188 62.300 -0.073 0.000 1.057 45 V CB -0.579 31.215 31.823 -0.048 0.000 0.653 45 V HN 1.783 nan 8.190 nan 0.000 0.450 46 A N -1.615 121.179 122.820 -0.044 0.000 2.539 46 A HA 0.740 5.061 4.320 0.002 0.000 0.296 46 A C 0.411 177.997 177.584 0.003 0.000 1.073 46 A CA -0.404 51.621 52.037 -0.020 0.000 0.700 46 A CB 1.479 20.467 19.000 -0.020 0.000 1.296 46 A HN 0.012 nan 8.150 nan 0.000 0.405 47 R N 0.386 120.900 120.500 0.023 0.000 2.254 47 R HA 0.224 4.565 4.340 0.002 0.000 0.195 47 R C 0.179 176.546 176.300 0.112 0.000 0.957 47 R CA 1.552 57.690 56.100 0.063 0.000 1.024 47 R CB 0.220 30.557 30.300 0.062 0.000 0.952 47 R HN 0.757 nan 8.270 nan 0.000 0.484 48 E N -0.397 119.842 120.200 0.064 0.000 2.304 48 E HA 0.347 4.698 4.350 0.002 0.000 0.277 48 E C -1.726 174.831 176.600 -0.072 0.000 0.898 48 E CA -0.813 55.603 56.400 0.027 0.000 0.764 48 E CB 2.020 31.754 29.700 0.057 0.000 1.216 48 E HN -0.065 nan 8.360 nan 0.000 0.419 49 V N 4.053 123.884 119.914 -0.138 0.000 2.483 49 V HA 0.397 4.519 4.120 0.002 0.000 0.297 49 V C -0.596 175.356 176.094 -0.237 0.000 1.027 49 V CA -0.789 61.425 62.300 -0.145 0.000 0.855 49 V CB 1.755 33.529 31.823 -0.082 0.000 0.995 49 V HN 0.518 nan 8.190 nan 0.000 0.424 50 V N 6.507 126.290 119.914 -0.218 0.000 2.357 50 V HA 0.436 4.557 4.120 0.002 0.000 0.284 50 V C -0.166 175.819 176.094 -0.181 0.000 1.018 50 V CA -0.447 61.708 62.300 -0.243 0.000 0.841 50 V CB 1.608 33.284 31.823 -0.245 0.000 0.991 50 V HN 0.664 nan 8.190 nan 0.000 0.437 51 L N 5.810 126.934 121.223 -0.165 0.000 2.281 51 L HA 0.449 4.790 4.340 0.002 0.000 0.285 51 L C -0.279 176.493 176.870 -0.162 0.000 1.074 51 L CA -0.110 54.648 54.840 -0.138 0.000 0.817 51 L CB 1.445 43.447 42.059 -0.095 0.000 1.168 51 L HN 0.367 nan 8.230 nan 0.000 0.434 52 V N 3.322 123.119 119.914 -0.196 0.000 2.357 52 V HA 0.454 4.575 4.120 0.002 0.000 0.284 52 V C -0.476 175.474 176.094 -0.240 0.000 1.018 52 V CA -0.449 61.683 62.300 -0.280 0.000 0.841 52 V CB 1.554 33.110 31.823 -0.446 0.000 0.991 52 V HN 0.660 nan 8.190 nan 0.000 0.437 53 D N 3.356 123.643 120.400 -0.189 0.000 2.859 53 D HA 0.280 4.921 4.640 0.002 0.000 0.223 53 D C 0.548 176.801 176.300 -0.079 0.000 1.218 53 D CA -0.631 53.300 54.000 -0.115 0.000 0.850 53 D CB 2.619 43.383 40.800 -0.059 0.000 1.656 53 D HN 0.217 nan 8.370 nan 0.000 0.484 54 L N 1.255 122.460 121.223 -0.030 0.000 2.079 54 L HA -0.114 4.228 4.340 0.002 0.000 0.210 54 L C 0.959 177.829 176.870 -0.000 0.000 1.081 54 L CA 1.578 56.423 54.840 0.009 0.000 0.752 54 L CB -0.473 41.607 42.059 0.036 0.000 0.896 54 L HN 0.494 nan 8.230 nan 0.000 0.433 55 D N 0.183 120.579 120.400 -0.007 0.000 2.767 55 D HA -0.032 4.609 4.640 0.002 0.000 0.231 55 D C 1.567 177.857 176.300 -0.017 0.000 1.105 55 D CA -0.065 53.930 54.000 -0.009 0.000 1.024 55 D CB 0.326 41.122 40.800 -0.007 0.000 1.123 55 D HN -0.013 nan 8.370 nan 0.000 0.470 56 R N 1.242 121.730 120.500 -0.019 0.000 2.140 56 R HA -0.224 4.118 4.340 0.002 0.000 0.250 56 R C 1.918 178.204 176.300 -0.024 0.000 1.150 56 R CA 1.342 57.426 56.100 -0.027 0.000 0.966 56 R CB -0.548 29.740 30.300 -0.020 0.000 0.869 56 R HN 0.535 nan 8.270 nan 0.000 0.445 57 K N 0.334 120.722 120.400 -0.020 0.000 2.288 57 K HA -0.065 4.257 4.320 0.002 0.000 0.201 57 K C 2.078 178.656 176.600 -0.036 0.000 1.048 57 K CA 0.981 57.254 56.287 -0.023 0.000 0.956 57 K CB -0.287 32.201 32.500 -0.020 0.000 0.746 57 K HN 0.087 nan 8.250 nan 0.000 0.461 58 L N 1.363 122.566 121.223 -0.034 0.000 2.095 58 L HA 0.101 4.443 4.340 0.002 0.000 0.204 58 L C 2.436 179.300 176.870 -0.010 0.000 1.080 58 L CA 1.615 56.428 54.840 -0.045 0.000 0.759 58 L CB -0.464 41.583 42.059 -0.020 0.000 0.914 58 L HN 0.217 nan 8.230 nan 0.000 0.439 59 A N -0.659 122.167 122.820 0.010 0.000 1.873 59 A HA -0.255 4.066 4.320 0.002 0.000 0.215 59 A C 2.287 179.878 177.584 0.012 0.000 1.186 59 A CA 1.613 53.665 52.037 0.025 0.000 0.616 59 A CB -0.806 18.176 19.000 -0.030 0.000 0.823 59 A HN 0.584 nan 8.150 nan 0.000 0.442 60 Q N -0.082 119.710 119.800 -0.015 0.000 2.197 60 Q HA -0.118 4.223 4.340 0.002 0.000 0.207 60 Q C 1.893 177.889 176.000 -0.007 0.000 0.984 60 Q CA 2.165 57.960 55.803 -0.013 0.000 0.869 60 Q CB -0.487 28.243 28.738 -0.013 0.000 0.906 60 Q HN 0.594 nan 8.270 nan 0.000 0.426 61 A N -0.845 121.955 122.820 -0.033 0.000 1.930 61 A HA -0.137 4.185 4.320 0.002 0.000 0.215 61 A C 1.852 179.399 177.584 -0.062 0.000 1.176 61 A CA 1.252 53.249 52.037 -0.066 0.000 0.632 61 A CB -0.697 18.218 19.000 -0.141 0.000 0.819 61 A HN 0.489 nan 8.150 nan 0.000 0.445 62 H N -0.149 118.905 119.070 -0.027 0.000 2.357 62 H HA 0.009 4.566 4.556 0.002 0.000 0.301 62 H C 2.599 177.913 175.328 -0.024 0.000 1.082 62 H CA 1.318 57.345 56.048 -0.035 0.000 1.342 62 H CB -0.506 29.223 29.762 -0.054 0.000 1.389 62 H HN 0.489 nan 8.280 nan 0.000 0.511 63 A N 1.352 124.230 122.820 0.097 0.000 1.873 63 A HA -0.226 4.095 4.320 0.002 0.000 0.218 63 A C 2.343 179.923 177.584 -0.007 0.000 1.193 63 A CA 2.039 54.089 52.037 0.021 0.000 0.629 63 A CB -0.444 18.543 19.000 -0.021 0.000 0.826 63 A HN 0.518 nan 8.150 nan 0.000 0.447 64 E N -0.815 119.378 120.200 -0.012 0.000 2.028 64 E HA -0.197 4.154 4.350 0.002 0.000 0.191 64 E C 1.851 178.385 176.600 -0.111 0.000 0.988 64 E CA 0.940 57.280 56.400 -0.101 0.000 0.799 64 E CB -0.276 29.449 29.700 0.042 0.000 0.755 64 E HN 0.602 nan 8.360 nan 0.000 0.447 65 D N 1.200 121.673 120.400 0.122 0.000 2.127 65 D HA -0.194 4.448 4.640 0.002 0.000 0.190 65 D C 1.901 178.311 176.300 0.183 0.000 1.000 65 D CA 1.213 55.354 54.000 0.235 0.000 0.839 65 D CB -0.220 40.651 40.800 0.119 0.000 0.955 65 D HN 0.102 nan 8.370 nan 0.000 0.446 66 I N -0.110 120.537 120.570 0.128 0.000 2.163 66 I HA -0.261 3.911 4.170 0.002 0.000 0.243 66 I C 2.487 178.694 176.117 0.150 0.000 1.085 66 I CA 0.489 61.907 61.300 0.195 0.000 1.347 66 I CB -0.308 37.810 38.000 0.197 0.000 1.044 66 I HN 0.125 nan 8.210 nan 0.000 0.408 67 L N 0.959 122.187 121.223 0.009 0.000 2.021 67 L HA -0.311 4.031 4.340 0.002 0.000 0.215 67 L C 2.384 179.248 176.870 -0.010 0.000 1.074 67 L CA 2.186 56.996 54.840 -0.049 0.000 0.760 67 L CB -0.963 40.989 42.059 -0.178 0.000 0.889 67 L HN 0.304 nan 8.230 nan 0.000 0.433 68 H N -1.268 117.899 119.070 0.162 0.000 2.543 68 H HA 0.044 4.601 4.556 0.002 0.000 0.286 68 H C 2.025 177.547 175.328 0.322 0.000 1.037 68 H CA 0.696 56.860 56.048 0.194 0.000 1.250 68 H CB -0.148 29.715 29.762 0.167 0.000 1.373 68 H HN 0.536 nan 8.280 nan 0.000 0.580 69 A N 0.057 123.116 122.820 0.399 0.000 1.975 69 A HA -0.105 4.216 4.320 0.002 0.000 0.215 69 A C 2.273 180.081 177.584 0.374 0.000 1.170 69 A CA 1.165 53.492 52.037 0.484 0.000 0.656 69 A CB -0.631 18.644 19.000 0.458 0.000 0.821 69 A HN 0.324 nan 8.150 nan 0.000 0.449 70 T N 1.360 116.028 114.554 0.191 0.000 2.602 70 T HA -0.188 4.164 4.350 0.002 0.000 0.264 70 T C -0.262 174.401 174.700 -0.061 0.000 1.085 70 T CA 2.498 64.641 62.100 0.071 0.000 1.164 70 T CB -1.525 67.376 68.868 0.055 0.000 0.860 70 T HN 0.395 nan 8.240 nan 0.000 0.442 71 P HA -0.069 nan 4.420 nan 0.000 0.221 71 P C 0.629 177.531 177.300 -0.663 0.000 1.141 71 P CA 1.146 63.914 63.100 -0.553 0.000 0.794 71 P CB -0.269 30.870 31.700 -0.935 0.000 0.764 72 F N -3.129 116.816 119.950 -0.009 0.000 2.682 72 F HA 0.466 4.994 4.527 0.002 0.000 0.308 72 F C 1.612 177.351 175.800 -0.102 0.000 1.093 72 F CA -0.163 57.816 58.000 -0.035 0.000 1.244 72 F CB -0.181 38.819 39.000 -0.000 0.000 1.052 72 F HN -0.106 nan 8.300 nan 0.000 0.573 73 A N -1.006 121.794 122.820 -0.034 0.000 2.751 73 A HA 0.512 4.833 4.320 0.002 0.000 0.201 73 A C -0.248 177.065 177.584 -0.452 0.000 1.619 73 A CA -0.238 51.640 52.037 -0.264 0.000 1.607 73 A CB 0.409 19.344 19.000 -0.108 0.000 1.580 73 A HN 0.131 nan 8.150 nan 0.000 0.499 74 H N -0.002 119.073 119.070 0.008 0.000 2.710 74 H HA 0.413 4.971 4.556 0.002 0.000 0.361 74 H C -2.658 172.673 175.328 0.005 0.000 1.175 74 H CA -2.087 53.962 56.048 0.001 0.000 1.206 74 H CB 0.968 30.731 29.762 0.003 0.000 1.750 74 H HN 0.289 nan 8.280 nan 0.000 0.553 75 P HA 0.025 nan 4.420 nan 0.000 0.263 75 P C -0.610 176.754 177.300 0.107 0.000 1.247 75 P CA 0.132 63.281 63.100 0.082 0.000 0.876 75 P CB -0.052 31.679 31.700 0.052 0.000 0.928 76 V N 3.596 123.583 119.914 0.121 0.000 2.686 76 V HA 0.325 4.447 4.120 0.002 0.000 0.306 76 V C -0.760 175.457 176.094 0.206 0.000 1.065 76 V CA -0.796 61.586 62.300 0.137 0.000 0.894 76 V CB 2.300 34.187 31.823 0.107 0.000 1.004 76 V HN 0.458 nan 8.190 nan 0.000 0.424 77 W N 5.831 127.131 121.300 -0.001 0.000 2.342 77 W HA 0.701 5.362 4.660 0.002 0.000 0.310 77 W C -0.858 175.656 176.519 -0.008 0.000 1.128 77 W CA -1.061 56.279 57.345 -0.008 0.000 1.322 77 W CB 1.064 30.517 29.460 -0.011 0.000 1.251 77 W HN 0.425 nan 8.180 nan 0.000 0.439 78 V N 8.300 128.236 119.914 0.036 0.000 2.417 78 V HA 0.676 4.797 4.120 0.002 0.000 0.291 78 V C -0.398 175.573 176.094 -0.205 0.000 1.024 78 V CA -0.978 61.239 62.300 -0.139 0.000 0.861 78 V CB 1.108 32.921 31.823 -0.017 0.000 0.985 78 V HN 0.499 nan 8.190 nan 0.000 0.436 79 R N 3.383 123.679 120.500 -0.339 0.000 2.663 79 R HA 0.907 5.248 4.340 0.002 0.000 0.267 79 R C -0.708 175.462 176.300 -0.216 0.000 1.038 79 R CA -0.542 55.409 56.100 -0.248 0.000 0.886 79 R CB 1.704 31.803 30.300 -0.334 0.000 1.249 79 R HN 0.742 nan 8.270 nan 0.000 