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 2gic_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDXXX XXXTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 V N 2.163 122.077 119.914 -0.001 0.000 2.218 3 V HA -0.185 3.936 4.120 0.001 0.000 0.251 3 V C 1.074 177.167 176.094 -0.001 0.000 1.057 3 V CA 2.179 64.478 62.300 -0.001 0.000 1.022 3 V CB -0.804 31.018 31.823 -0.001 0.000 0.645 3 V HN 0.503 nan 8.190 nan 0.000 0.451 4 T N 1.465 116.018 114.554 -0.001 0.000 2.749 4 T HA 0.559 4.909 4.350 0.001 0.000 0.287 4 T C -0.508 174.192 174.700 -0.000 0.000 0.970 4 T CA -0.104 61.996 62.100 -0.001 0.000 0.980 4 T CB 1.535 70.403 68.868 -0.000 0.000 0.924 4 T HN 0.092 nan 8.240 nan 0.000 0.456 5 V N 5.053 124.967 119.914 -0.000 0.000 2.555 5 V HA 0.640 4.761 4.120 0.001 0.000 0.302 5 V C -0.243 175.851 176.094 0.000 0.000 1.038 5 V CA -0.969 61.331 62.300 0.000 0.000 0.887 5 V CB 1.801 33.624 31.823 0.000 0.000 0.991 5 V HN 0.887 nan 8.190 nan 0.000 0.434 6 K N 2.687 123.088 120.400 0.000 0.000 2.464 6 K HA 0.754 5.074 4.320 0.001 0.000 0.253 6 K C -0.843 175.758 176.600 0.001 0.000 0.933 6 K CA -1.130 55.157 56.287 0.000 0.000 0.801 6 K CB 2.396 34.896 32.500 0.000 0.000 1.271 6 K HN 0.406 nan 8.250 nan 0.000 0.430 7 R N 2.795 123.295 120.500 0.001 0.000 2.351 7 R HA 0.095 4.436 4.340 0.001 0.000 0.318 7 R C 1.029 177.329 176.300 0.001 0.000 1.055 7 R CA -0.172 55.928 56.100 0.001 0.000 0.968 7 R CB 0.007 30.307 30.300 0.001 0.000 0.974 7 R HN 0.929 nan 8.270 nan 0.000 0.439 8 I N 2.636 123.207 120.570 0.001 0.000 2.928 8 I HA 0.007 4.178 4.170 0.001 0.000 0.266 8 I C 1.293 177.410 176.117 0.001 0.000 1.234 8 I CA 0.762 62.063 61.300 0.001 0.000 1.483 8 I CB -0.077 37.924 38.000 0.001 0.000 1.097 8 I HN 0.613 nan 8.210 nan 0.000 0.455 9 I N 2.928 123.499 120.570 0.001 0.000 2.353 9 I HA -0.196 3.974 4.170 0.001 0.000 0.248 9 I C 1.397 177.515 176.117 0.001 0.000 1.119 9 I CA 1.748 63.048 61.300 0.001 0.000 1.417 9 I CB -0.293 37.707 38.000 0.001 0.000 1.078 9 I HN 0.598 nan 8.210 nan 0.000 0.421 10 D N -1.675 118.726 120.400 0.001 0.000 2.556 10 D HA 0.024 4.664 4.640 0.001 0.000 0.237 10 D C -0.443 175.857 176.300 0.000 0.000 1.296 10 D CA -0.208 53.792 54.000 0.000 0.000 0.807 10 D CB -0.769 40.031 40.800 0.000 0.000 1.084 10 D HN 0.202 nan 8.370 nan 0.000 0.510 11 N N 1.328 120.028 118.700 0.000 0.000 2.688 11 N HA -0.143 4.597 4.740 0.001 0.000 0.258 11 N C -0.667 174.843 175.510 0.000 0.000 1.016 11 N CA 1.576 54.626 53.050 0.000 0.000 0.747 11 N CB -2.063 36.424 38.487 0.000 0.000 0.895 11 N HN 0.634 nan 8.380 nan 0.000 0.543 12 T N -3.984 110.570 114.554 0.000 0.000 2.887 12 T HA 0.645 4.996 4.350 0.001 0.000 0.288 12 T C 0.190 174.890 174.700 0.000 0.000 1.021 12 T CA -0.913 61.187 62.100 0.000 0.000 1.000 12 T CB 2.508 71.376 68.868 0.000 0.000 1.034 12 T HN -0.037 nan 8.240 nan 0.000 0.467 13 V N 3.465 123.379 119.914 -0.000 0.000 2.406 13 V HA 0.415 4.536 4.120 0.001 0.000 0.272 13 V C 0.250 176.344 176.094 -0.000 0.000 1.043 13 V CA -0.801 61.499 62.300 -0.000 0.000 0.915 13 V CB 0.648 32.471 31.823 -0.000 0.000 0.988 13 V HN 0.900 nan 8.190 nan 0.000 0.466 14 I N 5.061 125.631 120.570 -0.000 0.000 2.525 14 I HA 0.546 4.717 4.170 0.001 0.000 0.301 14 I C -0.751 175.365 176.117 -0.000 0.000 0.992 14 I CA -0.615 60.685 61.300 -0.000 0.000 1.162 14 I CB 1.975 39.975 38.000 0.000 0.000 1.332 14 I HN 0.367 nan 8.210 nan 0.000 0.458 15 V N 8.144 128.058 119.914 -0.001 0.000 2.326 15 V HA 0.374 4.494 4.120 0.001 0.000 0.281 15 V C -2.183 173.911 176.094 -0.001 0.000 1.015 15 V CA -1.376 60.924 62.300 -0.001 0.000 0.823 15 V CB 0.920 32.742 31.823 -0.001 0.000 1.009 15 V HN 0.628 nan 8.190 nan 0.000 0.436 16 P HA 0.473 nan 4.420 nan 0.000 0.280 16 P C -1.006 176.293 177.300 -0.002 0.000 1.244 16 P CA -0.425 62.674 63.100 -0.001 0.000 0.784 16 P CB 0.793 32.493 31.700 -0.001 0.000 0.913 17 K N 2.587 122.986 120.400 -0.002 0.000 2.561 17 K HA 0.557 4.877 4.320 0.001 0.000 0.254 17 K C -1.067 175.532 176.600 -0.003 0.000 0.942 17 K CA -0.963 55.323 56.287 -0.003 0.000 0.818 17 K CB 1.045 33.544 32.500 -0.002 0.000 1.306 17 K HN 0.274 nan 8.250 nan 0.000 0.435 18 L N 0.065 121.286 121.223 -0.004 0.000 2.334 18 L HA 0.648 4.988 4.340 0.001 0.000 0.270 18 L C -2.171 174.697 176.870 -0.004 0.000 1.018 18 L CA -2.260 52.578 54.840 -0.004 0.000 0.811 18 L CB -0.135 41.922 42.059 -0.005 0.000 1.271 18 L HN 0.436 nan 8.230 nan 0.000 0.443 19 P HA 0.179 nan 4.420 nan 0.000 0.266 19 P C -0.266 177.031 177.300 -0.004 0.000 1.193 19 P CA -0.159 62.939 63.100 -0.003 0.000 0.770 19 P CB 0.406 32.105 31.700 -0.003 0.000 0.836 20 A N 2.393 125.210 122.820 -0.004 0.000 2.387 20 A HA 0.237 4.558 4.320 0.001 0.000 0.251 20 A C 0.416 177.996 177.584 -0.006 0.000 1.113 20 A CA 0.179 52.213 52.037 -0.005 0.000 0.794 20 A CB -0.073 18.924 19.000 -0.004 0.000 1.069 20 A HN 0.628 nan 8.150 nan 0.000 0.506 21 N N -0.609 118.087 118.700 -0.007 0.000 2.884 21 N HA 0.170 4.911 4.740 0.001 0.000 0.211 21 N C -0.154 175.350 175.510 -0.009 0.000 1.442 21 N CA -0.196 52.849 53.050 -0.008 0.000 0.757 21 N CB 0.912 39.394 38.487 -0.009 0.000 1.461 21 N HN 0.671 nan 8.380 nan 0.000 0.557 22 E N 0.575 120.770 120.200 -0.008 0.000 1.987 22 E HA 0.002 4.352 4.350 0.001 0.000 0.198 22 E C -0.532 176.061 176.600 -0.013 0.000 0.968 22 E CA 0.860 57.255 56.400 -0.009 0.000 0.867 22 E CB 0.047 29.743 29.700 -0.007 0.000 0.819 22 E HN 0.354 nan 8.360 nan 0.000 0.516 23 D N 0.841 121.233 120.400 -0.013 0.000 2.810 23 D HA -0.133 4.507 4.640 0.001 0.000 0.224 23 D C -2.448 173.836 176.300 -0.027 0.000 1.222 23 D CA 0.434 54.423 54.000 -0.017 0.000 0.698 23 D CB -0.945 39.846 40.800 -0.015 0.000 0.961 23 D HN 0.085 nan 8.370 nan 0.000 0.403 24 P HA 0.324 nan 4.420 nan 0.000 0.280 24 P C 0.028 177.290 177.300 -0.065 0.000 1.272 24 P CA -0.952 62.126 63.100 -0.036 0.000 0.819 24 P CB 0.858 32.548 31.700 -0.017 0.000 1.122 25 V N -2.201 117.652 119.914 -0.103 0.000 3.133 25 V HA 0.415 4.536 4.120 0.001 0.000 0.305 25 V C -0.047 175.937 176.094 -0.184 0.000 1.084 25 V CA -0.234 61.943 62.300 -0.205 0.000 1.089 25 V CB -0.097 31.500 31.823 -0.377 0.000 1.073 25 V HN 0.473 nan 8.190 nan 0.000 0.477 26 E N 1.060 121.109 120.200 -0.252 0.000 2.302 26 E HA 0.412 4.763 4.350 0.001 0.000 0.263 26 E C -1.789 174.711 176.600 -0.167 0.000 0.897 26 E CA -0.417 55.908 56.400 -0.125 0.000 0.809 26 E CB 1.691 31.358 29.700 -0.054 0.000 1.270 26 E HN 0.743 nan 8.360 nan 0.000 0.410 27 Y N 2.659 122.958 120.300 -0.002 0.000 2.336 27 Y HA 0.091 4.642 4.550 0.001 0.000 0.331 27 Y C -1.074 174.840 175.900 0.024 0.000 1.211 27 Y CA -1.630 56.498 58.100 0.047 0.000 1.346 27 Y CB 0.278 38.788 38.460 0.084 0.000 1.271 27 Y HN 0.471 nan 8.280 nan 0.000 0.538 28 P HA -0.302 nan 4.420 nan 0.000 0.215 28 P C 1.136 178.292 177.300 -0.240 0.000 1.157 28 P CA 2.441 65.484 63.100 -0.095 0.000 0.874 28 P CB -0.053 31.649 31.700 0.003 0.000 0.790 29 A N 0.583 123.400 122.820 -0.005 0.000 1.865 29 A HA -0.222 4.098 4.320 0.001 0.000 0.217 29 A C 1.832 179.505 177.584 0.148 0.000 1.191 29 A CA 2.405 54.530 52.037 0.148 0.000 0.623 29 A CB -1.737 17.503 19.000 0.400 0.000 0.826 29 A HN 0.128 nan 8.150 nan 0.000 0.444 30 D N -2.350 118.134 120.400 0.141 0.000 2.403 30 D HA -0.070 4.570 4.640 0.001 0.000 0.227 30 D C 1.244 177.576 176.300 0.053 0.000 0.995 30 D CA 0.945 55.008 54.000 0.104 0.000 0.928 30 D CB -0.197 40.677 40.800 0.124 0.000 0.887 30 D HN 0.721 nan 8.370 nan 0.000 0.529 31 Y N -0.346 119.851 120.300 -0.172 0.000 2.230 31 Y HA 0.018 4.568 4.550 0.001 0.000 0.294 31 Y C 1.272 176.975 175.900 -0.327 0.000 1.120 31 Y CA 0.875 58.780 58.100 -0.325 0.000 1.129 31 Y CB -0.307 37.818 38.460 -0.559 0.000 1.040 31 Y HN -0.148 nan 8.280 nan 0.000 0.519 32 F N 0.867 120.842 119.950 0.041 0.000 2.722 32 F HA 0.051 4.579 4.527 0.001 0.000 0.298 32 F C 2.296 178.052 175.800 -0.073 0.000 1.175 32 F CA 0.831 58.800 58.000 -0.051 0.000 1.462 32 F CB -0.510 38.515 39.000 0.042 0.000 1.111 32 F HN 0.022 nan 8.300 nan 0.000 0.592 33 R N -0.057 120.475 120.500 0.054 0.000 2.193 33 R HA -0.077 4.264 4.340 0.001 0.000 0.213 33 R C 1.612 177.883 176.300 -0.048 0.000 1.055 33 R CA 0.991 57.106 56.100 0.026 0.000 0.995 33 R CB 0.153 30.471 30.300 0.029 0.000 0.893 33 R HN 0.054 nan 8.270 nan 0.000 0.459 34 K N -1.365 118.944 120.400 -0.153 0.000 2.240 34 K HA 0.174 4.494 4.320 0.001 0.000 0.202 34 K C 0.363 176.839 176.600 -0.207 0.000 1.053 34 K CA 0.332 56.508 56.287 -0.184 0.000 0.973 34 K CB 0.607 32.965 32.500 -0.236 0.000 0.924 34 K HN -0.114 nan 8.250 nan 0.000 0.477 35 S N -0.412 115.088 115.700 -0.334 0.000 2.536 35 S HA 0.406 4.876 4.470 0.001 0.000 0.298 35 S C 0.071 174.619 174.600 -0.087 0.000 1.083 35 S CA -0.610 57.439 58.200 -0.253 0.000 0.995 35 S CB 1.438 64.409 63.200 -0.381 0.000 1.058 35 S HN -0.001 nan 8.310 nan 0.000 0.488 36 K N 1.444 121.839 120.400 -0.010 0.000 2.361 36 K HA 0.251 4.572 4.320 0.001 0.000 0.194 36 K C 0.393 177.042 176.600 0.081 0.000 1.032 36 K CA 0.294 56.622 56.287 0.069 0.000 1.048 36 K CB 0.271 32.784 32.500 0.021 0.000 0.842 36 K HN 0.786 nan 8.250 nan 0.000 0.526 37 E N 0.200 120.424 120.200 0.040 0.000 2.320 37 E HA 0.306 4.656 4.350 0.001 0.000 0.264 37 E C -0.707 175.905 176.600 0.019 0.000 0.923 37 E CA -1.129 55.275 56.400 0.008 0.000 0.796 37 E CB 1.479 31.153 29.700 -0.043 0.000 1.262 37 E HN 0.101 nan 8.360 nan 0.000 0.428 38 I N -1.990 118.542 120.570 -0.064 0.000 2.359 38 I HA 0.421 4.591 4.170 0.001 0.000 0.284 38 I C -2.635 173.391 176.117 -0.152 0.000 1.018 38 I CA -2.857 58.382 61.300 -0.101 0.000 1.173 38 I CB 1.206 39.044 38.000 -0.270 0.000 1.326 38 I HN 0.163 nan 8.210 nan 0.000 0.462 39 P HA 0.147 nan 4.420 nan 0.000 0.265 39 P C -0.754 176.295 177.300 -0.418 0.000 1.222 39 P CA 0.108 62.974 63.100 -0.391 0.000 0.767 39 P CB 0.639 32.100 31.700 -0.397 0.000 0.801 40 L N 5.352 126.315 121.223 -0.434 0.000 2.283 40 L HA 0.334 4.674 4.340 0.001 0.000 0.281 40 L C -0.639 175.998 176.870 -0.389 0.000 1.033 40 L CA -0.922 53.741 54.840 -0.295 0.000 0.848 40 L CB 0.271 42.231 42.059 -0.164 0.000 1.226 40 L HN 0.348 nan 8.230 nan 0.000 0.429 41 Y N 5.296 125.538 120.300 -0.097 0.000 2.636 41 Y HA 0.227 4.778 4.550 0.001 0.000 0.341 41 Y C 0.320 176.130 175.900 -0.150 0.000 1.169 41 Y CA -0.307 57.724 58.100 -0.115 0.000 1.498 41 Y CB -0.119 38.295 38.460 -0.076 0.000 1.362 41 Y HN 0.415 nan 8.280 nan 0.000 0.494 42 I N 3.223 123.710 120.570 -0.139 0.000 2.294 42 I HA 0.099 4.270 4.170 0.001 0.000 0.295 42 I C 0.764 176.805 176.117 -0.127 0.000 1.098 42 I CA 0.011 61.184 61.300 -0.211 0.000 1.277 42 I CB 0.319 38.010 38.000 -0.514 0.000 1.434 42 I HN 0.533 nan 8.210 nan 0.000 0.498 43 N N 3.119 121.780 118.700 -0.066 0.000 2.006 43 N HA -0.107 4.634 4.740 0.001 0.000 0.196 43 N C 0.659 176.139 175.510 -0.051 0.000 1.070 43 N CA 1.467 54.488 53.050 -0.048 0.000 0.859 43 N CB -0.387 38.068 38.487 -0.054 0.000 1.060 43 N HN 0.640 nan 8.380 nan 0.000 0.424 44 T N -1.163 113.367 114.554 -0.040 0.000 2.832 44 T HA 0.429 4.779 4.350 0.001 0.000 0.296 44 T C 0.141 174.838 174.700 -0.006 0.000 0.968 44 T CA -0.672 61.419 62.100 -0.015 0.000 1.107 44 T CB 0.993 69.866 68.868 0.008 0.000 0.916 44 T HN 0.322 nan 8.240 nan 0.000 0.517 45 T N -0.057 114.497 114.554 -0.001 0.000 3.444 45 T HA 0.510 4.860 4.350 0.001 0.000 0.265 45 T C -0.643 174.076 174.700 0.033 0.000 1.537 45 T CA -1.035 61.073 62.100 0.014 0.000 1.530 45 T CB -0.441 68.421 68.868 -0.009 0.000 0.958 45 T HN 0.560 nan 8.240 nan 0.000 0.684 46 K N 0.900 121.332 120.400 0.053 0.000 2.545 46 K HA 0.668 4.988 4.320 0.001 0.000 0.252 46 K C -0.457 176.194 176.600 0.084 0.000 0.948 46 K CA -0.538 55.785 56.287 0.061 0.000 0.827 46 K CB 1.761 34.299 32.500 0.064 0.000 1.128 46 K HN 0.260 nan 8.250 nan 0.000 0.429 47 S N 2.542 118.279 115.700 0.061 0.000 3.312 47 S HA -0.112 4.359 4.470 0.001 0.000 0.667 47 S C 0.517 175.154 174.600 0.062 0.000 0.777 47 S CA -0.109 58.123 58.200 0.053 0.000 1.365 47 S CB -0.377 62.856 63.200 0.054 0.000 1.146 47 S HN 0.518 nan 8.310 nan 0.000 0.726 48 L N 2.327 123.574 121.223 0.039 0.000 2.307 48 L HA 0.088 4.428 4.340 0.001 0.000 0.211 48 L C 2.465 179.365 176.870 0.050 0.000 1.099 48 L CA 1.803 56.670 54.840 0.045 0.000 0.816 48 L CB -1.746 40.314 42.059 0.002 0.000 0.952 48 L HN 0.795 nan 8.230 nan 0.000 0.455 49 S N 0.047 115.755 115.700 0.013 0.000 2.387 49 S HA -0.145 4.325 4.470 0.001 0.000 0.226 49 S C 1.529 176.093 174.600 -0.059 0.000 1.026 49 S CA 1.153 59.346 58.200 -0.011 0.000 0.972 49 S CB 0.015 63.200 63.200 -0.024 0.000 0.814 49 S HN 0.362 nan 8.310 nan 0.000 0.477 50 D N 1.397 121.746 120.400 -0.084 0.000 2.144 50 D HA -0.014 4.627 4.640 0.001 0.000 0.200 50 D C 1.892 178.003 176.300 -0.314 0.000 0.978 50 D CA 0.757 54.614 54.000 -0.237 0.000 0.833 50 D CB -0.402 40.286 40.800 -0.188 0.000 0.961 50 D HN 0.379 nan 8.370 nan 0.000 0.470 51 L N 0.363 121.572 121.223 -0.024 0.000 2.131 51 L HA -0.108 4.233 4.340 0.001 0.000 0.210 51 L C 2.581 179.446 176.870 -0.008 0.000 1.092 51 L CA 0.786 55.693 54.840 0.111 0.000 0.759 51 L CB -0.204 41.998 42.059 0.239 0.000 0.903 51 L HN -0.032 nan 8.230 nan 0.000 0.435 52 R N 0.149 120.639 120.500 -0.017 0.000 2.091 52 R HA -0.177 4.163 4.340 0.001 0.000 0.238 52 R C 2.162 178.348 176.300 -0.190 0.000 1.136 52 R CA 1.703 57.706 56.100 -0.162 0.000 0.959 52 R CB -0.474 29.798 30.300 -0.047 0.000 0.856 52 R HN 0.423 nan 8.270 nan 0.000 0.437 53 G N -0.854 107.840 108.800 -0.175 0.000 2.421 53 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 53 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 53 G C 0.936 175.794 174.900 -0.071 0.000 1.143 53 G CA 0.271 45.291 45.100 -0.133 0.000 0.784 53 G HN 0.284 nan 8.290 nan 0.000 0.541 54 Y N 1.096 121.307 120.300 -0.149 0.000 2.181 54 Y HA -0.135 4.415 4.550 0.001 0.000 0.288 54 Y C 3.085 178.844 175.900 -0.236 0.000 1.146 54 Y CA 0.927 58.866 58.100 -0.270 0.000 1.164 54 Y CB -0.756 37.344 38.460 -0.600 0.000 0.982 54 Y HN 0.162 nan 8.280 nan 0.000 0.515 55 V N -2.777 117.104 119.914 -0.055 0.000 2.535 55 V HA -0.206 3.914 4.120 0.001 0.000 0.246 55 V C 1.999 178.093 176.094 -0.001 0.000 1.045 55 V CA 1.332 63.596 