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_I 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 1.460 121.372 119.914 -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 1.619 63.917 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 1.286 115.839 114.554 -0.002 0.000 2.806 4 T HA 0.533 4.883 4.350 0.000 0.000 0.290 4 T C -0.512 174.187 174.700 -0.002 0.000 0.966 4 T CA -0.007 62.092 62.100 -0.002 0.000 1.060 4 T CB 1.634 70.501 68.868 -0.002 0.000 0.927 4 T HN 0.031 nan 8.240 nan 0.000 0.485 5 V N 4.612 124.525 119.914 -0.002 0.000 2.680 5 V HA 0.653 4.773 4.120 0.000 0.000 0.309 5 V C -0.340 175.753 176.094 -0.001 0.000 1.052 5 V CA -0.993 61.306 62.300 -0.002 0.000 0.908 5 V CB 1.981 33.803 31.823 -0.002 0.000 1.001 5 V HN 0.903 nan 8.190 nan 0.000 0.431 6 K N 2.315 122.715 120.400 -0.001 0.000 2.469 6 K HA 0.788 5.108 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 2.453 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 2.221 122.720 120.500 -0.001 0.000 2.401 7 R HA 0.110 4.450 4.340 0.000 0.000 0.299 7 R C 1.019 177.318 176.300 -0.001 0.000 1.064 7 R CA -0.141 55.959 56.100 -0.001 0.000 1.000 7 R CB 0.198 30.498 30.300 -0.001 0.000 0.973 7 R HN 0.929 nan 8.270 nan 0.000 0.438 8 I N 2.580 123.150 120.570 -0.001 0.000 2.716 8 I HA 0.050 4.220 4.170 0.000 0.000 0.259 8 I C 1.247 177.364 176.117 -0.000 0.000 1.172 8 I CA 0.771 62.071 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 1.580 177.697 176.117 -0.000 0.000 1.163 9 I CA 1.743 63.042 61.300 -0.000 0.000 1.457 9 I CB -0.353 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 -2.063 118.336 120.400 -0.000 0.000 2.498 10 D HA 0.034 4.674 4.640 0.000 0.000 0.223 10 D C -0.193 176.106 176.300 -0.001 0.000 1.125 10 D CA 0.044 54.044 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 0.195 nan 8.370 nan 0.000 0.510 11 N N 0.843 119.542 118.700 -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 -2.369 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 -4.115 110.439 114.554 -0.001 0.000 2.926 12 T HA 0.761 5.111 4.350 0.000 0.000 0.289 12 T C 0.117 174.817 174.700 -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 1.714 121.628 119.914 -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 4.579 125.148 120.570 -0.001 0.000 2.493 14 I HA 0.565 4.735 4.170 0.000 0.000 0.298 14 I C -0.719 175.397 176.117 -0.002 0.000 0.998 14 I CA -0.644 60.655 61.300 -0.001 0.000 1.137 14 I CB 1.927 39.926 38.000 -0.001 0.000 1.310 14 I HN 0.416 nan 8.210 nan 0.000 0.445 15 V N 8.102 128.015 119.914 -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 60.744 62.300 -0.002 0.000 0.810 15 V CB 0.422 32.244 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 63.283 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 3.243 123.641 120.400 -0.003 0.000 2.565 17 K HA 0.515 4.835 4.320 0.000 0.000 0.251 17 K C -0.888 175.709 176.600 -0.004 0.000 0.956 17 K CA -0.993 55.292 56.287 -0.003 0.000 0.809 17 K CB 1.268 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 -0.311 120.910 121.223 -0.004 0.000 2.344 18 L HA 0.714 5.054 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 -2.040 52.797 54.840 -0.005 0.000 0.807 18 L CB 0.646 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 -0.431 176.865 177.300 -0.005 0.000 1.252 19 P CA -0.030 63.068 63.100 -0.004 0.000 0.780 19 P CB 0.895 32.593 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 0.326 177.906 177.584 -0.008 0.000 1.067 20 A CA -0.139 51.895 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 0.308 175.811 175.510 -0.012 0.000 1.233 21 N CA 0.702 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 -0.107 120.088 120.200 -0.009 0.000 3.213 22 E HA -0.286 4.064 4.350 0.000 0.000 0.374 22 E C -0.424 176.170 176.600 -0.009 0.000 1.500 22 E CA 1.955 58.350 56.400 -0.008 0.000 1.497 22 E CB -0.673 29.023 29.700 -0.008 0.000 1.692 22 E HN 0.768 nan 8.360 nan 0.000 0.494 23 D N 1.484 121.877 120.400 -0.012 0.000 2.283 23 D HA 0.274 4.914 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 1.316 42.109 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 -5.867 113.998 119.914 -0.083 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 31.658 31.823 -0.376 0.000 0.821 25 V HN 0.186 nan 8.190 nan 0.000 0.432 26 E N 0.300 120.459 120.200 -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 2.340 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 -2.958 117.337 120.300 -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 0.485 58.607 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 65.768 63.100 -0.083 0.000 0.868 28 P CB -0.205 31.503 31.700 0.014 0.000 0.788 29 A N 0.689 123.507 122.820 -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 54.497 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 -2.345 118.134 120.400 0.132 0.000 2.403 30 D HA -0.072 4.568 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 0.948 55.007 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 -0.309 119.890 120.300 -0.170 0.000 2.230 31 Y HA 0.008 4.558 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 0.908 58.814 58.100 -0.324 0.000 1.129 31 Y CB -0.326 37.801 38.460 -0.555 0.000 1.040 31 Y HN -0.146 nan 8.280 nan 0.000 0.519 32 F N 0.865 120.843 119.950 0.046 0.000 2.722 32 F HA 0.045 4.572 4.527 0.000 0.000 0.298 32 F C 2.297 178.053 175.800 -0.074 0.000 1.175 32 F CA 0.856 58.826 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 -0.077 120.455 120.500 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 0.953 57.068 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 -1.359 118.951 120.400 -0.151 0.000 2.240 34 K HA 0.174 4.494 4.320 0.000 0.000 0.202 34 K C 0.373 176.850 176.600 -0.206 0.000 1.053 34 K CA 0.336 56.513 56.287 -0.183 0.000 0.973 34 K CB 0.587 32.946 32.500 -0.235 0.000 0.924 34 K HN -0.115 nan 8.250 nan 0.000 0.477 35 S N -0.410 115.090 115.700 -0.333 0.000 2.566 35 S HA 0.406 4.876 4.470 0.000 0.000 0.298 35 S C 0.081 174.629 174.600 -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 0.002 nan 8.310 nan 0.000 0.491 36 K N 1.404 121.799 120.400 -0.009 0.000 2.361 36 K HA 0.253 4.573 4.320 0.000 0.000 0.194 36 K C 0.393 177.041 176.600 0.080 0.000 1.032 36 K CA 0.282 56.610 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 0.204 120.427 120.200 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 55.276 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 -2.847 58.393 61.300 -0.100 0.000 1.173 38 I CB 1.192 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 62.970 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 5.355 126.319 121.223 -0.433 0.000 2.301 40 L HA 0.336 4.676 4.340 0.000 0.000 0.278 40 L C -0.664 175.975 176.870 -0.385 0.000 1.022 40 L CA -0.920 53.745 54.840 -0.292 0.000 0.854 40 L CB 0.269 42.231 42.059 -0.161 0.000 1.226 40 L HN 0.347 nan 8.230 nan 0.000 0.429 41 Y N 5.299 125.542 120.300 -0.095 0.000 2.636 41 Y HA 0.233 4.783 4.550 0.000 0.000 0.341 41 Y C 0.311 176.122 175.900 -0.149 0.000 1.169 41 Y CA -0.300 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 3.253 123.742 120.570 -0.136 0.000 2.294 42 I HA 0.105 4.275 4.170 0.000 0.000 0.295 42 I C 0.760 176.801 176.117 -0.126 0.000 1.098 42 I CA -0.000 61.175 61.300 -0.208 0.000 1.277 42 I CB 0.334 38.026 38.000 -0.513 0.000 1.434 42 I HN 0.536 nan 8.210 nan 0.000 0.498 43 N N 3.108 121.769 118.700 -0.065 0.000 2.006 43 N HA -0.111 4.630 4.740 0.000 0.000 0.196 43 N C 0.657 176.136 175.510 -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 0.640 