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 2wyy_1_A 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 DNKYTPXXXX 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 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 V N 1.459 121.372 119.914 -0.003 0.000 2.273 3 V HA 0.020 4.140 4.120 0.000 0.000 0.242 3 V C 1.191 177.284 176.094 -0.002 0.000 1.035 3 V CA 1.618 63.916 62.300 -0.003 0.000 1.013 3 V CB -0.154 31.668 31.823 -0.002 0.000 0.652 3 V HN 0.471 nan 8.190 nan 0.000 0.452 4 T N 1.289 115.842 114.554 -0.002 0.000 2.806 4 T HA 0.533 4.883 4.350 0.000 0.000 0.290 4 T C -0.511 174.188 174.700 -0.002 0.000 0.966 4 T CA -0.006 62.093 62.100 -0.002 0.000 1.060 4 T CB 1.632 70.499 68.868 -0.002 0.000 0.927 4 T HN 0.031 nan 8.240 nan 0.000 0.485 5 V N 4.614 124.527 119.914 -0.002 0.000 2.680 5 V HA 0.653 4.773 4.120 0.000 0.000 0.309 5 V C -0.340 175.754 176.094 -0.001 0.000 1.052 5 V CA -0.993 61.306 62.300 -0.002 0.000 0.908 5 V CB 1.980 33.802 31.823 -0.002 0.000 1.001 5 V HN 0.903 nan 8.190 nan 0.000 0.431 6 K N 2.317 122.716 120.400 -0.001 0.000 2.469 6 K HA 0.789 5.109 4.320 0.000 0.000 0.254 6 K C -0.911 175.688 176.600 -0.001 0.000 0.939 6 K CA -1.168 55.118 56.287 -0.001 0.000 0.812 6 K CB 2.454 34.953 32.500 -0.001 0.000 1.301 6 K HN 0.401 nan 8.250 nan 0.000 0.433 7 R N 2.220 122.719 120.500 -0.001 0.000 2.401 7 R HA 0.111 4.451 4.340 0.000 0.000 0.299 7 R C 1.019 177.319 176.300 -0.001 0.000 1.064 7 R CA -0.141 55.959 56.100 -0.001 0.000 1.000 7 R CB 0.199 30.499 30.300 -0.001 0.000 0.973 7 R HN 0.929 nan 8.270 nan 0.000 0.438 8 I N 2.580 123.149 120.570 -0.001 0.000 2.716 8 I HA 0.050 4.220 4.170 0.000 0.000 0.259 8 I C 1.248 177.364 176.117 -0.000 0.000 1.172 8 I CA 0.772 62.072 61.300 -0.000 0.000 1.478 8 I CB -0.036 37.964 38.000 -0.000 0.000 1.104 8 I HN 0.618 nan 8.210 nan 0.000 0.439 9 I N 2.884 123.454 120.570 -0.000 0.000 2.546 9 I HA -0.193 3.977 4.170 0.000 0.000 0.255 9 I C 1.579 177.696 176.117 -0.000 0.000 1.163 9 I CA 1.743 63.043 61.300 -0.000 0.000 1.457 9 I CB -0.354 37.646 38.000 -0.000 0.000 1.092 9 I HN 0.602 nan 8.210 nan 0.000 0.434 10 D N -2.065 118.334 120.400 -0.000 0.000 2.498 10 D HA 0.034 4.674 4.640 0.000 0.000 0.223 10 D C -0.194 176.106 176.300 -0.001 0.000 1.125 10 D CA 0.044 54.043 54.000 -0.001 0.000 0.835 10 D CB -0.336 40.464 40.800 -0.001 0.000 1.086 10 D HN 0.194 nan 8.370 nan 0.000 0.510 11 N N 0.843 119.543 118.700 -0.001 0.000 2.791 11 N HA -0.112 4.628 4.740 0.000 0.000 0.250 11 N C -0.681 174.828 175.510 -0.001 0.000 1.082 11 N CA 1.275 54.325 53.050 -0.001 0.000 0.680 11 N CB -2.368 36.118 38.487 -0.001 0.000 0.918 11 N HN 0.638 nan 8.380 nan 0.000 0.555 12 T N -4.116 110.438 114.554 -0.001 0.000 2.926 12 T HA 0.761 5.111 4.350 0.000 0.000 0.289 12 T C 0.116 174.816 174.700 -0.001 0.000 1.054 12 T CA -0.842 61.258 62.100 -0.001 0.000 1.015 12 T CB 2.555 71.422 68.868 -0.001 0.000 1.167 12 T HN -0.038 nan 8.240 nan 0.000 0.526 13 V N 1.716 121.629 119.914 -0.001 0.000 2.394 13 V HA 0.544 4.664 4.120 0.000 0.000 0.282 13 V C -0.076 176.018 176.094 -0.001 0.000 1.031 13 V CA -0.899 61.401 62.300 -0.001 0.000 0.881 13 V CB 1.025 32.847 31.823 -0.001 0.000 0.982 13 V HN 0.928 nan 8.190 nan 0.000 0.451 14 I N 4.582 125.152 120.570 -0.001 0.000 2.493 14 I HA 0.565 4.735 4.170 0.000 0.000 0.298 14 I C -0.718 175.398 176.117 -0.002 0.000 0.998 14 I CA -0.643 60.656 61.300 -0.001 0.000 1.137 14 I CB 1.925 39.924 38.000 -0.001 0.000 1.310 14 I HN 0.415 nan 8.210 nan 0.000 0.445 15 V N 8.106 128.019 119.914 -0.002 0.000 2.275 15 V HA 0.336 4.456 4.120 0.000 0.000 0.272 15 V C -2.197 173.896 176.094 -0.002 0.000 1.028 15 V CA -1.555 60.743 62.300 -0.002 0.000 0.810 15 V CB 0.424 32.246 31.823 -0.002 0.000 1.043 15 V HN 0.657 nan 8.190 nan 0.000 0.453 16 P HA 0.203 nan 4.420 nan 0.000 0.263 16 P C -0.530 176.768 177.300 -0.003 0.000 1.195 16 P CA 0.185 63.284 63.100 -0.003 0.000 0.762 16 P CB 0.156 31.854 31.700 -0.003 0.000 0.799 17 K N 3.242 123.640 120.400 -0.003 0.000 2.565 17 K HA 0.515 4.835 4.320 0.000 0.000 0.251 17 K C -0.888 175.710 176.600 -0.004 0.000 0.956 17 K CA -0.993 55.292 56.287 -0.003 0.000 0.809 17 K CB 1.267 33.766 32.500 -0.003 0.000 1.267 17 K HN 0.341 nan 8.250 nan 0.000 0.438 18 L N -0.309 120.911 121.223 -0.004 0.000 2.344 18 L HA 0.713 5.053 4.340 0.000 0.000 0.272 18 L C -2.357 174.510 176.870 -0.005 0.000 1.035 18 L CA -2.039 52.798 54.840 -0.005 0.000 0.807 18 L CB 0.645 42.701 42.059 -0.006 0.000 1.237 18 L HN 0.382 nan 8.230 nan 0.000 0.442 19 P HA 0.231 nan 4.420 nan 0.000 0.269 19 P C -0.431 176.866 177.300 -0.005 0.000 1.252 19 P CA -0.029 63.068 63.100 -0.004 0.000 0.780 19 P CB 0.893 32.591 31.700 -0.004 0.000 0.829 20 A N 3.864 126.681 122.820 -0.005 0.000 2.548 20 A HA -0.002 4.318 4.320 0.000 0.000 0.247 20 A C 0.327 177.906 177.584 -0.008 0.000 1.067 20 A CA -0.139 51.894 52.037 -0.007 0.000 0.757 20 A CB -0.547 18.450 19.000 -0.005 0.000 0.996 20 A HN 0.571 nan 8.150 nan 0.000 0.504 21 N N 3.231 121.925 118.700 -0.010 0.000 2.454 21 N HA 0.297 5.037 4.740 0.000 0.000 0.285 21 N C 0.309 175.812 175.510 -0.012 0.000 1.233 21 N CA 0.701 53.745 53.050 -0.011 0.000 1.036 21 N CB -0.055 38.424 38.487 -0.013 0.000 1.423 21 N HN 0.826 nan 8.380 nan 0.000 0.495 22 E N -0.106 120.088 120.200 -0.009 0.000 3.213 22 E HA -0.286 4.064 4.350 0.000 0.000 0.374 22 E C -0.423 176.171 176.600 -0.009 0.000 1.500 22 E CA 1.955 58.351 56.400 -0.008 0.000 1.497 22 E CB -0.673 29.022 29.700 -0.008 0.000 1.692 22 E HN 0.768 nan 8.360 nan 0.000 0.494 23 D N 1.483 121.875 120.400 -0.012 0.000 2.283 23 D HA 0.275 4.915 4.640 0.000 0.000 0.248 23 D C -1.962 174.325 176.300 -0.022 0.000 1.072 23 D CA -1.167 52.826 54.000 -0.013 0.000 0.929 23 D CB 1.315 42.108 40.800 -0.011 0.000 1.182 23 D HN -0.001 nan 8.370 nan 0.000 0.433 24 P HA -0.129 nan 4.420 nan 0.000 0.201 24 P C 1.123 178.385 177.300 -0.063 0.000 0.995 24 P CA 1.040 64.126 63.100 -0.023 0.000 0.866 24 P CB 0.183 31.885 31.700 0.004 0.000 0.652 25 V N -5.867 113.997 119.914 -0.082 0.000 3.426 25 V HA 0.307 4.427 4.120 0.000 0.000 0.279 25 V C 1.320 177.257 176.094 -0.263 0.000 1.544 25 V CA 0.647 62.808 62.300 -0.231 0.000 1.017 25 V CB 0.061 31.659 31.823 -0.376 0.000 0.821 25 V HN 0.186 nan 8.190 nan 0.000 0.432 26 E N 0.301 120.461 120.200 -0.067 0.000 4.474 26 E HA -0.351 3.999 4.350 0.000 0.000 0.187 26 E C 0.041 176.724 176.600 0.138 0.000 1.300 26 E CA 2.341 58.750 56.400 0.016 0.000 2.301 26 E CB -1.220 28.467 29.700 -0.021 0.000 1.864 26 E HN 0.834 nan 8.360 nan 0.000 0.361 27 Y N -2.959 117.336 120.300 -0.008 0.000 2.526 27 Y HA -0.237 4.313 4.550 0.000 0.000 0.022 27 Y C -1.709 174.202 175.900 0.017 0.000 1.721 27 Y CA 0.484 58.606 58.100 0.037 0.000 1.405 27 Y CB -0.951 37.546 38.460 0.062 0.000 2.052 27 Y HN 0.195 nan 8.280 nan 0.000 0.257 28 P HA -0.257 nan 4.420 nan 0.000 0.215 28 P C 1.330 178.488 177.300 -0.237 0.000 1.157 28 P CA 2.717 65.767 63.100 -0.083 0.000 0.868 28 P CB -0.205 31.503 31.700 0.013 0.000 0.788 29 A N 0.688 123.506 122.820 -0.003 0.000 1.883 29 A HA -0.220 4.100 4.320 0.000 0.000 0.217 29 A C 1.820 179.488 177.584 0.141 0.000 1.186 29 A CA 2.376 54.496 52.037 0.140 0.000 0.624 29 A CB -1.760 17.473 19.000 0.388 0.000 0.822 29 A HN 0.118 nan 8.150 nan 0.000 0.444 30 D N -2.346 118.133 120.400 0.132 0.000 2.403 30 D HA -0.073 4.567 4.640 0.000 0.000 0.227 30 D C 1.253 177.585 176.300 0.054 0.000 0.995 30 D CA 0.949 55.008 54.000 0.098 0.000 0.928 30 D CB -0.197 40.672 40.800 0.116 0.000 0.887 30 D HN 0.720 nan 8.370 nan 0.000 0.529 31 Y N -0.311 119.888 120.300 -0.170 0.000 2.230 31 Y HA 0.009 4.559 4.550 0.000 0.000 0.294 31 Y C 1.279 176.983 175.900 -0.326 0.000 1.120 31 Y CA 0.907 58.812 58.100 -0.324 0.000 1.129 31 Y CB -0.325 37.802 38.460 -0.555 0.000 1.040 31 Y HN -0.146 nan 8.280 nan 0.000 0.519 32 F N 0.866 120.843 119.950 0.046 0.000 2.722 32 F HA 0.044 4.571 4.527 0.000 0.000 0.298 32 F C 2.298 178.054 175.800 -0.074 0.000 1.175 32 F CA 0.857 58.827 58.000 -0.050 0.000 1.462 32 F CB -0.520 38.504 39.000 0.040 0.000 1.111 32 F HN 0.025 nan 8.300 nan 0.000 0.592 33 R N -0.076 120.456 120.500 0.053 0.000 2.193 33 R HA -0.071 4.269 4.340 0.000 0.000 0.213 33 R C 1.600 177.871 176.300 -0.048 0.000 1.055 33 R CA 0.954 57.069 56.100 0.025 0.000 0.995 33 R CB 0.156 30.472 30.300 0.027 0.000 0.893 33 R HN 0.056 nan 8.270 nan 0.000 0.459 34 K N -1.358 118.952 120.400 -0.151 0.000 2.240 34 K HA 0.174 4.494 4.320 0.000 0.000 0.202 34 K C 0.374 176.850 176.600 -0.206 0.000 1.053 34 K CA 0.336 56.513 56.287 -0.183 0.000 0.973 34 K CB 0.585 32.944 32.500 -0.235 0.000 0.924 34 K HN -0.115 nan 8.250 nan 0.000 0.477 35 S N -0.410 115.091 115.700 -0.333 0.000 2.566 35 S HA 0.406 4.876 4.470 0.000 0.000 0.298 35 S C 0.082 174.630 174.600 -0.086 0.000 1.083 35 S CA -0.605 57.444 58.200 -0.251 0.000 0.978 35 S CB 1.440 64.411 63.200 -0.381 0.000 1.073 35 S HN 0.003 nan 8.310 nan 0.000 0.491 36 K N 1.405 121.799 120.400 -0.009 0.000 2.361 36 K HA 0.253 4.573 4.320 0.000 0.000 0.194 36 K C 0.394 177.042 176.600 0.080 0.000 1.032 36 K CA 0.283 56.611 56.287 0.068 0.000 1.048 36 K CB 0.273 32.785 32.500 0.020 0.000 0.842 36 K HN 0.786 nan 8.250 nan 0.000 0.526 37 E N 0.205 120.428 120.200 0.039 0.000 2.320 37 E HA 0.303 4.653 4.350 0.000 0.000 0.264 37 E C -0.701 175.912 176.600 0.021 0.000 0.923 37 E CA -1.128 55.277 56.400 0.007 0.000 0.796 37 E CB 1.472 31.146 29.700 -0.044 0.000 1.262 37 E HN 0.103 nan 8.360 nan 0.000 0.428 38 I N -1.976 118.556 120.570 -0.064 0.000 2.359 38 I HA 0.420 4.590 4.170 0.000 0.000 0.284 38 I C -2.635 173.392 176.117 -0.150 0.000 1.018 38 I CA -2.848 58.392 61.300 -0.100 0.000 1.173 38 I CB 1.193 39.033 38.000 -0.265 0.000 1.326 38 I HN 0.162 nan 8.210 nan 0.000 0.462 39 P HA 0.146 nan 4.420 nan 0.000 0.265 39 P C -0.757 176.293 177.300 -0.416 0.000 1.222 39 P CA 0.103 62.969 63.100 -0.389 0.000 0.767 39 P CB 0.650 32.109 31.700 -0.401 0.000 0.801 40 L N 5.355 126.318 121.223 -0.433 0.000 2.301 40 L HA 0.336 4.676 4.340 0.000 0.000 0.278 40 L C -0.663 175.976 176.870 -0.385 0.000 1.022 40 L CA -0.920 53.745 54.840 -0.292 0.000 0.854 40 L CB 0.268 42.231 42.059 -0.160 0.000 1.226 40 L HN 0.347 nan 8.230 nan 0.000 0.429 41 Y N 5.298 125.541 120.300 -0.095 0.000 2.636 41 Y HA 0.233 4.783 4.550 0.000 0.000 0.341 41 Y C 0.312 176.122 175.900 -0.149 0.000 1.169 41 Y CA -0.301 57.731 58.100 -0.114 0.000 1.498 41 Y CB -0.083 38.333 38.460 -0.075 0.000 1.362 41 Y HN 0.415 nan 8.280 nan 0.000 0.494 42 I N 3.254 123.742 120.570 -0.136 0.000 2.294 42 I HA 0.105 4.275 4.170 0.000 0.000 0.295 42 I C 0.760 176.802 176.117 -0.126 0.000 1.098 42 I CA 0.000 61.175 61.300 -0.208 0.000 1.277 42 I CB 0.333 38.025 38.000 -0.513 0.000 1.434 42 I HN 0.536 nan 8.210 nan 0.000 0.498 43 N N 3.109 121.770 118.700 -0.065 0.000 2.006 43 N HA -0.111 4.629 4.740 0.000 0.000 0.196 43 N C 0.657 176.137 175.510 -0.050 0.000 1.070 43 N CA 1.486 54.508 53.050 -0.047 0.000 0.859 43 N CB -0.395 38.059 38.487 -0.054 0.000 1.060 43 N HN 0.641 nan 8.380 nan 0.000 0.424 44 T N -1.160 113.370 114.554 -0.040 0.000 2.832 44 T HA 0.425 4.775 4.350 0.000 0.000 0.296 44 T C 0.136 174.833 174.700 -0.005 0.000 0.968 44 T CA -0.671 61.420 62.100 -0.015 0.000 1.107 44 T CB 0.973 69.846 68.868 0.008 0.000 0.916 44 T HN 0.323 nan 8.240 nan 0.000 0.517 45 T N -0.023 114.531 114.554 -0.001 0.000 3.444 45 T HA 0.512 4.862 4.350 0.000 0.000 0.265 45 T C -0.644 174.075 174.700 0.033 0.000 1.537 45 T CA -1.037 61.071 62.100 0.014 0.000 1.530 45 T CB -0.440 68.423 68.868 -0.009 0.000 0.958 45 T HN 0.561 nan 8.240 nan 0.000 0.684 46 K N 0.895 121.327 120.400 0.054 0.000 2.545 46 K HA 0.668 4.988 4.320 0.000 0.000 0.252 46 K C -0.464 176.186 176.600 0.084 0.000 0.948 46 K CA -0.538 55.785 56.287 0.061 0.000 0.827 46 K CB 1.762 34.300 32.500 0.064 0.000 1.128 46 K HN 0.263 nan 8.250 nan 0.000 0.429 47 S N 2.524 118.260 115.700 0.061 0.000 3.312 47 S HA -0.111 4.359 4.470 0.000 0.000 0.667 47 S C 0.499 175.137 174.600 0.062 0.000 0.777 47 S CA -0.107 58.125 58.200 0.053 0.000 1.365 47 S CB -0.371 62.862 63.200 0.054 0.000 1.146 47 S HN 0.519 nan 8.310 nan 0.000 0.726 48 L N 2.321 123.567 121.223 0.039 0.000 2.307 48 L HA 0.096 4.436 4.340 0.000 0.000 0.211 48 L C 2.458 179.358 176.870 0.050 0.000 1.099 48 L CA 1.774 56.641 54.840 0.045 0.000 0.816 48 L CB -1.732 40.328 42.059 0.002 0.000 0.952 48 L HN 0.794 nan 8.230 nan 0.000 0.455 49 S N 0.069 115.777 115.700 0.013 0.000 2.387 49 S HA -0.145 4.325 4.470 0.000 0.000 0.226 49 S C 1.524 176.089 174.600 -0.059 0.000 1.026 49 S CA 1.156 59.350 58.200 -0.011 0.000 0.972 49 S CB 0.018 63.204 63.200 -0.024 0.000 0.814 49 S HN 0.362 nan 8.310 nan 0.000 0.477 50 D N 1.392 121.743 120.400 -0.083 0.000 2.144 50 D HA -0.013 4.627 4.640 0.000 0.000 0.200 50 D C 1.891 178.004 176.300 -0.312 0.000 0.978 50 D CA 0.750 54.608 54.000 -0.237 0.000 0.833 50 D CB -0.396 40.292 40.800 -0.187 0.000 0.961 50 D HN 0.379 nan 8.370 nan 0.000 0.470 51 L N 0.365 121.575 121.223 -0.022 0.000 2.131 51 L HA -0.104 4.236 4.340 0.000 0.000 0.210 51 L C 2.583 179.448 176.870 -0.007 0.000 1.092 51 L CA 0.768 55.675 54.840 0.112 0.000 0.759 51 L CB -0.202 42.000 42.059 0.239 0.000 0.903 51 L HN -0.033 nan 8.230 nan 0.000 0.435 52 R N 0.164 120.655 120.500 -0.015 0.000 2.103 52 R HA -0.181 4.159 4.340 0.000 0.000 0.242 52 R C 2.154 178.340 176.300 -0.190 0.000 1.142 52 R CA 1.731 57.734 56.100 -0.162 0.000 0.960 52 R CB -0.482 29.790 30.300 -0.047 0.000 0.858 52 R HN 0.423 nan 8.270 nan 0.000 0.439 53 G N -0.903 107.792 108.800 -0.175 0.000 2.421 53 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 53 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 53 G C 0.931 175.788 174.900 -0.070 0.000 1.143 53 G CA 0.252 45.273 45.100 -0.132 0.000 0.784 53 G HN 0.285 nan 8.290 nan 0.000 0.541 54 Y N 1.096 121.307 120.300 -0.148 0.000 2.181 54 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 54 Y C 3.080 178.839 175.900 -0.234 0.000 1.146 54 Y CA 0.923 58.862 58.100 -0.269 0.000 1.164 54 Y CB -0.744 37.355 38.460 -0.601 0.000 0.982 54 Y HN 0.162 nan 8.280 nan 0.000 0.515 55 V N -2.799 117.082 119.914 -0.055 0.000 2.535 55 V HA -0.205 3.915 4.120 0.000 