0.463 84 S N -0.886 114.757 115.700 -0.095 0.000 2.617 84 S HA 0.293 4.764 4.470 0.002 0.000 0.259 84 S C 1.120 175.657 174.600 -0.104 0.000 1.301 84 S CA -0.067 58.084 58.200 -0.082 0.000 0.984 84 S CB 0.438 63.651 63.200 0.022 0.000 0.954 84 S HN 0.543 nan 8.310 nan 0.000 0.572 85 Y N 0.963 121.237 120.300 -0.044 0.000 2.193 85 Y HA -0.039 4.513 4.550 0.003 0.000 0.285 85 Y C 2.762 178.634 175.900 -0.046 0.000 1.166 85 Y CA 1.537 59.607 58.100 -0.050 0.000 1.181 85 Y CB -1.227 37.205 38.460 -0.048 0.000 0.976 85 Y HN 0.872 nan 8.280 nan 0.000 0.520 86 G N -0.025 108.845 108.800 0.116 0.000 2.469 86 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 86 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 86 G C 1.151 176.061 174.900 0.017 0.000 1.150 86 G CA 1.347 46.480 45.100 0.055 0.000 0.763 86 G HN 0.332 nan 8.290 nan 0.000 0.561 87 D N 0.359 120.751 120.400 -0.013 0.000 2.390 87 D HA 0.015 4.657 4.640 0.002 0.000 0.235 87 D C 2.083 178.343 176.300 -0.065 0.000 1.040 87 D CA 0.129 54.102 54.000 -0.046 0.000 0.923 87 D CB 0.146 40.896 40.800 -0.083 0.000 0.886 87 D HN 0.318 nan 8.370 nan 0.000 0.532 88 L N 0.351 121.550 121.223 -0.040 0.000 2.492 88 L HA 0.035 4.376 4.340 0.002 0.000 0.223 88 L C 1.228 178.082 176.870 -0.026 0.000 1.132 88 L CA 0.032 54.846 54.840 -0.044 0.000 0.850 88 L CB -0.080 41.966 42.059 -0.021 0.000 0.966 88 L HN -0.008 nan 8.230 nan 0.000 0.454 89 E N 0.590 120.783 120.200 -0.011 0.000 2.534 89 E HA -0.050 4.301 4.350 0.002 0.000 0.264 89 E C 1.148 177.746 176.600 -0.003 0.000 0.981 89 E CA 0.799 57.198 56.400 -0.002 0.000 0.948 89 E CB 0.341 30.046 29.700 0.007 0.000 0.934 89 E HN 0.334 nan 8.360 nan 0.000 0.459 90 G N 2.325 111.125 108.800 -0.000 0.000 2.168 90 G HA2 -0.331 3.630 3.960 0.002 0.000 0.263 90 G HA3 -0.331 3.630 3.960 0.002 0.000 0.263 90 G C 0.190 175.088 174.900 -0.004 0.000 0.977 90 G CA 0.284 45.386 45.100 0.002 0.000 0.659 90 G HN 0.864 nan 8.290 nan 0.000 0.533 91 A N 0.016 122.827 122.820 -0.014 0.000 2.328 91 A HA 0.704 5.025 4.320 0.002 0.000 0.284 91 A C 1.378 178.950 177.584 -0.019 0.000 1.160 91 A CA 0.198 52.222 52.037 -0.023 0.000 0.818 91 A CB 0.343 19.319 19.000 -0.039 0.000 1.087 91 A HN 0.389 nan 8.150 nan 0.000 0.504 92 R N 1.574 122.063 120.500 -0.018 0.000 2.200 92 R HA 0.203 4.545 4.340 0.002 0.000 0.208 92 R C 0.382 176.669 176.300 -0.021 0.000 1.033 92 R CA 1.132 57.223 56.100 -0.015 0.000 1.000 92 R CB 0.007 30.299 30.300 -0.012 0.000 0.906 92 R HN 0.713 nan 8.270 nan 0.000 0.462 93 A N 0.957 123.759 122.820 -0.029 0.000 2.427 93 A HA 0.529 4.851 4.320 0.002 0.000 0.298 93 A C -0.977 176.581 177.584 -0.043 0.000 1.036 93 A CA -0.546 51.470 52.037 -0.034 0.000 0.701 93 A CB 2.144 21.121 19.000 -0.039 0.000 1.250 93 A HN -0.038 nan 8.150 nan 0.000 0.412 94 V N 3.115 123.002 119.914 -0.044 0.000 2.409 94 V HA 0.349 4.470 4.120 0.002 0.000 0.291 94 V C -0.090 175.969 176.094 -0.058 0.000 1.020 94 V CA -0.549 61.717 62.300 -0.056 0.000 0.848 94 V CB 1.564 33.353 31.823 -0.056 0.000 0.990 94 V HN 0.686 nan 8.190 nan 0.000 0.430 95 V N 6.834 126.713 119.914 -0.059 0.000 2.488 95 V HA 0.306 4.427 4.120 0.002 0.000 0.277 95 V C 0.141 176.201 176.094 -0.055 0.000 1.046 95 V CA -0.272 61.999 62.300 -0.049 0.000 0.986 95 V CB 1.253 33.049 31.823 -0.045 0.000 0.989 95 V HN 0.605 nan 8.190 nan 0.000 0.475 96 L N 5.242 126.443 121.223 -0.037 0.000 2.297 96 L HA 0.651 4.992 4.340 0.002 0.000 0.277 96 L C 0.321 177.228 176.870 0.061 0.000 1.040 96 L CA -0.204 54.608 54.840 -0.046 0.000 0.867 96 L CB 1.003 42.967 42.059 -0.159 0.000 1.244 96 L HN 0.743 nan 8.230 nan 0.000 0.433 97 A N 3.205 126.045 122.820 0.033 0.000 2.893 97 A HA 0.771 5.092 4.320 0.002 0.000 0.333 97 A C -0.005 177.610 177.584 0.053 0.000 1.152 97 A CA -0.334 51.736 52.037 0.054 0.000 0.782 97 A CB 0.720 19.726 19.000 0.010 0.000 1.108 97 A HN 0.633 nan 8.150 nan 0.000 0.469 98 A N 0.650 123.540 122.820 0.116 0.000 2.295 98 A HA 0.872 5.194 4.320 0.002 0.000 0.318 98 A C 0.424 178.052 177.584 0.073 0.000 1.134 98 A CA -0.178 51.916 52.037 0.095 0.000 0.827 98 A CB 1.139 20.226 19.000 0.145 0.000 1.136 98 A HN 1.783 nan 8.150 nan 0.000 0.493 99 G N 0.406 109.233 108.800 0.046 0.000 2.919 99 G HA2 0.538 4.499 3.960 0.002 0.000 0.303 99 G HA3 0.538 4.499 3.960 0.002 0.000 0.303 99 G C -0.821 174.092 174.900 0.022 0.000 1.611 99 G CA 0.151 45.269 45.100 0.029 0.000 0.876 99 G HN 1.671 nan 8.290 nan 0.000 0.481 100 V N 0.431 120.360 119.914 0.024 0.000 2.294 100 V HA 0.814 4.936 4.120 0.002 0.000 0.272 100 V C 0.712 176.814 176.094 0.014 0.000 1.027 100 V CA -0.572 61.740 62.300 0.021 0.000 0.823 100 V CB 0.016 31.856 31.823 0.028 0.000 1.030 100 V HN 2.343 nan 8.190 nan 0.000 0.457 101 A N 3.727 126.553 122.820 0.010 0.000 2.598 101 A HA -0.123 4.199 4.320 0.002 0.000 0.678 101 A C 0.212 177.800 177.584 0.006 0.000 1.018 101 A CA 0.928 52.969 52.037 0.007 0.000 1.181 101 A CB -0.664 18.340 19.000 0.007 0.000 3.481 101 A HN 1.006 nan 8.150 nan 0.000 0.561 108 T N -0.984 113.570 114.554 0.001 0.000 3.332 108 T HA 0.203 4.554 4.350 0.002 0.000 0.367 108 T C 1.080 175.781 174.700 0.001 0.000 1.244 108 T CA 0.251 62.352 62.100 0.002 0.000 0.977 108 T CB 0.639 69.508 68.868 0.002 0.000 1.784 108 T HN 0.475 nan 8.240 nan 0.000 0.553 109 R N -0.278 120.223 120.500 0.001 0.000 2.140 109 R HA 0.305 4.646 4.340 0.002 0.000 0.213 109 R C 2.257 178.556 176.300 -0.001 0.000 1.059 109 R CA 1.139 57.239 56.100 0.001 0.000 1.000 109 R CB -0.851 29.451 30.300 0.002 0.000 0.910 109 R HN 0.734 nan 8.270 nan 0.000 0.455 110 L N -1.563 119.660 121.223 0.000 0.000 2.558 110 L HA 0.269 4.610 4.340 0.002 0.000 0.225 110 L C 0.967 177.836 176.870 -0.000 0.000 1.128 110 L CA 0.701 55.541 54.840 0.000 0.000 0.868 110 L CB 0.037 42.097 42.059 0.001 0.000 1.006 110 L HN -0.029 nan 8.230 nan 0.000 0.454 111 Q N -0.078 119.721 119.800 -0.000 0.000 2.219 111 Q HA 0.202 4.543 4.340 0.002 0.000 0.209 111 Q C 1.328 177.329 176.000 0.001 0.000 0.854 111 Q CA -0.065 55.739 55.803 0.001 0.000 0.960 111 Q CB 0.702 29.441 28.738 0.000 0.000 1.116 111 Q HN 0.488 nan 8.270 nan 0.000 0.500 112 L N -1.160 120.063 121.223 -0.001 0.000 2.526 112 L HA 0.195 4.536 4.340 0.002 0.000 0.210 112 L C 1.428 178.293 176.870 -0.008 0.000 1.048 112 L CA 0.949 55.788 54.840 -0.001 0.000 0.852 112 L CB -0.286 41.772 42.059 -0.001 0.000 1.128 112 L HN 0.223 nan 8.230 nan 0.000 0.482 113 L N 0.370 121.585 121.223 -0.014 0.000 2.201 113 L HA -0.151 4.191 4.340 0.002 0.000 0.212 113 L C 2.149 179.004 176.870 -0.025 0.000 1.105 113 L CA 1.970 56.792 54.840 -0.031 0.000 0.775 113 L CB -0.433 41.609 42.059 -0.028 0.000 0.913 113 L HN 0.625 nan 8.230 nan 0.000 0.440 114 D N 0.381 120.778 120.400 -0.004 0.000 2.149 114 D HA -0.236 4.405 4.640 0.002 0.000 0.206 114 D C 1.951 178.262 176.300 0.018 0.000 0.967 114 D CA 1.091 55.099 54.000 0.013 0.000 0.848 114 D CB -0.227 40.581 40.800 0.012 0.000 0.998 114 D HN 0.499 nan 8.370 nan 0.000 0.474 115 R N 0.026 120.535 120.500 0.014 0.000 2.316 115 R HA 0.055 4.396 4.340 0.002 0.000 0.202 115 R C 1.322 177.640 176.300 0.031 0.000 1.029 115 R CA 0.475 56.589 56.100 0.023 0.000 1.018 115 R CB -0.424 29.887 30.300 0.019 0.000 0.888 115 R HN 0.028 nan 8.270 nan 0.000 0.471 116 N N 1.500 120.207 118.700 0.012 0.000 2.290 116 N HA 0.052 4.794 4.740 0.002 0.000 0.179 116 N C 1.306 176.814 175.510 -0.002 0.000 1.016 116 N CA 1.289 54.342 53.050 0.005 0.000 0.871 116 N CB 0.169 38.627 38.487 -0.048 0.000 0.987 116 N HN 0.375 nan 8.380 nan 0.000 0.431 117 A N -0.215 122.588 122.820 -0.029 0.000 2.251 117 A HA 0.053 4.374 4.320 0.002 0.000 0.209 117 A C 1.853 179.509 177.584 0.120 0.000 1.187 117 A CA 0.255 52.290 52.037 -0.004 0.000 0.823 117 A CB -0.157 18.829 19.000 -0.024 0.000 0.846 117 A HN 0.259 nan 8.150 nan 0.000 0.486 118 Q N -0.542 119.316 119.800 0.097 0.000 2.302 118 Q HA -0.018 4.324 4.340 0.002 0.000 0.202 118 Q C 1.661 177.725 176.000 0.107 0.000 0.936 118 Q CA 0.977 56.835 55.803 0.092 0.000 0.886 118 Q CB 0.091 28.863 28.738 0.057 0.000 0.986 118 Q HN 0.465 nan 8.270 nan 0.000 0.487 119 V N 0.418 120.415 119.914 0.138 0.000 2.244 119 V HA -0.230 3.891 4.120 0.002 0.000 0.244 119 V C 1.887 178.103 176.094 0.203 0.000 1.042 119 V CA 1.582 63.977 62.300 0.159 0.000 1.006 119 V CB -0.680 31.255 31.823 0.186 0.000 0.641 119 V HN 0.307 nan 8.190 nan 0.000 0.446 120 F N 1.078 121.033 119.950 0.009 0.000 2.192 120 F HA -0.235 4.293 4.527 0.002 0.000 0.301 120 F C 2.393 178.194 175.800 0.002 0.000 1.079 120 F CA 1.140 59.139 58.000 -0.001 0.000 1.303 120 F CB -1.086 37.897 39.000 -0.028 0.000 1.024 120 F HN 0.100 nan 8.300 nan 0.000 0.494 121 A N -0.650 122.284 122.820 0.190 0.000 1.917 121 A HA -0.242 4.080 4.320 0.002 0.000 0.219 121 A C 2.147 179.749 177.584 0.029 0.000 1.182 121 A CA 1.989 54.090 52.037 0.107 0.000 0.633 121 A CB -0.504 18.550 19.000 0.091 0.000 0.819 121 A HN 0.470 nan 8.150 nan 0.000 0.448 122 Q N -1.354 118.449 119.800 0.005 0.000 2.392 122 Q HA 0.116 4.457 4.340 0.002 0.000 0.219 122 Q C 2.064 177.984 176.000 -0.134 0.000 0.895 122 Q CA 0.749 56.514 55.803 -0.063 0.000 0.929 122 Q CB 0.201 28.905 28.738 -0.057 0.000 1.077 122 Q HN 0.487 nan 8.270 nan 0.000 0.532 123 V N 0.540 120.398 119.914 -0.094 0.000 2.407 123 V HA -0.155 3.966 4.120 0.002 0.000 0.245 123 V C 2.287 178.295 