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 0.137 174.834 174.700 -0.005 0.000 0.968 44 T CA -0.671 61.421 62.100 -0.015 0.000 1.107 44 T CB 0.972 69.845 68.868 0.008 0.000 0.916 44 T HN 0.323 nan 8.240 nan 0.000 0.517 45 T N -0.023 114.530 114.554 -0.001 0.000 3.444 45 T HA 0.512 4.862 4.350 0.000 0.000 0.265 45 T C -0.643 174.076 174.700 0.033 0.000 1.537 45 T CA -1.037 61.071 62.100 0.014 0.000 1.530 45 T CB -0.441 68.422 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 0.667 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 55.786 56.287 0.061 0.000 0.827 46 K CB 1.763 34.301 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 58.124 58.200 0.053 0.000 1.365 47 S CB -0.371 62.861 63.200 0.054 0.000 1.146 47 S HN 0.519 nan 8.310 nan 0.000 0.726 48 L N 2.319 123.566 121.223 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 1.775 56.642 54.840 0.045 0.000 0.816 48 L CB -1.733 40.327 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 1.157 59.351 58.200 -0.011 0.000 0.972 49 S CB 0.018 63.203 63.200 -0.024 0.000 0.814 49 S HN 0.362 nan 8.310 nan 0.000 0.477 50 D N 1.392 121.742 120.400 -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 0.366 121.575 121.223 -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 1.732 57.735 56.100 -0.162 0.000 0.960 52 R CB -0.483 29.789 30.300 -0.048 0.000 0.858 52 R HN 0.423 nan 8.270 nan 0.000 0.439 53 G N -0.902 107.793 108.800 -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 0.931 175.789 174.900 -0.070 0.000 1.143 53 G CA 0.254 45.274 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 3.080 178.840 175.900 -0.234 0.000 1.146 54 Y CA 0.923 58.862 58.100 -0.269 0.000 1.164 54 Y CB -0.745 37.354 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 63.584 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 1.460 121.680 120.300 -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 38.265 38.460 -0.096 0.000 0.980 56 Y HN 0.250 nan 8.280 nan 0.000 0.499 57 Q N -0.408 119.432 119.800 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 -0.488 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 -0.016 108.803 108.800 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 0.046 0.000 1.174 58 G CA 0.445 45.579 45.100 0.056 0.000 0.780 58 G HN 0.269 nan 8.290 nan 0.000 0.537 59 L N 0.114 121.354 121.223 0.029 0.000 2.131 59 L HA 0.029 4.369 4.340 0.000 0.000 0.210 59 L C 1.392 178.246 176.870 -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 1.316 121.650 120.400 -0.111 0.000 2.146 60 K HA 0.101 4.421 4.320 0.000 0.000 0.220 60 K C -0.150 176.432 176.600 -0.030 0.000 1.227 60 K CA -0.000 56.219 56.287 -0.113 0.000 1.185 60 K CB -0.292 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 0.071 115.774 115.700 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 62.579 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 -1.529 173.398 174.900 0.045 0.000 1.314 62 G CA -0.306 44.814 45.100 0.033 0.000 0.915 62 G HN 1.153 nan 8.290 nan 0.000 0.499 63 N N 0.324 119.055 118.700 0.051 0.000 2.817 63 N HA 0.376 5.116 4.740 0.000 0.000 0.234 63 N C -0.234 175.340 175.510 0.105 0.000 1.066 63 N CA -0.323 52.769 53.050 0.069 0.000 0.926 63 N CB 1.645 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 62.149 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 -0.045 58.198 58.200 0.072 0.000 1.063 65 S CB 0.630 63.773 63.200 -0.096 0.000 0.881 65 S HN 0.840 nan 8.310 nan 0.000 0.493 66 I N 6.319 126.865 120.570 -0.040 0.000 2.394 66 I HA -0.056 4.114 4.170 0.000 0.000 0.251 66 I C 1.696 177.700 176.117 -0.189 0.000 1.136 66 I CA 1.350 62.491 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 -0.250 120.247 120.570 -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 1.604 62.839 61.300 -0.108 0.000 1.392 67 I CB -0.657 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 -0.006 119.022 119.070 -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 2.101 58.131 56.048 -0.031 0.000 1.278 68 H CB -0.052 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 -0.686 119.262 119.914 0.057 0.000 2.490 69 V HA -0.239 3.881 4.120 0.000 0.000 0.250 69 V C 1.602 177.729 176.094 0.056 0.000 1.061 69 V CA 2.065 64.364 62.300 -0.001 0.000 1.064 69 V CB -0.553 31.100 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 2.097 177.629 175.510 0.037 0.000 1.030 70 N CA 1.831 54.891 53.050 0.018 0.000 0.849 70 N CB -0.229 38.251 38.487 -0.011 0.000 1.012 70 N HN 0.520 nan 8.380 nan 0.000 0.423 71 S N 0.353 116.088 115.700 0.059 0.000 2.382 71 S HA -0.154 4.316 4.470 0.000 0.000 0.228 71 S C 1.702 176.371 174.600 0.116 0.000 1.027 71 S CA 0.811 59.058 58.200 0.079 0.000 0.991 71 S CB -0.347 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 1.968 122.289 120.300 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 1.443 59.548 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 -0.692 120.464 121.223 -0.111 0.000 2.043 73 L HA -0.285 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 1.971 56.707 54.840 -0.172 0.000 0.752 73 L CB -0.797 41.273 42.059 0.019 0.000 0.891 73 L HN 0.407 nan 8.230 nan 0.000 0.432 74 Y N 0.311 120.469 120.300 -0.236 0.000 2.224 74 Y HA -0.195 4.355 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 1.567 59.383 58.100 -0.474 0.000 1.182 74 Y CB -0.283 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 -0.543 108.082 108.800 -0.292 0.000 2.394 75 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 75 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 75 G C 1.717 176.417 174.900 -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 0.256 122.795 122.820 -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 0.623 52.407 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 -1.069 120.059 121.223 -0.158 0.000 2.685 77 L HA 0.203 4.543 4.340 0.000 0.000 0.233 77 L C 1.385 178.259 176.870 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 1.423 121.771 120.400 -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 -0.121 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 0.824 121.153 120.400 -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 0.114 54.056 54.000 -0.096 0.000 0.907 79 D CB 0.834 41.618 40.800 -0.027 0.000 1.107 79 D HN 0.150 nan 8.370 nan 0.000 0.495 80 I N 2.552 123.062 120.570 -0.099 0.000 3.525 80 I HA 0.023 4.193 4.170 0.000 0.000 0.311 80 I C 0.671 176.755 176.117 -0.055 0.000 1.329 80 I CA -0.422 60.823 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 0.138 176.395 176.300 -0.070 0.000 1.144 81 R CA 0.049 56.159 56.100 0.016 0.000 1.171 81 R CB 0.545 30.971 30.300 0.210 0.000 1.199 81 R HN 0.411 nan 8.270 nan 0.000 0.594 82 G N 1.608 110.272 108.800 -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 -0.670 43.827 45.100 -1.005 0.000 1.126 82 G HN 0.523 nan 8.290 nan 0.000 0.490 83 K N 3.394 123.671 120.400 -0.205 0.000 2.310 83 K HA 0.511 4.831 4.320 0.000 0.000 0.290 83 K C 0.608 177.400 176.600 0.320 0.000 1.077 83 K CA -0.986 55.346 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 5.108 126.525 121.223 0.323 0.000 2.534 84 L HA -0.050 4.290 4.340 0.000 0.000 0.271 84 L C 0.244 177.196 176.870 0.137 0.000 1.178 84 L CA 0.707 55.733 54.840 0.309 0.000 0.907 84 L CB 0.274 42.494 42.059 0.268 0.000 1.164 84 L HN 0.786 nan 8.230 nan 0.000 0.482 85 D N 3.831 124.256 120.400 0.042 0.000 2.084 85 D HA -0.189 4.451 4.640 0.000 0.000 0.194 85 D C 1.229 177.519 176.300 -0.017 0.000 0.990 85 D CA 1.781 55.774 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 -1.961 118.416 120.400 -0.039 