62.300 -0.060 0.000 1.058 55 V CB -1.423 30.289 31.823 -0.184 0.000 0.689 55 V HN 0.322 nan 8.190 nan 0.000 0.461 56 Y N 1.456 121.677 120.300 -0.132 0.000 2.114 56 Y HA -0.243 4.308 4.550 0.001 0.000 0.284 56 Y C 2.822 178.717 175.900 -0.009 0.000 1.143 56 Y CA 2.550 60.602 58.100 -0.080 0.000 1.135 56 Y CB -0.148 38.255 38.460 -0.095 0.000 0.980 56 Y HN 0.249 nan 8.280 nan 0.000 0.499 57 Q N -0.392 119.449 119.800 0.067 0.000 2.224 57 Q HA -0.047 4.294 4.340 0.001 0.000 0.203 57 Q C 2.375 178.376 176.000 0.001 0.000 0.970 57 Q CA 1.384 57.195 55.803 0.014 0.000 0.865 57 Q CB -0.497 28.294 28.738 0.088 0.000 0.922 57 Q HN 0.636 nan 8.270 nan 0.000 0.445 58 G N -0.013 108.806 108.800 0.032 0.000 2.404 58 G HA2 -0.205 3.756 3.960 0.001 0.000 0.215 58 G HA3 -0.205 3.756 3.960 0.001 0.000 0.215 58 G C 1.244 176.171 174.900 0.046 0.000 1.174 58 G CA 0.456 45.589 45.100 0.056 0.000 0.780 58 G HN 0.270 nan 8.290 nan 0.000 0.537 59 L N 0.099 121.339 121.223 0.029 0.000 2.131 59 L HA 0.030 4.371 4.340 0.001 0.000 0.210 59 L C 1.382 178.235 176.870 -0.027 0.000 1.092 59 L CA 0.654 55.516 54.840 0.036 0.000 0.759 59 L CB -0.142 41.952 42.059 0.058 0.000 0.903 59 L HN 0.067 nan 8.230 nan 0.000 0.435 60 K N 1.315 121.648 120.400 -0.111 0.000 2.146 60 K HA 0.103 4.423 4.320 0.001 0.000 0.220 60 K C -0.158 176.424 176.600 -0.030 0.000 1.227 60 K CA 0.000 56.219 56.287 -0.113 0.000 1.185 60 K CB -0.283 32.097 32.500 -0.200 0.000 1.333 60 K HN 0.111 nan 8.250 nan 0.000 0.242 61 S N 0.090 115.793 115.700 0.005 0.000 3.232 61 S HA -0.086 4.384 4.470 0.001 0.000 0.706 61 S C 0.169 174.783 174.600 0.023 0.000 0.765 61 S CA 0.478 58.692 58.200 0.024 0.000 1.402 61 S CB -0.650 62.566 63.200 0.025 0.000 1.062 61 S HN 1.045 nan 8.310 nan 0.000 0.744 62 G N 2.455 111.273 108.800 0.030 0.000 2.350 62 G HA2 0.331 4.291 3.960 0.001 0.000 0.282 62 G HA3 0.331 4.291 3.960 0.001 0.000 0.282 62 G C -1.531 173.396 174.900 0.045 0.000 1.314 62 G CA -0.308 44.812 45.100 0.033 0.000 0.915 62 G HN 1.150 nan 8.290 nan 0.000 0.499 63 N N 0.329 119.059 118.700 0.051 0.000 2.817 63 N HA 0.376 5.117 4.740 0.001 0.000 0.234 63 N C -0.227 175.346 175.510 0.105 0.000 1.066 63 N CA -0.317 52.774 53.050 0.069 0.000 0.926 63 N CB 1.648 40.162 38.487 0.044 0.000 1.176 63 N HN 0.821 nan 8.380 nan 0.000 0.506 64 V N 1.722 121.728 119.914 0.154 0.000 2.572 64 V HA 0.122 4.243 4.120 0.001 0.000 0.291 64 V C 0.543 176.768 176.094 0.217 0.000 1.039 64 V CA -0.271 62.147 62.300 0.197 0.000 1.055 64 V CB 0.797 32.756 31.823 0.227 0.000 0.969 64 V HN 0.775 nan 8.190 nan 0.000 0.482 65 S N 5.187 120.995 115.700 0.181 0.000 2.533 65 S HA 0.082 4.553 4.470 0.001 0.000 0.282 65 S C 0.895 175.510 174.600 0.025 0.000 1.304 65 S CA -0.040 58.204 58.200 0.073 0.000 1.063 65 S CB 0.646 63.787 63.200 -0.097 0.000 0.881 65 S HN 0.842 nan 8.310 nan 0.000 0.493 66 I N 6.277 126.825 120.570 -0.037 0.000 2.394 66 I HA -0.048 4.122 4.170 0.001 0.000 0.251 66 I C 1.692 177.696 176.117 -0.188 0.000 1.136 66 I CA 1.329 62.473 61.300 -0.260 0.000 1.425 66 I CB -0.302 37.573 38.000 -0.209 0.000 1.079 66 I HN 0.852 nan 8.210 nan 0.000 0.425 67 I N -0.231 120.267 120.570 -0.120 0.000 2.226 67 I HA -0.352 3.819 4.170 0.001 0.000 0.245 67 I C 2.378 178.460 176.117 -0.058 0.000 1.100 67 I CA 1.621 62.856 61.300 -0.109 0.000 1.374 67 I CB -0.662 37.248 38.000 -0.149 0.000 1.057 67 I HN 0.332 nan 8.210 nan 0.000 0.413 68 H N -0.013 119.015 119.070 -0.070 0.000 2.267 68 H HA -0.187 4.369 4.556 0.001 0.000 0.297 68 H C 2.380 177.706 175.328 -0.002 0.000 1.080 68 H CA 2.095 58.124 56.048 -0.030 0.000 1.278 68 H CB -0.047 29.697 29.762 -0.031 0.000 1.365 68 H HN 0.265 nan 8.280 nan 0.000 0.489 69 V N -0.730 119.219 119.914 0.059 0.000 2.490 69 V HA -0.231 3.889 4.120 0.001 0.000 0.250 69 V C 1.599 177.726 176.094 0.055 0.000 1.061 69 V CA 2.037 64.337 62.300 -0.000 0.000 1.064 69 V CB -0.538 31.117 31.823 -0.279 0.000 0.670 69 V HN 0.441 nan 8.190 nan 0.000 0.461 70 N N 0.864 119.561 118.700 -0.006 0.000 2.084 70 N HA -0.152 4.589 4.740 0.001 0.000 0.190 70 N C 2.097 177.628 175.510 0.037 0.000 1.030 70 N CA 1.831 54.891 53.050 0.017 0.000 0.849 70 N CB -0.229 38.250 38.487 -0.012 0.000 1.012 70 N HN 0.518 nan 8.380 nan 0.000 0.423 71 S N 0.372 116.107 115.700 0.059 0.000 2.382 71 S HA -0.158 4.313 4.470 0.001 0.000 0.228 71 S C 1.708 176.378 174.600 0.116 0.000 1.027 71 S CA 0.834 59.081 58.200 0.079 0.000 0.991 71 S CB -0.357 62.909 63.200 0.109 0.000 0.823 71 S HN 0.437 nan 8.310 nan 0.000 0.469 72 Y N 1.959 122.280 120.300 0.034 0.000 2.114 72 Y HA -0.103 4.448 4.550 0.001 0.000 0.284 72 Y C 1.960 177.857 175.900 -0.005 0.000 1.143 72 Y CA 1.436 59.541 58.100 0.009 0.000 1.135 72 Y CB -0.434 38.020 38.460 -0.011 0.000 0.980 72 Y HN 0.109 nan 8.280 nan 0.000 0.499 73 L N -0.715 120.443 121.223 -0.107 0.000 2.042 73 L HA -0.282 4.058 4.340 0.001 0.000 0.210 73 L C 2.387 179.190 176.870 -0.112 0.000 1.076 73 L CA 1.970 56.710 54.840 -0.167 0.000 0.749 73 L CB -0.796 41.275 42.059 0.020 0.000 0.893 73 L HN 0.403 nan 8.230 nan 0.000 0.432 74 Y N 0.301 120.461 120.300 -0.234 0.000 2.224 74 Y HA -0.189 4.362 4.550 0.001 0.000 0.289 74 Y C 2.254 177.957 175.900 -0.329 0.000 1.146 74 Y CA 1.547 59.364 58.100 -0.472 0.000 1.182 74 Y CB -0.270 37.836 38.460 -0.589 0.000 0.983 74 Y HN 0.089 nan 8.280 nan 0.000 0.524 75 G N -0.556 108.072 108.800 -0.288 0.000 2.394 75 G HA2 -0.169 3.791 3.960 0.001 0.000 0.215 75 G HA3 -0.169 3.791 3.960 0.001 0.000 0.215 75 G C 1.715 176.415 174.900 -0.334 0.000 1.165 75 G CA 0.647 45.566 45.100 -0.301 0.000 0.784 75 G HN 0.532 nan 8.290 nan 0.000 0.535 76 A N 0.283 122.823 122.820 -0.467 0.000 1.970 76 A HA 0.305 4.626 4.320 0.001 0.000 0.216 76 A C 2.039 179.493 177.584 -0.216 0.000 1.170 76 A CA 0.618 52.403 52.037 -0.420 0.000 0.645 76 A CB -0.178 18.364 19.000 -0.764 0.000 0.816 76 A HN 0.318 nan 8.150 nan 0.000 0.447 77 L N -1.057 120.071 121.223 -0.158 0.000 2.685 77 L HA 0.201 4.542 4.340 0.001 0.000 0.233 77 L C 1.393 178.266 176.870 0.004 0.000 1.173 77 L CA 0.052 54.865 54.840 -0.046 0.000 0.961 77 L CB -0.032 42.007 42.059 -0.033 0.000 1.217 77 L HN 0.185 nan 8.230 nan 0.000 0.478 78 K N 1.448 121.794 120.400 -0.090 0.000 2.630 78 K HA -0.037 4.283 4.320 0.001 0.000 0.204 78 K C 0.184 176.706 176.600 -0.131 0.000 1.024 78 K CA -0.127 56.066 56.287 -0.157 0.000 1.157 78 K CB -0.101 32.179 32.500 -0.367 0.000 0.899 78 K HN 0.348 nan 8.250 nan 0.000 0.501 79 D N 0.810 121.137 120.400 -0.121 0.000 2.382 79 D HA -0.113 4.527 4.640 0.001 0.000 0.259 79 D C 0.214 176.417 176.300 -0.162 0.000 1.224 79 D CA 0.104 54.045 54.000 -0.098 0.000 0.894 79 D CB 0.847 41.631 40.800 -0.027 0.000 1.127 79 D HN 0.151 nan 8.370 nan 0.000 0.487 80 I N 2.555 123.065 120.570 -0.100 0.000 3.525 80 I HA 0.023 4.194 4.170 0.001 0.000 0.311 80 I C 0.685 176.768 176.117 -0.056 0.000 1.329 80 I CA -0.422 60.823 61.300 -0.092 0.000 1.382 80 I CB -0.475 37.493 38.000 -0.052 0.000 1.328 80 I HN 0.189 nan 8.210 nan 0.000 0.493 81 R N 1.231 121.695 120.500 -0.059 0.000 2.531 81 R HA 0.661 5.002 4.340 0.001 0.000 0.260 81 R C 0.140 176.397 176.300 -0.073 0.000 1.144 81 R CA 0.055 56.164 56.100 0.014 0.000 1.171 81 R CB 0.528 30.951 30.300 0.204 0.000 1.199 81 R HN 0.407 nan 8.270 nan 0.000 0.594 82 G N 1.615 110.279 108.800 -0.228 0.000 2.860 82 G HA2 -0.183 3.777 3.960 0.001 0.000 0.547 82 G HA3 -0.183 3.777 3.960 0.001 0.000 0.547 82 G C -0.932 173.610 174.900 -0.597 0.000 1.103 82 G CA -0.651 43.843 45.100 -1.009 0.000 1.126 82 G HN 0.522 nan 8.290 nan 0.000 0.490 83 K N 3.409 123.687 120.400 -0.203 0.000 2.310 83 K HA 0.514 4.835 4.320 0.001 0.000 0.290 83 K C 0.611 177.405 176.600 0.324 0.000 1.077 83 K CA -0.993 55.340 56.287 0.076 0.000 0.922 83 K CB 1.777 34.320 32.500 0.071 0.000 1.057 83 K HN 0.289 nan 8.250 nan 0.000 0.479 84 L N 5.089 126.507 121.223 0.325 0.000 2.534 84 L HA -0.048 4.293 4.340 0.001 0.000 0.271 84 L C 0.228 177.180 176.870 0.137 0.000 1.178 84 L CA 0.706 55.732 54.840 0.310 0.000 0.907 84 L CB 0.277 42.498 42.059 0.269 0.000 1.164 84 L HN 0.784 nan 8.230 nan 0.000 0.482 85 D N 3.812 124.237 120.400 0.041 0.000 2.084 85 D HA -0.187 4.453 4.640 0.001 0.000 0.194 85 D C 1.223 177.513 176.300 -0.017 0.000 0.990 85 D CA 1.782 55.774 54.000 -0.013 0.000 0.826 85 D CB 0.266 41.006 40.800 -0.100 0.000 0.971 85 D HN 0.702 nan 8.370 nan 0.000 0.453 86 K N -1.987 118.389 120.400 -0.039 0.000 2.720 86 K HA 0.292 4.612 4.320 0.001 0.000 0.231 86 K C -0.590 176.014 176.600 0.006 0.000 1.638 86 K CA -0.300 55.974 56.287 -0.022 0.000 0.935 86 K CB 0.746 33.218 32.500 -0.047 0.000 1.982 86 K HN -0.162 nan 8.250 nan 0.000 0.400 87 D N -1.149 119.249 120.400 -0.003 0.000 2.837 87 D HA 0.303 4.944 4.640 0.001 0.000 0.220 87 D C -2.127 174.237 176.300 0.107 0.000 1.236 87 D CA -0.224 53.810 54.000 0.056 0.000 0.838 87 D CB 2.053 42.877 40.800 0.040 0.000 1.647 87 D HN 0.220 nan 8.370 nan 0.000 0.486 88 W N 2.141 123.411 121.300 -0.051 0.000 2.687 88 W HA 0.569 5.230 4.660 0.001 0.000 0.328 88 W C -1.288 175.193 176.519 -0.063 0.000 1.012 88 W CA -0.782 56.518 57.345 -0.074 0.000 1.262 88 W CB 1.228 30.637 29.460 -0.085 0.000 1.331 88 W HN 0.150 nan 8.180 nan 0.000 0.433 89 S N 3.704 119.587 115.700 0.304 0.000 2.546 89 S HA 0.732 5.202 4.470 0.001 0.000 0.272 89 S C -1.476 173.157 174.600 0.054 0.000 1.140 89 S CA -0.265 57.983 58.200 0.081 0.000 0.920 89 S CB 1.696 64.927 63.200 0.051 0.000 1.083 89 S HN 0.331 nan 8.310 nan 0.000 0.476 90 S N 2.689 118.376 115.700 -0.021 0.000 2.546 90 S HA 0.622 5.093 4.470 0.001 0.000 0.272 90 S C -0.578 174.042 174.600 0.032 0.000 1.140 90 S CA -0.466 57.718 58.200 -0.027 0.000 0.920 90 S CB 0.128 63.319 63.200 -0.016 0.000 1.083 90 S HN 0.919 nan 8.310 nan 0.000 0.476 91 F N 2.948 122.878 119.950 -0.033 0.000 3.105 91 F HA -0.265 4.262 4.527 0.001 0.000 0.280 91 F C 1.655 177.373 175.800 -0.137 0.000 0.894 91 F CA 1.517 59.456 58.000 -0.101 0.000 0.992 91 F CB -1.345 37.482 39.000 -0.289 0.000 1.047 91 F HN 1.184 nan 8.300 nan 0.000 0.607 92 G N -0.894 107.923 108.800 0.028 0.000 2.258 92 G HA2 -0.329 3.632 3.960 0.001 0.000 0.233 92 G HA3 -0.329 3.632 3.960 0.001 0.000 0.233 92 G C 0.133 175.023 174.900 -0.017 0.000 1.006 92 G CA -0.150 44.960 45.100 0.016 0.000 0.620 92 G HN 0.317 nan 8.290 nan 0.000 0.511 93 I N 2.685 123.218 120.570 -0.061 0.000 2.452 93 I HA 0.281 4.451 4.170 0.001 0.000 0.287 93 I C 0.207 176.300 176.117 -0.041 0.000 1.079 93 I CA -0.609 60.656 61.300 -0.059 0.000 1.387 93 I CB 0.729 38.670 38.000 -0.099 0.000 1.404 93 I HN 0.066 nan 8.210 nan 0.000 0.522 94 N N 6.857 125.535 118.700 -0.036 0.000 2.514 94 N HA 0.356 5.096 4.740 0.001 0.000 0.277 94 N C 0.740 176.205 175.510 -0.075 0.000 1.126 94 N CA -0.129 52.898 53.050 -0.039 0.000 0.978 94 N CB 1.527 40.007 38.487 -0.012 0.000 1.106 94 N HN 0.535 nan 8.380 nan 0.000 0.461 95 I N -1.558 118.941 120.570 -0.118 0.000 4.338 95 I HA 0.429 4.599 4.170 0.001 0.000 0.315 95 I C 0.946 177.041 176.117 -0.038 0.000 1.262 95 I CA -0.218 60.979 61.300 -0.172 0.000 1.298 95 I CB 0.509 38.210 38.000 -0.498 0.000 1.257 95 I HN 0.332 nan 8.210 nan 0.000 0.444 96 G N 1.366 110.200 108.800 0.057 0.000 2.696 96 G HA2 0.672 4.633 3.960 0.001 0.000 0.295 96 G HA3 0.672 4.633 3.960 0.001 0.000 0.295 96 G C -1.472 173.501 174.900 0.121 0.000 1.398 96 G CA -0.459 44.725 45.100 0.140 0.000 0.920 96 G HN -0.045 nan 8.290 nan 0.000 0.492 97 K N 0.083 120.544 120.400 0.101 0.000 2.372 97 K HA 0.749 5.069 4.320 0.001 0.000 0.251 97 K C 1.214 177.857 176.600 0.072 0.000 1.055 97 K CA -0.176 56.156 56.287 0.074 0.000 0.879 97 K CB 2.158 34.689 32.500 0.052 0.000 1.384 97 K HN 0.742 nan 8.250 nan 0.000 0.465 98 A N 0.626 123.477 122.820 0.051 0.000 2.623 98 A HA -0.285 4.035 4.320 0.001 0.000 0.260 98 A C 1.296 178.913 177.584 0.055 0.000 1.768 98 A CA 2.470 54.533 52.037 0.043 0.000 1.052 98 A CB -1.780 17.241 19.000 0.034 0.000 0.464 98 A HN 0.865 nan 8.150 nan 0.000 0.414 99 G N -0.626 108.206 108.800 0.053 0.000 3.959 99 G HA2 0.443 4.404 3.960 0.001 0.000 0.298 99 G HA3 0.443 4.404 3.960 0.001 0.000 0.298 99 G C -0.669 174.273 174.900 0.070 0.000 1.211 99 G CA 0.400 45.536 45.100 0.060 0.000 1.001 99 G HN 0.515 nan 8.290 nan 0.000 0.561 100 D N 0.157 120.610 120.400 0.087 0.000 2.443 100 D HA 0.178 4.819 4.640 0.001 0.000 0.239 100 D C 0.555 176.918 176.300 0.105 0.000 1.136 100 D CA 0.669 54.724 54.000 0.092 0.000 0.879 100 D CB 1.536 42.400 40.800 0.106 0.000 1.195 100 D HN -0.006 nan 8.370 nan 0.000 0.443 101 T N 2.119 116.719 114.554 0.076 0.000 3.383 101 T HA 0.365 4.715 4.350 0.001 0.000 0.324 101 T C 0.194 174.930 174.700 0.060 0.000 1.822 101 T CA -0.722 61.413 62.100 0.058 0.000 1.424 101 T CB -1.096 67.791 68.868 0.031 0.000 1.093 101 T HN 0.313 nan 8.240 nan 0.000 0.748 102 I N 0.404 121.043 120.570 0.115 0.000 2.474 102 I HA 0.761 4.932 4.170 0.001 0.000 0.287 102 I C 0.975 177.170 176.117 0.129 0.000 1.048 102 I CA -0.994 60.381 61.300 0.125 0.000 1.383 102 I CB 0.761 38.866 38.000 0.176 0.000 1.412 102 I HN 0.310 nan 8.210 nan 0.000 0.531 103 G N 3.986 112.791 108.800 0.007 0.000 2.509 103 G HA2 0.350 4.311 3.960 0.001 0.000 0.269 103 G HA3 0.350 4.311 3.960 0.001 0.000 0.269 103 G C 0.407 175.077 174.900 -0.382 0.000 1.416 103 G CA -0.741 44.238 45.100 -0.202 0.000 1.052 103 G HN 0.870 nan 8.290 nan 0.000 0.542 104 I N -1.856 118.208 120.570 -0.843 0.000 3.427 104 I HA 0.289 4.459 4.170 0.001 0.000 0.288 104 I C 0.772 176.445 176.117 -0.741 0.000 1.249 104 I CA 0.140 60.766 61.300 -1.123 0.000 1.421 104 I CB 0.151 37.187 38.000 -1.607 0.000 1.086 104 I HN 0.307 nan 8.210 nan 0.000 0.448 105 F N 0.557 120.393 119.950 -0.190 0.000 2.684 105 F HA 0.216 4.744 4.527 0.001 0.000 0.298 105 F C 0.657 176.433 175.800 -0.040 0.000 1.120 105 F CA -0.427 57.541 58.000 -0.053 0.000 1.332 105 F CB 0.042 39.086 39.000 0.073 0.000 0.986 105 F HN -0.045 nan 8.300 nan 0.000 0.524 106 D N 2.647 123.066 120.400 0.032 0.000 2.826 106 D HA 0.106 4.747 4.640 0.001 0.000 0.247 106 D C 0.303 176.584 176.300 -0.031 0.000 1.238 106 D CA 0.659 54.661 54.000 0.003 0.000 0.894 106 D CB -0.083 40.703 40.800 -0.023 0.000 1.100 106 D HN 0.310 nan 8.370 nan 0.000 0.453 107 L N -2.211 