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 3fp0_1_A DATA FIRST_RESID 5 DATA SEQUENCE SSSALPPLVP ALYRWKSTGS SGRQVQRRCV GAEAIVGLEE KNRRALYDLY DATA SEQUENCE IATSLRNIAP ASTLLTLQNL KEMFELALLD ARFEHPECAC TVSWDDEVPA DATA SEQUENCE IITYESPESN ESARDWARGC IHVQPTAKSA LDLWSEMEEG RAAANDNTPS DATA SEQUENCE KSIELFLLSD VSTDSTPIPQ DATVEILFHS NHLFWDGIGC RKFVGDLFRL DATA SEQUENCE VGSYIGRXDS REMKKIQWGQ EIKNLSPPVV DSLKLDINTL GSEFDDKCTE DATA SEQUENCE YTSALVANYK SRGMKFQPGL ALPRCVIHKL SADESIDIVK AVKTRLGPGF DATA SEQUENCE TISHLTQAAI VLALLDHLKX XXLSDDEVFI SPTSVDGRRW LREDIASNFY DATA SEQUENCE AMCQTAAVVR IENLKSITVS HKDEKELQVR ALESACRNIK KSYRQWLENP DATA SEQUENCE FLQALGLRVH NFEASYLHAK PIPFEGEANP LFISDGINER FIPHEIKQTA DATA SEQUENCE TGENVLSVES IDFVVNQSLP YLAIRLDSWR DASTLNIIYN DANYTEAEVQ DATA SEQUENCE KYLQSIVEFM LAFRL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.610 174.600 0.017 0.000 1.055 5 S CA 0.000 58.209 58.200 0.016 0.000 1.107 5 S CB 0.000 63.207 63.200 0.012 0.000 0.593 6 S N 2.126 117.837 115.700 0.018 0.000 2.592 6 S HA 0.562 5.037 4.470 0.008 0.000 0.271 6 S C 1.248 175.861 174.600 0.022 0.000 1.326 6 S CA 0.373 58.583 58.200 0.017 0.000 1.024 6 S CB 1.394 64.602 63.200 0.014 0.000 0.921 6 S HN 0.918 nan 8.310 nan 0.000 0.527 7 S N 2.869 118.580 115.700 0.019 0.000 2.528 7 S HA 0.333 4.808 4.470 0.008 0.000 0.219 7 S C 0.836 175.449 174.600 0.022 0.000 0.985 7 S CA 0.098 58.313 58.200 0.025 0.000 0.914 7 S CB -0.592 62.619 63.200 0.019 0.000 0.776 7 S HN 1.071 nan 8.310 nan 0.000 0.526 8 A N 2.068 124.894 122.820 0.009 0.000 2.466 8 A HA 0.425 4.750 4.320 0.008 0.000 0.238 8 A C 0.424 178.008 177.584 -0.000 0.000 1.074 8 A CA -0.494 51.537 52.037 -0.010 0.000 0.774 8 A CB -0.141 18.850 19.000 -0.015 0.000 1.015 8 A HN 0.615 nan 8.150 nan 0.000 0.498 9 L N 2.341 123.539 121.223 -0.043 0.000 2.628 9 L HA 0.064 4.409 4.340 0.008 0.000 0.274 9 L C -1.768 175.109 176.870 0.012 0.000 1.209 9 L CA -1.065 53.750 54.840 -0.041 0.000 0.930 9 L CB 0.313 42.276 42.059 -0.160 0.000 1.183 9 L HN 0.490 nan 8.230 nan 0.000 0.492 10 P HA 0.047 nan 4.420 nan 0.000 0.265 10 P C -2.378 174.965 177.300 0.071 0.000 1.187 10 P CA -0.654 62.492 63.100 0.076 0.000 0.766 10 P CB -0.002 31.762 31.700 0.106 0.000 0.820 11 P HA 0.175 nan 4.420 nan 0.000 0.276 11 P C -0.786 176.590 177.300 0.128 0.000 1.252 11 P CA -0.150 63.009 63.100 0.098 0.000 0.802 11 P CB 0.862 32.607 31.700 0.075 0.000 1.035 12 L N 1.192 122.508 121.223 0.155 0.000 2.265 12 L HA 0.491 4.836 4.340 0.008 0.000 0.288 12 L C 1.338 178.283 176.870 0.125 0.000 1.058 12 L CA -0.097 54.859 54.840 0.194 0.000 0.809 12 L CB 0.439 42.605 42.059 0.178 0.000 1.179 12 L HN 0.464 nan 8.230 nan 0.000 0.429 13 V N 2.214 122.180 119.914 0.086 0.000 3.999 13 V HA -0.199 3.926 4.120 0.008 0.000 0.241 13 V C -1.779 174.252 176.094 -0.105 0.000 1.234 13 V CA 0.557 62.877 62.300 0.034 0.000 1.501 13 V CB -2.245 29.677 31.823 0.166 0.000 1.007 13 V HN 0.609 nan 8.190 nan 0.000 1.296 14 P HA -0.056 nan 4.420 nan 0.000 0.214 14 P C 1.909 179.171 177.300 -0.065 0.000 1.163 14 P CA 2.953 66.106 63.100 0.088 0.000 0.883 14 P CB 0.013 31.750 31.700 0.062 0.000 0.788 15 A N -0.332 122.429 122.820 -0.099 0.000 1.958 15 A HA -0.240 4.085 4.320 0.008 0.000 0.221 15 A C 2.263 179.720 177.584 -0.212 0.000 1.178 15 A CA 1.675 53.644 52.037 -0.112 0.000 0.642 15 A CB -1.859 17.092 19.000 -0.082 0.000 0.816 15 A HN 0.174 nan 8.150 nan 0.000 0.453 16 L N -1.873 119.097 121.223 -0.421 0.000 2.187 16 L HA -0.200 4.144 4.340 0.008 0.000 0.213 16 L C 1.514 178.052 176.870 -0.554 0.000 1.100 16 L CA 1.359 55.848 54.840 -0.585 0.000 0.765 16 L CB -0.194 41.326 42.059 -0.899 0.000 0.904 16 L HN 0.629 nan 8.230 nan 0.000 0.437 17 Y N -1.038 119.221 120.300 -0.069 0.000 2.485 17 Y HA 0.241 4.796 4.550 0.008 0.000 0.260 17 Y C 0.882 176.668 175.900 -0.190 0.000 1.173 17 Y CA -0.656 57.370 58.100 -0.123 0.000 1.252 17 Y CB -0.200 38.197 38.460 -0.105 0.000 1.123 17 Y HN -0.007 nan 8.280 nan 0.000 0.524 18 R N -0.778 119.689 120.500 -0.055 0.000 2.528 18 R HA 0.168 4.513 4.340 0.008 0.000 0.271 18 R C -0.823 175.446 176.300 -0.050 0.000 1.056 18 R CA -0.756 55.309 56.100 -0.058 0.000 1.117 18 R CB 0.605 30.916 30.300 0.018 0.000 1.085 18 R HN 0.217 nan 8.270 nan 0.000 0.530 19 W N 0.801 122.121 121.300 0.033 0.000 2.264 19 W HA 0.034 4.698 4.660 0.007 0.000 0.331 19 W C 0.699 177.222 176.519 0.006 0.000 1.364 19 W CA 0.127 57.481 57.345 0.015 0.000 1.253 19 W CB 0.556 30.020 29.460 0.006 0.000 1.215 19 W HN 0.107 nan 8.180 nan 0.000 0.561 20 K N 3.053 123.622 120.400 0.282 0.000 2.471 20 K HA 0.388 4.713 4.320 0.008 0.000 0.252 20 K C -0.520 176.151 176.600 0.118 0.000 0.938 20 K CA -0.788 55.586 56.287 0.146 0.000 0.796 20 K CB 1.380 33.932 32.500 0.087 0.000 1.161 20 K HN 0.427 nan 8.250 nan 0.000 0.425 21 S N 2.112 117.855 115.700 0.071 0.000 2.533 21 S HA 0.064 4.539 4.470 0.008 0.000 0.282 21 S C 1.303 175.918 174.600 0.026 0.000 1.304 21 S CA 0.248 58.469 58.200 0.034 0.000 1.063 21 S CB 1.005 64.214 63.200 0.015 0.000 0.881 21 S HN 0.874 nan 8.310 nan 0.000 0.493 22 T N -0.414 114.148 114.554 0.013 0.000 3.092 22 T HA 0.494 4.848 4.350 0.008 0.000 0.258 22 T C 0.624 175.321 174.700 -0.006 0.000 1.031 22 T CA 0.063 62.166 62.100 0.006 0.000 0.925 22 T CB 0.119 68.989 68.868 0.002 0.000 1.036 22 T HN 0.716 nan 8.240 nan 0.000 0.544 23 G N 0.527 109.321 108.800 -0.010 0.000 2.606 23 G HA2 0.439 4.404 3.960 0.008 0.000 0.300 23 G HA3 0.439 4.404 3.960 0.008 0.000 0.300 23 G C 0.438 175.330 174.900 -0.013 0.000 1.360 23 G CA -0.049 45.043 45.100 -0.014 0.000 0.783 23 G HN 0.168 nan 8.290 nan 0.000 0.484 24 S N -0.994 114.698 115.700 -0.013 0.000 2.461 24 S HA -0.073 4.401 4.470 0.008 0.000 0.228 24 S C 2.333 176.926 174.600 -0.012 0.000 1.005 24 S CA 1.802 59.996 58.200 -0.010 0.000 0.942 24 S CB -0.270 62.925 63.200 -0.008 0.000 0.776 24 S HN 1.371 nan 8.310 nan 0.000 0.514 25 S N 1.058 116.747 115.700 -0.017 0.000 2.428 25 S HA 0.319 4.794 4.470 0.008 0.000 0.230 25 S C 1.901 176.490 174.600 -0.019 0.000 1.014 25 S CA 0.880 59.070 58.200 -0.017 0.000 0.957 25 S CB -1.004 62.182 63.200 -0.023 0.000 0.784 25 S HN 1.487 nan 8.310 nan 0.000 0.499 26 G N 1.524 110.311 108.800 -0.023 0.000 2.176 26 G HA2 -0.302 3.662 3.960 0.008 0.000 0.253 26 G HA3 -0.302 3.662 3.960 0.008 0.000 0.253 26 G C 0.964 175.840 174.900 -0.039 0.000 0.979 26 G CA 0.359 45.444 45.100 -0.026 0.000 0.641 26 G HN 0.534 nan 8.290 nan 0.000 0.530 27 R N -0.029 120.443 120.500 -0.047 0.000 2.189 27 R HA 0.098 4.442 4.340 0.008 0.000 0.218 27 R C 1.405 177.635 176.300 -0.117 0.000 1.074 27 R CA 1.175 57.233 56.100 -0.070 0.000 0.991 27 R CB 0.118 30.374 30.300 -0.075 0.000 0.883 27 R HN 0.562 nan 8.270 nan 0.000 0.457 28 Q N 1.065 120.804 119.800 -0.100 0.000 2.316 28 Q HA 0.382 4.727 4.340 0.008 0.000 0.264 28 Q C -1.253 174.716 176.000 -0.051 0.000 0.987 28 Q CA -0.664 55.072 55.803 -0.112 0.000 0.852 28 Q CB 1.925 30.599 28.738 -0.106 0.000 1.287 28 Q HN 0.007 nan 8.270 nan 0.000 0.448 29 V N 0.980 120.875 119.914 -0.031 0.000 2.914 29 V HA 0.751 4.876 4.120 0.008 0.000 0.314 29 V C -1.231 174.983 176.094 0.200 0.000 1.084 29 V CA -0.762 61.575 62.300 0.062 0.000 0.963 29 V CB 1.668 33.476 31.823 -0.025 0.000 1.025 29 V HN 0.968 nan 8.190 nan 0.000 0.432 30 Q N 2.591 122.571 119.800 0.300 0.000 2.501 30 Q HA 0.840 5.185 4.340 0.008 0.000 0.288 30 Q C -1.188 174.966 176.000 0.256 0.000 1.051 30 Q CA -1.256 54.729 55.803 0.304 0.000 0.788 30 Q CB 2.932 31.743 28.738 0.121 0.000 1.469 30 Q HN 1.019 nan 8.270 nan 0.000 0.416 31 R N 0.101 120.629 120.500 0.047 0.000 2.668 31 R HA 0.643 4.988 4.340 0.008 0.000 0.272 31 R C -1.430 174.805 176.300 -0.110 0.000 1.019 31 R CA -1.146 54.867 56.100 -0.145 0.000 0.894 31 R CB 1.608 31.579 30.300 -0.549 0.000 1.228 31 R HN 0.607 nan 8.270 nan 0.000 0.460 32 R N 1.881 122.348 120.500 -0.054 0.000 2.316 32 R HA 0.166 4.510 4.340 0.008 0.000 0.314 32 R C 0.044 176.367 176.300 0.037 0.000 1.069 32 R CA -0.265 55.837 56.100 0.004 0.000 0.959 32 R CB -0.015 30.316 30.300 0.051 0.000 0.987 32 R HN 0.851 nan 8.270 nan 0.000 0.446 33 C N 2.606 121.887 119.300 -0.032 0.000 2.649 33 C HA 0.706 5.170 4.460 0.008 0.000 0.377 33 C C 0.337 175.276 174.990 -0.085 0.000 1.321 33 C CA -0.819 58.150 59.018 -0.081 0.000 2.368 33 C CB 0.508 28.180 27.740 -0.113 0.000 2.597 33 C HN 0.638 nan 8.230 nan 0.000 0.678 34 V N 3.586 123.383 119.914 -0.196 0.000 2.971 34 V HA 0.748 4.873 4.120 0.008 0.000 0.309 34 V C 0.756 176.728 176.094 -0.204 0.000 1.130 34 V CA 1.358 63.439 62.300 -0.364 0.000 0.964 34 V CB 1.418 32.753 31.823 -0.813 0.000 1.029 34 V HN 2.440 nan 8.190 nan 0.000 0.427 35 G N 4.420 113.126 108.800 -0.156 0.000 2.574 35 G HA2 -0.128 3.837 3.960 0.008 0.000 0.286 35 G HA3 -0.128 3.837 3.960 0.008 0.000 0.286 35 G C 1.223 176.137 174.900 0.024 0.000 1.212 35 G CA 0.736 45.824 45.100 -0.021 0.000 0.979 35 G HN 2.251 nan 8.290 nan 0.000 0.557 36 A N -0.445 122.390 122.820 0.025 0.000 2.076 36 A HA 0.044 4.369 4.320 0.008 0.000 0.220 36 A C 2.102 179.612 177.584 -0.124 0.000 1.160 36 A CA 2.391 54.335 52.037 -0.154 0.000 0.653 36 A CB -0.572 18.293 19.000 -0.225 0.000 0.801 36 A HN 0.799 nan 8.150 nan 0.000 0.455 37 E N -0.229 119.921 120.200 -0.083 0.000 2.118 37 E HA -0.151 4.203 4.350 0.008 0.000 0.195 37 E C 2.202 178.767 176.600 -0.058 0.000 0.992 37 E CA 1.043 57.389 56.400 -0.090 0.000 0.804 37 E CB -0.269 29.371 29.700 -0.100 0.000 0.741 37 E HN 0.670 nan 8.360 nan 0.000 0.458 38 A N 0.767 123.567 122.820 -0.033 0.000 2.014 38 A HA -0.096 4.228 4.320 0.008 0.000 0.218 38 A C 2.084 179.695 177.584 0.046 0.000 1.163 38 A CA 0.699 52.745 52.037 0.015 0.000 0.652 38 A CB -0.361 18.652 19.000 0.022 0.000 0.808 38 A HN 0.114 nan 8.150 nan 0.000 0.449 39 I N 0.250 120.833 120.570 0.022 0.000 2.133 39 I HA -0.206 3.968 4.170 0.008 0.000 0.238 39 I C 2.489 178.670 176.117 0.106 0.000 1.074 39 I CA 1.634 62.969 61.300 0.059 0.000 1.342 39 I CB -0.475 37.529 38.000 0.006 0.000 1.053 39 I HN 0.292 nan 8.210 nan 0.000 0.404 40 V N -0.750 119.196 119.914 0.054 0.000 2.759 40 V HA -0.030 4.095 4.120 0.008 0.000 0.256 40 V C 2.049 178.220 176.094 0.129 0.000 1.080 40 V CA 1.790 64.161 62.300 0.118 0.000 1.101 40 V CB -1.609 30.203 31.823 -0.018 0.000 0.698 40 V HN 0.453 nan 8.190 nan 0.000 0.477 41 G N -0.069 108.797 108.800 0.109 0.000 2.985 41 G HA2 0.220 4.185 3.960 0.008 0.000 0.209 41 G HA3 0.220 4.185 3.960 0.008 0.000 0.209 41 G C 0.598 175.732 174.900 0.390 0.000 1.165 41 G CA -0.444 44.778 45.100 0.203 0.000 0.776 41 G HN 0.515 nan 8.290 nan 0.000 0.541 42 L N 1.350 122.708 121.223 0.225 0.000 2.700 42 L HA -0.044 4.301 4.340 0.008 0.000 0.276 42 L C 1.788 178.670 176.870 0.020 0.000 1.200 42 L CA -0.077 54.850 54.840 0.145 0.000 0.951 42 L CB 0.557 42.675 42.059 0.099 0.000 1.226 42 L HN 0.345 nan 8.230 nan 0.000 0.489 43 E N 2.371 122.412 120.200 -0.266 0.000 2.049 43 E HA -0.240 4.114 4.350 0.008 0.000 0.198 43 E C 1.338 177.615 176.600 -0.537 0.000 1.007 43 E CA 1.549 57.379 56.400 -0.951 0.000 0.809 43 E CB 0.284 29.059 29.700 -1.542 0.000 0.749 43 E HN 0.632 nan 8.360 nan 0.000 0.450 44 E N 0.198 120.216 120.200 -0.303 0.000 2.347 44 E HA -0.105 4.250 4.350 0.008 0.000 0.196 44 E C 1.686 178.214 176.600 -0.120 0.000 1.008 44 E CA 0.736 57.017 56.400 -0.198 0.000 0.852 44 E CB 0.085 29.700 29.700 -0.142 0.000 0.783 44 E HN 0.300 nan 8.360 nan 0.000 0.505 45 K N 0.277 120.625 120.400 -0.088 0.000 2.141 45 K HA 0.055 4.380 4.320 0.008 0.000 0.202 45 K C 1.998 178.600 176.600 0.002 0.000 1.045 45 K CA 0.323 56.582 56.287 -0.046 0.000 0.971 45 K CB 0.033 32.510 32.500 -0.039 0.000 0.795 45 K HN -0.028 nan 8.250 nan 0.000 0.459 46 N N 1.561 120.292 118.700 0.052 0.000 2.166 46 N HA -0.152 4.593 4.740 0.008 0.000 0.186 46 N C 1.627 177.226 175.510 0.148 0.000 1.019 46 N CA 1.070 54.217 53.050 0.161 0.000 0.856 46 N CB 0.165 38.862 38.487 0.349 0.000 0.993 46 N HN 0.133 nan 8.380 nan 0.000 0.426 47 R N 0.219 120.743 120.500 0.039 0.000 2.152 47 R HA -0.006 4.339 4.340 0.008 0.000 0.232 47 R C 1.254 177.586 176.300 0.053 0.000 1.117 47 R CA 0.953 57.075 56.100 0.038 0.000 0.981 47 R CB 0.007 30.259 30.300 -0.080 0.000 0.870 47 R HN 0.210 nan 8.270 nan 0.000 0.451 48 R N -0.434 120.086 120.500 0.033 0.000 2.468 48 R HA 0.235 4.579 4.340 0.008 0.000 0.280 48 R C 0.319 176.660 176.300 0.067 0.000 0.963 48 R CA 0.468 56.587 56.100 0.033 0.000 1.083 48 R CB 1.006 31.301 30.300 -0.008 0.000 1.200 48 R HN 0.143 nan 8.270 nan 0.000 0.541 49 A N 0.897 123.787 122.820 0.116 0.000 2.905 49 A HA -0.183 4.142 4.320 0.008 0.000 0.260 49 A C 0.159 177.837 177.584 0.158 0.000 1.398 49 A CA 0.364 52.511 52.037 0.182 0.000 0.840 49 A CB -1.992 17.152 19.000 0.240 0.000 1.059 49 A HN 0.305 nan 8.150 nan 0.000 0.647 50 L N -1.041 120.215 121.223 0.056 0.000 2.453 50 L HA 0.485 4.829 4.340 0.008 0.000 0.272 50 L C 0.968 177.872 176.870 0.056 0.000 1.182 50 L CA 1.198 55.989 54.840 -0.082 0.000 0.858 50 L CB -0.464 41.421 42.059 -0.291 0.000 1.120 50 L HN 0.872 nan 8.230 nan 0.000 0.474 51 Y N 1.326 121.748 120.300 0.205 0.000 4.753 51 Y HA -0.288 4.266 4.550 0.007 0.000 0.232 51 Y C 0.595 176.686 175.900 0.318 0.000 1.029 51 Y CA 0.619 58.879 58.100 0.267 0.000 1.996 51 Y CB -2.977 35.618 38.460 0.226 0.000 1.602 51 Y HN 0.674 nan 8.280 nan 0.000 0.621 52 D N 0.944 121.584 120.400 0.400 0.000 2.506 52 D HA 0.240 4.885 4.640 0.008 0.000 0.234 52 D C 0.557 176.976 176.300 0.198 0.000 1.143 52 D CA 0.396 54.583 54.000 0.312 0.000 0.871 52 D CB 0.467 41.504 40.800 0.395 0.000 1.190 52 D HN 0.213 nan 8.370 nan 0.000 0.459 53 L N 2.701 123.905 121.223 -0.030 0.000 2.289 53 L HA 0.352 4.697 4.340 0.008 0.000 0.285 53 L C -0.605 176.044 176.870 -0.367 0.000 1.049 53 L CA -0.675 53.997 54.840 -0.281 0.000 0.804 53 L CB 0.537 42.331 42.059 -0.442 0.000 1.195 53 L HN 0.320 nan 8.230 nan 0.000 0.428 54 Y N 3.552 123.612 120.300 -0.401 0.000 2.331 54 Y HA 0.527 5.082 4.550 0.009 0.000 0.334 54 Y C -0.082 175.538 175.900 -0.467 0.000 0.960 54 Y CA -0.519 57.388 58.100 -0.321 0.000 1.130 54 Y CB 1.812 40.002 38.460 -0.449 0.000 1.164 54 Y HN 0.357 nan 8.280 nan 0.000 0.458 55 I N 3.600 124.104 120.570 -0.110 0.000 2.355 55 I HA 0.605 4.779 4.170 0.008 0.000 0.288 55 I C -0.354 175.864 176.117 0.168 0.000 0.999 55 I CA -0.862 60.400 61.300 -0.063 0.000 1.163 55 I CB 1.448 39.381 38.000 -0.112 0.000 1.316 55 I HN 0.650 nan 8.210 nan 0.000 0.454 56 A N 4.562 127.427 122.820 0.075 0.000 2.258 56 A HA 0.698 5.022 4.320 0.008 0.000 0.316 56 A C 0.084 177.736 177.584 0.114 0.000 1.279 56 A CA -0.450 51.642 52.037 0.092 0.000 0.876 56 A CB 0.516 19.528 19.000 0.021 0.000 1.170 56 A HN 0.710 nan 8.150 nan 0.000 0.520 57 T N -0.199 114.462 114.554 0.179 0.000 2.809 57 T HA 0.604 4.958 4.350 0.008 0.000 0.284 57 T C -0.237 174.549 174.700 0.142 0.000 0.992 57 T CA -0.470 61.746 62.100 0.194 0.000 0.957 57 T CB 1.354 70.475 68.868 0.421 0.000 0.942 57 T HN 0.635 nan 8.240 nan 0.000 0.439 58 S N 3.798 119.564 115.700 0.109 0.000 2.442 58 S HA 0.686 5.160 4.470 0.008 0.000 0.297 58 S C -0.514 174.144 174.600 0.097 0.000 1.131 58 S CA -0.839 57.414 58.200 0.089 0.000 1.092 58 S CB -0.186 63.059 63.200 0.076 0.000 0.998 58 S HN 0.676 nan 8.310 nan 0.000 0.478 59 L N 4.406 125.672 121.223 0.071 0.000 2.362 59 L HA 0.653 4.998 4.340 0.008 0.000 0.271 59 L C 0.097 176.993 176.870 0.044 0.000 1.002 59 L CA -0.910 53.962 54.840 0.053 0.000 0.818 59 L CB 1.956 44.023 42.059 0.014 0.000 1.298 59 L HN 0.562 nan 8.230 nan 0.000 0.420 60 R N 1.504 122.029 120.500 0.041 0.000 2.514 60 R HA 0.281 4.626 4.340 0.008 0.000 0.301 60 R C -0.417 175.898 176.300 0.024 0.000 0.962 60 R CA -0.737 55.383 56.100 0.033 0.000 0.882 60 R CB 1.218 31.538 30.300 0.034 0.000 1.143 60 R HN 0.570 nan 8.270 nan 0.000 0.452 61 N N 5.008 123.721 118.700 0.023 0.000 2.400 61 N HA 0.006 4.751 4.740 0.008 0.000 0.267 61 N C 0.338 175.857 175.510 0.016 0.000 1.208 61 N CA -0.070 52.992 53.050 0.020 0.000 0.951 61 N CB 0.311 38.811 38.487 0.021 0.000 1.227 61 N HN 0.685 nan 8.380 nan 0.000 0.488 62 I N 0.453 121.032 120.570 0.014 0.000 3.927 62 I HA 0.504 4.679 4.170 0.008 0.000 0.332 62 I C 0.538 176.661 176.117 0.009 0.000 1.485 62 I CA -0.826 60.481 61.300 0.012 0.000 1.131 62 I CB 0.291 38.298 38.000 0.012 0.000 1.092 62 I HN 0.250 nan 8.210 nan 0.000 0.410 63 A N 2.103 124.929 122.820 0.010 0.000 2.406 63 A HA 0.506 4.831 4.320 0.008 0.000 0.243 63 A C -2.120 175.468 177.584 0.007 0.000 1.082 63 A CA -0.837 51.205 52.037 0.008 0.000 0.786 63 A CB -0.659 18.347 19.000 0.009 0.000 1.029 63 A HN 0.210 nan 8.150 nan 0.000 0.495 64 P HA 0.086 nan 4.420 nan 0.000 0.266 64 P C 0.845 178.148 177.300 0.006 0.000 1.186 64 P CA 0.871 63.974 63.100 0.004 0.000 0.767 64 P CB 0.492 32.194 31.700 0.003 0.000 0.820 65 A N 2.632 125.455 122.820 0.006 0.000 2.032 65 A HA -0.209 4.116 4.320 0.008 0.000 0.221 65 A C 1.983 179.571 177.584 0.007 0.000 1.165 65 A CA 2.239 54.280 52.037 0.006 0.000 0.645 65 A CB -1.485 17.518 19.000 0.006 0.000 0.807 65 A HN 0.618 nan 8.150 nan 0.000 0.453 66 S N -1.241 114.463 115.700 0.006 0.000 2.607 66 S HA 0.049 4.523 4.470 0.008 0.000 0.224 66 S C 0.563 175.167 174.600 0.007 0.000 0.969 66 S CA 0.632 58.835 58.200 0.005 0.000 0.927 66 S CB -0.634 62.568 63.200 0.004 0.000 0.772 66 S HN 0.345 nan 8.310 nan 0.000 0.533 67 T N 3.850 118.408 114.554 0.007 0.000 2.743 67 T HA 0.474 4.829 4.350 0.008 0.000 0.293 67 T C -0.691 174.017 174.700 0.013 0.000 0.945 67 T CA -0.477 61.629 62.100 0.009 0.000 1.030 67 T CB 1.046 69.919 68.868 