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 42.873 40.800 0.040 0.000 1.647 87 D HN 0.222 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 -1.279 175.203 176.519 -0.062 0.000 1.012 88 W CA -0.788 56.514 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 3.702 119.585 115.700 0.306 0.000 2.546 89 S HA 0.731 5.201 4.470 0.000 0.000 0.272 89 S C -1.480 173.153 174.600 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 2.674 118.362 115.700 -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 59.442 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 -0.138 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 2.647 123.180 120.570 -0.061 0.000 2.452 93 I HA 0.282 4.452 4.170 0.000 0.000 0.287 93 I C 0.221 176.314 176.117 -0.040 0.000 1.079 93 I CA -0.623 60.642 61.300 -0.059 0.000 1.387 93 I CB 0.732 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 6.836 125.515 118.700 -0.036 0.000 2.514 94 N HA 0.358 5.098 4.740 0.000 0.000 0.277 94 N C 0.737 176.202 175.510 -0.075 0.000 1.126 94 N CA -0.130 52.897 53.050 -0.038 0.000 0.978 94 N CB 1.530 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 -1.568 118.932 120.570 -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 -0.170 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 -1.466 173.507 174.900 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 0.064 120.525 120.400 0.101 0.000 2.372 97 K HA 0.750 5.070 4.320 0.000 0.000 0.251 97 K C 1.224 177.867 176.600 0.072 0.000 1.055 97 K CA -0.176 56.155 56.287 0.074 0.000 0.879 97 K CB 2.127 34.658 32.500 0.052 0.000 1.384 97 K HN 0.736 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 2.471 54.534 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 -0.622 108.209 108.800 0.053 0.000 3.814 99 G HA2 0.441 4.401 3.960 0.000 0.000 0.293 99 G HA3 0.441 4.401 3.960 0.000 0.000 0.293 99 G C -0.655 174.286 174.900 0.070 0.000 1.243 99 G CA 0.404 45.539 45.100 0.059 0.000 1.053 99 G HN 0.517 nan 8.290 nan 0.000 0.562 100 D N 0.158 120.610 120.400 0.087 0.000 2.443 100 D HA 0.179 4.819 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 1.541 42.405 40.800 0.106 0.000 1.195 100 D HN -0.009 nan 8.370 nan 0.000 0.443 101 T N 2.165 116.764 114.554 0.076 0.000 3.383 101 T HA 0.368 4.718 4.350 0.000 0.000 0.324 101 T C 0.187 174.922 174.700 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 0.440 121.078 120.570 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 0.129 0.000 1.047 102 I CA -1.014 60.361 61.300 0.124 0.000 1.381 102 I CB 0.787 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 3.946 112.749 108.800 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 -0.383 0.000 1.416 103 G CA -0.736 44.244 45.100 -0.200 0.000 1.052 103 G HN 0.867 nan 8.290 nan 0.000 0.542 104 I N -1.853 118.209 120.570 -0.845 0.000 3.228 104 I HA 0.283 4.453 4.170 0.000 0.000 0.279 104 I C 0.814 176.488 176.117 -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 0.685 176.461 175.800 -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 2.637 123.056 120.400 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 54.669 54.000 0.003 0.000 0.894 106 D CB -0.102 40.684 40.800 -0.023 0.000 1.100 106 D HN 0.308 nan 8.370 nan 0.000 0.453 107 L N -2.217 119.005 121.223 -0.001 0.000 2.277 107 L HA 0.515 4.855 4.340 0.000 0.000 0.254 107 L C 0.410 177.262 176.870 -0.029 0.000 1.044 107 L CA -1.509 53.309 54.840 -0.037 0.000 0.842 107 L CB 0.560 42.560 42.059 -0.098 0.000 1.422 107 L HN -0.355 nan 8.230 nan 0.000 0.422 108 V N 0.376 120.241 119.914 -0.083 0.000 2.720 108 V HA 0.035 4.155 4.120 0.000 0.000 0.307 108 V C 0.616 176.631 176.094 -0.133 0.000 1.071 108 V CA 0.332 62.568 62.300 -0.106 0.000 1.199 108 V CB 0.619 32.356 31.823 -0.144 0.000 0.900 108 V HN 0.763 nan 8.190 nan 0.000 0.494 109 S N 4.708 120.321 115.700 -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 63.711 63.200 -0.284 0.000 1.042 109 S HN 0.599 nan 8.310 nan 0.000 0.494 110 L N 3.589 124.633 121.223 -0.299 0.000 2.526 110 L HA 0.479 4.819 4.340 0.000 0.000 0.263 110 L C -0.561 176.271 176.870 -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 44.138 42.059 -0.240 0.000 1.313 110 L HN 0.543 nan 8.230 nan 0.000 0.406 111 K N 1.659 122.049 120.400 -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 1.860 124.699 122.820 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 -0.057 121.123 121.223 -0.071 0.000 5.860 113 L HA -0.258 4.082 4.340 0.000 0.000 0.263 113 L C -0.147 176.692 176.870 -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 -0.640 119.729 120.400 -0.053 0.000 3.244 114 D HA 0.247 4.887 4.640 0.000 0.000 0.292 114 D C -0.175 176.096 176.300 -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 0.673 109.434 108.800 -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 2.502 122.354 119.914 -0.104 0.000 2.960 116 V HA 0.514 4.635 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 1.323 122.417 121.223 -0.215 0.000 2.038 117 L HA 0.169 4.509 4.340 0.000 0.000 0.205 117 L C -0.527 176.290 176.870 -0.090 0.000 1.151 117 L CA 0.685 55.440 54.840 -0.141 0.000 0.799 117 L CB -1.508 40.476 42.059 -0.126 0.000 0.926 117 L HN 0.496 nan 8.230 nan 0.000 0.457 118 P HA 0.003 nan 4.420 nan 0.000 0.220 118 P C -0.964 176.383 177.300 0.078 0.000 1.152 118 P CA 0.804 63.903 63.100 -0.002 0.000 0.812 118 P CB 0.155 31.896 31.700 0.068 0.000 0.792 119 D N -1.559 118.898 120.400 0.096 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 55.053 54.000 0.136 0.000 0.689 119 D CB -1.229 39.617 40.800 0.077 0.000 0.449 119 D HN 0.400 nan 8.370 nan 0.000 0.193 120 G N -0.062 108.893 108.800 0.259 0.000 2.520 120 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 120 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 120 G C -0.225 174.751 174.900 0.126 0.000 1.161 120 G CA -0.145 45.060 45.100 0.175 0.000 0.946 120 G HN 0.956 nan 8.290 nan 0.000 0.565 121 V N 1.902 121.828 119.914 0.021 0.000 2.408 121 V HA 0.555 4.675 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 0.814 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 3.228 118.697 115.700 -0.384 0.000 2.071 122 S HA 0.057 4.527 4.470 0.000 0.000 0.187 122 S C 0.346 174.864 174.600 -0.137 0.000 1.376 122 S CA -0.007 58.013 58.200 -0.300 0.000 1.398 122 S CB 0.216 63.048 63.200 -0.613 0.000 0.641 122 S HN 0.826 nan 8.310 nan 0.000 0.392 123 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 0.134 176.389 176.300 -0.075 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 2.120 179.670 177.584 -0.056 0.000 1.196 124 A CA 0.633 52.631 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 0.080 115.752 115.700 -0.047 0.000 2.368 125 S HA -0.177 4.293 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 0.916 59.091 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 0.645 176.877 176.300 -0.114 0.000 1.072 126 R CA 0.135 56.114 56.100 -0.202 0.000 0.980 126 R CB 0.448 30.547 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 62.041 62.100 -0.030 0.000 1.014 127 T CB 0.561 69.426 68.868 -0.005 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 1.649 176.288 174.600 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 0.930 178.603 177.584 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 -0.438 120.004 120.400 0.069 0.000 2.162 130 D HA -0.016 4.624 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 0.942 54.956 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 0.301 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 0.268 0.000 0.988 131 D CA 1.022 55.105 