119.011 121.223 -0.001 0.000 2.250 107 L HA 0.516 4.857 4.340 0.001 0.000 0.252 107 L C 0.412 177.264 176.870 -0.029 0.000 1.054 107 L CA -1.509 53.308 54.840 -0.037 0.000 0.856 107 L CB 0.531 42.532 42.059 -0.098 0.000 1.443 107 L HN -0.353 nan 8.230 nan 0.000 0.427 108 V N 0.375 120.239 119.914 -0.083 0.000 2.720 108 V HA 0.037 4.157 4.120 0.001 0.000 0.307 108 V C 0.611 176.624 176.094 -0.134 0.000 1.071 108 V CA 0.330 62.566 62.300 -0.107 0.000 1.199 108 V CB 0.600 32.335 31.823 -0.145 0.000 0.900 108 V HN 0.760 nan 8.190 nan 0.000 0.494 109 S N 4.737 120.350 115.700 -0.146 0.000 2.501 109 S HA 0.857 5.327 4.470 0.001 0.000 0.301 109 S C -0.865 173.589 174.600 -0.244 0.000 1.096 109 S CA -0.710 57.344 58.200 -0.242 0.000 1.063 109 S CB 0.693 63.723 63.200 -0.285 0.000 1.042 109 S HN 0.602 nan 8.310 nan 0.000 0.494 110 L N 3.594 124.637 121.223 -0.300 0.000 2.526 110 L HA 0.474 4.815 4.340 0.001 0.000 0.263 110 L C -0.574 176.256 176.870 -0.066 0.000 0.943 110 L CA -0.931 53.794 54.840 -0.192 0.000 0.859 110 L CB 2.227 44.140 42.059 -0.244 0.000 1.313 110 L HN 0.547 nan 8.230 nan 0.000 0.406 111 K N 1.687 122.075 120.400 -0.019 0.000 2.219 111 K HA 0.722 5.043 4.320 0.001 0.000 0.258 111 K C -0.245 176.405 176.600 0.085 0.000 1.008 111 K CA -0.220 56.067 56.287 -0.001 0.000 0.928 111 K CB 1.232 33.716 32.500 -0.026 0.000 0.983 111 K HN 0.669 nan 8.250 nan 0.000 0.484 112 A N 1.902 124.742 122.820 0.032 0.000 2.594 112 A HA 0.580 4.901 4.320 0.001 0.000 0.295 112 A C -0.702 176.854 177.584 -0.047 0.000 1.071 112 A CA -0.823 51.209 52.037 -0.009 0.000 0.685 112 A CB 0.622 19.615 19.000 -0.013 0.000 1.285 112 A HN 0.735 nan 8.150 nan 0.000 0.405 113 L N -0.086 121.095 121.223 -0.071 0.000 5.860 113 L HA -0.261 4.079 4.340 0.001 0.000 0.263 113 L C -0.129 176.709 176.870 -0.052 0.000 1.188 113 L CA 1.372 56.171 54.840 -0.068 0.000 1.395 113 L CB -0.024 41.989 42.059 -0.078 0.000 2.166 113 L HN 0.927 nan 8.230 nan 0.000 0.889 114 D N -0.647 119.721 120.400 -0.053 0.000 3.244 114 D HA 0.246 4.887 4.640 0.001 0.000 0.292 114 D C -0.177 176.094 176.300 -0.049 0.000 1.652 114 D CA 0.675 54.648 54.000 -0.044 0.000 0.803 114 D CB 0.632 41.413 40.800 -0.033 0.000 1.390 114 D HN 0.655 nan 8.370 nan 0.000 0.528 115 G N 0.677 109.439 108.800 -0.064 0.000 2.437 115 G HA2 0.571 4.531 3.960 0.001 0.000 0.315 115 G HA3 0.571 4.531 3.960 0.001 0.000 0.315 115 G C -0.027 174.809 174.900 -0.106 0.000 1.210 115 G CA -0.358 44.698 45.100 -0.073 0.000 0.943 115 G HN -0.030 nan 8.290 nan 0.000 0.471 116 V N 2.515 122.366 119.914 -0.104 0.000 2.960 116 V HA 0.515 4.636 4.120 0.001 0.000 0.315 116 V C 0.950 176.955 176.094 -0.149 0.000 1.087 116 V CA -0.957 61.249 62.300 -0.157 0.000 0.982 116 V CB 1.596 33.357 31.823 -0.103 0.000 1.039 116 V HN 0.636 nan 8.190 nan 0.000 0.437 117 L N 1.399 122.493 121.223 -0.215 0.000 2.035 117 L HA 0.169 4.509 4.340 0.001 0.000 0.207 117 L C -0.522 176.294 176.870 -0.090 0.000 1.173 117 L CA 0.668 55.423 54.840 -0.141 0.000 0.852 117 L CB -1.527 40.457 42.059 -0.126 0.000 0.946 117 L HN 0.494 nan 8.230 nan 0.000 0.483 118 P HA -0.002 nan 4.420 nan 0.000 0.220 118 P C -0.963 176.383 177.300 0.076 0.000 1.152 118 P CA 0.818 63.916 63.100 -0.003 0.000 0.812 118 P CB 0.142 31.881 31.700 0.065 0.000 0.792 119 D N -1.589 118.868 120.400 0.094 0.000 3.453 119 D HA 0.024 4.664 4.640 0.001 0.000 0.216 119 D C 0.661 177.092 176.300 0.219 0.000 1.223 119 D CA 0.979 55.060 54.000 0.135 0.000 0.689 119 D CB -1.226 39.620 40.800 0.077 0.000 0.449 119 D HN 0.400 nan 8.370 nan 0.000 0.193 120 G N -0.025 108.930 108.800 0.258 0.000 2.554 120 G HA2 -0.235 3.726 3.960 0.001 0.000 0.253 120 G HA3 -0.235 3.726 3.960 0.001 0.000 0.253 120 G C -0.220 174.758 174.900 0.129 0.000 1.172 120 G CA -0.135 45.070 45.100 0.176 0.000 0.950 120 G HN 0.962 nan 8.290 nan 0.000 0.557 121 V N 1.904 121.832 119.914 0.023 0.000 2.408 121 V HA 0.556 4.676 4.120 0.001 0.000 0.267 121 V C 1.295 177.306 176.094 -0.140 0.000 1.047 121 V CA 0.810 63.053 62.300 -0.094 0.000 0.937 121 V CB 0.584 32.373 31.823 -0.056 0.000 0.999 121 V HN 1.052 nan 8.190 nan 0.000 0.472 122 S N 3.241 118.712 115.700 -0.382 0.000 2.106 122 S HA 0.054 4.524 4.470 0.001 0.000 0.185 122 S C 0.348 174.866 174.600 -0.136 0.000 1.399 122 S CA 0.011 58.031 58.200 -0.300 0.000 1.494 122 S CB 0.210 63.042 63.200 -0.613 0.000 0.576 122 S HN 0.826 nan 8.310 nan 0.000 0.391 123 D N 0.886 121.223 120.400 -0.105 0.000 2.313 123 D HA 0.453 5.094 4.640 0.001 0.000 0.239 123 D C 0.128 176.384 176.300 -0.074 0.000 1.142 123 D CA 0.029 53.997 54.000 -0.053 0.000 0.847 123 D CB 1.484 42.283 40.800 -0.002 0.000 1.082 123 D HN 0.525 nan 8.370 nan 0.000 0.480 124 A N 2.681 125.463 122.820 -0.063 0.000 2.264 124 A HA -0.107 4.213 4.320 0.001 0.000 0.207 124 A C 2.115 179.666 177.584 -0.056 0.000 1.196 124 A CA 0.629 52.628 52.037 -0.064 0.000 0.778 124 A CB -0.187 18.784 19.000 -0.047 0.000 0.779 124 A HN 0.491 nan 8.150 nan 0.000 0.483 125 S N 0.083 115.755 115.700 -0.047 0.000 2.368 125 S HA -0.173 4.298 4.470 0.001 0.000 0.226 125 S C 1.260 175.811 174.600 -0.082 0.000 1.044 125 S CA 0.888 59.064 58.200 -0.041 0.000 1.062 125 S CB -0.317 62.881 63.200 -0.004 0.000 0.931 125 S HN 0.582 nan 8.310 nan 0.000 0.440 126 R N 2.251 122.668 120.500 -0.138 0.000 2.401 126 R HA 0.164 4.505 4.340 0.001 0.000 0.299 126 R C 0.645 176.877 176.300 -0.113 0.000 1.064 126 R CA 0.140 56.119 56.100 -0.201 0.000 1.000 126 R CB 0.447 30.547 30.300 -0.335 0.000 0.973 126 R HN 0.454 nan 8.270 nan 0.000 0.438 127 T N 0.678 115.185 114.554 -0.077 0.000 2.885 127 T HA 0.032 4.383 4.350 0.001 0.000 0.356 127 T C 1.558 176.249 174.700 -0.015 0.000 1.137 127 T CA -0.057 62.025 62.100 -0.031 0.000 1.014 127 T CB 0.567 69.431 68.868 -0.006 0.000 1.410 127 T HN 0.551 nan 8.240 nan 0.000 0.532 128 S N 0.625 116.332 115.700 0.013 0.000 2.455 128 S HA 0.152 4.622 4.470 0.001 0.000 0.199 128 S C 1.661 176.300 174.600 0.064 0.000 1.169 128 S CA 1.188 59.407 58.200 0.031 0.000 1.503 128 S CB -1.191 62.031 63.200 0.037 0.000 0.960 128 S HN 1.407 nan 8.310 nan 0.000 0.385 129 A N 0.990 123.881 122.820 0.117 0.000 2.681 129 A HA -0.295 4.025 4.320 0.001 0.000 0.311 129 A C 0.937 178.608 177.584 0.145 0.000 1.522 129 A CA 1.585 53.764 52.037 0.237 0.000 0.910 129 A CB -1.841 17.389 19.000 0.384 0.000 0.965 129 A HN 0.629 nan 8.150 nan 0.000 0.468 130 D N -0.452 119.988 120.400 0.067 0.000 2.162 130 D HA -0.015 4.626 4.640 0.001 0.000 0.252 130 D C 1.484 177.804 176.300 0.033 0.000 1.095 130 D CA 0.937 54.950 54.000 0.023 0.000 0.928 130 D CB -0.191 40.646 40.800 0.062 0.000 0.989 130 D HN 0.294 nan 8.370 nan 0.000 0.401 131 D N -0.794 119.653 120.400 0.077 0.000 2.280 131 D HA -0.177 4.463 4.640 0.001 0.000 0.206 131 D C 1.587 178.047 176.300 0.267 0.000 0.988 131 D CA 1.035 55.117 54.000 0.137 0.000 0.886 131 D CB 0.114 40.993 40.800 0.133 0.000 0.914 131 D HN 0.055 nan 8.370 nan 0.000 0.473 132 K N -0.361 120.176 120.400 0.228 0.000 2.097 132 K HA -0.090 4.230 4.320 0.001 0.000 0.205 132 K C 1.879 178.744 176.600 0.440 0.000 1.050 132 K CA 1.382 57.852 56.287 0.304 0.000 0.938 132 K CB -0.475 32.206 32.500 0.302 0.000 0.718 132 K HN 0.597 nan 8.250 nan 0.000 0.442 133 W N -1.947 119.481 121.300 0.213 0.000 3.184 133 W HA 0.190 4.851 4.660 0.001 0.000 0.182 133 W C 1.109 177.757 176.519 0.215 0.000 0.992 133 W CA -0.404 57.067 57.345 0.210 0.000 1.342 133 W CB -0.623 28.908 29.460 0.118 0.000 0.673 133 W HN -0.218 nan 8.180 nan 0.000 0.830 134 L N 2.833 123.633 121.223 -0.705 0.000 2.046 134 L HA -0.052 4.289 4.340 0.001 0.000 0.208 134 L C -0.532 176.298 176.870 -0.066 0.000 1.077 134 L CA 2.265 56.725 54.840 -0.632 0.000 0.747 134 L CB -1.984 39.600 42.059 -0.793 0.000 0.896 134 L HN -0.180 nan 8.230 nan 0.000 0.432 135 P HA -0.174 nan 4.420 nan 0.000 0.217 135 P C 2.066 179.264 177.300 -0.171 0.000 1.150 135 P CA 1.098 64.130 63.100 -0.114 0.000 0.832 135 P CB 0.002 31.441 31.700 -0.435 0.000 0.787 136 L N -2.199 119.016 121.223 -0.012 0.000 2.042 136 L HA -0.232 4.108 4.340 0.001 0.000 0.210 136 L C 2.469 179.502 176.870 0.272 0.000 1.076 136 L CA 1.671 56.653 54.840 0.236 0.000 0.749 136 L CB -0.652 41.712 42.059 0.508 0.000 0.893 136 L HN -0.073 nan 8.230 nan 0.000 0.432 137 Y N 0.145 120.532 120.300 0.146 0.000 2.133 137 Y HA -0.245 4.305 4.550 0.001 0.000 0.287 137 Y C 2.287 178.270 175.900 0.139 0.000 1.134 137 Y CA 1.792 59.976 58.100 0.141 0.000 1.133 137 Y CB -0.336 38.204 38.460 0.132 0.000 0.987 137 Y HN 0.078 nan 8.280 nan 0.000 0.502 138 L N -0.698 120.645 121.223 0.200 0.000 2.079 138 L HA -0.263 4.077 4.340 0.001 0.000 0.210 138 L C 2.352 179.414 176.870 0.320 0.000 1.081 138 L CA 1.333 56.316 54.840 0.238 0.000 0.752 138 L CB -0.781 41.387 42.059 0.181 0.000 0.896 138 L HN 0.261 nan 8.230 nan 0.000 0.433 139 L N -0.475 120.860 121.223 0.186 0.000 2.156 139 L HA -0.041 4.299 4.340 0.001 0.000 0.208 139 L C 2.637 179.651 176.870 0.240 0.000 1.095 139 L CA 1.039 55.983 54.840 0.175 0.000 0.770 139 L CB -0.941 41.146 42.059 0.047 0.000 0.914 139 L HN 0.280 nan 8.230 nan 0.000 0.439 140 G N -0.048 108.852 108.800 0.166 0.000 2.471 140 G HA2 -0.137 3.824 3.960 0.001 0.000 0.219 140 G HA3 -0.137 3.824 3.960 0.001 0.000 0.219 140 G C 1.591 176.503 174.900 0.020 0.000 1.125 140 G CA 0.235 45.408 45.100 0.122 0.000 0.775 140 G HN 0.238 nan 8.290 nan 0.000 0.548 141 L N -0.998 120.189 121.223 -0.060 0.000 2.313 141 L HA 0.063 4.403 4.340 0.001 0.000 0.214 141 L C 2.395 179.324 176.870 0.100 0.000 1.119 141 L CA 0.466 55.126 54.840 -0.300 0.000 0.809 141 L CB -0.307 41.363 42.059 -0.648 0.000 0.933 141 L HN 0.357 nan 8.230 nan 0.000 0.449 142 Y N 1.065 121.522 120.300 0.263 0.000 2.242 142 Y HA -0.313 4.237 4.550 0.001 0.000 0.291 142 Y C 2.826 178.866 175.900 0.233 0.000 1.137 142 Y CA 1.439 59.754 58.100 0.359 0.000 1.181 142 Y CB 0.089 38.804 38.460 0.425 0.000 0.989 142 Y HN 0.042 nan 8.280 nan 0.000 0.527 143 R N 0.180 120.707 120.500 0.046 0.000 2.066 143 R HA -0.122 4.218 4.340 0.001 0.000 0.232 143 R C 1.847 178.156 176.300 0.014 0.000 1.131 143 R CA 2.110 58.189 56.100 -0.035 0.000 0.955 143 R CB -0.969 29.376 30.300 0.076 0.000 0.851 143 R HN 0.288 nan 8.270 nan 0.000 0.432 144 V N 0.369 120.327 119.914 0.072 0.000 2.427 144 V HA -0.052 4.069 4.120 0.001 0.000 0.248 144 V C 2.289 178.547 176.094 0.273 0.000 1.051 144 V CA 1.902 64.295 62.300 0.155 0.000 1.048 144 V CB -0.890 30.988 31.823 0.092 0.000 0.666 144 V HN 0.668 nan 8.190 nan 0.000 0.456 145 G N -0.333 108.659 108.800 0.319 0.000 2.443 145 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 145 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 145 G C 1.686 176.650 174.900 0.107 0.000 1.131 145 G CA 0.686 45.960 45.100 0.290 0.000 0.775 145 G HN 0.408 nan 8.290 nan 0.000 0.547 146 R N -0.062 120.449 120.500 0.017 0.000 2.096 146 R HA -0.074 4.267 4.340 0.001 0.000 0.240 146 R C 1.659 177.979 176.300 0.034 0.000 1.139 146 R CA 1.617 57.702 56.100 -0.025 0.000 0.952 146 R CB -0.761 29.466 30.300 -0.121 0.000 0.854 146 R HN 0.364 nan 8.270 nan 0.000 0.436 147 T N -0.998 113.596 114.554 0.066 0.000 2.729 147 T HA 0.049 4.400 4.350 0.001 0.000 0.298 147 T C 0.526 175.301 174.700 0.125 0.000 1.013 147 T CA -0.135 62.015 62.100 0.084 0.000 0.957 147 T CB 1.167 70.085 68.868 0.083 0.000 1.130 147 T HN 0.242 nan 8.240 nan 0.000 0.526 148 Q N -0.580 119.299 119.800 0.133 0.000 1.907 148 Q HA 0.164 4.505 4.340 0.001 0.000 0.195 148 Q C -0.458 175.661 176.000 0.197 0.000 0.742 148 Q CA 0.012 55.921 55.803 0.178 0.000 0.877 148 Q CB 0.565 29.359 28.738 0.093 0.000 1.216 148 Q HN 0.691 nan 8.270 nan 0.000 0.417 149 M N -0.742 118.877 119.600 0.031 0.000 2.528 149 M HA 0.497 4.977 4.480 0.001 0.000 0.318 149 M C -1.918 173.989 176.300 -0.655 0.000 1.195 149 M CA -2.146 53.067 55.300 -0.144 0.000 1.000 149 M CB -0.534 32.008 32.600 -0.097 0.000 1.615 149 M HN -0.342 nan 8.290 nan 0.000 0.469 150 P HA -0.194 nan 4.420 nan 0.000 0.226 150 P C 1.045 177.910 177.300 -0.725 0.000 1.139 150 P CA 1.331 63.842 63.100 -0.982 0.000 0.777 150 P CB -0.212 31.283 31.700 -0.341 0.000 0.757 151 E N -0.874 119.014 120.200 -0.519 0.000 2.268 151 E HA -0.202 4.148 4.350 0.001 0.000 0.195 151 E C 1.566 178.090 176.600 -0.127 0.000 0.995 151 E CA 0.732 56.992 56.400 -0.233 0.000 0.836 151 E CB -0.229 29.397 29.700 -0.123 0.000 0.763 151 E HN 0.360 nan 8.360 nan 0.000 0.491 152 Y N -0.187 120.144 120.300 0.052 0.000 2.081 152 Y HA -0.112 4.438 4.550 0.001 0.000 0.280 152 Y C 1.782 177.732 175.900 0.082 0.000 1.163 152 Y CA 0.887 59.035 58.100 0.080 0.000 1.135 152 Y CB -1.036 37.479 38.460 0.093 0.000 0.970 152 Y HN -0.167 nan 8.280 nan 0.000 0.498 153 R N 0.785 121.553 120.500 0.447 0.000 2.386 153 R HA 0.090 4.431 4.340 0.001 0.000 0.216 153 R C 0.746 177.111 176.300 0.108 0.000 1.119 153 R CA 0.399 56.660 56.100 0.268 0.000 1.158 153 R CB -0.358 30.110 30.300 0.280 0.000 1.057 153 R HN 0.325 nan 8.270 nan 0.000 0.489 154 K N -1.895 118.555 120.400 0.083 0.000 2.558 154 K HA 0.216 4.536 4.320 0.001 0.000 0.215 154 K C 0.919 177.557 176.600 0.063 0.000 1.298 154 K CA 0.247 56.560 56.287 0.044 0.000 1.008 154 K CB 0.645 33.145 32.500 -0.001 0.000 1.073 154 K HN -0.090 nan 8.250 nan 0.000 0.606 155 K N -0.299 120.159 120.400 0.097 0.000 2.399 155 K HA 0.294 4.615 4.320 0.001 0.000 0.196 155 K C 1.256 177.940 176.600 0.141 0.000 1.103 155 K CA 0.081 56.433 56.287 0.109 0.000 0.986 155 K CB 0.570 33.133 32.500 0.105 0.000 0.952 155 K HN 0.023 nan 8.250 nan 0.000 0.541 156 L N 1.111 122.435 121.223 0.168 0.000 2.270 156 L HA 0.022 4.362 4.340 0.001 0.000 0.210 156 L C 2.288 179.281 176.870 0.205 0.000 1.104 156 L CA 0.564 55.531 54.840 0.211 0.000 0.804 156 L CB 0.002 42.213 42.059 0.254 0.000 0.937 156 L HN 0.334 nan 8.230 nan 0.000 0.450 157 M N -0.212 119.465 119.600 0.128 0.000 2.117 157 M HA -0.252 4.229 4.480 0.001 0.000 0.262 157 M C 1.060 177.429 176.300 0.114 0.000 1.065 157 M CA 2.060 57.412 55.300 0.087 0.000 1.114 157 M CB -0.053 32.577 32.600 0.050 0.000 1.361 157 M HN 0.122 nan 8.290 nan 0.000 0.408 158 D N -0.058 120.415 120.400 0.122 0.000 2.347 158 D HA 0.054 4.695 4.640 0.001 0.000 0.213 158 D C 1.802 178.208 176.300 0.176 