0.008 0.000 0.912 67 T HN 0.253 nan 8.240 nan 0.000 0.483 68 L N 6.137 127.369 121.223 0.014 0.000 2.257 68 L HA 0.570 4.915 4.340 0.008 0.000 0.290 68 L C -1.165 175.718 176.870 0.022 0.000 1.044 68 L CA -0.451 54.399 54.840 0.017 0.000 0.810 68 L CB 0.046 42.114 42.059 0.016 0.000 1.193 68 L HN 0.573 nan 8.230 nan 0.000 0.425 69 L N 5.041 126.279 121.223 0.025 0.000 2.346 69 L HA 0.760 5.104 4.340 0.008 0.000 0.276 69 L C 0.059 176.950 176.870 0.035 0.000 1.006 69 L CA -0.489 54.372 54.840 0.034 0.000 0.817 69 L CB 2.166 44.247 42.059 0.038 0.000 1.272 69 L HN 0.751 nan 8.230 nan 0.000 0.421 70 T N -1.470 113.108 114.554 0.040 0.000 2.865 70 T HA 0.493 4.848 4.350 0.008 0.000 0.294 70 T C 0.861 175.590 174.700 0.049 0.000 1.119 70 T CA -0.869 61.255 62.100 0.039 0.000 1.007 70 T CB 1.414 70.302 68.868 0.032 0.000 1.225 70 T HN 0.386 nan 8.240 nan 0.000 0.515 71 L N 0.470 121.719 121.223 0.044 0.000 2.093 71 L HA -0.064 4.281 4.340 0.008 0.000 0.208 71 L C 3.149 180.048 176.870 0.048 0.000 1.085 71 L CA 1.575 56.444 54.840 0.048 0.000 0.755 71 L CB -0.501 41.581 42.059 0.040 0.000 0.904 71 L HN 0.864 nan 8.230 nan 0.000 0.435 72 Q N 1.016 120.839 119.800 0.038 0.000 2.030 72 Q HA -0.263 4.082 4.340 0.008 0.000 0.204 72 Q C 1.914 177.936 176.000 0.037 0.000 0.986 72 Q CA 2.301 58.124 55.803 0.032 0.000 0.843 72 Q CB -0.105 28.648 28.738 0.025 0.000 0.904 72 Q HN 0.627 nan 8.270 nan 0.000 0.420 73 N N 0.170 118.895 118.700 0.042 0.000 2.331 73 N HA -0.139 4.606 4.740 0.008 0.000 0.180 73 N C 1.720 177.269 175.510 0.066 0.000 1.019 73 N CA 1.159 54.235 53.050 0.044 0.000 0.881 73 N CB -0.605 37.904 38.487 0.036 0.000 0.972 73 N HN 0.372 nan 8.380 nan 0.000 0.435 74 L N 0.078 121.359 121.223 0.097 0.000 2.046 74 L HA -0.104 4.240 4.340 0.008 0.000 0.208 74 L C 2.715 179.733 176.870 0.246 0.000 1.077 74 L CA 1.436 56.387 54.840 0.185 0.000 0.747 74 L CB -0.465 41.721 42.059 0.212 0.000 0.896 74 L HN 0.256 nan 8.230 nan 0.000 0.432 75 K N 0.551 121.032 120.400 0.135 0.000 2.009 75 K HA -0.282 4.043 4.320 0.008 0.000 0.210 75 K C 2.085 178.725 176.600 0.065 0.000 1.049 75 K CA 1.951 58.288 56.287 0.084 0.000 0.929 75 K CB -0.160 32.347 32.500 0.012 0.000 0.714 75 K HN 0.255 nan 8.250 nan 0.000 0.440 76 E N 0.247 120.467 120.200 0.034 0.000 2.070 76 E HA -0.269 4.085 4.350 0.008 0.000 0.197 76 E C 1.982 178.561 176.600 -0.035 0.000 1.004 76 E CA 2.002 58.400 56.400 -0.005 0.000 0.805 76 E CB -0.104 29.595 29.700 -0.002 0.000 0.744 76 E HN 0.416 nan 8.360 nan 0.000 0.451 77 M N -0.657 118.939 119.600 -0.006 0.000 2.132 77 M HA -0.092 4.393 4.480 0.008 0.000 0.263 77 M C 2.010 178.230 176.300 -0.132 0.000 1.065 77 M CA 1.226 56.482 55.300 -0.072 0.000 1.122 77 M CB -0.197 32.374 32.600 -0.050 0.000 1.365 77 M HN 0.096 nan 8.290 nan 0.000 0.411 78 F N 0.841 120.790 119.950 -0.001 0.000 2.325 78 F HA -0.115 4.417 4.527 0.009 0.000 0.299 78 F C 2.274 178.050 175.800 -0.040 0.000 1.090 78 F CA 1.217 59.227 58.000 0.016 0.000 1.392 78 F CB -0.346 38.666 39.000 0.020 0.000 1.053 78 F HN 0.179 nan 8.300 nan 0.000 0.521 79 E N 0.220 120.458 120.200 0.064 0.000 2.051 79 E HA -0.216 4.139 4.350 0.008 0.000 0.192 79 E C 2.276 178.849 176.600 -0.046 0.000 0.991 79 E CA 1.305 57.693 56.400 -0.022 0.000 0.799 79 E CB -0.368 29.296 29.700 -0.060 0.000 0.748 79 E HN 0.384 nan 8.360 nan 0.000 0.449 80 L N 0.537 121.639 121.223 -0.201 0.000 2.046 80 L HA -0.179 4.166 4.340 0.008 0.000 0.208 80 L C 2.576 179.293 176.870 -0.254 0.000 1.077 80 L CA 1.054 55.633 54.840 -0.434 0.000 0.747 80 L CB -0.418 40.948 42.059 -1.155 0.000 0.896 80 L HN 0.140 nan 8.230 nan 0.000 0.432 81 A N -0.261 122.488 122.820 -0.119 0.000 1.933 81 A HA -0.214 4.111 4.320 0.008 0.000 0.218 81 A C 2.187 179.877 177.584 0.177 0.000 1.175 81 A CA 1.600 53.708 52.037 0.118 0.000 0.628 81 A CB -0.633 18.417 19.000 0.083 0.000 0.814 81 A HN 0.325 nan 8.150 nan 0.000 0.444 82 L N -0.380 120.966 121.223 0.205 0.000 2.141 82 L HA -0.019 4.326 4.340 0.008 0.000 0.209 82 L C 2.179 179.336 176.870 0.477 0.000 1.094 82 L CA 1.429 56.463 54.840 0.323 0.000 0.763 82 L CB -0.502 41.682 42.059 0.210 0.000 0.908 82 L HN 0.391 nan 8.230 nan 0.000 0.437 83 L N -0.821 120.644 121.223 0.403 0.000 2.056 83 L HA -0.191 4.154 4.340 0.008 0.000 0.207 83 L C 2.233 179.380 176.870 0.462 0.000 1.078 83 L CA 1.232 56.395 54.840 0.539 0.000 0.749 83 L CB -0.813 41.499 42.059 0.423 0.000 0.901 83 L HN 0.225 nan 8.230 nan 0.000 0.433 84 D N 0.322 120.893 120.400 0.286 0.000 2.123 84 D HA -0.189 4.455 4.640 0.008 0.000 0.196 84 D C 2.214 178.666 176.300 0.254 0.000 0.992 84 D CA 1.624 55.753 54.000 0.215 0.000 0.833 84 D CB -0.093 40.819 40.800 0.186 0.000 0.954 84 D HN 0.331 nan 8.370 nan 0.000 0.455 85 A N 0.599 123.580 122.820 0.268 0.000 1.930 85 A HA -0.156 4.169 4.320 0.008 0.000 0.217 85 A C 2.167 180.031 177.584 0.466 0.000 1.175 85 A CA 1.372 53.564 52.037 0.258 0.000 0.627 85 A CB -0.428 18.582 19.000 0.016 0.000 0.815 85 A HN 0.116 nan 8.150 nan 0.000 0.443 86 R N -1.703 119.119 120.500 0.538 0.000 2.073 86 R HA -0.148 4.196 4.340 0.008 0.000 0.234 86 R C 1.929 178.408 176.300 0.299 0.000 1.134 86 R CA 1.749 58.096 56.100 0.412 0.000 0.952 86 R CB -0.459 30.037 30.300 0.326 0.000 0.850 86 R HN 0.462 nan 8.270 nan 0.000 0.433 87 F N 1.886 121.980 119.950 0.240 0.000 2.091 87 F HA -0.223 4.308 4.527 0.007 0.000 0.299 87 F C 2.050 177.773 175.800 -0.129 0.000 1.103 87 F CA 2.038 60.047 58.000 0.015 0.000 1.228 87 F CB -0.011 38.884 39.000 -0.175 0.000 0.984 87 F HN 0.137 nan 8.300 nan 0.000 0.477 88 E N -1.729 118.464 120.200 -0.011 0.000 2.047 88 E HA -0.155 4.200 4.350 0.008 0.000 0.191 88 E C 0.065 176.157 176.600 -0.846 0.000 0.987 88 E CA 1.105 57.260 56.400 -0.408 0.000 0.799 88 E CB -0.139 29.313 29.700 -0.412 0.000 0.752 88 E HN 0.400 nan 8.360 nan 0.000 0.449 89 H N -0.823 118.198 119.070 -0.082 0.000 2.538 89 H HA 0.156 4.717 4.556 0.008 0.000 0.239 89 H C -2.112 173.105 175.328 -0.185 0.000 1.401 89 H CA -1.888 54.033 56.048 -0.212 0.000 1.499 89 H CB 1.011 30.589 29.762 -0.307 0.000 1.624 89 H HN 0.076 nan 8.280 nan 0.000 0.524 90 P HA -0.062 nan 4.420 nan 0.000 0.239 90 P C 1.108 178.106 177.300 -0.503 0.000 1.184 90 P CA 0.577 63.362 63.100 -0.525 0.000 0.760 90 P CB 0.567 31.542 31.700 -1.207 0.000 0.884 91 E N -0.112 119.805 120.200 -0.472 0.000 2.187 91 E HA -0.223 4.131 4.350 0.008 0.000 0.199 91 E C 1.893 178.066 176.600 -0.711 0.000 1.004 91 E CA 1.734 57.751 56.400 -0.638 0.000 0.813 91 E CB -1.344 27.808 29.700 -0.914 0.000 0.736 91 E HN 0.456 nan 8.360 nan 0.000 0.468 92 C N -1.238 117.795 119.300 -0.445 0.000 2.466 92 C HA 0.333 4.798 4.460 0.008 0.000 0.283 92 C C 1.979 176.989 174.990 0.032 0.000 1.472 92 C CA 0.065 59.009 59.018 -0.124 0.000 1.765 92 C CB -0.868 26.828 27.740 -0.074 0.000 1.724 92 C HN 0.264 nan 8.230 nan 0.000 0.560 93 A N -1.206 121.520 122.820 -0.157 0.000 2.571 93 A HA 0.453 4.778 4.320 0.008 0.000 0.274 93 A C 0.610 178.020 177.584 -0.290 0.000 1.196 93 A CA -0.098 51.807 52.037 -0.220 0.000 0.957 93 A CB -0.752 17.835 19.000 -0.687 0.000 1.150 93 A HN 0.606 nan 8.150 nan 0.000 0.539 94 C N 1.529 120.574 119.300 -0.425 0.000 2.700 94 C HA 0.558 5.023 4.460 0.008 0.000 0.397 94 C C 1.238 175.782 174.990 -0.744 0.000 1.301 94 C CA 0.588 59.323 59.018 -0.472 0.000 2.219 94 C CB 0.276 27.762 27.740 -0.423 0.000 2.699 94 C HN 0.693 nan 8.230 nan 0.000 0.669 95 T N -0.720 113.648 114.554 -0.309 0.000 2.907 95 T HA 0.680 5.034 4.350 0.008 0.000 0.290 95 T C -0.821 173.973 174.700 0.156 0.000 1.066 95 T CA -0.706 61.337 62.100 -0.095 0.000 1.012 95 T CB 1.456 70.276 68.868 -0.081 0.000 1.184 95 T HN 0.706 nan 8.240 nan 0.000 0.522 96 V N 1.290 121.283 119.914 0.132 0.000 2.680 96 V HA 0.867 4.992 4.120 0.008 0.000 0.309 96 V C -0.688 175.172 176.094 -0.390 0.000 1.052 96 V CA -0.065 62.135 62.300 -0.167 0.000 0.908 96 V CB 1.817 33.461 31.823 -0.298 0.000 1.001 96 V HN 1.508 nan 8.190 nan 0.000 0.431 97 S N 5.514 120.871 115.700 -0.571 0.000 2.651 97 S HA 0.781 5.256 4.470 0.008 0.000 0.279 97 S C -1.504 172.732 174.600 -0.607 0.000 1.148 97 S CA -0.814 57.144 58.200 -0.403 0.000 0.837 97 S CB 1.942 65.076 63.200 -0.109 0.000 1.138 97 S HN 0.819 nan 8.310 nan 0.000 0.478 98 W N 1.021 122.336 121.300 0.026 0.000 2.936 98 W HA 0.384 5.048 4.660 0.007 0.000 0.338 98 W C -0.745 175.779 176.519 0.008 0.000 1.121 98 W CA -0.526 56.826 57.345 0.012 0.000 1.209 98 W CB 2.170 31.635 29.460 0.008 0.000 1.420 98 W HN 0.968 nan 8.180 nan 0.000 0.516 99 D N -0.511 120.018 120.400 0.215 0.000 2.443 99 D HA 0.117 4.762 4.640 0.008 0.000 0.249 99 D C 0.483 176.855 176.300 0.121 0.000 1.218 99 D CA 0.043 54.122 54.000 0.132 0.000 1.108 99 D CB 0.081 40.924 40.800 0.072 0.000 1.197 99 D HN 0.076 nan 8.370 nan 0.000 0.600 100 D N -0.650 119.791 120.400 0.068 0.000 2.349 100 D HA 0.065 4.710 4.640 0.008 0.000 0.215 100 D C -0.117 176.191 176.300 0.013 0.000 1.016 100 D CA 0.251 54.275 54.000 0.040 0.000 0.870 100 D CB 0.332 41.149 40.800 0.028 0.000 0.917 100 D HN 0.409 nan 8.370 nan 0.000 0.524 101 E N 0.070 120.284 120.200 0.024 0.000 2.345 101 E HA 0.145 4.500 4.350 0.008 0.000 0.259 101 E C 1.224 177.808 176.600 -0.025 0.000 1.117 101 E CA -0.563 55.832 56.400 -0.009 0.000 0.913 101 E CB 2.067 31.774 29.700 0.012 0.000 1.057 101 E HN -0.250 nan 8.360 nan 0.000 0.432 102 V N 1.487 121.337 119.914 -0.106 0.000 2.295 102 V HA -0.106 4.019 4.120 0.008 0.000 0.246 102 V C -1.710 174.406 176.094 0.037 0.000 1.049 102 V CA 1.368 63.578 62.300 -0.151 0.000 1.024 102 V CB -1.086 30.607 31.823 -0.215 0.000 0.648 102 V HN 0.637 nan 8.190 nan 0.000 0.447 103 P HA 0.315 nan 4.420 nan 0.000 0.276 103 P C -0.522 176.824 177.300 0.076 0.000 1.235 103 P CA -0.024 63.121 63.100 0.076 0.000 0.772 103 P CB 0.735 32.473 31.700 0.063 0.000 0.871 104 A N 3.851 126.693 122.820 0.037 0.000 2.448 104 A HA 0.271 4.595 4.320 0.008 0.000 0.239 104 A C 0.122 177.558 177.584 -0.247 0.000 1.080 104 A CA 0.020 51.895 52.037 -0.270 0.000 0.779 104 A CB -0.447 18.350 19.000 -0.339 0.000 1.026 104 A HN 0.526 nan 8.150 nan 0.000 0.499 105 I N 0.947 121.306 120.570 -0.352 0.000 2.377 105 I HA 0.330 4.505 4.170 0.008 0.000 0.293 105 I C -0.392 175.621 176.117 -0.173 0.000 0.987 105 I CA -0.016 61.168 61.300 -0.193 0.000 1.185 105 I CB 1.528 39.449 38.000 -0.131 0.000 1.341 105 I HN 0.440 nan 8.210 nan 0.000 0.455 106 I N 5.360 125.888 120.570 -0.070 0.000 2.336 106 I HA 0.339 4.513 4.170 0.008 0.000 0.292 106 I C -0.262 175.948 176.117 0.155 0.000 0.991 106 I CA -0.111 61.229 61.300 0.067 0.000 1.227 106 I CB 1.519 39.570 38.000 0.084 0.000 1.366 106 I HN 0.520 nan 8.210 nan 0.000 0.466 107 T N 5.236 119.879 114.554 0.149 0.000 2.841 107 T HA 0.373 4.728 4.350 0.008 0.000 0.283 107 T C -1.233 173.522 174.700 0.091 0.000 1.000 107 T CA -0.473 61.702 62.100 0.126 0.000 0.977 107 T CB 1.262 70.136 68.868 0.009 0.000 0.979 107 T HN 0.283 nan 8.240 nan 0.000 0.446 108 Y N 2.117 122.384 120.300 -0.055 0.000 2.341 108 Y HA 0.533 5.088 4.550 0.007 0.000 0.338 108 Y C -0.233 175.532 175.900 -0.225 0.000 0.965 108 Y CA -1.033 56.932 58.100 -0.225 0.000 1.108 108 Y CB 1.235 39.470 38.460 -0.374 0.000 1.180 108 Y HN 0.633 nan 8.280 nan 0.000 0.458 109 E N 4.142 123.675 120.200 -1.111 0.000 2.191 109 E HA 0.312 4.666 4.350 0.008 0.000 0.263 109 E C -0.957 174.942 176.600 -1.168 0.000 0.881 109 E CA -0.613 55.275 56.400 -0.853 0.000 0.757 109 E CB 1.393 30.795 29.700 -0.496 0.000 1.147 109 E HN 0.660 nan 8.360 nan 0.000 0.414 110 S N 4.424 119.713 115.700 -0.685 0.000 2.552 110 S HA 0.110 4.585 4.470 0.008 0.000 0.289 110 S C -2.289 172.071 174.600 -0.399 0.000 1.304 110 S CA -0.980 57.010 58.200 -0.351 0.000 1.063 110 S CB 0.350 63.519 63.200 -0.052 0.000 0.848 110 S HN 0.372 nan 8.310 nan 0.000 0.499 111 P HA 0.077 nan 4.420 nan 0.000 0.265 111 P C 0.598 177.735 177.300 -0.273 0.000 1.193 111 P CA -0.076 62.695 63.100 -0.548 0.000 0.765 111 P CB 0.399 31.499 31.700 -1.001 0.000 0.823 112 E N 2.221 122.298 120.200 -0.205 0.000 2.204 112 E HA -0.087 4.268 4.350 0.008 0.000 0.194 112 E C -0.089 176.485 176.600 -0.044 0.000 0.989 112 E CA 0.716 57.054 56.400 -0.104 0.000 0.824 112 E CB 0.230 29.871 29.700 -0.099 0.000 0.756 112 E HN 0.511 nan 8.360 nan 0.000 0.477 113 S N -1.680 113.988 115.700 -0.053 0.000 2.615 113 S HA 0.254 4.728 4.470 0.008 0.000 0.269 113 S C 0.184 174.826 174.600 0.070 0.000 1.161 113 S CA -0.804 57.417 58.200 0.034 0.000 0.817 113 S CB 0.862 64.077 63.200 0.025 0.000 1.131 113 S HN 0.093 nan 8.310 nan 0.000 0.467 114 N N 0.928 119.748 118.700 0.200 0.000 2.166 114 N HA -0.158 4.587 4.740 0.008 0.000 0.186 114 N C 1.537 177.139 175.510 0.153 0.000 1.019 114 N CA 1.574 54.791 53.050 0.279 0.000 0.856 114 N CB -0.219 38.423 38.487 0.259 0.000 0.993 114 N HN 0.833 nan 8.380 nan 0.000 0.426 115 E N 0.861 121.114 120.200 0.087 0.000 2.058 115 E HA -0.169 4.186 4.350 0.008 0.000 0.194 115 E C 1.966 178.585 176.600 0.033 0.000 0.997 115 E CA 1.077 57.510 56.400 0.055 0.000 0.801 115 E CB -0.055 29.667 29.700 0.037 0.000 0.746 115 E HN 0.100 nan 8.360 nan 0.000 0.450 116 S N -0.328 115.370 115.700 -0.004 0.000 2.370 116 S HA -0.201 4.274 4.470 0.008 0.000 0.226 116 S C 2.023 176.598 174.600 -0.041 0.000 1.033 116 S CA 1.427 59.603 58.200 -0.039 0.000 1.011 116 S CB -0.357 62.784 63.200 -0.098 0.000 0.852 116 S HN 0.448 nan 8.310 nan 0.000 0.457 117 A N 1.335 124.086 122.820 -0.114 0.000 1.933 117 A HA -0.053 4.272 4.320 0.008 0.000 0.218 117 A C 2.266 179.949 177.584 0.165 0.000 1.175 117 A CA 1.390 53.352 52.037 -0.124 0.000 0.628 117 A CB -0.520 18.257 19.000 -0.373 0.000 0.814 117 A HN 0.625 nan 8.150 nan 0.000 0.444 118 R N -0.574 120.006 120.500 0.133 0.000 2.119 118 R HA -0.057 4.288 4.340 0.008 0.000 0.222 118 R C 1.418 177.763 176.300 0.075 0.000 1.088 118 R CA 1.113 57.286 56.100 0.122 0.000 0.984 118 R CB -0.267 30.088 30.300 0.091 0.000 0.884 118 R HN 0.448 nan 8.270 nan 0.000 0.447 119 D N 0.018 120.459 120.400 0.068 0.000 2.117 119 D HA -0.214 4.431 4.640 0.008 0.000 0.197 119 D C 1.420 177.749 176.300 0.048 0.000 0.987 119 D CA 0.935 54.960 54.000 0.041 0.000 0.829 119 D CB -0.344 40.479 40.800 0.039 0.000 0.961 119 D HN 0.265 nan 8.370 nan 0.000 0.460 120 W N 2.095 123.348 121.300 -0.077 0.000 2.333 120 W HA -0.206 4.460 4.660 0.010 0.000 0.316 120 W C 2.416 178.900 176.519 -0.059 0.000 1.215 120 W CA 2.666 59.960 57.345 -0.085 0.000 1.278 120 W CB -0.534 28.844 29.460 -0.137 0.000 1.154 120 W HN -0.036 nan 8.180 nan 0.000 0.486 121 A N 0.696 123.391 122.820 -0.209 0.000 1.877 121 A HA -0.200 4.124 4.320 0.008 0.000 0.216 121 A C 2.141 179.475 177.584 -0.416 0.000 1.186 121 A CA 1.944 53.662 52.037 -0.531 0.000 0.620 121 A CB -1.119 17.841 19.000 -0.067 0.000 0.822 121 A HN 0.445 nan 8.150 nan 0.000 0.443 122 R N -0.564 119.803 120.500 -0.221 0.000 2.119 122 R HA -0.172 4.172 4.340 0.008 0.000 0.246 122 R C 2.047 178.182 176.300 -0.276 0.000 1.146 122 R CA 1.732 57.716 56.100 -0.193 0.000 0.962 122 R CB -0.643 29.600 30.300 -0.095 0.000 0.863 122 R HN 0.477 nan 8.270 nan 0.000 0.442 123 G N -1.240 107.388 108.800 -0.286 0.000 2.650 123 G HA2 -0.147 3.817 3.960 0.008 0.000 0.214 123 G HA3 -0.147 3.817 3.960 0.008 0.000 0.214 123 G C 1.055 175.734 174.900 -0.368 0.000 1.136 123 G CA 0.525 45.483 45.100 -0.237 0.000 0.789 123 G HN 0.406 nan 8.290 nan 0.000 0.536 124 C N 0.613 119.570 119.300 -0.572 0.000 2.799 124 C HA 0.454 4.919 4.460 0.008 0.000 0.267 124 C C 0.312 174.874 174.990 -0.714 0.000 1.257 124 C CA -0.740 57.930 59.018 -0.581 0.000 1.702 124 C CB -0.585 26.753 27.740 -0.669 0.000 1.934 124 C HN 0.215 nan 8.230 nan 0.000 0.594 125 I N 1.819 121.898 120.570 -0.819 0.000 2.418 125 I HA 0.399 4.574 4.170 0.008 0.000 0.287 125 I C -0.564 175.048 176.117 -0.843 0.000 1.008 125 I CA 0.054 60.947 61.300 -0.680 0.000 1.104 125 I CB 0.501 38.300 38.000 -0.334 0.000 1.264 125 I HN 0.278 nan 8.210 nan 0.000 0.438 126 H N 4.973 123.863 119.070 -0.301 0.000 2.679 126 H HA 0.727 5.287 4.556 0.006 0.000 0.367 126 H C -0.411 174.889 175.328 -0.047 0.000 1.162 126 H CA -0.715 55.244 56.048 -0.148 0.000 1.181 126 H CB 3.211 32.905 29.762 -0.113 0.000 1.693 126 H HN 0.441 nan 8.280 nan 0.000 0.538 127 V N -0.018 119.972 119.914 0.128 0.000 3.074 127 V HA 0.631 4.756 4.120 0.008 0.000 0.314 127 V C -0.713 175.448 176.094 0.110 0.000 1.117 127 V CA -0.830 61.528 62.300 0.097 0.000 1.014 127 V CB 2.574 34.428 31.823 0.050 0.000 1.057 127 V HN 0.832 nan 8.190 nan 0.000 0.438 128 Q N 2.054 121.903 119.800 0.082 0.000 2.313 128 Q HA 0.490 4.835 4.340 0.008 0.000 0.255 128 Q C -3.069 172.955 176.000 0.040 0.000 0.944 128 Q CA -1.624 54.215 55.803 0.060 0.000 0.881 128 Q CB 3.334 32.108 28.738 0.061 0.000 1.375 128 Q HN 0.714 nan 8.270 nan 0.000 0.422 129 P HA 0.162 nan 4.420 nan 0.000 0.280 129 P C -1.047 176.263 177.300 0.016 0.000 1.300 129 P CA 0.150 63.264 63.100 0.023 0.000 0.785 129 P CB 1.139 32.851 31.700 0.021 0.000 0.874 130 T N 1.224 115.786 114.554 0.014 0.000 2.886 130 T HA 0.515 4.869 4.350 0.008 0.000 0.330 130 T C 0.439 175.143 174.700 0.006 0.000 1.488 130 T CA -0.175 61.929 62.100 0.007 0.000 1.054 130 T CB 0.833 69.701 68.868 0.001 0.000 1.348 130 T HN 0.052 nan 8.240 nan 0.000 0.489 131 A N 2.615 125.437 122.820 0.003 0.000 2.208 131 A HA 0.265 4.589 4.320 0.008 0.000 0.209 131 A C 0.962 178.547 177.584 0.001 0.000 1.161 131 A CA 0.386 52.425 52.037 0.004 0.000 0.782 131 A CB -0.526 18.476 19.000 0.003 0.000 0.816 131 A HN 0.797 nan 8.150 nan 0.000 0.477 132 K N 1.375 121.772 120.400 -0.005 0.000 2.485 132 