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 -0.326 120.212 120.400 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 1.398 57.869 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 -1.940 119.487 121.300 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 2.831 123.628 121.223 -0.712 0.000 2.042 134 L HA -0.057 4.283 4.340 0.000 0.000 0.210 134 L C -0.520 176.308 176.870 -0.069 0.000 1.076 134 L CA 2.291 56.748 54.840 -0.638 0.000 0.749 134 L CB -1.982 39.598 42.059 -0.798 0.000 0.893 134 L HN -0.180 nan 8.230 nan 0.000 0.432 135 P HA -0.179 nan 4.420 nan 0.000 0.217 135 P C 2.065 179.264 177.300 -0.170 0.000 1.150 135 P CA 1.115 64.146 63.100 -0.115 0.000 0.832 135 P CB -0.006 31.434 31.700 -0.434 0.000 0.787 136 L N -2.210 119.005 121.223 -0.013 0.000 2.042 136 L HA -0.235 4.105 4.340 0.000 0.000 0.210 136 L C 2.475 179.509 176.870 0.273 0.000 1.076 136 L CA 1.685 56.669 54.840 0.239 0.000 0.749 136 L CB -0.654 41.712 42.059 0.512 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 38.211 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 -0.266 4.074 4.340 0.000 0.000 0.210 138 L C 2.352 179.415 176.870 0.322 0.000 1.081 138 L CA 1.358 56.342 54.840 0.240 0.000 0.752 138 L CB -0.797 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 1.017 55.963 54.840 0.177 0.000 0.770 139 L CB -0.928 41.160 42.059 0.049 0.000 0.914 139 L HN 0.282 nan 8.230 nan 0.000 0.439 140 G N -0.049 108.851 108.800 0.167 0.000 2.471 140 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 140 G HA3 -0.134 3.826 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 0.220 45.393 45.100 0.122 0.000 0.775 140 G HN 0.237 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 0.490 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 1.415 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 0.191 120.719 120.500 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 0.014 0.000 1.131 143 R CA 2.108 58.187 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 0.372 120.329 119.914 0.072 0.000 2.427 144 V HA -0.048 4.072 4.120 0.000 0.000 0.248 144 V C 2.290 178.547 176.094 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 30.995 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 1.647 177.968 176.300 0.035 0.000 1.137 146 R CA 1.626 57.711 56.100 -0.025 0.000 0.943 146 R CB -0.781 29.447 30.300 -0.120 0.000 0.850 146 R HN 0.362 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 62.012 62.100 0.084 0.000 0.966 147 T CB 1.171 70.088 68.868 0.082 0.000 1.047 147 T HN 0.247 nan 8.240 nan 0.000 0.527 148 Q N -0.532 119.348 119.800 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 -0.757 118.860 119.600 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 -0.576 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 1.576 178.101 176.600 -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 -0.174 120.157 120.300 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 0.919 59.066 58.100 0.079 0.000 1.135 152 Y CB -1.052 37.464 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 56.688 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 0.326 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 56.556 56.287 0.044 0.000 1.008 154 K CB 0.651 33.151 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 1.117 122.441 121.223 0.167 0.000 2.270 156 L HA 0.024 4.364 4.340 0.000 0.000 0.210 156 L C 2.284 179.276 176.870 0.203 0.000 1.104 156 L CA 0.557 55.523 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 -0.213 119.463 119.600 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 57.423 55.300 0.086 0.000 1.114 157 M CB -0.050 32.579 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 1.264 110.192 108.800 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 0.921 46.188 45.100 0.278 0.000 0.788 159 G HN 0.343 nan 8.290 nan 0.000 0.539 160 L N 0.514 121.938 121.223 0.336 0.000 2.079 160 L HA 0.047 4.387 4.340 0.000 0.000 0.210 160 L C 2.433 179.407 176.870 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 40.447 42.059 0.321 0.000 0.896 160 L HN 0.196 nan 8.230 nan 0.000 0.433 161 T N -4.383 110.260 114.554 0.147 0.000 3.148 161 T HA 0.087 4.438 4.350 0.000 0.000 0.253 161 T C 1.231 176.001 174.700 0.116 0.000 1.134 161 T CA 0.820 62.982 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 0.893 119.690 118.700 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 0.370 38.995 38.487 0.230 0.000 0.996 162 N HN 0.486 nan 8.380 nan 0.000 0.503 163 Q N -0.685 119.220 119.800 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 0.331 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 0.539 119.865 119.300 0.043 0.000 3.491 164 C HA 0.143 4.603 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 0.129 27.867 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 0.605 56.914 56.287 0.035 0.000 1.096 165 K CB -0.270 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 1.349 120.957 119.600 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 0.832 56.138 55.300 0.009 0.000 0.449 166 M CB -2.425 30.182 32.600 0.012 0.000 1.436 166 M HN 0.581 nan 8.290 nan 0.000 0.912 167 I N -1.134 119.428 120.570 -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 61.614 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 3.631 122.244 118.700 -0.145 0.000 2.558 168 N HA -0.202 4.538 4.740 0.000 0.000 0.302 168 N C -0.416 174.947 175.510 -0.245 0.000 1.322 168 N CA 0.981 53.934 53.050 -0.161 0.000 0.687 168 N CB -0.174 38.261 38.487 -0.087 0.000 0.992 168 N HN 0.512 nan 8.380 nan 0.000 0.524 169 E N 1.501 121.483 120.200 -0.362 0.000 3.658 169 E HA 0.337 4.687 4.350 0.000 0.000 0.302 169 E C 0.623 177.083 176.600 -0.234 0.000 0.845 169 E CA 0.004 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 -0.412 55.363 55.803 -0.046 0.000 0.998 170 Q CB 0.748 29.492 28.738 0.009 0.000 1.113 170 Q HN 0.206 nan 8.270 nan 0.000 0.288 171 F N 0.169 120.072 119.950 -0.077 0.000 2.835 171 F HA 0.428 4.955 4.527 0.000 0.000 0.373 171 F C 0.942 176.722 175.800 -0.033 0.000 1.209 171 F CA -0.085 57.889 58.000 -0.043 0.000 1.082 171 F CB 1.781 40.801 39.000 0.033 0.000 1.472 171 F HN 0.494 nan 8.300 nan 0.000 0.519 172 E N -0.332 119.561 120.200 -0.512 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 -0.068 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 -0.070 177.428 177.300 0.330 0.000 1.306 173 P CA -0.048 63.130 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 -2.078 119.289 121.223 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 3.296 123.266 119.914 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 -1.121 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 0.617 32.228 31.700 -0.148 0.000 0.855 177 E N 2.446 122.375 120.200 -0.452 0.000 1.987 177 E HA -0.118 4.232 4.350 0.000 0.000 0.198 177 E C 1.181 177.521 176.600 -0.433 0.000 0.968 177 E CA 1.159 57.247 56.400 -0.519 0.000 0.867 177 E CB -0.858 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 1.475 110.038 108.800 -0.396 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 -1.162 29.064 30.300 -0.123 0.000 2.636 179 R HN 0.544 nan 8.270 nan 0.000 0.491 180 D N 0.059 120.268 120.400 -0.319 0.000 1.689 180 D HA 0.102 4.742 4.640 0.000 0.000 0.643 180 D C 1.020 177.147 176.300 -0.288 0.000 0.804 180 D CA 0.592 54.443 54.000 -0.248 0.000 1.125 180 D CB 0.117 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 1.643 177.466 176.117 -0.490 0.000 1.054 181 I CA 0.365 61.425 61.300 -0.401 0.000 1.456 181 I CB -0.424 37.353 38.000 -0.371 0.000 1.297 181 I HN -0.028 nan 