0.000 0.246 55 V C 1.997 178.090 176.094 -0.001 0.000 1.045 55 V CA 1.320 63.583 62.300 -0.060 0.000 1.058 55 V CB -1.420 30.292 31.823 -0.185 0.000 0.689 55 V HN 0.322 nan 8.190 nan 0.000 0.461 56 Y N 1.460 121.681 120.300 -0.133 0.000 2.114 56 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 56 Y C 2.816 178.710 175.900 -0.009 0.000 1.143 56 Y CA 2.541 60.593 58.100 -0.080 0.000 1.135 56 Y CB -0.138 38.264 38.460 -0.096 0.000 0.980 56 Y HN 0.250 nan 8.280 nan 0.000 0.499 57 Q N -0.407 119.433 119.800 0.067 0.000 2.224 57 Q HA -0.044 4.296 4.340 0.000 0.000 0.203 57 Q C 2.374 178.375 176.000 0.001 0.000 0.970 57 Q CA 1.374 57.186 55.803 0.015 0.000 0.865 57 Q CB -0.489 28.303 28.738 0.089 0.000 0.922 57 Q HN 0.633 nan 8.270 nan 0.000 0.445 58 G N -0.014 108.804 108.800 0.032 0.000 2.404 58 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 58 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 58 G C 1.242 176.169 174.900 0.045 0.000 1.174 58 G CA 0.446 45.580 45.100 0.056 0.000 0.780 58 G HN 0.269 nan 8.290 nan 0.000 0.537 59 L N 0.114 121.355 121.223 0.029 0.000 2.131 59 L HA 0.029 4.369 4.340 0.000 0.000 0.210 59 L C 1.393 178.246 176.870 -0.028 0.000 1.092 59 L CA 0.651 55.513 54.840 0.036 0.000 0.759 59 L CB -0.145 41.949 42.059 0.058 0.000 0.903 59 L HN 0.067 nan 8.230 nan 0.000 0.435 60 K N 1.317 121.651 120.400 -0.111 0.000 2.146 60 K HA 0.100 4.420 4.320 0.000 0.000 0.220 60 K C -0.149 176.432 176.600 -0.030 0.000 1.227 60 K CA -0.000 56.219 56.287 -0.113 0.000 1.185 60 K CB -0.293 32.087 32.500 -0.201 0.000 1.333 60 K HN 0.113 nan 8.250 nan 0.000 0.242 61 S N 0.069 115.772 115.700 0.005 0.000 3.312 61 S HA -0.088 4.382 4.470 0.000 0.000 0.667 61 S C 0.169 174.783 174.600 0.023 0.000 0.777 61 S CA 0.485 58.699 58.200 0.024 0.000 1.365 61 S CB -0.636 62.580 63.200 0.025 0.000 1.146 61 S HN 1.043 nan 8.310 nan 0.000 0.726 62 G N 2.465 111.283 108.800 0.030 0.000 2.350 62 G HA2 0.331 4.291 3.960 0.000 0.000 0.282 62 G HA3 0.331 4.291 3.960 0.000 0.000 0.282 62 G C -1.530 173.396 174.900 0.045 0.000 1.314 62 G CA -0.305 44.814 45.100 0.033 0.000 0.915 62 G HN 1.154 nan 8.290 nan 0.000 0.499 63 N N 0.324 119.054 118.700 0.051 0.000 2.817 63 N HA 0.377 5.117 4.740 0.000 0.000 0.234 63 N C -0.234 175.339 175.510 0.105 0.000 1.066 63 N CA -0.323 52.768 53.050 0.069 0.000 0.926 63 N CB 1.646 40.159 38.487 0.045 0.000 1.176 63 N HN 0.818 nan 8.380 nan 0.000 0.506 64 V N 1.731 121.737 119.914 0.153 0.000 2.572 64 V HA 0.120 4.240 4.120 0.000 0.000 0.291 64 V C 0.539 176.762 176.094 0.216 0.000 1.039 64 V CA -0.268 62.150 62.300 0.196 0.000 1.055 64 V CB 0.781 32.740 31.823 0.227 0.000 0.969 64 V HN 0.775 nan 8.190 nan 0.000 0.482 65 S N 5.225 121.032 115.700 0.179 0.000 2.533 65 S HA 0.079 4.549 4.470 0.000 0.000 0.282 65 S C 0.902 175.515 174.600 0.022 0.000 1.304 65 S CA -0.044 58.199 58.200 0.071 0.000 1.063 65 S CB 0.630 63.772 63.200 -0.097 0.000 0.881 65 S HN 0.840 nan 8.310 nan 0.000 0.493 66 I N 6.320 126.866 120.570 -0.040 0.000 2.394 66 I HA -0.056 4.114 4.170 0.000 0.000 0.251 66 I C 1.697 177.700 176.117 -0.189 0.000 1.136 66 I CA 1.350 62.492 61.300 -0.264 0.000 1.425 66 I CB -0.300 37.571 38.000 -0.214 0.000 1.079 66 I HN 0.853 nan 8.210 nan 0.000 0.425 67 I N -0.250 120.248 120.570 -0.121 0.000 2.286 67 I HA -0.351 3.819 4.170 0.000 0.000 0.248 67 I C 2.378 178.460 176.117 -0.059 0.000 1.115 67 I CA 1.606 62.841 61.300 -0.108 0.000 1.392 67 I CB -0.658 37.253 38.000 -0.149 0.000 1.065 67 I HN 0.335 nan 8.210 nan 0.000 0.418 68 H N -0.005 119.022 119.070 -0.071 0.000 2.267 68 H HA -0.189 4.367 4.556 0.000 0.000 0.297 68 H C 2.384 177.710 175.328 -0.003 0.000 1.080 68 H CA 2.102 58.132 56.048 -0.031 0.000 1.278 68 H CB -0.053 29.690 29.762 -0.032 0.000 1.365 68 H HN 0.264 nan 8.280 nan 0.000 0.489 69 V N -0.688 119.260 119.914 0.057 0.000 2.490 69 V HA -0.239 3.881 4.120 0.000 0.000 0.250 69 V C 1.601 177.729 176.094 0.056 0.000 1.061 69 V CA 2.063 64.363 62.300 -0.001 0.000 1.064 69 V CB -0.552 31.102 31.823 -0.282 0.000 0.670 69 V HN 0.443 nan 8.190 nan 0.000 0.461 70 N N 0.833 119.530 118.700 -0.005 0.000 2.084 70 N HA -0.152 4.588 4.740 0.000 0.000 0.190 70 N C 2.096 177.629 175.510 0.037 0.000 1.030 70 N CA 1.829 54.889 53.050 0.018 0.000 0.849 70 N CB -0.228 38.252 38.487 -0.011 0.000 1.012 70 N HN 0.520 nan 8.380 nan 0.000 0.423 71 S N 0.355 116.090 115.700 0.059 0.000 2.382 71 S HA -0.154 4.316 4.470 0.000 0.000 0.228 71 S C 1.702 176.372 174.600 0.116 0.000 1.027 71 S CA 0.812 59.059 58.200 0.078 0.000 0.991 71 S CB -0.348 62.918 63.200 0.109 0.000 0.823 71 S HN 0.437 nan 8.310 nan 0.000 0.469 72 Y N 1.968 122.288 120.300 0.034 0.000 2.089 72 Y HA -0.106 4.444 4.550 0.000 0.000 0.282 72 Y C 1.962 177.859 175.900 -0.005 0.000 1.139 72 Y CA 1.444 59.549 58.100 0.009 0.000 1.123 72 Y CB -0.433 38.020 38.460 -0.012 0.000 0.980 72 Y HN 0.107 nan 8.280 nan 0.000 0.493 73 L N -0.693 120.464 121.223 -0.110 0.000 2.043 73 L HA -0.284 4.056 4.340 0.000 0.000 0.212 73 L C 2.391 179.192 176.870 -0.115 0.000 1.075 73 L CA 1.970 56.707 54.840 -0.172 0.000 0.752 73 L CB -0.797 41.274 42.059 0.020 0.000 0.891 73 L HN 0.407 nan 8.230 nan 0.000 0.432 74 Y N 0.310 120.468 120.300 -0.236 0.000 2.224 74 Y HA -0.195 4.356 4.550 0.000 0.000 0.289 74 Y C 2.262 177.963 175.900 -0.331 0.000 1.146 74 Y CA 1.566 59.381 58.100 -0.474 0.000 1.182 74 Y CB -0.282 37.822 38.460 -0.592 0.000 0.983 74 Y HN 0.091 nan 8.280 nan 0.000 0.524 75 G N -0.542 108.082 108.800 -0.292 0.000 2.394 75 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 75 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 75 G C 1.717 176.416 174.900 -0.335 0.000 1.165 75 G CA 0.663 45.581 45.100 -0.303 0.000 0.784 75 G HN 0.536 nan 8.290 nan 0.000 0.535 76 A N 0.256 122.794 122.820 -0.469 0.000 1.970 76 A HA 0.307 4.627 4.320 0.000 0.000 0.216 76 A C 2.037 179.491 177.584 -0.216 0.000 1.170 76 A CA 0.622 52.406 52.037 -0.423 0.000 0.645 76 A CB -0.174 18.368 19.000 -0.763 0.000 0.816 76 A HN 0.319 nan 8.150 nan 0.000 0.447 77 L N -1.069 120.060 121.223 -0.158 0.000 2.685 77 L HA 0.202 4.542 4.340 0.000 0.000 0.233 77 L C 1.385 178.260 176.870 0.008 0.000 1.173 77 L CA 0.041 54.854 54.840 -0.045 0.000 0.961 77 L CB -0.017 42.023 42.059 -0.032 0.000 1.217 77 L HN 0.187 nan 8.230 nan 0.000 0.478 78 K N 1.423 121.770 120.400 -0.087 0.000 2.630 78 K HA -0.038 4.282 4.320 0.000 0.000 0.204 78 K C 0.185 176.708 176.600 -0.129 0.000 1.024 78 K CA -0.120 56.075 56.287 -0.153 0.000 1.157 78 K CB -0.098 32.184 32.500 -0.364 0.000 0.899 78 K HN 0.349 nan 8.250 nan 0.000 0.501 79 D N 0.825 121.153 120.400 -0.119 0.000 2.363 79 D HA -0.115 4.525 4.640 0.000 0.000 0.263 79 D C 0.209 176.413 176.300 -0.161 0.000 1.258 79 D CA 0.115 54.057 54.000 -0.096 0.000 0.907 79 D CB 0.834 41.618 40.800 -0.026 0.000 1.107 79 D HN 0.150 nan 8.370 nan 0.000 0.495 80 I N 2.551 123.062 120.570 -0.099 0.000 3.525 80 I HA 0.023 4.193 4.170 0.000 0.000 0.311 80 I C 0.672 176.756 176.117 -0.055 0.000 1.329 80 I CA -0.423 60.822 61.300 -0.092 0.000 1.382 80 I CB -0.476 37.493 38.000 -0.051 0.000 1.328 80 I HN 0.186 nan 8.210 nan 0.000 0.493 81 R N 1.276 121.741 120.500 -0.058 0.000 2.531 81 R HA 0.665 5.005 4.340 0.000 0.000 0.260 81 R C 0.138 176.396 176.300 -0.070 0.000 1.144 81 R CA 0.050 56.160 56.100 0.016 0.000 1.171 81 R CB 0.544 30.969 30.300 0.209 0.000 1.199 81 R HN 0.411 nan 8.270 nan 0.000 0.594 82 G N 1.607 110.271 108.800 -0.227 0.000 2.860 82 G HA2 -0.180 3.780 3.960 0.000 0.000 0.547 82 G HA3 -0.180 3.780 3.960 0.000 0.000 0.547 82 G C -0.935 173.609 174.900 -0.593 0.000 1.103 82 G CA -0.669 43.828 45.100 -1.005 0.000 1.126 82 G HN 0.523 nan 8.290 nan 0.000 0.490 83 K N 3.398 123.675 120.400 -0.205 0.000 2.310 83 K HA 0.512 4.832 4.320 0.000 0.000 0.290 83 K C 0.609 177.401 176.600 0.320 0.000 1.077 83 K CA -0.987 55.345 56.287 0.074 0.000 0.922 83 K CB 1.769 34.311 32.500 0.070 0.000 1.057 83 K HN 0.287 nan 8.250 nan 0.000 0.479 84 L N 5.107 126.524 121.223 0.324 0.000 2.534 84 L HA -0.050 4.290 4.340 0.000 0.000 0.271 84 L C 0.243 177.195 176.870 0.137 0.000 1.178 84 L CA 0.708 55.734 54.840 0.309 0.000 0.907 84 L CB 0.272 42.492 42.059 0.268 0.000 1.164 84 L HN 0.786 nan 8.230 nan 0.000 0.482 85 D N 3.830 124.256 120.400 0.042 0.000 2.084 85 D HA -0.188 4.452 4.640 0.000 0.000 0.194 85 D C 1.230 177.520 176.300 -0.017 0.000 0.990 85 D CA 1.780 55.773 54.000 -0.013 0.000 0.826 85 D CB 0.262 41.002 40.800 -0.100 0.000 0.971 85 D HN 0.700 nan 8.370 nan 0.000 0.453 86 K N -1.959 118.418 120.400 -0.038 0.000 2.722 86 K HA 0.294 4.614 4.320 0.000 0.000 0.239 86 K C -0.582 176.022 176.600 0.006 0.000 1.658 86 K CA -0.301 55.973 56.287 -0.022 0.000 0.908 86 K CB 0.731 33.203 32.500 -0.047 0.000 2.016 86 K HN -0.160 nan 8.250 nan 0.000 0.370 87 D N -1.154 119.245 120.400 -0.002 0.000 2.837 87 D HA 0.301 4.941 4.640 0.000 0.000 0.220 87 D C -2.124 174.241 176.300 0.107 0.000 1.236 87 D CA -0.227 53.807 54.000 0.057 0.000 0.838 87 D CB 2.048 42.872 40.800 0.040 0.000 1.647 87 D HN 0.223 nan 8.370 nan 0.000 0.486 88 W N 2.143 123.413 121.300 -0.050 0.000 2.687 88 W HA 0.568 5.228 4.660 0.000 0.000 0.328 88 W C -1.280 175.202 176.519 -0.062 0.000 1.012 88 W CA -0.788 56.513 57.345 -0.073 0.000 1.262 88 W CB 1.212 30.622 29.460 -0.084 0.000 1.331 88 W HN 0.149 nan 8.180 nan 0.000 0.433 89 S N 3.703 119.586 115.700 0.306 0.000 2.546 89 S HA 0.731 5.201 4.470 0.000 0.000 0.272 89 S C -1.481 173.153 174.600 0.055 0.000 1.140 89 S CA -0.266 57.983 58.200 0.082 0.000 0.920 89 S CB 1.696 64.927 63.200 0.052 0.000 1.083 89 S HN 0.329 nan 8.310 nan 0.000 0.476 90 S N 2.673 118.361 115.700 -0.020 0.000 2.546 90 S HA 0.624 5.094 4.470 0.000 0.000 0.272 90 S C -0.583 174.039 174.600 0.037 0.000 1.140 90 S CA -0.469 57.717 58.200 -0.024 0.000 0.920 90 S CB 0.134 63.326 63.200 -0.013 0.000 1.083 90 S HN 0.921 nan 8.310 nan 0.000 0.476 91 F N 2.932 122.863 119.950 -0.032 0.000 3.105 91 F HA -0.264 4.263 4.527 0.000 0.000 0.280 91 F C 1.661 177.378 175.800 -0.137 0.000 0.894 91 F CA 1.502 59.441 58.000 -0.101 0.000 0.992 91 F CB -1.362 37.469 39.000 -0.282 0.000 1.047 91 F HN 1.184 nan 8.300 nan 0.000 0.607 92 G N -0.914 107.904 108.800 0.030 0.000 2.258 92 G HA2 -0.331 3.629 3.960 0.000 0.000 0.233 92 G HA3 -0.331 3.629 3.960 0.000 0.000 0.233 92 G C 0.135 175.025 174.900 -0.017 0.000 1.006 92 G CA -0.139 44.971 45.100 0.016 0.000 0.620 92 G HN 0.322 nan 8.290 nan 0.000 0.511 93 I N 2.648 123.182 120.570 -0.061 0.000 2.452 93 I HA 0.282 4.452 4.170 0.000 0.000 0.287 93 I C 0.221 176.313 176.117 -0.040 0.000 1.079 93 I CA -0.623 60.642 61.300 -0.059 0.000 1.387 93 I CB 0.731 38.671 38.000 -0.101 0.000 1.404 93 I HN 0.064 nan 8.210 nan 0.000 0.522 94 N N 6.838 125.517 118.700 -0.036 0.000 2.514 94 N HA 0.357 5.097 4.740 0.000 0.000 0.277 94 N C 0.737 176.203 175.510 -0.075 0.000 1.126 94 N CA -0.129 52.898 53.050 -0.038 0.000 0.978 94 N CB 1.529 40.010 38.487 -0.011 0.000 1.106 94 N HN 0.537 nan 8.380 nan 0.000 0.461 95 I N -1.567 118.933 120.570 -0.117 0.000 4.338 95 I HA 0.429 4.599 4.170 0.000 0.000 0.315 95 I C 0.945 177.040 176.117 -0.036 0.000 1.262 95 I CA -0.220 60.977 61.300 -0.171 0.000 1.298 95 I CB 0.510 38.212 38.000 -0.496 0.000 1.257 95 I HN 0.332 nan 8.210 nan 0.000 0.444 96 G N 1.361 110.196 108.800 0.058 0.000 2.696 96 G HA2 0.674 4.634 3.960 0.000 0.000 0.295 96 G HA3 0.674 4.634 3.960 0.000 0.000 0.295 96 G C -1.467 173.506 174.900 0.122 0.000 1.398 96 G CA -0.455 44.730 45.100 0.141 0.000 0.920 96 G HN -0.045 nan 8.290 nan 0.000 0.492 97 K N 0.064 120.524 120.400 0.101 0.000 2.372 97 K HA 0.750 5.070 4.320 0.000 0.000 0.251 97 K C 1.223 177.867 176.600 0.072 0.000 1.055 97 K CA -0.176 56.156 56.287 0.074 0.000 0.879 97 K CB 2.128 34.659 32.500 0.052 0.000 1.384 97 K HN 0.737 nan 8.250 nan 0.000 0.465 98 A N 0.613 123.464 122.820 0.051 0.000 2.670 98 A HA -0.285 4.035 4.320 0.000 0.000 0.276 98 A C 1.308 178.925 177.584 0.055 0.000 1.338 98 A CA 2.470 54.533 52.037 0.043 0.000 1.103 98 A CB -1.787 17.233 19.000 0.034 0.000 0.491 98 A HN 0.864 nan 8.150 nan 0.000 0.413 99 G N -0.622 108.210 108.800 0.053 0.000 3.814 99 G HA2 0.440 4.400 3.960 0.000 0.000 0.293 99 G HA3 0.440 4.400 3.960 0.000 0.000 0.293 99 G C -0.654 174.288 174.900 0.070 0.000 1.243 99 G CA 0.405 45.540 45.100 0.059 0.000 1.053 99 G HN 0.517 nan 8.290 nan 0.000 0.562 100 D N 0.157 120.609 120.400 0.087 0.000 2.443 100 D HA 0.178 4.818 4.640 0.000 0.000 0.239 100 D C 0.542 176.905 176.300 0.104 0.000 1.136 100 D CA 0.667 54.722 54.000 0.091 0.000 0.879 100 D CB 1.540 42.404 40.800 0.106 0.000 1.195 100 D HN -0.009 nan 8.370 nan 0.000 0.443 101 T N 2.161 116.760 114.554 0.076 0.000 3.383 101 T HA 0.368 4.718 4.350 0.000 0.000 0.324 101 T C 0.187 174.923 174.700 0.060 0.000 1.822 101 T CA -0.722 61.412 62.100 0.057 0.000 1.424 101 T CB -1.092 67.795 68.868 0.031 0.000 1.093 101 T HN 0.310 nan 8.240 nan 0.000 0.748 102 I N 0.437 121.075 120.570 0.114 0.000 2.519 102 I HA 0.765 4.935 4.170 0.000 0.000 0.287 102 I C 0.980 177.174 176.117 0.128 0.000 1.047 102 I CA -1.014 60.360 61.300 0.123 0.000 1.381 102 I CB 0.788 38.892 38.000 0.175 0.000 1.417 102 I HN 0.314 nan 8.210 nan 0.000 0.540 103 G N 3.943 112.746 108.800 0.006 0.000 2.509 103 G HA2 0.351 4.311 3.960 0.000 0.000 0.269 103 G HA3 0.351 4.311 3.960 0.000 0.000 0.269 103 G C 0.409 175.079 174.900 -0.384 0.000 1.416 103 G CA -0.737 44.243 45.100 -0.200 0.000 1.052 103 G HN 0.867 nan 8.290 nan 0.000 0.542 104 I N -1.853 118.210 120.570 -0.845 0.000 3.228 104 I HA 0.283 4.453 4.170 0.000 0.000 0.279 104 I C 0.815 176.489 176.117 -0.738 0.000 1.221 104 I CA 0.154 60.778 61.300 -1.127 0.000 1.458 104 I CB 0.156 37.191 38.000 -1.608 0.000 1.105 104 I HN 0.308 nan 8.210 nan 0.000 0.445 105 F N 0.554 120.390 119.950 -0.190 0.000 2.668 105 F HA 0.209 4.736 4.527 0.000 0.000 0.297 105 F C 0.685 176.460 175.800 -0.041 0.000 1.124 105 F CA -0.407 57.561 58.000 -0.054 0.000 1.353 105 F CB 0.017 39.061 39.000 0.072 0.000 0.992 105 F HN -0.044 nan 8.300 nan 0.000 0.524 106 D N 2.639 123.058 120.400 0.031 0.000 2.826 106 D HA 0.099 4.739 4.640 0.000 0.000 0.247 106 D C 0.301 176.582 176.300 -0.032 0.000 1.238 106 D CA 0.668 54.670 54.000 