K HA 0.214 4.539 4.320 0.008 0.000 0.277 132 K C 0.234 176.833 176.600 -0.001 0.000 0.990 132 K CA 0.415 56.696 56.287 -0.010 0.000 0.994 132 K CB 0.371 32.855 32.500 -0.027 0.000 0.906 132 K HN 0.239 nan 8.250 nan 0.000 0.488 133 S N 2.098 117.800 115.700 0.004 0.000 2.624 133 S HA 0.260 4.735 4.470 0.008 0.000 0.263 133 S C 1.404 176.012 174.600 0.014 0.000 1.287 133 S CA -0.298 57.910 58.200 0.015 0.000 0.990 133 S CB 1.304 64.518 63.200 0.023 0.000 0.950 133 S HN 0.756 nan 8.310 nan 0.000 0.561 134 A N 0.884 123.719 122.820 0.025 0.000 1.917 134 A HA -0.018 4.307 4.320 0.008 0.000 0.219 134 A C 2.158 179.767 177.584 0.042 0.000 1.182 134 A CA 1.534 53.589 52.037 0.031 0.000 0.633 134 A CB -1.093 17.933 19.000 0.045 0.000 0.819 134 A HN 0.827 nan 8.150 nan 0.000 0.448 135 L N -0.874 120.383 121.223 0.056 0.000 2.313 135 L HA -0.084 4.261 4.340 0.008 0.000 0.214 135 L C 1.759 178.703 176.870 0.123 0.000 1.119 135 L CA 0.679 55.593 54.840 0.122 0.000 0.809 135 L CB -0.527 41.596 42.059 0.107 0.000 0.933 135 L HN 0.294 nan 8.230 nan 0.000 0.449 136 D N 0.382 120.805 120.400 0.039 0.000 2.117 136 D HA -0.201 4.444 4.640 0.008 0.000 0.197 136 D C 2.055 178.315 176.300 -0.068 0.000 0.987 136 D CA 1.126 55.115 54.000 -0.018 0.000 0.829 136 D CB -0.059 40.727 40.800 -0.024 0.000 0.961 136 D HN 0.137 nan 8.370 nan 0.000 0.460 137 L N 0.011 121.195 121.223 -0.066 0.000 2.046 137 L HA -0.095 4.250 4.340 0.008 0.000 0.208 137 L C 2.079 178.841 176.870 -0.180 0.000 1.077 137 L CA 1.489 56.241 54.840 -0.146 0.000 0.747 137 L CB -0.822 41.131 42.059 -0.176 0.000 0.896 137 L HN 0.156 nan 8.230 nan 0.000 0.432 138 W N 0.327 121.429 121.300 -0.329 0.000 2.302 138 W HA -0.286 4.374 4.660 -0.000 0.000 0.320 138 W C 2.590 178.856 176.519 -0.422 0.000 1.241 138 W CA 2.411 59.447 57.345 -0.515 0.000 1.264 138 W CB -0.918 28.184 29.460 -0.597 0.000 1.154 138 W HN 0.168 nan 8.180 nan 0.000 0.483 139 S N -0.078 115.306 115.700 -0.527 0.000 2.368 139 S HA -0.283 4.192 4.470 0.008 0.000 0.225 139 S C 1.731 176.042 174.600 -0.480 0.000 1.030 139 S CA 1.647 59.438 58.200 -0.682 0.000 0.999 139 S CB -0.648 62.318 63.200 -0.390 0.000 0.844 139 S HN 0.537 nan 8.310 nan 0.000 0.459 140 E N 0.806 120.810 120.200 -0.325 0.000 2.058 140 E HA -0.174 4.181 4.350 0.008 0.000 0.194 140 E C 2.006 178.447 176.600 -0.264 0.000 0.997 140 E CA 1.172 57.422 56.400 -0.250 0.000 0.801 140 E CB -0.144 29.438 29.700 -0.196 0.000 0.746 140 E HN 0.487 nan 8.360 nan 0.000 0.450 141 M N 0.299 119.716 119.600 -0.306 0.000 2.175 141 M HA -0.120 4.364 4.480 0.008 0.000 0.264 141 M C 2.090 178.238 176.300 -0.252 0.000 1.063 141 M CA 1.107 56.256 55.300 -0.250 0.000 1.119 141 M CB 0.027 32.486 32.600 -0.235 0.000 1.377 141 M HN -0.001 nan 8.290 nan 0.000 0.415 142 E N 0.479 120.430 120.200 -0.415 0.000 2.107 142 E HA -0.143 4.212 4.350 0.008 0.000 0.191 142 E C 1.781 178.210 176.600 -0.286 0.000 0.982 142 E CA 1.098 57.270 56.400 -0.379 0.000 0.809 142 E CB -0.264 29.064 29.700 -0.620 0.000 0.756 142 E HN 0.586 nan 8.360 nan 0.000 0.459 143 E N 0.170 120.191 120.200 -0.300 0.000 2.077 143 E HA -0.127 4.228 4.350 0.008 0.000 0.193 143 E C 2.085 178.596 176.600 -0.149 0.000 0.989 143 E CA 1.126 57.400 56.400 -0.211 0.000 0.800 143 E CB -0.237 29.340 29.700 -0.204 0.000 0.746 143 E HN 0.298 nan 8.360 nan 0.000 0.452 144 G N 0.899 109.613 108.800 -0.144 0.000 2.421 144 G HA2 -0.277 3.687 3.960 0.008 0.000 0.217 144 G HA3 -0.277 3.687 3.960 0.008 0.000 0.217 144 G C 1.439 176.295 174.900 -0.073 0.000 1.143 144 G CA 0.563 45.603 45.100 -0.099 0.000 0.784 144 G HN 0.096 nan 8.290 nan 0.000 0.541 145 R N 0.701 121.156 120.500 -0.076 0.000 2.097 145 R HA -0.111 4.234 4.340 0.008 0.000 0.236 145 R C 2.802 179.083 176.300 -0.033 0.000 1.135 145 R CA 1.836 57.912 56.100 -0.039 0.000 0.934 145 R CB -0.639 29.642 30.300 -0.032 0.000 0.846 145 R HN 0.239 nan 8.270 nan 0.000 0.431 146 A N 0.794 123.585 122.820 -0.050 0.000 1.891 146 A HA -0.332 3.993 4.320 0.008 0.000 0.221 146 A C 2.428 179.992 177.584 -0.034 0.000 1.394 146 A CA 2.894 54.905 52.037 -0.044 0.000 0.730 146 A CB -1.599 17.366 19.000 -0.058 0.000 0.845 146 A HN 0.666 nan 8.150 nan 0.000 0.471 147 A N -1.132 121.665 122.820 -0.039 0.000 2.067 147 A HA 0.259 4.584 4.320 0.008 0.000 0.219 147 A C 2.353 179.924 177.584 -0.023 0.000 1.158 147 A CA 1.891 53.909 52.037 -0.031 0.000 0.661 147 A CB -0.956 18.023 19.000 -0.036 0.000 0.801 147 A HN 1.466 nan 8.150 nan 0.000 0.452 148 A N -0.022 122.785 122.820 -0.021 0.000 2.178 148 A HA -0.105 4.220 4.320 0.008 0.000 0.218 148 A C 1.112 178.694 177.584 -0.002 0.000 1.157 148 A CA 0.907 52.938 52.037 -0.010 0.000 0.689 148 A CB -0.947 18.050 19.000 -0.005 0.000 0.787 148 A HN 0.839 nan 8.150 nan 0.000 0.465 149 N N 0.499 119.196 118.700 -0.005 0.000 2.678 149 N HA -0.193 4.552 4.740 0.008 0.000 0.268 149 N C -1.233 174.282 175.510 0.008 0.000 1.010 149 N CA 0.896 53.945 53.050 -0.002 0.000 0.784 149 N CB -0.834 37.651 38.487 -0.004 0.000 0.905 149 N HN 0.742 nan 8.380 nan 0.000 0.552 150 D N 0.305 120.714 120.400 0.016 0.000 2.970 150 D HA 0.103 4.748 4.640 0.008 0.000 0.230 150 D C -0.902 175.420 176.300 0.037 0.000 1.276 150 D CA -0.653 53.364 54.000 0.028 0.000 0.910 150 D CB 0.306 41.128 40.800 0.037 0.000 1.590 150 D HN 0.157 nan 8.370 nan 0.000 0.551 151 N N 1.615 120.335 118.700 0.033 0.000 2.758 151 N HA 0.079 4.824 4.740 0.008 0.000 0.293 151 N C -0.521 175.030 175.510 0.068 0.000 1.273 151 N CA -0.008 53.062 53.050 0.034 0.000 1.022 151 N CB 0.765 39.251 38.487 -0.002 0.000 1.334 151 N HN 0.370 nan 8.380 nan 0.000 0.519 152 T N 2.032 116.642 114.554 0.095 0.000 2.817 152 T HA 0.260 4.615 4.350 0.008 0.000 0.293 152 T C -2.231 172.572 174.700 0.171 0.000 0.964 152 T CA -1.143 61.038 62.100 0.134 0.000 1.085 152 T CB 1.501 70.442 68.868 0.121 0.000 0.921 152 T HN 0.100 nan 8.240 nan 0.000 0.502 153 P HA 0.181 nan 4.420 nan 0.000 0.269 153 P C -0.347 177.094 177.300 0.234 0.000 1.209 153 P CA -0.312 62.949 63.100 0.268 0.000 0.776 153 P CB 0.388 32.312 31.700 0.375 0.000 0.876 154 S N 1.548 117.387 115.700 0.231 0.000 2.579 154 S HA 0.092 4.567 4.470 0.008 0.000 0.275 154 S C 0.314 175.022 174.600 0.179 0.000 1.345 154 S CA -0.531 57.780 58.200 0.184 0.000 1.031 154 S CB 0.059 63.319 63.200 0.100 0.000 0.892 154 S HN 0.278 nan 8.310 nan 0.000 0.529 155 K N 1.190 121.661 120.400 0.118 0.000 2.440 155 K HA 0.013 4.338 4.320 0.008 0.000 0.270 155 K C 1.504 178.193 176.600 0.147 0.000 0.980 155 K CA -0.039 56.317 56.287 0.115 0.000 0.953 155 K CB 0.160 32.707 32.500 0.079 0.000 0.925 155 K HN 0.563 nan 8.250 nan 0.000 0.497 156 S N 1.494 117.251 115.700 0.096 0.000 2.374 156 S HA -0.148 4.327 4.470 0.008 0.000 0.227 156 S C 0.683 175.498 174.600 0.360 0.000 1.037 156 S CA 1.204 59.520 58.200 0.193 0.000 1.024 156 S CB -0.045 62.938 63.200 -0.361 0.000 0.861 156 S HN 0.511 nan 8.310 nan 0.000 0.456 157 I N 0.122 120.805 120.570 0.189 0.000 2.743 157 I HA 0.336 4.511 4.170 0.008 0.000 0.292 157 I C -1.826 174.308 176.117 0.028 0.000 1.343 157 I CA -0.618 60.751 61.300 0.114 0.000 1.038 157 I CB 1.915 40.011 38.000 0.161 0.000 1.311 157 I HN 0.431 nan 8.210 nan 0.000 0.426 158 E N 6.515 126.705 120.200 -0.018 0.000 2.393 158 E HA 0.681 5.036 4.350 0.008 0.000 0.273 158 E C -2.039 174.454 176.600 -0.179 0.000 0.918 158 E CA -0.964 55.358 56.400 -0.130 0.000 0.773 158 E CB 2.840 32.476 29.700 -0.107 0.000 1.275 158 E HN 0.342 nan 8.360 nan 0.000 0.451 159 L N 1.404 122.377 121.223 -0.416 0.000 2.386 159 L HA 0.502 4.847 4.340 0.008 0.000 0.271 159 L C -1.402 175.092 176.870 -0.627 0.000 0.993 159 L CA -0.339 54.215 54.840 -0.476 0.000 0.819 159 L CB 1.491 43.257 42.059 -0.489 0.000 1.294 159 L HN 0.551 nan 8.230 nan 0.000 0.414 160 F N 3.871 123.726 119.950 -0.160 0.000 2.477 160 F HA 0.576 5.108 4.527 0.008 0.000 0.335 160 F C -0.415 175.288 175.800 -0.161 0.000 1.130 160 F CA -0.645 57.312 58.000 -0.072 0.000 0.948 160 F CB 1.164 40.167 39.000 0.005 0.000 1.154 160 F HN 0.074 nan 8.300 nan 0.000 0.439 161 L N 5.438 126.669 121.223 0.013 0.000 2.287 161 L HA 0.640 4.984 4.340 0.008 0.000 0.287 161 L C -0.779 176.108 176.870 0.028 0.000 1.022 161 L CA -0.596 54.216 54.840 -0.047 0.000 0.814 161 L CB 1.158 43.161 42.059 -0.092 0.000 1.217 161 L HN 0.519 nan 8.230 nan 0.000 0.420 162 L N 2.536 123.772 121.223 0.021 0.000 2.362 162 L HA 0.760 5.105 4.340 0.008 0.000 0.271 162 L C -0.188 176.696 176.870 0.023 0.000 1.002 162 L CA -0.432 54.426 54.840 0.030 0.000 0.818 162 L CB 2.081 44.156 42.059 0.027 0.000 1.298 162 L HN 0.561 nan 8.230 nan 0.000 0.420 163 S N 0.075 115.790 115.700 0.024 0.000 2.535 163 S HA 0.198 4.673 4.470 0.008 0.000 0.272 163 S C -1.412 173.200 174.600 0.020 0.000 1.149 163 S CA -0.631 57.583 58.200 0.023 0.000 0.888 163 S CB 1.745 64.961 63.200 0.027 0.000 1.110 163 S HN 0.712 nan 8.310 nan 0.000 0.463 164 D N 3.236 123.646 120.400 0.018 0.000 2.688 164 D HA 0.338 4.983 4.640 0.008 0.000 0.228 164 D C 0.203 176.512 176.300 0.015 0.000 1.116 164 D CA -0.003 54.006 54.000 0.014 0.000 1.023 164 D CB -0.508 40.300 40.800 0.013 0.000 1.100 164 D HN 0.430 nan 8.370 nan 0.000 0.487 165 V N -1.805 118.119 119.914 0.016 0.000 3.126 165 V HA 0.800 4.924 4.120 0.008 0.000 0.314 165 V C 1.461 177.563 176.094 0.014 0.000 1.138 165 V CA -0.130 62.179 62.300 0.016 0.000 1.034 165 V CB 0.916 32.750 31.823 0.018 0.000 1.075 165 V HN 0.102 nan 8.190 nan 0.000 0.442 166 S N 0.600 116.308 115.700 0.013 0.000 2.371 166 S HA 0.267 4.742 4.470 0.008 0.000 0.224 166 S C 1.084 175.692 174.600 0.013 0.000 1.029 166 S CA 1.572 59.779 58.200 0.012 0.000 0.978 166 S CB -0.294 62.913 63.200 0.010 0.000 0.833 166 S HN 1.572 nan 8.310 nan 0.000 0.466 167 T N -1.565 112.998 114.554 0.015 0.000 2.841 167 T HA 0.470 4.825 4.350 0.008 0.000 0.296 167 T C -0.276 174.437 174.700 0.020 0.000 1.166 167 T CA 0.228 62.338 62.100 0.017 0.000 1.007 167 T CB 1.394 70.271 68.868 0.015 0.000 1.253 167 T HN 0.090 nan 8.240 nan 0.000 0.511 168 D N 0.248 120.661 120.400 0.023 0.000 2.378 168 D HA -0.032 4.612 4.640 0.008 0.000 0.227 168 D C 1.453 177.767 176.300 0.025 0.000 1.012 168 D CA 0.873 54.889 54.000 0.026 0.000 0.905 168 D CB -0.326 40.490 40.800 0.028 0.000 0.895 168 D HN 0.544 nan 8.370 nan 0.000 0.532 169 S N -1.984 113.729 115.700 0.021 0.000 2.578 169 S HA 0.137 4.612 4.470 0.008 0.000 0.231 169 S C 0.472 175.083 174.600 0.019 0.000 0.994 169 S CA -0.674 57.538 58.200 0.020 0.000 0.956 169 S CB -0.356 62.854 63.200 0.017 0.000 0.870 169 S HN 0.011 nan 8.310 nan 0.000 0.494 170 T N 5.579 120.144 114.554 0.019 0.000 2.799 170 T HA 0.286 4.640 4.350 0.008 0.000 0.296 170 T C -2.672 172.039 174.700 0.020 0.000 0.947 170 T CA -0.671 61.439 62.100 0.018 0.000 1.141 170 T CB 0.455 69.333 68.868 0.017 0.000 0.891 170 T HN 0.184 nan 8.240 nan 0.000 0.533 171 P HA 0.114 nan 4.420 nan 0.000 0.264 171 P C -0.219 177.093 177.300 0.020 0.000 1.193 171 P CA -0.094 63.018 63.100 0.019 0.000 0.763 171 P CB 0.194 31.904 31.700 0.016 0.000 0.810 172 I N 6.413 126.997 120.570 0.023 0.000 2.436 172 I HA 0.126 4.300 4.170 0.008 0.000 0.289 172 I C -1.717 174.413 176.117 0.020 0.000 1.083 172 I CA -1.891 59.423 61.300 0.024 0.000 1.372 172 I CB 0.312 38.330 38.000 0.030 0.000 1.408 172 I HN 0.224 nan 8.210 nan 0.000 0.516 173 P HA 0.024 nan 4.420 nan 0.000 0.269 173 P C -0.364 176.945 177.300 0.015 0.000 1.215 173 P CA -0.403 62.707 63.100 0.015 0.000 0.780 173 P CB 0.416 32.124 31.700 0.014 0.000 0.898 174 Q N 0.543 120.351 119.800 0.013 0.000 2.310 174 Q HA -0.043 4.302 4.340 0.008 0.000 0.315 174 Q C 1.052 177.060 176.000 0.013 0.000 1.081 174 Q CA 1.445 57.255 55.803 0.013 0.000 0.981 174 Q CB -1.014 27.730 28.738 0.010 0.000 1.184 174 Q HN 0.738 nan 8.270 nan 0.000 0.389 175 D N -1.390 119.019 120.400 0.014 0.000 3.059 175 D HA -0.260 4.385 4.640 0.008 0.000 0.213 175 D C 0.124 176.435 176.300 0.017 0.000 1.144 175 D CA 0.807 54.816 54.000 0.015 0.000 0.975 175 D CB -1.163 39.644 40.800 0.012 0.000 1.125 175 D HN 1.074 nan 8.370 nan 0.000 0.412 176 A N -0.022 122.809 122.820 0.018 0.000 2.304 176 A HA 0.628 4.953 4.320 0.008 0.000 0.271 176 A C 0.872 178.471 177.584 0.024 0.000 1.091 176 A CA 0.491 52.540 52.037 0.020 0.000 0.812 176 A CB 0.928 19.939 19.000 0.020 0.000 1.056 176 A HN 0.881 nan 8.150 nan 0.000 0.489 177 T N -1.105 113.464 114.554 0.025 0.000 2.907 177 T HA 0.590 4.945 4.350 0.008 0.000 0.284 177 T C -0.484 174.234 174.700 0.030 0.000 1.004 177 T CA -0.630 61.487 62.100 0.030 0.000 1.063 177 T CB 1.048 69.935 68.868 0.032 0.000 0.992 177 T HN 0.558 nan 8.240 nan 0.000 0.483 178 V N 3.225 123.158 119.914 0.033 0.000 2.448 178 V HA 0.431 4.556 4.120 0.008 0.000 0.295 178 V C -0.122 175.989 176.094 0.029 0.000 1.025 178 V CA -0.870 61.448 62.300 0.031 0.000 0.859 178 V CB 1.534 33.380 31.823 0.038 0.000 0.988 178 V HN 0.906 nan 8.190 nan 0.000 0.431 179 E N 4.676 124.889 120.200 0.022 0.000 2.216 179 E HA 0.567 4.921 4.350 0.008 0.000 0.279 179 E C -0.874 175.717 176.600 -0.015 0.000 0.997 179 E CA -0.355 56.057 56.400 0.022 0.000 0.817 179 E CB 2.693 32.407 29.700 0.024 0.000 1.096 179 E HN 0.508 nan 8.360 nan 0.000 0.393 180 I N 3.108 123.659 120.570 -0.032 0.000 2.418 180 I HA 0.181 4.356 4.170 0.008 0.000 0.287 180 I C -0.650 175.370 176.117 -0.163 0.000 1.008 180 I CA -0.998 60.181 61.300 -0.202 0.000 1.104 180 I CB 1.505 39.264 38.000 -0.401 0.000 1.264 180 I HN 0.171 nan 8.210 nan 0.000 0.438 181 L N 7.671 128.841 121.223 -0.089 0.000 2.265 181 L HA 0.518 4.862 4.340 0.008 0.000 0.289 181 L C -1.048 175.841 176.870 0.031 0.000 1.033 181 L CA 0.185 55.073 54.840 0.080 0.000 0.814 181 L CB 0.341 42.529 42.059 0.216 0.000 1.203 181 L HN 0.231 nan 8.230 nan 0.000 0.423 182 F N 4.191 124.214 119.950 0.122 0.000 2.394 182 F HA 0.411 4.944 4.527 0.009 0.000 0.340 182 F C 0.082 175.924 175.800 0.070 0.000 1.105 182 F CA -0.254 57.774 58.000 0.046 0.000 1.124 182 F CB 0.911 39.856 39.000 -0.091 0.000 1.145 182 F HN 0.526 nan 8.300 nan 0.000 0.505 183 H N 1.130 120.249 119.070 0.081 0.000 2.744 183 H HA 0.606 5.168 4.556 0.009 0.000 0.339 183 H C -1.504 173.751 175.328 -0.123 0.000 1.004 183 H CA -0.826 55.103 56.048 -0.199 0.000 1.257 183 H CB 1.438 31.148 29.762 -0.087 0.000 1.552 183 H HN 0.489 nan 8.280 nan 0.000 0.522 184 S N 4.301 119.766 115.700 -0.392 0.000 2.538 184 S HA 0.225 4.700 4.470 0.008 0.000 0.288 184 S C -0.641 173.914 174.600 -0.076 0.000 1.108 184 S CA -1.008 57.080 58.200 -0.188 0.000 0.971 184 S CB 1.279 64.399 63.200 -0.134 0.000 1.041 184 S HN 0.776 nan 8.310 nan 0.000 0.483 185 N N 1.714 120.490 118.700 0.126 0.000 2.468 185 N HA -0.037 4.708 4.740 0.008 0.000 0.265 185 N C 0.805 176.506 175.510 0.318 0.000 1.199 185 N CA 0.336 53.522 53.050 0.227 0.000 0.928 185 N CB 0.383 39.065 38.487 0.325 0.000 1.059 185 N HN 0.696 nan 8.380 nan 0.000 0.467 186 H N 3.729 122.899 119.070 0.166 0.000 2.521 186 H HA -0.075 4.487 4.556 0.009 0.000 0.286 186 H C 1.615 176.970 175.328 0.045 0.000 1.034 186 H CA 0.536 56.694 56.048 0.183 0.000 1.278 186 H CB 0.297 30.172 29.762 0.188 0.000 1.386 186 H HN 0.557 nan 8.280 nan 0.000 0.567 187 L N 0.018 121.197 121.223 -0.073 0.000 2.079 187 L HA -0.178 4.167 4.340 0.008 0.000 0.210 187 L C 1.406 177.992 176.870 -0.473 0.000 1.081 187 L CA 1.630 56.208 54.840 -0.438 0.000 0.752 187 L CB -0.861 40.681 42.059 -0.863 0.000 0.896 187 L HN 0.064 nan 8.230 nan 0.000 0.433 188 F N -2.368 117.538 119.950 -0.074 0.000 2.797 188 F HA 0.173 4.704 4.527 0.007 0.000 0.302 188 F C 0.003 175.422 175.800 -0.636 0.000 1.130 188 F CA -0.285 57.422 58.000 -0.487 0.000 1.387 188 F CB -0.601 37.937 39.000 -0.772 0.000 1.107 188 F HN 0.025 nan 8.300 nan 0.000 0.577 189 W N -0.799 120.601 121.300 0.167 0.000 3.025 189 W HA 0.392 5.058 4.660 0.011 0.000 0.343 189 W C -0.897 175.725 176.519 0.171 0.000 1.246 189 W CA -1.317 56.103 57.345 0.126 0.000 1.178 189 W CB 0.372 29.867 29.460 0.058 0.000 1.463 189 W HN -0.253 nan 8.180 nan 0.000 0.578 190 D N -0.885 119.743 120.400 0.381 0.000 2.616 190 D HA 0.483 5.127 4.640 0.008 0.000 0.260 190 D C 1.321 177.684 176.300 0.104 0.000 1.158 190 D CA -0.300 53.876 54.000 0.293 0.000 1.085 190 D CB 0.101 41.032 40.800 0.220 0.000 1.222 190 D HN 0.481 nan 8.370 nan 0.000 0.626 191 G N -0.558 108.239 108.800 -0.004 0.000 2.462 191 G HA2 -0.151 3.813 3.960 0.008 0.000 0.220 191 G HA3 -0.151 3.813 3.960 0.008 0.000 0.220 191 G C 1.188 175.904 174.900 -0.306 0.000 1.121 191 G CA 0.629 45.606 45.100 -0.205 0.000 0.758 191 G HN 0.395 nan 8.290 nan 0.000 0.559 192 I N 1.587 121.974 120.570 -0.305 0.000 2.206 192 I HA 0.010 4.184 4.170 0.008 0.000 0.239 192 I C 3.084 178.834 176.117 -0.612 0.000 1.078 192 I CA 1.274 62.212 61.300 -0.603 0.000 1.367 192 I CB -1.671 36.066 38.000 -0.440 0.000 1.078 192 I HN 0.202 nan 8.210 nan 0.000 0.413 193 G N 0.064 108.687 108.800 -0.294 0.000 2.476 193 G HA2 -0.323 3.642 3.960 0.008 0.000 0.218 193 G HA3 -0.323 3.642 3.960 0.008 0.000 0.218 193 G C 1.999 176.838 174.900 -0.102 0.000 1.164 193 G CA 1.176 46.176 45.100 -0.166 0.000 0.768 193 G HN 0.465 nan 8.290 nan 0.000 0.560 194 C N 0.140 119.313 119.300 -0.211 0.000 2.446 194 C HA 0.119 4.584 4.460 0.008 0.000 0.277 194 C C 3.020 177.760 174.990 -0.417 0.000 1.275 194 C CA 0.995 59.645 59.018 -0.612 0.000 1.727 194 C CB -0.883 26.507 27.740 -0.584 0.000 2.010 194 C HN 0.499 nan 8.230 nan 0.000 0.486 195 R N 0.440 120.762 120.500 -0.297 0.000 2.091 195 R HA -0.123 4.222 4.340 0.008 0.000 0.238 195 R C 2.341 178.509 176.300 -0.221 0.000 1.136 195 R CA 1.624 57.574 56.100 -0.250 