8.210 nan 0.000 0.448 182 F N 0.442 120.046 119.950 -0.575 0.000 2.727 182 F HA 0.320 4.847 4.527 0.000 0.000 0.302 182 F C 1.090 176.312 175.800 -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 1.110 121.114 120.400 -0.660 0.000 2.269 183 D HA -0.106 4.534 4.640 0.000 0.000 0.208 183 D C 2.270 178.485 176.300 -0.142 0.000 0.963 183 D CA 0.819 54.631 54.000 -0.314 0.000 0.864 183 D CB -0.166 40.439 40.800 -0.324 0.000 0.936 183 D HN 0.227 nan 8.370 nan 0.000 0.505 184 V N 0.615 120.422 119.914 -0.179 0.000 2.380 184 V HA -0.259 3.861 4.120 0.000 0.000 0.251 184 V C 1.781 177.970 176.094 0.157 0.000 1.063 184 V CA 1.290 63.590 62.300 0.001 0.000 1.055 184 V CB -0.614 31.236 31.823 0.045 0.000 0.657 184 V HN 0.366 nan 8.190 nan 0.000 0.455 185 W N 0.895 122.133 121.300 -0.102 0.000 2.374 185 W HA -0.014 4.646 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 0.902 58.088 57.345 -0.265 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 0.625 109.634 108.800 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 1.239 46.581 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 4.759 4.640 0.000 0.000 0.227 188 D C 0.489 176.877 176.300 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 42.000 40.800 0.134 0.000 1.060 188 D HN 0.073 nan 8.370 nan 0.000 0.502 189 S N 3.748 119.514 115.700 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 59.227 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 38.105 38.487 0.085 0.000 0.986 190 N HN 0.571 nan 8.380 nan 0.000 0.428 191 Y N 2.418 122.694 120.300 -0.039 0.000 2.114 191 Y HA -0.252 4.298 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 2.470 60.518 58.100 -0.086 0.000 1.135 191 Y CB -0.661 37.743 38.460 -0.093 0.000 0.980 191 Y HN 0.131 nan 8.280 nan 0.000 0.499 192 T N -1.757 112.729 114.554 -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 63.762 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 0.196 4.516 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 1.091 57.415 56.287 0.062 0.000 0.948 193 K CB -0.277 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 0.720 121.262 120.570 -0.047 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 62.285 61.300 -0.014 0.000 1.385 194 I CB -0.458 37.528 38.000 -0.024 0.000 1.064 194 I HN 0.030 nan 8.210 nan 0.000 0.414 195 V N -0.078 119.615 119.914 -0.368 0.000 2.358 195 V HA -0.173 3.947 4.120 0.000 0.000 0.246 195 V C 2.541 178.474 176.094 -0.269 0.000 1.047 195 V CA 1.737 63.834 62.300 -0.339 0.000 1.035 195 V CB -1.094 30.419 31.823 -0.516 0.000 0.658 195 V HN 0.308 nan 8.190 nan 0.000 0.452 196 A N 0.555 123.117 122.820 -0.431 0.000 1.930 196 A HA 0.176 4.496 4.320 0.000 0.000 0.217 196 A C 2.473 179.658 177.584 -0.665 0.000 1.175 196 A CA 2.086 53.668 52.037 -0.758 0.000 0.627 196 A CB -1.035 17.121 19.000 -1.407 0.000 0.815 196 A HN 1.046 nan 8.150 nan 0.000 0.443 197 A N -0.687 122.016 122.820 -0.195 0.000 2.014 197 A HA 0.117 4.437 4.320 0.000 0.000 0.218 197 A C 2.151 179.689 177.584 -0.076 0.000 1.163 197 A CA 1.486 53.562 52.037 0.065 0.000 0.652 197 A CB -0.610 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 0.142 120.002 119.914 -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 64.744 62.300 0.061 0.000 1.025 198 V CB -0.679 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 -0.674 119.789 120.400 0.106 0.000 2.117 199 D HA -0.224 4.416 4.640 0.000 0.000 0.197 199 D C 2.181 178.600 176.300 0.199 0.000 0.987 199 D CA 1.579 55.700 54.000 0.201 0.000 0.829 199 D CB -0.098 40.821 40.800 0.199 0.000 0.961 199 D HN 0.323 nan 8.370 nan 0.000 0.460 200 M N -0.884 118.673 119.600 -0.071 0.000 2.117 200 M HA -0.116 4.364 4.480 0.000 0.000 0.262 200 M C 1.837 178.314 176.300 0.295 0.000 1.065 200 M CA 1.250 56.597 55.300 0.079 0.000 1.114 200 M CB -0.210 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 0.177 120.164 119.950 0.062 0.000 2.095 201 F HA -0.236 4.291 4.527 0.000 0.000 0.298 201 F C 1.298 177.088 175.800 -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 -1.689 118.405 119.950 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 0.085 0.000 1.131 202 F CA 0.592 58.672 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 0.015 119.185 119.070 0.166 0.000 2.428 203 H HA -0.158 4.398 4.556 0.000 0.000 0.296 203 H C 2.151 177.394 175.328 -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 29.980 29.762 0.135 0.000 1.403 203 H HN 0.177 nan 8.280 nan 0.000 0.533 204 M N -0.422 118.989 119.600 -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 1.334 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 1.175 120.896 119.950 -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 38.307 39.000 -0.466 0.000 1.614 205 F HN 0.085 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 0.192 120.667 120.400 0.126 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 0.140 0.000 1.029 207 K CA 0.028 56.379 56.287 0.107 0.000 1.029 207 K CB -0.019 32.523 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 0.149 0.000 2.690 208 H HA -0.020 4.536 4.556 0.000 0.000 0.365 208 H C 0.493 175.854 175.328 0.054 0.000 1.142 208 H CA 0.624 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 -0.349 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 1.370 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 0.443 nan 8.360 nan 0.000 0.449 210 C N 0.958 120.266 119.300 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 -1.543 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 1.234 123.591 122.820 -0.773 0.000 2.259 211 A HA -0.089 4.231 4.320 0.000 0.000 0.212 211 A C 2.189 179.381 177.584 -0.655 0.000 1.178 211 A CA 1.627 53.173 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 -1.125 114.153 115.700 -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 1.934 121.563 119.950 -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 0.280 58.095 58.000 -0.308 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 0.616 120.989 120.500 -0.213 0.000 2.096 214 R HA -0.186 4.154 4.340 0.000 0.000 0.240 214 R C 0.112 176.473 176.300 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 29.175 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 0.498 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 1.535 110.492 108.800 0.262 0.000 2.797 216 G HA2 -0.266 3.694 3.960 0.000 0.000 0.195 216 G HA3 -0.266 3.694 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 0.411 115.112 114.554 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 68.984 68.868 0.195 0.000 1.026 217 T HN 0.386 nan 8.240 nan 0.000 0.533 218 I N 1.550 122.282 120.570 0.270 0.000 2.394 218 I HA -0.084 4.086 4.170 0.000 0.000 0.251 218 I C 1.954 178.210 176.117 0.232 0.000 1.136 218 I CA 1.130 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 -1.921 118.111 119.914 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 0.182 0.000 1.181 219 V CA 1.526 63.909 62.300 0.139 0.000 1.171 219 V CB -0.995 30.848 31.823 0.034 0.000 0.800 219 V HN 0.412 nan 8.190 nan 0.000 0.515 220 S N 0.279 116.145 115.700 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 -0.199 58.180 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 0.374 120.919 120.500 0.074 0.000 2.399 221 R HA 0.069 4.409 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 56.318 56.100 -0.367 0.000 0.984 221 R CB -0.927 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 58.535 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 1.485 121.953 120.400 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 0.134 0.000 0.918 223 K HN 0.275 nan 