176.094 -0.144 0.000 1.041 123 V CA 1.104 63.343 62.300 -0.102 0.000 1.040 123 V CB -0.136 31.646 31.823 -0.068 0.000 0.671 123 V HN 0.073 nan 8.190 nan 0.000 0.455 124 V N 1.267 121.076 119.914 -0.175 0.000 2.343 124 V HA -0.121 4.000 4.120 0.002 0.000 0.247 124 V C 0.192 176.220 176.094 -0.110 0.000 1.051 124 V CA 2.525 64.726 62.300 -0.165 0.000 1.036 124 V CB -1.778 29.959 31.823 -0.143 0.000 0.654 124 V HN 0.550 nan 8.190 nan 0.000 0.451 125 P HA -0.110 nan 4.420 nan 0.000 0.217 125 P C 1.654 178.881 177.300 -0.122 0.000 1.154 125 P CA 1.149 64.193 63.100 -0.094 0.000 0.841 125 P CB -0.045 31.607 31.700 -0.081 0.000 0.790 126 R N 0.128 120.508 120.500 -0.200 0.000 2.139 126 R HA -0.101 4.240 4.340 0.002 0.000 0.243 126 R C 2.102 178.299 176.300 -0.172 0.000 1.145 126 R CA 1.272 57.189 56.100 -0.306 0.000 0.976 126 R CB -0.736 29.153 30.300 -0.685 0.000 0.866 126 R HN -0.008 nan 8.270 nan 0.000 0.449 127 V N 0.742 120.615 119.914 -0.068 0.000 2.323 127 V HA -0.220 3.902 4.120 0.002 0.000 0.244 127 V C 2.183 178.280 176.094 0.005 0.000 1.041 127 V CA 1.647 63.980 62.300 0.056 0.000 1.025 127 V CB -0.255 31.590 31.823 0.036 0.000 0.656 127 V HN 0.346 nan 8.190 nan 0.000 0.451 128 L N -0.318 120.887 121.223 -0.030 0.000 2.156 128 L HA -0.146 4.195 4.340 0.002 0.000 0.208 128 L C 2.483 179.340 176.870 -0.022 0.000 1.095 128 L CA 1.534 56.358 54.840 -0.026 0.000 0.770 128 L CB -0.710 41.329 42.059 -0.033 0.000 0.914 128 L HN 0.428 nan 8.230 nan 0.000 0.439 129 E N 0.600 120.780 120.200 -0.033 0.000 2.171 129 E HA -0.257 4.095 4.350 0.002 0.000 0.197 129 E C 1.977 178.570 176.600 -0.012 0.000 0.997 129 E CA 1.346 57.729 56.400 -0.030 0.000 0.810 129 E CB 0.157 29.828 29.700 -0.049 0.000 0.738 129 E HN 0.524 nan 8.360 nan 0.000 0.467 130 A N 0.819 123.640 122.820 0.001 0.000 1.922 130 A HA 0.475 4.796 4.320 0.002 0.000 0.216 130 A C 1.117 178.704 177.584 0.006 0.000 1.370 130 A CA 0.563 52.608 52.037 0.014 0.000 0.627 130 A CB -0.350 18.674 19.000 0.039 0.000 1.060 130 A HN 0.275 nan 8.150 nan 0.000 0.487 131 A N -0.954 121.869 122.820 0.005 0.000 2.303 131 A HA 0.523 4.845 4.320 0.002 0.000 0.317 131 A C 0.446 178.026 177.584 -0.006 0.000 1.149 131 A CA -0.257 51.778 52.037 -0.003 0.000 0.822 131 A CB 0.224 19.219 19.000 -0.009 0.000 1.131 131 A HN 0.394 nan 8.150 nan 0.000 0.493 132 E N -1.178 119.021 120.200 -0.002 0.000 2.485 132 E HA -0.292 4.060 4.350 0.002 0.000 0.247 132 E C 0.639 177.239 176.600 -0.000 0.000 1.449 132 E CA 1.225 57.626 56.400 0.001 0.000 0.693 132 E CB -1.431 28.270 29.700 0.002 0.000 1.244 132 E HN 0.847 nan 8.360 nan 0.000 0.400 133 A N -0.307 122.510 122.820 -0.004 0.000 2.279 133 A HA 0.495 4.816 4.320 0.002 0.000 0.303 133 A C 0.304 177.885 177.584 -0.006 0.000 1.108 133 A CA -0.476 51.556 52.037 -0.009 0.000 0.830 133 A CB 1.190 20.181 19.000 -0.016 0.000 1.106 133 A HN -0.021 nan 8.150 nan 0.000 0.493 134 V N 1.490 121.399 119.914 -0.009 0.000 2.509 134 V HA 0.247 4.368 4.120 0.002 0.000 0.284 134 V C -0.423 175.663 176.094 -0.013 0.000 1.047 134 V CA -0.510 61.787 62.300 -0.005 0.000 0.952 134 V CB 1.035 32.852 31.823 -0.009 0.000 0.988 134 V HN 0.638 nan 8.190 nan 0.000 0.469 135 L N 5.223 126.444 121.223 -0.004 0.000 2.260 135 L HA 0.427 4.768 4.340 0.002 0.000 0.289 135 L C -0.213 176.656 176.870 -0.002 0.000 1.057 135 L CA 0.181 55.015 54.840 -0.011 0.000 0.811 135 L CB 0.866 42.922 42.059 -0.006 0.000 1.184 135 L HN 0.531 nan 8.230 nan 0.000 0.429 136 L N 4.870 126.084 121.223 -0.015 0.000 2.272 136 L HA 0.389 4.731 4.340 0.002 0.000 0.284 136 L C -0.496 176.383 176.870 0.015 0.000 1.045 136 L CA -0.532 54.302 54.840 -0.012 0.000 0.842 136 L CB 1.129 43.167 42.059 -0.034 0.000 1.224 136 L HN 0.255 nan 8.230 nan 0.000 0.430 137 V N 4.960 124.905 119.914 0.052 0.000 2.470 137 V HA 0.175 4.296 4.120 0.002 0.000 0.276 137 V C 0.952 177.091 176.094 0.076 0.000 1.040 137 V CA 0.610 62.983 62.300 0.122 0.000 1.008 137 V CB 1.099 33.021 31.823 0.164 0.000 0.990 137 V HN 0.935 nan 8.190 nan 0.000 0.477 138 A N 3.728 126.607 122.820 0.098 0.000 2.390 138 A HA 0.282 4.604 4.320 0.002 0.000 0.225 138 A C 1.089 178.705 177.584 0.054 0.000 1.232 138 A CA 0.541 52.606 52.037 0.047 0.000 0.964 138 A CB 0.237 19.254 19.000 0.029 0.000 1.064 138 A HN 0.749 nan 8.150 nan 0.000 0.525 139 T N -0.649 113.964 114.554 0.098 0.000 2.913 139 T HA 0.423 4.774 4.350 0.002 0.000 0.287 139 T C -0.213 174.475 174.700 -0.019 0.000 1.008 139 T CA -0.675 61.459 62.100 0.056 0.000 1.067 139 T CB 0.851 69.786 68.868 0.113 0.000 0.996 139 T HN 0.195 nan 8.240 nan 0.000 0.513 140 N N 2.616 121.305 118.700 -0.019 0.000 2.489 140 N HA 0.390 5.132 4.740 0.002 0.000 0.284 140 N C -2.578 172.894 175.510 -0.064 0.000 1.158 140 N CA -1.594 51.443 53.050 -0.021 0.000 0.965 140 N CB 1.397 39.898 38.487 0.023 0.000 1.195 140 N HN 0.592 nan 8.380 nan 0.000 0.506 141 P HA -0.014 nan 4.420 nan 0.000 0.269 141 P C 1.147 178.432 177.300 -0.024 0.000 1.252 141 P CA -0.022 63.070 63.100 -0.014 0.000 0.780 141 P CB 0.794 32.483 31.700 -0.018 0.000 0.829 142 V N 3.708 123.633 119.914 0.018 0.000 2.363 142 V HA -0.333 3.788 4.120 0.002 0.000 0.254 142 V C 1.295 177.380 176.094 -0.016 0.000 1.074 142 V CA 2.719 65.016 62.300 -0.007 0.000 1.069 142 V CB -0.794 31.026 31.823 -0.006 0.000 0.659 142 V HN 0.414 nan 8.190 nan 0.000 0.455 143 D N -0.556 119.849 120.400 0.009 0.000 2.123 143 D HA -0.100 4.541 4.640 0.002 0.000 0.200 143 D C 2.129 178.419 176.300 -0.017 0.000 0.976 143 D CA 1.490 55.496 54.000 0.010 0.000 0.831 143 D CB -0.213 40.607 40.800 0.034 0.000 0.974 143 D HN 0.429 nan 8.370 nan 0.000 0.469 144 V N 0.813 120.700 119.914 -0.045 0.000 2.358 144 V HA -0.197 3.924 4.120 0.002 0.000 0.246 144 V C 2.224 178.200 176.094 -0.196 0.000 1.047 144 V CA 1.139 63.386 62.300 -0.088 0.000 1.035 144 V CB -0.323 31.452 31.823 -0.080 0.000 0.658 144 V HN 0.259 nan 8.190 nan 0.000 0.452 145 M N -0.131 119.327 119.600 -0.236 0.000 2.213 145 M HA -0.138 4.343 4.480 0.002 0.000 0.263 145 M C 2.214 178.358 176.300 -0.260 0.000 1.062 145 M CA 1.787 56.840 55.300 -0.411 0.000 1.105 145 M CB -1.655 30.665 32.600 -0.466 0.000 1.385 145 M HN 0.408 nan 8.290 nan 0.000 0.417 146 T N -0.086 114.409 114.554 -0.097 0.000 2.737 146 T HA -0.198 4.153 4.350 0.002 0.000 0.265 146 T C 1.779 176.485 174.700 0.011 0.000 1.038 146 T CA 1.610 63.718 62.100 0.012 0.000 1.144 146 T CB -0.177 68.710 68.868 0.032 0.000 0.866 146 T HN 0.431 nan 8.240 nan 0.000 0.434 147 Q N 0.665 120.443 119.800 -0.036 0.000 2.045 147 Q HA -0.146 4.196 4.340 0.002 0.000 0.206 147 Q C 2.284 178.183 176.000 -0.169 0.000 0.991 147 Q CA 1.817 57.590 55.803 -0.050 0.000 0.851 147 Q CB -0.486 28.231 28.738 -0.035 0.000 0.911 147 Q HN 0.328 nan 8.270 nan 0.000 0.418 148 V N 1.118 120.780 119.914 -0.419 0.000 2.282 148 V HA -0.368 3.753 4.120 0.002 0.000 0.249 148 V C 2.370 178.347 176.094 -0.196 0.000 1.057 148 V CA 1.961 63.837 62.300 -0.705 0.000 1.032 148 V CB -1.421 29.881 31.823 -0.868 0.000 0.645 148 V HN 0.600 nan 8.190 nan 0.000 0.447 149 A N -0.424 122.421 122.820 0.041 0.000 1.849 149 A HA -0.323 3.998 4.320 0.002 0.000 0.217 149 A C 2.176 179.794 177.584 0.056 0.000 1.202 149 A CA 2.374 54.529 52.037 0.196 0.000 0.629 149 A CB -1.071 18.101 19.000 0.286 0.000 0.834 149 A HN 0.677 nan 8.150 nan 0.000 0.447 150 Y N 0.843 121.118 120.300 -0.043 0.000 2.096 150 Y HA -0.318 4.233 4.550 0.001 0.000 0.278 150 Y C 2.444 178.286 175.900 -0.097 0.000 1.192 150 Y CA 2.457 60.509 58.100 -0.080 0.000 1.143 150 Y CB -0.266 38.101 38.460 -0.155 0.000 0.963 150 Y HN 0.204 nan 8.280 nan 0.000 0.505 151 R N 0.365 120.606 120.500 -0.431 0.000 2.073 151 R HA -0.135 4.206 4.340 0.002 0.000 0.234 151 R C 2.427 178.581 176.300 -0.243 0.000 1.134 151 R CA 1.731 57.592 56.100 -0.398 0.000 0.952 151 R CB -1.185 29.136 30.300 0.036 0.000 0.850 151 R HN 0.458 nan 8.270 nan 0.000 0.433 152 L N 1.251 122.419 121.223 -0.091 0.000 2.141 152 L HA -0.119 4.223 4.340 0.002 0.000 0.209 152 L C 2.501 179.316 176.870 -0.092 0.000 1.094 152 L CA 1.571 56.388 54.840 -0.038 0.000 0.763 152 L CB -0.792 41.288 42.059 0.036 0.000 0.908 152 L HN 0.267 nan 8.230 nan 0.000 0.437 153 S N 0.038 115.659 115.700 -0.131 0.000 2.382 153 S HA -0.098 4.373 4.470 0.002 0.000 0.228 153 S C 1.659 176.195 174.600 -0.106 0.000 1.027 153 S CA 0.618 58.758 58.200 -0.099 0.000 0.991 153 S CB -0.771 62.391 63.200 -0.063 0.000 0.823 153 S HN 0.531 nan 8.310 nan 0.000 0.469 154 G N 1.286 109.980 108.800 -0.176 0.000 2.323 154 G HA2 -0.163 3.799 3.960 0.002 0.000 0.292 154 G HA3 -0.163 3.799 3.960 0.002 0.000 0.292 154 G C -0.339 174.526 174.900 -0.059 0.000 1.040 154 G CA 0.448 45.473 45.100 -0.126 0.000 0.942 154 G HN 0.446 nan 8.290 nan 0.000 0.506 155 L N -0.621 120.576 121.223 -0.044 0.000 2.301 155 L HA 0.704 5.046 4.340 0.002 0.000 0.264 155 L C -1.951 175.020 176.870 0.169 0.000 1.016 155 L CA -2.755 52.118 54.840 0.054 0.000 0.821 155 L CB 1.339 43.433 42.059 0.059 0.000 1.346 155 L HN -0.136 nan 8.230 nan 0.000 0.429 156 P HA 0.094 nan 4.420 nan 0.000 0.264 156 P C -1.927 175.516 177.300 0.240 0.000 1.193 156 P CA -0.736 62.474 63.100 0.184 0.000 0.763 156 P CB -0.011 31.753 31.700 0.106 0.000 0.810 157 P HA -0.174 nan 4.420 nan 0.000 0.220 157 P C 1.304 178.651 177.300 0.080 0.000 1.144 157 P CA 1.612 64.775 63.100 0.106 