0.000 0.985 158 D CA 0.950 55.027 54.000 0.128 0.000 0.879 158 D CB -0.256 40.609 40.800 0.107 0.000 0.919 158 D HN 0.562 nan 8.370 nan 0.000 0.526 159 G N 1.272 110.201 108.800 0.215 0.000 2.434 159 G HA2 -0.174 3.787 3.960 0.001 0.000 0.214 159 G HA3 -0.174 3.787 3.960 0.001 0.000 0.214 159 G C 1.568 176.660 174.900 0.320 0.000 1.202 159 G CA 0.908 46.176 45.100 0.280 0.000 0.788 159 G HN 0.344 nan 8.290 nan 0.000 0.539 160 L N 0.531 121.956 121.223 0.338 0.000 2.127 160 L HA 0.047 4.388 4.340 0.001 0.000 0.211 160 L C 2.433 179.407 176.870 0.174 0.000 1.089 160 L CA 2.440 57.456 54.840 0.295 0.000 0.757 160 L CB -1.799 40.453 42.059 0.322 0.000 0.899 160 L HN 0.200 nan 8.230 nan 0.000 0.434 161 T N -4.415 110.227 114.554 0.147 0.000 3.148 161 T HA 0.084 4.434 4.350 0.001 0.000 0.253 161 T C 1.245 176.014 174.700 0.116 0.000 1.134 161 T CA 0.829 62.991 62.100 0.103 0.000 1.051 161 T CB -0.654 68.262 68.868 0.080 0.000 0.959 161 T HN 0.384 nan 8.240 nan 0.000 0.525 162 N N 0.915 119.712 118.700 0.161 0.000 2.205 162 N HA 0.123 4.863 4.740 0.001 0.000 0.201 162 N C 0.886 176.506 175.510 0.184 0.000 1.128 162 N CA -0.081 53.076 53.050 0.179 0.000 0.867 162 N CB 0.364 38.989 38.487 0.230 0.000 0.996 162 N HN 0.489 nan 8.380 nan 0.000 0.503 163 Q N -0.711 119.194 119.800 0.174 0.000 2.237 163 Q HA 0.268 4.609 4.340 0.001 0.000 0.252 163 Q C -0.061 175.964 176.000 0.041 0.000 0.877 163 Q CA 0.030 55.940 55.803 0.178 0.000 1.011 163 Q CB 0.341 29.218 28.738 0.231 0.000 1.118 163 Q HN 0.346 nan 8.270 nan 0.000 0.458 164 C N 0.544 119.869 119.300 0.043 0.000 3.491 164 C HA 0.144 4.604 4.460 0.001 0.000 0.298 164 C C 0.567 175.566 174.990 0.014 0.000 1.424 164 C CA -0.514 58.502 59.018 -0.004 0.000 1.772 164 C CB 0.141 27.879 27.740 -0.004 0.000 2.447 164 C HN 0.268 nan 8.230 nan 0.000 0.670 165 K N 2.732 123.158 120.400 0.044 0.000 1.985 165 K HA 0.090 4.410 4.320 0.001 0.000 0.234 165 K C 0.360 176.976 176.600 0.027 0.000 1.140 165 K CA 0.597 56.906 56.287 0.036 0.000 1.141 165 K CB -0.269 32.255 32.500 0.040 0.000 1.165 165 K HN 0.355 nan 8.250 nan 0.000 0.301 166 M N 1.302 120.910 119.600 0.013 0.000 2.297 166 M HA -0.245 4.236 4.480 0.001 0.000 0.200 166 M C 0.092 176.398 176.300 0.011 0.000 0.414 166 M CA 0.836 56.141 55.300 0.009 0.000 0.449 166 M CB -2.427 30.180 32.600 0.012 0.000 1.436 166 M HN 0.576 nan 8.290 nan 0.000 0.912 167 I N -1.133 119.428 120.570 -0.014 0.000 3.486 167 I HA 0.131 4.301 4.170 0.001 0.000 0.263 167 I C 0.867 176.900 176.117 -0.142 0.000 1.088 167 I CA 0.355 61.619 61.300 -0.060 0.000 1.548 167 I CB -0.191 37.782 38.000 -0.046 0.000 1.776 167 I HN 0.529 nan 8.210 nan 0.000 0.397 168 N N 3.605 122.219 118.700 -0.144 0.000 2.558 168 N HA -0.202 4.539 4.740 0.001 0.000 0.302 168 N C -0.426 174.938 175.510 -0.244 0.000 1.322 168 N CA 0.980 53.934 53.050 -0.160 0.000 0.687 168 N CB -0.181 38.253 38.487 -0.087 0.000 0.992 168 N HN 0.514 nan 8.380 nan 0.000 0.524 169 E N 1.485 121.469 120.200 -0.360 0.000 3.658 169 E HA 0.339 4.690 4.350 0.001 0.000 0.302 169 E C 0.621 177.081 176.600 -0.234 0.000 0.845 169 E CA 0.003 56.159 56.400 -0.407 0.000 1.239 169 E CB 0.023 29.207 29.700 -0.859 0.000 2.708 169 E HN 0.699 nan 8.360 nan 0.000 0.533 170 Q N -1.416 118.246 119.800 -0.229 0.000 2.237 170 Q HA 0.336 4.676 4.340 0.001 0.000 0.439 170 Q C -0.875 175.157 176.000 0.053 0.000 0.495 170 Q CA -0.411 55.364 55.803 -0.047 0.000 0.998 170 Q CB 0.736 29.479 28.738 0.008 0.000 1.113 170 Q HN 0.208 nan 8.270 nan 0.000 0.288 171 F N 0.173 120.076 119.950 -0.078 0.000 2.835 171 F HA 0.430 4.957 4.527 0.001 0.000 0.373 171 F C 0.954 176.734 175.800 -0.033 0.000 1.209 171 F CA -0.074 57.900 58.000 -0.045 0.000 1.082 171 F CB 1.766 40.785 39.000 0.032 0.000 1.472 171 F HN 0.493 nan 8.300 nan 0.000 0.519 172 E N -0.352 119.543 120.200 -0.508 0.000 3.874 172 E HA 0.267 4.617 4.350 0.001 0.000 0.216 172 E C -2.339 174.220 176.600 -0.068 0.000 1.307 172 E CA -0.295 55.945 56.400 -0.266 0.000 1.536 172 E CB 0.475 30.023 29.700 -0.254 0.000 1.996 172 E HN 0.328 nan 8.360 nan 0.000 0.602 173 P HA 0.190 nan 4.420 nan 0.000 0.307 173 P C -0.075 177.425 177.300 0.332 0.000 1.306 173 P CA -0.067 63.111 63.100 0.130 0.000 0.742 173 P CB 0.859 32.635 31.700 0.128 0.000 1.349 174 L N -2.044 119.325 121.223 0.244 0.000 3.122 174 L HA 0.243 4.583 4.340 0.001 0.000 0.296 174 L C 0.182 177.130 176.870 0.130 0.000 1.040 174 L CA 0.128 55.090 54.840 0.204 0.000 1.164 174 L CB 0.492 42.627 42.059 0.128 0.000 1.990 174 L HN 0.028 nan 8.230 nan 0.000 0.579 175 V N 3.333 123.303 119.914 0.093 0.000 2.599 175 V HA 0.208 4.328 4.120 0.001 0.000 0.300 175 V C -1.885 174.208 176.094 -0.001 0.000 1.034 175 V CA -1.133 61.182 62.300 0.026 0.000 1.115 175 V CB 0.417 32.235 31.823 -0.008 0.000 0.934 175 V HN 0.093 nan 8.190 nan 0.000 0.485 176 P HA 0.105 nan 4.420 nan 0.000 0.267 176 P C 0.502 177.637 177.300 -0.274 0.000 1.200 176 P CA 0.114 63.118 63.100 -0.160 0.000 0.772 176 P CB 0.612 32.224 31.700 -0.148 0.000 0.855 177 E N 2.469 122.397 120.200 -0.454 0.000 1.987 177 E HA -0.115 4.236 4.350 0.001 0.000 0.198 177 E C 1.202 177.540 176.600 -0.436 0.000 0.968 177 E CA 1.142 57.229 56.400 -0.521 0.000 0.867 177 E CB -0.853 28.538 29.700 -0.514 0.000 0.819 177 E HN 0.674 nan 8.360 nan 0.000 0.516 178 G N 1.475 110.036 108.800 -0.399 0.000 2.269 178 G HA2 -0.372 3.588 3.960 0.001 0.000 0.277 178 G HA3 -0.372 3.588 3.960 0.001 0.000 0.277 178 G C -0.257 174.542 174.900 -0.168 0.000 1.008 178 G CA 0.899 45.884 45.100 -0.192 0.000 0.774 178 G HN 0.487 nan 8.290 nan 0.000 0.511 179 R N -1.985 118.371 120.500 -0.239 0.000 2.288 179 R HA -0.146 4.194 4.340 0.001 0.000 0.345 179 R C 0.093 176.254 176.300 -0.231 0.000 1.094 179 R CA 1.079 57.040 56.100 -0.233 0.000 0.897 179 R CB -1.169 29.057 30.300 -0.125 0.000 2.636 179 R HN 0.540 nan 8.270 nan 0.000 0.491 180 D N 0.079 120.288 120.400 -0.319 0.000 1.689 180 D HA 0.101 4.741 4.640 0.001 0.000 0.643 180 D C 1.011 177.138 176.300 -0.288 0.000 0.804 180 D CA 0.605 54.455 54.000 -0.249 0.000 1.125 180 D CB 0.117 40.798 40.800 -0.198 0.000 1.506 180 D HN 0.283 nan 8.370 nan 0.000 0.499 181 I N 0.274 120.574 120.570 -0.450 0.000 2.956 181 I HA 0.113 4.284 4.170 0.001 0.000 0.233 181 I C 1.621 177.443 176.117 -0.492 0.000 1.054 181 I CA 0.352 61.411 61.300 -0.402 0.000 1.456 181 I CB -0.419 37.358 38.000 -0.372 0.000 1.297 181 I HN -0.031 nan 8.210 nan 0.000 0.448 182 F N 0.401 120.004 119.950 -0.577 0.000 2.727 182 F HA 0.328 4.855 4.527 0.001 0.000 0.302 182 F C 1.067 176.292 175.800 -0.960 0.000 1.097 182 F CA -0.486 56.793 58.000 -1.201 0.000 1.330 182 F CB -1.301 36.913 39.000 -1.310 0.000 1.084 182 F HN -0.000 nan 8.300 nan 0.000 0.578 183 D N 1.094 121.100 120.400 -0.657 0.000 2.269 183 D HA -0.105 4.536 4.640 0.001 0.000 0.208 183 D C 2.272 178.486 176.300 -0.143 0.000 0.963 183 D CA 0.806 54.618 54.000 -0.313 0.000 0.864 183 D CB -0.159 40.446 40.800 -0.325 0.000 0.936 183 D HN 0.224 nan 8.370 nan 0.000 0.505 184 V N 0.630 120.436 119.914 -0.180 0.000 2.380 184 V HA -0.261 3.860 4.120 0.001 0.000 0.251 184 V C 1.787 177.974 176.094 0.156 0.000 1.063 184 V CA 1.298 63.597 62.300 -0.000 0.000 1.055 184 V CB -0.614 31.235 31.823 0.043 0.000 0.657 184 V HN 0.366 nan 8.190 nan 0.000 0.455 185 W N 0.885 122.123 121.300 -0.104 0.000 2.342 185 W HA -0.018 4.643 4.660 0.001 0.000 0.297 185 W C 2.567 179.071 176.519 -0.025 0.000 1.213 185 W CA 0.917 58.102 57.345 -0.266 0.000 1.251 185 W CB -1.805 27.177 29.460 -0.797 0.000 1.136 185 W HN 0.349 nan 8.180 nan 0.000 0.526 186 G N 0.615 109.624 108.800 0.349 0.000 2.505 186 G HA2 -0.334 3.627 3.960 0.001 0.000 0.220 186 G HA3 -0.334 3.627 3.960 0.001 0.000 0.220 186 G C 1.218 176.284 174.900 0.277 0.000 1.145 186 G CA 1.230 46.573 45.100 0.405 0.000 0.761 186 G HN 0.381 nan 8.290 nan 0.000 0.571 187 N N 0.587 119.403 118.700 0.194 0.000 2.362 187 N HA 0.082 4.823 4.740 0.001 0.000 0.204 187 N C -0.472 175.115 175.510 0.129 0.000 1.166 187 N CA -0.150 52.984 53.050 0.140 0.000 0.831 187 N CB 0.288 38.833 38.487 0.097 0.000 1.008 187 N HN 0.186 nan 8.380 nan 0.000 0.472 188 D N -0.059 120.440 120.400 0.164 0.000 2.373 188 D HA 0.118 4.759 4.640 0.001 0.000 0.227 188 D C 0.493 176.879 176.300 0.145 0.000 1.091 188 D CA -0.192 53.892 54.000 0.140 0.000 0.840 188 D CB 1.103 41.983 40.800 0.133 0.000 1.060 188 D HN 0.076 nan 8.370 nan 0.000 0.502 189 S N 3.751 119.517 115.700 0.109 0.000 2.380 189 S HA -0.196 4.275 4.470 0.001 0.000 0.229 189 S C 1.556 176.219 174.600 0.105 0.000 1.043 189 S CA 0.966 59.228 58.200 0.103 0.000 1.038 189 S CB -0.035 63.227 63.200 0.103 0.000 0.872 189 S HN 0.606 nan 8.310 nan 0.000 0.456 190 N N 0.304 119.070 118.700 0.110 0.000 2.216 190 N HA -0.031 4.710 4.740 0.001 0.000 0.183 190 N C 1.553 177.110 175.510 0.078 0.000 1.017 190 N CA 1.027 54.132 53.050 0.092 0.000 0.861 190 N CB -0.452 38.085 38.487 0.084 0.000 0.986 190 N HN 0.566 nan 8.380 nan 0.000 0.428 191 Y N 2.433 122.708 120.300 -0.040 0.000 2.114 191 Y HA -0.259 4.292 4.550 0.001 0.000 0.284 191 Y C 2.702 178.531 175.900 -0.119 0.000 1.143 191 Y CA 2.510 60.558 58.100 -0.088 0.000 1.135 191 Y CB -0.667 37.735 38.460 -0.096 0.000 0.980 191 Y HN 0.137 nan 8.280 nan 0.000 0.499 192 T N -1.783 112.704 114.554 -0.111 0.000 2.803 192 T HA -0.226 4.124 4.350 0.001 0.000 0.269 192 T C 1.712 176.243 174.700 -0.281 0.000 1.052 192 T CA 1.833 63.745 62.100 -0.314 0.000 1.136 192 T CB -0.416 68.379 68.868 -0.122 0.000 0.864 192 T HN 0.358 nan 8.240 nan 0.000 0.467 193 K N 0.520 120.863 120.400 -0.093 0.000 2.103 193 K HA 0.177 4.498 4.320 0.001 0.000 0.204 193 K C 2.225 178.852 176.600 0.045 0.000 1.052 193 K CA 1.170 57.496 56.287 0.064 0.000 0.945 193 K CB -0.297 32.321 32.500 0.196 0.000 0.722 193 K HN 0.415 nan 8.250 nan 0.000 0.443 194 I N 0.715 121.257 120.570 -0.048 0.000 2.252 194 I HA -0.262 3.909 4.170 0.001 0.000 0.245 194 I C 2.369 178.386 176.117 -0.166 0.000 1.102 194 I CA 1.011 62.302 61.300 -0.016 0.000 1.385 194 I CB -0.482 37.503 38.000 -0.025 0.000 1.064 194 I HN 0.032 nan 8.210 nan 0.000 0.414 195 V N -0.048 119.644 119.914 -0.370 0.000 2.343 195 V HA -0.181 3.939 4.120 0.001 0.000 0.247 195 V C 2.537 178.468 176.094 -0.272 0.000 1.051 195 V CA 1.758 63.853 62.300 -0.342 0.000 1.036 195 V CB -1.100 30.412 31.823 -0.518 0.000 0.654 195 V HN 0.312 nan 8.190 nan 0.000 0.451 196 A N 0.551 123.111 122.820 -0.433 0.000 1.930 196 A HA 0.186 4.506 4.320 0.001 0.000 0.217 196 A C 2.478 179.662 177.584 -0.667 0.000 1.175 196 A CA 2.061 53.642 52.037 -0.761 0.000 0.627 196 A CB -1.042 17.112 19.000 -1.410 0.000 0.815 196 A HN 1.044 nan 8.150 nan 0.000 0.443 197 A N -0.663 122.039 122.820 -0.196 0.000 2.014 197 A HA 0.108 4.429 4.320 0.001 0.000 0.218 197 A C 2.156 179.694 177.584 -0.076 0.000 1.163 197 A CA 1.513 53.590 52.037 0.068 0.000 0.652 197 A CB -0.623 18.468 19.000 0.151 0.000 0.808 197 A HN 0.319 nan 8.150 nan 0.000 0.449 198 V N 0.125 119.984 119.914 -0.091 0.000 2.307 198 V HA -0.231 3.890 4.120 0.001 0.000 0.245 198 V C 2.283 178.520 176.094 0.239 0.000 1.045 198 V CA 2.411 64.747 62.300 0.060 0.000 1.024 198 V CB -0.687 31.193 31.823 0.095 0.000 0.651 198 V HN 0.669 nan 8.190 nan 0.000 0.449 199 D N -0.687 119.776 120.400 0.105 0.000 2.117 199 D HA -0.225 4.415 4.640 0.001 0.000 0.197 199 D C 2.181 178.600 176.300 0.198 0.000 0.987 199 D CA 1.595 55.714 54.000 0.198 0.000 0.829 199 D CB -0.099 40.820 40.800 0.198 0.000 0.961 199 D HN 0.323 nan 8.370 nan 0.000 0.460 200 M N -0.880 118.678 119.600 -0.071 0.000 2.117 200 M HA -0.119 4.361 4.480 0.001 0.000 0.262 200 M C 1.840 178.318 176.300 0.296 0.000 1.065 200 M CA 1.260 56.609 55.300 0.081 0.000 1.114 200 M CB -0.212 32.344 32.600 -0.072 0.000 1.361 200 M HN 0.163 nan 8.290 nan 0.000 0.408 201 F N 0.195 120.182 119.950 0.062 0.000 2.095 201 F HA -0.238 4.290 4.527 0.001 0.000 0.298 201 F C 1.306 177.097 175.800 -0.014 0.000 1.104 201 F CA 1.853 59.856 58.000 0.005 0.000 1.232 201 F CB -0.238 38.526 39.000 -0.394 0.000 0.987 201 F HN 0.090 nan 8.300 nan 0.000 0.475 202 F N -1.682 118.412 119.950 0.240 0.000 2.743 202 F HA 0.015 4.543 4.527 0.001 0.000 0.297 202 F C 2.161 178.012 175.800 0.086 0.000 1.131 202 F CA 0.620 58.701 58.000 0.135 0.000 1.426 202 F CB -0.535 38.597 39.000 0.219 0.000 1.116 202 F HN 0.070 nan 8.300 nan 0.000 0.583 203 H N 0.004 119.173 119.070 0.166 0.000 2.428 203 H HA -0.157 4.400 4.556 0.001 0.000 0.296 203 H C 2.153 177.397 175.328 -0.140 0.000 1.062 203 H CA 1.731 57.822 56.048 0.072 0.000 1.350 203 H CB 0.136 29.979 29.762 0.135 0.000 1.403 203 H HN 0.174 nan 8.280 nan 0.000 0.533 204 M N -0.409 119.001 119.600 -0.317 0.000 2.160 204 M HA 0.087 4.568 4.480 0.001 0.000 0.264 204 M C -0.152 175.641 176.300 -0.844 0.000 1.073 204 M CA 1.342 56.151 55.300 -0.818 0.000 1.142 204 M CB 0.017 31.786 32.600 -1.385 0.000 1.358 204 M HN 0.114 nan 8.290 nan 0.000 0.422 205 F N 1.162 120.883 119.950 -0.381 0.000 2.441 205 F HA 0.355 4.882 4.527 0.001 0.000 0.337 205 F C 1.098 176.908 175.800 0.015 0.000 1.182 205 F CA -0.375 57.476 58.000 -0.248 0.000 1.279 205 F CB -0.435 38.283 39.000 -0.470 0.000 1.614 205 F HN 0.086 nan 8.300 nan 0.000 0.574 206 K N 0.405 120.842 120.400 0.062 0.000 2.097 206 K HA -0.155 4.166 4.320 0.001 0.000 0.206 206 K C 1.731 178.412 176.600 0.134 0.000 1.049 206 K CA 1.250 57.592 56.287 0.092 0.000 0.933 206 K CB 0.067 32.555 32.500 -0.020 0.000 0.717 206 K HN 0.228 nan 8.250 nan 0.000 0.442 207 K N 0.069 120.545 120.400 0.126 0.000 2.365 207 K HA -0.040 4.281 4.320 0.001 0.000 0.199 207 K C 0.746 177.428 176.600 0.135 0.000 1.045 207 K CA 0.344 56.694 56.287 0.106 0.000 0.962 207 K CB -0.160 32.385 32.500 0.075 0.000 0.759 207 K HN 0.212 nan 8.250 nan 0.000 0.469 208 H N 0.690 119.849 119.070 0.149 0.000 2.929 208 H HA -0.070 4.486 4.556 0.001 0.000 0.358 208 H C 0.520 175.881 175.328 0.055 0.000 1.111 208 H CA 0.787 56.930 56.048 0.158 0.000 1.409 208 H CB 1.011 30.988 29.762 0.358 0.000 1.373 208 H HN 0.123 nan 8.280 nan 0.000 0.610 209 E N 2.097 122.087 120.200 -0.350 0.000 2.051 209 E HA -0.112 4.239 4.350 0.001 0.000 0.192 209 E C 2.104 178.604 176.600 -0.168 0.000 0.991 209 E CA 1.466 57.741 56.400 -0.209 0.000 0.799 