0.003 0.000 0.894 106 D CB -0.103 40.683 40.800 -0.023 0.000 1.100 106 D HN 0.308 nan 8.370 nan 0.000 0.453 107 L N -2.218 119.005 121.223 -0.001 0.000 2.277 107 L HA 0.515 4.855 4.340 0.000 0.000 0.254 107 L C 0.409 177.262 176.870 -0.029 0.000 1.044 107 L CA -1.509 53.309 54.840 -0.037 0.000 0.842 107 L CB 0.561 42.561 42.059 -0.098 0.000 1.422 107 L HN -0.354 nan 8.230 nan 0.000 0.422 108 V N 0.377 120.241 119.914 -0.082 0.000 2.720 108 V HA 0.035 4.155 4.120 0.000 0.000 0.307 108 V C 0.617 176.631 176.094 -0.133 0.000 1.071 108 V CA 0.332 62.569 62.300 -0.106 0.000 1.199 108 V CB 0.618 32.355 31.823 -0.144 0.000 0.900 108 V HN 0.763 nan 8.190 nan 0.000 0.494 109 S N 4.709 120.322 115.700 -0.145 0.000 2.501 109 S HA 0.856 5.326 4.470 0.000 0.000 0.301 109 S C -0.864 173.591 174.600 -0.242 0.000 1.096 109 S CA -0.710 57.346 58.200 -0.241 0.000 1.063 109 S CB 0.682 63.712 63.200 -0.283 0.000 1.042 109 S HN 0.599 nan 8.310 nan 0.000 0.494 110 L N 3.587 124.631 121.223 -0.299 0.000 2.526 110 L HA 0.479 4.819 4.340 0.000 0.000 0.263 110 L C -0.561 176.270 176.870 -0.064 0.000 0.943 110 L CA -0.939 53.788 54.840 -0.190 0.000 0.859 110 L CB 2.222 44.137 42.059 -0.240 0.000 1.313 110 L HN 0.543 nan 8.230 nan 0.000 0.406 111 K N 1.659 122.048 120.400 -0.017 0.000 2.219 111 K HA 0.729 5.049 4.320 0.000 0.000 0.258 111 K C -0.253 176.398 176.600 0.085 0.000 1.008 111 K CA -0.233 56.054 56.287 -0.000 0.000 0.928 111 K CB 1.242 33.727 32.500 -0.025 0.000 0.983 111 K HN 0.673 nan 8.250 nan 0.000 0.484 112 A N 1.860 124.700 122.820 0.032 0.000 2.594 112 A HA 0.580 4.900 4.320 0.000 0.000 0.295 112 A C -0.719 176.837 177.584 -0.047 0.000 1.071 112 A CA -0.814 51.218 52.037 -0.009 0.000 0.685 112 A CB 0.624 19.617 19.000 -0.012 0.000 1.285 112 A HN 0.736 nan 8.150 nan 0.000 0.405 113 L N -0.056 121.124 121.223 -0.071 0.000 5.860 113 L HA -0.258 4.082 4.340 0.000 0.000 0.263 113 L C -0.147 176.691 176.870 -0.052 0.000 1.188 113 L CA 1.350 56.149 54.840 -0.068 0.000 1.395 113 L CB -0.022 41.990 42.059 -0.078 0.000 2.166 113 L HN 0.930 nan 8.230 nan 0.000 0.889 114 D N -0.639 119.729 120.400 -0.053 0.000 3.244 114 D HA 0.247 4.887 4.640 0.000 0.000 0.292 114 D C -0.174 176.097 176.300 -0.048 0.000 1.652 114 D CA 0.678 54.652 54.000 -0.044 0.000 0.803 114 D CB 0.640 41.420 40.800 -0.033 0.000 1.390 114 D HN 0.658 nan 8.370 nan 0.000 0.528 115 G N 0.672 109.434 108.800 -0.065 0.000 2.437 115 G HA2 0.572 4.532 3.960 0.000 0.000 0.315 115 G HA3 0.572 4.532 3.960 0.000 0.000 0.315 115 G C -0.030 174.806 174.900 -0.106 0.000 1.210 115 G CA -0.356 44.700 45.100 -0.073 0.000 0.943 115 G HN -0.031 nan 8.290 nan 0.000 0.471 116 V N 2.503 122.355 119.914 -0.104 0.000 2.960 116 V HA 0.514 4.634 4.120 0.000 0.000 0.315 116 V C 0.945 176.950 176.094 -0.148 0.000 1.087 116 V CA -0.954 61.252 62.300 -0.157 0.000 0.982 116 V CB 1.602 33.363 31.823 -0.103 0.000 1.039 116 V HN 0.637 nan 8.190 nan 0.000 0.437 117 L N 1.328 122.422 121.223 -0.215 0.000 2.038 117 L HA 0.169 4.509 4.340 0.000 0.000 0.205 117 L C -0.527 176.289 176.870 -0.090 0.000 1.151 117 L CA 0.686 55.441 54.840 -0.141 0.000 0.799 117 L CB -1.507 40.477 42.059 -0.126 0.000 0.926 117 L HN 0.496 nan 8.230 nan 0.000 0.457 118 P HA 0.004 nan 4.420 nan 0.000 0.220 118 P C -0.964 176.382 177.300 0.078 0.000 1.152 118 P CA 0.803 63.901 63.100 -0.002 0.000 0.812 118 P CB 0.156 31.896 31.700 0.068 0.000 0.792 119 D N -1.559 118.899 120.400 0.095 0.000 3.453 119 D HA 0.026 4.666 4.640 0.000 0.000 0.216 119 D C 0.653 177.085 176.300 0.219 0.000 1.223 119 D CA 0.971 55.052 54.000 0.136 0.000 0.689 119 D CB -1.229 39.618 40.800 0.077 0.000 0.449 119 D HN 0.399 nan 8.370 nan 0.000 0.193 120 G N -0.062 108.893 108.800 0.259 0.000 2.520 120 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 120 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 120 G C -0.224 174.751 174.900 0.126 0.000 1.161 120 G CA -0.145 45.060 45.100 0.176 0.000 0.946 120 G HN 0.956 nan 8.290 nan 0.000 0.565 121 V N 1.902 121.829 119.914 0.021 0.000 2.408 121 V HA 0.554 4.674 4.120 0.000 0.000 0.267 121 V C 1.294 177.303 176.094 -0.142 0.000 1.047 121 V CA 0.815 63.057 62.300 -0.096 0.000 0.937 121 V CB 0.572 32.361 31.823 -0.057 0.000 0.999 121 V HN 1.051 nan 8.190 nan 0.000 0.472 122 S N 3.228 118.698 115.700 -0.384 0.000 2.136 122 S HA 0.057 4.527 4.470 0.000 0.000 0.205 122 S C 0.347 174.865 174.600 -0.137 0.000 1.346 122 S CA -0.006 58.014 58.200 -0.301 0.000 1.084 122 S CB 0.216 63.048 63.200 -0.613 0.000 0.767 122 S HN 0.826 nan 8.310 nan 0.000 0.423 123 D N 0.897 121.234 120.400 -0.105 0.000 2.313 123 D HA 0.453 5.093 4.640 0.000 0.000 0.239 123 D C 0.134 176.390 176.300 -0.074 0.000 1.142 123 D CA 0.032 54.000 54.000 -0.053 0.000 0.847 123 D CB 1.477 42.276 40.800 -0.002 0.000 1.082 123 D HN 0.525 nan 8.370 nan 0.000 0.480 124 A N 2.697 125.479 122.820 -0.063 0.000 2.264 124 A HA -0.108 4.212 4.320 0.000 0.000 0.207 124 A C 2.120 179.671 177.584 -0.056 0.000 1.196 124 A CA 0.634 52.632 52.037 -0.065 0.000 0.778 124 A CB -0.190 18.781 19.000 -0.048 0.000 0.779 124 A HN 0.493 nan 8.150 nan 0.000 0.483 125 S N 0.079 115.751 115.700 -0.047 0.000 2.368 125 S HA -0.176 4.294 4.470 0.000 0.000 0.226 125 S C 1.260 175.810 174.600 -0.083 0.000 1.044 125 S CA 0.915 59.090 58.200 -0.041 0.000 1.062 125 S CB -0.317 62.880 63.200 -0.005 0.000 0.931 125 S HN 0.582 nan 8.310 nan 0.000 0.440 126 R N 2.246 122.663 120.500 -0.138 0.000 2.347 126 R HA 0.169 4.509 4.340 0.000 0.000 0.304 126 R C 0.645 176.876 176.300 -0.114 0.000 1.072 126 R CA 0.135 56.114 56.100 -0.202 0.000 0.980 126 R CB 0.449 30.548 30.300 -0.335 0.000 0.986 126 R HN 0.455 nan 8.270 nan 0.000 0.448 127 T N 0.689 115.197 114.554 -0.077 0.000 2.885 127 T HA 0.027 4.377 4.350 0.000 0.000 0.356 127 T C 1.560 176.251 174.700 -0.015 0.000 1.137 127 T CA -0.041 62.040 62.100 -0.030 0.000 1.014 127 T CB 0.561 69.426 68.868 -0.006 0.000 1.410 127 T HN 0.551 nan 8.240 nan 0.000 0.532 128 S N 0.608 116.316 115.700 0.013 0.000 2.455 128 S HA 0.157 4.627 4.470 0.000 0.000 0.199 128 S C 1.648 176.287 174.600 0.065 0.000 1.169 128 S CA 1.171 59.390 58.200 0.031 0.000 1.503 128 S CB -1.184 62.039 63.200 0.038 0.000 0.960 128 S HN 1.401 nan 8.310 nan 0.000 0.385 129 A N 1.003 123.894 122.820 0.118 0.000 2.681 129 A HA -0.294 4.026 4.320 0.000 0.000 0.311 129 A C 0.930 178.602 177.584 0.148 0.000 1.522 129 A CA 1.574 53.753 52.037 0.237 0.000 0.910 129 A CB -1.837 17.395 19.000 0.386 0.000 0.965 129 A HN 0.629 nan 8.150 nan 0.000 0.468 130 D N -0.438 120.003 120.400 0.069 0.000 2.162 130 D HA -0.015 4.625 4.640 0.000 0.000 0.252 130 D C 1.484 177.805 176.300 0.035 0.000 1.095 130 D CA 0.941 54.955 54.000 0.024 0.000 0.928 130 D CB -0.186 40.652 40.800 0.063 0.000 0.989 130 D HN 0.300 nan 8.370 nan 0.000 0.401 131 D N -0.797 119.650 120.400 0.079 0.000 2.280 131 D HA -0.175 4.465 4.640 0.000 0.000 0.206 131 D C 1.581 178.042 176.300 0.269 0.000 0.988 131 D CA 1.024 55.107 54.000 0.138 0.000 0.886 131 D CB 0.115 40.995 40.800 0.133 0.000 0.914 131 D HN 0.053 nan 8.370 nan 0.000 0.473 132 K N -0.328 120.210 120.400 0.230 0.000 2.097 132 K HA -0.093 4.227 4.320 0.000 0.000 0.206 132 K C 1.878 178.744 176.600 0.443 0.000 1.049 132 K CA 1.399 57.870 56.287 0.306 0.000 0.933 132 K CB -0.492 32.190 32.500 0.304 0.000 0.717 132 K HN 0.597 nan 8.250 nan 0.000 0.442 133 W N -1.944 119.484 121.300 0.213 0.000 3.184 133 W HA 0.193 4.853 4.660 0.000 0.000 0.182 133 W C 1.119 177.767 176.519 0.216 0.000 0.992 133 W CA -0.409 57.063 57.345 0.211 0.000 1.342 133 W CB -0.627 28.904 29.460 0.119 0.000 0.673 133 W HN -0.218 nan 8.180 nan 0.000 0.830 134 L N 2.831 123.627 121.223 -0.712 0.000 2.042 134 L HA -0.057 4.283 4.340 0.000 0.000 0.210 134 L C -0.521 176.308 176.870 -0.069 0.000 1.076 134 L CA 2.289 56.746 54.840 -0.638 0.000 0.749 134 L CB -1.982 39.599 42.059 -0.798 0.000 0.893 134 L HN -0.180 nan 8.230 nan 0.000 0.432 135 P HA -0.178 nan 4.420 nan 0.000 0.217 135 P C 2.065 179.263 177.300 -0.170 0.000 1.150 135 P CA 1.114 64.145 63.100 -0.115 0.000 0.832 135 P CB -0.005 31.434 31.700 -0.434 0.000 0.787 136 L N -2.210 119.005 121.223 -0.014 0.000 2.042 136 L HA -0.235 4.105 4.340 0.000 0.000 0.210 136 L C 2.475 179.508 176.870 0.273 0.000 1.076 136 L CA 1.685 56.668 54.840 0.239 0.000 0.749 136 L CB -0.654 41.712 42.059 0.511 0.000 0.893 136 L HN -0.073 nan 8.230 nan 0.000 0.432 137 Y N 0.121 120.509 120.300 0.147 0.000 2.133 137 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 137 Y C 2.286 178.270 175.900 0.140 0.000 1.134 137 Y CA 1.775 59.960 58.100 0.142 0.000 1.133 137 Y CB -0.328 38.212 38.460 0.132 0.000 0.987 137 Y HN 0.077 nan 8.280 nan 0.000 0.502 138 L N -0.687 120.656 121.223 0.200 0.000 2.079 138 L HA -0.265 4.075 4.340 0.000 0.000 0.210 138 L C 2.351 179.414 176.870 0.322 0.000 1.081 138 L CA 1.356 56.340 54.840 0.240 0.000 0.752 138 L CB -0.796 41.371 42.059 0.181 0.000 0.896 138 L HN 0.260 nan 8.230 nan 0.000 0.433 139 L N -0.463 120.873 121.223 0.188 0.000 2.156 139 L HA -0.040 4.300 4.340 0.000 0.000 0.208 139 L C 2.633 179.647 176.870 0.241 0.000 1.095 139 L CA 1.015 55.962 54.840 0.177 0.000 0.770 139 L CB -0.928 41.161 42.059 0.049 0.000 0.914 139 L HN 0.282 nan 8.230 nan 0.000 0.439 140 G N -0.048 108.853 108.800 0.167 0.000 2.471 140 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 140 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 140 G C 1.590 176.502 174.900 0.020 0.000 1.125 140 G CA 0.221 45.394 45.100 0.122 0.000 0.775 140 G HN 0.238 nan 8.290 nan 0.000 0.548 141 L N -0.980 120.207 121.223 -0.060 0.000 2.291 141 L HA 0.058 4.398 4.340 0.000 0.000 0.214 141 L C 2.397 179.325 176.870 0.095 0.000 1.120 141 L CA 0.491 55.151 54.840 -0.300 0.000 0.799 141 L CB -0.309 41.364 42.059 -0.643 0.000 0.925 141 L HN 0.361 nan 8.230 nan 0.000 0.446 142 Y N 1.050 121.506 120.300 0.261 0.000 2.242 142 Y HA -0.308 4.242 4.550 0.000 0.000 0.291 142 Y C 2.824 178.864 175.900 0.232 0.000 1.137 142 Y CA 1.414 59.730 58.100 0.359 0.000 1.181 142 Y CB 0.092 38.805 38.460 0.422 0.000 0.989 142 Y HN 0.041 nan 8.280 nan 0.000 0.527 143 R N 0.192 120.719 120.500 0.046 0.000 2.066 143 R HA -0.120 4.220 4.340 0.000 0.000 0.232 143 R C 1.837 178.146 176.300 0.015 0.000 1.131 143 R CA 2.108 58.188 56.100 -0.034 0.000 0.955 143 R CB -0.969 29.376 30.300 0.075 0.000 0.851 143 R HN 0.287 nan 8.270 nan 0.000 0.432 144 V N 0.372 120.330 119.914 0.072 0.000 2.427 144 V HA -0.048 4.072 4.120 0.000 0.000 0.248 144 V C 2.289 178.547 176.094 0.272 0.000 1.051 144 V CA 1.897 64.289 62.300 0.154 0.000 1.048 144 V CB -0.883 30.996 31.823 0.092 0.000 0.666 144 V HN 0.667 nan 8.190 nan 0.000 0.456 145 G N -0.328 108.663 108.800 0.318 0.000 2.443 145 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 145 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 145 G C 1.683 176.648 174.900 0.107 0.000 1.131 145 G CA 0.684 45.957 45.100 0.288 0.000 0.775 145 G HN 0.407 nan 8.290 nan 0.000 0.547 146 R N -0.060 120.451 120.500 0.018 0.000 2.094 146 R HA -0.075 4.265 4.340 0.000 0.000 0.239 146 R C 1.646 177.967 176.300 0.035 0.000 1.137 146 R CA 1.625 57.710 56.100 -0.025 0.000 0.943 146 R CB -0.780 29.448 30.300 -0.120 0.000 0.850 146 R HN 0.361 nan 8.270 nan 0.000 0.433 147 T N -0.964 113.630 114.554 0.066 0.000 2.732 147 T HA 0.048 4.398 4.350 0.000 0.000 0.287 147 T C 0.524 175.299 174.700 0.125 0.000 0.993 147 T CA -0.139 62.011 62.100 0.084 0.000 0.966 147 T CB 1.171 70.089 68.868 0.082 0.000 1.047 147 T HN 0.247 nan 8.240 nan 0.000 0.527 148 Q N -0.531 119.348 119.800 0.132 0.000 1.907 148 Q HA 0.165 4.505 4.340 0.000 0.000 0.195 148 Q C -0.428 175.689 176.000 0.195 0.000 0.742 148 Q CA 0.011 55.920 55.803 0.177 0.000 0.877 148 Q CB 0.567 29.361 28.738 0.093 0.000 1.216 148 Q HN 0.690 nan 8.270 nan 0.000 0.417 149 M N -0.758 118.859 119.600 0.028 0.000 2.528 149 M HA 0.493 4.973 4.480 0.000 0.000 0.318 149 M C -1.908 173.994 176.300 -0.663 0.000 1.195 149 M CA -2.141 53.069 55.300 -0.150 0.000 1.000 149 M CB -0.575 31.965 32.600 -0.098 0.000 1.615 149 M HN -0.344 nan 8.290 nan 0.000 0.469 150 P HA -0.192 nan 4.420 nan 0.000 0.226 150 P C 1.059 177.924 177.300 -0.725 0.000 1.139 150 P CA 1.330 63.843 63.100 -0.978 0.000 0.777 150 P CB -0.208 31.288 31.700 -0.341 0.000 0.757 151 E N -0.852 119.038 120.200 -0.516 0.000 2.268 151 E HA -0.205 4.145 4.350 0.000 0.000 0.195 151 E C 1.576 178.102 176.600 -0.124 0.000 0.995 151 E CA 0.750 57.011 56.400 -0.231 0.000 0.836 151 E CB -0.238 29.388 29.700 -0.123 0.000 0.763 151 E HN 0.358 nan 8.360 nan 0.000 0.491 152 Y N -0.173 120.158 120.300 0.051 0.000 2.081 152 Y HA -0.121 4.429 4.550 0.000 0.000 0.280 152 Y C 1.804 177.753 175.900 0.082 0.000 1.163 152 Y CA 0.920 59.068 58.100 0.079 0.000 1.135 152 Y CB -1.052 37.463 38.460 0.092 0.000 0.970 152 Y HN -0.165 nan 8.280 nan 0.000 0.498 153 R N 0.766 121.531 120.500 0.442 0.000 2.386 153 R HA 0.083 4.423 4.340 0.000 0.000 0.216 153 R C 0.767 177.132 176.300 0.108 0.000 1.119 153 R CA 0.429 56.689 56.100 0.267 0.000 1.158 153 R CB -0.352 30.116 30.300 0.280 0.000 1.057 153 R HN 0.327 nan 8.270 nan 0.000 0.489 154 K N -1.876 118.573 120.400 0.082 0.000 2.558 154 K HA 0.217 4.537 4.320 0.000 0.000 0.215 154 K C 0.906 177.544 176.600 0.063 0.000 1.298 154 K CA 0.242 56.555 56.287 0.044 0.000 1.008 154 K CB 0.650 33.150 32.500 -0.000 0.000 1.073 154 K HN -0.093 nan 8.250 nan 0.000 0.606 155 K N -0.320 120.138 120.400 0.096 0.000 2.399 155 K HA 0.295 4.615 4.320 0.000 0.000 0.196 155 K C 1.243 177.927 176.600 0.140 0.000 1.103 155 K CA 0.077 56.429 56.287 0.108 0.000 0.986 155 K CB 0.574 33.137 32.500 0.104 0.000 0.952 155 K HN 0.023 nan 8.250 nan 0.000 0.541 156 L N 1.118 122.441 121.223 0.168 0.000 2.270 156 L HA 0.024 4.364 4.340 0.000 0.000 0.210 156 L C 2.283 179.275 176.870 0.203 0.000 1.104 156 L CA 0.556 55.521 54.840 0.209 0.000 0.804 156 L CB 0.003 42.213 42.059 0.252 0.000 0.937 156 L HN 0.333 nan 8.230 nan 0.000 0.450 157 M N -0.214 119.462 119.600 0.127 0.000 2.117 157 M HA -0.254 4.226 4.480 0.000 0.000 0.262 157 M C 1.051 177.419 176.300 0.113 0.000 1.065 157 M CA 2.071 57.422 55.300 0.086 0.000 1.114 157 M CB -0.050 32.580 32.600 0.049 0.000 1.361 157 M HN 0.122 