8.250 nan 0.000 0.476 224 D N 1.807 122.282 120.400 0.126 0.000 2.981 224 D HA -0.164 4.476 4.640 0.000 0.000 0.223 224 D C -0.524 175.877 176.300 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 -0.090 119.331 119.300 0.202 0.000 2.660 225 C HA 0.651 5.111 4.460 0.000 0.000 0.265 225 C C 2.190 177.289 174.990 0.183 0.000 1.573 225 C CA -0.124 59.045 59.018 0.252 0.000 1.751 225 C CB -0.450 27.495 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 2.041 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 0.657 nan 8.150 nan 0.000 0.444 227 A N -0.105 122.885 122.820 0.284 0.000 1.917 227 A HA -0.136 4.184 4.320 0.000 0.000 0.219 227 A C 2.176 180.011 177.584 0.418 0.000 1.182 227 A CA 1.629 53.937 52.037 0.452 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 -1.012 120.364 121.223 0.255 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 1.134 56.093 54.840 0.198 0.000 0.749 228 L CB -0.526 41.553 42.059 0.032 0.000 0.893 228 L HN 0.481 nan 8.230 nan 0.000 0.432 229 A N -0.165 122.721 122.820 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 0.176 0.000 1.169 229 A CA 2.018 54.090 52.037 0.059 0.000 0.635 229 A CB -0.755 18.258 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 2.276 178.207 175.800 0.218 0.000 1.090 231 F CA 0.453 58.718 58.000 0.441 0.000 1.323 231 F CB -0.862 38.402 39.000 0.440 0.000 1.028 231 F HN 0.242 nan 8.300 nan 0.000 0.492 232 G N -1.393 107.429 108.800 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 1.506 176.381 174.900 -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 0.046 119.080 119.070 -0.060 0.000 2.387 233 H HA 0.018 4.574 4.556 0.000 0.000 0.299 233 H C 2.268 177.529 175.328 -0.111 0.000 1.090 233 H CA 1.232 57.234 56.048 -0.076 0.000 1.332 233 H CB -0.180 29.549 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 2.373 179.103 176.870 -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 -0.082 0.000 0.901 234 L HN 0.419 nan 8.230 nan 0.000 0.433 235 C N -0.286 118.897 119.300 -0.195 0.000 2.429 235 C HA -0.115 4.345 4.460 0.000 0.000 0.277 235 C C 2.698 177.586 174.990 -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 0.466 120.761 120.400 -0.175 0.000 2.097 236 K HA 0.037 4.357 4.320 0.000 0.000 0.205 236 K C 1.896 178.378 176.600 -0.197 0.000 1.050 236 K CA 0.976 57.175 56.287 -0.147 0.000 0.938 236 K CB -0.507 31.940 32.500 -0.088 0.000 0.718 236 K HN 0.424 nan 8.250 nan 0.000 0.442 237 I N 1.658 122.043 120.570 -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 -0.315 0.000 1.145 237 I CA 1.336 62.428 61.300 -0.346 0.000 1.462 237 I CB -0.508 37.174 38.000 -0.529 0.000 1.102 237 I HN 0.217 nan 8.210 nan 0.000 0.433 238 T N -2.570 111.788 114.554 -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 0.808 62.709 62.100 -0.331 0.000 1.132 238 T CB 0.050 68.687 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 0.131 174.989 174.900 -0.070 0.000 0.975 239 G CA 0.537 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 1.146 120.711 119.600 -0.059 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 0.145 55.450 55.300 0.007 0.000 1.099 240 M CB 0.957 33.600 32.600 0.073 0.000 1.430 240 M HN 0.458 nan 8.290 nan 0.000 0.481 241 S N -0.718 115.011 115.700 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 -0.170 58.055 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 -0.851 113.734 114.554 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 1.148 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 0.652 120.784 119.914 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 0.481 0.000 1.042 245 V CB -0.852 31.274 31.823 0.505 0.000 0.650 245 V HN 0.274 nan 8.190 nan 0.000 0.450 246 T N 0.233 115.030 114.554 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 64.432 62.100 0.261 0.000 1.147 246 T CB -0.512 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 -1.962 112.666 114.554 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 0.892 122.135 121.300 -0.096 0.000 3.256 248 W HA 0.478 5.138 4.660 0.000 0.000 0.269 248 W C -0.054 176.385 176.519 -0.135 0.000 1.310 248 W CA -1.167 56.029 57.345 -0.248 0.000 1.673 248 W CB -0.229 28.734 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 0.822 176.799 176.117 -0.234 0.000 1.161 249 I CA 1.150 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 5.950 127.023 121.223 -0.250 0.000 2.966 250 L HA 0.330 4.670 4.340 0.000 0.000 0.262 250 L C -0.230 176.576 176.870 -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 52.268 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 1.584 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 -0.253 119.919 120.200 -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 0.085 29.769 29.700 -0.026 0.000 0.885 253 E HN 0.230 nan 8.360 nan 0.000 0.505 254 V N 1.545 121.425 119.914 -0.058 0.000 2.446 254 V HA -0.031 4.089 4.120 0.000 0.000 0.244 254 V C 2.541 178.593 176.094 -0.070 0.000 1.039 254 V CA 1.388 63.657 62.300 -0.051 0.000 1.045 254 V CB -0.629 31.048 31.823 -0.244 0.000 0.681 254 V HN 0.329 nan 8.190 nan 0.000 0.459 255 A N 0.393 123.148 122.820 -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 2.221 54.202 52.037 -0.094 0.000 0.624 255 A CB -0.730 18.218 19.000 -0.085 0.000 0.822 255 A HN 0.517 nan 8.150 nan 0.000 0.444 256 D N -0.323 120.045 120.400 -0.052 0.000 2.116 256 D HA -0.168 4.472 4.640 0.000 0.000 0.193 256 D C 1.931 178.203 176.300 -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 0.677 nan 8.370 nan 0.000 0.449 257 E N -0.302 119.872 120.200 -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 57.186 56.400 -0.064 0.000 0.800 257 E CB -0.105 29.596 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 4.328 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 0.375 120.229 119.914 -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 2.356 64.630 62.300 -0.044 0.000 1.038 259 V CB -1.034 30.771 31.823 -0.030 0.000 0.651 259 V HN 0.696 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 28.583 28.738 -0.016 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 0.967 177.411 176.300 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 32.858 32.600 -0.016 0.000 1.395 261 M HN 0.236 nan 8.290 nan 0.000 0.435 262 M N 0.594 120.257 119.600 0.106 0.000 2.626 262 M HA 0.228 4.708 4.480 0.000 0.000 0.262 262 M C -0.373 175.994 176.300 0.111 0.000 1.256 262 M CA -0.352 55.012 55.300 0.106 0.000 0.981 262 M CB -0.988 31.631 32.600 0.031 0.000 1.492 262 M HN 0.106 nan 8.290 nan 0.000 0.474 263 L N 2.537 123.848 121.223 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 0.590 177.929 177.300 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 -0.739 108.103 108.800 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 0.637 175.664 174.900 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 0.191 120.125 119.800 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 0.264 0.000 0.851 266 Q CA -0.091 55.946 55.803 0.389 0.000 0.945 266 Q CB 0.521 29.526 28.738 0.445 0.000 1.122 266 Q HN 0.764 nan 8.270 nan 0.000 0.508 267 E N 0.472 120.700 120.200 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 -1.781 118.847 120.570 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 1.422 62.788 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 0.567 176.900 176.300 0.056 0.000 1.081 269 D CA -0.129 53.912 54.000 0.070 0.000 0.842 269 D CB -0.118 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 0.110 120.540 120.400 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 -0.001 56.302 56.287 0.027 0.000 0.953 