209 E CB -0.143 29.407 29.700 -0.249 0.000 0.748 209 E HN 0.451 nan 8.360 nan 0.000 0.449 210 C N 0.963 120.271 119.300 0.014 0.000 2.539 210 C HA 0.243 4.704 4.460 0.001 0.000 0.271 210 C C 2.314 176.615 174.990 -1.148 0.000 1.412 210 C CA 0.072 58.786 59.018 -0.507 0.000 1.729 210 C CB -1.550 26.153 27.740 -0.062 0.000 1.739 210 C HN 0.456 nan 8.230 nan 0.000 0.570 211 A N 1.246 123.603 122.820 -0.771 0.000 2.259 211 A HA -0.098 4.223 4.320 0.001 0.000 0.212 211 A C 2.195 179.387 177.584 -0.653 0.000 1.178 211 A CA 1.664 53.218 52.037 -0.805 0.000 0.734 211 A CB -0.427 18.512 19.000 -0.102 0.000 0.774 211 A HN 0.713 nan 8.150 nan 0.000 0.481 212 S N -1.126 114.152 115.700 -0.703 0.000 2.481 212 S HA -0.038 4.432 4.470 0.001 0.000 0.231 212 S C 1.571 175.684 174.600 -0.812 0.000 0.996 212 S CA 0.614 58.334 58.200 -0.799 0.000 0.942 212 S CB -0.924 62.036 63.200 -0.400 0.000 0.768 212 S HN 0.560 nan 8.310 nan 0.000 0.520 213 F N 1.940 121.567 119.950 -0.538 0.000 2.269 213 F HA -0.004 4.523 4.527 0.001 0.000 0.301 213 F C 2.958 178.601 175.800 -0.261 0.000 1.082 213 F CA 0.291 58.105 58.000 -0.311 0.000 1.360 213 F CB -0.175 38.703 39.000 -0.204 0.000 1.041 213 F HN 0.134 nan 8.300 nan 0.000 0.512 214 R N 0.615 120.987 120.500 -0.212 0.000 2.096 214 R HA -0.188 4.153 4.340 0.001 0.000 0.240 214 R C 0.110 176.469 176.300 0.099 0.000 1.139 214 R CA 1.195 57.293 56.100 -0.004 0.000 0.952 214 R CB -1.186 29.157 30.300 0.072 0.000 0.854 214 R HN 0.339 nan 8.270 nan 0.000 0.436 215 Y N -0.140 120.254 120.300 0.156 0.000 2.584 215 Y HA 0.341 4.891 4.550 0.001 0.000 0.351 215 Y C 1.370 177.370 175.900 0.166 0.000 1.030 215 Y CA -0.153 58.034 58.100 0.145 0.000 1.332 215 Y CB 0.525 39.052 38.460 0.112 0.000 1.148 215 Y HN 0.273 nan 8.280 nan 0.000 0.528 216 G N 1.542 110.499 108.800 0.263 0.000 2.797 216 G HA2 -0.266 3.695 3.960 0.001 0.000 0.195 216 G HA3 -0.266 3.695 3.960 0.001 0.000 0.195 216 G C 0.769 175.817 174.900 0.246 0.000 1.026 216 G CA 0.202 45.435 45.100 0.221 0.000 0.759 216 G HN 0.537 nan 8.290 nan 0.000 0.475 217 T N 0.390 115.091 114.554 0.245 0.000 3.054 217 T HA 0.398 4.749 4.350 0.001 0.000 0.255 217 T C 2.022 176.892 174.700 0.283 0.000 1.035 217 T CA 0.708 62.970 62.100 0.269 0.000 0.941 217 T CB -0.002 68.982 68.868 0.193 0.000 1.026 217 T HN 0.387 nan 8.240 nan 0.000 0.533 218 I N 1.519 122.251 120.570 0.270 0.000 2.439 218 I HA -0.074 4.096 4.170 0.001 0.000 0.251 218 I C 1.948 178.205 176.117 0.232 0.000 1.139 218 I CA 1.098 62.559 61.300 0.268 0.000 1.438 218 I CB 0.174 38.337 38.000 0.271 0.000 1.085 218 I HN 0.148 nan 8.210 nan 0.000 0.427 219 V N -1.930 118.103 119.914 0.199 0.000 3.383 219 V HA -0.113 4.008 4.120 0.001 0.000 0.272 219 V C 2.058 178.261 176.094 0.183 0.000 1.181 219 V CA 1.516 63.901 62.300 0.141 0.000 1.171 219 V CB -0.985 30.860 31.823 0.036 0.000 0.800 219 V HN 0.409 nan 8.190 nan 0.000 0.515 220 S N 0.295 116.161 115.700 0.276 0.000 2.456 220 S HA 0.100 4.571 4.470 0.001 0.000 0.224 220 S C 1.371 176.050 174.600 0.132 0.000 1.035 220 S CA -0.196 58.183 58.200 0.299 0.000 0.940 220 S CB -0.231 63.188 63.200 0.364 0.000 0.799 220 S HN 0.726 nan 8.310 nan 0.000 0.508 221 R N 0.400 120.945 120.500 0.075 0.000 2.446 221 R HA 0.050 4.390 4.340 0.001 0.000 0.325 221 R C -0.805 175.419 176.300 -0.127 0.000 0.997 221 R CA 0.479 56.363 56.100 -0.359 0.000 1.010 221 R CB -0.962 29.238 30.300 -0.166 0.000 0.946 221 R HN 0.423 nan 8.270 nan 0.000 0.422 222 F N 0.977 120.790 119.950 -0.228 0.000 2.965 222 F HA -0.273 4.255 4.527 0.001 0.000 0.287 222 F C 0.374 176.167 175.800 -0.012 0.000 0.790 222 F CA 0.602 58.541 58.000 -0.102 0.000 1.279 222 F CB -0.992 37.962 39.000 -0.077 0.000 1.409 222 F HN 0.584 nan 8.300 nan 0.000 0.446 223 K N 1.495 121.964 120.400 0.115 0.000 2.447 223 K HA 0.067 4.388 4.320 0.001 0.000 0.281 223 K C 0.579 177.258 176.600 0.133 0.000 1.031 223 K CA 0.910 57.274 56.287 0.128 0.000 1.019 223 K CB 0.254 32.835 32.500 0.134 0.000 0.918 223 K HN 0.278 nan 8.250 nan 0.000 0.476 224 D N 1.826 122.302 120.400 0.127 0.000 2.981 224 D HA -0.164 4.477 4.640 0.001 0.000 0.223 224 D C -0.517 175.884 176.300 0.169 0.000 1.151 224 D CA 0.812 54.883 54.000 0.119 0.000 0.827 224 D CB -1.872 38.986 40.800 0.097 0.000 1.101 224 D HN 0.479 nan 8.370 nan 0.000 0.426 225 C N -0.093 119.329 119.300 0.203 0.000 2.660 225 C HA 0.651 5.111 4.460 0.001 0.000 0.265 225 C C 2.199 177.299 174.990 0.183 0.000 1.573 225 C CA -0.123 59.046 59.018 0.252 0.000 1.751 225 C CB -0.455 27.490 27.740 0.341 0.000 3.033 225 C HN 0.549 nan 8.230 nan 0.000 0.511 226 A N 1.287 124.199 122.820 0.153 0.000 1.902 226 A HA 0.051 4.371 4.320 0.001 0.000 0.217 226 A C 2.373 180.117 177.584 0.267 0.000 1.181 226 A CA 2.055 54.189 52.037 0.162 0.000 0.623 226 A CB -0.579 18.480 19.000 0.099 0.000 0.818 226 A HN 0.657 nan 8.150 nan 0.000 0.443 227 A N -0.119 122.872 122.820 0.284 0.000 1.917 227 A HA -0.136 4.185 4.320 0.001 0.000 0.219 227 A C 2.177 180.012 177.584 0.418 0.000 1.182 227 A CA 1.631 53.939 52.037 0.452 0.000 0.633 227 A CB -0.669 18.517 19.000 0.310 0.000 0.819 227 A HN 0.491 nan 8.150 nan 0.000 0.448 228 L N -1.019 120.357 121.223 0.255 0.000 2.079 228 L HA -0.231 4.109 4.340 0.001 0.000 0.210 228 L C 3.086 180.064 176.870 0.180 0.000 1.081 228 L CA 1.133 56.091 54.840 0.198 0.000 0.752 228 L CB -0.525 41.554 42.059 0.034 0.000 0.896 228 L HN 0.481 nan 8.230 nan 0.000 0.433 229 A N -0.160 122.726 122.820 0.110 0.000 1.969 229 A HA -0.189 4.131 4.320 0.001 0.000 0.218 229 A C 2.370 180.059 177.584 0.176 0.000 1.169 229 A CA 2.017 54.089 52.037 0.058 0.000 0.635 229 A CB -0.756 18.256 19.000 0.021 0.000 0.810 229 A HN 0.534 nan 8.150 nan 0.000 0.445 230 T N -4.017 110.725 114.554 0.313 0.000 3.023 230 T HA -0.040 4.310 4.350 0.001 0.000 0.266 230 T C 1.613 176.563 174.700 0.416 0.000 1.093 230 T CA 1.136 63.431 62.100 0.325 0.000 1.129 230 T CB -0.371 68.673 68.868 0.294 0.000 0.899 230 T HN 0.267 nan 8.240 nan 0.000 0.491 231 F N 2.752 122.946 119.950 0.407 0.000 2.206 231 F HA 0.319 4.846 4.527 0.001 0.000 0.298 231 F C 2.276 178.207 175.800 0.218 0.000 1.090 231 F CA 0.454 58.719 58.000 0.442 0.000 1.323 231 F CB -0.855 38.411 39.000 0.443 0.000 1.028 231 F HN 0.241 nan 8.300 nan 0.000 0.492 232 G N -1.386 107.437 108.800 0.038 0.000 2.394 232 G HA2 -0.308 3.653 3.960 0.001 0.000 0.215 232 G HA3 -0.308 3.653 3.960 0.001 0.000 0.215 232 G C 1.506 176.380 174.900 -0.044 0.000 1.165 232 G CA 0.944 45.972 45.100 -0.119 0.000 0.784 232 G HN 0.488 nan 8.290 nan 0.000 0.535 233 H N 0.048 119.082 119.070 -0.060 0.000 2.387 233 H HA 0.017 4.574 4.556 0.001 0.000 0.299 233 H C 2.267 177.528 175.328 -0.112 0.000 1.090 233 H CA 1.242 57.244 56.048 -0.076 0.000 1.332 233 H CB -0.183 29.547 29.762 -0.054 0.000 1.386 233 H HN 0.233 nan 8.280 nan 0.000 0.516 234 L N -0.363 120.775 121.223 -0.142 0.000 2.056 234 L HA -0.118 4.222 4.340 0.001 0.000 0.207 234 L C 2.368 179.097 176.870 -0.235 0.000 1.078 234 L CA 1.508 56.203 54.840 -0.242 0.000 0.749 234 L CB -1.034 40.975 42.059 -0.083 0.000 0.901 234 L HN 0.420 nan 8.230 nan 0.000 0.433 235 C N -0.269 118.913 119.300 -0.197 0.000 2.429 235 C HA -0.115 4.345 4.460 0.001 0.000 0.277 235 C C 2.694 177.580 174.990 -0.174 0.000 1.262 235 C CA 0.449 59.356 59.018 -0.185 0.000 1.733 235 C CB -0.913 26.678 27.740 -0.247 0.000 2.010 235 C HN 0.448 nan 8.230 nan 0.000 0.483 236 K N 0.475 120.769 120.400 -0.176 0.000 2.097 236 K HA 0.032 4.352 4.320 0.001 0.000 0.205 236 K C 1.886 178.366 176.600 -0.199 0.000 1.050 236 K CA 0.981 57.179 56.287 -0.149 0.000 0.938 236 K CB -0.506 31.941 32.500 -0.089 0.000 0.718 236 K HN 0.425 nan 8.250 nan 0.000 0.442 237 I N 1.644 122.027 120.570 -0.311 0.000 2.584 237 I HA -0.149 4.022 4.170 0.001 0.000 0.255 237 I C 1.886 177.811 176.117 -0.319 0.000 1.145 237 I CA 1.315 62.406 61.300 -0.349 0.000 1.462 237 I CB -0.500 37.181 38.000 -0.533 0.000 1.102 237 I HN 0.214 nan 8.210 nan 0.000 0.433 238 T N -2.607 111.750 114.554 -0.329 0.000 3.035 238 T HA 0.130 4.480 4.350 0.001 0.000 0.259 238 T C 1.665 176.234 174.700 -0.217 0.000 1.078 238 T CA 0.804 62.703 62.100 -0.334 0.000 1.132 238 T CB 0.070 68.705 68.868 -0.388 0.000 0.900 238 T HN 0.415 nan 8.240 nan 0.000 0.480 239 G N 1.556 110.255 108.800 -0.169 0.000 2.184 239 G HA2 -0.279 3.681 3.960 0.001 0.000 0.264 239 G HA3 -0.279 3.681 3.960 0.001 0.000 0.264 239 G C 0.140 174.995 174.900 -0.076 0.000 0.975 239 G CA 0.540 45.572 45.100 -0.114 0.000 0.642 239 G HN 0.589 nan 8.290 nan 0.000 0.536 240 M N 1.159 120.721 119.600 -0.064 0.000 2.197 240 M HA 0.487 4.967 4.480 0.001 0.000 0.305 240 M C 1.377 177.681 176.300 0.007 0.000 1.162 240 M CA 0.185 55.486 55.300 0.002 0.000 1.099 240 M CB 0.906 33.547 32.600 0.068 0.000 1.430 240 M HN 0.463 nan 8.290 nan 0.000 0.481 241 S N -0.744 114.983 115.700 0.044 0.000 2.632 241 S HA 0.170 4.641 4.470 0.001 0.000 0.267 241 S C 1.152 175.795 174.600 0.071 0.000 1.276 241 S CA -0.180 58.042 58.200 0.038 0.000 0.998 241 S CB 0.935 64.166 63.200 0.052 0.000 0.953 241 S HN 0.842 nan 8.310 nan 0.000 0.547 242 T N -0.837 113.746 114.554 0.049 0.000 2.803 242 T HA -0.163 4.187 4.350 0.001 0.000 0.269 242 T C 1.402 176.261 174.700 0.266 0.000 1.052 242 T CA 1.371 63.547 62.100 0.127 0.000 1.136 242 T CB -0.684 68.254 68.868 0.117 0.000 0.864 242 T HN 0.768 nan 8.240 nan 0.000 0.467 243 E N 1.745 122.053 120.200 0.181 0.000 2.046 243 E HA -0.108 4.243 4.350 0.001 0.000 0.190 243 E C 1.838 178.549 176.600 0.185 0.000 0.982 243 E CA 1.205 57.705 56.400 0.168 0.000 0.800 243 E CB -0.653 29.114 29.700 0.113 0.000 0.756 243 E HN 0.432 nan 8.360 nan 0.000 0.449 244 D N 1.442 121.954 120.400 0.187 0.000 2.092 244 D HA -0.124 4.516 4.640 0.001 0.000 0.193 244 D C 2.216 178.723 176.300 0.346 0.000 0.994 244 D CA 1.148 55.291 54.000 0.238 0.000 0.828 244 D CB -0.303 40.632 40.800 0.225 0.000 0.963 244 D HN -0.015 nan 8.370 nan 0.000 0.450 245 V N 0.661 120.791 119.914 0.360 0.000 2.332 245 V HA -0.283 3.837 4.120 0.001 0.000 0.248 245 V C 2.426 178.810 176.094 0.484 0.000 1.055 245 V CA 2.105 64.692 62.300 0.478 0.000 1.038 245 V CB -0.849 31.275 31.823 0.503 0.000 0.651 245 V HN 0.273 nan 8.190 nan 0.000 0.450 246 T N 0.253 115.049 114.554 0.404 0.000 2.699 246 T HA -0.218 4.132 4.350 0.001 0.000 0.268 246 T C 1.929 176.714 174.700 0.142 0.000 1.036 246 T CA 2.196 64.452 62.100 0.259 0.000 1.147 246 T CB -0.518 68.468 68.868 0.196 0.000 0.862 246 T HN 0.804 nan 8.240 nan 0.000 0.446 247 T N -1.941 112.686 114.554 0.123 0.000 3.035 247 T HA -0.074 4.276 4.350 0.001 0.000 0.268 247 T C 1.445 176.066 174.700 -0.131 0.000 1.109 247 T CA 0.395 62.485 62.100 -0.017 0.000 1.119 247 T CB -0.567 68.272 68.868 -0.048 0.000 0.900 247 T HN 0.527 nan 8.240 nan 0.000 0.503 248 W N 0.883 122.124 121.300 -0.099 0.000 3.256 248 W HA 0.477 5.137 4.660 0.001 0.000 0.269 248 W C -0.038 176.397 176.519 -0.139 0.000 1.310 248 W CA -1.158 56.035 57.345 -0.253 0.000 1.673 248 W CB -0.227 28.735 29.460 -0.831 0.000 1.115 248 W HN 0.130 nan 8.180 nan 0.000 0.686 249 I N 1.360 121.917 120.570 -0.022 0.000 2.662 249 I HA -0.136 4.035 4.170 0.001 0.000 0.285 249 I C 0.805 176.780 176.117 -0.236 0.000 1.161 249 I CA 1.145 62.235 61.300 -0.351 0.000 1.415 249 I CB 0.441 38.245 38.000 -0.327 0.000 1.385 249 I HN -0.075 nan 8.210 nan 0.000 0.552 250 L N 6.007 127.079 121.223 -0.251 0.000 3.016 250 L HA 0.333 4.673 4.340 0.001 0.000 0.267 250 L C -0.251 176.555 176.870 -0.107 0.000 1.182 250 L CA -0.101 54.667 54.840 -0.120 0.000 0.997 250 L CB -0.224 41.826 42.059 -0.014 0.000 1.354 250 L HN 0.563 nan 8.230 nan 0.000 0.569 251 N N -0.371 118.221 118.700 -0.181 0.000 2.284 251 N HA 0.302 5.043 4.740 0.001 0.000 0.300 251 N C 0.559 176.003 175.510 -0.110 0.000 1.047 251 N CA -0.725 52.258 53.050 -0.113 0.000 0.821 251 N CB 1.824 40.255 38.487 -0.094 0.000 1.337 251 N HN -0.071 nan 8.380 nan 0.000 0.482 252 R N 1.295 121.756 120.500 -0.065 0.000 2.117 252 R HA -0.171 4.170 4.340 0.001 0.000 0.243 252 R C 0.781 177.048 176.300 -0.054 0.000 1.143 252 R CA 1.583 57.651 56.100 -0.054 0.000 0.968 252 R CB 0.099 30.379 30.300 -0.034 0.000 0.863 252 R HN 0.691 nan 8.270 nan 0.000 0.444 253 E N -0.231 119.940 120.200 -0.048 0.000 2.442 253 E HA -0.035 4.316 4.350 0.001 0.000 0.195 253 E C 1.843 178.429 176.600 -0.023 0.000 1.030 253 E CA 0.397 56.777 56.400 -0.033 0.000 0.869 253 E CB 0.049 29.733 29.700 -0.026 0.000 0.857 253 E HN 0.233 nan 8.360 nan 0.000 0.505 254 V N 1.594 121.473 119.914 -0.058 0.000 2.446 254 V HA -0.037 4.083 4.120 0.001 0.000 0.244 254 V C 2.558 178.610 176.094 -0.070 0.000 1.039 254 V CA 1.391 63.661 62.300 -0.051 0.000 1.045 254 V CB -0.652 31.025 31.823 -0.243 0.000 0.681 254 V HN 0.330 nan 8.190 nan 0.000 0.459 255 A N 0.389 123.144 122.820 -0.108 0.000 1.883 255 A HA -0.283 4.037 4.320 0.001 0.000 0.217 255 A C 1.987 179.528 177.584 -0.070 0.000 1.186 255 A CA 2.223 54.203 52.037 -0.094 0.000 0.624 255 A CB -0.729 18.219 19.000 -0.086 0.000 0.822 255 A HN 0.517 nan 8.150 nan 0.000 0.444 256 D N -0.324 120.045 120.400 -0.052 0.000 2.106 256 D HA -0.168 4.472 4.640 0.001 0.000 0.191 256 D C 1.933 178.206 176.300 -0.045 0.000 0.997 256 D CA 1.727 55.704 54.000 -0.039 0.000 0.834 256 D CB -0.485 40.298 40.800 -0.028 0.000 0.956 256 D HN 0.676 nan 8.370 nan 0.000 0.448 257 E N -0.310 119.864 120.200 -0.043 0.000 2.077 257 E HA -0.187 4.164 4.350 0.001 0.000 0.193 257 E C 1.952 178.462 176.600 -0.151 0.000 0.989 257 E CA 0.820 57.183 56.400 -0.061 0.000 0.800 257 E CB -0.105 29.599 29.700 0.005 0.000 0.746 257 E HN 0.103 nan 8.360 nan 0.000 0.452 258 M N 0.624 120.108 119.600 -0.193 0.000 2.080 258 M HA -0.155 4.326 4.480 0.001 0.000 0.260 258 M C 2.083 178.277 176.300 -0.177 0.000 1.068 258 M CA 1.461 56.583 55.300 -0.297 0.000 1.109 258 M CB -0.328 32.124 32.600 -0.248 0.000 1.342 258 M HN -0.034 nan 8.290 nan 0.000 0.405 259 V N 0.375 120.229 119.914 -0.100 0.000 2.332 259 V HA -0.322 3.799 4.120 0.001 0.000 0.248 259 V C 2.507 178.593 176.094 -0.013 0.000 1.055 259 V CA 2.364 64.635 62.300 -0.049 0.000 1.038 259 V CB -1.030 30.773 31.823 -0.035 0.000 0.651 259 V HN 0.698 nan 8.190 nan 0.000 0.450 260 Q N -0.675 119.119 119.800 -0.010 