nan 8.290 nan 0.000 0.408 158 D N -0.095 120.378 120.400 0.122 0.000 2.347 158 D HA 0.061 4.701 4.640 0.000 0.000 0.213 158 D C 1.799 178.205 176.300 0.176 0.000 0.985 158 D CA 0.933 55.010 54.000 0.128 0.000 0.879 158 D CB -0.235 40.629 40.800 0.107 0.000 0.919 158 D HN 0.559 nan 8.370 nan 0.000 0.526 159 G N 1.263 110.192 108.800 0.214 0.000 2.434 159 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 159 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 159 G C 1.572 176.664 174.900 0.319 0.000 1.202 159 G CA 0.920 46.187 45.100 0.278 0.000 0.788 159 G HN 0.343 nan 8.290 nan 0.000 0.539 160 L N 0.514 121.939 121.223 0.336 0.000 2.079 160 L HA 0.047 4.387 4.340 0.000 0.000 0.210 160 L C 2.434 179.408 176.870 0.173 0.000 1.081 160 L CA 2.443 57.459 54.840 0.294 0.000 0.752 160 L CB -1.804 40.448 42.059 0.321 0.000 0.896 160 L HN 0.196 nan 8.230 nan 0.000 0.433 161 T N -4.384 110.259 114.554 0.147 0.000 3.148 161 T HA 0.087 4.437 4.350 0.000 0.000 0.253 161 T C 1.232 176.002 174.700 0.116 0.000 1.134 161 T CA 0.822 62.983 62.100 0.103 0.000 1.051 161 T CB -0.665 68.251 68.868 0.079 0.000 0.959 161 T HN 0.386 nan 8.240 nan 0.000 0.525 162 N N 0.894 119.691 118.700 0.161 0.000 2.205 162 N HA 0.121 4.861 4.740 0.000 0.000 0.201 162 N C 0.901 176.522 175.510 0.184 0.000 1.128 162 N CA -0.084 53.073 53.050 0.179 0.000 0.867 162 N CB 0.369 38.994 38.487 0.230 0.000 0.996 162 N HN 0.486 nan 8.380 nan 0.000 0.503 163 Q N -0.686 119.219 119.800 0.175 0.000 2.237 163 Q HA 0.265 4.605 4.340 0.000 0.000 0.252 163 Q C -0.050 175.975 176.000 0.042 0.000 0.877 163 Q CA 0.035 55.945 55.803 0.178 0.000 1.011 163 Q CB 0.330 29.208 28.738 0.232 0.000 1.118 163 Q HN 0.351 nan 8.270 nan 0.000 0.458 164 C N 0.538 119.863 119.300 0.043 0.000 3.491 164 C HA 0.142 4.602 4.460 0.000 0.000 0.298 164 C C 0.576 175.575 174.990 0.014 0.000 1.424 164 C CA -0.515 58.501 59.018 -0.004 0.000 1.772 164 C CB 0.130 27.868 27.740 -0.004 0.000 2.447 164 C HN 0.270 nan 8.230 nan 0.000 0.670 165 K N 2.752 123.178 120.400 0.044 0.000 2.062 165 K HA 0.090 4.410 4.320 0.000 0.000 0.251 165 K C 0.355 176.971 176.600 0.027 0.000 1.113 165 K CA 0.606 56.914 56.287 0.035 0.000 1.096 165 K CB -0.271 32.254 32.500 0.040 0.000 1.099 165 K HN 0.357 nan 8.250 nan 0.000 0.350 166 M N 1.348 120.956 119.600 0.013 0.000 2.297 166 M HA -0.245 4.235 4.480 0.000 0.000 0.200 166 M C 0.086 176.393 176.300 0.011 0.000 0.414 166 M CA 0.833 56.138 55.300 0.009 0.000 0.449 166 M CB -2.424 30.183 32.600 0.012 0.000 1.436 166 M HN 0.581 nan 8.290 nan 0.000 0.912 167 I N -1.133 119.428 120.570 -0.015 0.000 3.486 167 I HA 0.128 4.298 4.170 0.000 0.000 0.263 167 I C 0.859 176.890 176.117 -0.143 0.000 1.088 167 I CA 0.351 61.615 61.300 -0.061 0.000 1.548 167 I CB -0.196 37.777 38.000 -0.046 0.000 1.776 167 I HN 0.529 nan 8.210 nan 0.000 0.397 168 N N 3.630 122.243 118.700 -0.145 0.000 2.558 168 N HA -0.202 4.538 4.740 0.000 0.000 0.302 168 N C -0.417 174.946 175.510 -0.245 0.000 1.322 168 N CA 0.981 53.934 53.050 -0.162 0.000 0.687 168 N CB -0.174 38.260 38.487 -0.087 0.000 0.992 168 N HN 0.512 nan 8.380 nan 0.000 0.524 169 E N 1.501 121.484 120.200 -0.362 0.000 3.658 169 E HA 0.337 4.687 4.350 0.000 0.000 0.302 169 E C 0.624 177.083 176.600 -0.234 0.000 0.845 169 E CA 0.005 56.160 56.400 -0.407 0.000 1.239 169 E CB 0.024 29.209 29.700 -0.858 0.000 2.708 169 E HN 0.701 nan 8.360 nan 0.000 0.533 170 Q N -1.420 118.242 119.800 -0.229 0.000 2.237 170 Q HA 0.336 4.676 4.340 0.000 0.000 0.439 170 Q C -0.880 175.152 176.000 0.054 0.000 0.495 170 Q CA -0.413 55.363 55.803 -0.046 0.000 0.998 170 Q CB 0.748 29.491 28.738 0.009 0.000 1.113 170 Q HN 0.206 nan 8.270 nan 0.000 0.288 171 F N 0.169 120.073 119.950 -0.077 0.000 2.835 171 F HA 0.428 4.955 4.527 0.000 0.000 0.373 171 F C 0.943 176.723 175.800 -0.033 0.000 1.209 171 F CA -0.085 57.890 58.000 -0.043 0.000 1.082 171 F CB 1.781 40.800 39.000 0.033 0.000 1.472 171 F HN 0.494 nan 8.300 nan 0.000 0.519 172 E N -0.333 119.560 120.200 -0.511 0.000 3.874 172 E HA 0.267 4.617 4.350 0.000 0.000 0.216 172 E C -2.335 174.224 176.600 -0.067 0.000 1.307 172 E CA -0.295 55.945 56.400 -0.266 0.000 1.536 172 E CB 0.465 30.011 29.700 -0.257 0.000 1.996 172 E HN 0.329 nan 8.360 nan 0.000 0.602 173 P HA 0.183 nan 4.420 nan 0.000 0.307 173 P C -0.071 177.428 177.300 0.331 0.000 1.306 173 P CA -0.048 63.129 63.100 0.129 0.000 0.742 173 P CB 0.839 32.615 31.700 0.127 0.000 1.349 174 L N -2.078 119.290 121.223 0.241 0.000 3.337 174 L HA 0.242 4.582 4.340 0.000 0.000 0.313 174 L C 0.180 177.128 176.870 0.129 0.000 1.071 174 L CA 0.124 55.086 54.840 0.204 0.000 1.192 174 L CB 0.511 42.647 42.059 0.127 0.000 1.895 174 L HN 0.028 nan 8.230 nan 0.000 0.596 175 V N 3.295 123.265 119.914 0.093 0.000 2.599 175 V HA 0.209 4.329 4.120 0.000 0.000 0.300 175 V C -1.883 174.210 176.094 -0.002 0.000 1.034 175 V CA -1.120 61.195 62.300 0.026 0.000 1.115 175 V CB 0.432 32.251 31.823 -0.008 0.000 0.934 175 V HN 0.090 nan 8.190 nan 0.000 0.485 176 P HA 0.112 nan 4.420 nan 0.000 0.267 176 P C 0.504 177.640 177.300 -0.273 0.000 1.200 176 P CA 0.092 63.096 63.100 -0.160 0.000 0.772 176 P CB 0.618 32.229 31.700 -0.148 0.000 0.855 177 E N 2.449 122.377 120.200 -0.452 0.000 1.987 177 E HA -0.118 4.232 4.350 0.000 0.000 0.198 177 E C 1.180 177.521 176.600 -0.433 0.000 0.968 177 E CA 1.160 57.248 56.400 -0.519 0.000 0.867 177 E CB -0.857 28.535 29.700 -0.512 0.000 0.819 177 E HN 0.676 nan 8.360 nan 0.000 0.516 178 G N 1.475 110.037 108.800 -0.395 0.000 2.269 178 G HA2 -0.371 3.589 3.960 0.000 0.000 0.277 178 G HA3 -0.371 3.589 3.960 0.000 0.000 0.277 178 G C -0.262 174.538 174.900 -0.167 0.000 1.008 178 G CA 0.900 45.887 45.100 -0.189 0.000 0.774 178 G HN 0.489 nan 8.290 nan 0.000 0.511 179 R N -1.976 118.381 120.500 -0.238 0.000 2.288 179 R HA -0.149 4.191 4.340 0.000 0.000 0.345 179 R C 0.105 176.267 176.300 -0.230 0.000 1.094 179 R CA 1.089 57.050 56.100 -0.232 0.000 0.897 179 R CB -1.161 29.065 30.300 -0.123 0.000 2.636 179 R HN 0.544 nan 8.270 nan 0.000 0.491 180 D N 0.061 120.269 120.400 -0.319 0.000 1.689 180 D HA 0.101 4.742 4.640 0.000 0.000 0.643 180 D C 1.019 177.146 176.300 -0.288 0.000 0.804 180 D CA 0.592 54.443 54.000 -0.248 0.000 1.125 180 D CB 0.116 40.798 40.800 -0.197 0.000 1.506 180 D HN 0.282 nan 8.370 nan 0.000 0.499 181 I N 0.298 120.599 120.570 -0.448 0.000 2.956 181 I HA 0.110 4.280 4.170 0.000 0.000 0.233 181 I C 1.642 177.465 176.117 -0.489 0.000 1.054 181 I CA 0.364 61.424 61.300 -0.401 0.000 1.456 181 I CB -0.423 37.354 38.000 -0.371 0.000 1.297 181 I HN -0.028 nan 8.210 nan 0.000 0.448 182 F N 0.441 120.046 119.950 -0.575 0.000 2.727 182 F HA 0.320 4.847 4.527 0.000 0.000 0.302 182 F C 1.089 176.311 175.800 -0.963 0.000 1.097 182 F CA -0.472 56.807 58.000 -1.200 0.000 1.330 182 F CB -1.321 36.889 39.000 -1.317 0.000 1.084 182 F HN 0.002 nan 8.300 nan 0.000 0.578 183 D N 1.108 121.112 120.400 -0.660 0.000 2.269 183 D HA -0.106 4.534 4.640 0.000 0.000 0.208 183 D C 2.270 178.484 176.300 -0.142 0.000 0.963 183 D CA 0.817 54.629 54.000 -0.314 0.000 0.864 183 D CB -0.164 40.441 40.800 -0.324 0.000 0.936 183 D HN 0.227 nan 8.370 nan 0.000 0.505 184 V N 0.615 120.421 119.914 -0.179 0.000 2.380 184 V HA -0.259 3.861 4.120 0.000 0.000 0.251 184 V C 1.781 177.969 176.094 0.157 0.000 1.063 184 V CA 1.289 63.589 62.300 0.001 0.000 1.055 184 V CB -0.614 31.237 31.823 0.045 0.000 0.657 184 V HN 0.366 nan 8.190 nan 0.000 0.455 185 W N 0.896 122.134 121.300 -0.102 0.000 2.374 185 W HA -0.015 4.645 4.660 0.000 0.000 0.288 185 W C 2.563 179.068 176.519 -0.024 0.000 1.218 185 W CA 0.903 58.089 57.345 -0.266 0.000 1.245 185 W CB -1.798 27.183 29.460 -0.798 0.000 1.126 185 W HN 0.348 nan 8.180 nan 0.000 0.545 186 G N 0.624 109.633 108.800 0.349 0.000 2.505 186 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 186 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 186 G C 1.226 176.293 174.900 0.278 0.000 1.145 186 G CA 1.240 46.582 45.100 0.404 0.000 0.761 186 G HN 0.382 nan 8.290 nan 0.000 0.571 187 N N 0.562 119.379 118.700 0.195 0.000 2.362 187 N HA 0.081 4.821 4.740 0.000 0.000 0.204 187 N C -0.459 175.129 175.510 0.129 0.000 1.166 187 N CA -0.151 52.983 53.050 0.140 0.000 0.831 187 N CB 0.289 38.835 38.487 0.098 0.000 1.008 187 N HN 0.190 nan 8.380 nan 0.000 0.472 188 D N -0.068 120.431 120.400 0.165 0.000 2.373 188 D HA 0.119 4.760 4.640 0.000 0.000 0.227 188 D C 0.489 176.876 176.300 0.146 0.000 1.091 188 D CA -0.195 53.889 54.000 0.141 0.000 0.840 188 D CB 1.120 42.001 40.800 0.134 0.000 1.060 188 D HN 0.073 nan 8.370 nan 0.000 0.502 189 S N 3.747 119.513 115.700 0.110 0.000 2.380 189 S HA -0.195 4.275 4.470 0.000 0.000 0.229 189 S C 1.551 176.215 174.600 0.106 0.000 1.043 189 S CA 0.964 59.226 58.200 0.104 0.000 1.038 189 S CB -0.036 63.226 63.200 0.104 0.000 0.872 189 S HN 0.607 nan 8.310 nan 0.000 0.456 190 N N 0.290 119.057 118.700 0.111 0.000 2.216 190 N HA -0.029 4.711 4.740 0.000 0.000 0.183 190 N C 1.545 177.103 175.510 0.080 0.000 1.017 190 N CA 1.002 54.108 53.050 0.093 0.000 0.861 190 N CB -0.433 38.106 38.487 0.085 0.000 0.986 190 N HN 0.571 nan 8.380 nan 0.000 0.428 191 Y N 2.417 122.693 120.300 -0.039 0.000 2.114 191 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 191 Y C 2.697 178.527 175.900 -0.117 0.000 1.143 191 Y CA 2.467 60.516 58.100 -0.085 0.000 1.135 191 Y CB -0.661 37.744 38.460 -0.093 0.000 0.980 191 Y HN 0.131 nan 8.280 nan 0.000 0.499 192 T N -1.756 112.730 114.554 -0.113 0.000 2.803 192 T HA -0.229 4.121 4.350 0.000 0.000 0.269 192 T C 1.710 176.242 174.700 -0.280 0.000 1.052 192 T CA 1.851 63.763 62.100 -0.314 0.000 1.136 192 T CB -0.415 68.379 68.868 -0.123 0.000 0.864 192 T HN 0.358 nan 8.240 nan 0.000 0.467 193 K N 0.481 120.825 120.400 -0.094 0.000 2.155 193 K HA 0.197 4.517 4.320 0.000 0.000 0.203 193 K C 2.222 178.850 176.600 0.046 0.000 1.052 193 K CA 1.090 57.414 56.287 0.062 0.000 0.948 193 K CB -0.276 32.341 32.500 0.196 0.000 0.728 193 K HN 0.413 nan 8.250 nan 0.000 0.448 194 I N 0.721 121.263 120.570 -0.046 0.000 2.252 194 I HA -0.259 3.911 4.170 0.000 0.000 0.245 194 I C 2.361 178.379 176.117 -0.164 0.000 1.102 194 I CA 0.994 62.286 61.300 -0.014 0.000 1.385 194 I CB -0.459 37.527 38.000 -0.024 0.000 1.064 194 I HN 0.030 nan 8.210 nan 0.000 0.414 195 V N -0.075 119.618 119.914 -0.368 0.000 2.358 195 V HA -0.173 3.947 4.120 0.000 0.000 0.246 195 V C 2.542 178.475 176.094 -0.269 0.000 1.047 195 V CA 1.738 63.835 62.300 -0.339 0.000 1.035 195 V CB -1.096 30.418 31.823 -0.516 0.000 0.658 195 V HN 0.308 nan 8.190 nan 0.000 0.452 196 A N 0.557 123.118 122.820 -0.431 0.000 1.930 196 A HA 0.174 4.494 4.320 0.000 0.000 0.217 196 A C 2.473 179.658 177.584 -0.666 0.000 1.175 196 A CA 2.090 53.672 52.037 -0.758 0.000 0.627 196 A CB -1.036 17.119 19.000 -1.407 0.000 0.815 196 A HN 1.047 nan 8.150 nan 0.000 0.443 197 A N -0.688 122.015 122.820 -0.195 0.000 2.014 197 A HA 0.118 4.438 4.320 0.000 0.000 0.218 197 A C 2.151 179.689 177.584 -0.077 0.000 1.163 197 A CA 1.486 53.562 52.037 0.065 0.000 0.652 197 A CB -0.609 18.480 19.000 0.149 0.000 0.808 197 A HN 0.318 nan 8.150 nan 0.000 0.449 198 V N 0.142 120.001 119.914 -0.091 0.000 2.323 198 V HA -0.229 3.891 4.120 0.000 0.000 0.244 198 V C 2.281 178.518 176.094 0.238 0.000 1.041 198 V CA 2.407 64.743 62.300 0.061 0.000 1.025 198 V CB -0.678 31.202 31.823 0.096 0.000 0.656 198 V HN 0.670 nan 8.190 nan 0.000 0.451 199 D N -0.675 119.788 120.400 0.106 0.000 2.117 199 D HA -0.223 4.417 4.640 0.000 0.000 0.197 199 D C 2.181 178.600 176.300 0.198 0.000 0.987 199 D CA 1.578 55.698 54.000 0.201 0.000 0.829 199 D CB -0.098 40.822 40.800 0.199 0.000 0.961 199 D HN 0.323 nan 8.370 nan 0.000 0.460 200 M N -0.885 118.673 119.600 -0.071 0.000 2.117 200 M HA -0.116 4.364 4.480 0.000 0.000 0.262 200 M C 1.836 178.313 176.300 0.295 0.000 1.065 200 M CA 1.248 56.595 55.300 0.079 0.000 1.114 200 M CB -0.209 32.345 32.600 -0.075 0.000 1.361 200 M HN 0.162 nan 8.290 nan 0.000 0.408 201 F N 0.178 120.165 119.950 0.062 0.000 2.095 201 F HA -0.236 4.291 4.527 0.000 0.000 0.298 201 F C 1.298 177.087 175.800 -0.017 0.000 1.104 201 F CA 1.845 59.847 58.000 0.003 0.000 1.232 201 F CB -0.228 38.533 39.000 -0.399 0.000 0.987 201 F HN 0.087 nan 8.300 nan 0.000 0.475 202 F N -1.688 118.406 119.950 0.240 0.000 2.743 202 F HA 0.018 4.545 4.527 0.000 0.000 0.297 202 F C 2.149 178.000 175.800 0.084 0.000 1.131 202 F CA 0.591 58.671 58.000 0.133 0.000 1.426 202 F CB -0.519 38.612 39.000 0.218 0.000 1.116 202 F HN 0.068 nan 8.300 nan 0.000 0.583 203 H N 0.014 119.184 119.070 0.166 0.000 2.428 203 H HA -0.158 4.398 4.556 0.000 0.000 0.296 203 H C 2.151 177.395 175.328 -0.141 0.000 1.062 203 H CA 1.744 57.836 56.048 0.074 0.000 1.350 203 H CB 0.138 29.981 29.762 0.135 0.000 1.403 203 H HN 0.177 nan 8.280 nan 0.000 0.533 204 M N -0.421 118.989 119.600 -0.316 0.000 2.160 204 M HA 0.090 4.570 4.480 0.000 0.000 0.264 204 M C -0.162 175.629 176.300 -0.848 0.000 1.073 204 M CA 1.333 56.142 55.300 -0.820 0.000 1.142 204 M CB 0.023 31.789 32.600 -1.391 0.000 1.358 204 M HN 0.111 nan 8.290 nan 0.000 0.422 205 F N 1.173 120.895 119.950 -0.381 0.000 2.441 205 F HA 0.356 4.883 4.527 0.000 0.000 0.337 205 F C 1.093 176.903 175.800 0.016 0.000 1.182 205 F CA -0.379 57.472 58.000 -0.247 0.000 1.279 205 F CB -0.413 38.308 39.000 -0.466 0.000 1.614 205 F HN 0.084 nan 8.300 nan 0.000 0.574 206 K N 0.613 121.050 120.400 0.062 0.000 2.097 206 K HA -0.115 4.205 4.320 0.000 0.000 0.205 206 K C 1.567 178.247 176.600 0.133 0.000 1.050 206 K CA 1.167 57.509 56.287 0.091 0.000 0.938 206 K CB 0.054 32.542 32.500 -0.021 0.000 0.718 206 K HN 0.356 nan 8.250 nan 0.000 0.442 207 K N 0.193 120.668 120.400 0.125 0.000 2.525 207 K HA -0.021 4.299 4.320 0.000 0.000 0.192 207 K C 0.488 177.171 176.600 0.139 0.000 1.029 207 K CA 0.028 56.379 56.287 0.106 0.000 1.029 207 K CB -0.020 32.522 32.500 0.071 0.000 0.814 207 K HN 0.232 nan 8.250 nan 0.000 0.503 208 H N 0.946 120.105 119.070 0.148 0.000 2.690 208 H HA -0.020 4.536 4.556 0.000 0.000 0.365 208 H C 0.493 175.853 175.328 0.054 0.000 1.142 208 H CA 0.623 56.767 56.048 0.159 0.000 1.417 208 H CB 1.186 31.163 29.762 0.358 0.000 1.446 208 H HN 0.066 nan 8.280 nan 0.000 