0.000 0.959 195 R CB -0.230 29.977 30.300 -0.155 0.000 0.856 195 R HN 0.586 nan 8.270 nan 0.000 0.437 196 K N -0.388 119.829 120.400 -0.305 0.000 2.057 196 K HA -0.169 4.156 4.320 0.008 0.000 0.207 196 K C 1.844 178.488 176.600 0.073 0.000 1.049 196 K CA 1.389 57.590 56.287 -0.143 0.000 0.931 196 K CB -0.232 31.990 32.500 -0.463 0.000 0.714 196 K HN 0.081 nan 8.250 nan 0.000 0.440 197 F N 1.221 121.157 119.950 -0.023 0.000 2.171 197 F HA -0.206 4.325 4.527 0.007 0.000 0.300 197 F C 1.945 177.622 175.800 -0.206 0.000 1.090 197 F CA 0.985 58.998 58.000 0.022 0.000 1.293 197 F CB -0.110 38.832 39.000 -0.096 0.000 1.013 197 F HN -0.268 nan 8.300 nan 0.000 0.486 198 V N 0.102 119.788 119.914 -0.380 0.000 2.332 198 V HA -0.280 3.845 4.120 0.008 0.000 0.248 198 V C 2.699 178.371 176.094 -0.704 0.000 1.055 198 V CA 2.038 63.834 62.300 -0.839 0.000 1.038 198 V CB -1.557 29.568 31.823 -1.164 0.000 0.651 198 V HN 0.533 nan 8.190 nan 0.000 0.450 199 G N -0.629 107.967 108.800 -0.341 0.000 2.408 199 G HA2 -0.229 3.736 3.960 0.008 0.000 0.217 199 G HA3 -0.229 3.736 3.960 0.008 0.000 0.217 199 G C 1.243 176.131 174.900 -0.020 0.000 1.150 199 G CA 0.906 45.945 45.100 -0.101 0.000 0.776 199 G HN 0.499 nan 8.290 nan 0.000 0.542 200 D N 0.677 121.039 120.400 -0.063 0.000 2.123 200 D HA -0.084 4.561 4.640 0.008 0.000 0.196 200 D C 2.638 178.895 176.300 -0.072 0.000 0.992 200 D CA 0.559 54.535 54.000 -0.040 0.000 0.833 200 D CB -0.288 40.460 40.800 -0.087 0.000 0.954 200 D HN 0.293 nan 8.370 nan 0.000 0.455 201 L N -0.086 121.019 121.223 -0.196 0.000 2.083 201 L HA -0.158 4.187 4.340 0.008 0.000 0.209 201 L C 2.417 179.460 176.870 0.288 0.000 1.083 201 L CA 0.679 55.530 54.840 0.019 0.000 0.752 201 L CB -0.335 41.787 42.059 0.104 0.000 0.899 201 L HN -0.034 nan 8.230 nan 0.000 0.433 202 F N 0.195 120.229 119.950 0.140 0.000 2.234 202 F HA -0.143 4.388 4.527 0.007 0.000 0.299 202 F C 2.725 178.565 175.800 0.066 0.000 1.087 202 F CA 1.057 59.147 58.000 0.150 0.000 1.340 202 F CB -0.897 38.209 39.000 0.177 0.000 1.031 202 F HN 0.083 nan 8.300 nan 0.000 0.500 203 R N 0.620 121.263 120.500 0.239 0.000 2.062 203 R HA -0.121 4.224 4.340 0.008 0.000 0.231 203 R C 2.150 178.494 176.300 0.073 0.000 1.136 203 R CA 1.355 57.533 56.100 0.129 0.000 0.948 203 R CB -0.526 29.838 30.300 0.106 0.000 0.845 203 R HN 0.257 nan 8.270 nan 0.000 0.430 204 L N 0.373 121.642 121.223 0.077 0.000 2.093 204 L HA -0.098 4.247 4.340 0.008 0.000 0.208 204 L C 2.493 179.413 176.870 0.083 0.000 1.085 204 L CA 0.598 55.481 54.840 0.072 0.000 0.755 204 L CB -0.319 41.802 42.059 0.103 0.000 0.904 204 L HN 0.145 nan 8.230 nan 0.000 0.435 205 V N 0.350 120.285 119.914 0.035 0.000 2.720 205 V HA -0.163 3.961 4.120 0.008 0.000 0.256 205 V C 2.303 178.369 176.094 -0.047 0.000 1.082 205 V CA 1.850 64.111 62.300 -0.064 0.000 1.101 205 V CB -0.440 31.050 31.823 -0.555 0.000 0.693 205 V HN 0.533 nan 8.190 nan 0.000 0.479 206 G N -1.007 107.761 108.800 -0.054 0.000 2.470 206 G HA2 -0.200 3.765 3.960 0.008 0.000 0.220 206 G HA3 -0.200 3.765 3.960 0.008 0.000 0.220 206 G C 1.678 176.493 174.900 -0.142 0.000 1.121 206 G CA 1.002 46.059 45.100 -0.072 0.000 0.766 206 G HN 0.559 nan 8.290 nan 0.000 0.553 207 S N -0.430 115.110 115.700 -0.266 0.000 2.474 207 S HA -0.005 4.470 4.470 0.008 0.000 0.235 207 S C 1.409 175.602 174.600 -0.679 0.000 0.997 207 S CA 0.665 58.544 58.200 -0.536 0.000 0.949 207 S CB -0.217 62.463 63.200 -0.867 0.000 0.766 207 S HN 0.579 nan 8.310 nan 0.000 0.517 208 Y N 0.176 120.438 120.300 -0.063 0.000 2.445 208 Y HA 0.440 4.994 4.550 0.007 0.000 0.247 208 Y C 0.465 176.332 175.900 -0.054 0.000 1.129 208 Y CA -0.983 57.083 58.100 -0.058 0.000 1.251 208 Y CB 0.038 38.458 38.460 -0.067 0.000 1.176 208 Y HN 0.101 nan 8.280 nan 0.000 0.522 209 I N 0.681 121.266 120.570 0.024 0.000 2.452 209 I HA 0.286 4.461 4.170 0.008 0.000 0.287 209 I C 1.249 177.367 176.117 0.002 0.000 1.079 209 I CA 0.799 62.105 61.300 0.011 0.000 1.387 209 I CB 0.331 38.324 38.000 -0.012 0.000 1.404 209 I HN 0.476 nan 8.210 nan 0.000 0.522 210 G N 3.239 112.048 108.800 0.015 0.000 2.179 210 G HA2 -0.187 3.778 3.960 0.008 0.000 0.220 210 G HA3 -0.187 3.778 3.960 0.008 0.000 0.220 210 G C 0.187 175.094 174.900 0.011 0.000 0.990 210 G CA 0.086 45.190 45.100 0.008 0.000 0.646 210 G HN 0.932 nan 8.290 nan 0.000 0.517 214 S N -0.554 115.197 115.700 0.085 0.000 2.420 214 S HA -0.281 4.194 4.470 0.008 0.000 0.237 214 S C 2.037 176.675 174.600 0.063 0.000 1.023 214 S CA 1.468 59.739 58.200 0.118 0.000 0.991 214 S CB -0.449 62.827 63.200 0.127 0.000 0.792 214 S HN 0.234 nan 8.310 nan 0.000 0.488 215 R N 1.247 121.769 120.500 0.038 0.000 2.189 215 R HA 0.092 4.437 4.340 0.008 0.000 0.223 215 R C 1.803 178.115 176.300 0.021 0.000 1.092 215 R CA 1.541 57.656 56.100 0.025 0.000 0.989 215 R CB -1.283 29.029 30.300 0.019 0.000 0.876 215 R HN 0.879 nan 8.270 nan 0.000 0.457 216 E N -0.290 119.923 120.200 0.022 0.000 2.478 216 E HA 0.148 4.502 4.350 0.008 0.000 0.194 216 E C 0.360 176.964 176.600 0.006 0.000 1.045 216 E CA 0.017 56.423 56.400 0.011 0.000 0.868 216 E CB 0.011 29.716 29.700 0.009 0.000 0.885 216 E HN 0.481 nan 8.360 nan 0.000 0.505 217 M N 1.317 120.928 119.600 0.018 0.000 2.245 217 M HA 0.047 4.532 4.480 0.008 0.000 0.330 217 M C 0.530 176.817 176.300 -0.021 0.000 1.098 217 M CA 0.139 55.443 55.300 0.007 0.000 1.172 217 M CB 0.380 33.007 32.600 0.044 0.000 1.467 217 M HN -0.210 nan 8.290 nan 0.000 0.454 218 K N 2.128 122.500 120.400 -0.047 0.000 2.491 218 K HA -0.046 4.279 4.320 0.008 0.000 0.279 218 K C -0.242 176.296 176.600 -0.104 0.000 1.026 218 K CA 0.190 56.431 56.287 -0.077 0.000 1.070 218 K CB 0.421 32.861 32.500 -0.100 0.000 0.887 218 K HN 0.544 nan 8.250 nan 0.000 0.481 219 K N 4.471 124.813 120.400 -0.097 0.000 2.414 219 K HA 0.122 4.447 4.320 0.008 0.000 0.272 219 K C 0.192 176.653 176.600 -0.231 0.000 0.993 219 K CA -0.150 56.069 56.287 -0.114 0.000 0.964 219 K CB 0.077 32.540 32.500 -0.061 0.000 0.925 219 K HN 0.494 nan 8.250 nan 0.000 0.487 220 I N 2.612 122.984 120.570 -0.331 0.000 2.496 220 I HA 0.068 4.243 4.170 0.008 0.000 0.285 220 I C 0.828 176.585 176.117 -0.599 0.000 1.080 220 I CA -0.280 60.624 61.300 -0.661 0.000 1.404 220 I CB 1.073 38.462 38.000 -1.019 0.000 1.403 220 I HN 0.587 nan 8.210 nan 0.000 0.539 221 Q N 6.455 125.978 119.800 -0.462 0.000 2.835 221 Q HA 0.128 4.473 4.340 0.008 0.000 0.235 221 Q C -0.995 174.995 176.000 -0.016 0.000 1.313 221 Q CA -0.228 55.474 55.803 -0.170 0.000 1.053 221 Q CB 0.071 28.760 28.738 -0.082 0.000 1.443 221 Q HN 0.457 nan 8.270 nan 0.000 0.576 222 W N 0.759 122.139 121.300 0.133 0.000 2.257 222 W HA 0.163 4.827 4.660 0.007 0.000 0.337 222 W C 1.466 178.021 176.519 0.060 0.000 1.321 222 W CA 1.214 58.631 57.345 0.120 0.000 1.267 222 W CB 0.562 30.054 29.460 0.053 0.000 1.187 222 W HN 0.824 nan 8.180 nan 0.000 0.565 223 G N 0.746 109.737 108.800 0.319 0.000 2.491 223 G HA2 -0.305 3.660 3.960 0.008 0.000 0.203 223 G HA3 -0.305 3.660 3.960 0.008 0.000 0.203 223 G C 0.949 175.873 174.900 0.041 0.000 1.052 223 G CA 0.096 45.277 45.100 0.134 0.000 0.675 223 G HN 0.508 nan 8.290 nan 0.000 0.504 224 Q N 0.745 120.579 119.800 0.057 0.000 2.488 224 Q HA 0.053 4.398 4.340 0.008 0.000 0.211 224 Q C 2.146 177.936 176.000 -0.350 0.000 0.967 224 Q CA 1.168 56.954 55.803 -0.029 0.000 0.926 224 Q CB 0.030 28.872 28.738 0.175 0.000 0.992 224 Q HN 0.776 nan 8.270 nan 0.000 0.506 225 E N 0.942 120.804 120.200 -0.565 0.000 2.442 225 E HA -0.087 4.268 4.350 0.008 0.000 0.195 225 E C 1.557 177.841 176.600 -0.527 0.000 1.030 225 E CA 0.317 56.208 56.400 -0.848 0.000 0.869 225 E CB -0.126 29.064 29.700 -0.851 0.000 0.857 225 E HN 0.409 nan 8.360 nan 0.000 0.505 226 I N 2.422 122.790 120.570 -0.337 0.000 2.208 226 I HA -0.316 3.858 4.170 0.008 0.000 0.245 226 I C 2.599 178.479 176.117 -0.395 0.000 1.097 226 I CA 2.169 63.255 61.300 -0.357 0.000 1.363 226 I CB -0.360 37.520 38.000 -0.200 0.000 1.051 226 I HN 0.166 nan 8.210 nan 0.000 0.413 227 K N 0.376 120.602 120.400 -0.291 0.000 2.442 227 K HA -0.122 4.202 4.320 0.008 0.000 0.198 227 K C 1.286 177.745 176.600 -0.235 0.000 1.044 227 K CA 1.307 57.460 56.287 -0.224 0.000 0.948 227 K CB -0.332 32.080 32.500 -0.147 0.000 0.762 227 K HN 0.287 nan 8.250 nan 0.000 0.472 228 N N 0.968 119.468 118.700 -0.332 0.000 2.446 228 N HA 0.062 4.807 4.740 0.008 0.000 0.179 228 N C 0.243 175.574 175.510 -0.298 0.000 1.054 228 N CA 0.259 53.117 53.050 -0.319 0.000 0.905 228 N CB -0.066 38.158 38.487 -0.439 0.000 0.973 228 N HN 0.171 nan 8.380 nan 0.000 0.448 229 L N 1.573 122.556 121.223 -0.399 0.000 2.525 229 L HA -0.021 4.324 4.340 0.008 0.000 0.278 229 L C 0.545 177.344 176.870 -0.119 0.000 1.218 229 L CA 0.058 54.687 54.840 -0.352 0.000 0.878 229 L CB 0.203 41.888 42.059 -0.623 0.000 1.127 229 L HN -0.031 nan 8.230 nan 0.000 0.492 230 S N 4.753 120.398 115.700 -0.093 0.000 2.558 230 S HA 0.061 4.536 4.470 0.008 0.000 0.293 230 S C -1.925 172.750 174.600 0.126 0.000 1.292 230 S CA -0.900 57.210 58.200 -0.151 0.000 1.063 230 S CB 0.069 62.818 63.200 -0.752 0.000 0.831 230 S HN 0.445 nan 8.310 nan 0.000 0.499 231 P HA 0.277 nan 4.420 nan 0.000 0.274 231 P C -2.835 174.664 177.300 0.331 0.000 1.246 231 P CA -1.897 61.413 63.100 0.349 0.000 0.795 231 P CB -0.721 31.150 31.700 0.285 0.000 1.006 232 P HA -0.045 nan 4.420 nan 0.000 0.263 232 P C 1.307 178.718 177.300 0.184 0.000 1.195 232 P CA 0.182 63.324 63.100 0.070 0.000 0.762 232 P CB 0.269 31.956 31.700 -0.022 0.000 0.799 233 V N 5.165 125.205 119.914 0.211 0.000 2.282 233 V HA -0.258 3.867 4.120 0.008 0.000 0.249 233 V C 1.904 178.011 176.094 0.021 0.000 1.057 233 V CA 2.310 64.669 62.300 0.100 0.000 1.032 233 V CB -0.629 31.218 31.823 0.039 0.000 0.645 233 V HN 0.327 nan 8.190 nan 0.000 0.447 234 V N 0.462 120.393 119.914 0.028 0.000 2.287 234 V HA -0.239 3.886 4.120 0.008 0.000 0.248 234 V C 2.244 178.366 176.094 0.046 0.000 1.053 234 V CA 2.443 64.763 62.300 0.034 0.000 1.027 234 V CB -0.897 30.978 31.823 0.087 0.000 0.646 234 V HN 0.609 nan 8.190 nan 0.000 0.447 235 D N -0.193 120.249 120.400 0.069 0.000 2.371 235 D HA -0.041 4.604 4.640 0.008 0.000 0.221 235 D C 2.018 178.361 176.300 0.072 0.000 0.986 235 D CA 0.930 54.973 54.000 0.070 0.000 0.899 235 D CB 0.122 40.972 40.800 0.084 0.000 0.902 235 D HN 0.421 nan 8.370 nan 0.000 0.530 236 S N -0.231 115.510 115.700 0.070 0.000 2.540 236 S HA 0.159 4.633 4.470 0.008 0.000 0.218 236 S C 0.970 175.584 174.600 0.024 0.000 0.977 236 S CA -0.296 57.942 58.200 0.064 0.000 0.918 236 S CB 0.701 63.952 63.200 0.083 0.000 0.806 236 S HN 0.164 nan 8.310 nan 0.000 0.496 237 L N 1.684 122.920 121.223 0.022 0.000 2.436 237 L HA 0.271 4.616 4.340 0.008 0.000 0.265 237 L C 1.391 178.286 176.870 0.042 0.000 1.168 237 L CA -0.350 54.511 54.840 0.035 0.000 0.815 237 L CB 0.492 42.571 42.059 0.033 0.000 1.109 237 L HN -0.010 nan 8.230 nan 0.000 0.462 238 K N 1.194 121.629 120.400 0.057 0.000 2.097 238 K HA -0.079 4.245 4.320 0.008 0.000 0.206 238 K C 0.381 177.006 176.600 0.041 0.000 1.049 238 K CA 0.911 57.225 56.287 0.044 0.000 0.933 238 K CB -0.049 32.477 32.500 0.042 0.000 0.717 238 K HN 0.312 nan 8.250 nan 0.000 0.442 239 L N 1.896 123.151 121.223 0.054 0.000 2.380 239 L HA 0.056 4.401 4.340 0.008 0.000 0.273 239 L C -0.359 176.513 176.870 0.004 0.000 1.138 239 L CA -0.104 54.755 54.840 0.032 0.000 0.832 239 L CB 0.847 42.931 42.059 0.043 0.000 1.124 239 L HN -0.041 nan 8.230 nan 0.000 0.454 240 D N 4.245 124.641 120.400 -0.008 0.000 2.352 240 D HA 0.046 4.691 4.640 0.008 0.000 0.245 240 D C 1.280 177.545 176.300 -0.058 0.000 1.224 240 D CA -0.058 53.929 54.000 -0.022 0.000 0.879 240 D CB 0.576 41.368 40.800 -0.014 0.000 1.057 240 D HN 0.544 nan 8.370 nan 0.000 0.491 241 I N 1.457 121.980 120.570 -0.079 0.000 2.614 241 I HA -0.174 4.001 4.170 0.008 0.000 0.258 241 I C 1.175 177.206 176.117 -0.144 0.000 1.189 241 I CA 0.797 62.003 61.300 -0.156 0.000 1.462 241 I CB -0.369 37.536 38.000 -0.158 0.000 1.092 241 I HN 0.133 nan 8.210 nan 0.000 0.442 242 N N 1.211 119.865 118.700 -0.076 0.000 2.348 242 N HA -0.183 4.562 4.740 0.008 0.000 0.185 242 N C 1.721 177.199 175.510 -0.054 0.000 1.019 242 N CA 1.908 54.927 53.050 -0.053 0.000 0.880 242 N CB -0.331 38.140 38.487 -0.028 0.000 0.965 242 N HN 0.679 nan 8.380 nan 0.000 0.437 243 T N -1.572 112.944 114.554 -0.063 0.000 3.088 243 T HA 0.094 4.449 4.350 0.008 0.000 0.259 243 T C 0.661 175.330 174.700 -0.052 0.000 1.122 243 T CA 0.068 62.142 62.100 -0.043 0.000 1.095 243 T CB -0.269 68.582 68.868 -0.028 0.000 0.930 243 T HN 0.024 nan 8.240 nan 0.000 0.508 244 L N 1.313 122.464 121.223 -0.121 0.000 2.439 244 L HA 0.569 4.913 4.340 0.008 0.000 0.269 244 L C 1.246 178.100 176.870 -0.026 0.000 1.179 244 L CA -0.083 54.670 54.840 -0.145 0.000 0.828 244 L CB 0.610 42.356 42.059 -0.521 0.000 1.106 244 L HN 0.396 nan 8.230 nan 0.000 0.467 245 G N -0.333 108.491 108.800 0.041 0.000 3.265 245 G HA2 0.192 4.157 3.960 0.008 0.000 0.171 245 G HA3 0.192 4.157 3.960 0.008 0.000 0.171 245 G C 0.631 175.571 174.900 0.067 0.000 1.110 245 G CA 0.452 45.584 45.100 0.053 0.000 0.855 245 G HN 0.561 nan 8.290 nan 0.000 0.658 246 S N -0.518 115.205 115.700 0.038 0.000 2.428 246 S HA -0.069 4.406 4.470 0.008 0.000 0.230 246 S C 1.988 176.590 174.600 0.004 0.000 1.014 246 S CA 1.896 60.102 58.200 0.011 0.000 0.957 246 S CB -0.080 63.122 63.200 0.004 0.000 0.784 246 S HN 0.466 nan 8.310 nan 0.000 0.499 247 E N 1.066 121.296 120.200 0.050 0.000 2.058 247 E HA -0.135 4.219 4.350 0.008 0.000 0.194 247 E C 1.631 178.241 176.600 0.017 0.000 0.997 247 E CA 1.366 57.818 56.400 0.087 0.000 0.801 247 E CB -0.929 28.887 29.700 0.194 0.000 0.746 247 E HN 0.761 nan 8.360 nan 0.000 0.450 248 F N 1.865 121.638 119.950 -0.295 0.000 2.102 248 F HA -0.085 4.447 4.527 0.008 0.000 0.298 248 F C 2.003 177.525 175.800 -0.463 0.000 1.105 248 F CA 2.168 59.694 58.000 -0.790 0.000 1.239 248 F CB -0.567 38.002 39.000 -0.718 0.000 0.991 248 F HN 0.146 nan 8.300 nan 0.000 0.474 249 D N 0.416 120.613 120.400 -0.338 0.000 2.123 249 D HA -0.177 4.468 4.640 0.008 0.000 0.196 249 D C 1.876 177.997 176.300 -0.299 0.000 0.992 249 D CA 1.647 55.438 54.000 -0.349 0.000 0.833 249 D CB -0.514 40.197 40.800 -0.149 0.000 0.954 249 D HN 0.342 nan 8.370 nan 0.000 0.455 250 D N 0.065 120.346 120.400 -0.198 0.000 2.117 250 D HA -0.107 4.538 4.640 0.008 0.000 0.198 250 D C 1.969 178.179 176.300 -0.150 0.000 0.982 250 D CA 0.806 54.722 54.000 -0.140 0.000 0.828 250 D CB -0.079 40.672 40.800 -0.082 0.000 0.967 250 D HN 0.047 nan 8.370 nan 0.000 0.464 251 K N 0.478 120.769 120.400 -0.182 0.000 2.057 251 K HA -0.053 4.272 4.320 0.008 0.000 0.207 251 K C 2.028 178.571 176.600 -0.095 0.000 1.049 251 K CA 0.789 56.990 56.287 -0.144 0.000 0.931 251 K CB -0.533 31.941 32.500 -0.044 0.000 0.714 251 K HN 0.105 nan 8.250 nan 0.000 0.440 252 C N -0.165 118.934 119.300 -0.334 0.000 2.429 252 C HA -0.088 4.377 4.460 0.008 0.000 0.277 252 C C 2.471 177.351 174.990 -0.184 0.000 1.262 252 C CA 1.459 60.280 59.018 -0.329 0.000 1.733 252 C CB -1.000 26.360 27.740 -0.632 0.000 2.010 252 C HN 0.563 nan 8.230 nan 0.000 0.483 253 T N 0.147 114.582 114.554 -0.199 0.000 2.777 253 T HA -0.196 4.159 4.350 0.008 0.000 0.266 253 T C 1.741 176.392 174.700 -0.083 0.000 1.040 253 T CA 1.613 63.614 62.100 -0.165 0.000 1.141 253 T CB -0.337 68.441 68.868 -0.150 0.000 0.868 253 T HN 0.705 nan 8.240 nan 0.000 0.444 254 E N -0.219 119.976 120.200 -0.009 0.000 2.085 254 E HA -0.205 4.150 4.350 0.008 0.000 0.194 254 E C 1.956 178.640 176.600 0.140 0.000 0.994 254 E CA 1.133 57.579 56.400 0.076 0.000 0.801 254 E CB -0.215 29.554 29.700 0.115 0.000 0.743 254 E HN 0.641 nan 8.360 nan 0.000 0.453 255 Y N 1.255 121.630 120.300 0.124 0.000 2.133 255 Y HA -0.218 4.336 4.550 0.007 0.000 0.287 255 Y C 2.698 178.506 175.900 -0.152 0.000 1.134 255 Y CA 2.541 60.629 58.100 -0.021 0.000 1.133 255 Y CB -0.587 37.833 38.460 -0.067 0.000 0.987 255 Y HN 0.208 nan 8.280 nan 0.000 0.502 256 T N -3.046 111.480 114.554 -0.047 0.000 2.833 256 T HA -0.154 4.200 4.350 0.008 0.000 0.269 256 T C 2.068 176.634 174.700 -0.224 0.000 1.054 256 T CA 1.447 63.424 62.100 -0.205 0.000 1.135 256 T CB -0.752 67.763 68.868 -0.588 0.000 0.869 256 T HN 0.263 nan 8.240 nan 0.000 0.466 257 S N 1.759 117.348 115.700 -0.185 0.000 2.356 257 S HA 0.099 4.574 4.470 0.008 0.000 0.223 257 S C 2.625 177.113 174.600 -0.186 0.000 1.032 257 S CA 1.021 59.133 58.200 -0.146 0.000 1.005 257 S CB -0.829 62.312 63.200 -0.098 0.000 0.867 257 S HN 0.777 nan 8.310 nan 0.000 0.449 258 A N 1.016 123.683 122.820 -0.255 0.000 1.972 258 A HA -0.029 4.296 4.320 0.008 0.000 0.219 258 A C 2.069 179.389 177.584 -0.439 0.000 1.169 258 A CA 1.119 52.955 52.037 -0.334 0.000 0.635 258 A CB -0.625 18.132 19.000 -0.404 0.000 0.810 258 A HN 0.401 nan 8.150 nan 0.000 0.446 259 L N -0.064 120.842 121.223 -0.527 0.000 1.989 259 L HA -0.139 4.206 4.340 0.008 0.000 0.211 259 L C 2.495 179.105 176.870 -0.433 0.000 1.071 259 L CA 2.042 56.550 54.840 -0.554 0.000 0.749 259 L CB -0.570 41.256 42.059 -0.389 0.000 0.890 259 L HN 0.187 nan 8.230 nan 0.000 0.431 260 V N -0.242 119.531 119.914 -0.236 0.000 2.407 260 V HA -0.267 3.858 4.120 0.008 0.000 0.248 260 V C 2.741 178.799 176.094 -0.060 0.000 1.055 260 V CA 1.482 63.730 62.300 -0.087 0.000 1.049 260 V CB -1.405 30.397 31.823 -0.035 0.000 0.662 260 V HN 0.583 nan 8.190 nan 0.000 0.455 261 A N 0.760 123.510 122.820 -0.118 0.000 1.908 261 A HA -0.313 4.011 4.320 0.008 0.000 0.218 261 A C 2.090 179.607 177.584 -0.112 0.000 1.181 261 A CA 2.460 54.438 52.037 -0.098 