0.000 0.800 157 P CB -0.269 31.394 31.700 -0.062 0.000 0.772 158 G N -0.421 108.423 108.800 0.073 0.000 2.744 158 G HA2 -0.132 3.829 3.960 0.002 0.000 0.211 158 G HA3 -0.132 3.829 3.960 0.002 0.000 0.211 158 G C 1.679 176.612 174.900 0.055 0.000 1.143 158 G CA -0.047 45.079 45.100 0.044 0.000 0.788 158 G HN 0.265 nan 8.290 nan 0.000 0.534 159 R N -0.899 119.652 120.500 0.085 0.000 2.312 159 R HA 0.225 4.566 4.340 0.002 0.000 0.205 159 R C -0.177 176.165 176.300 0.071 0.000 0.904 159 R CA -0.095 56.046 56.100 0.068 0.000 1.052 159 R CB 0.688 31.026 30.300 0.064 0.000 1.014 159 R HN 0.174 nan 8.270 nan 0.000 0.503 160 V N 1.639 121.617 119.914 0.106 0.000 2.398 160 V HA 0.303 4.424 4.120 0.002 0.000 0.286 160 V C -0.412 175.727 176.094 0.074 0.000 1.026 160 V CA -0.576 61.784 62.300 0.101 0.000 0.868 160 V CB 1.868 33.789 31.823 0.163 0.000 0.982 160 V HN -0.196 nan 8.190 nan 0.000 0.443 161 V N 3.833 123.776 119.914 0.047 0.000 2.638 161 V HA 0.736 4.857 4.120 0.002 0.000 0.306 161 V C 0.513 176.617 176.094 0.018 0.000 1.052 161 V CA -0.492 61.821 62.300 0.022 0.000 0.885 161 V CB 2.007 33.827 31.823 -0.006 0.000 0.999 161 V HN 0.911 nan 8.190 nan 0.000 0.424 162 G N 1.296 110.102 108.800 0.010 0.000 2.389 162 G HA2 0.439 4.401 3.960 0.002 0.000 0.317 162 G HA3 0.439 4.401 3.960 0.002 0.000 0.317 162 G C 1.077 175.955 174.900 -0.036 0.000 1.137 162 G CA 0.349 45.448 45.100 -0.002 0.000 0.870 162 G HN 0.956 nan 8.290 nan 0.000 0.496 163 S N 1.682 117.350 115.700 -0.053 0.000 2.402 163 S HA 0.025 4.496 4.470 0.002 0.000 0.233 163 S C 2.011 176.542 174.600 -0.115 0.000 1.030 163 S CA 1.619 59.766 58.200 -0.090 0.000 1.003 163 S CB -0.926 62.209 63.200 -0.107 0.000 0.813 163 S HN 2.419 nan 8.310 nan 0.000 0.477 164 G N 0.923 109.653 108.800 -0.116 0.000 2.614 164 G HA2 -0.363 3.598 3.960 0.002 0.000 0.303 164 G HA3 -0.363 3.598 3.960 0.002 0.000 0.303 164 G C 0.443 175.239 174.900 -0.173 0.000 1.270 164 G CA 1.405 46.449 45.100 -0.093 0.000 0.988 164 G HN 1.575 nan 8.290 nan 0.000 0.551 165 T N -0.565 113.967 114.554 -0.037 0.000 3.218 165 T HA 0.553 4.904 4.350 0.002 0.000 0.241 165 T C 1.863 176.583 174.700 0.032 0.000 0.929 165 T CA 0.645 62.769 62.100 0.039 0.000 0.979 165 T CB -0.467 68.452 68.868 0.085 0.000 1.129 165 T HN 1.192 nan 8.240 nan 0.000 0.559 166 I N -2.436 118.130 120.570 -0.006 0.000 2.716 166 I HA 0.181 4.352 4.170 0.002 0.000 0.259 166 I C 1.554 177.708 176.117 0.062 0.000 1.172 166 I CA 0.520 61.851 61.300 0.051 0.000 1.478 166 I CB -0.299 37.728 38.000 0.045 0.000 1.104 166 I HN 0.184 nan 8.210 nan 0.000 0.439 167 L N 1.249 122.494 121.223 0.036 0.000 2.341 167 L HA 0.020 4.361 4.340 0.002 0.000 0.214 167 L C 1.786 178.710 176.870 0.091 0.000 1.115 167 L CA 1.373 56.251 54.840 0.064 0.000 0.820 167 L CB -0.735 41.359 42.059 0.058 0.000 0.944 167 L HN 0.195 nan 8.230 nan 0.000 0.452 168 D N -1.465 118.998 120.400 0.105 0.000 2.137 168 D HA -0.097 4.545 4.640 0.002 0.000 0.202 168 D C 2.088 178.434 176.300 0.077 0.000 0.970 168 D CA 1.282 55.339 54.000 0.095 0.000 0.837 168 D CB -0.105 40.756 40.800 0.102 0.000 0.981 168 D HN 0.165 nan 8.370 nan 0.000 0.475 169 T N 0.847 115.451 114.554 0.082 0.000 2.708 169 T HA -0.108 4.243 4.350 0.002 0.000 0.266 169 T C 2.017 176.797 174.700 0.134 0.000 1.037 169 T CA 1.538 63.708 62.100 0.117 0.000 1.146 169 T CB -0.291 68.662 68.868 0.142 0.000 0.865 169 T HN 0.173 nan 8.240 nan 0.000 0.435 170 A N 1.713 124.595 122.820 0.103 0.000 1.892 170 A HA -0.191 4.131 4.320 0.002 0.000 0.218 170 A C 2.271 179.898 177.584 0.071 0.000 1.188 170 A CA 2.108 54.191 52.037 0.078 0.000 0.631 170 A CB -0.579 18.465 19.000 0.074 0.000 0.822 170 A HN 0.277 nan 8.150 nan 0.000 0.447 171 R N -1.324 119.229 120.500 0.089 0.000 2.081 171 R HA -0.090 4.251 4.340 0.002 0.000 0.235 171 R C 1.749 178.114 176.300 0.108 0.000 1.131 171 R CA 1.509 57.661 56.100 0.086 0.000 0.960 171 R CB -1.085 29.270 30.300 0.092 0.000 0.856 171 R HN 0.483 nan 8.270 nan 0.000 0.436 172 F N 1.221 121.130 119.950 -0.068 0.000 2.065 172 F HA -0.243 4.286 4.527 0.002 0.000 0.298 172 F C 1.986 177.698 175.800 -0.148 0.000 1.112 172 F CA 1.977 59.892 58.000 -0.142 0.000 1.212 172 F CB -0.341 38.542 39.000 -0.195 0.000 0.975 172 F HN -0.004 nan 8.300 nan 0.000 0.476 173 R N -0.149 120.295 120.500 -0.094 0.000 2.081 173 R HA -0.085 4.256 4.340 0.002 0.000 0.235 173 R C 2.384 178.595 176.300 -0.149 0.000 1.131 173 R CA 1.216 57.198 56.100 -0.197 0.000 0.960 173 R CB -0.977 29.255 30.300 -0.114 0.000 0.856 173 R HN 0.361 nan 8.270 nan 0.000 0.436 174 A N 1.447 124.227 122.820 -0.067 0.000 1.933 174 A HA -0.112 4.209 4.320 0.002 0.000 0.218 174 A C 2.199 179.759 177.584 -0.039 0.000 1.175 174 A CA 1.151 53.165 52.037 -0.038 0.000 0.628 174 A CB -0.438 18.561 19.000 -0.001 0.000 0.814 174 A HN 0.155 nan 8.150 nan 0.000 0.444 175 L N -0.869 120.321 121.223 -0.054 0.000 2.044 175 L HA -0.104 4.238 4.340 0.002 0.000 0.205 175 L C 2.542 179.373 176.870 -0.066 0.000 1.075 175 L CA 0.857 55.677 54.840 -0.034 0.000 0.747 175 L CB -0.610 41.442 42.059 -0.011 0.000 0.903 175 L HN 0.337 nan 8.230 nan 0.000 0.435 176 L N -0.029 121.065 121.223 -0.215 0.000 2.042 176 L HA -0.225 4.116 4.340 0.002 0.000 0.210 176 L C 2.881 179.703 176.870 -0.079 0.000 1.076 176 L CA 1.257 55.960 54.840 -0.228 0.000 0.749 176 L CB -0.742 41.045 42.059 -0.453 0.000 0.893 176 L HN 0.270 nan 8.230 nan 0.000 0.432 177 A N -0.682 122.078 122.820 -0.100 0.000 1.930 177 A HA -0.224 4.097 4.320 0.002 0.000 0.217 177 A C 2.279 179.877 177.584 0.022 0.000 1.175 177 A CA 1.542 53.548 52.037 -0.052 0.000 0.627 177 A CB -0.421 18.534 19.000 -0.075 0.000 0.815 177 A HN 0.422 nan 8.150 nan 0.000 0.443 178 E N -1.512 118.710 120.200 0.037 0.000 2.077 178 E HA -0.213 4.138 4.350 0.002 0.000 0.193 178 E C 1.837 178.499 176.600 0.104 0.000 0.989 178 E CA 1.529 57.964 56.400 0.058 0.000 0.800 178 E CB -0.250 29.483 29.700 0.056 0.000 0.746 178 E HN 0.760 nan 8.360 nan 0.000 0.452 179 Y N 0.986 121.284 120.300 -0.003 0.000 2.153 179 Y HA -0.089 4.463 4.550 0.002 0.000 0.289 179 Y C 1.879 177.801 175.900 0.036 0.000 1.127 179 Y CA 1.320 59.430 58.100 0.017 0.000 1.131 179 Y CB -0.387 38.087 38.460 0.023 0.000 0.995 179 Y HN -0.052 nan 8.280 nan 0.000 0.505 180 L N 0.847 122.318 121.223 0.413 0.000 2.633 180 L HA -0.054 4.287 4.340 0.002 0.000 0.235 180 L C 0.514 177.495 176.870 0.184 0.000 1.163 180 L CA 0.747 55.792 54.840 0.340 0.000 0.859 180 L CB -0.582 41.708 42.059 0.386 0.000 0.973 180 L HN 0.181 nan 8.230 nan 0.000 0.451 181 R N -0.125 120.432 120.500 0.094 0.000 3.225 181 R HA -0.154 4.187 4.340 0.002 0.000 0.245 181 R C -0.719 175.627 176.300 0.077 0.000 0.928 181 R CA 0.506 56.638 56.100 0.054 0.000 0.632 181 R CB -1.930 28.380 30.300 0.016 0.000 1.038 181 R HN 0.326 nan 8.270 nan 0.000 0.461 182 V N -3.722 116.232 119.914 0.065 0.000 3.126 182 V HA 0.906 5.027 4.120 0.002 0.000 0.314 182 V C 0.427 176.508 176.094 -0.022 0.000 1.138 182 V CA -0.923 61.397 62.300 0.033 0.000 1.034 182 V CB 2.102 33.923 31.823 -0.004 0.000 1.075 182 V HN 0.236 nan 8.190 nan 0.000 0.442 183 A N 1.222 124.018 122.820 -0.039 0.000 2.401 183 A HA 0.650 4.971 4.320 0.002 0.000 0.259 183 A C -1.489 176.044 177.584 -0.085 0.000 1.103 183 A CA -1.145 50.864 52.037 -0.047 0.000 0.789 183 A CB 0.153 19.132 19.000 -0.035 0.000 1.035 183 A HN 0.792 nan 8.150 nan 0.000 0.491 184 P HA -0.116 nan 4.420 nan 0.000 0.216 184 P C 1.909 179.147 177.300 -0.102 0.000 1.150 184 P CA 2.170 65.215 63.100 -0.091 0.000 0.837 184 P CB 0.085 31.754 31.700 -0.052 0.000 0.786 185 Q N -0.370 119.392 119.800 -0.064 0.000 2.443 185 Q HA -0.116 4.225 4.340 0.002 0.000 0.213 185 Q C 2.004 177.959 176.000 -0.074 0.000 0.982 185 Q CA 1.958 57.737 55.803 -0.039 0.000 0.894 185 Q CB -1.635 27.096 28.738 -0.012 0.000 0.947 185 Q HN 0.219 nan 8.270 nan 0.000 0.480 186 S N -0.944 114.645 115.700 -0.186 0.000 2.559 186 S HA 0.292 4.764 4.470 0.002 0.000 0.226 186 S C 0.102 174.309 174.600 -0.656 0.000 1.000 186 S CA 0.033 58.020 58.200 -0.356 0.000 0.948 186 S CB 0.841 63.903 63.200 -0.230 0.000 0.870 186 S HN 0.459 nan 8.310 nan 0.000 0.497 187 V N 4.158 123.772 119.914 -0.499 0.000 2.288 187 V HA 0.278 4.399 4.120 0.002 0.000 0.266 187 V C -0.439 175.398 176.094 -0.430 0.000 1.048 187 V CA -0.679 61.322 62.300 -0.498 0.000 0.842 187 V CB 0.029 31.634 31.823 -0.364 0.000 1.064 187 V HN 0.371 nan 8.190 nan 0.000 0.472 188 H N 4.138 123.037 119.070 -0.285 0.000 2.855 188 H HA 0.675 5.232 4.556 0.002 0.000 0.238 188 H C 0.370 175.387 175.328 -0.518 0.000 1.847 188 H CA 0.140 55.974 56.048 -0.356 0.000 1.368 188 H CB 0.515 30.134 29.762 -0.239 0.000 1.758 188 H HN 0.722 nan 8.280 nan 0.000 0.546 189 A N 2.132 124.665 122.820 -0.478 0.000 2.423 189 A HA 0.727 5.048 4.320 0.002 0.000 0.304 189 A C -1.359 175.946 177.584 -0.465 0.000 1.104 189 A CA -0.627 51.156 52.037 -0.424 0.000 0.757 189 A CB 1.717 20.603 19.000 -0.190 0.000 1.313 189 A HN 0.320 nan 8.150 nan 0.000 0.423 190 Y N -1.178 119.189 120.300 0.112 0.000 2.662 190 Y HA 0.691 5.242 4.550 0.003 0.000 0.335 190 Y C -0.261 175.532 175.900 -0.179 0.000 1.066 190 Y CA -1.198 56.903 58.100 0.000 0.000 1.116 190 Y CB 2.051 40.493 38.460 -0.030 0.000 1.308 190 Y HN 0.394 nan 8.280 nan 0.000 0.502 191 V N 2.747 122.673 119.914 0.019 0.000 2.567 191 V HA 