0.000 2.061 260 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 260 Q C 2.237 178.297 176.000 0.101 0.000 0.984 260 Q CA 2.186 58.020 55.803 0.050 0.000 0.846 260 Q CB -0.146 28.591 28.738 -0.002 0.000 0.902 260 Q HN 0.580 nan 8.270 nan 0.000 0.421 261 M N -0.698 118.915 119.600 0.022 0.000 2.319 261 M HA -0.065 4.415 4.480 0.001 0.000 0.265 261 M C 0.976 177.421 176.300 0.242 0.000 1.068 261 M CA 0.724 56.105 55.300 0.135 0.000 1.118 261 M CB 0.258 32.852 32.600 -0.009 0.000 1.395 261 M HN 0.237 nan 8.290 nan 0.000 0.435 262 M N 0.609 120.269 119.600 0.100 0.000 2.626 262 M HA 0.224 4.705 4.480 0.001 0.000 0.262 262 M C -0.370 175.985 176.300 0.093 0.000 1.256 262 M CA -0.347 55.011 55.300 0.097 0.000 0.981 262 M CB -1.013 31.602 32.600 0.025 0.000 1.492 262 M HN 0.106 nan 8.290 nan 0.000 0.474 263 L N 2.560 123.849 121.223 0.109 0.000 2.540 263 L HA 0.048 4.388 4.340 0.001 0.000 0.276 263 L C -1.206 175.684 176.870 0.032 0.000 1.212 263 L CA -0.267 54.569 54.840 -0.006 0.000 0.893 263 L CB 0.375 42.289 42.059 -0.242 0.000 1.138 263 L HN 0.078 nan 8.230 nan 0.000 0.491 264 P HA -0.088 nan 4.420 nan 0.000 0.216 264 P C 0.594 177.929 177.300 0.058 0.000 1.153 264 P CA 1.311 64.432 63.100 0.035 0.000 0.858 264 P CB 0.166 31.876 31.700 0.016 0.000 0.789 265 G N -0.729 108.109 108.800 0.064 0.000 4.294 265 G HA2 0.059 4.020 3.960 0.001 0.000 0.301 265 G HA3 0.059 4.020 3.960 0.001 0.000 0.301 265 G C 0.641 175.669 174.900 0.214 0.000 1.321 265 G CA -0.169 44.997 45.100 0.109 0.000 1.190 265 G HN 0.059 nan 8.290 nan 0.000 0.600 266 Q N 0.191 120.124 119.800 0.222 0.000 2.246 266 Q HA 0.117 4.458 4.340 0.001 0.000 0.222 266 Q C 0.584 176.744 176.000 0.266 0.000 0.851 266 Q CA -0.087 55.948 55.803 0.388 0.000 0.945 266 Q CB 0.519 29.522 28.738 0.441 0.000 1.122 266 Q HN 0.763 nan 8.270 nan 0.000 0.508 267 E N 0.503 120.732 120.200 0.048 0.000 2.586 267 E HA -0.225 4.125 4.350 0.001 0.000 0.259 267 E C 0.825 177.451 176.600 0.044 0.000 1.107 267 E CA 0.613 56.973 56.400 -0.066 0.000 0.754 267 E CB -2.012 27.453 29.700 -0.391 0.000 1.335 267 E HN 0.543 nan 8.360 nan 0.000 0.411 268 I N -1.814 118.814 120.570 0.097 0.000 2.761 268 I HA -0.116 4.054 4.170 0.001 0.000 0.261 268 I C 1.582 177.768 176.117 0.115 0.000 1.198 268 I CA 1.394 62.759 61.300 0.109 0.000 1.482 268 I CB -0.111 37.923 38.000 0.056 0.000 1.100 268 I HN -0.025 nan 8.210 nan 0.000 0.445 269 D N 0.819 121.267 120.400 0.081 0.000 2.340 269 D HA 0.063 4.704 4.640 0.001 0.000 0.217 269 D C 0.564 176.898 176.300 0.055 0.000 1.081 269 D CA -0.128 53.913 54.000 0.069 0.000 0.842 269 D CB -0.106 40.729 40.800 0.057 0.000 0.934 269 D HN 0.331 nan 8.370 nan 0.000 0.511 270 K N 0.097 120.526 120.400 0.048 0.000 2.237 270 K HA 0.429 4.749 4.320 0.001 0.000 0.270 270 K C 1.099 177.731 176.600 0.054 0.000 1.015 270 K CA -0.013 56.289 56.287 0.025 0.000 0.949 270 K CB 1.304 33.795 32.500 -0.014 0.000 0.976 270 K HN -0.027 nan 8.250 nan 0.000 0.472 271 A N 3.375 126.214 122.820 0.032 0.000 1.855 271 A HA -0.097 4.223 4.320 0.001 0.000 0.215 271 A C -0.096 177.555 177.584 0.110 0.000 1.191 271 A CA 1.552 53.623 52.037 0.056 0.000 0.613 271 A CB -0.105 18.880 19.000 -0.026 0.000 0.829 271 A HN 0.834 nan 8.150 nan 0.000 0.442 272 D N -1.036 119.384 120.400 0.033 0.000 2.443 272 D HA 0.461 5.101 4.640 0.001 0.000 0.281 272 D C -0.733 175.686 176.300 0.198 0.000 1.210 272 D CA 0.066 54.108 54.000 0.071 0.000 0.875 272 D CB 1.196 41.821 40.800 -0.293 0.000 1.125 272 D HN 0.172 nan 8.370 nan 0.000 0.503 273 S N 0.088 115.880 115.700 0.153 0.000 2.689 273 S HA 0.347 4.817 4.470 0.001 0.000 0.306 273 S C 0.370 175.115 174.600 0.241 0.000 1.104 273 S CA -0.549 57.736 58.200 0.142 0.000 0.973 273 S CB 0.757 63.998 63.200 0.068 0.000 1.121 273 S HN 0.399 nan 8.310 nan 0.000 0.523 274 Y N 1.292 121.838 120.300 0.410 0.000 2.509 274 Y HA -0.054 4.496 4.550 0.001 0.000 0.293 274 Y C 2.413 178.614 175.900 0.502 0.000 1.133 274 Y CA 0.671 59.094 58.100 0.539 0.000 1.283 274 Y CB 0.039 38.831 38.460 0.553 0.000 1.001 274 Y HN 0.577 nan 8.280 nan 0.000 0.555 275 M N 1.413 121.369 119.600 0.594 0.000 2.106 275 M HA -0.147 4.333 4.480 0.001 0.000 0.259 275 M C -1.201 175.103 176.300 0.008 0.000 1.068 275 M CA 1.982 57.519 55.300 0.395 0.000 1.100 275 M CB -1.546 31.272 32.600 0.364 0.000 1.351 275 M HN 0.036 nan 8.290 nan 0.000 0.404 276 P HA -0.082 nan 4.420 nan 0.000 0.230 276 P C -0.067 176.719 177.300 -0.856 0.000 1.158 276 P CA 1.165 63.607 63.100 -1.096 0.000 0.769 276 P CB -0.346 30.200 31.700 -1.923 0.000 0.807 277 Y N -0.865 119.392 120.300 -0.071 0.000 2.708 277 Y HA 0.235 4.785 4.550 0.001 0.000 0.287 277 Y C 1.803 177.732 175.900 0.048 0.000 1.145 277 Y CA -0.624 57.438 58.100 -0.064 0.000 1.249 277 Y CB -1.052 37.297 38.460 -0.185 0.000 1.152 277 Y HN -0.129 nan 8.280 nan 0.000 0.532 278 L N -2.255 119.045 121.223 0.129 0.000 2.079 278 L HA -0.161 4.180 4.340 0.001 0.000 0.210 278 L C 1.573 178.471 176.870 0.047 0.000 1.081 278 L CA 1.550 56.450 54.840 0.101 0.000 0.752 278 L CB -0.332 41.792 42.059 0.110 0.000 0.896 278 L HN 0.082 nan 8.230 nan 0.000 0.433 279 I N 0.709 121.315 120.570 0.060 0.000 2.206 279 I HA -0.154 4.017 4.170 0.001 0.000 0.239 279 I C 2.137 178.284 176.117 0.051 0.000 1.078 279 I CA 1.306 62.637 61.300 0.051 0.000 1.367 279 I CB -1.291 36.753 38.000 0.073 0.000 1.078 279 I HN 0.305 nan 8.210 nan 0.000 0.413 280 D N 0.371 120.795 120.400 0.040 0.000 2.264 280 D HA -0.122 4.518 4.640 0.001 0.000 0.208 280 D C 1.710 177.992 176.300 -0.029 0.000 0.966 280 D CA 0.883 54.870 54.000 -0.022 0.000 0.864 280 D CB -0.076 40.672 40.800 -0.086 0.000 0.933 280 D HN 0.169 nan 8.370 nan 0.000 0.499 281 F N 0.226 120.188 119.950 0.020 0.000 2.773 281 F HA 0.242 4.769 4.527 0.001 0.000 0.304 281 F C 1.787 177.504 175.800 -0.138 0.000 1.129 281 F CA -0.156 57.816 58.000 -0.047 0.000 1.378 281 F CB -0.339 38.644 39.000 -0.029 0.000 1.095 281 F HN -0.072 nan 8.300 nan 0.000 0.565 282 G N 0.821 109.653 108.800 0.054 0.000 2.283 282 G HA2 -0.313 3.647 3.960 0.001 0.000 0.280 282 G HA3 -0.313 3.647 3.960 0.001 0.000 0.280 282 G C 1.104 175.865 174.900 -0.232 0.000 1.029 282 G CA 0.617 45.695 45.100 -0.036 0.000 0.840 282 G HN 0.474 nan 8.290 nan 0.000 0.505 283 L N -0.758 120.237 121.223 -0.381 0.000 2.418 283 L HA 0.313 4.653 4.340 0.001 0.000 0.218 283 L C 1.395 178.040 176.870 -0.376 0.000 1.125 283 L CA 1.115 55.458 54.840 -0.828 0.000 0.835 283 L CB 0.212 41.782 42.059 -0.816 0.000 0.953 283 L HN 0.384 nan 8.230 nan 0.000 0.454 284 S N -1.631 113.970 115.700 -0.165 0.000 2.546 284 S HA 0.348 4.818 4.470 0.001 0.000 0.272 284 S C 0.348 174.924 174.600 -0.039 0.000 1.140 284 S CA -0.562 57.591 58.200 -0.078 0.000 0.920 284 S CB 1.905 65.069 63.200 -0.061 0.000 1.083 284 S HN 0.004 nan 8.310 nan 0.000 0.476 285 S N 2.709 118.392 115.700 -0.029 0.000 2.556 285 S HA 0.319 4.790 4.470 0.001 0.000 0.216 285 S C -0.010 174.576 174.600 -0.023 0.000 0.970 285 S CA -0.014 58.178 58.200 -0.014 0.000 0.912 285 S CB -0.018 63.178 63.200 -0.005 0.000 0.790 285 S HN 0.570 nan 8.310 nan 0.000 0.504 286 K N 1.632 122.002 120.400 -0.049 0.000 2.762 286 K HA 0.211 4.531 4.320 0.001 0.000 0.272 286 K C -0.845 175.682 176.600 -0.122 0.000 1.093 286 K CA 0.061 56.307 56.287 -0.068 0.000 1.048 286 K CB 1.314 33.770 32.500 -0.073 0.000 1.304 286 K HN -0.001 nan 8.250 nan 0.000 0.511 287 S N 3.778 119.426 115.700 -0.085 0.000 2.537 287 S HA 0.174 4.645 4.470 0.001 0.000 0.286 287 S C -1.622 172.811 174.600 -0.277 0.000 1.299 287 S CA -0.904 57.231 58.200 -0.107 0.000 1.067 287 S CB 0.577 63.806 63.200 0.048 0.000 0.864 287 S HN 0.403 nan 8.310 nan 0.000 0.494 288 P HA 0.050 nan 4.420 nan 0.000 0.234 288 P C -0.431 176.435 177.300 -0.724 0.000 1.167 288 P CA 0.878 63.447 63.100 -0.885 0.000 0.763 288 P CB -0.044 30.722 31.700 -1.555 0.000 0.835 289 Y N -1.839 118.441 120.300 -0.034 0.000 2.500 289 Y HA 0.211 4.762 4.550 0.001 0.000 0.246 289 Y C 1.383 177.304 175.900 0.035 0.000 1.146 289 Y CA -0.627 57.486 58.100 0.020 0.000 1.230 289 Y CB -0.566 37.943 38.460 0.081 0.000 1.214 289 Y HN -0.127 nan 8.280 nan 0.000 0.526 290 S N -0.943 114.812 115.700 0.091 0.000 2.624 290 S HA 0.134 4.605 4.470 0.001 0.000 0.263 290 S C 1.329 175.940 174.600 0.018 0.000 1.287 290 S CA -0.048 58.186 58.200 0.057 0.000 0.990 290 S CB 1.465 64.677 63.200 0.020 0.000 0.950 290 S HN 0.187 nan 8.310 nan 0.000 0.561 291 S N 0.462 116.116 115.700 -0.077 0.000 2.383 291 S HA -0.079 4.392 4.470 0.001 0.000 0.227 291 S C 1.967 176.532 174.600 -0.059 0.000 1.026 291 S CA 1.009 59.083 58.200 -0.210 0.000 0.981 291 S CB -0.704 62.140 63.200 -0.593 0.000 0.818 291 S HN 0.570 nan 8.310 nan 0.000 0.472 292 V N 1.917 121.807 119.914 -0.039 0.000 2.324 292 V HA -0.146 3.975 4.120 0.001 0.000 0.250 292 V C 2.118 178.211 176.094 -0.001 0.000 1.060 292 V CA 1.510 63.805 62.300 -0.009 0.000 1.042 292 V CB -0.410 31.409 31.823 -0.007 0.000 0.650 292 V HN 0.326 nan 8.190 nan 0.000 0.450 293 K N 0.156 120.548 120.400 -0.012 0.000 2.374 293 K HA 0.167 4.488 4.320 0.001 0.000 0.196 293 K C 0.366 176.966 176.600 0.001 0.000 1.023 293 K CA 0.153 56.425 56.287 -0.024 0.000 1.103 293 K CB 0.058 32.514 32.500 -0.073 0.000 0.848 293 K HN 0.484 nan 8.250 nan 0.000 0.528 294 N N 0.982 119.714 118.700 0.054 0.000 2.642 294 N HA 0.132 4.873 4.740 0.001 0.000 0.308 294 N C -2.384 173.269 175.510 0.238 0.000 1.914 294 N CA -1.026 52.106 53.050 0.138 0.000 0.893 294 N CB 1.502 40.087 38.487 0.163 0.000 1.322 294 N HN -0.076 nan 8.380 nan 0.000 0.490 295 P HA -0.001 nan 4.420 nan 0.000 0.218 295 P C 1.398 178.847 177.300 0.248 0.000 1.152 295 P CA 0.823 64.034 63.100 0.186 0.000 0.826 295 P CB 0.483 32.231 31.700 0.082 0.000 0.790 296 A N -0.709 122.230 122.820 0.197 0.000 1.873 296 A HA -0.174 4.146 4.320 0.001 0.000 0.215 296 A C 2.140 179.940 177.584 0.360 0.000 1.186 296 A CA 1.314 53.477 52.037 0.210 0.000 0.616 296 A CB -1.858 17.206 19.000 0.107 0.000 0.823 296 A HN 0.154 nan 8.150 nan 0.000 0.442 297 F N 0.054 120.144 119.950 0.233 0.000 2.102 297 F HA -0.200 4.327 4.527 0.001 0.000 0.298 297 F C 2.211 178.276 175.800 0.440 0.000 1.105 297 F CA 2.397 60.593 58.000 0.326 0.000 1.239 297 F CB -0.488 38.640 39.000 0.214 0.000 0.991 297 F HN 0.452 nan 8.300 nan 0.000 0.474 298 H N -0.646 118.646 119.070 0.369 0.000 2.290 298 H HA -0.243 4.314 4.556 0.001 0.000 0.298 298 H C 2.097 177.514 175.328 0.147 0.000 1.087 298 H CA 2.575 58.765 56.048 0.236 0.000 1.291 298 H CB -0.906 29.019 29.762 0.271 0.000 1.369 298 H HN 0.386 nan 8.280 nan 0.000 0.492 299 F N -0.513 119.521 119.950 0.139 0.000 2.069 299 F HA -0.245 4.282 4.527 0.001 0.000 0.298 299 F C 2.321 178.138 175.800 0.028 0.000 1.113 299 F CA 2.017 60.050 58.000 0.055 0.000 1.214 299 F CB -0.739 38.327 39.000 0.111 0.000 0.978 299 F HN 0.381 nan 8.300 nan 0.000 0.474 300 W N 1.354 122.674 121.300 0.035 0.000 2.333 300 W HA -0.093 4.567 4.660 0.001 0.000 0.316 300 W C 2.367 178.745 176.519 -0.235 0.000 1.215 300 W CA 2.482 59.787 57.345 -0.067 0.000 1.278 300 W CB -1.094 28.388 29.460 0.037 0.000 1.154 300 W HN 0.081 nan 8.180 nan 0.000 0.486 301 G N -0.476 108.069 108.800 -0.426 0.000 2.402 301 G HA2 -0.312 3.648 3.960 0.001 0.000 0.216 301 G HA3 -0.312 3.648 3.960 0.001 0.000 0.216 301 G C 1.362 175.917 174.900 -0.575 0.000 1.162 301 G CA 1.194 45.843 45.100 -0.752 0.000 0.777 301 G HN 0.364 nan 8.290 nan 0.000 0.539 302 Q N -0.721 118.795 119.800 -0.473 0.000 2.311 302 Q HA 0.176 4.516 4.340 0.001 0.000 0.203 302 Q C 2.266 178.027 176.000 -0.398 0.000 0.954 302 Q CA 0.399 55.967 55.803 -0.391 0.000 0.885 302 Q CB -0.147 28.341 28.738 -0.417 0.000 0.963 302 Q HN 0.444 nan 8.270 nan 0.000 0.471 303 L N -0.653 120.258 121.223 -0.519 0.000 2.023 303 L HA -0.101 4.240 4.340 0.001 0.000 0.205 303 L C 1.866 178.508 176.870 -0.380 0.000 1.073 303 L CA 2.074 56.636 54.840 -0.462 0.000 0.745 303 L CB -0.989 40.706 42.059 -0.607 0.000 0.900 303 L HN 0.156 nan 8.230 nan 0.000 0.435 304 T N 0.402 114.656 114.554 -0.500 0.000 2.607 304 T HA -0.276 4.074 4.350 0.001 0.000 0.267 304 T C 1.951 176.372 174.700 -0.465 0.000 1.049 304 T CA 1.755 63.541 62.100 -0.523 0.000 1.162 304 T CB -0.985 67.428 68.868 -0.758 0.000 0.863 304 T HN 0.540 nan 8.240 nan 0.000 0.424 305 A N 1.373 123.913 122.820 -0.466 0.000 1.915 305 A HA -0.165 4.155 4.320 0.001 0.000 0.220 305 A C 2.304 179.726 177.584 -0.271 0.000 1.198 305 A CA 2.073 53.882 52.037 -0.380 0.000 0.647 305 A CB -1.030 17.793 19.000 -0.294 0.000 0.825 305 A HN 0.434 nan 8.150 nan 0.000 0.456 306 L N -0.898 120.189 121.223 -0.226 0.000 2.027 306 L HA -0.100 4.241 4.340 0.001 0.000 0.206 306 L C 2.116 178.888 176.870 -0.164 0.000 1.074 306 L CA 1.591 56.336 54.840 -0.159 0.000 0.745 306 L CB -0.464 41.518 42.059 -0.128 0.000 0.898 306 L HN 0.266 nan 8.230 nan 0.000 0.433 307 L N -0.527 120.584 121.223 -0.185 0.000 2.129 307 L HA -0.199 4.141 4.340 0.001 0.000 0.212 307 L C 2.183 178.965 176.870 -0.147 0.000 1.087 307 L CA 1.289 56.031 54.840 -0.163 0.000 0.757 307 L CB -1.532 40.438 42.059 -0.149 0.000 0.896 307 L HN 0.312 nan 8.230 nan 0.000 0.434 308 L N -0.854 120.250 121.223 -0.198 0.000 2.627 308 L HA 0.035 4.376 4.340 0.001 0.000 0.233 308 L C 1.072 177.836 176.870 -0.176 0.000 1.144 308 L CA 0.567 55.286 54.840 -0.202 0.000 0.892 308 L CB -1.067 40.805 42.059 -0.313 0.000 1.039 308 L HN 0.341 nan 8.230 nan 0.000 0.442 309 R N -1.385 119.022 120.500 -0.156 0.000 3.701 309 R HA -0.134 4.207 4.340 0.001 0.000 0.350 309 R C 0.489 176.730 176.300 -0.098 0.000 1.134 309 R CA 0.696 56.723 56.100 -0.123 0.000 0.884 309 R CB -1.906 28.325 30.300 -0.115 0.000 1.505 309 R HN 0.283 nan 8.270 nan 0.000 0.500 310 S N -0.543 115.098 115.700 -0.097 0.000 2.562 310 S HA 0.151 4.621 4.470 0.001 0.000 0.281 310 S C 1.588 176.181 174.600 -0.012 0.000 1.333 310 S CA 0.487 58.676 58.200 -0.018 0.000 1.052 310 S CB 1.004 64.237 63.200 0.056 0.000 0.884 310 S HN 0.327 nan 8.310 nan 0.000 0.506 311 T N 3.368 117.925 114.554 0.006 0.000 3.040 311 T HA 0.154 4.505 4.350 0.001 0.000 0.252 311 T C 1.785 176.471 174.700 -0.022 0.000 1.064 311 T CA -0.095 61.995 62.100 -0.016 0.000 1.110 311 T CB -0.124 68.732 68.868 -0.020 0.000 0.921 311 T HN 