0.000 0.627 261 A CB -0.884 18.045 19.000 -0.118 0.000 0.818 261 A HN 0.639 nan 8.150 nan 0.000 0.445 262 N N -1.716 116.853 118.700 -0.219 0.000 2.188 262 N HA -0.174 4.571 4.740 0.008 0.000 0.184 262 N C 1.476 176.948 175.510 -0.064 0.000 1.018 262 N CA 1.593 54.515 53.050 -0.213 0.000 0.858 262 N CB -0.406 37.860 38.487 -0.367 0.000 0.989 262 N HN 0.449 nan 8.380 nan 0.000 0.426 263 Y N 0.483 120.689 120.300 -0.156 0.000 2.333 263 Y HA 0.016 4.570 4.550 0.007 0.000 0.290 263 Y C 1.607 177.467 175.900 -0.066 0.000 1.144 263 Y CA 0.994 58.900 58.100 -0.325 0.000 1.228 263 Y CB 0.041 38.242 38.460 -0.431 0.000 0.985 263 Y HN 0.135 nan 8.280 nan 0.000 0.542 264 K N -0.165 120.319 120.400 0.139 0.000 2.358 264 K HA 0.125 4.449 4.320 0.008 0.000 0.197 264 K C 0.785 177.460 176.600 0.126 0.000 1.025 264 K CA 0.224 56.589 56.287 0.130 0.000 1.104 264 K CB 0.328 32.880 32.500 0.086 0.000 0.855 264 K HN 0.136 nan 8.250 nan 0.000 0.531 265 S N 0.164 115.943 115.700 0.131 0.000 2.693 265 S HA 0.505 4.980 4.470 0.008 0.000 0.276 265 S C 0.448 175.130 174.600 0.137 0.000 1.192 265 S CA -0.997 57.261 58.200 0.098 0.000 0.994 265 S CB 1.070 64.290 63.200 0.034 0.000 1.012 265 S HN 0.258 nan 8.310 nan 0.000 0.550 266 R N -0.253 120.311 120.500 0.107 0.000 2.643 266 R HA 0.633 4.978 4.340 0.008 0.000 0.270 266 R C 0.850 177.239 176.300 0.148 0.000 1.061 266 R CA 0.062 56.234 56.100 0.119 0.000 1.107 266 R CB -1.060 29.300 30.300 0.099 0.000 0.999 266 R HN 1.669 nan 8.270 nan 0.000 0.460 267 G N -0.510 108.387 108.800 0.161 0.000 2.529 267 G HA2 0.426 4.391 3.960 0.008 0.000 0.238 267 G HA3 0.426 4.391 3.960 0.008 0.000 0.238 267 G C -0.885 174.118 174.900 0.172 0.000 1.207 267 G CA -0.182 45.022 45.100 0.173 0.000 0.928 267 G HN 0.824 nan 8.290 nan 0.000 0.495 268 M N 1.773 121.467 119.600 0.157 0.000 2.188 268 M HA 0.397 4.882 4.480 0.008 0.000 0.354 268 M C 0.367 176.824 176.300 0.262 0.000 1.342 268 M CA -0.195 55.204 55.300 0.165 0.000 1.117 268 M CB 0.532 33.144 32.600 0.020 0.000 1.670 268 M HN 0.275 nan 8.290 nan 0.000 0.466 269 K N 4.979 125.505 120.400 0.209 0.000 2.448 269 K HA 0.229 4.553 4.320 0.008 0.000 0.278 269 K C -0.879 175.783 176.600 0.103 0.000 1.009 269 K CA 0.344 56.685 56.287 0.091 0.000 0.995 269 K CB 0.232 32.759 32.500 0.045 0.000 0.917 269 K HN 0.593 nan 8.250 nan 0.000 0.481 270 F N -1.073 118.806 119.950 -0.118 0.000 2.603 270 F HA 0.370 4.902 4.527 0.008 0.000 0.317 270 F C -0.699 174.965 175.800 -0.227 0.000 1.066 270 F CA -1.323 56.442 58.000 -0.393 0.000 0.941 270 F CB 1.069 39.714 39.000 -0.591 0.000 1.291 270 F HN 0.292 nan 8.300 nan 0.000 0.472 271 Q N 3.137 122.911 119.800 -0.042 0.000 2.243 271 Q HA 0.421 4.766 4.340 0.008 0.000 0.252 271 Q C -2.528 173.565 176.000 0.155 0.000 0.909 271 Q CA -2.058 53.730 55.803 -0.023 0.000 0.922 271 Q CB 1.678 30.401 28.738 -0.024 0.000 1.215 271 Q HN 0.398 nan 8.270 nan 0.000 0.427 272 P HA 0.320 nan 4.420 nan 0.000 0.274 272 P C -0.083 177.285 177.300 0.112 0.000 1.237 272 P CA 0.208 63.419 63.100 0.185 0.000 0.793 272 P CB 1.085 32.837 31.700 0.086 0.000 0.977 273 G N -0.205 108.658 108.800 0.104 0.000 2.353 273 G HA2 0.293 4.257 3.960 0.008 0.000 0.424 273 G HA3 0.293 4.257 3.960 0.008 0.000 0.424 273 G C -2.548 172.373 174.900 0.035 0.000 1.320 273 G CA -0.608 44.523 45.100 0.052 0.000 0.995 273 G HN 0.710 nan 8.290 nan 0.000 0.580 274 L N -0.075 121.155 121.223 0.011 0.000 2.562 274 L HA 0.927 5.271 4.340 0.008 0.000 0.266 274 L C 0.251 177.110 176.870 -0.019 0.000 0.949 274 L CA 0.802 55.638 54.840 -0.007 0.000 0.879 274 L CB 1.188 43.238 42.059 -0.015 0.000 1.278 274 L HN 2.216 nan 8.230 nan 0.000 0.404 275 A N 4.267 127.069 122.820 -0.030 0.000 3.077 275 A HA 0.756 5.080 4.320 0.008 0.000 0.179 275 A C -1.220 176.317 177.584 -0.079 0.000 0.929 275 A CA -0.402 51.607 52.037 -0.047 0.000 1.294 275 A CB 0.178 19.156 19.000 -0.036 0.000 1.984 275 A HN 0.520 nan 8.150 nan 0.000 0.732 276 L N 1.797 122.954 121.223 -0.109 0.000 2.322 276 L HA 0.453 4.797 4.340 0.008 0.000 0.279 276 L C -2.346 174.395 176.870 -0.215 0.000 1.036 276 L CA -2.125 52.612 54.840 -0.173 0.000 0.807 276 L CB 1.801 43.731 42.059 -0.215 0.000 1.226 276 L HN 0.372 nan 8.230 nan 0.000 0.433 277 P HA 0.198 nan 4.420 nan 0.000 0.271 277 P C -1.059 176.062 177.300 -0.298 0.000 1.220 277 P CA -0.264 62.734 63.100 -0.171 0.000 0.768 277 P CB 1.056 32.757 31.700 0.001 0.000 0.848 278 R N 1.928 122.255 120.500 -0.288 0.000 2.855 278 R HA 0.677 5.021 4.340 0.008 0.000 0.266 278 R C -1.046 175.293 176.300 0.066 0.000 1.034 278 R CA -0.647 55.285 56.100 -0.279 0.000 0.944 278 R CB 1.600 31.421 30.300 -0.798 0.000 1.219 278 R HN 0.588 nan 8.270 nan 0.000 0.474 279 C N 0.906 120.380 119.300 0.290 0.000 2.891 279 C HA 0.677 5.142 4.460 0.008 0.000 0.342 279 C C -0.937 174.240 174.990 0.311 0.000 1.126 279 C CA -0.453 58.746 59.018 0.301 0.000 1.322 279 C CB 0.964 28.793 27.740 0.149 0.000 1.763 279 C HN 0.601 nan 8.230 nan 0.000 0.491 280 V N 4.343 124.433 119.914 0.295 0.000 2.628 280 V HA 0.804 4.929 4.120 0.008 0.000 0.306 280 V C -0.560 175.627 176.094 0.155 0.000 1.045 280 V CA -0.491 61.933 62.300 0.206 0.000 0.905 280 V CB 1.588 33.515 31.823 0.175 0.000 0.997 280 V HN 0.806 nan 8.190 nan 0.000 0.436 281 I N 3.192 123.838 120.570 0.127 0.000 2.608 281 I HA 0.551 4.726 4.170 0.008 0.000 0.295 281 I C -1.038 175.155 176.117 0.125 0.000 1.049 281 I CA -0.557 60.812 61.300 0.116 0.000 1.063 281 I CB 2.242 40.290 38.000 0.081 0.000 1.248 281 I HN 0.899 nan 8.210 nan 0.000 0.424 282 H N 5.094 124.197 119.070 0.057 0.000 2.906 282 H HA 0.390 4.954 4.556 0.012 0.000 0.324 282 H C -1.199 174.162 175.328 0.055 0.000 0.973 282 H CA -0.672 55.403 56.048 0.046 0.000 1.321 282 H CB 1.090 30.870 29.762 0.029 0.000 1.535 282 H HN 0.372 nan 8.280 nan 0.000 0.518 283 K N 6.320 126.670 120.400 -0.085 0.000 2.263 283 K HA 0.207 4.531 4.320 0.008 0.000 0.282 283 K C -0.377 176.237 176.600 0.024 0.000 1.089 283 K CA -0.486 55.815 56.287 0.022 0.000 0.907 283 K CB 1.060 33.562 32.500 0.003 0.000 1.148 283 K HN 0.496 nan 8.250 nan 0.000 0.470 284 L N 2.223 123.572 121.223 0.209 0.000 2.461 284 L HA 0.020 4.365 4.340 0.008 0.000 0.272 284 L C 1.073 178.006 176.870 0.104 0.000 1.197 284 L CA -0.117 54.842 54.840 0.199 0.000 0.836 284 L CB 0.544 42.716 42.059 0.188 0.000 1.105 284 L HN 0.655 nan 8.230 nan 0.000 0.477 285 S N 1.515 117.264 115.700 0.082 0.000 2.584 285 S HA 0.218 4.692 4.470 0.008 0.000 0.270 285 S C 1.164 175.795 174.600 0.052 0.000 1.346 285 S CA -0.243 57.989 58.200 0.053 0.000 1.018 285 S CB 1.358 64.582 63.200 0.039 0.000 0.899 285 S HN 0.714 nan 8.310 nan 0.000 0.542 286 A N 1.544 124.384 122.820 0.033 0.000 1.917 286 A HA -0.173 4.152 4.320 0.008 0.000 0.219 286 A C 1.845 179.444 177.584 0.026 0.000 1.182 286 A CA 2.010 54.061 52.037 0.023 0.000 0.633 286 A CB -1.197 17.802 19.000 -0.001 0.000 0.819 286 A HN 0.899 nan 8.150 nan 0.000 0.448 287 D N -0.387 120.028 120.400 0.024 0.000 2.092 287 D HA -0.142 4.502 4.640 0.008 0.000 0.193 287 D C 1.983 178.304 176.300 0.035 0.000 0.994 287 D CA 1.627 55.642 54.000 0.024 0.000 0.828 287 D CB -0.487 40.325 40.800 0.020 0.000 0.963 287 D HN 0.679 nan 8.370 nan 0.000 0.450 288 E N 0.400 120.627 120.200 0.046 0.000 2.085 288 E HA -0.112 4.243 4.350 0.008 0.000 0.194 288 E C 2.208 178.845 176.600 0.062 0.000 0.994 288 E CA 1.159 57.593 56.400 0.057 0.000 0.801 288 E CB -0.005 29.739 29.700 0.074 0.000 0.743 288 E HN 0.099 nan 8.360 nan 0.000 0.453 289 S N 0.780 116.518 115.700 0.064 0.000 2.383 289 S HA -0.086 4.388 4.470 0.008 0.000 0.227 289 S C 2.056 176.691 174.600 0.058 0.000 1.026 289 S CA 0.693 58.933 58.200 0.067 0.000 0.981 289 S CB -0.120 63.122 63.200 0.070 0.000 0.818 289 S HN 0.182 nan 8.310 nan 0.000 0.472 290 I N 1.734 122.331 120.570 0.046 0.000 2.252 290 I HA -0.178 3.997 4.170 0.008 0.000 0.245 290 I C 2.008 178.152 176.117 0.044 0.000 1.102 290 I CA 1.099 62.422 61.300 0.039 0.000 1.385 290 I CB -0.329 37.685 38.000 0.025 0.000 1.064 290 I HN 0.140 nan 8.210 nan 0.000 0.414 291 D N 0.923 121.350 120.400 0.045 0.000 2.117 291 D HA -0.141 4.504 4.640 0.008 0.000 0.197 291 D C 2.221 178.562 176.300 0.068 0.000 0.987 291 D CA 1.377 55.404 54.000 0.046 0.000 0.829 291 D CB -0.135 40.690 40.800 0.042 0.000 0.961 291 D HN 0.304 nan 8.370 nan 0.000 0.460 292 I N 0.119 120.741 120.570 0.087 0.000 2.202 292 I HA -0.219 3.956 4.170 0.008 0.000 0.242 292 I C 2.402 178.601 176.117 0.136 0.000 1.091 292 I CA 0.509 61.887 61.300 0.129 0.000 1.368 292 I CB -0.187 37.881 38.000 0.113 0.000 1.058 292 I HN -0.114 nan 8.210 nan 0.000 0.410 293 V N 1.167 121.140 119.914 0.098 0.000 2.282 293 V HA -0.345 3.780 4.120 0.008 0.000 0.249 293 V C 2.545 178.694 176.094 0.092 0.000 1.057 293 V CA 2.253 64.607 62.300 0.091 0.000 1.032 293 V CB -0.731 31.131 31.823 0.065 0.000 0.645 293 V HN 0.390 nan 8.190 nan 0.000 0.447 294 K N 0.907 121.349 120.400 0.071 0.000 2.026 294 K HA -0.129 4.196 4.320 0.008 0.000 0.208 294 K C 2.084 178.717 176.600 0.055 0.000 1.048 294 K CA 1.826 58.145 56.287 0.053 0.000 0.929 294 K CB -0.705 31.815 32.500 0.033 0.000 0.713 294 K HN 0.386 nan 8.250 nan 0.000 0.439 295 A N 0.130 122.990 122.820 0.067 0.000 1.933 295 A HA -0.096 4.229 4.320 0.008 0.000 0.218 295 A C 2.307 179.964 177.584 0.121 0.000 1.175 295 A CA 1.748 53.802 52.037 0.028 0.000 0.628 295 A CB -0.754 18.255 19.000 0.015 0.000 0.814 295 A HN 0.151 nan 8.150 nan 0.000 0.444 296 V N 0.261 120.334 119.914 0.264 0.000 2.287 296 V HA -0.305 3.820 4.120 0.008 0.000 0.248 296 V C 2.549 178.747 176.094 0.174 0.000 1.053 296 V CA 2.480 64.960 62.300 0.301 0.000 1.027 296 V CB -0.653 31.314 31.823 0.241 0.000 0.646 296 V HN 0.705 nan 8.190 nan 0.000 0.447 297 K N -0.410 120.066 120.400 0.127 0.000 2.032 297 K HA -0.203 4.121 4.320 0.008 0.000 0.209 297 K C 2.183 178.818 176.600 0.058 0.000 1.048 297 K CA 2.152 58.497 56.287 0.096 0.000 0.927 297 K CB -0.304 32.240 32.500 0.073 0.000 0.712 297 K HN 0.521 nan 8.250 nan 0.000 0.441 298 T N 0.584 115.153 114.554 0.026 0.000 2.732 298 T HA -0.043 4.311 4.350 0.008 0.000 0.261 298 T C 1.881 176.557 174.700 -0.040 0.000 1.040 298 T CA 1.125 63.218 62.100 -0.011 0.000 1.145 298 T CB -0.116 68.732 68.868 -0.033 0.000 0.866 298 T HN 0.291 nan 8.240 nan 0.000 0.427 299 R N 0.234 120.690 120.500 -0.073 0.000 2.090 299 R HA 0.167 4.512 4.340 0.008 0.000 0.228 299 R C 2.102 178.343 176.300 -0.099 0.000 1.110 299 R CA 0.955 56.979 56.100 -0.126 0.000 0.973 299 R CB -0.162 29.968 30.300 -0.284 0.000 0.869 299 R HN 0.350 nan 8.270 nan 0.000 0.440 300 L N -1.874 119.294 121.223 -0.092 0.000 2.600 300 L HA 0.308 4.652 4.340 0.008 0.000 0.213 300 L C 1.120 177.962 176.870 -0.045 0.000 1.045 300 L CA 0.360 55.025 54.840 -0.292 0.000 0.863 300 L CB 0.207 41.836 42.059 -0.717 0.000 1.189 300 L HN 0.383 nan 8.230 nan 0.000 0.484 301 G N 0.119 108.983 108.800 0.106 0.000 2.482 301 G HA2 -0.167 3.798 3.960 0.008 0.000 0.214 301 G HA3 -0.167 3.798 3.960 0.008 0.000 0.214 301 G C -2.678 172.386 174.900 0.274 0.000 1.271 301 G CA -0.896 44.308 45.100 0.173 0.000 0.944 301 G HN 0.025 nan 8.290 nan 0.000 0.568 302 P HA 0.374 nan 4.420 nan 0.000 0.265 302 P C 0.989 178.384 177.300 0.158 0.000 1.193 302 P CA 2.282 65.475 63.100 0.156 0.000 0.765 302 P CB 0.592 32.349 31.700 0.095 0.000 0.823 303 G N 1.071 109.926 108.800 0.090 0.000 2.199 303 G HA2 -0.253 3.712 3.960 0.008 0.000 0.254 303 G HA3 -0.253 3.712 3.960 0.008 0.000 0.254 303 G C -0.081 174.795 174.900 -0.039 0.000 0.982 303 G CA -0.485 44.605 45.100 -0.018 0.000 0.632 303 G HN 0.402 nan 8.290 nan 0.000 0.529 304 F N 1.624 121.683 119.950 0.182 0.000 2.425 304 F HA 0.688 5.219 4.527 0.007 0.000 0.331 304 F C 0.942 176.884 175.800 0.236 0.000 1.085 304 F CA 0.367 58.560 58.000 0.320 0.000 1.028 304 F CB 2.127 41.245 39.000 0.196 0.000 1.177 304 F HN 0.259 nan 8.300 nan 0.000 0.487 305 T N -0.284 114.515 114.554 0.409 0.000 2.865 305 T HA 0.359 4.714 4.350 0.008 0.000 0.294 305 T C 0.643 175.382 174.700 0.066 0.000 1.119 305 T CA -0.735 61.413 62.100 0.081 0.000 1.007 305 T CB 1.188 69.963 68.868 -0.156 0.000 1.225 305 T HN 0.658 nan 8.240 nan 0.000 0.515 306 I N 0.904 121.497 120.570 0.038 0.000 2.454 306 I HA -0.142 4.033 4.170 0.008 0.000 0.254 306 I C 2.163 178.281 176.117 0.003 0.000 1.156 306 I CA 1.357 62.673 61.300 0.027 0.000 1.433 306 I CB -0.208 37.820 38.000 0.047 0.000 1.082 306 I HN 0.752 nan 8.210 nan 0.000 0.432 307 S N 0.035 115.729 115.700 -0.010 0.000 2.356 307 S HA -0.243 4.232 4.470 0.008 0.000 0.223 307 S C 1.663 176.256 174.600 -0.012 0.000 1.032 307 S CA 1.686 59.929 58.200 0.073 0.000 1.005 307 S CB -0.551 62.687 63.200 0.063 0.000 0.867 307 S HN 0.652 nan 8.310 nan 0.000 0.449 308 H N 0.388 119.498 119.070 0.068 0.000 2.319 308 H HA -0.072 4.489 4.556 0.008 0.000 0.299 308 H C 2.185 177.460 175.328 -0.088 0.000 1.092 308 H CA 1.393 57.476 56.048 0.058 0.000 1.302 308 H CB -0.238 29.626 29.762 0.171 0.000 1.373 308 H HN 0.154 nan 8.280 nan 0.000 0.497 309 L N 0.546 121.758 121.223 -0.019 0.000 2.042 309 L HA -0.188 4.156 4.340 0.008 0.000 0.210 309 L C 2.137 178.854 176.870 -0.255 0.000 1.076 309 L CA 1.841 56.542 54.840 -0.231 0.000 0.749 309 L CB -0.688 41.195 42.059 -0.292 0.000 0.893 309 L HN 0.220 nan 8.230 nan 0.000 0.432 310 T N -1.275 113.127 114.554 -0.253 0.000 2.708 310 T HA -0.253 4.102 4.350 0.008 0.000 0.266 310 T C 1.748 176.102 174.700 -0.577 0.000 1.037 310 T CA 1.535 63.415 62.100 -0.365 0.000 1.146 310 T CB -0.237 68.437 68.868 -0.325 0.000 0.865 310 T HN 0.366 nan 8.240 nan 0.000 0.435 311 Q N 1.464 120.817 119.800 -0.744 0.000 2.096 311 Q HA -0.045 4.300 4.340 0.008 0.000 0.204 311 Q C 2.265 178.068 176.000 -0.327 0.000 0.982 311 Q CA 1.953 57.419 55.803 -0.562 0.000 0.850 311 Q CB -0.717 27.871 28.738 -0.250 0.000 0.901 311 Q HN 0.513 nan 8.270 nan 0.000 0.422 312 A N 0.310 122.966 122.820 -0.272 0.000 1.877 312 A HA -0.050 4.275 4.320 0.008 0.000 0.216 312 A C 2.338 179.727 177.584 -0.324 0.000 1.186 312 A CA 2.014 53.884 52.037 -0.278 0.000 0.620 312 A CB -1.350 17.494 19.000 -0.261 0.000 0.822 312 A HN 0.556 nan 8.150 nan 0.000 0.443 313 A N -0.081 122.564 122.820 -0.290 0.000 1.908 313 A HA -0.128 4.197 4.320 0.008 0.000 0.218 313 A C 2.112 179.584 177.584 -0.186 0.000 1.181 313 A CA 1.579 53.488 52.037 -0.214 0.000 0.627 313 A CB -0.699 18.244 19.000 -0.096 0.000 0.818 313 A HN 0.513 nan 8.150 nan 0.000 0.445 314 I N -0.465 119.971 120.570 -0.224 0.000 2.151 314 I HA -0.290 3.885 4.170 0.008 0.000 0.243 314 I C 2.380 178.431 176.117 -0.111 0.000 1.080 314 I CA 1.591 62.802 61.300 -0.149 0.000 1.339 314 I CB -0.377 37.563 38.000 -0.100 0.000 1.039 314 I HN 0.191 nan 8.210 nan 0.000 0.409 315 V N 0.332 120.064 119.914 -0.304 0.000 2.307 315 V HA -0.269 3.855 4.120 0.008 0.000 0.245 315 V C 2.352 178.284 176.094 -0.271 0.000 1.045 315 V CA 1.558 63.594 62.300 -0.440 0.000 1.024 315 V CB -0.528 30.863 31.823 -0.720 0.000 0.651 315 V HN 0.268 nan 8.190 nan 0.000 0.449 316 L N 0.515 121.529 121.223 -0.348 0.000 2.042 316 L HA -0.141 4.204 4.340 0.008 0.000 0.210 316 L C 2.613 179.389 176.870 -0.158 0.000 1.076 316 L CA 2.301 56.858 54.840 -0.470 0.000 0.749 316 L CB -1.278 40.117 42.059 -1.106 0.000 0.893 316 L HN 0.299 nan 8.230 nan 0.000 0.432 317 A N -0.933 121.940 122.820 0.088 0.000 1.902 317 A HA -0.215 4.109 4.320 0.008 0.000 0.217 317 A C 2.286 180.141 177.584 0.452 0.000 1.181 317 A CA 1.847 54.120 52.037 0.394 0.000 0.623 317 A CB -0.873 18.217 19.000 0.150 0.000 0.818 317 A HN 0.349 nan 8.150 nan 0.000 0.443 318 L N -0.154 121.308 121.223 0.399 0.000 2.017 318 L HA -0.136 4.208 4.340 0.008 0.000 0.208 318 L C 2.321 179.326 176.870 0.225 0.000 1.073 318 L CA 1.821 56.847 54.840 0.310 0.000 0.745 318 L CB -0.443 41.743 42.059 0.213 0.000 0.894 318 L HN 0.413 nan 8.230 nan 0.000 0.432 319 L N -0.636 120.657 121.223 0.116 0.000 2.083 319 L HA -0.217 4.128 4.340 0.008 0.000 0.209 319 L C 2.233 179.164 176.870 0.101 0.000 1.083 319 L CA 1.670 56.553 54.840 0.073 0.000 0.752 319 L CB -0.765 41.287 42.059 -0.011 0.000 0.899 319 L HN 0.397 nan 8.230 nan 0.000 0.433 320 D N -0.980 119.510 120.400 0.150 0.000 2.183 320 D HA -0.237 4.407 4.640 0.008 0.000 0.203 320 D C 2.110 178.529 176.300 0.199 0.000 0.969 320 D CA 0.870 54.977 54.000 0.177 0.000 0.842 320 D CB 0.177 41.131 40.800 0.258 0.000 0.957 320 D HN 0.364 nan 8.370 nan 0.000 0.484 321 H N -0.154 119.013 119.070 0.160 0.000 2.326 321 H HA 0.094 4.655 4.556 0.008 0.000 0.301 321 H C 0.318 175.697 175.328 0.086 0.000 1.081 321 H CA 0.928 57.056 56.048 0.134 0.000 1.334 321 H CB -0.233 29.613 29.762 0.139 0.000 1.385 321 H HN 0.070 nan 8.280 nan 0.000 0.504 322 L N 1.204 122.427 121.223 -0.000 0.000 2.467 322 L HA 0.267 4.611 4.340 0.008 0.000 0.270 322 L C 1.128 177.974 176.870 -0.039 0.000 1.205 322 L CA 0.165 54.972 54.840 -0.054 0.000 0.828 322 L CB 0.265 42.355 42.059 0.052 0.000 1.101 322 L HN 0.413 nan 8.230 nan 0.000 0.479 328 S N 0.224 115.944 115.700 0.033 0.000 2.550 328 S HA -0.031 4.444 4.470 0.008 0.000 0.285 328 S C 0.739 175.355 174.600 0.027 0.000 1.326 328 S CA 0.291 58.507 58.200 0.027 0.000 1.037 328 S CB 0.502 63.718 63.200 0.026 0.000 0.838 328 S HN 0.684 nan 8.310 nan 0.000 0.519 329 D N 1.687 122.099 120.400 0.021 0.000 2.178 329 D HA -0.054 4.590 4.640 0.008 0.000 0.201 329 D C 0.695 177.008 176.300 0.022 0.000 0.980 329 D CA 1.178 55.189 54.000 0.020 0.000 0.842 329 D CB -0.193 40.616 40.800 0.015 0.000 0.948 329 D HN 0.656 nan 8.370 nan 0.000 0.472 330 D N 0.826 121.239 120.400 0.022 0.000 2.340 