0.426 4.547 4.120 0.002 0.000 0.298 191 V C -0.683 175.373 176.094 -0.063 0.000 1.047 191 V CA -0.734 61.469 62.300 -0.162 0.000 0.880 191 V CB 1.383 33.096 31.823 -0.184 0.000 1.009 191 V HN 0.548 nan 8.190 nan 0.000 0.429 192 L N 3.336 124.514 121.223 -0.075 0.000 2.299 192 L HA 1.018 5.359 4.340 0.002 0.000 0.268 192 L C 1.047 177.899 176.870 -0.029 0.000 1.012 192 L CA -0.014 54.799 54.840 -0.045 0.000 0.816 192 L CB 1.714 43.748 42.059 -0.042 0.000 1.355 192 L HN 0.877 nan 8.230 nan 0.000 0.457 193 G N 0.328 109.117 108.800 -0.018 0.000 2.568 193 G HA2 -0.204 3.757 3.960 0.002 0.000 0.222 193 G HA3 -0.204 3.757 3.960 0.002 0.000 0.222 193 G C -0.439 174.471 174.900 0.016 0.000 1.321 193 G CA -0.415 44.683 45.100 -0.003 0.000 0.893 193 G HN 0.688 nan 8.290 nan 0.000 0.569 194 E N 0.748 120.959 120.200 0.018 0.000 2.452 194 E HA 0.035 4.386 4.350 0.002 0.000 0.261 194 E C 0.267 176.897 176.600 0.049 0.000 0.987 194 E CA -0.179 56.240 56.400 0.032 0.000 0.926 194 E CB 0.104 29.812 29.700 0.015 0.000 0.934 194 E HN 0.590 nan 8.360 nan 0.000 0.452 195 H N 3.923 122.986 119.070 -0.010 0.000 3.004 195 H HA 0.342 4.900 4.556 0.002 0.000 0.267 195 H C -0.028 175.298 175.328 -0.004 0.000 1.165 195 H CA 0.749 56.791 56.048 -0.009 0.000 1.450 195 H CB -0.164 29.595 29.762 -0.005 0.000 1.488 195 H HN 0.719 nan 8.280 nan 0.000 0.478 196 G N 4.225 112.799 108.800 -0.377 0.000 2.356 196 G HA2 -0.216 3.745 3.960 0.002 0.000 0.266 196 G HA3 -0.216 3.745 3.960 0.002 0.000 0.266 196 G C 0.179 174.988 174.900 -0.152 0.000 1.312 196 G CA -0.018 44.890 45.100 -0.319 0.000 0.922 196 G HN 0.469 nan 8.290 nan 0.000 0.480 197 D N 0.137 120.479 120.400 -0.097 0.000 2.149 197 D HA -0.158 4.483 4.640 0.002 0.000 0.194 197 D C 2.506 178.781 176.300 -0.042 0.000 1.001 197 D CA 2.621 56.589 54.000 -0.054 0.000 0.849 197 D CB -0.138 40.644 40.800 -0.031 0.000 0.939 197 D HN 0.704 nan 8.370 nan 0.000 0.449 198 S N -0.152 115.526 115.700 -0.037 0.000 2.710 198 S HA 0.009 4.481 4.470 0.002 0.000 0.224 198 S C 0.370 174.955 174.600 -0.026 0.000 0.948 198 S CA -0.540 57.647 58.200 -0.022 0.000 0.949 198 S CB -0.648 62.545 63.200 -0.011 0.000 0.778 198 S HN 0.343 nan 8.310 nan 0.000 0.498 199 E N 0.624 120.798 120.200 -0.043 0.000 2.442 199 E HA 0.288 4.639 4.350 0.002 0.000 0.260 199 E C -0.673 175.899 176.600 -0.047 0.000 1.148 199 E CA -0.571 55.802 56.400 -0.046 0.000 0.976 199 E CB 0.436 30.099 29.700 -0.062 0.000 0.967 199 E HN 0.142 nan 8.360 nan 0.000 0.454 200 V N 1.630 121.508 119.914 -0.060 0.000 2.769 200 V HA 0.318 4.439 4.120 0.002 0.000 0.312 200 V C -0.192 175.817 176.094 -0.141 0.000 1.061 200 V CA -0.999 61.266 62.300 -0.058 0.000 0.931 200 V CB 1.679 33.487 31.823 -0.025 0.000 1.010 200 V HN 0.526 nan 8.190 nan 0.000 0.433 201 L N 3.365 124.497 121.223 -0.153 0.000 2.325 201 L HA 0.427 4.768 4.340 0.002 0.000 0.281 201 L C 0.188 176.914 176.870 -0.240 0.000 1.004 201 L CA -0.468 54.121 54.840 -0.417 0.000 0.823 201 L CB 1.786 43.503 42.059 -0.571 0.000 1.236 201 L HN 0.502 nan 8.230 nan 0.000 0.415 202 V N 4.431 124.198 119.914 -0.245 0.000 2.159 202 V HA -0.040 4.081 4.120 0.002 0.000 0.296 202 V C 0.903 177.059 176.094 0.104 0.000 1.762 202 V CA 0.187 62.488 62.300 0.001 0.000 1.708 202 V CB -0.762 31.110 31.823 0.081 0.000 1.484 202 V HN 0.773 nan 8.190 nan 0.000 0.512 203 W N 1.710 123.078 121.300 0.112 0.000 2.387 203 W HA -0.179 4.482 4.660 0.002 0.000 0.272 203 W C 2.460 179.039 176.519 0.100 0.000 1.224 203 W CA 1.160 58.603 57.345 0.163 0.000 1.210 203 W CB 0.181 29.708 29.460 0.113 0.000 1.125 203 W HN 0.721 nan 8.180 nan 0.000 0.572 204 S N -2.353 113.534 115.700 0.312 0.000 2.497 204 S HA 0.013 4.484 4.470 0.002 0.000 0.218 204 S C 1.291 175.981 174.600 0.150 0.000 1.023 204 S CA 0.424 58.748 58.200 0.207 0.000 0.913 204 S CB -0.290 63.001 63.200 0.152 0.000 0.800 204 S HN 0.043 nan 8.310 nan 0.000 0.505 205 S N 1.175 116.960 115.700 0.142 0.000 2.602 205 S HA 0.688 5.159 4.470 0.002 0.000 0.240 205 S C 0.441 175.097 174.600 0.094 0.000 0.992 205 S CA -0.216 58.053 58.200 0.114 0.000 0.971 205 S CB 0.144 63.415 63.200 0.118 0.000 0.855 205 S HN 0.673 nan 8.310 nan 0.000 0.481 206 A N 2.380 125.250 122.820 0.083 0.000 2.401 206 A HA 0.553 4.875 4.320 0.002 0.000 0.259 206 A C 0.219 177.793 177.584 -0.017 0.000 1.103 206 A CA -0.538 51.502 52.037 0.004 0.000 0.789 206 A CB 0.218 19.209 19.000 -0.015 0.000 1.035 206 A HN 0.667 nan 8.150 nan 0.000 0.491 207 Q N 1.194 120.958 119.800 -0.059 0.000 2.397 207 Q HA 0.673 5.015 4.340 0.002 0.000 0.275 207 Q C -1.031 174.856 176.000 -0.189 0.000 1.090 207 Q CA -0.979 54.791 55.803 -0.055 0.000 0.809 207 Q CB 1.944 30.700 28.738 0.030 0.000 1.362 207 Q HN 0.227 nan 8.270 nan 0.000 0.431 208 V N 0.085 119.840 119.914 -0.265 0.000 3.539 208 V HA 0.127 4.249 4.120 0.002 0.000 0.262 208 V C -1.359 174.561 176.094 -0.289 0.000 1.381 208 V CA -0.064 61.938 62.300 -0.498 0.000 1.060 208 V CB -0.024 31.185 31.823 -1.024 0.000 0.842 208 V HN 0.824 nan 8.190 nan 0.000 0.445 209 P HA 0.035 nan 4.420 nan 0.000 0.323 209 P C 1.087 178.444 177.300 0.095 0.000 1.374 209 P CA -0.100 63.044 63.100 0.074 0.000 0.798 209 P CB 0.033 31.777 31.700 0.074 0.000 1.763 210 L N -2.110 119.189 121.223 0.126 0.000 2.730 210 L HA -0.330 4.011 4.340 0.002 0.000 0.211 210 L C 2.511 179.448 176.870 0.111 0.000 1.077 210 L CA 2.258 57.164 54.840 0.110 0.000 0.829 210 L CB -2.995 39.107 42.059 0.071 0.000 0.880 210 L HN 0.655 nan 8.230 nan 0.000 0.458 211 E N -0.784 119.489 120.200 0.122 0.000 2.033 211 E HA -0.144 4.208 4.350 0.002 0.000 0.189 211 E C 1.958 178.634 176.600 0.128 0.000 0.979 211 E CA 0.917 57.379 56.400 0.103 0.000 0.802 211 E CB -0.928 28.827 29.700 0.092 0.000 0.763 211 E HN 0.491 nan 8.360 nan 0.000 0.449 212 F N 1.591 121.555 119.950 0.023 0.000 2.250 212 F HA 0.020 4.549 4.527 0.002 0.000 0.301 212 F C 2.410 178.231 175.800 0.035 0.000 1.077 212 F CA 1.529 59.540 58.000 0.020 0.000 1.348 212 F CB -0.276 38.727 39.000 0.006 0.000 1.040 212 F HN 0.267 nan 8.300 nan 0.000 0.509 213 A N 0.132 123.107 122.820 0.258 0.000 1.872 213 A HA -0.122 4.200 4.320 0.002 0.000 0.214 213 A C 2.161 179.775 177.584 0.051 0.000 1.187 213 A CA 1.429 53.591 52.037 0.208 0.000 0.614 213 A CB -0.816 18.340 19.000 0.261 0.000 0.826 213 A HN 0.487 nan 8.150 nan 0.000 0.442 214 E N -0.150 120.073 120.200 0.037 0.000 2.097 214 E HA -0.158 4.193 4.350 0.002 0.000 0.196 214 E C 1.393 177.959 176.600 -0.056 0.000 1.000 214 E CA 1.105 57.505 56.400 0.001 0.000 0.804 214 E CB -0.235 29.470 29.700 0.008 0.000 0.740 214 E HN 0.536 nan 8.360 nan 0.000 0.454 215 A N 0.844 123.596 122.820 -0.113 0.000 2.988 215 A HA 0.238 4.560 4.320 0.002 0.000 0.288 215 A C 1.177 178.585 177.584 -0.292 0.000 1.385 215 A CA -0.108 51.828 52.037 -0.169 0.000 1.001 215 A CB -0.161 18.749 19.000 -0.150 0.000 1.071 215 A HN 0.042 nan 8.150 nan 0.000 0.608 216 R N -1.230 119.119 120.500 -0.251 0.000 2.504 216 R HA 0.290 4.631 4.340 0.002 0.000 0.341 216 R C 0.819 177.035 176.300 -0.140 0.000 0.905 216 R CA 0.996 56.940 56.100 -0.260 0.000 1.133 216 R CB 0.336 30.399 30.300 -0.395 0.000 1.704 216 R HN 0.928 nan 8.270 nan 0.000 0.503 217 G N -0.125 108.614 108.800 -0.101 0.000 2.140 217 G HA2 -0.105 3.856 3.960 0.002 0.000 0.211 217 G HA3 -0.105 3.856 3.960 0.002 0.000 0.211 217 G C -0.111 174.747 174.900 -0.071 0.000 1.013 217 G CA 0.006 45.060 45.100 -0.076 0.000 0.705 217 G HN 0.595 nan 8.290 nan 0.000 0.508 218 A N -0.278 122.526 122.820 -0.027 0.000 2.943 218 A HA 0.864 5.185 4.320 0.002 0.000 0.327 218 A C 0.657 178.348 177.584 0.178 0.000 1.141 218 A CA 0.834 52.884 52.037 0.020 0.000 0.773 218 A CB 0.491 19.471 19.000 -0.033 0.000 1.143 218 A HN 1.998 nan 8.150 nan 0.000 0.463 219 A N 2.660 125.548 122.820 0.112 0.000 3.004 219 A HA 0.339 4.660 4.320 0.002 0.000 0.254 219 A C 0.844 178.510 177.584 0.136 0.000 1.857 219 A CA -0.231 51.866 52.037 0.101 0.000 1.460 219 A CB -0.716 18.313 19.000 0.049 0.000 0.963 219 A HN 1.457 nan 8.150 nan 0.000 0.624 220 L N 1.262 122.611 121.223 0.209 0.000 4.983 220 L HA -0.144 4.197 4.340 0.002 0.000 0.389 220 L C 1.022 177.891 176.870 -0.001 0.000 1.252 220 L CA 1.268 56.154 54.840 0.078 0.000 0.889 220 L CB -2.266 39.781 42.059 -0.020 0.000 1.498 220 L HN 0.748 nan 8.230 nan 0.000 0.525 221 S N 5.100 120.824 115.700 0.039 0.000 2.572 221 S HA 0.168 4.640 4.470 0.002 0.000 0.267 221 S C -1.111 173.440 174.600 -0.081 0.000 1.361 221 S CA -0.391 57.807 58.200 -0.004 0.000 1.009 221 S CB 0.959 64.181 63.200 0.035 0.000 0.888 221 S HN 0.534 nan 8.310 nan 0.000 0.553 222 P HA -0.064 nan 4.420 nan 0.000 0.214 222 P C 1.471 178.711 177.300 -0.100 0.000 1.162 222 P CA 0.895 63.921 63.100 -0.124 0.000 0.874 222 P CB -0.150 31.497 31.700 -0.089 0.000 0.784 223 E N 0.218 120.387 120.200 -0.051 0.000 2.273 223 E HA -0.258 4.093 4.350 0.002 0.000 0.198 223 E C 0.984 177.578 176.600 -0.009 0.000 1.002 223 E CA 1.407 57.793 56.400 -0.024 0.000 0.828 223 E CB -0.553 29.144 29.700 -0.005 0.000 0.747 223 E HN 0.127 nan 8.360 nan 0.000 0.491 224 D N 0.616 121.007 120.400 -0.014 0.000 2.097 224 D HA -0.112 4.529 4.640 0.002 0.000 0.197 224 D C 2.159 178.441 176.300 -0.030 0.000 0.984 224 D CA 0.964 54.967 54.000 0.004 0.000 0.826 224 D CB -0.174 40.634 40.800 0.013 0.000 0.973 224 D HN 0.214 nan 8.370 nan 0.000 