0.599 209 E N 1.988 121.978 120.200 -0.350 0.000 2.047 209 E HA -0.111 4.239 4.350 0.000 0.000 0.191 209 E C 2.020 178.520 176.600 -0.167 0.000 0.987 209 E CA 1.369 57.644 56.400 -0.209 0.000 0.799 209 E CB -0.107 29.443 29.700 -0.249 0.000 0.752 209 E HN 0.442 nan 8.360 nan 0.000 0.449 210 C N 0.956 120.264 119.300 0.013 0.000 2.539 210 C HA 0.246 4.706 4.460 0.000 0.000 0.271 210 C C 2.297 176.597 174.990 -1.150 0.000 1.412 210 C CA 0.070 58.786 59.018 -0.503 0.000 1.729 210 C CB -1.542 26.159 27.740 -0.064 0.000 1.739 210 C HN 0.452 nan 8.230 nan 0.000 0.570 211 A N 1.234 123.590 122.820 -0.773 0.000 2.259 211 A HA -0.089 4.231 4.320 0.000 0.000 0.212 211 A C 2.189 179.380 177.584 -0.655 0.000 1.178 211 A CA 1.626 53.172 52.037 -0.818 0.000 0.734 211 A CB -0.420 18.515 19.000 -0.108 0.000 0.774 211 A HN 0.710 nan 8.150 nan 0.000 0.481 212 S N -1.124 114.154 115.700 -0.704 0.000 2.481 212 S HA -0.036 4.434 4.470 0.000 0.000 0.231 212 S C 1.565 175.678 174.600 -0.812 0.000 0.996 212 S CA 0.595 58.318 58.200 -0.796 0.000 0.942 212 S CB -0.921 62.040 63.200 -0.398 0.000 0.768 212 S HN 0.559 nan 8.310 nan 0.000 0.520 213 F N 1.935 121.563 119.950 -0.536 0.000 2.269 213 F HA 0.001 4.528 4.527 0.000 0.000 0.301 213 F C 2.956 178.600 175.800 -0.260 0.000 1.082 213 F CA 0.279 58.095 58.000 -0.307 0.000 1.360 213 F CB -0.173 38.707 39.000 -0.200 0.000 1.041 213 F HN 0.133 nan 8.300 nan 0.000 0.512 214 R N 0.616 120.988 120.500 -0.212 0.000 2.096 214 R HA -0.186 4.155 4.340 0.000 0.000 0.240 214 R C 0.111 176.473 176.300 0.102 0.000 1.139 214 R CA 1.173 57.272 56.100 -0.002 0.000 0.952 214 R CB -1.168 29.176 30.300 0.072 0.000 0.854 214 R HN 0.340 nan 8.270 nan 0.000 0.436 215 Y N -0.132 120.261 120.300 0.156 0.000 2.624 215 Y HA 0.339 4.889 4.550 0.000 0.000 0.354 215 Y C 1.367 177.366 175.900 0.165 0.000 1.051 215 Y CA -0.154 58.033 58.100 0.145 0.000 1.377 215 Y CB 0.497 39.025 38.460 0.112 0.000 1.168 215 Y HN 0.269 nan 8.280 nan 0.000 0.525 216 G N 1.533 110.490 108.800 0.262 0.000 2.797 216 G HA2 -0.266 3.695 3.960 0.000 0.000 0.195 216 G HA3 -0.266 3.695 3.960 0.000 0.000 0.195 216 G C 0.776 175.823 174.900 0.246 0.000 1.026 216 G CA 0.201 45.433 45.100 0.220 0.000 0.759 216 G HN 0.534 nan 8.290 nan 0.000 0.475 217 T N 0.410 115.111 114.554 0.245 0.000 3.054 217 T HA 0.393 4.743 4.350 0.000 0.000 0.255 217 T C 2.043 176.912 174.700 0.283 0.000 1.035 217 T CA 0.724 62.986 62.100 0.269 0.000 0.941 217 T CB -0.000 68.985 68.868 0.195 0.000 1.026 217 T HN 0.386 nan 8.240 nan 0.000 0.533 218 I N 1.551 122.282 120.570 0.270 0.000 2.394 218 I HA -0.084 4.086 4.170 0.000 0.000 0.251 218 I C 1.953 178.209 176.117 0.232 0.000 1.136 218 I CA 1.129 62.590 61.300 0.267 0.000 1.425 218 I CB 0.162 38.324 38.000 0.271 0.000 1.079 218 I HN 0.147 nan 8.210 nan 0.000 0.425 219 V N -1.921 118.112 119.914 0.197 0.000 3.383 219 V HA -0.117 4.003 4.120 0.000 0.000 0.272 219 V C 2.068 178.271 176.094 0.181 0.000 1.181 219 V CA 1.525 63.909 62.300 0.139 0.000 1.171 219 V CB -0.995 30.849 31.823 0.034 0.000 0.800 219 V HN 0.412 nan 8.190 nan 0.000 0.515 220 S N 0.279 116.144 115.700 0.275 0.000 2.456 220 S HA 0.101 4.571 4.470 0.000 0.000 0.224 220 S C 1.365 176.043 174.600 0.129 0.000 1.035 220 S CA -0.200 58.179 58.200 0.298 0.000 0.940 220 S CB -0.224 63.196 63.200 0.366 0.000 0.799 220 S HN 0.727 nan 8.310 nan 0.000 0.508 221 R N 0.375 120.919 120.500 0.074 0.000 2.399 221 R HA 0.068 4.408 4.340 0.000 0.000 0.324 221 R C -0.805 175.417 176.300 -0.129 0.000 1.030 221 R CA 0.439 56.319 56.100 -0.367 0.000 0.984 221 R CB -0.928 29.273 30.300 -0.166 0.000 0.961 221 R HN 0.416 nan 8.270 nan 0.000 0.433 222 F N 0.989 120.800 119.950 -0.231 0.000 2.965 222 F HA -0.272 4.255 4.527 0.000 0.000 0.287 222 F C 0.366 176.159 175.800 -0.012 0.000 0.790 222 F CA 0.597 58.536 58.000 -0.103 0.000 1.279 222 F CB -0.995 37.959 39.000 -0.077 0.000 1.409 222 F HN 0.585 nan 8.300 nan 0.000 0.446 223 K N 1.484 121.952 120.400 0.113 0.000 2.447 223 K HA 0.067 4.387 4.320 0.000 0.000 0.281 223 K C 0.585 177.264 176.600 0.132 0.000 1.031 223 K CA 0.913 57.276 56.287 0.127 0.000 1.019 223 K CB 0.257 32.837 32.500 0.133 0.000 0.918 223 K HN 0.275 nan 8.250 nan 0.000 0.476 224 D N 1.806 122.281 120.400 0.126 0.000 2.981 224 D HA -0.164 4.476 4.640 0.000 0.000 0.223 224 D C -0.523 175.878 176.300 0.168 0.000 1.151 224 D CA 0.813 54.884 54.000 0.118 0.000 0.827 224 D CB -1.870 38.988 40.800 0.097 0.000 1.101 224 D HN 0.477 nan 8.370 nan 0.000 0.426 225 C N -0.088 119.333 119.300 0.202 0.000 2.660 225 C HA 0.651 5.111 4.460 0.000 0.000 0.265 225 C C 2.190 177.290 174.990 0.183 0.000 1.573 225 C CA -0.124 59.045 59.018 0.252 0.000 1.751 225 C CB -0.451 27.494 27.740 0.341 0.000 3.033 225 C HN 0.548 nan 8.230 nan 0.000 0.511 226 A N 1.269 124.181 122.820 0.153 0.000 1.933 226 A HA 0.057 4.377 4.320 0.000 0.000 0.218 226 A C 2.370 180.114 177.584 0.266 0.000 1.175 226 A CA 2.040 54.175 52.037 0.162 0.000 0.628 226 A CB -0.568 18.492 19.000 0.100 0.000 0.814 226 A HN 0.656 nan 8.150 nan 0.000 0.444 227 A N -0.105 122.885 122.820 0.283 0.000 1.917 227 A HA -0.136 4.184 4.320 0.000 0.000 0.219 227 A C 2.176 180.010 177.584 0.418 0.000 1.182 227 A CA 1.629 53.936 52.037 0.451 0.000 0.633 227 A CB -0.669 18.516 19.000 0.309 0.000 0.819 227 A HN 0.490 nan 8.150 nan 0.000 0.448 228 L N -1.010 120.365 121.223 0.254 0.000 2.042 228 L HA -0.232 4.108 4.340 0.000 0.000 0.210 228 L C 3.085 180.063 176.870 0.180 0.000 1.076 228 L CA 1.136 56.094 54.840 0.198 0.000 0.749 228 L CB -0.526 41.552 42.059 0.032 0.000 0.893 228 L HN 0.481 nan 8.230 nan 0.000 0.432 229 A N -0.165 122.720 122.820 0.109 0.000 1.969 229 A HA -0.190 4.130 4.320 0.000 0.000 0.218 229 A C 2.368 180.057 177.584 0.175 0.000 1.169 229 A CA 2.019 54.091 52.037 0.059 0.000 0.635 229 A CB -0.756 18.257 19.000 0.021 0.000 0.810 229 A HN 0.536 nan 8.150 nan 0.000 0.445 230 T N -4.028 110.713 114.554 0.312 0.000 2.985 230 T HA -0.040 4.310 4.350 0.000 0.000 0.266 230 T C 1.614 176.563 174.700 0.415 0.000 1.076 230 T CA 1.130 63.424 62.100 0.324 0.000 1.135 230 T CB -0.371 68.672 68.868 0.292 0.000 0.890 230 T HN 0.266 nan 8.240 nan 0.000 0.480 231 F N 2.762 122.956 119.950 0.406 0.000 2.206 231 F HA 0.318 4.845 4.527 0.000 0.000 0.298 231 F C 2.277 178.207 175.800 0.218 0.000 1.090 231 F CA 0.454 58.718 58.000 0.441 0.000 1.323 231 F CB -0.861 38.402 39.000 0.439 0.000 1.028 231 F HN 0.242 nan 8.300 nan 0.000 0.492 232 G N -1.394 107.428 108.800 0.037 0.000 2.394 232 G HA2 -0.307 3.653 3.960 0.000 0.000 0.215 232 G HA3 -0.307 3.653 3.960 0.000 0.000 0.215 232 G C 1.506 176.380 174.900 -0.043 0.000 1.165 232 G CA 0.940 45.969 45.100 -0.118 0.000 0.784 232 G HN 0.487 nan 8.290 nan 0.000 0.535 233 H N 0.045 119.079 119.070 -0.060 0.000 2.387 233 H HA 0.018 4.574 4.556 0.000 0.000 0.299 233 H C 2.267 177.529 175.328 -0.111 0.000 1.090 233 H CA 1.230 57.232 56.048 -0.076 0.000 1.332 233 H CB -0.180 29.550 29.762 -0.054 0.000 1.386 233 H HN 0.233 nan 8.280 nan 0.000 0.516 234 L N -0.368 120.769 121.223 -0.144 0.000 2.056 234 L HA -0.122 4.218 4.340 0.000 0.000 0.207 234 L C 2.372 179.102 176.870 -0.233 0.000 1.078 234 L CA 1.519 56.215 54.840 -0.240 0.000 0.749 234 L CB -1.033 40.977 42.059 -0.081 0.000 0.901 234 L HN 0.419 nan 8.230 nan 0.000 0.433 235 C N -0.285 118.898 119.300 -0.195 0.000 2.429 235 C HA -0.115 4.345 4.460 0.000 0.000 0.277 235 C C 2.698 177.585 174.990 -0.171 0.000 1.262 235 C CA 0.450 59.359 59.018 -0.183 0.000 1.733 235 C CB -0.915 26.678 27.740 -0.244 0.000 2.010 235 C HN 0.448 nan 8.230 nan 0.000 0.483 236 K N 0.465 120.760 120.400 -0.175 0.000 2.097 236 K HA 0.037 4.357 4.320 0.000 0.000 0.205 236 K C 1.897 178.379 176.600 -0.197 0.000 1.050 236 K CA 0.975 57.174 56.287 -0.147 0.000 0.938 236 K CB -0.507 31.941 32.500 -0.088 0.000 0.718 236 K HN 0.424 nan 8.250 nan 0.000 0.442 237 I N 1.658 122.044 120.570 -0.308 0.000 2.584 237 I HA -0.153 4.018 4.170 0.000 0.000 0.255 237 I C 1.906 177.834 176.117 -0.316 0.000 1.145 237 I CA 1.336 62.429 61.300 -0.346 0.000 1.462 237 I CB -0.508 37.175 38.000 -0.529 0.000 1.102 237 I HN 0.217 nan 8.210 nan 0.000 0.433 238 T N -2.571 111.788 114.554 -0.326 0.000 3.035 238 T HA 0.125 4.475 4.350 0.000 0.000 0.259 238 T C 1.663 176.235 174.700 -0.213 0.000 1.078 238 T CA 0.807 62.709 62.100 -0.331 0.000 1.132 238 T CB 0.050 68.688 68.868 -0.384 0.000 0.900 238 T HN 0.418 nan 8.240 nan 0.000 0.480 239 G N 1.552 110.253 108.800 -0.165 0.000 2.184 239 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 239 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 239 G C 0.131 174.988 174.900 -0.070 0.000 0.975 239 G CA 0.538 45.572 45.100 -0.109 0.000 0.642 239 G HN 0.589 nan 8.290 nan 0.000 0.536 240 M N 1.143 120.708 119.600 -0.058 0.000 2.197 240 M HA 0.492 4.972 4.480 0.000 0.000 0.305 240 M C 1.371 177.677 176.300 0.011 0.000 1.162 240 M CA 0.144 55.448 55.300 0.007 0.000 1.099 240 M CB 0.958 33.602 32.600 0.073 0.000 1.430 240 M HN 0.457 nan 8.290 nan 0.000 0.481 241 S N -0.718 115.010 115.700 0.048 0.000 2.632 241 S HA 0.163 4.633 4.470 0.000 0.000 0.267 241 S C 1.158 175.802 174.600 0.074 0.000 1.276 241 S CA -0.169 58.056 58.200 0.041 0.000 0.998 241 S CB 0.906 64.139 63.200 0.055 0.000 0.953 241 S HN 0.843 nan 8.310 nan 0.000 0.547 242 T N -0.852 113.734 114.554 0.053 0.000 2.803 242 T HA -0.160 4.190 4.350 0.000 0.000 0.269 242 T C 1.404 176.265 174.700 0.269 0.000 1.052 242 T CA 1.357 63.535 62.100 0.131 0.000 1.136 242 T CB -0.679 68.262 68.868 0.121 0.000 0.864 242 T HN 0.767 nan 8.240 nan 0.000 0.467 243 E N 1.753 122.063 120.200 0.184 0.000 2.046 243 E HA -0.108 4.242 4.350 0.000 0.000 0.190 243 E C 1.838 178.550 176.600 0.187 0.000 0.982 243 E CA 1.209 57.711 56.400 0.170 0.000 0.800 243 E CB -0.659 29.110 29.700 0.115 0.000 0.756 243 E HN 0.432 nan 8.360 nan 0.000 0.449 244 D N 1.431 121.944 120.400 0.189 0.000 2.092 244 D HA -0.123 4.517 4.640 0.000 0.000 0.193 244 D C 2.217 178.727 176.300 0.350 0.000 0.994 244 D CA 1.147 55.292 54.000 0.241 0.000 0.828 244 D CB -0.301 40.637 40.800 0.229 0.000 0.963 244 D HN -0.017 nan 8.370 nan 0.000 0.450 245 V N 0.653 120.785 119.914 0.363 0.000 2.324 245 V HA -0.285 3.835 4.120 0.000 0.000 0.250 245 V C 2.427 178.812 176.094 0.485 0.000 1.060 245 V CA 2.120 64.709 62.300 0.482 0.000 1.042 245 V CB -0.852 31.273 31.823 0.505 0.000 0.650 245 V HN 0.274 nan 8.190 nan 0.000 0.450 246 T N 0.233 115.031 114.554 0.406 0.000 2.699 246 T HA -0.215 4.135 4.350 0.000 0.000 0.268 246 T C 1.920 176.706 174.700 0.143 0.000 1.036 246 T CA 2.176 64.433 62.100 0.261 0.000 1.147 246 T CB -0.513 68.473 68.868 0.196 0.000 0.862 246 T HN 0.805 nan 8.240 nan 0.000 0.446 247 T N -1.963 112.666 114.554 0.124 0.000 3.035 247 T HA -0.072 4.278 4.350 0.000 0.000 0.268 247 T C 1.436 176.057 174.700 -0.131 0.000 1.109 247 T CA 0.378 62.469 62.100 -0.015 0.000 1.119 247 T CB -0.560 68.280 68.868 -0.047 0.000 0.900 247 T HN 0.526 nan 8.240 nan 0.000 0.503 248 W N 0.891 122.134 121.300 -0.096 0.000 3.256 248 W HA 0.478 5.138 4.660 0.000 0.000 0.269 248 W C -0.053 176.385 176.519 -0.135 0.000 1.310 248 W CA -1.167 56.029 57.345 -0.248 0.000 1.673 248 W CB -0.228 28.735 29.460 -0.829 0.000 1.115 248 W HN 0.128 nan 8.180 nan 0.000 0.686 249 I N 1.361 121.919 120.570 -0.020 0.000 2.662 249 I HA -0.139 4.031 4.170 0.000 0.000 0.285 249 I C 0.822 176.798 176.117 -0.234 0.000 1.161 249 I CA 1.151 62.241 61.300 -0.350 0.000 1.415 249 I CB 0.445 38.249 38.000 -0.327 0.000 1.385 249 I HN -0.071 nan 8.210 nan 0.000 0.552 250 L N 5.951 127.024 121.223 -0.250 0.000 2.966 250 L HA 0.330 4.670 4.340 0.000 0.000 0.262 250 L C -0.231 176.575 176.870 -0.106 0.000 1.165 250 L CA -0.099 54.670 54.840 -0.118 0.000 0.978 250 L CB -0.222 41.829 42.059 -0.013 0.000 1.337 250 L HN 0.562 nan 8.230 nan 0.000 0.563 251 N N -0.338 118.254 118.700 -0.180 0.000 2.321 251 N HA 0.300 5.040 4.740 0.000 0.000 0.299 251 N C 0.565 176.009 175.510 -0.109 0.000 1.048 251 N CA -0.715 52.267 53.050 -0.112 0.000 0.836 251 N CB 1.819 40.250 38.487 -0.093 0.000 1.269 251 N HN -0.070 nan 8.380 nan 0.000 0.486 252 R N 1.291 121.752 120.500 -0.064 0.000 2.117 252 R HA -0.172 4.168 4.340 0.000 0.000 0.243 252 R C 0.738 177.006 176.300 -0.053 0.000 1.143 252 R CA 1.585 57.653 56.100 -0.053 0.000 0.968 252 R CB 0.101 30.381 30.300 -0.033 0.000 0.863 252 R HN 0.688 nan 8.270 nan 0.000 0.444 253 E N -0.253 119.918 120.200 -0.048 0.000 2.478 253 E HA -0.030 4.320 4.350 0.000 0.000 0.194 253 E C 1.826 178.412 176.600 -0.024 0.000 1.045 253 E CA 0.358 56.738 56.400 -0.033 0.000 0.868 253 E CB 0.086 29.770 29.700 -0.026 0.000 0.885 253 E HN 0.231 nan 8.360 nan 0.000 0.505 254 V N 1.543 121.423 119.914 -0.058 0.000 2.446 254 V HA -0.031 4.089 4.120 0.000 0.000 0.244 254 V C 2.540 178.592 176.094 -0.070 0.000 1.039 254 V CA 1.387 63.656 62.300 -0.051 0.000 1.045 254 V CB -0.627 31.050 31.823 -0.244 0.000 0.681 254 V HN 0.329 nan 8.190 nan 0.000 0.459 255 A N 0.392 123.148 122.820 -0.108 0.000 1.883 255 A HA -0.282 4.038 4.320 0.000 0.000 0.217 255 A C 1.985 179.527 177.584 -0.070 0.000 1.186 255 A CA 2.219 54.200 52.037 -0.094 0.000 0.624 255 A CB -0.730 18.219 19.000 -0.085 0.000 0.822 255 A HN 0.517 nan 8.150 nan 0.000 0.444 256 D N -0.322 120.047 120.400 -0.052 0.000 2.116 256 D HA -0.168 4.472 4.640 0.000 0.000 0.193 256 D C 1.930 178.203 176.300 -0.046 0.000 0.998 256 D CA 1.724 55.700 54.000 -0.039 0.000 0.836 256 D CB -0.483 40.301 40.800 -0.028 0.000 0.951 256 D HN 0.676 nan 8.370 nan 0.000 0.449 257 E N -0.302 119.871 120.200 -0.045 0.000 2.077 257 E HA -0.186 4.164 4.350 0.000 0.000 0.193 257 E C 1.954 178.462 176.600 -0.153 0.000 0.989 257 E CA 0.824 57.185 56.400 -0.064 0.000 0.800 257 E CB -0.104 29.597 29.700 0.002 0.000 0.746 257 E HN 0.103 nan 8.360 nan 0.000 0.452 258 M N 0.620 120.103 119.600 -0.195 0.000 2.080 258 M HA -0.153 4.327 4.480 0.000 0.000 0.260 258 M C 2.075 178.269 176.300 -0.176 0.000 1.068 258 M CA 1.450 56.571 55.300 -0.298 0.000 1.109 258 M CB -0.306 32.145 32.600 -0.248 0.000 1.342 258 M HN -0.035 nan 8.290 nan 0.000 0.405 259 V N 0.375 120.230 119.914 -0.099 0.000 2.332 259 V HA -0.321 3.799 4.120 0.000 0.000 0.248 259 V C 2.503 178.594 176.094 -0.006 0.000 1.055 259 V CA 2.357 64.630 62.300 -0.044 0.000 1.038 259 V CB -1.035 30.770 31.823 -0.030 0.000 0.651 259 V HN 0.697 nan 8.190 nan 0.000 0.450 260 Q N -0.660 119.135 119.800 -0.008 0.000 2.061 260 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 260 Q C 2.235 178.288 176.000 0.089 0.000 0.984 260 Q CA 2.189 58.020 55.803 0.046 0.000 0.846 260 Q CB -0.145 28.584 28.738 -0.015 0.000 0.902 260 Q HN 0.580 nan 8.270 nan 0.000 0.421 261 M N -0.715 118.892 119.600 0.012 0.000 2.319 261 M HA -0.062 4.418 4.480 0.000 0.000 0.265 261 M C 0.967 177.410 176.300 0.239 0.000 1.068 261 M CA 0.715 56.088 55.300 0.122 0.000 1.118 261 M CB 0.267 32.857 32.600 -0.016 0.000 1.395 261 M HN 0.236 nan 8.290 nan 0.000 0.435 262 M N 0.596 120.259 119.600 0.106 0.000 2.626 262 M HA 0.228 4.708 4.480 0.000 0.000 0.262 262 M C -0.374 175.993 176.300 0.111 0.000 1.256 262 M CA -0.353 55.011 55.300 0.106 0.000 0.981 262 M CB -0.988 31.630 32.600 0.030 0.000 1.492 262 M HN 0.106 nan 8.290 nan 0.000 0.474 263 L N 2.535 123.846 121.223 0.146 0.000 2.540 263 L HA 0.052 4.392 4.340 0.000 0.000 0.276 263 L C -1.203 175.704 176.870 0.061 0.000 1.212 263 L CA -0.279 54.587 54.840 0.044 0.000 0.893 263 L CB 0.385 42.371 42.059 -0.122 0.000 1.138 263 L HN 0.078 nan 8.230 nan 0.000 0.491 264 P HA -0.090 nan 4.420 nan 0.000 0.216 264 P C 0.590 177.928 177.300 0.064 0.000 1.153 264 P CA 1.317 64.443 63.100 0.044 0.000 0.858 264 P CB 0.162 31.875 31.700 0.023 0.000 0.789 265 G N -0.738 108.103 108.800 0.069 0.000 4.294 265 G HA2 0.061 4.021 3.960 0.000 0.000 0.301 265 G HA3 0.061 4.021 3.960 0.000 0.000 0.301 265 G C 0.636 175.664 174.900 0.213 0.000 1.321 265 G CA -0.167 44.999 45.100 0.109 0.000 1.190 265 G HN 0.058 nan 8.290 nan 0.000 0.600 266 Q N 0.192 120.126 119.800 0.224 0.000 2.246 266 Q HA 0.119 4.459 4.340 0.000 0.000 0.222 266 Q C 0.582 176.741 176.000 0.265 0.000 0.851 266 Q CA -0.091 55.945 55.803 0.389 0.000 0.945 266 Q CB 0.520 29.525 28.738 0.445 0.000 1.122 266 Q HN 0.764 nan 8.270 nan 0.000 0.508 267 E N 0.471 120.699 120.200 0.046 0.000 2.586 267 E HA -0.226 4.124 4.350 0.000 0.000 0.259 267 E C 0.826 177.452 176.600 0.044 0.000 1.107 267 E CA 0.615 56.974 56.400 -0.069 0.000 0.754 267 E CB -2.027 27.436 29.700 -0.395 0.000 1.335 267 E HN 0.542 nan 8.360 nan 0.000 0.411 268 I N -1.782 118.846 120.570 0.097 0.000 2.761 268 I HA -0.118 4.052 4.170 0.000 0.000 0.261 268 I C 1.598 177.784 176.117 0.116 0.000 1.198 268 I CA 1.421 62.787 61.300 0.110 0.000 1.482 268 I CB -0.113 37.921 38.000 0.056 0.000 1.100 268 I HN -0.023 nan 8.210 nan 0.000 0.445 269 D N 0.824 121.273 120.400 0.082 0.000 2.340 269 D HA 0.061 4.701 4.640 0.000 0.000 0.217 269 D C 0.567 176.901 176.300 0.056 0.000 1.081 269 D CA -0.130 53.912 54.000 0.070 0.000 0.842 269 D CB -0.119 40.717 40.800 0.059 0.000 0.934 269 D HN 0.332 nan 8.370 nan 0.000 0.511 270 K N 0.110 120.539 120.400 0.049 0.000 2.295 270 K HA 0.420 4.740 4.320 0.000 0.000 0.270 270 K C 1.107 177.740 176.600 0.055 0.000 1.011 270 K CA -0.000 56.302 56.287 0.027 0.000 0.953 270 K CB 1.291 33.783 32.500 -0.014 0.000 0.956 270 K HN -0.024 nan 8.250 nan 0.000 0.477 271 A N 3.431 126.271 122.820 0.033 0.000 1.855 271 A HA -0.101 4.219 4.320 0.000 0.000 0.215 271 A C -0.092 177.561 177.584 0.114 0.000 1.191 271 A CA 1.559 53.631 52.037 0.057 0.000 0.613 271 A CB -0.108 18.878 19.000 -0.024 0.000 0.829 271 A HN 0.834 nan 8.150 nan 0.000 0.442 272 D N -1.043 119.377 120.400 0.034 0.000 2.400 272 D HA 0.466 5.106 4.640 0.000 0.000 0.272 272 D C -0.728 175.692 176.300 0.200 0.000 1.220 272 D CA 0.066 54.109 54.000 0.073 0.000 0.897 272 D CB 1.205 41.831 40.800 -0.290 0.000 1.134 272 D HN 0.173 nan 8.370 nan 0.000 0.507 273 S N 0.129 115.922 115.700 0.155 0.000 2.689 273 S HA 0.350 4.820 4.470 0.000 0.000 0.306 273 S C 0.333 175.077 174.600 0.241 0.000 1.104 273 S CA -0.550 57.736 58.200 0.143 0.000 0.973 273 S CB 0.754 63.996 63.200 0.069 0.000 1.121 273 S HN 0.402 nan 8.310 nan 0.000 0.523 274 Y N 1.263 121.810 120.300 0.412 0.000 2.509 274 Y HA -0.042 4.508 4.550 0.000 0.000 0.293 274 Y C 2.394 178.598 175.900 0.506 0.000 1.133 274 Y CA 0.605 59.029 58.100 0.540 0.000 1.283 274 Y CB 0.052 38.844 38.460 0.553 0.000 1.001 274 Y HN 0.574 nan 8.280 nan 0.000 0.555 275 M N 1.443 121.399 119.600 0.593 0.000 2.108 275 M HA -0.142 4.338 4.480 0.000 0.000 0.261 275 M C -1.202 175.104 176.300 0.010 0.000 1.066 275 M CA 1.967 57.505 55.300 0.397 0.000 1.107 275 M CB -1.541 31.278 32.600 0.365 0.000 1.356 275 M HN 0.033 nan 8.290 nan 0.000 0.406 276 P HA -0.083 nan 4.420 nan 0.000 0.230 276 P C -0.084 176.701 177.300 -0.859 0.000 1.158 276 P CA 1.169 63.613 63.100 -1.093 0.000 0.769 276 P CB -0.349 30.200 31.700 -1.918 0.000 0.807 277 Y N -0.885 119.374 120.300 -0.068 0.000 2.708 277 Y HA 0.237 4.787 4.550 0.000 0.000 0.287 277 Y C 1.793 177.724 175.900 0.051 0.000 1.145 277 Y CA -0.626 57.437 58.100 -0.062 0.000 1.249 277 Y CB -1.026 37.326 38.460 -0.181 0.000 1.152 277 Y HN -0.130 nan 8.280 nan 0.000 0.532 278 L N -2.269 119.033 121.223 0.131 0.000 2.131 278 L HA -0.156 4.184 4.340 0.000 0.000 0.210 278 L C 1.552 178.451 176.870 0.049 0.000 1.092 278 L CA 1.543 56.445 54.840 0.104 0.000 0.759 278 L CB -0.314 41.813 42.059 0.113 0.000 0.903 278 L HN 0.085 nan 8.230 nan 0.000 0.435 279 I N 0.689 121.296 120.570 0.062 0.000 2.206 279 I HA -0.146 4.024 4.170 0.000 0.000 0.239 279 I C 2.111 178.259 176.117 0.052 0.000 1.078 279 I CA 1.272 62.604 61.300 0.053 0.000 1.367 279 I CB -1.269 36.775 38.000 0.074 0.000 1.078 279 I HN 0.300 nan 8.210 nan 0.000 0.413 280 D N 0.390 120.815 120.400 0.041 0.000 2.264 280 D HA -0.121 4.519 4.640 0.000 0.000 0.208 280 D C 1.694 177.977 176.300 -0.030 0.000 0.966 280 D CA 0.881 54.869 54.000 -0.021 0.000 0.864 280 D CB -0.073 40.675 40.800 -0.086 0.000 0.933 280 D HN 0.170 nan 8.370 nan 0.000 0.499 281 F N 0.226 120.190 119.950 0.023 0.000 2.773 281 F HA 0.244 4.771 4.527 0.000 0.000 0.304 281 F C 1.781 177.500 175.800 -0.135 0.000 1.129 281 F CA -0.177 57.797 58.000 -0.044 0.000 1.378 281 F CB -0.332 38.652 39.000 -0.026 0.000 1.095 281 F HN -0.075 nan 8.300 nan 0.000 0.565 282 G N 0.834 109.666 108.800 0.054 0.000 2.283 282 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 282 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 282 G C 1.105 175.869 174.900 -0.227 0.000 1.029 282 G CA 0.619 45.699 45.100 -0.034 0.000 0.840 282 G HN 0.475 nan 8.290 nan 0.000 0.505 283 L N -0.774 120.224 121.223 -0.374 0.000 2.341 283 L HA 0.309 4.649 4.340 0.000 0.000 0.214 283 L C 1.403 178.050 176.870 -0.371 0.000 1.115 283 L CA 1.119 55.466 54.840 -0.821 0.000 0.820 283 L CB 0.201 41.774 42.059 -0.810 0.000 0.944 283 L HN 0.384 nan 8.230 nan 0.000 0.452 284 S N -1.670 113.934 115.700 -0.161 0.000 2.546 284 S HA 0.353 4.823 4.470 0.000 0.000 0.272 284 S C 0.369 174.948 174.600 -0.035 0.000 1.140 284 S CA -0.563 57.594 58.200 -0.072 0.000 0.920 284 S CB 1.923 65.091 63.200 -0.053 0.000 1.083 284 S HN 0.004 nan 8.310 nan 0.000 0.476 285 S N 2.652 118.337 115.700 -0.025 0.000 2.535 285 S HA 0.316 4.786 4.470 0.000 0.000 0.214 285 S C 0.008 174.596 174.600 -0.020 0.000 0.980 285 S CA 0.019 58.212 58.200 -0.011 0.000 0.907 285 S CB -0.006 63.192 63.200 -0.003 0.000 0.790 285 S HN 0.572 nan 8.310 nan 0.000 0.510 286 K N 1.634 122.006 120.400 -0.047 0.000 2.729 286 K HA 0.219 4.540 4.320 0.000 0.000 0.269 286 K C -0.862 175.666 176.600 -0.121 0.000 1.065 286 K CA 0.059 56.306 56.287 -0.067 0.000 1.000 286 K CB 1.351 33.807 32.500 -0.073 0.000 1.283 286 K HN 0.001 nan 8.250 nan 0.000 0.491 287 S N 3.756 119.405 115.700 -0.085 0.000 2.537 287 S HA 0.181 4.652 4.470 0.000 0.000 0.286 287 S C -1.619 172.813 174.600 -0.280 0.000 1.299 287 S CA -0.909 57.226 58.200 -0.108 0.000 1.067 287 S CB 0.583 63.811 63.200 0.046 0.000 0.864 287 S HN 0.407 nan 8.310 nan 0.000 0.494 288 P HA 0.054 nan 4.420 nan 0.000 0.234 288 P C -0.435 176.427 177.300 -0.731 0.000 1.167 288 P CA 0.876 63.439 63.100 -0.894 0.000 0.763 288 P CB -0.035 30.736 31.700 -1.550 0.000 0.835 289 Y N -1.839 118.437 120.300 -0.041 0.000 2.500 289 Y HA 0.212 4.762 4.550 0.000 0.000 0.246 289 Y C 1.367 177.286 175.900 0.031 0.000 1.146 289 Y CA -0.637 57.471 58.100 0.014 0.000 1.230 289 Y CB -0.555 37.950 38.460 0.076 0.000 1.214 289 Y HN -0.129 nan 8.280 nan 0.000 0.526 290 S N -0.959 114.793 115.700 0.087 0.000 2.624 290 S HA 0.135 4.605 4.470 0.000 0.000 0.263 290 S C 1.326 175.936 174.600 0.016 0.000 1.287 290 S CA -0.049 58.184 58.200 0.054 0.000 0.990 290 S CB 1.476 64.686 63.200 0.017 0.000 0.950 290 S HN 0.187 nan 8.310 nan 0.000 0.561 291 S N 0.487 116.140 115.700 -0.078 0.000 2.383 291 S HA -0.078 4.392 4.470 0.000 0.000 0.227 291 S C 1.959 176.521 174.600 -0.062 0.000 1.026 291 S CA 1.007 59.080 58.200 -0.212 0.000 0.981 291 S CB -0.694 62.147 63.200 -0.598 0.000 0.818 291 S HN 0.573 nan 8.310 nan 0.000 0.472 292 V N 1.868 121.757 119.914 -0.041 0.000 2.332 292 V HA -0.136 3.984 4.120 0.000 0.000 0.248 292 V C 2.096 178.187 176.094 -0.004 0.000 1.055 292 V CA 1.490 63.783 62.300 -0.011 0.000 1.038 292 V CB -0.405 31.413 31.823 -0.009 0.000 0.651 292 V HN 0.324 nan 8.190 nan 0.000 0.450 293 K N 0.165 120.556 120.400 -0.015 0.000 2.374 293 K HA 0.176 4.496 4.320 0.000 0.000 0.196 293 K C 0.346 176.943 176.600 -0.004 0.000 1.023 293 K CA 0.137 56.407 56.287 -0.028 0.000 1.103 293 K CB 0.083 32.535 32.500 -0.079 0.000 0.848 293 K HN 0.478 nan 8.250 nan 0.000 0.528 294 N N 1.012 119.742 118.700 0.050 0.000 2.642 294 N HA 0.132 4.872 4.740 0.000 0.000 0.308 294 N C -2.381 173.271 175.510 0.236 0.000 1.914 294 N CA -1.036 52.094 53.050 0.135 0.000 0.893 294 N CB 1.500 40.083 38.487 0.160 0.000 1.322 294 N HN -0.076 nan 8.380 nan 0.000 0.490 295 P HA -0.010 nan 4.420 nan 0.000 0.217 295 P C 1.406 178.856 177.300 0.249 0.000 1.151 295 P CA 0.864 64.075 63.100 0.184 0.000 0.828 295 P CB 0.475 32.223 31.700 0.081 0.000 0.788 296 A N -0.726 122.212 122.820 0.197 0.000 1.873 296 A HA -0.178 4.142 4.320 0.000 0.000 0.215 296 A C 2.147 179.946 177.584 0.359 0.000 1.186 296 A CA 1.349 53.513 52.037 0.210 0.000 0.616 296 A CB -1.866 17.198 19.000 0.107 0.000 0.823 296 A HN 0.159 nan 8.150 nan 0.000 0.442 297 F N 0.006 120.096 119.950 0.233 0.000 2.134 297 F HA -0.186 4.341 4.527 0.000 0.000 0.299 297 F C 2.199 178.263 175.800 0.441 0.000 1.097 297 F CA 2.347 60.544 58.000 0.328 0.000 1.264 297 F CB -0.458 38.670 39.000 0.213 0.000 1.001 297 F HN 0.453 nan 8.300 nan 0.000 0.479 298 H N -0.645 118.646 119.070 0.368 0.000 2.290 298 H HA -0.235 4.321 4.556 0.000 0.000 0.298 298 H C 2.099 177.515 175.328 0.146 0.000 1.087 298 H CA 2.563 58.751 56.048 0.234 0.000 1.291 298 H CB -0.892 29.032 29.762 0.270 0.000 1.369 298 H HN 0.378 nan 8.280 nan 0.000 0.492 299 F N -0.488 119.547 119.950 0.140 0.000 2.069 299 F HA -0.254 4.273 4.527 0.000 0.000 0.298 299 F C 2.315 178.132 175.800 0.028 0.000 1.113 299 F CA 2.041 60.074 58.000 0.056 0.000 1.214 299 F CB -0.732 38.335 39.000 0.111 0.000 0.978 299 F HN 0.383 nan 8.300 nan 0.000 0.474 300 W N 1.346 122.663 121.300 0.028 0.000 2.333 300 W HA -0.094 4.566 4.660 0.000 0.000 0.316 300 W C 2.379 178.757 176.519 -0.235 0.000 1.215 300 W CA 2.499 59.804 57.345 -0.067 0.000 1.278 300 W CB -1.109 28.374 29.460 0.037 0.000 1.154 300 W HN 0.082 nan 8.180 nan 0.000 0.486 301 G N -0.446 108.095 108.800 -0.432 0.000 2.418 301 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 301 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 301 G C 1.362 175.916 174.900 -0.576 0.000 1.158 301 G CA 1.219 45.867 45.100 -0.752 0.000 0.771 301 G HN 0.366 nan 8.290 nan 0.000 0.545 302 Q N -0.715 118.801 119.800 -0.474 0.000 2.245 302 Q HA 0.166 4.506 4.340 0.000 0.000 0.201 302 Q C 2.276 178.038 176.000 -0.398 0.000 0.955 302 Q CA 0.426 55.994 55.803 -0.393 0.000 0.870 302 Q CB -0.160 28.327 28.738 -0.419 0.000 0.945 302 Q HN 0.447 nan 8.270 nan 0.000 0.461 303 L N -0.640 120.272 121.223 -0.519 0.000 2.023 303 L HA -0.109 4.231 4.340 0.000 0.000 0.205 303 L C 1.871 178.515 176.870 -0.378 0.000 1.073 303 L CA 2.100 56.663 54.840 -0.462 0.000 0.745 303 L CB -1.013 40.683 42.059 -0.605 0.000 0.900 303 L HN 0.160 nan 8.230 nan 0.000 0.435 304 T N 0.414 114.669 114.554 -0.498 0.000 2.607 304 T HA -0.282 4.068 4.350 0.000 0.000 0.267 304 T C 1.947 176.370 174.700 -0.462 0.000 1.049 304 T CA 1.790 63.578 62.100 -0.521 0.000 1.162 304 T CB -1.000 67.414 68.868 -0.757 0.000 0.863 304 T HN 0.543 nan 8.240 nan 0.000 0.424 305 A N 1.342 123.883 122.820 -0.465 0.000 1.915 305 A HA -0.165 4.155 4.320 0.000 0.000 0.220 305 A C 2.304 179.727 177.584 -0.269 0.000 1.198 305 A CA 2.073 53.882 52.037 -0.380 0.000 0.647 305 A CB -1.022 17.801 19.000 -0.295 0.000 0.825 305 A HN 0.435 nan 8.150 nan 0.000 0.456 306 L N -0.886 120.202 121.223 -0.225 0.000 2.027 306 L HA -0.098 4.242 4.340 0.000 0.000 0.206 306 L C 2.118 178.890 176.870 -0.163 0.000 1.074 306 L CA 1.583 56.328 54.840 -0.157 0.000 0.745 306 L CB -0.469 41.514 42.059 -0.127 0.000 0.898 306 L HN 0.264 nan 8.230 nan 0.000 0.433 307 L N -0.505 120.608 121.223 -0.184 0.000 2.129 307 L HA -0.209 4.131 4.340 0.000 0.000 0.212 307 L C 2.205 178.988 176.870 -0.145 0.000 1.087 307 L CA 1.319 56.062 54.840 -0.161 0.000 0.757 307 L CB -1.564 40.408 42.059 -0.146 0.000 0.896 307 L HN 0.313 nan 8.230 nan 0.000 0.434 308 L N -0.860 120.245 121.223 -0.196 0.000 2.627 308 L HA 0.029 4.369 4.340 0.000 0.000 0.233 308 L C 1.082 177.847 176.870 -0.175 0.000 1.144 308 L CA 0.581 55.301 54.840 -0.200 0.000 0.892 308 L CB -1.075 40.799 42.059 -0.309 0.000 1.039 308 L HN 0.346 nan 8.230 nan 0.000 0.442 309 R N -1.409 118.998 120.500 -0.155 0.000 3.701 309 R HA -0.133 4.207 4.340 0.000 0.000 0.350 309 R C 0.495 176.737 176.300 -0.097 0.000 1.134 309 R CA 0.697 56.724 56.100 -0.122 0.000 0.884 309 R CB -1.909 28.323 30.300 -0.114 0.000 1.505 309 R HN 0.284 nan 8.270 nan 0.000 0.500 310 S N -0.538 115.104 115.700 -0.096 0.000 2.562 310 S HA 0.151 4.621 4.470 0.000 0.000 0.281 310 S C 1.576 176.169 174.600 -0.012 0.000 1.333 310 S CA 0.504 58.694 58.200 -0.017 0.000 1.052 310 S CB 0.996 64.230 63.200 0.057 0.000 0.884 310 S HN 0.327 nan 8.310 nan 0.000 0.506 311 T N 3.318 117.876 114.554 