330 D HA 0.009 4.653 4.640 0.008 0.000 0.217 330 D C 0.348 176.664 176.300 0.028 0.000 1.081 330 D CA 0.022 54.036 54.000 0.022 0.000 0.842 330 D CB 0.264 41.075 40.800 0.017 0.000 0.934 330 D HN 0.166 nan 8.370 nan 0.000 0.511 331 E N 0.804 121.025 120.200 0.036 0.000 2.481 331 E HA 0.062 4.416 4.350 0.008 0.000 0.263 331 E C 0.084 176.717 176.600 0.056 0.000 0.992 331 E CA 0.309 56.737 56.400 0.046 0.000 0.938 331 E CB 1.709 31.446 29.700 0.062 0.000 0.933 331 E HN -0.101 nan 8.360 nan 0.000 0.453 332 V N 3.937 123.882 119.914 0.053 0.000 2.495 332 V HA 0.196 4.321 4.120 0.008 0.000 0.298 332 V C -0.203 175.944 176.094 0.090 0.000 1.031 332 V CA -0.886 61.454 62.300 0.067 0.000 0.871 332 V CB 1.172 33.012 31.823 0.028 0.000 0.988 332 V HN 0.522 nan 8.190 nan 0.000 0.432 333 F N 6.249 126.198 119.950 -0.003 0.000 2.466 333 F HA 0.551 5.083 4.527 0.007 0.000 0.363 333 F C -0.139 175.646 175.800 -0.024 0.000 1.109 333 F CA -0.025 57.972 58.000 -0.005 0.000 1.161 333 F CB 0.099 39.098 39.000 -0.002 0.000 1.117 333 F HN 0.334 nan 8.300 nan 0.000 0.539 334 I N 5.389 125.621 120.570 -0.564 0.000 2.436 334 I HA 0.311 4.485 4.170 0.008 0.000 0.289 334 I C -0.556 175.148 176.117 -0.688 0.000 1.010 334 I CA -0.642 60.375 61.300 -0.472 0.000 1.098 334 I CB 1.917 39.748 38.000 -0.283 0.000 1.266 334 I HN 0.507 nan 8.210 nan 0.000 0.434 335 S N 7.516 122.886 115.700 -0.551 0.000 2.737 335 S HA 0.468 4.943 4.470 0.008 0.000 0.269 335 S C -2.781 171.627 174.600 -0.320 0.000 1.150 335 S CA -1.199 56.732 58.200 -0.449 0.000 1.077 335 S CB 1.255 64.208 63.200 -0.412 0.000 1.075 335 S HN 0.177 nan 8.310 nan 0.000 0.476 336 P HA 0.220 nan 4.420 nan 0.000 0.263 336 P C -0.882 176.350 177.300 -0.114 0.000 1.195 336 P CA 0.285 63.192 63.100 -0.322 0.000 0.762 336 P CB 0.614 32.071 31.700 -0.406 0.000 0.799 337 T N 1.513 116.039 114.554 -0.047 0.000 2.921 337 T HA 0.403 4.757 4.350 0.008 0.000 0.297 337 T C -0.178 174.591 174.700 0.114 0.000 1.013 337 T CA -0.715 61.430 62.100 0.075 0.000 0.990 337 T CB 0.983 69.957 68.868 0.177 0.000 1.023 337 T HN 0.309 nan 8.240 nan 0.000 0.447 338 S N 1.544 117.304 115.700 0.099 0.000 2.601 338 S HA 0.736 5.211 4.470 0.008 0.000 0.271 338 S C 0.166 174.826 174.600 0.099 0.000 1.305 338 S CA -0.715 57.538 58.200 0.089 0.000 1.022 338 S CB 1.071 64.298 63.200 0.046 0.000 0.940 338 S HN 1.020 nan 8.310 nan 0.000 0.525 339 V N -0.677 119.298 119.914 0.101 0.000 2.841 339 V HA 0.547 4.671 4.120 0.008 0.000 0.310 339 V C -0.840 175.327 176.094 0.122 0.000 1.090 339 V CA -1.050 61.324 62.300 0.123 0.000 0.930 339 V CB 1.695 33.641 31.823 0.206 0.000 1.014 339 V HN 0.961 nan 8.190 nan 0.000 0.425 340 D N 3.668 124.134 120.400 0.110 0.000 2.472 340 D HA 0.294 4.939 4.640 0.008 0.000 0.248 340 D C 1.171 177.612 176.300 0.235 0.000 1.174 340 D CA 1.147 55.216 54.000 0.114 0.000 0.883 340 D CB 1.532 42.374 40.800 0.070 0.000 1.149 340 D HN 0.948 nan 8.370 nan 0.000 0.488 341 G N 3.661 112.587 108.800 0.209 0.000 3.042 341 G HA2 -0.074 3.890 3.960 0.008 0.000 0.212 341 G HA3 -0.074 3.890 3.960 0.008 0.000 0.212 341 G C 1.388 176.481 174.900 0.320 0.000 1.166 341 G CA -0.249 45.066 45.100 0.358 0.000 0.767 341 G HN 0.485 nan 8.290 nan 0.000 0.546 342 R N 0.662 121.232 120.500 0.116 0.000 2.159 342 R HA -0.092 4.253 4.340 0.008 0.000 0.237 342 R C 2.611 178.893 176.300 -0.030 0.000 1.131 342 R CA 1.315 57.414 56.100 -0.002 0.000 0.982 342 R CB -0.186 30.109 30.300 -0.007 0.000 0.868 342 R HN 0.468 nan 8.270 nan 0.000 0.453 343 R N -0.038 120.394 120.500 -0.114 0.000 2.237 343 R HA -0.116 4.228 4.340 0.008 0.000 0.219 343 R C 0.983 177.028 176.300 -0.424 0.000 1.080 343 R CA 0.956 56.839 56.100 -0.363 0.000 0.995 343 R CB -0.166 29.760 30.300 -0.622 0.000 0.875 343 R HN 0.336 nan 8.270 nan 0.000 0.462 344 W N 1.419 122.688 121.300 -0.052 0.000 3.256 344 W HA 0.280 4.944 4.660 0.007 0.000 0.269 344 W C 0.216 176.693 176.519 -0.069 0.000 1.310 344 W CA -0.361 56.954 57.345 -0.050 0.000 1.673 344 W CB 0.080 29.517 29.460 -0.038 0.000 1.115 344 W HN 0.007 nan 8.180 nan 0.000 0.686 345 L N 0.739 121.990 121.223 0.047 0.000 2.421 345 L HA 0.341 4.686 4.340 0.008 0.000 0.263 345 L C 1.153 178.020 176.870 -0.005 0.000 1.122 345 L CA -0.852 53.979 54.840 -0.014 0.000 0.804 345 L CB 0.495 42.491 42.059 -0.106 0.000 1.150 345 L HN -0.325 nan 8.230 nan 0.000 0.457 346 R N 0.892 121.400 120.500 0.013 0.000 2.640 346 R HA -0.083 4.262 4.340 0.008 0.000 0.270 346 R C 1.094 177.407 176.300 0.021 0.000 1.024 346 R CA 0.051 56.163 56.100 0.020 0.000 1.085 346 R CB 0.491 30.812 30.300 0.035 0.000 0.963 346 R HN 0.636 nan 8.270 nan 0.000 0.426 347 E N 2.329 122.536 120.200 0.013 0.000 2.130 347 E HA -0.274 4.081 4.350 0.008 0.000 0.196 347 E C 1.212 177.835 176.600 0.039 0.000 0.998 347 E CA 2.032 58.440 56.400 0.013 0.000 0.806 347 E CB 0.064 29.766 29.700 0.004 0.000 0.738 347 E HN 0.822 nan 8.360 nan 0.000 0.459 348 D N -0.380 120.051 120.400 0.051 0.000 2.328 348 D HA 0.138 4.783 4.640 0.008 0.000 0.226 348 D C 1.494 177.855 176.300 0.102 0.000 1.066 348 D CA 0.490 54.532 54.000 0.069 0.000 0.861 348 D CB -0.201 40.635 40.800 0.060 0.000 0.912 348 D HN 0.284 nan 8.370 nan 0.000 0.521 349 I N -1.008 119.629 120.570 0.112 0.000 3.565 349 I HA 0.169 4.344 4.170 0.008 0.000 0.287 349 I C 2.951 179.183 176.117 0.192 0.000 1.193 349 I CA 0.699 62.104 61.300 0.176 0.000 1.402 349 I CB 0.346 38.453 38.000 0.179 0.000 1.284 349 I HN 0.176 nan 8.210 nan 0.000 0.454 350 A N 1.079 123.960 122.820 0.102 0.000 1.978 350 A HA -0.205 4.119 4.320 0.008 0.000 0.220 350 A C 2.247 179.890 177.584 0.099 0.000 1.170 350 A CA 2.309 54.383 52.037 0.061 0.000 0.636 350 A CB -0.614 18.389 19.000 0.005 0.000 0.810 350 A HN 0.515 nan 8.150 nan 0.000 0.448 351 S N -1.923 113.846 115.700 0.114 0.000 2.556 351 S HA 0.145 4.620 4.470 0.008 0.000 0.216 351 S C 0.547 175.236 174.600 0.149 0.000 0.970 351 S CA 0.361 58.630 58.200 0.115 0.000 0.912 351 S CB -0.191 63.067 63.200 0.096 0.000 0.790 351 S HN 0.449 nan 8.310 nan 0.000 0.504 352 N N 0.433 119.260 118.700 0.211 0.000 2.571 352 N HA 0.351 5.096 4.740 0.008 0.000 0.298 352 N C -1.615 174.124 175.510 0.382 0.000 1.671 352 N CA -0.620 52.608 53.050 0.297 0.000 0.900 352 N CB 0.145 38.812 38.487 0.301 0.000 1.365 352 N HN 0.384 nan 8.380 nan 0.000 0.493 353 F N 0.441 120.447 119.950 0.095 0.000 2.449 353 F HA 0.344 4.875 4.527 0.007 0.000 0.342 353 F C -0.230 175.579 175.800 0.015 0.000 1.127 353 F CA -0.582 57.496 58.000 0.129 0.000 0.975 353 F CB 0.915 39.962 39.000 0.079 0.000 1.146 353 F HN 0.065 nan 8.300 nan 0.000 0.444 354 Y N 3.553 123.724 120.300 -0.215 0.000 2.498 354 Y HA 0.452 5.006 4.550 0.007 0.000 0.259 354 Y C 1.295 177.195 175.900 0.000 0.000 1.086 354 Y CA 0.442 58.525 58.100 -0.029 0.000 1.287 354 Y CB -0.102 38.344 38.460 -0.024 0.000 1.146 354 Y HN 0.585 nan 8.280 nan 0.000 0.523 355 A N 0.527 123.254 122.820 -0.156 0.000 2.327 355 A HA 0.276 4.600 4.320 0.008 0.000 0.255 355 A C 0.307 178.037 177.584 0.244 0.000 1.099 355 A CA -0.592 51.411 52.037 -0.056 0.000 0.801 355 A CB -0.119 18.757 19.000 -0.206 0.000 1.062 355 A HN 0.285 nan 8.150 nan 0.000 0.496 356 M N 0.586 120.317 119.600 0.219 0.000 2.286 356 M HA 0.118 4.602 4.480 0.008 0.000 0.365 356 M C -0.355 176.125 176.300 0.299 0.000 1.443 356 M CA 0.888 56.327 55.300 0.231 0.000 0.951 356 M CB -0.291 32.384 32.600 0.124 0.000 1.961 356 M HN 0.645 nan 8.290 nan 0.000 0.468 357 C N 7.271 126.701 119.300 0.217 0.000 3.362 357 C HA 0.497 4.962 4.460 0.008 0.000 0.276 357 C C -1.269 173.760 174.990 0.065 0.000 1.102 357 C CA -0.504 58.573 59.018 0.098 0.000 1.361 357 C CB -0.046 27.675 27.740 -0.031 0.000 1.822 357 C HN 0.839 nan 8.230 nan 0.000 0.538 358 Q N 1.839 121.674 119.800 0.059 0.000 2.413 358 Q HA 0.680 5.025 4.340 0.008 0.000 0.276 358 Q C -0.160 175.864 176.000 0.040 0.000 1.099 358 Q CA -0.126 55.716 55.803 0.065 0.000 0.814 358 Q CB 2.554 31.332 28.738 0.067 0.000 1.379 358 Q HN 0.714 nan 8.270 nan 0.000 0.436 359 T N -0.823 113.737 114.554 0.011 0.000 2.572 359 T HA 0.911 5.266 4.350 0.008 0.000 0.274 359 T C -1.731 172.931 174.700 -0.064 0.000 0.949 359 T CA 0.121 62.153 62.100 -0.113 0.000 1.126 359 T CB 1.640 70.336 68.868 -0.287 0.000 1.478 359 T HN 0.700 nan 8.240 nan 0.000 0.492 360 A N -0.255 122.458 122.820 -0.179 0.000 2.608 360 A HA 0.886 5.211 4.320 0.008 0.000 0.292 360 A C -1.179 176.303 177.584 -0.170 0.000 1.066 360 A CA -0.114 51.852 52.037 -0.119 0.000 0.676 360 A CB 0.943 19.863 19.000 -0.135 0.000 1.277 360 A HN 1.436 nan 8.150 nan 0.000 0.413 361 A N -0.149 122.564 122.820 -0.178 0.000 2.485 361 A HA 0.811 5.136 4.320 0.008 0.000 0.292 361 A C -1.178 175.913 177.584 -0.823 0.000 1.147 361 A CA -0.548 51.130 52.037 -0.598 0.000 0.750 361 A CB 1.455 20.375 19.000 -0.133 0.000 1.331 361 A HN 1.574 nan 8.150 nan 0.000 0.419 362 V N 1.480 120.578 119.914 -1.360 0.000 2.334 362 V HA 0.301 4.426 4.120 0.008 0.000 0.281 362 V C -0.129 175.723 176.094 -0.404 0.000 1.016 362 V CA -0.549 61.314 62.300 -0.728 0.000 0.832 362 V CB 1.047 32.518 31.823 -0.586 0.000 0.999 362 V HN 0.604 nan 8.190 nan 0.000 0.439 363 V N 6.826 126.529 119.914 -0.352 0.000 2.521 363 V HA 0.320 4.444 4.120 0.008 0.000 0.286 363 V C 0.488 176.549 176.094 -0.056 0.000 1.034 363 V CA -0.004 62.178 62.300 -0.197 0.000 1.045 363 V CB 0.623 32.404 31.823 -0.069 0.000 0.974 363 V HN 0.792 nan 8.190 nan 0.000 0.480 364 R N 5.247 125.764 120.500 0.029 0.000 2.561 364 R HA 0.693 5.038 4.340 0.008 0.000 0.297 364 R C -1.274 175.103 176.300 0.129 0.000 0.969 364 R CA -0.633 55.510 56.100 0.071 0.000 0.879 364 R CB 2.217 32.547 30.300 0.051 0.000 1.178 364 R HN 0.603 nan 8.270 nan 0.000 0.445 365 I N 2.378 123.062 120.570 0.190 0.000 2.468 365 I HA 0.254 4.429 4.170 0.008 0.000 0.284 365 I C -0.045 176.140 176.117 0.113 0.000 1.038 365 I CA -0.519 60.865 61.300 0.139 0.000 1.083 365 I CB 1.955 40.020 38.000 0.110 0.000 1.223 365 I HN 0.457 nan 8.210 nan 0.000 0.443 366 E N 4.043 124.284 120.200 0.068 0.000 2.322 366 E HA 0.366 4.721 4.350 0.008 0.000 0.257 366 E C -0.211 176.410 176.600 0.035 0.000 1.155 366 E CA -0.622 55.809 56.400 0.051 0.000 0.936 366 E CB 0.529 30.251 29.700 0.038 0.000 1.130 366 E HN 0.585 nan 8.360 nan 0.000 0.465 367 N N -0.113 118.603 118.700 0.027 0.000 2.780 367 N HA -0.211 4.534 4.740 0.008 0.000 0.248 367 N C 0.454 175.968 175.510 0.007 0.000 1.102 367 N CA 0.017 53.076 53.050 0.015 0.000 0.697 367 N CB -1.438 37.055 38.487 0.010 0.000 1.028 367 N HN 0.386 nan 8.380 nan 0.000 0.554 368 L N -0.483 120.749 121.223 0.015 0.000 2.079 368 L HA -0.222 4.123 4.340 0.008 0.000 0.210 368 L C 2.582 179.445 176.870 -0.011 0.000 1.081 368 L CA 1.577 56.419 54.840 0.002 0.000 0.752 368 L CB -0.378 41.697 42.059 0.027 0.000 0.896 368 L HN 0.268 nan 8.230 nan 0.000 0.433 369 K N 0.906 121.305 120.400 -0.001 0.000 2.063 369 K HA -0.183 4.141 4.320 0.008 0.000 0.208 369 K C 2.248 178.840 176.600 -0.014 0.000 1.048 369 K CA 1.960 58.245 56.287 -0.004 0.000 0.928 369 K CB -0.470 32.032 32.500 0.003 0.000 0.713 369 K HN 0.356 nan 8.250 nan 0.000 0.442 370 S N 0.188 115.879 115.700 -0.014 0.000 2.474 370 S HA -0.114 4.361 4.470 0.008 0.000 0.235 370 S C 1.700 176.280 174.600 -0.033 0.000 0.997 370 S CA 0.997 59.186 58.200 -0.017 0.000 0.949 370 S CB -0.772 62.421 63.200 -0.011 0.000 0.766 370 S HN 0.529 nan 8.310 nan 0.000 0.517 371 I N -1.843 118.697 120.570 -0.050 0.000 4.025 371 I HA 0.344 4.519 4.170 0.008 0.000 0.336 371 I C -0.448 175.601 176.117 -0.113 0.000 1.390 371 I CA -0.466 60.783 61.300 -0.085 0.000 1.099 371 I CB 0.035 37.972 38.000 -0.105 0.000 1.049 371 I HN -0.114 nan 8.210 nan 0.000 0.394 372 T N 4.520 119.028 114.554 -0.075 0.000 2.750 372 T HA 0.402 4.756 4.350 0.008 0.000 0.286 372 T C 0.102 174.770 174.700 -0.054 0.000 0.911 372 T CA -0.127 61.932 62.100 -0.068 0.000 1.130 372 T CB 0.647 69.498 68.868 -0.029 0.000 0.873 372 T HN 0.317 nan 8.240 nan 0.000 0.536 373 V N 1.064 120.931 119.914 -0.078 0.000 2.876 373 V HA 0.887 5.012 4.120 0.008 0.000 0.312 373 V C 0.011 176.148 176.094 0.072 0.000 1.085 373 V CA -1.139 61.151 62.300 -0.017 0.000 0.945 373 V CB 2.035 33.840 31.823 -0.031 0.000 1.017 373 V HN 0.666 nan 8.190 nan 0.000 0.428 374 S N 0.979 116.735 115.700 0.093 0.000 2.687 374 S HA 0.424 4.899 4.470 0.008 0.000 0.283 374 S C 0.793 175.437 174.600 0.072 0.000 1.170 374 S CA -0.449 57.805 58.200 0.090 0.000 1.008 374 S CB 0.892 64.134 63.200 0.071 0.000 1.026 374 S HN 0.883 nan 8.310 nan 0.000 0.541 375 H N 1.784 120.885 119.070 0.053 0.000 2.521 375 H HA 0.093 4.655 4.556 0.009 0.000 0.286 375 H C 1.163 176.484 175.328 -0.013 0.000 1.034 375 H CA 1.084 57.075 56.048 -0.094 0.000 1.278 375 H CB 0.219 29.824 29.762 -0.261 0.000 1.386 375 H HN 0.586 nan 8.280 nan 0.000 0.567 376 K N 0.302 120.767 120.400 0.109 0.000 2.379 376 K HA 0.013 4.337 4.320 0.008 0.000 0.194 376 K C 0.161 176.798 176.600 0.062 0.000 1.031 376 K CA -0.180 56.151 56.287 0.073 0.000 1.037 376 K CB 0.627 33.162 32.500 0.058 0.000 0.824 376 K HN 0.128 nan 8.250 nan 0.000 0.516 377 D N 2.553 122.995 120.400 0.070 0.000 2.400 377 D HA -0.035 4.609 4.640 0.008 0.000 0.238 377 D C 0.199 176.533 176.300 0.057 0.000 1.157 377 D CA 0.373 54.408 54.000 0.058 0.000 0.889 377 D CB 0.535 41.371 40.800 0.059 0.000 1.199 377 D HN -0.017 nan 8.370 nan 0.000 0.436 378 E N 1.264 121.488 120.200 0.041 0.000 2.760 378 E HA -0.182 4.173 4.350 0.008 0.000 0.268 378 E C 1.035 177.661 176.600 0.044 0.000 0.935 378 E CA 0.373 56.794 56.400 0.034 0.000 0.960 378 E CB 0.470 30.183 29.700 0.022 0.000 0.931 378 E HN 0.452 nan 8.360 nan 0.000 0.483 379 K N 3.570 123.994 120.400 0.040 0.000 2.074 379 K HA -0.263 4.062 4.320 0.008 0.000 0.209 379 K C 1.726 178.348 176.600 0.037 0.000 1.048 379 K CA 1.993 58.308 56.287 0.047 0.000 0.926 379 K CB 0.026 32.543 32.500 0.029 0.000 0.713 379 K HN 0.561 nan 8.250 nan 0.000 0.444 380 E N 0.534 120.743 120.200 0.014 0.000 2.153 380 E HA -0.183 4.172 4.350 0.008 0.000 0.194 380 E C 2.040 178.647 176.600 0.011 0.000 0.988 380 E CA 0.769 57.169 56.400 -0.001 0.000 0.811 380 E CB -0.005 29.688 29.700 -0.010 0.000 0.746 380 E HN 0.385 nan 8.360 nan 0.000 0.466 381 L N 0.381 121.617 121.223 0.021 0.000 2.072 381 L HA -0.170 4.175 4.340 0.008 0.000 0.205 381 L C 2.724 179.610 176.870 0.026 0.000 1.079 381 L CA 1.136 55.987 54.840 0.019 0.000 0.752 381 L CB -0.362 41.709 42.059 0.020 0.000 0.906 381 L HN 0.199 nan 8.230 nan 0.000 0.436 382 Q N -0.580 119.254 119.800 0.057 0.000 2.084 382 Q HA -0.174 4.171 4.340 0.008 0.000 0.202 382 Q C 2.356 178.416 176.000 0.100 0.000 0.978 382 Q CA 1.428 57.280 55.803 0.082 0.000 0.844 382 Q CB -0.231 28.617 28.738 0.182 0.000 0.898 382 Q HN 0.335 nan 8.270 nan 0.000 0.426 383 V N 1.164 121.149 119.914 0.117 0.000 2.287 383 V HA -0.307 3.818 4.120 0.008 0.000 0.248 383 V C 2.264 178.447 176.094 0.148 0.000 1.053 383 V CA 1.950 64.344 62.300 0.157 0.000 1.027 383 V CB -0.559 31.248 31.823 -0.027 0.000 0.646 383 V HN 0.311 nan 8.190 nan 0.000 0.447 384 R N -0.063 120.469 120.500 0.054 0.000 2.083 384 R HA -0.192 4.153 4.340 0.008 0.000 0.237 384 R C 2.442 178.753 176.300 0.018 0.000 1.137 384 R CA 1.675 57.793 56.100 0.029 0.000 0.951 384 R CB -0.679 29.623 30.300 0.004 0.000 0.851 384 R HN 0.556 nan 8.270 nan 0.000 0.434 385 A N 1.063 123.877 122.820 -0.010 0.000 1.877 385 A HA -0.140 4.184 4.320 0.008 0.000 0.216 385 A C 2.202 179.732 177.584 -0.091 0.000 1.186 385 A CA 1.198 53.195 52.037 -0.067 0.000 0.620 385 A CB -0.562 18.366 19.000 -0.120 0.000 0.822 385 A HN 0.183 nan 8.150 nan 0.000 0.443 386 L N -0.784 120.400 121.223 -0.065 0.000 2.017 386 L HA -0.234 4.111 4.340 0.008 0.000 0.208 386 L C 2.682 179.491 176.870 -0.102 0.000 1.073 386 L CA 1.967 56.726 54.840 -0.135 0.000 0.745 386 L CB -0.513 41.460 42.059 -0.144 0.000 0.894 386 L HN 0.631 nan 8.230 nan 0.000 0.432 387 E N -0.306 119.953 120.200 0.099 0.000 2.038 387 E HA -0.295 4.059 4.350 0.008 0.000 0.195 387 E C 2.330 178.916 176.600 -0.023 0.000 1.000 387 E CA 1.713 58.146 56.400 0.056 0.000 0.803 387 E CB -0.082 29.674 29.700 0.094 0.000 0.750 387 E HN 0.334 nan 8.360 nan 0.000 0.448 388 S N -0.237 115.454 115.700 -0.016 0.000 2.359 388 S HA -0.212 4.262 4.470 0.008 0.000 0.224 388 S C 2.064 176.651 174.600 -0.020 0.000 1.035 388 S CA 1.599 59.790 58.200 -0.015 0.000 1.018 388 S CB -0.453 62.735 63.200 -0.020 0.000 0.876 388 S HN 0.457 nan 8.310 nan 0.000 0.448 389 A N 0.478 123.261 122.820 -0.061 0.000 1.877 389 A HA -0.118 4.206 4.320 0.008 0.000 0.216 389 A C 2.593 180.160 177.584 -0.028 0.000 1.186 389 A CA 1.717 53.709 52.037 -0.075 0.000 0.620 389 A CB -1.565 17.343 19.000 -0.155 0.000 0.822 389 A HN 0.732 nan 8.150 nan 0.000 0.443 390 C N -0.985 118.295 119.300 -0.033 0.000 2.403 390 C HA -0.126 4.339 4.460 0.008 0.000 0.277 390 C C 2.915 178.033 174.990 0.214 0.000 1.248 390 C CA 1.287 60.346 59.018 0.068 0.000 1.762 390 C CB -1.398 26.342 27.740 -0.000 0.000 2.014 390 C HN 0.592 nan 8.230 nan 0.000 0.486 391 R N 0.557 121.162 120.500 0.174 0.000 2.073 391 R HA -0.063 4.282 4.340 0.008 0.000 0.229 391 R C 2.124 178.505 176.300 0.135 0.000 1.120 391 R CA 1.075 57.323 56.100 0.246 0.000 0.967 391 R CB -0.407 29.988 30.300 0.158 0.000 0.862 391 R HN 0.648 nan 8.270 nan 0.000 0.436 392 N N 0.854 119.603 118.700 0.083 0.000 2.069 392 N HA -0.186 4.559 4.740 0.008 0.000 0.191 392 N C 1.945 177.499 175.510 0.073 0.000 1.031 392 N CA 1.451 54.540 53.050 0.065 0.000 0.852 392 N CB -0.153 38.362 38.487 0.047 0.000 1.018 392 N HN 0.158 nan 8.380 nan 0.000 0.423 393 