0.460 225 R N 0.863 121.281 120.500 -0.137 0.000 2.083 225 R HA -0.066 4.276 4.340 0.002 0.000 0.237 225 R C 2.273 178.592 176.300 0.032 0.000 1.137 225 R CA 1.189 57.183 56.100 -0.177 0.000 0.951 225 R CB -0.711 29.196 30.300 -0.655 0.000 0.851 225 R HN 0.114 nan 8.270 nan 0.000 0.434 226 A N 1.809 124.615 122.820 -0.024 0.000 1.892 226 A HA -0.234 4.087 4.320 0.002 0.000 0.218 226 A C 2.309 179.934 177.584 0.068 0.000 1.188 226 A CA 1.546 53.597 52.037 0.024 0.000 0.631 226 A CB -0.588 18.409 19.000 -0.005 0.000 0.822 226 A HN 0.219 nan 8.150 nan 0.000 0.447 227 R N -0.210 120.328 120.500 0.063 0.000 2.088 227 R HA -0.192 4.149 4.340 0.002 0.000 0.232 227 R C 2.223 178.590 176.300 0.111 0.000 1.136 227 R CA 2.215 58.360 56.100 0.075 0.000 0.926 227 R CB -0.647 29.698 30.300 0.075 0.000 0.837 227 R HN 0.717 nan 8.270 nan 0.000 0.429 228 I N -0.479 120.185 120.570 0.157 0.000 2.394 228 I HA -0.174 3.997 4.170 0.002 0.000 0.251 228 I C 2.003 178.272 176.117 0.254 0.000 1.136 228 I CA 1.816 63.232 61.300 0.193 0.000 1.425 228 I CB -0.564 37.551 38.000 0.192 0.000 1.079 228 I HN 0.159 nan 8.210 nan 0.000 0.425 229 D N 1.400 121.989 120.400 0.316 0.000 2.097 229 D HA -0.268 4.374 4.640 0.002 0.000 0.195 229 D C 2.176 178.566 176.300 0.150 0.000 0.989 229 D CA 2.303 56.480 54.000 0.295 0.000 0.827 229 D CB 0.157 41.149 40.800 0.320 0.000 0.966 229 D HN 0.622 nan 8.370 nan 0.000 0.456 230 E N 0.406 120.668 120.200 0.104 0.000 2.110 230 E HA -0.097 4.254 4.350 0.002 0.000 0.193 230 E C 2.248 178.877 176.600 0.048 0.000 0.988 230 E CA 1.545 57.973 56.400 0.048 0.000 0.804 230 E CB -1.640 28.071 29.700 0.018 0.000 0.745 230 E HN 0.488 nan 8.360 nan 0.000 0.458 231 G N 0.221 109.066 108.800 0.075 0.000 2.475 231 G HA2 -0.164 3.798 3.960 0.002 0.000 0.220 231 G HA3 -0.164 3.798 3.960 0.002 0.000 0.220 231 G C 1.887 176.835 174.900 0.080 0.000 1.125 231 G CA 1.468 46.614 45.100 0.076 0.000 0.755 231 G HN 0.493 nan 8.290 nan 0.000 0.565 232 V N 0.128 120.098 119.914 0.094 0.000 2.446 232 V HA -0.007 4.114 4.120 0.002 0.000 0.244 232 V C 2.793 178.912 176.094 0.042 0.000 1.039 232 V CA 1.579 63.927 62.300 0.079 0.000 1.045 232 V CB -0.327 31.544 31.823 0.080 0.000 0.681 232 V HN 0.279 nan 8.190 nan 0.000 0.459 233 R N 0.103 120.618 120.500 0.026 0.000 2.119 233 R HA 0.030 4.372 4.340 0.002 0.000 0.222 233 R C 1.543 177.847 176.300 0.006 0.000 1.088 233 R CA 0.708 56.807 56.100 -0.001 0.000 0.984 233 R CB -0.055 30.241 30.300 -0.007 0.000 0.884 233 R HN 0.235 nan 8.270 nan 0.000 0.447 234 R N -0.066 120.444 120.500 0.016 0.000 2.696 234 R HA 0.264 4.605 4.340 0.002 0.000 0.355 234 R C 0.763 177.111 176.300 0.080 0.000 1.138 234 R CA -0.004 56.110 56.100 0.022 0.000 1.059 234 R CB 0.600 30.846 30.300 -0.089 0.000 1.380 234 R HN 0.156 nan 8.270 nan 0.000 0.578 235 A N 0.090 122.956 122.820 0.077 0.000 1.929 235 A HA -0.007 4.315 4.320 0.002 0.000 0.216 235 A C 2.017 179.660 177.584 0.099 0.000 1.176 235 A CA 1.581 53.669 52.037 0.086 0.000 0.628 235 A CB -0.230 18.817 19.000 0.078 0.000 0.816 235 A HN 0.362 nan 8.150 nan 0.000 0.444 236 A N -2.026 120.855 122.820 0.102 0.000 2.072 236 A HA 0.118 4.439 4.320 0.002 0.000 0.216 236 A C 1.841 179.485 177.584 0.099 0.000 1.156 236 A CA 1.025 53.112 52.037 0.084 0.000 0.701 236 A CB -0.686 18.356 19.000 0.070 0.000 0.816 236 A HN 0.597 nan 8.150 nan 0.000 0.458 237 Y N 0.812 121.116 120.300 0.007 0.000 1.997 237 Y HA -0.378 4.173 4.550 0.002 0.000 0.265 237 Y C 2.469 178.372 175.900 0.005 0.000 1.193 237 Y CA 2.722 60.825 58.100 0.005 0.000 1.106 237 Y CB -0.358 38.107 38.460 0.008 0.000 0.940 237 Y HN 0.288 nan 8.280 nan 0.000 0.494 238 R N 0.102 120.684 120.500 0.137 0.000 2.152 238 R HA -0.129 4.212 4.340 0.002 0.000 0.232 238 R C 2.183 178.459 176.300 -0.040 0.000 1.117 238 R CA 1.557 57.674 56.100 0.029 0.000 0.981 238 R CB -0.368 29.993 30.300 0.102 0.000 0.870 238 R HN 0.540 nan 8.270 nan 0.000 0.451 239 I N -0.197 120.358 120.570 -0.026 0.000 2.133 239 I HA -0.277 3.894 4.170 0.002 0.000 0.238 239 I C 2.027 178.096 176.117 -0.080 0.000 1.074 239 I CA 1.333 62.604 61.300 -0.049 0.000 1.342 239 I CB -0.314 37.658 38.000 -0.046 0.000 1.053 239 I HN 0.141 nan 8.210 nan 0.000 0.404 240 I N 0.753 121.269 120.570 -0.089 0.000 2.194 240 I HA -0.342 3.830 4.170 0.002 0.000 0.246 240 I C 2.615 178.651 176.117 -0.135 0.000 1.093 240 I CA 1.587 62.827 61.300 -0.100 0.000 1.355 240 I CB -0.492 37.448 38.000 -0.100 0.000 1.046 240 I HN 0.334 nan 8.210 nan 0.000 0.413 241 E N 0.858 120.928 120.200 -0.216 0.000 2.118 241 E HA -0.210 4.141 4.350 0.002 0.000 0.195 241 E C 2.210 178.740 176.600 -0.116 0.000 0.992 241 E CA 1.409 57.675 56.400 -0.224 0.000 0.804 241 E CB -0.127 29.375 29.700 -0.330 0.000 0.741 241 E HN 0.569 nan 8.360 nan 0.000 0.458 242 G N 0.524 109.273 108.800 -0.086 0.000 2.595 242 G HA2 -0.134 3.827 3.960 0.002 0.000 0.213 242 G HA3 -0.134 3.827 3.960 0.002 0.000 0.213 242 G C 1.306 176.185 174.900 -0.035 0.000 1.141 242 G CA 0.651 45.722 45.100 -0.048 0.000 0.806 242 G HN 0.283 nan 8.290 nan 0.000 0.530 243 K N -1.640 118.734 120.400 -0.043 0.000 2.582 243 K HA 0.432 4.753 4.320 0.002 0.000 0.204 243 K C 1.271 177.866 176.600 -0.008 0.000 1.221 243 K CA 0.646 56.922 56.287 -0.019 0.000 1.048 243 K CB 0.627 33.116 32.500 -0.018 0.000 1.011 243 K HN 0.402 nan 8.250 nan 0.000 0.597 244 G N 0.755 109.538 108.800 -0.028 0.000 2.383 244 G HA2 -0.241 3.721 3.960 0.002 0.000 0.229 244 G HA3 -0.241 3.721 3.960 0.002 0.000 0.229 244 G C 0.245 175.141 174.900 -0.007 0.000 1.089 244 G CA 0.009 45.099 45.100 -0.016 0.000 0.640 244 G HN 0.895 nan 8.290 nan 0.000 0.510 245 A N -1.237 121.586 122.820 0.005 0.000 2.581 245 A HA 0.961 5.283 4.320 0.002 0.000 0.290 245 A C -0.102 177.461 177.584 -0.035 0.000 1.119 245 A CA 0.849 52.896 52.037 0.018 0.000 0.670 245 A CB 0.817 19.858 19.000 0.068 0.000 1.280 245 A HN 1.871 nan 8.150 nan 0.000 0.425 246 T N -2.162 112.372 114.554 -0.033 0.000 2.940 246 T HA 0.700 5.051 4.350 0.002 0.000 0.288 246 T C -0.071 174.591 174.700 -0.064 0.000 1.033 246 T CA 0.412 62.421 62.100 -0.151 0.000 1.033 246 T CB 1.232 70.061 68.868 -0.065 0.000 1.079 246 T HN 1.802 nan 8.240 nan 0.000 0.496 247 Y N -2.033 118.212 120.300 -0.091 0.000 2.604 247 Y HA 0.305 4.856 4.550 0.002 0.000 0.304 247 Y C 1.131 177.011 175.900 -0.032 0.000 0.937 247 Y CA -0.747 57.291 58.100 -0.104 0.000 0.999 247 Y CB -0.519 37.830 38.460 -0.185 0.000 1.428 247 Y HN 0.496 nan 8.280 nan 0.000 0.586 248 Y N 2.179 122.468 120.300 -0.018 0.000 2.153 248 Y HA 0.179 4.731 4.550 0.002 0.000 0.289 248 Y C 2.702 178.632 175.900 0.051 0.000 1.127 248 Y CA 1.674 59.820 58.100 0.077 0.000 1.131 248 Y CB -0.982 37.479 38.460 0.001 0.000 0.995 248 Y HN 0.297 nan 8.280 nan 0.000 0.505 249 G N 0.018 108.922 108.800 0.175 0.000 2.459 249 G HA2 -0.294 3.667 3.960 0.002 0.000 0.217 249 G HA3 -0.294 3.667 3.960 0.002 0.000 0.217 249 G C 1.744 176.696 174.900 0.087 0.000 1.183 249 G CA 1.230 46.395 45.100 0.107 0.000 0.776 249 G HN 0.361 nan 8.290 nan 0.000 0.552 250 I N 1.969 122.583 120.570 0.073 0.000 2.361 250 I HA 0.012 4.183 4.170 0.002 0.000 0.251 250 I C 2.705 178.858 176.117 0.060 0.000 1.133 250 I CA 1.466 62.795 61.300 0.048 0.000 1.413 250 I CB -0.732 37.289 38.000 0.034 0.000 1.073 250 I HN 0.100 nan 8.210 nan 0.000 0.424 251 G N -0.090 108.775 108.800 0.109 0.000 2.442 251 G HA2 -0.245 3.716 3.960 0.002 0.000 0.219 251 G HA3 -0.245 3.716 3.960 0.002 0.000 0.219 251 G C 1.693 176.643 174.900 0.084 0.000 1.141 251 G CA 0.756 45.924 45.100 0.113 0.000 0.763 251 G HN 0.595 nan 8.290 nan 0.000 0.554 252 A N 0.594 123.467 122.820 0.089 0.000 1.970 252 A HA 0.311 4.632 4.320 0.002 0.000 0.216 252 A C 2.642 180.242 177.584 0.028 0.000 1.170 252 A CA 1.699 53.771 52.037 0.057 0.000 0.645 252 A CB -0.762 18.275 19.000 0.062 0.000 0.816 252 A HN 0.453 nan 8.150 nan 0.000 0.447 253 G N 0.248 109.064 108.800 0.026 0.000 2.421 253 G HA2 -0.175 3.787 3.960 0.002 0.000 0.216 253 G HA3 -0.175 3.787 3.960 0.002 0.000 0.216 253 G C 1.545 176.421 174.900 -0.040 0.000 1.171 253 G CA 1.029 46.129 45.100 0.001 0.000 0.775 253 G HN 0.391 nan 8.290 nan 0.000 0.543 254 L N 0.835 122.040 121.223 -0.030 0.000 1.971 254 L HA -0.206 4.136 4.340 0.002 0.000 0.215 254 L C 3.436 180.272 176.870 -0.056 0.000 1.072 254 L CA 1.504 56.315 54.840 -0.048 0.000 0.758 254 L CB -0.767 41.278 42.059 -0.023 0.000 0.889 254 L HN 0.334 nan 8.230 nan 0.000 0.433 255 A N -0.225 122.578 122.820 -0.028 0.000 2.084 255 A HA -0.274 4.047 4.320 0.002 0.000 0.221 255 A C 2.313 179.868 177.584 -0.047 0.000 1.161 255 A CA 2.103 54.123 52.037 -0.029 0.000 0.653 255 A CB -0.533 18.462 19.000 -0.007 0.000 0.802 255 A HN 0.347 nan 8.150 nan 0.000 0.457 256 R N -0.266 120.199 120.500 -0.058 0.000 2.100 256 R HA 0.171 4.512 4.340 0.002 0.000 0.220 256 R C 1.832 178.028 176.300 -0.174 0.000 1.091 256 R CA 1.069 57.127 56.100 -0.069 0.000 0.986 256 R CB -0.553 29.734 30.300 -0.023 0.000 0.888 256 R HN 0.503 nan 8.270 nan 0.000 0.444 257 L N -0.319 120.755 121.223 -0.250 0.000 2.056 257 L HA -0.105 4.236 4.340 0.002 0.000 0.207 257 L C 2.173 178.931 176.870 -0.187 0.000 1.078 257 L CA 0.990 55.628 54.840 -0.336 0.000 0.749 257 L CB -0.621 41.260 42.059 -0.297 0.000 0.901 257 L HN -0.001 nan 8.230 nan 0.000 0.433 258 V N 0.353 120.194 119.914 -0.121 