0.006 0.000 3.040 311 T HA 0.163 4.513 4.350 0.000 0.000 0.252 311 T C 1.780 176.467 174.700 -0.023 0.000 1.064 311 T CA -0.123 61.967 62.100 -0.016 0.000 1.110 311 T CB -0.117 68.738 68.868 -0.021 0.000 0.921 311 T HN 0.616 nan 8.240 nan 0.000 0.480 312 R N 1.749 122.230 120.500 -0.030 0.000 2.097 312 R HA -0.003 4.337 4.340 0.000 0.000 0.236 312 R C 2.945 179.216 176.300 -0.049 0.000 1.135 312 R CA 1.674 57.726 56.100 -0.080 0.000 0.934 312 R CB -0.861 29.297 30.300 -0.236 0.000 0.846 312 R HN 0.461 nan 8.270 nan 0.000 0.431 313 A N 1.196 124.001 122.820 -0.026 0.000 1.986 313 A HA -0.244 4.076 4.320 0.000 0.000 0.220 313 A C 2.095 179.656 177.584 -0.039 0.000 1.171 313 A CA 1.622 53.631 52.037 -0.047 0.000 0.640 313 A CB -0.644 18.315 19.000 -0.068 0.000 0.811 313 A HN 0.329 nan 8.150 nan 0.000 0.451 314 R N -0.456 120.027 120.500 -0.029 0.000 2.190 314 R HA -0.235 4.105 4.340 0.000 0.000 0.255 314 R C 0.576 176.875 176.300 -0.002 0.000 1.143 314 R CA 2.132 58.222 56.100 -0.017 0.000 0.965 314 R CB -0.218 30.071 30.300 -0.018 0.000 0.889 314 R HN 0.527 nan 8.270 nan 0.000 0.448 315 N N -0.627 118.072 118.700 -0.001 0.000 2.234 315 N HA 0.155 4.895 4.740 0.000 0.000 0.227 315 N C -0.914 174.616 175.510 0.034 0.000 1.151 315 N CA 0.370 53.428 53.050 0.014 0.000 0.865 315 N CB 1.207 39.699 38.487 0.007 0.000 1.066 315 N HN 0.229 nan 8.380 nan 0.000 0.515 316 A N 1.452 124.291 122.820 0.032 0.000 2.407 316 A HA 0.225 4.545 4.320 0.000 0.000 0.248 316 A C 0.870 178.523 177.584 0.114 0.000 1.082 316 A CA -0.491 51.591 52.037 0.075 0.000 0.785 316 A CB 0.421 19.431 19.000 0.017 0.000 1.020 316 A HN 0.301 nan 8.150 nan 0.000 0.489 317 R N 2.436 123.040 120.500 0.173 0.000 2.537 317 R HA 0.096 4.436 4.340 0.000 0.000 0.280 317 R C -0.368 176.066 176.300 0.223 0.000 1.058 317 R CA -0.006 56.197 56.100 0.171 0.000 1.057 317 R CB 0.377 30.768 30.300 0.152 0.000 0.973 317 R HN 0.779 nan 8.270 nan 0.000 0.438 318 Q N 4.850 124.767 119.800 0.196 0.000 2.337 318 Q HA 0.271 4.611 4.340 0.000 0.000 0.255 318 Q C -2.111 174.024 176.000 0.225 0.000 0.997 318 Q CA -1.969 53.981 55.803 0.246 0.000 0.925 318 Q CB 1.067 29.910 28.738 0.174 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 -1.162 176.234 177.300 0.160 0.000 1.254 319 P CA -0.139 63.068 63.100 0.179 0.000 0.795 319 P CB 0.642 32.446 31.700 0.173 0.000 1.022 320 D N -0.262 120.190 120.400 0.087 0.000 2.299 320 D HA 0.229 4.869 4.640 0.000 0.000 0.243 320 D C -0.418 175.853 176.300 -0.048 0.000 0.982 320 D CA 0.006 54.044 54.000 0.064 0.000 0.924 320 D CB 0.392 41.229 40.800 0.062 0.000 1.238 320 D HN 0.358 nan 8.370 nan 0.000 0.484 321 D N 0.235 120.573 120.400 -0.105 0.000 2.775 321 D HA -0.145 4.495 4.640 0.000 0.000 0.235 321 D C -0.154 176.006 176.300 -0.234 0.000 1.120 321 D CA 0.621 54.535 54.000 -0.142 0.000 0.708 321 D CB -1.416 39.343 40.800 -0.067 0.000 1.084 321 D HN 0.471 nan 8.370 nan 0.000 0.434 322 I N -3.537 116.750 120.570 -0.471 0.000 3.002 322 I HA 0.471 4.641 4.170 0.000 0.000 0.310 322 I C 0.019 175.725 176.117 -0.684 0.000 1.087 322 I CA -1.175 59.826 61.300 -0.497 0.000 1.017 322 I CB 1.733 39.455 38.000 -0.464 0.000 1.226 322 I HN -0.274 nan 8.210 nan 0.000 0.443 323 E N 2.801 122.762 120.200 -0.399 0.000 1.802 323 E HA 0.155 4.505 4.350 0.000 0.000 0.265 323 E C -0.406 176.066 176.600 -0.213 0.000 1.168 323 E CA -0.180 56.067 56.400 -0.255 0.000 1.033 323 E CB -0.165 29.478 29.700 -0.096 0.000 1.095 323 E HN 0.589 nan 8.360 nan 0.000 0.436 324 Y N 1.355 121.557 120.300 -0.164 0.000 2.102 324 Y HA -0.344 4.206 4.550 0.000 0.000 0.280 324 Y C 3.026 178.970 175.900 0.073 0.000 1.178 324 Y CA 1.612 59.581 58.100 -0.219 0.000 1.146 324 Y CB -0.528 37.833 38.460 -0.165 0.000 0.968 324 Y HN 0.490 nan 8.280 nan 0.000 0.504 325 T N -3.417 111.293 114.554 0.260 0.000 2.652 325 T HA -0.251 4.099 4.350 0.000 0.000 0.267 325 T C 2.083 176.922 174.700 0.231 0.000 1.039 325 T CA 1.550 63.795 62.100 0.241 0.000 1.153 325 T CB -0.989 67.981 68.868 0.170 0.000 0.863 325 T HN 0.259 nan 8.240 nan 0.000 0.428 326 S N 0.469 116.271 115.700 0.170 0.000 2.368 326 S HA 0.008 4.478 4.470 0.000 0.000 0.225 326 S C 1.986 176.716 174.600 0.216 0.000 1.030 326 S CA 0.664 58.962 58.200 0.164 0.000 0.999 326 S CB -0.568 62.692 63.200 0.100 0.000 0.844 326 S HN 0.296 nan 8.310 nan 0.000 0.459 327 L N 1.239 122.604 121.223 0.238 0.000 2.046 327 L HA -0.039 4.301 4.340 0.000 0.000 0.208 327 L C 2.824 179.997 176.870 0.506 0.000 1.077 327 L CA 2.090 57.154 54.840 0.373 0.000 0.747 327 L CB -2.001 40.307 42.059 0.414 0.000 0.896 327 L HN 0.362 nan 8.230 nan 0.000 0.432 328 T N -1.883 112.995 114.554 0.540 0.000 2.746 328 T HA -0.206 4.144 4.350 0.000 0.000 0.267 328 T C 2.030 176.991 174.700 0.434 0.000 1.039 328 T CA 2.087 64.518 62.100 0.552 0.000 1.142 328 T CB -0.092 69.177 68.868 0.668 0.000 0.866 328 T HN 0.478 nan 8.240 nan 0.000 0.444 329 T N 0.216 114.990 114.554 0.366 0.000 2.867 329 T HA 0.100 4.450 4.350 0.000 0.000 0.268 329 T C 2.091 176.915 174.700 0.206 0.000 1.057 329 T CA 1.640 63.917 62.100 0.294 0.000 1.136 329 T CB -0.663 68.380 68.868 0.292 0.000 0.874 329 T HN 0.420 nan 8.240 nan 0.000 0.466 330 A N 1.163 124.135 122.820 0.253 0.000 1.858 330 A HA 0.212 4.532 4.320 0.000 0.000 0.216 330 A C 2.762 180.567 177.584 0.369 0.000 1.190 330 A CA 1.866 54.076 52.037 0.288 0.000 0.617 330 A CB -1.663 17.546 19.000 0.348 0.000 0.827 330 A HN 0.624 nan 8.150 nan 0.000 0.443 331 G N -0.496 108.530 108.800 0.377 0.000 2.450 331 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 331 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 331 G C 1.577 176.503 174.900 0.043 0.000 1.130 331 G CA 1.017 46.188 45.100 0.117 0.000 0.760 331 G HN 0.420 nan 8.290 nan 0.000 0.557 332 L N -0.618 120.666 121.223 0.101 0.000 2.027 332 L HA -0.012 4.328 4.340 0.000 0.000 0.206 332 L C 2.760 179.640 176.870 0.016 0.000 1.074 332 L CA 0.958 55.813 54.840 0.025 0.000 0.745 332 L CB -0.253 41.855 42.059 0.081 0.000 0.898 332 L HN 0.267 nan 8.230 nan 0.000 0.433 333 L N -0.945 120.317 121.223 0.065 0.000 2.013 333 L HA -0.317 4.023 4.340 0.000 0.000 0.212 333 L C 2.420 179.269 176.870 -0.035 0.000 1.073 333 L CA 1.889 56.777 54.840 0.081 0.000 0.753 333 L CB -0.898 41.202 42.059 0.068 0.000 0.890 333 L HN 0.269 nan 8.230 nan 0.000 0.432 334 Y N 0.128 120.306 120.300 -0.203 0.000 2.145 334 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 334 Y C 2.418 177.901 175.900 -0.694 0.000 1.145 334 Y CA 1.365 59.079 58.100 -0.643 0.000 1.148 334 Y CB -1.001 37.231 38.460 -0.379 0.000 0.981 334 Y HN 0.264 nan 8.280 nan 0.000 0.507 335 A N -0.810 121.766 122.820 -0.408 0.000 1.902 335 A HA -0.258 4.062 4.320 0.000 0.000 0.217 335 A C 2.315 179.622 177.584 -0.461 0.000 1.181 335 A CA 1.555 53.323 52.037 -0.449 0.000 0.623 335 A CB -1.673 17.169 19.000 -0.264 0.000 0.818 335 A HN 0.671 nan 8.150 nan 0.000 0.443 336 Y N 0.344 120.291 120.300 -0.588 0.000 2.224 336 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 336 Y C 2.580 177.980 175.900 -0.832 0.000 1.146 336 Y CA 1.236 58.858 58.100 -0.798 0.000 1.182 336 Y CB -0.139 38.032 38.460 -0.481 0.000 0.983 336 Y HN 0.350 nan 8.280 nan 0.000 0.524 337 A N -0.821 121.371 122.820 -1.046 0.000 1.897 337 A HA -0.118 4.202 4.320 0.000 0.000 0.215 337 A C 2.193 179.262 177.584 -0.859 0.000 1.181 337 A CA 1.689 52.817 52.037 -1.515 0.000 0.620 337 A CB -1.113 16.708 19.000 -1.966 0.000 0.821 337 A HN 0.310 nan 8.150 nan 0.000 0.443 338 V N -0.179 119.301 119.914 -0.723 0.000 2.548 338 V HA -0.107 4.013 4.120 0.000 0.000 0.249 338 V C 2.697 178.561 176.094 -0.385 0.000 1.055 338 V CA 1.765 63.759 62.300 -0.509 0.000 1.065 338 V CB -1.148 30.327 31.823 -0.580 0.000 0.681 338 V HN 0.600 nan 8.190 nan 0.000 0.462 339 G N -0.635 107.907 108.800 -0.430 0.000 2.395 339 G HA2 -0.094 3.866 3.960 0.000 0.000 0.214 339 G HA3 -0.094 3.866 3.960 0.000 0.000 0.214 339 G C 0.886 175.637 174.900 -0.249 0.000 1.177 339 G CA 0.476 45.422 45.100 -0.257 0.000 0.794 339 G HN 0.507 nan 8.290 nan 0.000 0.532 340 S N 0.395 115.824 115.700 -0.451 0.000 2.586 340 S HA 0.466 4.936 4.470 0.000 0.000 0.274 340 S C 0.194 174.674 174.600 -0.200 0.000 1.281 340 S CA 0.286 58.288 58.200 -0.330 0.000 1.035 340 S CB 1.195 64.064 63.200 -0.553 0.000 0.962 340 S HN 1.468 nan 8.310 nan 0.000 0.512 341 S N 0.435 116.069 115.700 -0.110 0.000 3.177 341 S HA -0.041 4.429 4.470 0.000 0.000 0.853 341 S C -0.140 174.432 174.600 -0.048 0.000 1.035 341 S CA -0.386 57.779 58.200 -0.058 0.000 1.238 341 S CB -1.629 61.548 63.200 -0.037 0.000 0.919 341 S HN 1.519 nan 8.310 nan 0.000 0.291 342 A N 3.287 126.086 122.820 -0.035 0.000 2.296 342 A HA 0.554 4.874 4.320 0.000 0.000 0.264 342 A C 1.103 178.678 177.584 -0.015 0.000 1.097 342 A CA 0.112 52.132 52.037 -0.030 0.000 0.811 342 A CB 0.175 19.160 19.000 -0.024 0.000 1.072 342 A HN 0.899 nan 8.150 nan 0.000 0.495 343 D N -0.445 119.947 120.400 -0.013 0.000 2.178 343 D HA 0.033 4.673 4.640 0.000 0.000 0.217 343 D C -0.108 176.192 176.300 0.001 0.000 0.992 343 D CA 0.670 54.669 54.000 -0.002 0.000 0.895 343 D CB -0.176 40.621 40.800 -0.004 0.000 1.031 343 D HN 0.318 nan 8.370 nan 0.000 0.453 344 L N 0.609 121.830 121.223 -0.003 0.000 3.389 344 L HA -0.190 4.150 4.340 0.000 0.000 0.644 344 L C -0.627 176.245 176.870 0.003 0.000 1.039 344 L CA 0.175 55.015 54.840 -0.000 0.000 1.211 344 L CB -1.878 40.181 42.059 -0.000 0.000 1.459 344 L HN 0.223 nan 8.230 nan 0.000 0.785 345 A N 3.999 126.818 122.820 -0.001 0.000 2.515 345 A HA 0.601 4.921 4.320 0.000 0.000 0.298 345 A C -0.133 177.442 177.584 -0.014 0.000 1.059 345 A CA -0.577 51.458 52.037 -0.004 0.000 0.698 345 A CB 1.831 20.829 19.000 -0.004 0.000 1.289 345 A HN 0.560 nan 8.150 nan 0.000 0.404 346 Q N 0.373 120.162 119.800 -0.019 0.000 2.337 346 Q HA 0.186 4.526 4.340 0.000 0.000 0.270 346 Q C 0.066 176.022 176.000 -0.073 0.000 1.002 346 Q CA -0.056 55.731 55.803 -0.026 0.000 0.888 346 Q CB 0.639 29.361 28.738 -0.028 0.000 1.222 346 Q HN 0.740 nan 8.270 nan 0.000 0.400 347 Q N 2.556 122.299 119.800 -0.094 0.000 2.511 347 Q HA 0.179 4.519 4.340 0.000 0.000 0.236 347 Q C -0.400 175.267 176.000 -0.555 0.000 0.893 347 Q CA 0.784 56.392 55.803 -0.325 0.000 0.947 347 Q CB 0.706 29.231 28.738 -0.354 0.000 1.110 347 Q HN 0.495 nan 8.270 nan 0.000 0.591 348 F N 0.323 120.262 119.950 -0.018 0.000 2.579 348 F HA 0.508 5.035 4.527 0.000 0.000 0.324 348 F C 0.306 176.090 175.800 -0.027 0.000 1.058 348 F CA -1.118 56.870 58.000 -0.020 0.000 0.944 348 F CB 1.643 40.633 39.000 -0.016 0.000 1.245 348 F HN 0.039 nan 8.300 nan 0.000 0.477 349 C N -1.056 118.339 119.300 0.159 0.000 3.285 349 C HA 0.863 5.323 4.460 0.000 0.000 0.320 349 C C -0.461 174.562 174.990 0.055 0.000 1.411 349 C CA -0.892 58.167 59.018 0.067 0.000 1.429 349 C CB 1.377 29.121 27.740 0.006 0.000 1.812 349 C HN 0.628 nan 8.230 nan 0.000 0.454 350 V N 1.614 121.542 119.914 0.023 0.000 2.759 350 V HA 0.620 4.740 4.120 0.000 0.000 0.342 350 V C 1.362 177.457 176.094 0.002 0.000 1.228 350 V CA 0.573 62.881 62.300 0.013 0.000 1.302 350 V CB -0.475 31.352 31.823 0.007 0.000 1.496 350 V HN 2.086 nan 8.190 nan 0.000 0.628 351 G N 1.509 110.308 108.800 -0.002 0.000 2.148 351 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 351 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 351 G C -0.133 174.750 174.900 -0.027 0.000 0.981 351 G CA 0.473 45.566 45.100 -0.012 0.000 0.670 351 G HN 0.748 nan 8.290 nan 0.000 0.528 352 D N 0.133 120.513 120.400 -0.033 0.000 2.346 352 D HA 0.489 5.129 4.640 0.000 0.000 0.255 352 D C 0.453 176.711 176.300 -0.070 0.000 1.276 352 D CA -0.641 53.331 54.000 -0.047 0.000 0.941 352 D CB 0.132 40.916 40.800 -0.027 0.000 1.199 352 D HN 0.233 nan 8.370 nan 0.000 0.537 353 N N 1.872 120.495 118.700 -0.128 0.000 2.431 353 N HA 0.431 5.171 4.740 0.000 0.000 0.289 353 N C -0.546 174.857 175.510 -0.177 0.000 1.277 353 N CA -0.609 52.331 53.050 -0.183 0.000 0.972 353 N CB 0.638 38.930 38.487 -0.325 0.000 1.143 353 N HN 0.186 nan 8.380 nan 0.000 0.578 354 K N 0.613 120.894 120.400 -0.198 0.000 2.687 354 K HA 0.191 4.511 4.320 0.000 0.000 0.249 354 K C -1.620 174.925 176.600 -0.091 0.000 0.994 354 K CA -0.265 55.951 56.287 -0.118 0.000 0.913 354 K CB 0.292 32.764 32.500 -0.046 0.000 1.202 354 K HN 0.581 nan 8.250 nan 0.000 0.460 355 Y N 1.489 121.788 120.300 -0.001 0.000 2.411 355 Y HA -0.046 4.504 4.550 0.000 0.000 0.333 355 Y C 1.971 177.870 175.900 -0.002 0.000 1.186 355 Y CA 0.288 58.387 58.100 -0.003 0.000 1.381 355 Y CB 1.589 40.048 38.460 -0.002 0.000 1.273 355 Y HN 0.649 nan 8.280 nan 0.000 0.546 356 T N 2.186 116.856 114.554 0.193 0.000 3.009 356 T HA 0.098 4.448 4.350 0.000 0.000 0.258 356 T C -0.906 173.831 174.700 0.061 0.000 1.063 356 T CA -0.156 62.001 62.100 0.095 0.000 1.139 356 T CB -0.608 68.300 68.868 0.067 0.000 0.890 356 T HN 0.520 nan 8.240 nan 0.000 0.471 366 T N 0.626 115.214 114.554 0.058 0.000 3.087 366 T HA 0.278 4.628 4.350 0.000 0.000 0.237 366 T C 1.138 175.891 174.700 0.089 0.000 0.990 366 T CA 0.795 62.928 62.100 0.055 0.000 1.160 366 T CB -0.244 68.643 68.868 0.032 0.000 0.923 366 T HN 0.298 nan 8.240 nan 0.000 0.442 367 N N 2.277 121.040 118.700 0.104 0.000 2.421 367 N HA 0.278 5.018 4.740 0.000 0.000 0.201 367 N C 0.126 175.857 175.510 0.369 0.000 1.198 367 N CA 0.076 53.225 53.050 0.166 0.000 0.838 367 N CB 0.038 38.581 38.487 0.094 0.000 1.011 367 N HN 0.531 nan 8.380 nan 0.000 0.463 368 A N 2.352 125.328 122.820 0.260 0.000 2.488 368 A HA 0.237 4.557 4.320 0.000 0.000 0.249 368 A C -1.828 175.844 177.584 0.147 0.000 1.083 368 A CA -0.872 51.279 52.037 0.190 0.000 0.768 368 A CB -0.003 19.039 19.000 0.070 0.000 1.017 368 A HN 0.055 nan 8.150 nan 0.000 0.496 369 P HA 0.230 nan 4.420 nan 0.000 0.270 369 P C -2.602 174.152 177.300 -0.909 0.000 1.223 369 P CA -1.077 61.374 63.100 -1.081 0.000 0.785 369 P CB -0.517 30.648 31.700 -0.893 0.000 0.923 370 P HA -0.046 nan 4.420 nan 0.000 0.268 370 P C 1.422 178.418 177.300 -0.508 0.000 1.208 370 P CA -0.014 62.550 63.100 -0.894 0.000 0.777 370 P CB 0.220 31.139 31.700 -1.303 0.000 0.875 371 Q N 1.018 120.670 119.800 -0.246 0.000 1.998 371 Q HA -0.170 4.170 4.340 0.000 0.000 0.209 371 Q C 1.020 177.030 176.000 0.016 0.000 1.002 371 Q