I N 1.621 122.241 120.570 0.083 0.000 2.142 393 I HA -0.268 3.906 4.170 0.008 0.000 0.240 393 I C 2.623 178.840 176.117 0.167 0.000 1.078 393 I CA 1.203 62.578 61.300 0.126 0.000 1.343 393 I CB -0.239 37.874 38.000 0.188 0.000 1.046 393 I HN 0.101 nan 8.210 nan 0.000 0.405 394 K N 0.846 121.242 120.400 -0.006 0.000 2.032 394 K HA -0.271 4.054 4.320 0.008 0.000 0.209 394 K C 2.507 179.112 176.600 0.009 0.000 1.048 394 K CA 1.961 58.135 56.287 -0.188 0.000 0.927 394 K CB -0.078 32.000 32.500 -0.703 0.000 0.712 394 K HN 0.024 nan 8.250 nan 0.000 0.441 395 K N 0.349 120.765 120.400 0.027 0.000 2.032 395 K HA -0.103 4.222 4.320 0.008 0.000 0.209 395 K C 2.235 178.897 176.600 0.104 0.000 1.048 395 K CA 1.932 58.252 56.287 0.055 0.000 0.927 395 K CB -0.679 31.853 32.500 0.054 0.000 0.712 395 K HN 0.412 nan 8.250 nan 0.000 0.441 396 S N -0.453 115.313 115.700 0.109 0.000 2.359 396 S HA -0.166 4.309 4.470 0.008 0.000 0.223 396 S C 1.755 176.498 174.600 0.239 0.000 1.039 396 S CA 2.164 60.444 58.200 0.133 0.000 1.042 396 S CB -0.660 62.547 63.200 0.012 0.000 0.915 396 S HN 0.603 nan 8.310 nan 0.000 0.439 397 Y N 1.389 121.821 120.300 0.220 0.000 2.081 397 Y HA -0.252 4.303 4.550 0.008 0.000 0.280 397 Y C 3.104 179.159 175.900 0.258 0.000 1.163 397 Y CA 1.573 59.825 58.100 0.253 0.000 1.135 397 Y CB -0.471 38.108 38.460 0.198 0.000 0.970 397 Y HN 0.076 nan 8.280 nan 0.000 0.498 398 R N 0.356 121.044 120.500 0.314 0.000 2.133 398 R HA -0.272 4.073 4.340 0.008 0.000 0.247 398 R C 2.423 178.805 176.300 0.138 0.000 1.151 398 R CA 1.882 58.091 56.100 0.180 0.000 0.971 398 R CB -1.322 29.030 30.300 0.086 0.000 0.866 398 R HN 0.661 nan 8.270 nan 0.000 0.447 399 Q N -1.851 118.019 119.800 0.117 0.000 2.291 399 Q HA -0.114 4.231 4.340 0.008 0.000 0.206 399 Q C 1.881 177.737 176.000 -0.240 0.000 0.976 399 Q CA 1.885 57.643 55.803 -0.074 0.000 0.875 399 Q CB -0.622 28.043 28.738 -0.121 0.000 0.927 399 Q HN 0.904 nan 8.270 nan 0.000 0.450 400 W N -0.834 120.519 121.300 0.087 0.000 2.780 400 W HA 0.287 4.952 4.660 0.009 0.000 0.272 400 W C 1.979 178.571 176.519 0.120 0.000 1.116 400 W CA 0.175 57.574 57.345 0.090 0.000 1.600 400 W CB 0.053 29.576 29.460 0.104 0.000 1.086 400 W HN 0.218 nan 8.180 nan 0.000 0.584 401 L N 0.818 122.305 121.223 0.439 0.000 2.131 401 L HA -0.149 4.195 4.340 0.008 0.000 0.210 401 L C 2.519 179.601 176.870 0.353 0.000 1.092 401 L CA 1.750 56.867 54.840 0.460 0.000 0.759 401 L CB -1.430 40.860 42.059 0.384 0.000 0.903 401 L HN 0.223 nan 8.230 nan 0.000 0.435 402 E N -0.155 120.153 120.200 0.179 0.000 2.511 402 E HA -0.079 4.276 4.350 0.008 0.000 0.196 402 E C 0.808 177.424 176.600 0.027 0.000 1.066 402 E CA 0.234 56.682 56.400 0.080 0.000 0.871 402 E CB -0.477 29.234 29.700 0.018 0.000 0.863 402 E HN 0.335 nan 8.360 nan 0.000 0.520 403 N N 0.518 119.222 118.700 0.006 0.000 2.414 403 N HA 0.136 4.881 4.740 0.008 0.000 0.256 403 N C -2.136 173.315 175.510 -0.098 0.000 1.029 403 N CA -2.154 50.747 53.050 -0.248 0.000 0.948 403 N CB 1.905 40.043 38.487 -0.581 0.000 1.102 403 N HN -0.123 nan 8.380 nan 0.000 0.496 404 P HA -0.078 nan 4.420 nan 0.000 0.221 404 P C 0.635 178.003 177.300 0.113 0.000 1.145 404 P CA 0.986 64.169 63.100 0.138 0.000 0.795 404 P CB -0.084 31.640 31.700 0.039 0.000 0.775 405 F N -2.717 117.253 119.950 0.033 0.000 2.732 405 F HA 0.289 4.821 4.527 0.008 0.000 0.303 405 F C 1.416 177.109 175.800 -0.178 0.000 1.110 405 F CA -0.773 57.183 58.000 -0.073 0.000 1.355 405 F CB -1.599 37.365 39.000 -0.060 0.000 1.081 405 F HN -0.242 nan 8.300 nan 0.000 0.565 406 L N 0.908 121.992 121.223 -0.232 0.000 2.046 406 L HA -0.169 4.176 4.340 0.008 0.000 0.208 406 L C 2.663 179.191 176.870 -0.570 0.000 1.077 406 L CA 1.928 56.521 54.840 -0.411 0.000 0.747 406 L CB -0.930 40.701 42.059 -0.712 0.000 0.896 406 L HN 0.357 nan 8.230 nan 0.000 0.432 407 Q N -0.362 118.927 119.800 -0.852 0.000 2.050 407 Q HA -0.152 4.193 4.340 0.008 0.000 0.202 407 Q C 2.201 178.088 176.000 -0.188 0.000 0.980 407 Q CA 2.203 57.746 55.803 -0.432 0.000 0.840 407 Q CB -0.561 28.049 28.738 -0.213 0.000 0.898 407 Q HN 0.549 nan 8.270 nan 0.000 0.424 408 A N 0.567 123.329 122.820 -0.096 0.000 1.917 408 A HA -0.211 4.114 4.320 0.008 0.000 0.219 408 A C 2.164 179.828 177.584 0.133 0.000 1.182 408 A CA 1.670 53.701 52.037 -0.009 0.000 0.633 408 A CB -1.066 17.864 19.000 -0.118 0.000 0.819 408 A HN 0.546 nan 8.150 nan 0.000 0.448 409 L N -0.497 120.853 121.223 0.212 0.000 2.012 409 L HA -0.095 4.249 4.340 0.008 0.000 0.210 409 L C 2.511 179.250 176.870 -0.219 0.000 1.073 409 L CA 2.013 56.889 54.840 0.060 0.000 0.748 409 L CB -0.732 41.366 42.059 0.065 0.000 0.891 409 L HN 0.372 nan 8.230 nan 0.000 0.431 410 G N -0.037 108.582 108.800 -0.301 0.000 2.469 410 G HA2 -0.280 3.685 3.960 0.008 0.000 0.219 410 G HA3 -0.280 3.685 3.960 0.008 0.000 0.219 410 G C 1.535 176.215 174.900 -0.366 0.000 1.150 410 G CA 1.252 46.056 45.100 -0.494 0.000 0.763 410 G HN 0.423 nan 8.290 nan 0.000 0.561 411 L N -0.427 120.690 121.223 -0.177 0.000 2.017 411 L HA -0.047 4.298 4.340 0.008 0.000 0.208 411 L C 2.956 179.775 176.870 -0.084 0.000 1.073 411 L CA 1.467 56.239 54.840 -0.112 0.000 0.745 411 L CB -0.402 41.586 42.059 -0.119 0.000 0.894 411 L HN 0.179 nan 8.230 nan 0.000 0.432 412 R N 0.212 120.675 120.500 -0.062 0.000 2.075 412 R HA -0.129 4.215 4.340 0.008 0.000 0.232 412 R C 2.282 178.559 176.300 -0.038 0.000 1.126 412 R CA 1.723 57.811 56.100 -0.019 0.000 0.963 412 R CB -0.087 30.222 30.300 0.014 0.000 0.858 412 R HN 0.391 nan 8.270 nan 0.000 0.435 413 V N -2.518 117.298 119.914 -0.163 0.000 2.591 413 V HA -0.110 4.015 4.120 0.008 0.000 0.249 413 V C 1.585 177.721 176.094 0.070 0.000 1.053 413 V CA 1.563 63.801 62.300 -0.104 0.000 1.068 413 V CB -0.799 30.839 31.823 -0.309 0.000 0.689 413 V HN 0.361 nan 8.190 nan 0.000 0.462 414 H N 0.672 119.736 119.070 -0.009 0.000 2.428 414 H HA -0.027 4.534 4.556 0.008 0.000 0.296 414 H C 2.364 177.723 175.328 0.051 0.000 1.062 414 H CA 1.271 57.334 56.048 0.025 0.000 1.350 414 H CB -0.006 29.732 29.762 -0.039 0.000 1.403 414 H HN 0.390 nan 8.280 nan 0.000 0.533 415 N N 0.883 119.670 118.700 0.145 0.000 2.061 415 N HA -0.202 4.543 4.740 0.008 0.000 0.193 415 N C 1.703 177.309 175.510 0.160 0.000 1.030 415 N CA 1.246 54.367 53.050 0.117 0.000 0.856 415 N CB -0.606 37.939 38.487 0.097 0.000 1.023 415 N HN 0.299 nan 8.380 nan 0.000 0.424 416 F N 1.800 121.793 119.950 0.071 0.000 2.102 416 F HA -0.135 4.397 4.527 0.008 0.000 0.298 416 F C 2.418 178.308 175.800 0.149 0.000 1.105 416 F CA 1.569 59.624 58.000 0.092 0.000 1.239 416 F CB -0.323 38.710 39.000 0.055 0.000 0.991 416 F HN 0.099 nan 8.300 nan 0.000 0.474 417 E N 0.213 120.500 120.200 0.145 0.000 2.110 417 E HA -0.195 4.160 4.350 0.008 0.000 0.193 417 E C 2.271 178.911 176.600 0.066 0.000 0.988 417 E CA 0.981 57.438 56.400 0.095 0.000 0.804 417 E CB -0.324 29.555 29.700 0.300 0.000 0.745 417 E HN 0.507 nan 8.360 nan 0.000 0.458 418 A N 0.290 123.156 122.820 0.076 0.000 1.902 418 A HA -0.170 4.154 4.320 0.008 0.000 0.217 418 A C 2.364 179.972 177.584 0.040 0.000 1.181 418 A CA 1.818 53.897 52.037 0.069 0.000 0.623 418 A CB -0.566 18.472 19.000 0.064 0.000 0.818 418 A HN 0.253 nan 8.150 nan 0.000 0.443 419 S N -2.012 113.676 115.700 -0.021 0.000 2.368 419 S HA -0.134 4.341 4.470 0.008 0.000 0.224 419 S C 1.803 176.356 174.600 -0.078 0.000 1.029 419 S CA 1.335 59.512 58.200 -0.038 0.000 0.988 419 S CB -0.523 62.638 63.200 -0.065 0.000 0.838 419 S HN 0.693 nan 8.310 nan 0.000 0.462 420 Y N 2.006 122.078 120.300 -0.379 0.000 2.181 420 Y HA -0.105 4.450 4.550 0.007 0.000 0.288 420 Y C 1.873 177.649 175.900 -0.207 0.000 1.146 420 Y CA 1.422 59.297 58.100 -0.376 0.000 1.164 420 Y CB -0.273 37.844 38.460 -0.572 0.000 0.982 420 Y HN 0.141 nan 8.280 nan 0.000 0.515 421 L N -0.818 120.421 121.223 0.027 0.000 2.093 421 L HA -0.213 4.132 4.340 0.008 0.000 0.208 421 L C 2.440 179.270 176.870 -0.067 0.000 1.085 421 L CA 1.560 56.383 54.840 -0.028 0.000 0.755 421 L CB -0.706 41.393 42.059 0.067 0.000 0.904 421 L HN 0.325 nan 8.230 nan 0.000 0.435 422 H N 0.172 119.181 119.070 -0.101 0.000 2.387 422 H HA -0.163 4.397 4.556 0.008 0.000 0.299 422 H C 2.010 177.257 175.328 -0.136 0.000 1.099 422 H CA 1.675 57.665 56.048 -0.098 0.000 1.315 422 H CB 0.202 29.923 29.762 -0.069 0.000 1.380 422 H HN 0.293 nan 8.280 nan 0.000 0.513 423 A N -0.782 121.879 122.820 -0.264 0.000 2.030 423 A HA 0.104 4.429 4.320 0.008 0.000 0.215 423 A C 1.032 178.414 177.584 -0.338 0.000 1.164 423 A CA 0.765 52.608 52.037 -0.323 0.000 0.697 423 A CB 0.185 19.037 19.000 -0.245 0.000 0.827 423 A HN 0.144 nan 8.150 nan 0.000 0.457 424 K N 0.392 120.561 120.400 -0.384 0.000 2.687 424 K HA 0.400 4.724 4.320 0.008 0.000 0.197 424 K C -2.815 173.623 176.600 -0.269 0.000 1.049 424 K CA -1.277 54.794 56.287 -0.360 0.000 1.030 424 K CB 0.823 33.001 32.500 -0.537 0.000 1.261 424 K HN 0.233 nan 8.250 nan 0.000 0.565 425 P HA -0.001 nan 4.420 nan 0.000 0.216 425 P C 0.312 177.563 177.300 -0.082 0.000 1.150 425 P CA 0.828 63.855 63.100 -0.122 0.000 0.837 425 P CB 0.172 31.806 31.700 -0.110 0.000 0.786 426 I N 0.909 121.433 120.570 -0.076 0.000 2.347 426 I HA 0.162 4.337 4.170 0.008 0.000 0.283 426 I C -1.751 174.322 176.117 -0.074 0.000 1.058 426 I CA -2.057 59.237 61.300 -0.011 0.000 1.202 426 I CB 1.226 39.257 38.000 0.051 0.000 1.386 426 I HN -0.016 nan 8.210 nan 0.000 0.475 427 P HA 0.171 nan 4.420 nan 0.000 0.261 427 P C -0.157 176.907 177.300 -0.394 0.000 1.268 427 P CA 0.267 63.081 63.100 -0.476 0.000 0.833 427 P CB 0.191 31.209 31.700 -1.136 0.000 1.231 428 F N 0.995 120.999 119.950 0.089 0.000 2.450 428 F HA 0.623 5.155 4.527 0.009 0.000 0.332 428 F C 0.991 177.011 175.800 0.366 0.000 1.093 428 F CA -0.686 57.473 58.000 0.265 0.000 1.003 428 F CB 1.285 40.474 39.000 0.315 0.000 1.151 428 F HN -0.233 nan 8.300 nan 0.000 0.474 429 E N 0.509 121.003 120.200 0.489 0.000 2.256 429 E HA 0.569 4.923 4.350 0.008 0.000 0.268 429 E C 0.495 177.138 176.600 0.073 0.000 0.877 429 E CA -0.681 55.892 56.400 0.288 0.000 0.757 429 E CB 1.146 30.928 29.700 0.137 0.000 1.183 429 E HN 1.194 nan 8.360 nan 0.000 0.418 430 G N 1.642 110.226 108.800 -0.360 0.000 3.548 430 G HA2 -0.262 3.702 3.960 0.008 0.000 0.224 430 G HA3 -0.262 3.702 3.960 0.008 0.000 0.224 430 G C 0.492 175.041 174.900 -0.585 0.000 1.351 430 G CA 0.818 45.623 45.100 -0.492 0.000 0.905 430 G HN 0.904 nan 8.290 nan 0.000 0.561 431 E N -0.211 119.953 120.200 -0.060 0.000 2.393 431 E HA 0.711 5.066 4.350 0.008 0.000 0.273 431 E C -0.526 176.388 176.600 0.523 0.000 0.918 431 E CA -0.325 56.214 56.400 0.231 0.000 0.773 431 E CB 2.260 32.058 29.700 0.164 0.000 1.275 431 E HN 1.175 nan 8.360 nan 0.000 0.451 432 A N 2.033 125.099 122.820 0.410 0.000 2.437 432 A HA 0.352 4.677 4.320 0.008 0.000 0.293 432 A C -1.156 176.466 177.584 0.063 0.000 1.038 432 A CA -0.695 51.389 52.037 0.078 0.000 0.708 432 A CB 1.016 19.727 19.000 -0.481 0.000 1.251 432 A HN 0.668 nan 8.150 nan 0.000 0.409 433 N N 2.794 121.544 118.700 0.083 0.000 2.475 433 N HA 0.284 5.028 4.740 0.008 0.000 0.267 433 N C -2.416 173.152 175.510 0.096 0.000 1.169 433 N CA -1.180 51.939 53.050 0.114 0.000 0.947 433 N CB 0.760 39.290 38.487 0.072 0.000 1.061 433 N HN 0.284 nan 8.380 nan 0.000 0.466 434 P HA 0.000 nan 4.420 nan 0.000 0.267 434 P C -0.871 176.599 177.300 0.282 0.000 1.200 434 P CA -0.202 63.035 63.100 0.228 0.000 0.772 434 P CB 0.649 32.510 31.700 0.270 0.000 0.855 435 L N 3.894 125.317 121.223 0.334 0.000 2.329 435 L HA 0.630 4.975 4.340 0.008 0.000 0.279 435 L C -1.277 175.815 176.870 0.371 0.000 1.014 435 L CA -0.747 54.278 54.840 0.308 0.000 0.814 435 L CB 0.795 43.034 42.059 0.299 0.000 1.257 435 L HN 0.133 nan 8.230 nan 0.000 0.424 436 F N 5.845 125.906 119.950 0.186 0.000 2.421 436 F HA 0.709 5.240 4.527 0.007 0.000 0.337 436 F C -0.718 175.167 175.800 0.142 0.000 1.105 436 F CA -0.939 57.159 58.000 0.163 0.000 1.049 436 F CB 0.972 40.072 39.000 0.167 0.000 1.139 436 F HN 0.353 nan 8.300 nan 0.000 0.479 437 I N 4.695 124.878 120.570 -0.644 0.000 2.439 437 I HA 0.243 4.418 4.170 0.008 0.000 0.285 437 I C -0.629 174.932 176.117 -0.926 0.000 1.021 437 I CA -0.613 60.343 61.300 -0.573 0.000 1.091 437 I CB 1.836 39.711 38.000 -0.208 0.000 1.242 437 I HN 0.493 nan 8.210 nan 0.000 0.439 438 S N 3.740 118.999 115.700 -0.735 0.000 2.448 438 S HA 0.328 4.803 4.470 0.008 0.000 0.320 438 S C 0.045 174.508 174.600 -0.229 0.000 1.071 438 S CA -0.511 57.394 58.200 -0.491 0.000 1.113 438 S CB 0.623 63.645 63.200 -0.296 0.000 0.972 438 S HN 0.552 nan 8.310 nan 0.000 0.465 439 D N 3.370 123.665 120.400 -0.175 0.000 2.388 439 D HA 0.298 4.943 4.640 0.008 0.000 0.208 439 D C 1.305 177.589 176.300 -0.027 0.000 1.035 439 D CA 1.166 55.086 54.000 -0.133 0.000 0.875 439 D CB 0.444 41.104 40.800 -0.233 0.000 0.984 439 D HN 0.865 nan 8.370 nan 0.000 0.508 440 G N 0.949 109.740 108.800 -0.015 0.000 2.632 440 G HA2 -0.254 3.711 3.960 0.008 0.000 0.224 440 G HA3 -0.254 3.711 3.960 0.008 0.000 0.224 440 G C 0.022 174.936 174.900 0.023 0.000 1.341 440 G CA -0.205 44.898 45.100 0.005 0.000 0.880 440 G HN 0.612 nan 8.290 nan 0.000 0.566 441 I N -0.427 120.135 120.570 -0.013 0.000 2.325 441 I HA 0.607 4.782 4.170 0.008 0.000 0.291 441 I C 1.252 177.362 176.117 -0.012 0.000 1.019 441 I CA 0.424 61.733 61.300 0.016 0.000 1.302 441 I CB -0.068 37.930 38.000 -0.004 0.000 1.401 441 I HN 0.674 nan 8.210 nan 0.000 0.485 442 N N 2.846 121.649 118.700 0.172 0.000 2.289 442 N HA -0.153 4.592 4.740 0.008 0.000 0.184 442 N C 1.297 176.957 175.510 0.250 0.000 1.016 442 N CA 1.507 54.686 53.050 0.215 0.000 0.872 442 N CB -0.106 38.511 38.487 0.216 0.000 0.973 442 N HN 0.837 nan 8.380 nan 0.000 0.433 443 E N 0.796 121.182 120.200 0.310 0.000 2.219 443 E HA -0.151 4.204 4.350 0.008 0.000 0.198 443 E C 1.642 178.172 176.600 -0.117 0.000 0.998 443 E CA 0.807 57.280 56.400 0.121 0.000 0.818 443 E CB 0.053 29.716 29.700 -0.062 0.000 0.741 443 E HN 0.303 nan 8.360 nan 0.000 0.477 444 R N -0.948 119.322 120.500 -0.383 0.000 2.127 444 R HA -0.138 4.207 4.340 0.008 0.000 0.238 444 R C 1.118 177.090 176.300 -0.547 0.000 1.134 444 R CA 1.394 57.092 56.100 -0.671 0.000 0.975 444 R CB -0.098 29.416 30.300 -1.310 0.000 0.865 444 R HN 0.249 nan 8.270 nan 0.000 0.447 445 F N -1.178 118.798 119.950 0.042 0.000 2.711 445 F HA 0.337 4.868 4.527 0.006 0.000 0.296 445 F C 0.641 176.456 175.800 0.024 0.000 1.096 445 F CA -0.426 57.575 58.000 0.002 0.000 1.280 445 F CB 0.480 39.445 39.000 -0.059 0.000 1.060 445 F HN -0.229 nan 8.300 nan 0.000 0.608 446 I N 2.625 123.327 120.570 0.220 0.000 2.465 446 I HA 0.351 4.525 4.170 0.008 0.000 0.291 446 I C -2.436 173.918 176.117 0.394 0.000 1.014 446 I CA -2.207 59.230 61.300 0.228 0.000 1.093 446 I CB 2.305 40.339 38.000 0.056 0.000 1.267 446 I HN -0.269 nan 8.210 nan 0.000 0.431 447 P HA 0.195 nan 4.420 nan 0.000 0.276 447 P C -0.001 177.618 177.300 0.531 0.000 1.244 447 P CA -0.066 63.228 63.100 0.324 0.000 0.801 447 P CB 0.812 32.663 31.700 0.252 0.000 1.006 448 H N -0.684 118.566 119.070 0.299 0.000 2.495 448 H HA 0.017 4.578 4.556 0.009 0.000 0.287 448 H C 0.042 175.492 175.328 0.204 0.000 1.033 448 H CA 0.612 56.800 56.048 0.234 0.000 1.307 448 H CB 0.512 30.259 29.762 -0.025 0.000 1.401 448 H HN 0.510 nan 8.280 nan 0.000 0.555 449 E N 0.029 120.387 120.200 0.264 0.000 2.367 449 E HA 0.383 4.738 4.350 0.008 0.000 0.273 449 E C -1.117 175.530 176.600 0.079 0.000 0.903 449 E CA -0.518 55.960 56.400 0.130 0.000 0.764 449 E CB 2.445 32.200 29.700 0.091 0.000 1.252 449 E HN 0.075 nan 8.360 nan 0.000 0.446 450 I N 2.036 122.599 120.570 -0.011 0.000 2.315 450 I HA 0.301 4.476 4.170 0.008 0.000 0.291 450 I C -0.204 175.910 176.117 -0.004 0.000 1.006 450 I CA -0.484 60.801 61.300 -0.025 0.000 1.265 450 I CB 0.804 38.732 38.000 -0.120 0.000 1.387 450 I HN 0.184 nan 8.210 nan 0.000 0.475 451 K N 5.129 125.535 120.400 0.009 0.000 2.208 451 K HA 0.332 4.657 4.320 0.008 0.000 0.247 451 K C -0.471 176.120 176.600 -0.015 0.000 0.953 451 K CA -0.857 55.431 56.287 0.002 0.000 0.837 451 K CB 1.716 34.222 32.500 0.011 0.000 1.131 451 K HN 0.477 nan 8.250 nan 0.000 0.431 452 Q N 1.734 121.522 119.800 -0.019 0.000 2.286 452 Q HA -0.007 4.338 4.340 0.008 0.000 0.265 452 Q C -0.055 175.922 176.000 -0.037 0.000 1.080 452 Q CA 0.253 56.037 55.803 -0.032 0.000 0.906 452 Q CB 0.523 29.245 28.738 -0.026 0.000 1.227 452 Q HN 0.649 nan 8.270 nan 0.000 0.409 453 T N 3.020 117.541 114.554 -0.056 0.000 2.684 453 T HA -0.221 4.134 4.350 0.008 0.000 0.267 453 T C 1.664 176.332 174.700 -0.052 0.000 1.036 453 T CA 1.463 63.529 62.100 -0.056 0.000 1.148 453 T CB -0.178 68.641 68.868 -0.083 0.000 0.863 453 T HN 0.755 nan 8.240 nan 0.000 0.436 454 A N 1.539 124.320 122.820 -0.064 0.000 1.958 454 A HA -0.185 4.140 4.320 0.008 0.000 0.221 454 A C 2.530 180.093 177.584 -0.035 0.000 1.178 454 A CA 2.511 54.517 52.037 -0.052 0.000 0.642 454 A CB -1.017 17.950 19.000 -0.055 0.000 0.816 454 A HN 0.665 nan 8.150 nan 0.000 0.453 455 T N -6.025 108.512 114.554 -0.029 0.000 2.990 455 T HA 0.427 4.781 4.350 0.008 0.000 0.250 455 T C 1.540 176.232 174.700 -0.014 0.000 1.041 455 T CA 1.039 63.127 62.100 -0.019 0.000 1.010 455 T CB 0.310 69.169 68.868 -0.016 0.000 1.003 455 T HN 1.764 nan 8.240 nan 0.000 0.499 456 G N 1.439 110.230 108.800 -0.014 0.000 2.184 456 G HA2 -0.244 3.721 3.960 0.008 0.000 0.264 456 G HA3 -0.244 3.721 3.960 0.008 0.000 0.264 456 G C -0.049 174.850 174.900 -0.003 0.000 0.975 456 G CA 0.187 45.283 45.100 -0.007 0.000 0.642 456 G HN 0.588 nan 8.290 nan 0.000 0.536 457 E N 1.414 