0.000 2.380 258 V HA -0.337 3.785 4.120 0.002 0.000 0.251 258 V C 2.725 178.780 176.094 -0.066 0.000 1.063 258 V CA 2.251 64.504 62.300 -0.079 0.000 1.055 258 V CB -0.808 30.980 31.823 -0.060 0.000 0.657 258 V HN 0.497 nan 8.190 nan 0.000 0.455 259 R N 0.644 121.105 120.500 -0.066 0.000 2.061 259 R HA -0.131 4.211 4.340 0.002 0.000 0.230 259 R C 2.381 178.662 176.300 -0.032 0.000 1.140 259 R CA 1.764 57.839 56.100 -0.042 0.000 0.940 259 R CB -0.701 29.582 30.300 -0.028 0.000 0.839 259 R HN 0.393 nan 8.270 nan 0.000 0.429 260 A N 1.183 123.975 122.820 -0.047 0.000 1.958 260 A HA -0.205 4.116 4.320 0.002 0.000 0.221 260 A C 2.230 179.808 177.584 -0.011 0.000 1.178 260 A CA 1.932 53.967 52.037 -0.004 0.000 0.642 260 A CB -0.681 18.288 19.000 -0.052 0.000 0.816 260 A HN 0.478 nan 8.150 nan 0.000 0.453 261 I N -1.488 119.055 120.570 -0.045 0.000 2.333 261 I HA -0.152 4.020 4.170 0.002 0.000 0.246 261 I C 1.974 178.079 176.117 -0.018 0.000 1.106 261 I CA 0.695 61.977 61.300 -0.030 0.000 1.411 261 I CB -0.237 37.736 38.000 -0.044 0.000 1.082 261 I HN 0.210 nan 8.210 nan 0.000 0.420 262 L N 0.593 121.802 121.223 -0.023 0.000 2.456 262 L HA -0.108 4.233 4.340 0.002 0.000 0.224 262 L C 2.121 178.985 176.870 -0.009 0.000 1.148 262 L CA 1.840 56.670 54.840 -0.017 0.000 0.825 262 L CB -0.902 41.143 42.059 -0.022 0.000 0.937 262 L HN 0.403 nan 8.230 nan 0.000 0.450 263 T N -7.038 107.514 114.554 -0.003 0.000 3.091 263 T HA 0.142 4.493 4.350 0.002 0.000 0.277 263 T C 0.812 175.518 174.700 0.011 0.000 0.996 263 T CA 0.228 62.330 62.100 0.004 0.000 0.897 263 T CB 0.057 68.929 68.868 0.006 0.000 1.109 263 T HN 0.096 nan 8.240 nan 0.000 0.534 264 D N 1.744 122.151 120.400 0.012 0.000 2.983 264 D HA -0.231 4.410 4.640 0.002 0.000 0.225 264 D C 0.798 177.114 176.300 0.026 0.000 1.174 264 D CA 1.226 55.236 54.000 0.016 0.000 0.831 264 D CB -1.337 39.470 40.800 0.011 0.000 1.104 264 D HN 0.808 nan 8.370 nan 0.000 0.421 265 E N 0.770 120.993 120.200 0.038 0.000 2.108 265 E HA -0.324 4.028 4.350 0.002 0.000 0.203 265 E C 1.001 177.634 176.600 0.056 0.000 1.022 265 E CA 2.133 58.566 56.400 0.055 0.000 0.823 265 E CB -0.041 29.715 29.700 0.093 0.000 0.744 265 E HN 0.430 nan 8.360 nan 0.000 0.456 266 K N -1.217 119.225 120.400 0.070 0.000 3.339 266 K HA -0.140 4.182 4.320 0.002 0.000 0.299 266 K C 0.105 176.733 176.600 0.046 0.000 1.270 266 K CA 0.258 56.575 56.287 0.051 0.000 0.875 266 K CB -1.781 30.733 32.500 0.022 0.000 1.298 266 K HN 0.432 nan 8.250 nan 0.000 0.485 267 G N -0.086 108.770 108.800 0.092 0.000 2.667 267 G HA2 0.381 4.342 3.960 0.002 0.000 0.250 267 G HA3 0.381 4.342 3.960 0.002 0.000 0.250 267 G C -0.271 174.569 174.900 -0.100 0.000 1.212 267 G CA -0.478 44.601 45.100 -0.035 0.000 0.874 267 G HN 0.052 nan 8.290 nan 0.000 0.561 268 V N 1.028 120.758 119.914 -0.306 0.000 2.370 268 V HA 0.441 4.562 4.120 0.002 0.000 0.279 268 V C -0.987 174.863 176.094 -0.406 0.000 1.029 268 V CA -0.311 61.846 62.300 -0.238 0.000 0.870 268 V CB 0.392 32.112 31.823 -0.172 0.000 0.984 268 V HN 0.570 nan 8.190 nan 0.000 0.451 269 Y N 1.231 121.503 120.300 -0.047 0.000 2.512 269 Y HA 0.437 4.989 4.550 0.002 0.000 0.348 269 Y C 0.755 176.611 175.900 -0.074 0.000 0.990 269 Y CA -1.142 56.943 58.100 -0.025 0.000 1.033 269 Y CB 2.002 40.451 38.460 -0.018 0.000 1.259 269 Y HN 0.613 nan 8.280 nan 0.000 0.461 270 T N 0.568 115.182 114.554 0.099 0.000 3.182 270 T HA 0.473 4.824 4.350 0.002 0.000 0.274 270 T C -0.227 174.484 174.700 0.019 0.000 0.997 270 T CA -0.509 61.595 62.100 0.007 0.000 1.082 270 T CB -1.447 67.430 68.868 0.015 0.000 1.005 270 T HN 0.546 nan 8.240 nan 0.000 0.688 271 V N 0.239 120.153 119.914 -0.001 0.000 2.994 271 V HA 0.783 4.905 4.120 0.002 0.000 0.318 271 V C 0.189 176.267 176.094 -0.026 0.000 1.085 271 V CA -1.131 61.160 62.300 -0.014 0.000 0.998 271 V CB 1.820 33.634 31.823 -0.015 0.000 1.063 271 V HN 0.598 nan 8.190 nan 0.000 0.447 272 S N 1.534 117.223 115.700 -0.018 0.000 2.452 272 S HA 0.813 5.284 4.470 0.002 0.000 0.284 272 S C -0.119 174.485 174.600 0.007 0.000 1.171 272 S CA 0.298 58.495 58.200 -0.005 0.000 1.064 272 S CB 0.020 63.223 63.200 0.005 0.000 0.967 272 S HN 1.700 nan 8.310 nan 0.000 0.484 273 A N 3.797 126.621 122.820 0.007 0.000 2.587 273 A HA 0.668 4.989 4.320 0.002 0.000 0.293 273 A C -1.116 176.495 177.584 0.044 0.000 1.087 273 A CA -0.738 51.313 52.037 0.024 0.000 0.692 273 A CB 0.676 19.671 19.000 -0.008 0.000 1.291 273 A HN 0.734 nan 8.150 nan 0.000 0.407 274 F N 2.815 122.667 119.950 -0.162 0.000 2.519 274 F HA 0.408 4.935 4.527 0.001 0.000 0.375 274 F C 0.519 176.204 175.800 -0.191 0.000 1.084 274 F CA 0.277 58.133 58.000 -0.240 0.000 1.147 274 F CB 0.081 38.725 39.000 -0.594 0.000 1.088 274 F HN 0.467 nan 8.300 nan 0.000 0.555 275 T N 7.228 121.498 114.554 -0.473 0.000 2.824 275 T HA 0.337 4.689 4.350 0.002 0.000 0.280 275 T C -2.031 172.295 174.700 -0.624 0.000 0.995 275 T CA -1.625 60.208 62.100 -0.444 0.000 1.009 275 T CB 1.729 70.485 68.868 -0.186 0.000 0.955 275 T HN 0.241 nan 8.240 nan 0.000 0.452 276 P HA 0.027 nan 4.420 nan 0.000 0.215 276 P C 0.335 177.511 177.300 -0.207 0.000 1.157 276 P CA 0.952 63.828 63.100 -0.374 0.000 0.859 276 P CB 0.362 31.929 31.700 -0.223 0.000 0.786 277 E N -0.231 119.890 120.200 -0.133 0.000 2.256 277 E HA 0.441 4.792 4.350 0.002 0.000 0.268 277 E C -1.840 174.744 176.600 -0.027 0.000 0.877 277 E CA -0.840 55.515 56.400 -0.076 0.000 0.757 277 E CB 2.513 32.170 29.700 -0.073 0.000 1.183 277 E HN -0.212 nan 8.360 nan 0.000 0.418 278 V N 4.512 124.415 119.914 -0.018 0.000 2.610 278 V HA 0.272 4.393 4.120 0.002 0.000 0.298 278 V C -0.667 175.430 176.094 0.004 0.000 1.067 278 V CA -0.415 61.895 62.300 0.018 0.000 0.894 278 V CB 1.394 33.233 31.823 0.027 0.000 1.015 278 V HN 0.782 nan 8.190 nan 0.000 0.432 279 E N 4.567 124.768 120.200 0.002 0.000 2.294 279 E HA -0.262 4.089 4.350 0.002 0.000 0.228 279 E C 1.216 177.811 176.600 -0.008 0.000 1.253 279 E CA 1.556 57.955 56.400 -0.002 0.000 0.716 279 E CB -1.449 28.256 29.700 0.009 0.000 1.184 279 E HN 2.004 nan 8.360 nan 0.000 0.374 280 G N -2.112 106.677 108.800 -0.018 0.000 2.268 280 G HA2 -0.377 3.584 3.960 0.002 0.000 0.240 280 G HA3 -0.377 3.584 3.960 0.002 0.000 0.240 280 G C 0.429 175.319 174.900 -0.016 0.000 1.010 280 G CA 0.039 45.128 45.100 -0.018 0.000 0.618 280 G HN 0.416 nan 8.290 nan 0.000 0.516 281 V N 2.637 122.545 119.914 -0.009 0.000 2.470 281 V HA 0.521 4.642 4.120 0.002 0.000 0.276 281 V C 0.880 176.966 176.094 -0.013 0.000 1.040 281 V CA -0.233 62.065 62.300 -0.003 0.000 1.008 281 V CB 1.135 32.964 31.823 0.009 0.000 0.990 281 V HN 0.337 nan 8.190 nan 0.000 0.477 282 L N 4.502 125.720 121.223 -0.008 0.000 2.421 282 L HA 0.416 4.758 4.340 0.002 0.000 0.263 282 L C 0.696 177.576 176.870 0.016 0.000 1.122 282 L CA 0.243 55.074 54.840 -0.014 0.000 0.804 282 L CB 0.098 42.156 42.059 -0.003 0.000 1.150 282 L HN 0.780 nan 8.230 nan 0.000 0.457 286 S N 4.286 120.110 115.700 0.207 0.000 2.478 286 S HA 0.957 5.428 4.470 0.002 0.000 0.312 286 S C -1.096 173.547 174.600 0.072 0.000 1.094 286 S CA -0.162 58.133 58.200 0.158 0.000 1.081 286 S CB 0.895 64.203 63.200 0.181 0.000 1.007 286 S HN 1.669 nan 8.310 nan 0.000 0.475 287 L N 1.603 122.847 121.223 0.035 0.000 3.020 287 L HA 0.666 5.007 4.340 0.002 0.000 0.273 287 L C -0.734 176.132 176.870 -0.007 0.000 1.018 287 L CA -0.875 53.976 54.840 0.018 0.000 0.950 287 L CB 0.966 43.035 42.059 0.017 0.000 1.510 287 L HN 0.354 nan 8.230 nan 0.000 0.404 288 S N 1.128 116.823 115.700 -0.008 0.000 2.528 288 S HA 0.839 5.311 4.470 0.002 0.000 0.277 288 S C -0.314 174.245 174.600 -0.068 0.000 1.297 288 S CA -0.352 57.830 58.200 -0.029 0.000 1.052 288 S CB 0.175 63.370 63.200 -0.008 0.000 0.917 288 S HN 0.541 nan 8.310 nan 0.000 0.492 289 L N 2.699 123.856 121.223 -0.111 0.000 2.469 289 L HA 0.472 4.813 4.340 0.002 0.000 0.256 289 L C -2.777 173.949 176.870 -0.241 0.000 1.006 289 L CA -2.768 51.957 54.840 -0.191 0.000 0.832 289 L CB 2.649 44.558 42.059 -0.249 0.000 1.421 289 L HN 0.336 nan 8.230 nan 0.000 0.410 290 P HA 0.234 nan 4.420 nan 0.000 0.271 290 P C -1.336 175.781 177.300 -0.305 0.000 1.233 290 P CA 0.020 62.864 63.100 -0.427 0.000 0.764 290 P CB 0.419 31.683 31.700 -0.726 0.000 0.825 291 R N 2.773 123.163 120.500 -0.182 0.000 2.837 291 R HA 0.536 4.877 4.340 0.002 0.000 0.271 291 R C -0.586 175.686 176.300 -0.047 0.000 0.993 291 R CA -1.191 54.837 56.100 -0.120 0.000 0.931 291 R CB 1.556 31.805 30.300 -0.085 0.000 1.206 291 R HN 0.294 nan 8.270 nan 0.000 0.474 292 I N 2.767 123.314 120.570 -0.037 0.000 2.294 292 I HA 0.079 4.251 4.170 0.002 0.000 0.295 292 I C -0.333 175.807 176.117 0.039 0.000 1.098 292 I CA -0.240 61.062 61.300 0.003 0.000 1.277 292 I CB 0.519 38.512 38.000 -0.012 0.000 1.434 292 I HN 0.219 nan 8.210 nan 0.000 0.498 293 L N 7.269 128.555 121.223 0.105 0.000 2.313 293 L HA 0.758 5.099 4.340 0.002 0.000 0.282 293 L C 0.414 177.321 176.870 0.062 0.000 1.092 293 L CA 0.521 55.409 54.840 0.080 0.000 0.831 293 L CB 0.237 42.347 42.059 0.085 0.000 1.159 293 L HN 0.591 nan 8.230 nan 0.000 0.442 294 G N 2.820 111.636 108.800 0.028 0.000 3.015 294 G HA2 0.565 4.527 3.960 0.002 0.000 0.281 294 G HA3 0.565 4.527 3.960 0.002 0.000 0.281 294 G C 0.171 175.077 174.900 0.009 0.000 1.386 294 G CA -0.209 44.904 45.100 0.022 0.000 0.959 294 G HN 