CA 2.116 57.865 55.803 -0.090 0.000 0.858 371 Q CB -1.065 27.642 28.738 -0.051 0.000 0.932 371 Q HN 0.540 nan 8.270 nan 0.000 0.416 372 G N -0.204 108.655 108.800 0.099 0.000 3.356 372 G HA2 0.468 4.428 3.960 0.000 0.000 0.178 372 G HA3 0.468 4.428 3.960 0.000 0.000 0.178 372 G C 0.117 175.273 174.900 0.427 0.000 1.175 372 G CA -0.651 44.567 45.100 0.196 0.000 0.840 372 G HN 0.175 nan 8.290 nan 0.000 0.658 373 R N 0.045 120.763 120.500 0.363 0.000 2.659 373 R HA 0.231 4.571 4.340 0.000 0.000 0.418 373 R C -1.013 175.637 176.300 0.584 0.000 1.076 373 R CA -0.224 56.125 56.100 0.414 0.000 1.093 373 R CB 0.734 31.144 30.300 0.184 0.000 1.400 373 R HN 0.487 nan 8.270 nan 0.000 0.583 374 D N -0.248 120.454 120.400 0.503 0.000 2.264 374 D HA 0.049 4.689 4.640 0.000 0.000 0.250 374 D C 1.449 177.922 176.300 0.288 0.000 1.113 374 D CA -0.338 53.861 54.000 0.332 0.000 0.871 374 D CB 1.566 42.471 40.800 0.175 0.000 1.167 374 D HN -0.191 nan 8.370 nan 0.000 0.447 375 V N 3.321 123.147 119.914 -0.146 0.000 2.332 375 V HA -0.241 3.880 4.120 0.000 0.000 0.248 375 V C 2.318 178.274 176.094 -0.230 0.000 1.055 375 V CA 1.451 63.350 62.300 -0.668 0.000 1.038 375 V CB -0.783 30.450 31.823 -0.982 0.000 0.651 375 V HN 0.616 nan 8.190 nan 0.000 0.450 376 V N -0.336 119.517 119.914 -0.102 0.000 2.407 376 V HA -0.214 3.906 4.120 0.000 0.000 0.248 376 V C 2.601 178.717 176.094 0.037 0.000 1.055 376 V CA 1.911 64.192 62.300 -0.031 0.000 1.049 376 V CB -0.676 31.134 31.823 -0.023 0.000 0.662 376 V HN 0.555 nan 8.190 nan 0.000 0.455 377 E N -0.945 119.288 120.200 0.055 0.000 2.072 377 E HA -0.222 4.128 4.350 0.000 0.000 0.191 377 E C 2.064 178.676 176.600 0.020 0.000 0.985 377 E CA 1.625 58.029 56.400 0.007 0.000 0.801 377 E CB -0.154 29.512 29.700 -0.056 0.000 0.750 377 E HN 0.774 nan 8.360 nan 0.000 0.452 378 W N 0.910 122.283 121.300 0.121 0.000 2.409 378 W HA -0.012 4.648 4.660 0.000 0.000 0.299 378 W C 2.254 178.961 176.519 0.313 0.000 1.203 378 W CA 0.263 57.755 57.345 0.243 0.000 1.298 378 W CB -0.493 29.157 29.460 0.317 0.000 1.127 378 W HN 0.026 nan 8.180 nan 0.000 0.528 379 L N -0.098 121.321 121.223 0.328 0.000 2.042 379 L HA -0.163 4.177 4.340 0.000 0.000 0.210 379 L C 2.666 179.702 176.870 0.276 0.000 1.076 379 L CA 1.667 56.660 54.840 0.256 0.000 0.749 379 L CB -1.337 40.771 42.059 0.081 0.000 0.893 379 L HN 0.141 nan 8.230 nan 0.000 0.432 380 G N -1.240 107.683 108.800 0.206 0.000 2.418 380 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 380 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 380 G C 1.282 176.304 174.900 0.203 0.000 1.158 380 G CA 0.520 45.714 45.100 0.157 0.000 0.771 380 G HN 0.514 nan 8.290 nan 0.000 0.545 381 W N 0.365 121.712 121.300 0.078 0.000 2.363 381 W HA 0.056 4.716 4.660 0.000 0.000 0.296 381 W C 1.982 178.627 176.519 0.209 0.000 1.212 381 W CA 0.974 58.368 57.345 0.081 0.000 1.260 381 W CB -0.250 29.198 29.460 -0.020 0.000 1.131 381 W HN 0.108 nan 8.180 nan 0.000 0.530 382 F N 1.477 121.587 119.950 0.267 0.000 2.206 382 F HA -0.113 4.414 4.527 0.000 0.000 0.298 382 F C 2.324 178.105 175.800 -0.031 0.000 1.090 382 F CA 1.873 59.940 58.000 0.111 0.000 1.323 382 F CB -0.525 38.657 39.000 0.302 0.000 1.028 382 F HN -0.197 nan 8.300 nan 0.000 0.492 383 E N 0.163 120.393 120.200 0.049 0.000 2.023 383 E HA -0.240 4.110 4.350 0.000 0.000 0.196 383 E C 1.738 178.227 176.600 -0.185 0.000 1.003 383 E CA 1.598 57.956 56.400 -0.069 0.000 0.809 383 E CB -0.706 29.001 29.700 0.013 0.000 0.755 383 E HN 0.432 nan 8.360 nan 0.000 0.449 384 D N 0.542 120.835 120.400 -0.178 0.000 2.403 384 D HA -0.113 4.527 4.640 0.000 0.000 0.227 384 D C 0.710 176.799 176.300 -0.351 0.000 0.995 384 D CA 0.666 54.531 54.000 -0.225 0.000 0.928 384 D CB 0.081 40.771 40.800 -0.184 0.000 0.887 384 D HN 0.050 nan 8.370 nan 0.000 0.529 385 Q N 0.286 119.796 119.800 -0.483 0.000 2.201 385 Q HA 0.129 4.469 4.340 0.000 0.000 0.236 385 Q C -0.351 175.373 176.000 -0.461 0.000 0.857 385 Q CA -0.248 55.234 55.803 -0.535 0.000 1.025 385 Q CB -0.226 28.051 28.738 -0.769 0.000 1.124 385 Q HN 0.065 nan 8.270 nan 0.000 0.473 386 N N 1.506 119.992 118.700 -0.357 0.000 2.725 386 N HA -0.248 4.492 4.740 0.000 0.000 0.249 386 N C -0.800 174.498 175.510 -0.353 0.000 1.103 386 N CA 0.932 53.815 53.050 -0.278 0.000 0.707 386 N CB -0.565 37.807 38.487 -0.191 0.000 1.043 386 N HN 0.400 nan 8.380 nan 0.000 0.553 387 R N -2.123 118.023 120.500 -0.591 0.000 3.627 387 R HA -0.197 4.143 4.340 0.000 0.000 0.281 387 R C -0.441 175.494 176.300 -0.609 0.000 1.140 387 R CA 1.203 56.862 56.100 -0.736 0.000 0.761 387 R CB -1.554 28.634 30.300 -0.186 0.000 1.181 387 R HN 0.470 nan 8.270 nan 0.000 0.472 388 K N 0.640 120.642 120.400 -0.663 0.000 2.427 388 K HA 0.379 4.699 4.320 0.000 0.000 0.252 388 K C -2.461 174.128 176.600 -0.018 0.000 0.931 388 K CA -1.959 54.227 56.287 -0.169 0.000 0.793 388 K CB 2.859 35.309 32.500 -0.082 0.000 1.211 388 K HN -0.202 nan 8.250 nan 0.000 0.426 389 P HA -0.035 nan 4.420 nan 0.000 0.267 389 P C -0.001 177.405 177.300 0.177 0.000 1.209 389 P CA 0.013 63.338 63.100 0.375 0.000 0.763 389 P CB 0.081 31.983 31.700 0.337 0.000 0.816 390 T N 2.203 116.858 114.554 0.168 0.000 2.724 390 T HA 0.064 4.414 4.350 0.000 0.000 0.324 390 T C -1.187 173.557 174.700 0.074 0.000 1.071 390 T CA -0.999 61.164 62.100 0.105 0.000 1.061 390 T CB -0.768 68.220 68.868 0.200 0.000 0.990 390 T HN 0.309 nan 8.240 nan 0.000 0.543 391 P HA -0.118 nan 4.420 nan 0.000 0.217 391 P C 1.276 178.610 177.300 0.056 0.000 1.150 391 P CA 1.096 64.234 63.100 0.063 0.000 0.832 391 P CB 0.010 31.748 31.700 0.063 0.000 0.787 392 D N 0.314 120.758 120.400 0.073 0.000 2.117 392 D HA -0.130 4.511 4.640 0.000 0.000 0.197 392 D C 2.000 178.256 176.300 -0.072 0.000 0.987 392 D CA 1.460 55.512 54.000 0.086 0.000 0.829 392 D CB -0.232 40.698 40.800 0.216 0.000 0.961 392 D HN 0.180 nan 8.370 nan 0.000 0.460 393 M N -1.313 118.062 119.600 -0.375 0.000 2.349 393 M HA -0.022 4.458 4.480 0.000 0.000 0.266 393 M C 2.131 178.314 176.300 -0.195 0.000 1.076 393 M CA 0.819 55.697 55.300 -0.704 0.000 1.126 393 M CB -0.343 31.615 32.600 -1.070 0.000 1.392 393 M HN -0.137 nan 8.290 nan 0.000 0.440 394 M N 1.393 120.960 119.600 -0.055 0.000 2.175 394 M HA -0.106 4.374 4.480 0.000 0.000 0.264 394 M C 2.207 178.528 176.300 0.035 0.000 1.063 394 M CA 1.891 57.214 55.300 0.038 0.000 1.119 394 M CB -0.480 32.182 32.600 0.104 0.000 1.377 394 M HN 0.380 nan 8.290 nan 0.000 0.415 395 Q N -1.512 118.313 119.800 0.042 0.000 2.230 395 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 395 Q C 1.843 177.872 176.000 0.048 0.000 0.963 395 Q CA 1.569 57.401 55.803 0.049 0.000 0.866 395 Q CB -0.477 28.300 28.738 0.066 0.000 0.931 395 Q HN 0.679 nan 8.270 nan 0.000 0.452 396 Y N -0.386 119.883 120.300 -0.052 0.000 2.163 396 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 396 Y C 1.981 177.810 175.900 -0.119 0.000 1.136 396 Y CA 1.675 59.754 58.100 -0.036 0.000 1.147 396 Y CB -0.452 38.041 38.460 0.056 0.000 0.987 396 Y HN 0.166 nan 8.280 nan 0.000 0.509 397 A N 0.277 123.053 122.820 -0.073 0.000 1.933 397 A HA -0.201 4.119 4.320 0.000 0.000 0.218 397 A C 2.257 179.697 177.584 -0.240 0.000 1.175 397 A CA 1.868 53.695 52.037 -0.350 0.000 0.628 397 A CB -0.728 17.758 19.000 -0.857 0.000 0.814 397 A HN 0.532 nan 8.150 nan 0.000 0.444 398 K N -0.405 119.940 120.400 -0.092 0.000 1.973 398 K HA -0.155 4.165 4.320 0.000 0.000 0.212 398 K C 2.285 178.837 176.600 -0.080 0.000 1.047 398 K CA 1.481 57.758 56.287 -0.018 0.000 0.937 398 K CB -0.245 32.266 32.500 0.018 0.000 0.721 398 K HN 0.393 nan 8.250 nan 0.000 0.440 399 R N -0.086 120.339 120.500 -0.125 0.000 2.154 399 R HA -0.190 4.150 4.340 0.000 0.000 0.248 399 R C 2.290 178.468 176.300 -0.203 0.000 1.155 399 R CA 1.401 57.406 56.100 -0.158 0.000 0.979 399 R CB -0.379 29.806 30.300 -0.192 0.000 0.869 399 R HN 0.313 nan 8.270 nan 0.000 0.452 400 A N 0.501 123.153 122.820 -0.280 0.000 1.929 400 A HA -0.100 4.220 4.320 0.000 0.000 0.216 400 A C 2.279 179.774 177.584 -0.148 0.000 1.176 400 A CA 1.630 53.505 52.037 -0.269 0.000 0.628 400 A CB -0.278 18.521 19.000 -0.336 0.000 0.816 400 A HN 0.268 nan 8.150 nan 0.000 0.444 401 V N -1.827 118.029 119.914 -0.096 0.000 2.795 401 V HA 0.172 4.292 4.120 0.000 0.000 0.243 401 V C 1.364 177.444 176.094 -0.023 0.000 1.069 401 V CA 0.565 62.846 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 0.568 nan 8.190 nan 0.000 0.471 402 M N 1.692 121.275 119.600 -0.028 0.000 2.245 402 M HA 0.328 4.808 4.480 0.000 0.000 0.312 402 M C 1.184 177.464 176.300 -0.033 0.000 1.070 402 M CA 1.123 56.409 55.300 -0.023 0.000 1.162 402 M CB -0.021 32.566 32.600 -0.022 0.000 1.448 402 M HN 0.878 nan 8.290 nan 0.000 0.446 403 S N -0.788 114.897 115.700 -0.026 0.000 3.146 403 S HA -0.163 4.307 4.470 0.000 0.000 0.285 403 S C -0.255 174.328 174.600 -0.028 0.000 1.293 403 S CA 0.964 59.148 58.200 -0.027 0.000 1.137 403 S CB -2.407 60.773 63.200 -0.033 0.000 1.357 403 S HN 0.732 nan 8.310 nan 0.000 0.678 404 L N 0.888 122.096 121.223 -0.026 0.000 2.426 404 L HA 0.606 4.946 4.340 0.000 0.000 0.271 404 L C 0.527 177.387 176.870 -0.016 0.000 1.169 404 L CA 0.017 54.844 54.840 -0.022 0.000 0.836 404 L CB 0.787 42.835 42.059 -0.018 0.000 1.112 404 L HN 0.348 nan 8.230 nan 0.000 0.465 405 Q N 0.909 120.700 119.800 -0.015 0.000 2.372 405 Q HA 0.475 4.815 4.340 0.000 0.000 0.273 405 Q C -0.140 175.854 176.000 -0.010 0.000 1.078 405 Q CA -0.140 55.656 55.803 -0.012 0.000 0.806 405 Q CB 2.206 30.935 28.738 -0.014 0.000 1.332 405 Q HN 0.683 nan 8.270 nan 0.000 0.435 406 G N 2.652 111.447 108.800 -0.008 0.000 2.352 406 G HA2 -0.196 3.764 3.960 0.000 0.000 0.283 406 G HA3 -0.196 3.764 3.960 0.000 0.000 0.283 406 G C -0.757 174.141 174.900 -0.003 0.000 0.946 406 G CA 0.694 45.791 45.100 -0.006 0.000 1.317 406 G HN 0.414 nan 8.290 nan 0.000 0.478 407 L N -0.605 120.619 121.223 0.001 0.000 2.307 407 L HA 0.786 5.126 4.340 0.000 0.000 0.282 407 L C 0.819 177.695 176.870 0.011 0.000 1.051 407 L CA -1.363 53.481 54.840 0.007 0.000 0.804 407 L CB 0.728 42.794 42.059 0.011 0.000 1.197 407 L HN 0.298 nan 8.230 nan 0.000 0.431 408 R N 1.105 121.614 120.500 0.015 0.000 2.637 408 R HA 0.279 4.619 4.340 0.000 0.000 0.269 408 R C -0.266 176.049 176.300 0.026 0.000 1.089 408 R CA -0.792 55.318 56.100 0.017 0.000 1.177 408 R CB 0.435 30.746 30.300 0.017 0.000 1.091 408 R HN 0.669 nan 8.270 nan 0.000 0.540 409 E N 2.190 122.405 120.200 0.024 0.000 2.384 409 E HA -0.033 4.317 4.350 0.000 0.000 0.266 409 E C -0.026 176.598 176.600 0.042 0.000 1.012 409 E CA -0.348 56.070 56.400 0.029 0.000 0.901 409 E CB 0.484 30.197 29.700 0.022 0.000 0.967 409 E HN 0.380 nan 8.360 nan 0.000 0.435 410 K N -0.409 120.022 120.400 0.051 0.000 3.281 410 K HA -0.123 4.197 4.320 0.000 0.000 0.295 410 K C -0.310 176.342 176.600 0.087 0.000 1.233 410 K CA 1.259 57.586 56.287 0.067 0.000 0.866 410 K CB -2.254 30.283 32.500 0.061 0.000 1.265 410 K HN 0.940 nan 8.250 nan 0.000 0.482 411 T N -2.278 112.328 114.554 0.086 0.000 2.912 411 T HA 0.565 4.915 4.350 0.000 0.000 0.280 411 T C 1.819 176.594 174.700 0.126 0.000 0.989 411 T CA -0.359 61.798 62.100 0.094 0.000 0.995 411 T CB 1.233 70.140 68.868 0.064 0.000 1.077 411 T HN 0.111 nan 8.240 nan 0.000 0.531 412 I N -0.782 119.851 120.570 0.105 0.000 2.546 412 I HA 0.251 4.421 4.170 0.000 0.000 0.255 412 I C 2.294 178.480 176.117 0.115 0.000 1.163 412 I CA 1.139 62.499 61.300 0.099 0.000 1.457 412 I CB -1.131 36.830 38.000 -0.066 0.000 1.092 412 I HN 0.725 nan 8.210 nan 0.000 0.434 413 G N 1.002 109.842 108.800 0.067 0.000 2.421 413 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 413 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 413 G C 1.718 176.664 174.900 0.075 0.000 1.171 413 G CA 0.791 45.924 45.100 0.056 0.000 0.775 413 G HN 0.341 nan 8.290 nan 0.000 0.543 414 K N -0.202 120.246 120.400 0.080 0.000 2.057 414 K HA -0.119 4.201 4.320 0.000 0.000 0.207 414 K C 2.119 178.766 176.600 0.079 0.000 1.049 414 K CA 1.140 57.465 56.287 0.064 0.000 0.931 414 K CB -0.424 32.109 32.500 0.056 0.000 0.714 414 K HN 0.430 nan 8.250 nan 0.000 0.440 415 Y N 0.860 121.169 120.300 0.014 0.000 2.145 415 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 415 Y C 2.029 177.937 175.900 0.013 0.000 1.145 415 Y CA 2.052 60.156 58.100 0.007 0.000 1.148 415 Y CB -0.335 38.170 38.460 0.075 0.000 0.981 415 Y HN 0.110 nan 8.280 nan 0.000 0.507 416 A N 0.153 123.108 122.820 0.226 0.000 1.897 416 A HA -0.134 4.186 4.320 0.000 0.000 0.215 416 A C 2.261 179.935 177.584 0.150 0.000 1.181 416 A CA 1.652 53.836 52.037 0.245 0.000 0.620 416 A CB -0.679 18.487 19.000 0.277 0.000 0.821 416 A HN 0.508 nan 8.150 nan 0.000 0.443 417 K N -0.439 120.004 120.400 0.071 0.000 2.057 417 K HA -0.102 4.218 4.320 0.000 0.000 0.206 417 K C 2.294 178.879 176.600 -0.026 0.000 1.050 417 K CA 1.469 57.781 56.287 0.041 0.000 0.935 417 K CB -0.211 32.300 32.500 0.019 0.000 0.715 417 K HN 0.387 nan 8.250 nan 0.000 0.439 418 S N 0.373 116.014 115.700 -0.099 0.000 2.402 418 S HA -0.160 4.310 4.470 0.000 0.000 0.229 418 S C 1.821 176.262 174.600 -0.265 0.000 1.021 418 S CA 1.578 59.682 58.200 -0.160 0.000 0.974 418 S CB -0.191 62.906 63.200 -0.172 0.000 0.800 418 S HN 0.439 nan 8.310 nan 0.000 0.484 419 E N -0.172 119.761 120.200 -0.446 0.000 2.107 419 E HA 0.026 4.376 4.350 0.000 0.000 0.191 419 E C 1.048 177.306 176.600 -0.571 0.000 0.982 419 E CA 1.332 57.317 56.400 -0.692 0.000 0.809 419 E CB -0.178 28.818 29.700 -1.173 0.000 0.756 419 E HN 0.698 nan 8.360 nan 0.000 0.459 420 F N -1.010 118.890 119.950 -0.085 0.000 2.682 420 F HA 0.275 4.802 4.527 0.000 0.000 0.308 420 F C 0.217 175.995 175.800 -0.036 0.000 1.093 420 F CA -0.416 57.560 58.000 -0.040 0.000 1.244 420 F CB 0.989 39.976 39.000 -0.022 0.000 1.052 420 F HN -0.113 nan 8.300 nan 0.000 0.573 421 D N 1.003 121.454 120.400 0.086 0.000 2.468 421 D HA 0.147 4.787 4.640 0.000 0.000 0.272 421 D C -0.264 176.039 176.300 0.005 0.000 1.221 421 D CA -0.174 53.854 54.000 0.047 0.000 0.860 421 D CB 0.381 41.203 40.800 0.037 0.000 1.190 421 D HN -0.208 nan 8.370 nan 0.000 0.509 422 K N 0.000 120.400 120.400 0.001 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 422 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543