121.611 120.200 -0.005 0.000 2.376 457 E HA 0.126 4.481 4.350 0.008 0.000 0.266 457 E C 0.536 177.137 176.600 0.002 0.000 1.009 457 E CA -0.357 56.042 56.400 -0.001 0.000 0.902 457 E CB 0.264 29.962 29.700 -0.003 0.000 0.972 457 E HN 0.359 nan 8.360 nan 0.000 0.439 458 N N 1.924 120.628 118.700 0.007 0.000 2.454 458 N HA -0.026 4.719 4.740 0.008 0.000 0.260 458 N C 0.686 176.200 175.510 0.006 0.000 1.218 458 N CA 0.059 53.116 53.050 0.011 0.000 0.904 458 N CB 1.167 39.664 38.487 0.017 0.000 1.065 458 N HN 0.178 nan 8.380 nan 0.000 0.462 459 V N 2.093 122.009 119.914 0.002 0.000 2.911 459 V HA 0.227 4.352 4.120 0.008 0.000 0.237 459 V C 0.555 176.650 176.094 0.002 0.000 1.156 459 V CA 0.684 62.984 62.300 0.001 0.000 1.180 459 V CB 0.177 31.997 31.823 -0.005 0.000 0.932 459 V HN 0.444 nan 8.190 nan 0.000 0.483 460 L N 0.030 121.248 121.223 -0.009 0.000 2.385 460 L HA 0.536 4.881 4.340 0.008 0.000 0.273 460 L C -0.314 176.553 176.870 -0.005 0.000 0.990 460 L CA -0.039 54.793 54.840 -0.013 0.000 0.821 460 L CB 2.084 44.121 42.059 -0.036 0.000 1.279 460 L HN 0.010 nan 8.230 nan 0.000 0.412 461 S N 1.619 117.332 115.700 0.022 0.000 2.513 461 S HA 0.450 4.924 4.470 0.008 0.000 0.276 461 S C -0.226 174.430 174.600 0.094 0.000 1.254 461 S CA -0.573 57.663 58.200 0.059 0.000 1.053 461 S CB 0.898 64.126 63.200 0.048 0.000 0.958 461 S HN 0.311 nan 8.310 nan 0.000 0.491 462 V N 6.904 126.932 119.914 0.190 0.000 2.338 462 V HA 0.171 4.296 4.120 0.008 0.000 0.255 462 V C 1.129 177.492 176.094 0.448 0.000 1.082 462 V CA 0.060 62.541 62.300 0.302 0.000 0.951 462 V CB 0.198 32.295 31.823 0.457 0.000 1.102 462 V HN 0.949 nan 8.190 nan 0.000 0.489 463 E N 2.515 122.891 120.200 0.293 0.000 2.086 463 E HA 0.015 4.370 4.350 0.008 0.000 0.190 463 E C 0.865 177.697 176.600 0.387 0.000 0.975 463 E CA 0.961 57.529 56.400 0.280 0.000 0.813 463 E CB 0.441 30.227 29.700 0.144 0.000 0.768 463 E HN 0.740 nan 8.360 nan 0.000 0.457 464 S N 0.082 115.937 115.700 0.259 0.000 2.549 464 S HA 0.622 5.097 4.470 0.008 0.000 0.280 464 S C -0.740 173.832 174.600 -0.046 0.000 1.109 464 S CA -0.931 57.368 58.200 0.166 0.000 0.905 464 S CB 1.652 64.931 63.200 0.132 0.000 1.081 464 S HN 0.078 nan 8.310 nan 0.000 0.477 465 I N 1.844 122.319 120.570 -0.159 0.000 2.499 465 I HA 0.454 4.628 4.170 0.008 0.000 0.288 465 I C -1.364 174.730 176.117 -0.040 0.000 1.048 465 I CA -0.527 60.657 61.300 -0.194 0.000 1.062 465 I CB 2.088 39.801 38.000 -0.479 0.000 1.238 465 I HN 0.638 nan 8.210 nan 0.000 0.426 466 D N 6.291 126.693 120.400 0.003 0.000 2.593 466 D HA 0.271 4.915 4.640 0.008 0.000 0.251 466 D C -1.256 175.063 176.300 0.032 0.000 1.140 466 D CA -0.234 53.783 54.000 0.029 0.000 0.855 466 D CB 2.886 43.686 40.800 0.001 0.000 1.267 466 D HN 0.277 nan 8.370 nan 0.000 0.532 467 F N 3.068 122.970 119.950 -0.080 0.000 2.350 467 F HA 0.292 4.824 4.527 0.008 0.000 0.365 467 F C -0.682 175.045 175.800 -0.122 0.000 1.122 467 F CA -0.416 57.527 58.000 -0.095 0.000 1.139 467 F CB 0.673 39.624 39.000 -0.082 0.000 1.220 467 F HN -0.007 nan 8.300 nan 0.000 0.499 468 V N 6.699 126.403 119.914 -0.352 0.000 2.495 468 V HA 0.531 4.656 4.120 0.008 0.000 0.298 468 V C -0.574 175.313 176.094 -0.345 0.000 1.031 468 V CA -0.812 61.244 62.300 -0.406 0.000 0.871 468 V CB 1.711 33.045 31.823 -0.815 0.000 0.988 468 V HN 0.446 nan 8.190 nan 0.000 0.432 469 V N 3.417 123.264 119.914 -0.112 0.000 2.680 469 V HA 0.462 4.586 4.120 0.008 0.000 0.309 469 V C -0.131 176.097 176.094 0.223 0.000 1.052 469 V CA -1.072 61.295 62.300 0.112 0.000 0.908 469 V CB 2.215 34.182 31.823 0.240 0.000 1.001 469 V HN 0.831 nan 8.190 nan 0.000 0.431 470 N N 3.094 122.008 118.700 0.358 0.000 2.452 470 N HA 0.210 4.954 4.740 0.008 0.000 0.266 470 N C -0.314 175.331 175.510 0.225 0.000 1.209 470 N CA 0.055 53.316 53.050 0.353 0.000 0.929 470 N CB 0.857 39.555 38.487 0.351 0.000 1.063 470 N HN 0.724 nan 8.380 nan 0.000 0.472 471 Q N 0.900 120.781 119.800 0.135 0.000 2.347 471 Q HA 0.419 4.763 4.340 0.008 0.000 0.262 471 Q C -0.456 175.513 176.000 -0.051 0.000 0.980 471 Q CA -0.144 55.670 55.803 0.019 0.000 0.867 471 Q CB 0.872 29.596 28.738 -0.023 0.000 1.242 471 Q HN 0.409 nan 8.270 nan 0.000 0.453 472 S N 3.637 119.274 115.700 -0.105 0.000 2.701 472 S HA 0.379 4.854 4.470 0.008 0.000 0.242 472 S C -0.243 174.313 174.600 -0.073 0.000 1.025 472 S CA -0.289 57.857 58.200 -0.089 0.000 1.016 472 S CB 0.322 63.465 63.200 -0.095 0.000 0.977 472 S HN 0.589 nan 8.310 nan 0.000 0.546 473 L N 2.507 123.690 121.223 -0.066 0.000 2.334 473 L HA 0.463 4.808 4.340 0.008 0.000 0.270 473 L C -1.980 174.861 176.870 -0.047 0.000 1.018 473 L CA -2.241 52.623 54.840 0.040 0.000 0.811 473 L CB 1.386 43.631 42.059 0.311 0.000 1.271 473 L HN -0.146 nan 8.230 nan 0.000 0.443 474 P HA 0.097 nan 4.420 nan 0.000 0.243 474 P C -1.217 175.890 177.300 -0.321 0.000 1.672 474 P CA 0.051 62.901 63.100 -0.416 0.000 1.000 474 P CB -0.453 30.520 31.700 -1.211 0.000 1.562 475 Y N -1.511 118.648 120.300 -0.235 0.000 2.487 475 Y HA 0.594 5.149 4.550 0.009 0.000 0.337 475 Y C -0.334 175.517 175.900 -0.081 0.000 1.076 475 Y CA -1.942 56.010 58.100 -0.246 0.000 1.115 475 Y CB 0.840 39.004 38.460 -0.494 0.000 1.235 475 Y HN -0.312 nan 8.280 nan 0.000 0.468 476 L N 3.509 124.685 121.223 -0.078 0.000 2.331 476 L HA 0.632 4.976 4.340 0.008 0.000 0.278 476 L C 0.003 176.946 176.870 0.123 0.000 1.106 476 L CA -0.742 54.034 54.840 -0.108 0.000 0.824 476 L CB 0.969 42.913 42.059 -0.191 0.000 1.142 476 L HN 0.910 nan 8.230 nan 0.000 0.443 477 A N 5.145 128.011 122.820 0.077 0.000 2.331 477 A HA 0.790 5.115 4.320 0.008 0.000 0.320 477 A C -0.774 176.924 177.584 0.190 0.000 1.138 477 A CA -0.473 51.684 52.037 0.200 0.000 0.790 477 A CB 0.870 19.973 19.000 0.172 0.000 1.206 477 A HN 0.575 nan 8.150 nan 0.000 0.470 478 I N 1.696 122.414 120.570 0.248 0.000 2.378 478 I HA 0.514 4.689 4.170 0.008 0.000 0.291 478 I C 0.353 176.602 176.117 0.220 0.000 0.992 478 I CA -0.100 61.357 61.300 0.262 0.000 1.154 478 I CB 1.759 39.960 38.000 0.335 0.000 1.315 478 I HN 0.714 nan 8.210 nan 0.000 0.448 479 R N 5.561 126.150 120.500 0.150 0.000 2.480 479 R HA 0.729 5.073 4.340 0.008 0.000 0.306 479 R C -1.745 174.610 176.300 0.092 0.000 0.958 479 R CA -0.857 55.266 56.100 0.037 0.000 0.861 479 R CB 1.451 31.777 30.300 0.044 0.000 1.171 479 R HN 0.578 nan 8.270 nan 0.000 0.445 480 L N 4.614 125.865 121.223 0.047 0.000 2.322 480 L HA 0.541 4.886 4.340 0.008 0.000 0.281 480 L C -1.276 175.619 176.870 0.043 0.000 1.014 480 L CA -0.034 54.881 54.840 0.125 0.000 0.815 480 L CB 1.489 43.723 42.059 0.291 0.000 1.247 480 L HN 0.874 nan 8.230 nan 0.000 0.421 481 D N 1.974 122.416 120.400 0.071 0.000 2.895 481 D HA 0.660 5.305 4.640 0.008 0.000 0.320 481 D C -1.385 174.983 176.300 0.114 0.000 1.249 481 D CA -0.611 53.428 54.000 0.065 0.000 0.997 481 D CB 1.508 42.327 40.800 0.031 0.000 1.430 481 D HN 0.410 nan 8.370 nan 0.000 0.558 482 S N -1.355 114.432 115.700 0.145 0.000 2.536 482 S HA 0.601 5.076 4.470 0.008 0.000 0.271 482 S C -2.220 172.583 174.600 0.338 0.000 1.134 482 S CA -0.739 57.575 58.200 0.190 0.000 0.897 482 S CB 0.847 64.125 63.200 0.129 0.000 1.094 482 S HN 0.523 nan 8.310 nan 0.000 0.473 483 W N 4.842 126.183 121.300 0.068 0.000 3.259 483 W HA 0.362 5.024 4.660 0.004 0.000 0.331 483 W C -0.571 175.993 176.519 0.075 0.000 1.144 483 W CA -0.924 56.477 57.345 0.092 0.000 1.227 483 W CB 1.242 30.762 29.460 0.100 0.000 1.371 483 W HN 0.977 nan 8.180 nan 0.000 0.491 484 R N 4.683 124.918 120.500 -0.442 0.000 3.416 484 R HA -0.233 4.112 4.340 0.008 0.000 0.263 484 R C -0.113 176.095 176.300 -0.154 0.000 1.053 484 R CA 1.441 57.279 56.100 -0.436 0.000 0.705 484 R CB -1.520 28.422 30.300 -0.596 0.000 1.124 484 R HN 0.675 nan 8.270 nan 0.000 0.444 485 D N -3.365 116.999 120.400 -0.060 0.000 3.039 485 D HA -0.218 4.426 4.640 0.008 0.000 0.222 485 D C -0.066 176.251 176.300 0.028 0.000 1.179 485 D CA 1.872 55.869 54.000 -0.005 0.000 0.880 485 D CB -0.793 39.995 40.800 -0.021 0.000 1.115 485 D HN 0.654 nan 8.370 nan 0.000 0.416 486 A N 0.352 123.205 122.820 0.056 0.000 2.258 486 A HA 0.562 4.887 4.320 0.008 0.000 0.316 486 A C 0.400 178.058 177.584 0.123 0.000 1.279 486 A CA -0.249 51.838 52.037 0.084 0.000 0.876 486 A CB 1.217 20.268 19.000 0.085 0.000 1.170 486 A HN -0.011 nan 8.150 nan 0.000 0.520 487 S N 1.372 117.141 115.700 0.114 0.000 2.548 487 S HA 0.491 4.966 4.470 0.008 0.000 0.277 487 S C 0.285 174.970 174.600 0.143 0.000 1.315 487 S CA 0.076 58.351 58.200 0.125 0.000 1.050 487 S CB 0.734 63.999 63.200 0.109 0.000 0.918 487 S HN 0.718 nan 8.310 nan 0.000 0.497 488 T N 3.812 118.453 114.554 0.146 0.000 2.824 488 T HA 0.545 4.899 4.350 0.008 0.000 0.282 488 T C -0.958 173.830 174.700 0.146 0.000 0.993 488 T CA -0.486 61.703 62.100 0.148 0.000 0.967 488 T CB 0.709 69.659 68.868 0.136 0.000 0.960 488 T HN 0.205 nan 8.240 nan 0.000 0.441 489 L N 4.515 125.834 121.223 0.160 0.000 2.329 489 L HA 0.629 4.974 4.340 0.008 0.000 0.279 489 L C 0.044 177.002 176.870 0.147 0.000 1.014 489 L CA -0.627 54.304 54.840 0.152 0.000 0.814 489 L CB 1.527 43.664 42.059 0.129 0.000 1.257 489 L HN 0.753 nan 8.230 nan 0.000 0.424 490 N N 2.567 121.349 118.700 0.137 0.000 2.321 490 N HA 0.717 5.462 4.740 0.008 0.000 0.290 490 N C -1.346 174.249 175.510 0.141 0.000 1.212 490 N CA -0.661 52.468 53.050 0.131 0.000 0.767 490 N CB 1.619 40.170 38.487 0.106 0.000 1.494 490 N HN 0.409 nan 8.380 nan 0.000 0.479 491 I N 1.049 121.711 120.570 0.154 0.000 2.418 491 I HA 0.375 4.550 4.170 0.008 0.000 0.287 491 I C -0.094 176.156 176.117 0.222 0.000 1.008 491 I CA -1.084 60.317 61.300 0.168 0.000 1.104 491 I CB 1.388 39.474 38.000 0.143 0.000 1.264 491 I HN 0.634 nan 8.210 nan 0.000 0.438 492 I N 5.359 126.037 120.570 0.180 0.000 2.440 492 I HA 0.654 4.829 4.170 0.008 0.000 0.294 492 I C -1.146 175.081 176.117 0.184 0.000 0.995 492 I CA -0.339 61.066 61.300 0.175 0.000 1.306 492 I CB 1.439 39.509 38.000 0.116 0.000 1.407 492 I HN 0.646 nan 8.210 nan 0.000 0.501 493 Y N 2.767 123.077 120.300 0.017 0.000 2.592 493 Y HA 0.440 4.993 4.550 0.006 0.000 0.334 493 Y C -1.622 174.316 175.900 0.063 0.000 1.136 493 Y CA -1.209 56.887 58.100 -0.007 0.000 1.042 493 Y CB 0.867 39.300 38.460 -0.046 0.000 1.325 493 Y HN 0.699 nan 8.280 nan 0.000 0.457 494 N N 2.110 120.852 118.700 0.070 0.000 2.455 494 N HA 0.071 4.816 4.740 0.008 0.000 0.280 494 N C -0.147 175.420 175.510 0.096 0.000 1.055 494 N CA 0.048 53.079 53.050 -0.033 0.000 0.961 494 N CB 1.323 39.804 38.487 -0.011 0.000 1.121 494 N HN 0.987 nan 8.380 nan 0.000 0.476 495 D N 2.812 123.189 120.400 -0.039 0.000 2.363 495 D HA -0.027 4.617 4.640 0.008 0.000 0.226 495 D C 1.215 177.582 176.300 0.112 0.000 1.020 495 D CA 0.186 54.264 54.000 0.129 0.000 0.892 495 D CB -0.043 40.795 40.800 0.062 0.000 0.900 495 D HN 0.439 nan 8.370 nan 0.000 0.531 496 A N 0.610 123.468 122.820 0.063 0.000 2.016 496 A HA -0.081 4.243 4.320 0.008 0.000 0.217 496 A C 1.813 179.427 177.584 0.050 0.000 1.162 496 A CA 1.052 53.117 52.037 0.047 0.000 0.662 496 A CB -0.538 18.477 19.000 0.026 0.000 0.812 496 A HN 0.348 nan 8.150 nan 0.000 0.450 497 N N -2.692 116.041 118.700 0.055 0.000 2.415 497 N HA 0.206 4.951 4.740 0.008 0.000 0.174 497 N C -0.730 174.535 175.510 -0.410 0.000 1.048 497 N CA 0.366 53.341 53.050 -0.125 0.000 0.895 497 N CB 0.292 38.651 38.487 -0.214 0.000 1.036 497 N HN 0.516 nan 8.380 nan 0.000 0.449 498 Y N -0.342 120.073 120.300 0.192 0.000 2.562 498 Y HA 0.318 4.872 4.550 0.008 0.000 0.345 498 Y C 0.008 175.975 175.900 0.111 0.000 1.045 498 Y CA -1.571 56.593 58.100 0.106 0.000 1.028 498 Y CB 1.276 39.723 38.460 -0.022 0.000 1.297 498 Y HN -0.201 nan 8.280 nan 0.000 0.463 499 T N -2.795 111.862 114.554 0.171 0.000 2.913 499 T HA 0.194 4.549 4.350 0.008 0.000 0.287 499 T C 0.904 175.600 174.700 -0.007 0.000 1.008 499 T CA -0.540 61.630 62.100 0.117 0.000 1.067 499 T CB 1.627 70.543 68.868 0.079 0.000 0.996 499 T HN 0.892 nan 8.240 nan 0.000 0.513 500 E N 1.116 121.368 120.200 0.085 0.000 2.097 500 E HA -0.204 4.151 4.350 0.008 0.000 0.196 500 E C 2.301 178.885 176.600 -0.027 0.000 1.000 500 E CA 1.359 57.784 56.400 0.041 0.000 0.804 500 E CB -0.519 29.273 29.700 0.154 0.000 0.740 500 E HN 0.844 nan 8.360 nan 0.000 0.454 501 A N 1.505 124.333 122.820 0.014 0.000 1.902 501 A HA -0.264 4.061 4.320 0.008 0.000 0.217 501 A C 2.011 179.597 177.584 0.004 0.000 1.181 501 A CA 1.915 53.963 52.037 0.018 0.000 0.623 501 A CB -0.720 18.300 19.000 0.033 0.000 0.818 501 A HN 0.573 nan 8.150 nan 0.000 0.443 502 E N -0.326 119.872 120.200 -0.004 0.000 2.152 502 E HA -0.077 4.278 4.350 0.008 0.000 0.192 502 E C 1.586 178.156 176.600 -0.050 0.000 0.983 502 E CA 1.346 57.749 56.400 0.006 0.000 0.818 502 E CB -0.368 29.363 29.700 0.051 0.000 0.758 502 E HN 0.282 nan 8.360 nan 0.000 0.467 503 V N 1.429 121.239 119.914 -0.174 0.000 2.453 503 V HA -0.218 3.907 4.120 0.008 0.000 0.247 503 V C 2.460 178.520 176.094 -0.056 0.000 1.048 503 V CA 1.945 64.114 62.300 -0.218 0.000 1.049 503 V CB -0.624 30.835 31.823 -0.606 0.000 0.672 503 V HN 0.264 nan 8.190 nan 0.000 0.457 504 Q N 0.199 119.973 119.800 -0.044 0.000 2.061 504 Q HA -0.303 4.042 4.340 0.008 0.000 0.204 504 Q C 2.352 178.366 176.000 0.024 0.000 0.984 504 Q CA 2.209 58.020 55.803 0.014 0.000 0.846 504 Q CB -0.298 28.454 28.738 0.024 0.000 0.902 504 Q HN 0.611 nan 8.270 nan 0.000 0.421 505 K N -0.113 120.307 120.400 0.034 0.000 2.032 505 K HA -0.247 4.078 4.320 0.008 0.000 0.209 505 K C 2.054 178.703 176.600 0.082 0.000 1.048 505 K CA 1.452 57.770 56.287 0.051 0.000 0.927 505 K CB -0.264 32.280 32.500 0.073 0.000 0.712 505 K HN 0.170 nan 8.250 nan 0.000 0.441 506 Y N 1.027 121.296 120.300 -0.050 0.000 2.163 506 Y HA -0.174 4.380 4.550 0.007 0.000 0.288 506 Y C 1.909 177.793 175.900 -0.026 0.000 1.136 506 Y CA 1.240 59.310 58.100 -0.050 0.000 1.147 506 Y CB -0.465 37.921 38.460 -0.124 0.000 0.987 506 Y HN 0.130 nan 8.280 nan 0.000 0.509 507 L N 0.700 121.873 121.223 -0.084 0.000 2.042 507 L HA -0.214 4.131 4.340 0.008 0.000 0.210 507 L C 2.331 179.102 176.870 -0.164 0.000 1.076 507 L CA 2.281 57.035 54.840 -0.145 0.000 0.749 507 L CB -1.226 40.825 42.059 -0.013 0.000 0.893 507 L HN 0.351 nan 8.230 nan 0.000 0.432 508 Q N -0.933 118.802 119.800 -0.109 0.000 2.124 508 Q HA -0.178 4.167 4.340 0.008 0.000 0.202 508 Q C 2.500 178.369 176.000 -0.217 0.000 0.977 508 Q CA 2.025 57.741 55.803 -0.146 0.000 0.850 508 Q CB -0.563 28.123 28.738 -0.088 0.000 0.901 508 Q HN 0.592 nan 8.270 nan 0.000 0.429 509 S N -0.702 114.893 115.700 -0.176 0.000 2.359 509 S HA -0.131 4.344 4.470 0.008 0.000 0.224 509 S C 1.865 176.429 174.600 -0.060 0.000 1.035 509 S CA 1.400 59.519 58.200 -0.135 0.000 1.018 509 S CB -0.404 62.862 63.200 0.109 0.000 0.876 509 S HN 0.499 nan 8.310 nan 0.000 0.448 510 I N 1.020 121.508 120.570 -0.137 0.000 2.118 510 I HA -0.184 3.991 4.170 0.008 0.000 0.241 510 I C 2.344 178.423 176.117 -0.063 0.000 1.070 510 I CA 1.354 62.596 61.300 -0.097 0.000 1.327 510 I CB -0.619 37.219 38.000 -0.270 0.000 1.034 510 I HN 0.204 nan 8.210 nan 0.000 0.405 511 V N 0.579 120.387 119.914 -0.177 0.000 2.343 511 V HA -0.312 3.812 4.120 0.008 0.000 0.247 511 V C 2.503 178.511 176.094 -0.143 0.000 1.051 511 V CA 2.160 64.323 62.300 -0.227 0.000 1.036 511 V CB -0.643 30.859 31.823 -0.534 0.000 0.654 511 V HN 0.483 nan 8.190 nan 0.000 0.451 512 E N -0.372 119.720 120.200 -0.180 0.000 2.038 512 E HA -0.240 4.114 4.350 0.008 0.000 0.195 512 E C 2.165 178.755 176.600 -0.016 0.000 1.000 512 E CA 1.692 57.978 56.400 -0.190 0.000 0.803 512 E CB -0.177 29.226 29.700 -0.495 0.000 0.750 512 E HN 0.512 nan 8.360 nan 0.000 0.448 513 F N 0.591 120.632 119.950 0.151 0.000 2.091 513 F HA -0.247 4.285 4.527 0.008 0.000 0.299 513 F C 2.431 178.249 175.800 0.030 0.000 1.103 513 F CA 1.419 59.471 58.000 0.086 0.000 1.228 513 F CB -0.598 38.408 39.000 0.010 0.000 0.984 513 F HN 0.116 nan 8.300 nan 0.000 0.477 514 M N -0.830 118.870 119.600 0.167 0.000 2.117 514 M HA -0.211 4.274 4.480 0.008 0.000 0.262 514 M C 2.274 178.654 176.300 0.133 0.000 1.065 514 M CA 1.512 56.862 55.300 0.083 0.000 1.114 514 M CB -0.731 31.873 32.600 0.007 0.000 1.361 514 M HN 0.123 nan 8.290 nan 0.000 0.408 515 L N -0.003 121.275 121.223 0.091 0.000 2.083 515 L HA -0.175 4.169 4.340 0.008 0.000 0.209 515 L C 2.803 179.746 176.870 0.120 0.000 1.083 515 L CA 1.099 55.989 54.840 0.084 0.000 0.752 515 L CB -0.849 41.227 42.059 0.029 0.000 0.899 515 L HN 0.325 nan 8.230 nan 0.000 0.433 516 A N -0.778 122.135 122.820 0.156 0.000 2.076 516 A HA -0.246 4.079 4.320 0.008 0.000 0.220 516 A C 2.053 179.762 177.584 0.208 0.000 1.160 516 A CA 1.261 53.404 52.037 0.175 0.000 0.653 516 A CB -0.713 18.427 19.000 0.233 0.000 0.801 516 A HN 0.402 nan 8.150 nan 0.000 0.455 517 F N 0.458 120.439 119.950 0.051 0.000 2.558 517 F HA 0.121 4.652 4.527 0.007 0.000 0.298 517 F C 1.251 177.060 175.800 0.014 0.000 1.119 517 F CA -0.000 58.015 58.000 0.025 0.000 1.451 517 F CB -0.106 38.904 39.000 0.017 0.000 1.091 517 F HN 0.078 nan 8.300 nan 0.000 0.563 518 R N 0.853 121.414 120.500 0.102 0.000 2.758 518 R HA 0.097 4.442 4.340 0.008 0.000 0.263 518 R C 0.234 176.497 176.300 -0.063 0.000 1.010 518 R CA -0.224 55.890 56.100 0.023 0.000 1.114 518 R CB 0.240 30.566 30.300 0.042 0.000 0.985 518 R HN 0.189 nan 8.270 nan 0.000 0.439 519 L N 0.000 121.181 121.223 -0.070 0.000 2.949 519 L HA 0.000 4.345 4.340 0.008 0.000 0.249 519 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 519 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 519 L HN 0.000 nan 8.230 nan 0.000 0.502