270 K CB 1.292 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 3.432 126.272 122.820 0.033 0.000 1.855 271 A HA -0.102 4.218 4.320 0.000 0.000 0.215 271 A C -0.091 177.561 177.584 0.114 0.000 1.191 271 A CA 1.561 53.632 52.037 0.057 0.000 0.613 271 A CB -0.109 18.877 19.000 -0.024 0.000 0.829 271 A HN 0.834 nan 8.150 nan 0.000 0.442 272 D N -1.045 119.375 120.400 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 -0.289 0.000 1.134 272 D HN 0.173 nan 8.370 nan 0.000 0.507 273 S N 0.128 115.921 115.700 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 2.394 178.597 175.900 0.505 0.000 1.133 274 Y CA 0.604 59.028 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 1.444 121.400 119.600 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 -0.083 176.702 177.300 -0.859 0.000 1.158 276 P CA 1.169 63.613 63.100 -1.093 0.000 0.769 276 P CB -0.350 30.199 31.700 -1.919 0.000 0.807 277 Y N -0.884 119.375 120.300 -0.068 0.000 2.708 277 Y HA 0.237 4.787 4.550 0.000 0.000 0.287 277 Y C 1.794 177.725 175.900 0.050 0.000 1.145 277 Y CA -0.626 57.437 58.100 -0.062 0.000 1.249 277 Y CB -1.027 37.325 38.460 -0.181 0.000 1.152 277 Y HN -0.130 nan 8.280 nan 0.000 0.532 278 L N -2.267 119.035 121.223 0.131 0.000 2.127 278 L HA -0.156 4.184 4.340 0.000 0.000 0.211 278 L C 1.552 178.451 176.870 0.049 0.000 1.089 278 L CA 1.544 56.446 54.840 0.104 0.000 0.757 278 L CB -0.315 41.813 42.059 0.113 0.000 0.899 278 L HN 0.085 nan 8.230 nan 0.000 0.434 279 I N 0.688 121.295 120.570 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 62.603 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 0.391 120.816 120.400 0.041 0.000 2.264 280 D HA -0.121 4.519 4.640 0.000 0.000 0.208 280 D C 1.694 177.976 176.300 -0.030 0.000 0.966 280 D CA 0.882 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 1.781 177.499 175.800 -0.135 0.000 1.129 281 F CA -0.177 57.796 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 0.835 109.667 108.800 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 1.106 175.869 174.900 -0.227 0.000 1.029 282 G CA 0.620 45.699 45.100 -0.034 0.000 0.840 282 G HN 0.476 nan 8.290 nan 0.000 0.505 283 L N -0.776 120.223 121.223 -0.375 0.000 2.341 283 L HA 0.309 4.649 4.340 0.000 0.000 0.214 283 L C 1.404 178.051 176.870 -0.371 0.000 1.115 283 L CA 1.120 55.467 54.840 -0.821 0.000 0.820 283 L CB 0.200 41.773 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 0.368 174.948 174.600 -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 1.635 122.007 120.400 -0.047 0.000 2.729 286 K HA 0.220 4.540 4.320 0.000 0.000 0.269 286 K C -0.861 175.666 176.600 -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 4.651 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 57.227 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 63.440 63.100 -0.894 0.000 0.763 288 P CB -0.035 30.735 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 1.367 177.285 175.900 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 37.951 38.460 0.076 0.000 1.214 289 Y HN -0.129 nan 8.280 nan 0.000 0.526 290 S N -0.958 114.794 115.700 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 64.687 63.200 0.017 0.000 0.950 290 S HN 0.187 nan 8.310 nan 0.000 0.561 291 S N 0.490 116.143 115.700 -0.078 0.000 2.383 291 S HA -0.078 4.392 4.470 0.000 0.000 0.227 291 S C 1.958 176.521 174.600 -0.062 0.000 1.026 291 S CA 1.008 59.081 58.200 -0.211 0.000 0.981 291 S CB -0.694 62.147 63.200 -0.598 0.000 0.818 291 S HN 0.574 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 2.097 178.188 176.094 -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 0.164 120.555 120.400 -0.015 0.000 2.374 293 K HA 0.176 4.496 4.320 0.000 0.000 0.196 293 K C 0.346 176.944 176.600 -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 32.536 32.500 -0.079 0.000 0.848 293 K HN 0.478 nan 8.250 nan 0.000 0.528 294 N N 1.014 119.744 118.700 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 -1.037 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 1.406 178.855 177.300 0.249 0.000 1.151 295 P CA 0.864 64.074 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 53.512 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 -0.457 38.670 39.000 0.212 0.000 1.001 297 F HN 0.453 nan 8.300 nan 0.000 0.479 298 H N -0.646 118.645 119.070 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 2.561 58.750 56.048 0.234 0.000 1.291 298 H CB -0.891 29.033 29.762 0.270 0.000 1.369 298 H HN 0.378 nan 8.280 nan 0.000 0.492 299 F N -0.487 119.547 119.950 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 2.042 60.076 58.000 0.056 0.000 1.214 299 F CB -0.732 38.334 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 -0.444 108.096 108.800 -0.432 0.000 2.418 301 G HA2 -0.321 3.639 3.960 0.000 0.000 0.217 301 G HA3 -0.321 3.639 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 45.868 45.100 -0.752 0.000 0.771 301 G HN 0.366 nan 8.290 nan 0.000 0.545 302 Q N -0.714 118.802 119.800 -0.474 0.000 2.245 302 Q HA 0.165 4.505 4.340 0.000 0.000 0.201 302 Q C 2.277 178.038 176.000 -0.398 0.000 0.955 302 Q CA 0.429 55.996 55.803 -0.393 0.000 0.870 302 Q CB -0.161 28.326 28.738 -0.419 0.000 0.945 302 Q HN 0.448 nan 8.270 nan 0.000 0.461 303 L N -0.641 120.271 121.223 -0.519 0.000 2.023 303 L HA -0.109 4.231 4.340 0.000 0.000 0.205 303 L C 1.872 178.515 176.870 -0.378 0.000 1.073 303 L CA 2.100 56.663 54.840 -0.461 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 0.414 114.670 114.554 -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 1.791 63.578 62.100 -0.521 0.000 1.162 304 T CB -1.001 67.413 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 53.883 52.037 -0.380 0.000 0.647 305 A CB -1.023 17.800 19.000 -0.294 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 -0.099 4.241 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 56.329 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 -0.506 120.607 121.223 -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 -1.563 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 -0.859 120.246 121.223 -0.196 0.000 2.627 308 L HA 0.029 4.369 4.340 0.000 0.000 0.233 308 L C 1.081 177.846 176.870 -0.175 0.000 1.144 308 L CA 0.581 55.301 54.840 -0.200 0.000 0.892 308 L CB -1.076 40.798 42.059 -0.309 0.000 1.039 308 L HN 0.346 nan 8.230 nan 0.000 0.442 309 R N -1.408 118.999 120.500 -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 28.322 30.300 -0.114 0.000 1.505 309 R HN 0.284 nan 8.270 nan 0.000 0.500 310 S N -0.540 115.102 115.700 -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 0.503 58.693 58.200 -0.017 0.000 1.052 310 S CB 0.997 64.231 63.200 0.057 0.000 0.884 310 S HN 0.327 nan 8.310 nan 0.000 0.506 311 T N 3.314 117.871 114.554 0.006 0.000 3.040 311 T HA 0.163 4.513 4.350 0.000 0.000 0.252 311 T C 1.780 176.466 174.700 -0.023 0.000 1.064 311 T CA -0.124 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 1.748 122.229 120.500 -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 1.197 124.002 122.820 -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 1.624 53.633 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 -0.458 120.025 120.500 -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 0.015 0.000 0.865 315 N CB 1.208 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 1.451 124.291 122.820 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 2.437 123.041 120.500 0.173 0.000 2.537 317 R HA 0.096 4.436 4.340 0.000 0.000 0.280 317 R C -0.367 176.066 176.300 0.223 0.000 1.058 317 R CA -0.006 56.196 