0.618 nan 8.240 nan 0.000 0.480 312 R N 1.742 122.225 120.500 -0.030 0.000 2.097 312 R HA -0.003 4.337 4.340 0.001 0.000 0.236 312 R C 2.947 179.218 176.300 -0.048 0.000 1.135 312 R CA 1.675 57.727 56.100 -0.080 0.000 0.934 312 R CB -0.861 29.297 30.300 -0.237 0.000 0.846 312 R HN 0.463 nan 8.270 nan 0.000 0.431 313 A N 1.175 123.980 122.820 -0.025 0.000 1.986 313 A HA -0.239 4.082 4.320 0.001 0.000 0.220 313 A C 2.094 179.654 177.584 -0.039 0.000 1.171 313 A CA 1.596 53.605 52.037 -0.047 0.000 0.640 313 A CB -0.635 18.325 19.000 -0.068 0.000 0.811 313 A HN 0.326 nan 8.150 nan 0.000 0.451 314 R N -0.433 120.050 120.500 -0.029 0.000 2.190 314 R HA -0.234 4.106 4.340 0.001 0.000 0.255 314 R C 0.582 176.881 176.300 -0.002 0.000 1.143 314 R CA 2.134 58.224 56.100 -0.017 0.000 0.965 314 R CB -0.219 30.071 30.300 -0.018 0.000 0.889 314 R HN 0.526 nan 8.270 nan 0.000 0.448 315 N N -0.613 118.086 118.700 -0.001 0.000 2.238 315 N HA 0.153 4.894 4.740 0.001 0.000 0.222 315 N C -0.899 174.631 175.510 0.034 0.000 1.133 315 N CA 0.372 53.431 53.050 0.015 0.000 0.854 315 N CB 1.198 39.690 38.487 0.008 0.000 1.041 315 N HN 0.230 nan 8.380 nan 0.000 0.510 316 A N 1.442 124.281 122.820 0.032 0.000 2.407 316 A HA 0.226 4.547 4.320 0.001 0.000 0.248 316 A C 0.869 178.521 177.584 0.114 0.000 1.082 316 A CA -0.492 51.590 52.037 0.075 0.000 0.785 316 A CB 0.428 19.439 19.000 0.018 0.000 1.020 316 A HN 0.301 nan 8.150 nan 0.000 0.489 317 R N 2.389 122.994 120.500 0.174 0.000 2.491 317 R HA 0.097 4.438 4.340 0.001 0.000 0.283 317 R C -0.371 176.063 176.300 0.223 0.000 1.072 317 R CA -0.007 56.195 56.100 0.171 0.000 1.048 317 R CB 0.374 30.765 30.300 0.152 0.000 0.983 317 R HN 0.779 nan 8.270 nan 0.000 0.450 318 Q N 4.877 124.794 119.800 0.196 0.000 2.337 318 Q HA 0.269 4.610 4.340 0.001 0.000 0.255 318 Q C -2.108 174.028 176.000 0.226 0.000 0.997 318 Q CA -1.962 53.989 55.803 0.247 0.000 0.925 318 Q CB 1.061 29.904 28.738 0.176 0.000 1.212 318 Q HN 0.468 nan 8.270 nan 0.000 0.436 319 P HA 0.084 nan 4.420 nan 0.000 0.272 319 P C -1.174 176.223 177.300 0.161 0.000 1.254 319 P CA -0.145 63.063 63.100 0.180 0.000 0.795 319 P CB 0.641 32.445 31.700 0.173 0.000 1.022 320 D N -0.176 120.276 120.400 0.088 0.000 2.269 320 D HA 0.229 4.870 4.640 0.001 0.000 0.244 320 D C -0.401 175.870 176.300 -0.049 0.000 0.992 320 D CA 0.019 54.057 54.000 0.064 0.000 0.894 320 D CB 0.381 41.218 40.800 0.062 0.000 1.248 320 D HN 0.358 nan 8.370 nan 0.000 0.468 321 D N 0.263 120.599 120.400 -0.106 0.000 2.775 321 D HA -0.144 4.497 4.640 0.001 0.000 0.235 321 D C -0.162 175.997 176.300 -0.234 0.000 1.120 321 D CA 0.610 54.524 54.000 -0.143 0.000 0.708 321 D CB -1.424 39.336 40.800 -0.067 0.000 1.084 321 D HN 0.476 nan 8.370 nan 0.000 0.434 322 I N -3.528 116.758 120.570 -0.472 0.000 3.042 322 I HA 0.471 4.641 4.170 0.001 0.000 0.310 322 I C 0.018 175.722 176.117 -0.688 0.000 1.117 322 I CA -1.174 59.827 61.300 -0.498 0.000 1.003 322 I CB 1.741 39.462 38.000 -0.464 0.000 1.228 322 I HN -0.272 nan 8.210 nan 0.000 0.443 323 E N 2.852 122.813 120.200 -0.398 0.000 1.802 323 E HA 0.153 4.504 4.350 0.001 0.000 0.265 323 E C -0.401 176.072 176.600 -0.213 0.000 1.168 323 E CA -0.180 56.067 56.400 -0.255 0.000 1.033 323 E CB -0.178 29.464 29.700 -0.096 0.000 1.095 323 E HN 0.591 nan 8.360 nan 0.000 0.436 324 Y N 1.366 121.568 120.300 -0.164 0.000 2.102 324 Y HA -0.347 4.203 4.550 0.001 0.000 0.280 324 Y C 3.028 178.972 175.900 0.075 0.000 1.178 324 Y CA 1.618 59.588 58.100 -0.218 0.000 1.146 324 Y CB -0.541 37.821 38.460 -0.162 0.000 0.968 324 Y HN 0.489 nan 8.280 nan 0.000 0.504 325 T N -3.411 111.301 114.554 0.262 0.000 2.652 325 T HA -0.252 4.099 4.350 0.001 0.000 0.267 325 T C 2.081 176.920 174.700 0.231 0.000 1.039 325 T CA 1.548 63.793 62.100 0.242 0.000 1.153 325 T CB -0.991 67.978 68.868 0.169 0.000 0.863 325 T HN 0.260 nan 8.240 nan 0.000 0.428 326 S N 0.487 116.289 115.700 0.170 0.000 2.368 326 S HA 0.004 4.474 4.470 0.001 0.000 0.225 326 S C 1.987 176.716 174.600 0.215 0.000 1.030 326 S CA 0.681 58.980 58.200 0.164 0.000 0.999 326 S CB -0.573 62.687 63.200 0.099 0.000 0.844 326 S HN 0.296 nan 8.310 nan 0.000 0.459 327 L N 1.240 122.605 121.223 0.237 0.000 2.017 327 L HA -0.042 4.298 4.340 0.001 0.000 0.208 327 L C 2.824 179.998 176.870 0.506 0.000 1.073 327 L CA 2.096 57.160 54.840 0.373 0.000 0.745 327 L CB -2.003 40.301 42.059 0.410 0.000 0.894 327 L HN 0.361 nan 8.230 nan 0.000 0.432 328 T N -1.882 112.996 114.554 0.540 0.000 2.746 328 T HA -0.207 4.144 4.350 0.001 0.000 0.267 328 T C 2.029 176.989 174.700 0.434 0.000 1.039 328 T CA 2.095 64.526 62.100 0.552 0.000 1.142 328 T CB -0.094 69.175 68.868 0.669 0.000 0.866 328 T HN 0.481 nan 8.240 nan 0.000 0.444 329 T N 0.207 114.980 114.554 0.365 0.000 2.867 329 T HA 0.107 4.457 4.350 0.001 0.000 0.268 329 T C 2.093 176.915 174.700 0.205 0.000 1.057 329 T CA 1.629 63.905 62.100 0.293 0.000 1.136 329 T CB -0.660 68.382 68.868 0.291 0.000 0.874 329 T HN 0.419 nan 8.240 nan 0.000 0.466 330 A N 1.180 124.151 122.820 0.252 0.000 1.858 330 A HA 0.207 4.528 4.320 0.001 0.000 0.216 330 A C 2.762 180.567 177.584 0.369 0.000 1.190 330 A CA 1.883 54.093 52.037 0.288 0.000 0.617 330 A CB -1.672 17.536 19.000 0.346 0.000 0.827 330 A HN 0.625 nan 8.150 nan 0.000 0.443 331 G N -0.491 108.534 108.800 0.376 0.000 2.469 331 G HA2 -0.222 3.739 3.960 0.001 0.000 0.220 331 G HA3 -0.222 3.739 3.960 0.001 0.000 0.220 331 G C 1.581 176.505 174.900 0.040 0.000 1.136 331 G CA 1.034 46.202 45.100 0.115 0.000 0.759 331 G HN 0.422 nan 8.290 nan 0.000 0.562 332 L N -0.620 120.663 121.223 0.099 0.000 2.027 332 L HA -0.004 4.337 4.340 0.001 0.000 0.206 332 L C 2.758 179.636 176.870 0.013 0.000 1.074 332 L CA 0.919 55.773 54.840 0.022 0.000 0.745 332 L CB -0.247 41.860 42.059 0.079 0.000 0.898 332 L HN 0.266 nan 8.230 nan 0.000 0.433 333 L N -0.938 120.322 121.223 0.062 0.000 2.013 333 L HA -0.317 4.023 4.340 0.001 0.000 0.212 333 L C 2.419 179.265 176.870 -0.039 0.000 1.073 333 L CA 1.897 56.784 54.840 0.078 0.000 0.753 333 L CB -0.892 41.207 42.059 0.067 0.000 0.890 333 L HN 0.270 nan 8.230 nan 0.000 0.432 334 Y N 0.101 120.277 120.300 -0.207 0.000 2.145 334 Y HA -0.194 4.356 4.550 0.001 0.000 0.286 334 Y C 2.411 177.893 175.900 -0.698 0.000 1.145 334 Y CA 1.300 59.010 58.100 -0.648 0.000 1.148 334 Y CB -0.986 37.245 38.460 -0.382 0.000 0.981 334 Y HN 0.262 nan 8.280 nan 0.000 0.507 335 A N -0.765 121.808 122.820 -0.412 0.000 1.902 335 A HA -0.262 4.058 4.320 0.001 0.000 0.217 335 A C 2.312 179.616 177.584 -0.467 0.000 1.181 335 A CA 1.586 53.352 52.037 -0.451 0.000 0.623 335 A CB -1.681 17.158 19.000 -0.269 0.000 0.818 335 A HN 0.666 nan 8.150 nan 0.000 0.443 336 Y N 0.335 120.281 120.300 -0.590 0.000 2.224 336 Y HA -0.124 4.426 4.550 0.001 0.000 0.289 336 Y C 2.580 177.980 175.900 -0.832 0.000 1.146 336 Y CA 1.207 58.826 58.100 -0.801 0.000 1.182 336 Y CB -0.146 38.025 38.460 -0.482 0.000 0.983 336 Y HN 0.355 nan 8.280 nan 0.000 0.524 337 A N -0.799 121.392 122.820 -1.048 0.000 1.854 337 A HA -0.134 4.186 4.320 0.001 0.000 0.214 337 A C 2.269 179.339 177.584 -0.857 0.000 1.192 337 A CA 1.661 52.793 52.037 -1.508 0.000 0.611 337 A CB -1.246 16.580 19.000 -1.957 0.000 0.832 337 A HN 0.311 nan 8.150 nan 0.000 0.442 338 V N -0.071 119.406 119.914 -0.729 0.000 2.427 338 V HA -0.148 3.973 4.120 0.001 0.000 0.248 338 V C 2.671 178.526 176.094 -0.399 0.000 1.051 338 V CA 1.966 63.958 62.300 -0.514 0.000 1.048 338 V CB -0.953 30.523 31.823 -0.579 0.000 0.666 338 V HN 0.629 nan 8.190 nan 0.000 0.456 339 G N -1.335 107.195 108.800 -0.450 0.000 2.484 339 G HA2 -0.149 3.812 3.960 0.001 0.000 0.218 339 G HA3 -0.149 3.812 3.960 0.001 0.000 0.218 339 G C 1.750 176.472 174.900 -0.298 0.000 1.130 339 G CA 1.056 45.985 45.100 -0.286 0.000 0.784 339 G HN 0.533 nan 8.290 nan 0.000 0.543 340 S N 0.707 116.121 115.700 -0.477 0.000 2.327 340 S HA 0.036 4.507 4.470 0.001 0.000 0.213 340 S C 1.466 175.953 174.600 -0.187 0.000 1.032 340 S CA 0.215 58.206 58.200 -0.349 0.000 0.960 340 S CB -0.079 62.834 63.200 -0.477 0.000 0.900 340 S HN 0.226 nan 8.310 nan 0.000 0.469 341 S N 2.721 118.323 115.700 -0.163 0.000 2.686 341 S HA 0.508 4.979 4.470 0.001 0.000 0.324 341 S C 0.078 174.619 174.600 -0.098 0.000 1.172 341 S CA -0.556 57.598 58.200 -0.076 0.000 1.127 341 S CB -0.011 63.191 63.200 0.004 0.000 1.338 341 S HN 0.545 nan 8.310 nan 0.000 0.547 342 A N 3.010 125.782 122.820 -0.080 0.000 2.407 342 A HA 0.254 4.575 4.320 0.001 0.000 0.248 342 A C 1.031 178.581 177.584 -0.056 0.000 1.082 342 A CA -0.596 51.398 52.037 -0.071 0.000 0.785 342 A CB 0.248 19.215 19.000 -0.055 0.000 1.020 342 A HN 0.633 nan 8.150 nan 0.000 0.489 343 D N 0.616 120.982 120.400 -0.056 0.000 2.088 343 D HA -0.070 4.570 4.640 0.001 0.000 0.196 343 D C 0.471 176.748 176.300 -0.038 0.000 0.983 343 D CA 1.033 55.006 54.000 -0.045 0.000 0.846 343 D CB -0.325 40.446 40.800 -0.047 0.000 0.992 343 D HN 0.465 nan 8.370 nan 0.000 0.448 344 L N 0.216 121.417 121.223 -0.036 0.000 3.244 344 L HA -0.188 4.153 4.340 0.001 0.000 0.589 344 L C -0.473 176.379 176.870 -0.030 0.000 1.005 344 L CA 0.142 54.965 54.840 -0.029 0.000 1.258 344 L CB -1.792 40.251 42.059 -0.027 0.000 1.311 344 L HN 0.241 nan 8.230 nan 0.000 0.677 345 A N 4.124 126.926 122.820 -0.030 0.000 2.549 345 A HA 0.576 4.896 4.320 0.001 0.000 0.297 345 A C -0.216 177.349 177.584 -0.030 0.000 1.061 345 A CA -0.589 51.429 52.037 -0.032 0.000 0.690 345 A CB 1.778 20.753 19.000 -0.042 0.000 1.287 345 A HN 0.613 nan 8.150 nan 0.000 0.402 346 Q N 0.502 120.290 119.800 -0.021 0.000 2.330 346 Q HA 0.170 4.511 4.340 0.001 0.000 0.279 346 Q C 0.122 176.078 176.000 -0.074 0.000 1.024 346 Q CA 0.122 55.915 55.803 -0.016 0.000 0.900 346 Q CB 0.585 29.328 28.738 0.009 0.000 1.221 346 Q HN 0.702 nan 8.270 nan 0.000 0.396 347 Q N 2.912 122.642 119.800 -0.116 0.000 2.442 347 Q HA 0.190 4.530 4.340 0.001 0.000 0.228 347 Q C -0.421 175.209 176.000 -0.618 0.000 0.902 347 Q CA 0.827 56.391 55.803 -0.399 0.000 0.933 347 Q CB 0.685 29.112 28.738 -0.518 0.000 1.071 347 Q HN 0.526 nan 8.270 nan 0.000 0.562 348 F N 0.014 119.967 119.950 0.005 0.000 2.593 348 F HA 0.549 5.077 4.527 0.001 0.000 0.320 348 F C 0.258 176.061 175.800 0.005 0.000 1.060 348 F CA -1.086 56.916 58.000 0.004 0.000 0.940 348 F CB 1.754 40.754 39.000 0.000 0.000 1.268 348 F HN 0.049 nan 8.300 nan 0.000 0.475 349 C N -1.299 118.121 119.300 0.200 0.000 3.293 349 C HA 0.840 5.300 4.460 0.001 0.000 0.362 349 C C -0.862 174.177 174.990 0.082 0.000 1.539 349 C CA -0.952 58.130 59.018 0.107 0.000 1.201 349 C CB 1.419 29.198 27.740 0.065 0.000 1.770 349 C HN 0.634 nan 8.230 nan 0.000 0.440 350 V N 1.564 121.509 119.914 0.051 0.000 2.647 350 V HA 0.641 4.761 4.120 0.001 0.000 0.305 350 V C 1.239 177.347 176.094 0.024 0.000 1.162 350 V CA 0.611 62.931 62.300 0.035 0.000 1.248 350 V CB -0.239 31.599 31.823 0.025 0.000 1.508 350 V HN 2.235 nan 8.190 nan 0.000 0.647 351 G N 1.620 110.434 108.800 0.023 0.000 2.153 351 G HA2 -0.253 3.707 3.960 0.001 0.000 0.252 351 G HA3 -0.253 3.707 3.960 0.001 0.000 0.252 351 G C -0.129 174.777 174.900 0.010 0.000 0.994 351 G CA 0.541 45.648 45.100 0.013 0.000 0.698 351 G HN 0.744 nan 8.290 nan 0.000 0.521 352 D N 0.073 120.484 120.400 0.018 0.000 2.363 352 D HA 0.452 5.093 4.640 0.001 0.000 0.258 352 D C 0.018 176.333 176.300 0.026 0.000 1.259 352 D CA -0.672 53.339 54.000 0.018 0.000 0.921 352 D CB -0.001 40.811 40.800 0.020 0.000 1.201 352 D HN 0.181 nan 8.370 nan 0.000 0.524 353 N N 1.596 120.310 118.700 0.023 0.000 2.489 353 N HA 0.331 5.071 4.740 0.001 0.000 0.284 353 N C -0.588 174.954 175.510 0.054 0.000 1.158 353 N CA -0.609 52.463 53.050 0.037 0.000 0.965 353 N CB 1.364 39.871 38.487 0.034 0.000 1.195 353 N HN 0.176 nan 8.380 nan 0.000 0.506 354 K N 1.529 121.971 120.400 0.070 0.000 2.206 354 K HA 0.243 4.563 4.320 0.001 0.000 0.264 354 K C -1.501 175.194 176.600 0.158 0.000 0.967 354 K CA -0.365 55.975 56.287 0.088 0.000 0.844 354 K CB 0.692 33.224 32.500 0.053 0.000 1.099 354 K HN 0.645 nan 8.250 nan 0.000 0.441 355 Y N 2.314 122.611 120.300 -0.006 0.000 2.341 355 Y HA 0.041 4.591 4.550 0.001 0.000 0.337 355 Y C 1.575 177.471 175.900 -0.006 0.000 1.014 355 Y CA -0.172 57.924 58.100 -0.007 0.000 1.111 355 Y CB 1.987 40.444 38.460 -0.006 0.000 1.194 355 Y HN 0.852 nan 8.280 nan 0.000 0.462 356 T N 4.775 119.158 114.554 -0.284 0.000 2.746 356 T HA 0.007 4.358 4.350 0.001 0.000 0.267 356 T C -1.801 172.798 174.700 -0.168 0.000 1.039 356 T CA 0.449 62.425 62.100 -0.206 0.000 1.142 356 T CB -0.734 68.010 68.868 -0.207 0.000 0.866 356 T HN 0.382 nan 8.240 nan 0.000 0.444 357 P HA 0.310 nan 4.420 nan 0.000 0.270 357 P C -1.114 176.189 177.300 0.005 0.000 1.242 357 P CA -0.060 62.984 63.100 -0.093 0.000 0.768 357 P CB 0.479 32.131 31.700 -0.080 0.000 0.820 366 T N 0.624 115.211 114.554 0.055 0.000 3.087 366 T HA 0.278 4.628 4.350 0.001 0.000 0.237 366 T C 1.145 175.897 174.700 0.086 0.000 0.990 366 T CA 0.800 62.932 62.100 0.052 0.000 1.160 366 T CB -0.245 68.641 68.868 0.030 0.000 0.923 366 T HN 0.301 nan 8.240 nan 0.000 0.442 367 N N 2.263 121.024 118.700 0.101 0.000 2.421 367 N HA 0.273 5.014 4.740 0.001 0.000 0.201 367 N C 0.141 175.871 175.510 0.366 0.000 1.198 367 N CA 0.080 53.226 53.050 0.161 0.000 0.838 367 N CB 0.038 38.579 38.487 0.089 0.000 1.011 367 N HN 0.529 nan 8.380 nan 0.000 0.463 368 A N 2.393 125.367 122.820 0.256 0.000 2.488 368 A HA 0.236 4.556 4.320 0.001 0.000 0.249 368 A C -1.830 175.840 177.584 0.143 0.000 1.083 368 A CA -0.876 51.273 52.037 0.187 0.000 0.768 368 A CB -0.002 19.037 19.000 0.065 0.000 1.017 368 A HN 0.052 nan 8.150 nan 0.000 0.496 369 P HA 0.228 nan 4.420 nan 0.000 0.270 369 P C -2.598 174.154 177.300 -0.913 0.000 1.223 369 P CA -1.072 61.381 63.100 -1.078 0.000 0.785 369 P CB -0.522 30.644 31.700 -0.891 0.000 0.923 370 P HA -0.047 nan 4.420 nan 0.000 0.268 370 P C 1.423 178.409 177.300 -0.523 0.000 1.208 370 P CA -0.008 62.552 63.100 -0.900 0.000 0.777 370 P CB 0.220 31.132 31.700 -1.313 0.000 0.875 371 Q N 1.026 120.670 119.800 -0.262 0.000 2.029 371 Q HA -0.169 4.171 4.340 0.001 0.000 0.209 371 Q C 1.027 177.024 176.000 -0.006 0.000 0.999 371 Q CA 2.112 57.849 55.803 -0.110 0.000 0.857 371 Q CB -1.053 27.640 28.738 -0.075 0.000 0.926 371 Q HN 0.541 nan 8.270 nan 0.000 0.415 372 G N -0.185 108.663 108.800 0.080 0.000 3.356 372 G HA2 0.464 4.425 3.960 0.001 0.000 0.178 372 G HA3 0.464 4.425 3.960 0.001 0.000 0.178 372 G C 0.131 175.280 174.900 0.414 0.000 1.175 372 G CA -0.641 44.566 45.100 0.178 0.000 0.840 372 G HN 0.172 nan 8.290 nan 0.000 0.658 373 R N 0.041 120.752 120.500 0.351 0.000 2.659 373 R HA 0.232 4.573 4.340 0.001 0.000 0.418 373 R C -1.015 175.630 176.300 0.574 0.000 1.076 373 R CA -0.222 56.120 56.100 0.403 0.000 1.093 373 R CB 0.747 31.152 30.300 0.175 0.000 1.400 373 R HN 0.484 nan 8.270 nan 0.000 0.583 374 D N -0.248 120.448 120.400 0.494 0.000 2.264 374 D HA 0.050 4.690 4.640 0.001 0.000 0.250 374 D C 1.430 177.897 176.300 0.278 0.000 1.113 374 D CA -0.331 53.862 54.000 0.322 0.000 0.871 374 D CB 1.568 42.469 40.800 0.168 0.000 1.167 374 D HN -0.195 nan 8.370 nan 0.000 0.447 375 V N 3.349 123.170 119.914 -0.156 0.000 2.332 375 V HA -0.232 3.888 4.120 0.001 0.000 0.248 375 V C 2.304 178.257 176.094 -0.235 0.000 1.055 375 V CA 1.396 63.286 62.300 -0.682 0.000 1.038 375 V CB -0.738 30.498 31.823 -0.979 0.000 0.651 375 V HN 0.613 nan 8.190 nan 0.000 0.450 376 V N -0.343 119.507 119.914 -0.106 0.000 2.407 376 V HA -0.210 3.911 4.120 0.001 0.000 0.248 376 V C 2.596 178.711 176.094 0.034 0.000 1.055 376 V CA 1.875 64.155 62.300 -0.034 0.000 1.049 376 V CB -0.661 31.147 31.823 -0.025 0.000 0.662 376 V HN 0.552 nan 8.190 nan 0.000 0.455 377 E N -0.906 119.324 120.200 0.051 0.000 2.077 377 E HA -0.229 4.122 4.350 0.001 0.000 0.193 377 E C 2.066 178.677 176.600 0.019 0.000 0.989 377 E CA 1.690 58.092 56.400 0.004 0.000 0.800 377 E CB -0.165 29.498 29.700 -0.062 0.000 0.746 377 E HN 0.772 nan 8.360 nan 0.000 0.452 378 W N 0.935 122.304 121.300 0.115 0.000 2.409 378 W HA -0.022 4.639 4.660 0.001 0.000 0.299 378 W C 2.269 178.972 176.519 0.307 0.000 1.203 378 W CA 0.282 57.769 57.345 0.237 0.000 1.298 378 W CB -0.521 29.123 29.460 0.308 0.000 1.127 378 W HN 0.030 nan 8.180 nan 0.000 0.528 379 L N -0.088 121.330 121.223 0.326 0.000 2.042 379 L HA -0.171 4.170 4.340 0.001 0.000 0.210 379 L C 2.669 179.704 176.870 0.275 0.000 1.076 379 L CA 1.687 56.678 54.840 0.252 0.000 0.749 379 L CB -1.344 40.762 42.059 0.079 0.000 0.893 379 L HN 0.144 nan 8.230 nan 0.000 0.432 380 G N -1.276 107.647 108.800 0.204 0.000 2.422 380 G HA2 -0.327 3.633 3.960 0.001 0.000 0.218 380 G HA3 -0.327 3.633 3.960 0.001 0.000 0.218 380 G C 1.282 176.303 174.900 0.202 0.000 1.146 380 G CA 0.525 45.719 45.100 0.156 0.000 0.769 380 G HN 0.518 nan 8.290 nan 0.000 0.547 381 W N 0.346 121.692 121.300 0.077 0.000 2.388 381 W HA 0.060 4.721 4.660 0.001 0.000 0.294 381 W C 1.982 178.624 176.519 0.206 0.000 1.212 381 W CA 0.962 58.355 57.345 0.079 0.000 1.271 381 W CB -0.242 29.205 29.460 -0.022 0.000 1.126 381 W HN 0.107 nan 8.180 nan 0.000 0.535 382 F N 1.499 121.610 119.950 0.268 0.000 2.206 382 F HA -0.114 4.414 4.527 0.001 0.000 0.298 382 F C 2.323 178.105 175.800 -0.030 0.000 1.090 382 F CA 1.868 59.935 58.000 0.111 0.000 1.323 382 F CB -0.528 38.652 39.000 0.301 0.000 1.028 382 F HN -0.196 nan 8.300 nan 0.000 0.492 383 E N 0.169 120.398 120.200 0.050 0.000 2.023 383 E HA -0.244 4.107 4.350 0.001 0.000 0.196 383 E C 1.740 178.230 176.600 -0.184 0.000 1.003 383 E CA 1.618 57.978 56.400 -0.067 0.000 0.809 383 E CB -0.711 28.996 29.700 0.013 0.000 0.755 383 E HN 0.435 nan 8.360 nan 0.000 0.449 384 D N 0.524 120.818 120.400 -0.177 0.000 2.403 384 D HA -0.111 4.529 4.640 0.001 0.000 0.227 384 D C 0.715 176.805 176.300 -0.351 0.000 0.995 384 D CA 0.658 54.523 54.000 -0.225 0.000 0.928 384 D CB 0.083 40.772 40.800 -0.185 0.000 0.887 384 D HN 0.052 nan 8.370 nan 0.000 0.529 385 Q N 0.290 119.801 119.800 -0.482 0.000 2.201 385 Q HA 0.129 4.469 4.340 0.001 0.000 0.236 385 Q C -0.349 175.375 176.000 -0.460 0.000 0.857 385 Q CA -0.245 55.237 55.803 -0.535 0.000 1.025 385 Q CB -0.221 28.056 28.738 -0.768 0.000 1.124 385 Q HN 0.065 nan 8.270 nan 0.000 0.473 386 N N 1.510 119.996 118.700 -0.355 0.000 2.725 386 N HA -0.248 4.493 4.740 0.001 0.000 0.249 386 N C -0.805 174.495 175.510 -0.351 0.000 1.103 386 N CA 0.930 53.814 53.050 -0.276 0.000 0.707 386 N CB -0.568 37.805 38.487 -0.189 0.000 1.043 386 N HN 0.400 nan 8.380 nan 0.000 0.553 387 R N -2.120 118.028 120.500 -0.587 0.000 3.627 387 R HA -0.197 4.144 4.340 0.001 0.000 0.281 387 R C -0.439 175.499 176.300 -0.603 0.000 1.140 387 R CA 1.202 56.867 56.100 -0.725 0.000 0.761 387 R CB -1.551 28.640 30.300 -0.183 0.000 1.181 387 R HN 0.469 nan 8.270 nan 0.000 0.472 388 K N 0.623 120.626 120.400 -0.662 0.000 2.427 388 K HA 0.379 4.700 4.320 0.001 0.000 0.252 388 K C -2.466 174.121 176.600 -0.022 0.000 0.931 388 K CA -1.960 54.226 56.287 -0.167 0.000 0.793 388 K CB 2.865 35.315 32.500 -0.083 0.000 1.211 388 K HN -0.202 nan 8.250 nan 0.000 0.426 389 P HA -0.034 nan 4.420 nan 0.000 0.267 389 P C 0.002 177.407 177.300 0.174 0.000 1.209 389 P CA 0.015 63.336 63.100 0.369 0.000 0.763 389 P CB 0.079 31.979 31.700 0.333 0.000 0.816 390 T N 2.204 116.857 114.554 0.164 0.000 2.724 390 T HA 0.064 4.415 4.350 0.001 0.000 0.324 390 T C -1.185 173.558 174.700 0.071 0.000 1.071 390 T CA -0.995 61.166 62.100 0.102 0.000 1.061 390 T CB -0.777 68.209 68.868 0.197 0.000 0.990 390 T HN 0.310 nan 8.240 nan 0.000 0.543 391 P HA -0.114 nan 4.420 nan 0.000 0.217 391 P C 1.264 178.597 177.300 0.054 0.000 1.150 391 P CA 1.085 64.221 63.100 0.061 0.000 0.832 391 P CB 0.017 31.754 31.700 0.062 0.000 0.787 392 D N 0.320 120.762 120.400 0.070 0.000 2.117 392 D HA -0.124 4.516 4.640 0.001 0.000 0.197 392 D C 2.003 178.258 176.300 -0.075 0.000 0.987 392 D CA 1.418 55.467 54.000 0.083 0.000 0.829 392 D CB -0.225 40.704 40.800 0.215 0.000 0.961 392 D HN 0.178 nan 8.370 nan 0.000 0.460 393 M N -1.306 118.066 119.600 -0.380 0.000 2.349 393 M HA -0.020 4.460 4.480 0.001 0.000 0.266 393 M C 2.132 178.313 176.300 -0.198 0.000 1.076 393 M CA 0.819 55.691 55.300 -0.713 0.000 1.126 393 M CB -0.346 31.614 32.600 -1.066 0.000 1.392 393 M HN -0.138 nan 8.290 nan 0.000 0.440 394 M N 1.393 120.959 119.600 -0.058 0.000 2.175 394 M HA -0.107 4.373 4.480 0.001 0.000 0.264 394 M C 2.208 178.528 176.300 0.034 0.000 1.063 394 M CA 1.891 57.214 55.300 0.037 0.000 1.119 394 M CB -0.481 32.181 32.600 0.103 0.000 1.377 394 M HN 0.379 nan 8.290 nan 0.000 0.415 395 Q N -1.507 118.317 119.800 0.040 0.000 2.224 395 Q HA -0.169 4.172 4.340 0.001 0.000 0.203 395 Q C 1.846 177.874 176.000 0.046 0.000 0.970 395 Q CA 1.583 57.415 55.803 0.048 0.000 0.865 395 Q CB -0.481 28.296 28.738 0.064 0.000 0.922 395 Q HN 0.680 nan 8.270 nan 0.000 0.445 396 Y N -0.394 119.873 120.300 -0.054 0.000 2.163 396 Y HA -0.124 4.426 4.550 0.001 0.000 0.288 396 Y C 1.978 177.806 175.900 -0.120 0.000 1.136 396 Y CA 1.656 59.733 58.100 -0.037 0.000 1.147 396 Y CB -0.446 38.047 38.460 0.054 0.000 0.987 396 Y HN 0.166 nan 8.280 nan 0.000 0.509 397 A N 0.282 123.058 122.820 -0.074 0.000 1.933 397 A HA -0.199 4.122 4.320 0.001 0.000 0.218 397 A C 2.257 179.698 177.584 -0.239 0.000 1.175 397 A CA 1.858 53.685 52.037 -0.349 0.000 0.628 397 A CB -0.725 17.763 19.000 -0.854 0.000 0.814 397 A HN 0.529 nan 8.150 nan 0.000 0.444 398 K N -0.401 119.944 120.400 -0.092 0.000 1.973 398 K HA -0.157 4.163 4.320 0.001 0.000 0.212 398 K C 2.286 178.838 176.600 -0.080 0.000 1.047 398 K CA 1.490 57.767 56.287 -0.018 0.000 0.937 398 K CB -0.246 32.264 32.500 0.018 0.000 0.721 398 K HN 0.392 nan 8.250 nan 0.000 0.440 399 R N -0.088 120.337 120.500 -0.125 0.000 2.154 399 R HA -0.190 4.151 4.340 0.001 0.000 0.248 399 R C 2.291 178.469 176.300 -0.203 0.000 1.155 399 R CA 1.397 57.402 56.100 -0.158 0.000 0.979 399 R CB -0.379 29.805 30.300 -0.192 0.000 0.869 399 R HN 0.314 nan 8.270 nan 0.000 0.452 400 A N 0.499 123.151 122.820 -0.279 0.000 1.929 400 A HA -0.101 4.219 4.320 0.001 0.000 0.216 400 A C 2.275 179.770 177.584 -0.148 0.000 1.176 400 A CA 1.640 53.517 52.037 -0.267 0.000 0.628 400 A CB -0.272 18.527 19.000 -0.335 0.000 0.816 400 A HN 0.269 nan 8.150 nan 0.000 0.444 401 V N -1.875 117.982 119.914 -0.096 0.000 2.795 401 V HA 0.177 4.298 4.120 0.001 0.000 0.243 401 V C 1.358 177.438 176.094 -0.023 0.000 1.069 401 V CA 0.550 62.832 62.300 -0.031 0.000 1.089 401 V CB -1.365 30.486 31.823 0.047 0.000 0.756 401 V HN 0.567 nan 8.190 nan 0.000 0.471 402 M N 1.724 121.307 119.600 -0.027 0.000 2.245 402 M HA 0.323 4.804 4.480 0.001 0.000 0.312 402 M C 1.173 177.453 176.300 -0.033 0.000 1.070 402 M CA 1.141 56.427 55.300 -0.023 0.000 1.162 402 M CB -0.026 32.560 32.600 -0.023 0.000 1.448 402 M HN 0.890 nan 8.290 nan 0.000 0.446 403 S N -0.700 114.985 115.700 -0.026 0.000 3.270 403 S HA -0.162 4.309 4.470 0.001 0.000 0.293 403 S C -0.266 174.317 174.600 -0.028 0.000 1.278 403 S CA 0.964 59.148 58.200 -0.027 0.000 1.038 403 S CB -2.410 60.771 63.200 -0.033 0.000 1.218 403 S HN 0.734 nan 8.310 nan 0.000 0.659 404 L N 0.879 122.086 121.223 -0.026 0.000 2.397 404 L HA 0.617 4.957 4.340 0.001 0.000 0.271 404 L C 0.519 177.380 176.870 -0.016 0.000 1.148 404 L CA -0.026 54.801 54.840 -0.022 0.000 0.825 404 L CB 0.818 42.867 42.059 -0.018 0.000 1.117 404 L HN 0.343 nan 8.230 nan 0.000 0.456 405 Q N 0.920 120.711 119.800 -0.015 0.000 2.372 405 Q HA 0.476 4.816 4.340 0.001 0.000 0.273 405 Q C -0.137 175.857 176.000 -0.010 0.000 1.078 405 Q CA -0.149 55.646 55.803 -0.012 0.000 0.806 405 Q CB 2.203 30.933 28.738 -0.014 0.000 1.332 405 Q HN 0.684 nan 8.270 nan 0.000 0.435 406 G N 2.673 111.468 108.800 -0.008 0.000 2.352 406 G HA2 -0.194 3.766 3.960 0.001 0.000 0.283 406 G HA3 -0.194 3.766 3.960 0.001 0.000 0.283 406 G C -0.769 174.130 174.900 -0.003 0.000 0.946 406 G CA 0.693 45.789 45.100 -0.006 0.000 1.317 406 G HN 0.411 nan 8.290 nan 0.000 0.478 407 L N -0.575 120.648 121.223 0.001 0.000 2.307 407 L HA 0.785 5.125 4.340 0.001 0.000 0.282 407 L C 0.817 177.694 176.870 0.011 0.000 1.051 407 L CA -1.388 53.455 54.840 0.007 0.000 0.804 407 L CB 0.745 42.811 42.059 0.011 0.000 1.197 407 L HN 0.300 nan 8.230 nan 0.000 0.431 408 R N 1.120 121.629 120.500 0.015 0.000 2.637 408 R HA 0.272 4.612 4.340 0.001 0.000 0.269 408 R C -0.254 176.061 176.300 0.026 0.000 1.089 408 R CA -0.779 55.331 56.100 0.017 0.000 1.177 408 R CB 0.417 30.727 30.300 0.017 0.000 1.091 408 R HN 0.671 nan 8.270 nan 0.000 0.540 409 E N 2.181 122.395 120.200 0.024 0.000 2.360 409 E HA -0.032 4.318 4.350 0.001 0.000 0.269 409 E C -0.028 176.597 176.600 0.042 0.000 1.022 409 E CA -0.362 56.056 56.400 0.029 0.000 0.887 409 E CB 0.491 30.204 29.700 0.022 0.000 0.990 409 E HN 0.378 nan 8.360 nan 0.000 0.426 410 K N -0.394 120.036 120.400 0.051 0.000 3.281 410 K HA -0.124 4.196 4.320 0.001 0.000 0.295 410 K C -0.303 176.350 176.600 0.087 0.000 1.233 410 K CA 1.264 57.592 56.287 0.067 0.000 0.866 410 K CB -2.262 30.275 32.500 0.061 0.000 1.265 410 K HN 0.942 nan 8.250 nan 0.000 0.482 411 T N -2.281 112.325 114.554 0.086 0.000 2.912 411 T HA 0.561 4.911 4.350 0.001 0.000 0.280 411 T C 1.821 176.596 174.700 0.126 0.000 0.989 411 T CA -0.354 61.803 62.100 0.094 0.000 0.995 411 T CB 1.229 70.136 68.868 0.064 0.000 1.077 411 T HN 0.113 nan 8.240 nan 0.000 0.531 412 I N -0.766 119.866 120.570 0.104 0.000 2.546 412 I HA 0.253 4.424 4.170 0.001 0.000 0.255 412 I C 2.293 178.478 176.117 0.114 0.000 1.163 412 I CA 1.132 62.491 61.300 0.098 0.000 1.457 412 I CB -1.129 36.830 38.000 -0.068 0.000 1.092 412 I HN 0.725 nan 8.210 nan 0.000 0.434 413 G N 0.998 109.838 108.800 0.067 0.000 2.421 413 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 413 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 413 G C 1.717 176.663 174.900 0.076 0.000 1.171 413 G CA 0.780 45.913 45.100 0.055 0.000 0.775 413 G HN 0.337 nan 8.290 nan 0.000 0.543 414 K N -0.187 120.261 120.400 0.080 0.000 2.057 414 K HA -0.123 4.197 4.320 0.001 0.000 0.207 414 K C 2.121 178.769 176.600 0.079 0.000 1.049 414 K CA 1.160 57.486 56.287 0.064 0.000 0.931 414 K CB -0.434 32.099 32.500 0.055 0.000 0.714 414 K HN 0.427 nan 8.250 nan 0.000 0.440 415 Y N 0.861 121.169 120.300 0.014 0.000 2.145 415 Y HA -0.226 4.325 4.550 0.001 0.000 0.286 415 Y C 2.025 177.933 175.900 0.013 0.000 1.145 415 Y CA 2.054 60.158 58.100 0.007 0.000 1.148 415 Y CB -0.345 38.160 38.460 0.074 0.000 0.981 415 Y HN 0.110 nan 8.280 nan 0.000 0.507 416 A N 0.149 123.108 122.820 0.232 0.000 1.897 416 A HA -0.130 4.191 4.320 0.001 0.000 0.215 416 A C 2.264 179.939 177.584 0.152 0.000 1.181 416 A CA 1.631 53.816 52.037 0.248 0.000 0.620 416 A CB -0.679 18.487 19.000 0.277 0.000 0.821 416 A HN 0.507 nan 8.150 nan 0.000 0.443 417 K N -0.418 120.025 120.400 0.072 0.000 2.057 417 K HA -0.106 4.214 4.320 0.001 0.000 0.206 417 K C 2.297 178.882 176.600 -0.025 0.000 1.050 417 K CA 1.488 57.800 56.287 0.041 0.000 0.935 417 K CB -0.216 32.295 32.500 0.019 0.000 0.715 417 K HN 0.386 nan 8.250 nan 0.000 0.439 418 S N 0.371 116.013 115.700 -0.098 0.000 2.402 418 S HA -0.163 4.308 4.470 0.001 0.000 0.229 418 S C 1.824 176.265 174.600 -0.265 0.000 1.021 418 S CA 1.596 59.700 58.200 -0.160 0.000 0.974 418 S CB -0.196 62.902 63.200 -0.171 0.000 0.800 418 S HN 0.440 nan 8.310 nan 0.000 0.484 419 E N -0.192 119.741 120.200 -0.445 0.000 2.107 419 E HA 0.024 4.375 4.350 0.001 0.000 0.191 419 E C 1.062 177.317 176.600 -0.576 0.000 0.982 419 E CA 1.337 57.323 56.400 -0.691 0.000 0.809 419 E CB -0.178 28.819 29.700 -1.173 0.000 0.756 419 E HN 0.699 nan 8.360 nan 0.000 0.459 420 F N -1.020 118.880 119.950 -0.085 0.000 2.682 420 F HA 0.274 4.801 4.527 0.001 0.000 0.308 420 F C 0.228 176.006 175.800 -0.037 0.000 1.093 420 F CA -0.408 57.568 58.000 -0.041 0.000 1.244 420 F CB 0.980 39.967 39.000 -0.022 0.000 1.052 420 F HN -0.115 nan 8.300 nan 0.000 0.573 421 D N 1.002 121.454 120.400 0.086 0.000 2.468 421 D HA 0.149 4.790 4.640 0.001 0.000 0.272 421 D C -0.265 176.037 176.300 0.004 0.000 1.221 421 D CA -0.177 53.851 54.000 0.046 0.000 0.860 421 D CB 0.382 41.204 40.800 0.037 0.000 1.190 421 D HN -0.211 nan 8.370 nan 0.000 0.509 422 K N 0.000 120.400 120.400 0.000 0.000 2.780 422 K HA 0.000 4.321 4.320 0.001 0.000 0.191 422 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 422 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543