0.833 nan 8.290 nan 0.000 0.522 295 A N -1.216 121.609 122.820 0.009 0.000 2.172 295 A HA 0.319 4.640 4.320 0.002 0.000 0.216 295 A C 1.736 179.322 177.584 0.004 0.000 1.154 295 A CA 1.761 53.800 52.037 0.003 0.000 0.701 295 A CB -0.227 18.776 19.000 0.004 0.000 0.789 295 A HN 1.380 nan 8.150 nan 0.000 0.465 296 G N -1.190 107.614 108.800 0.008 0.000 4.222 296 G HA2 0.529 4.490 3.960 0.002 0.000 0.301 296 G HA3 0.529 4.490 3.960 0.002 0.000 0.301 296 G C 0.660 175.568 174.900 0.014 0.000 1.171 296 G CA 0.437 45.543 45.100 0.011 0.000 0.937 296 G HN 1.410 nan 8.290 nan 0.000 0.557 297 G N -0.581 108.224 108.800 0.008 0.000 2.681 297 G HA2 0.081 4.042 3.960 0.002 0.000 0.220 297 G HA3 0.081 4.042 3.960 0.002 0.000 0.220 297 G C 0.246 175.151 174.900 0.009 0.000 1.353 297 G CA -0.076 45.030 45.100 0.009 0.000 0.872 297 G HN 1.613 nan 8.290 nan 0.000 0.557 298 V N 0.166 120.085 119.914 0.007 0.000 2.485 298 V HA 0.599 4.721 4.120 0.002 0.000 0.287 298 V C 0.582 176.676 176.094 0.000 0.000 1.022 298 V CA 0.968 63.269 62.300 0.001 0.000 1.067 298 V CB 0.482 32.297 31.823 -0.012 0.000 0.967 298 V HN 1.291 nan 8.190 nan 0.000 0.479 302 T N -0.117 114.389 114.554 -0.080 0.000 2.909 302 T HA 0.752 5.103 4.350 0.002 0.000 0.299 302 T C -0.508 174.030 174.700 -0.270 0.000 1.073 302 T CA -0.398 61.566 62.100 -0.227 0.000 0.999 302 T CB 1.796 70.485 68.868 -0.298 0.000 1.098 302 T HN 1.691 nan 8.240 nan 0.000 0.477 303 V N 1.462 121.106 119.914 -0.451 0.000 2.823 303 V HA 0.842 4.963 4.120 0.002 0.000 0.312 303 V C -2.216 173.580 176.094 -0.497 0.000 1.072 303 V CA -0.887 61.239 62.300 -0.291 0.000 0.937 303 V CB 1.693 33.426 31.823 -0.150 0.000 1.013 303 V HN 0.828 nan 8.190 nan 0.000 0.430 304 Y N 5.000 125.260 120.300 -0.066 0.000 2.332 304 Y HA 0.745 5.297 4.550 0.002 0.000 0.326 304 Y C -1.941 173.945 175.900 -0.023 0.000 0.978 304 Y CA -2.510 55.559 58.100 -0.052 0.000 1.205 304 Y CB 0.895 39.330 38.460 -0.042 0.000 1.131 304 Y HN 0.661 nan 8.280 nan 0.000 0.462 305 P HA 0.198 nan 4.420 nan 0.000 0.274 305 P C -0.522 176.842 177.300 0.106 0.000 1.237 305 P CA -0.623 62.541 63.100 0.108 0.000 0.793 305 P CB 1.105 32.885 31.700 0.132 0.000 0.977 306 S N 1.188 116.944 115.700 0.095 0.000 2.481 306 S HA 0.171 4.642 4.470 0.002 0.000 0.282 306 S C 0.538 175.187 174.600 0.081 0.000 1.243 306 S CA -0.548 57.699 58.200 0.078 0.000 1.078 306 S CB -0.362 62.879 63.200 0.069 0.000 0.916 306 S HN 0.279 nan 8.310 nan 0.000 0.495 307 L N 2.576 123.841 121.223 0.071 0.000 3.011 307 L HA 0.712 5.053 4.340 0.002 0.000 0.185 307 L C 0.955 177.863 176.870 0.063 0.000 1.457 307 L CA 0.185 55.068 54.840 0.070 0.000 1.482 307 L CB 0.343 42.438 42.059 0.060 0.000 2.432 307 L HN 1.057 nan 8.230 nan 0.000 0.546 308 S N -2.275 113.459 115.700 0.057 0.000 2.776 308 S HA 0.546 5.017 4.470 0.002 0.000 0.292 308 S C -2.443 172.179 174.600 0.036 0.000 1.187 308 S CA -0.748 57.481 58.200 0.047 0.000 0.834 308 S CB 1.070 64.304 63.200 0.056 0.000 1.199 308 S HN 0.298 nan 8.310 nan 0.000 0.514 309 P HA -0.028 nan 4.420 nan 0.000 0.216 309 P C 0.847 178.161 177.300 0.024 0.000 1.153 309 P CA 1.517 64.630 63.100 0.022 0.000 0.848 309 P CB -0.128 31.582 31.700 0.016 0.000 0.787 310 E N 0.586 120.803 120.200 0.029 0.000 2.015 310 E HA -0.172 4.179 4.350 0.002 0.000 0.191 310 E C 2.142 178.766 176.600 0.040 0.000 0.991 310 E CA 1.243 57.661 56.400 0.031 0.000 0.802 310 E CB -0.946 28.773 29.700 0.033 0.000 0.759 310 E HN 0.422 nan 8.360 nan 0.000 0.447 311 E N 0.827 121.060 120.200 0.054 0.000 2.033 311 E HA -0.283 4.068 4.350 0.002 0.000 0.199 311 E C 2.313 178.937 176.600 0.040 0.000 1.011 311 E CA 1.226 57.660 56.400 0.056 0.000 0.815 311 E CB -0.355 29.388 29.700 0.071 0.000 0.755 311 E HN 0.126 nan 8.360 nan 0.000 0.451 312 R N 0.929 121.451 120.500 0.037 0.000 2.112 312 R HA -0.248 4.094 4.340 0.002 0.000 0.242 312 R C 2.432 178.745 176.300 0.023 0.000 1.137 312 R CA 2.105 58.222 56.100 0.029 0.000 0.944 312 R CB -0.161 30.154 30.300 0.025 0.000 0.857 312 R HN 0.102 nan 8.270 nan 0.000 0.435 313 E N 0.001 120.213 120.200 0.021 0.000 2.051 313 E HA -0.173 4.178 4.350 0.002 0.000 0.192 313 E C 1.718 178.328 176.600 0.017 0.000 0.991 313 E CA 1.684 58.094 56.400 0.016 0.000 0.799 313 E CB -0.277 29.432 29.700 0.015 0.000 0.748 313 E HN 0.430 nan 8.360 nan 0.000 0.449 314 A N 1.121 123.953 122.820 0.021 0.000 1.884 314 A HA -0.246 4.075 4.320 0.002 0.000 0.219 314 A C 2.395 179.988 177.584 0.015 0.000 1.197 314 A CA 1.840 53.889 52.037 0.019 0.000 0.637 314 A CB -1.073 17.942 19.000 0.026 0.000 0.827 314 A HN 0.447 nan 8.150 nan 0.000 0.450 315 L N -1.314 119.919 121.223 0.017 0.000 2.027 315 L HA -0.177 4.164 4.340 0.002 0.000 0.206 315 L C 2.840 179.719 176.870 0.015 0.000 1.074 315 L CA 1.874 56.723 54.840 0.014 0.000 0.745 315 L CB -0.407 41.663 42.059 0.019 0.000 0.898 315 L HN 0.529 nan 8.230 nan 0.000 0.433 316 R N -0.147 120.363 120.500 0.015 0.000 2.097 316 R HA -0.234 4.107 4.340 0.002 0.000 0.236 316 R C 2.420 178.729 176.300 0.014 0.000 1.135 316 R CA 1.927 58.035 56.100 0.013 0.000 0.934 316 R CB -0.229 30.078 30.300 0.011 0.000 0.846 316 R HN 0.295 nan 8.270 nan 0.000 0.431 317 R N -0.353 120.155 120.500 0.014 0.000 2.120 317 R HA -0.099 4.242 4.340 0.002 0.000 0.234 317 R C 2.528 178.837 176.300 0.016 0.000 1.123 317 R CA 1.464 57.573 56.100 0.014 0.000 0.975 317 R CB -0.251 30.056 30.300 0.013 0.000 0.866 317 R HN 0.224 nan 8.270 nan 0.000 0.446 318 S N 0.218 115.926 115.700 0.014 0.000 2.356 318 S HA -0.157 4.314 4.470 0.002 0.000 0.223 318 S C 2.014 176.626 174.600 0.019 0.000 1.032 318 S CA 1.332 59.540 58.200 0.013 0.000 1.005 318 S CB -0.120 63.085 63.200 0.008 0.000 0.867 318 S HN 0.452 nan 8.310 nan 0.000 0.449 319 A N 1.870 124.702 122.820 0.020 0.000 1.877 319 A HA -0.165 4.156 4.320 0.002 0.000 0.216 319 A C 2.001 179.605 177.584 0.033 0.000 1.186 319 A CA 1.928 53.980 52.037 0.025 0.000 0.620 319 A CB -1.052 17.960 19.000 0.021 0.000 0.822 319 A HN 0.891 nan 8.150 nan 0.000 0.443 320 E N -0.188 120.030 120.200 0.029 0.000 2.110 320 E HA -0.123 4.229 4.350 0.002 0.000 0.193 320 E C 1.808 178.432 176.600 0.041 0.000 0.988 320 E CA 1.555 57.975 56.400 0.034 0.000 0.804 320 E CB -0.840 28.875 29.700 0.025 0.000 0.745 320 E HN 0.577 nan 8.360 nan 0.000 0.458 321 I N 0.965 121.555 120.570 0.034 0.000 2.850 321 I HA 0.005 4.176 4.170 0.002 0.000 0.266 321 I C 2.216 178.358 176.117 0.042 0.000 1.257 321 I CA 1.194 62.515 61.300 0.035 0.000 1.465 321 I CB -0.958 37.056 38.000 0.024 0.000 1.091 321 I HN 0.214 nan 8.210 nan 0.000 0.467 322 L N -1.009 120.242 121.223 0.048 0.000 2.262 322 L HA 0.009 4.350 4.340 0.002 0.000 0.197 322 L C 2.578 179.498 176.870 0.083 0.000 1.073 322 L CA 1.216 56.089 54.840 0.056 0.000 0.800 322 L CB -0.431 41.659 42.059 0.051 0.000 0.987 322 L HN 0.495 nan 8.230 nan 0.000 0.470 323 K N 0.438 120.893 120.400 0.092 0.000 2.281 323 K HA -0.240 4.081 4.320 0.002 0.000 0.203 323 K C 2.007 178.697 176.600 0.150 0.000 1.046 323 K CA 1.431 57.794 56.287 0.126 0.000 0.938 323 K CB 0.043 32.607 32.500 0.106 0.000 0.737 323 K HN 0.204 nan 8.250 nan 0.000 0.458 324 E N 0.816 121.088 120.200 0.119 0.000 2.158 324 E HA -0.119 4.232 4.350 0.002 0.000 0.191 324 E C 1.610 178.291 176.600 0.136 0.000 0.982 324 E CA 1.217 57.698 56.400 0.135 0.000 0.823 324 E CB -0.098 29.658 29.700 0.093 0.000 0.766 324 E HN 0.375 nan 8.360 nan 0.000 0.468 325 A N 1.175 124.057 122.820 0.103 0.000 2.014 325 A HA 0.154 4.475 4.320 0.002 0.000 0.218 325 A C 2.363 180.013 177.584 0.110 0.000 1.163 325 A CA 1.585 53.672 52.037 0.083 0.000 0.652 325 A CB -0.443 18.589 19.000 0.054 0.000 0.808 325 A HN 0.393 nan 8.150 nan 0.000 0.449 326 A N -0.931 121.980 122.820 0.152 0.000 1.843 326 A HA 0.117 4.439 4.320 0.002 0.000 0.213 326 A C 1.994 179.745 177.584 0.277 0.000 1.202 326 A CA 1.324 53.486 52.037 0.208 0.000 0.607 326 A CB -0.790 18.331 19.000 0.203 0.000 0.847 326 A HN 0.685 nan 8.150 nan 0.000 0.445 327 F N 1.333 121.360 119.950 0.128 0.000 2.216 327 F HA -0.024 4.504 4.527 0.002 0.000 0.300 327 F C 2.350 178.183 175.800 0.055 0.000 1.085 327 F CA 0.945 58.998 58.000 0.088 0.000 1.326 327 F CB -0.342 38.698 39.000 0.066 0.000 1.027 327 F HN 0.242 nan 8.300 nan 0.000 0.497 328 A N 0.579 123.381 122.820 -0.030 0.000 1.858 328 A HA -0.187 4.134 4.320 0.002 0.000 0.216 328 A C 2.073 179.566 177.584 -0.150 0.000 1.190 328 A CA 1.743 53.702 52.037 -0.130 0.000 0.617 328 A CB -1.341 17.668 19.000 0.015 0.000 0.827 328 A HN 0.469 nan 8.150 nan 0.000 0.443 329 L N -0.870 120.342 121.223 -0.018 0.000 2.362 329 L HA 0.195 4.537 4.340 0.002 0.000 0.219 329 L C 1.252 178.076 176.870 -0.077 0.000 1.134 329 L CA 1.653 56.515 54.840 0.037 0.000 0.807 329 L CB -0.428 41.744 42.059 0.188 0.000 0.927 329 L HN 0.882 nan 8.230 nan 0.000 0.447 330 G N -2.024 106.646 108.800 -0.217 0.000 2.327 330 G HA2 -0.188 3.774 3.960 0.002 0.000 0.159 330 G HA3 -0.188 3.774 3.960 0.002 0.000 0.159 330 G C -0.217 174.268 174.900 -0.691 0.000 1.056 330 G CA -0.089 44.710 45.100 -0.501 0.000 0.751 330 G HN 0.220 nan 8.290 nan 0.000 0.488 331 F N 0.000 119.943 119.950 -0.012 0.000 2.286 331 F HA 0.000 4.528 4.527 0.002 0.000 0.279 331 F CA 0.000 58.026 58.000 0.043 0.000 1.383 331 F CB 0.000 39.005 39.000 0.009 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574