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 4.852 124.769 119.800 0.196 0.000 2.337 318 Q HA 0.270 4.610 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 53.982 55.803 0.246 0.000 0.925 318 Q CB 1.066 29.909 28.738 0.175 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 -1.163 176.233 177.300 0.160 0.000 1.254 319 P CA -0.140 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 54.045 54.000 0.064 0.000 0.924 320 D CB 0.391 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 0.237 120.574 120.400 -0.105 0.000 2.775 321 D HA -0.145 4.495 4.640 0.000 0.000 0.235 321 D C -0.156 176.004 176.300 -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 39.344 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 0.018 175.725 176.117 -0.684 0.000 1.087 322 I CA -1.175 59.826 61.300 -0.497 0.000 1.017 322 I CB 1.734 39.456 38.000 -0.464 0.000 1.226 322 I HN -0.274 nan 8.210 nan 0.000 0.443 323 E N 2.803 122.763 120.200 -0.400 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 56.066 56.400 -0.255 0.000 1.033 323 E CB -0.164 29.479 29.700 -0.096 0.000 1.095 323 E HN 0.589 nan 8.360 nan 0.000 0.436 324 Y N 1.356 121.558 120.300 -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 -0.527 37.834 38.460 -0.165 0.000 0.968 324 Y HN 0.490 nan 8.280 nan 0.000 0.504 325 T N -3.416 111.294 114.554 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 1.551 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 0.470 116.272 115.700 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 0.665 58.964 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 1.238 122.603 121.223 0.238 0.000 2.046 327 L HA -0.039 4.301 4.340 0.000 0.000 0.208 327 L C 2.823 179.997 176.870 0.506 0.000 1.077 327 L CA 2.090 57.153 54.840 0.373 0.000 0.747 327 L CB -2.001 40.306 42.059 0.414 0.000 0.896 327 L HN 0.362 nan 8.230 nan 0.000 0.432 328 T N -1.881 112.997 114.554 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 64.519 62.100 0.552 0.000 1.142 328 T CB -0.091 69.178 68.868 0.668 0.000 0.866 328 T HN 0.478 nan 8.240 nan 0.000 0.444 329 T N 0.214 114.988 114.554 0.366 0.000 2.867 329 T HA 0.101 4.451 4.350 0.000 0.000 0.268 329 T C 2.091 176.914 174.700 0.206 0.000 1.057 329 T CA 1.639 63.915 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 0.213 4.533 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 1.864 54.074 52.037 0.287 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 -0.495 108.532 108.800 0.377 0.000 2.450 331 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 331 G HA3 -0.215 3.745 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 1.018 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 2.761 179.640 176.870 0.016 0.000 1.074 332 L CA 0.959 55.814 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 0.270 nan 8.230 nan 0.000 0.432 334 Y N 0.128 120.306 120.300 -0.203 0.000 2.114 334 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 334 Y C 2.418 177.901 175.900 -0.694 0.000 1.143 334 Y CA 1.365 59.080 58.100 -0.643 0.000 1.135 334 Y CB -1.002 37.231 38.460 -0.379 0.000 0.980 334 Y HN 0.264 nan 8.280 nan 0.000 0.499 335 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 -0.448 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 0.345 120.292 120.300 -0.588 0.000 2.224 336 Y HA -0.132 4.418 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 1.235 58.856 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 -0.819 121.373 122.820 -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 1.691 52.819 52.037 -1.514 0.000 0.620 337 A CB -1.114 16.707 19.000 -1.965 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 63.760 62.300 -0.509 0.000 1.065 338 V CB -1.149 30.326 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 0.394 115.824 115.700 -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 64.063 63.200 -0.553 0.000 0.962 340 S HN 1.468 nan 8.310 nan 0.000 0.512 341 S N 0.434 116.068 115.700 -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 -1.630 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 3.286 126.085 122.820 -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 0.113 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 -0.446 119.946 120.400 -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 0.608 121.829 121.223 -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 0.174 55.014 54.840 -0.000 0.000 1.211 344 L CB -1.879 40.180 42.059 -0.000 0.000 1.459 344 L HN 0.222 nan 8.230 nan 0.000 0.785 345 A N 3.996 126.816 122.820 -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 0.559 nan 8.150 nan 0.000 0.404 346 Q N 0.374 120.162 119.800 -0.019 0.000 2.337 346 Q HA 0.185 4.526 4.340 0.000 0.000 0.270 346 Q C 0.067 176.023 176.000 -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 2.556 122.300 119.800 -0.094 0.000 2.511 347 Q HA 0.179 4.519 4.340 0.000 0.000 0.236 347 Q C -0.399 175.268 176.000 -0.555 0.000 0.893 347 Q CA 0.784 56.392 55.803 -0.325 0.000 0.947 347 Q CB 0.705 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 0.324 120.263 119.950 -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 -1.057 118.339 119.300 0.159 0.000 3.285 349 C HA 0.863 5.323 4.460 0.000 0.000 0.320 349 C C -0.461 174.561 174.990 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 1.614 121.541 119.914 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 2.087 nan 8.190 nan 0.000 0.628 351 G N 1.508 110.307 108.800 -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 -0.133 174.751 174.900 -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 0.135 120.515 120.400 -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 1.873 120.496 118.700 -0.128 0.000 2.431 353 N HA 0.431 5.171 4.740 0.000 0.000 0.289 353 N C -0.547 174.857 175.510 -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 0.293 32.765 32.500 -0.046 0.000 1.202 354 K HN 0.581 nan 8.250 nan 0.000 0.460 355 Y N 1.490 121.789 120.300 -0.001 0.000 2.411 355 Y HA -0.046 4.504 4.550 0.000 0.000 0.333 355 Y C 1.971 177.869 175.900 -0.002 0.000 1.186 355 Y CA 0.288 58.386 58.100 -0.003 0.000 1.381 355 Y CB 1.591 40.050 38.460 -0.002 0.000 1.273 355 Y HN 0.650 nan 8.280 nan 0.000 0.546 356 T N 2.188 116.858 114.554 0.193 0.000 3.009 356 T HA 0.098 4.448 4.350 0.000 0.000 0.258 356 T C -0.905 173.832 174.700 0.061 0.000 1.063 356 T CA -0.156 62.001 62.100 0.095 0.000 1.139 356 T CB -0.609 68.299 68.868 0.067 0.000 0.890 356 T HN 0.520 nan 8.240 nan 0.000 0.471 366 T N 0.625 115.214 114.554 0.058 0.000 3.087 366 T HA 0.278 4.628 4.350 0.000 0.000 0.237 366 T C 1.138 175.892 174.700 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 2.278 121.040 118.700 0.104 0.000 2.421 367 N HA 0.277 5.017 4.740 0.000 0.000 0.201 367 N C 0.127 175.859 175.510 0.369 0.000 1.198 367 N CA 0.076 53.226 53.050 0.166 0.000 0.838 367 N CB 0.036 38.580 38.487 0.094 0.000 1.011 367 N HN 0.531 nan 8.380 nan 0.000 0.463 368 A N 2.353 125.329 122.820 0.260 0.000 2.488 368 A HA 0.236 4.556 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 -0.871 51.280 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 -0.910 0.000 1.223 369 P CA -1.078 61.373 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 -0.013 62.551 63.100 -0.894 0.000 0.777 370 P CB 0.220 31.138 31.700 -1.303 0.000 0.875 371 Q N 1.019 120.671 119.800 -0.246 0.000 1.998 371 Q HA -0.170 4.170 4.340 0.000 0.000 0.209 371 Q C 1.021 177.030 176.000 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 -0.205 108.655 108.800 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 0.116 175.273 174.900 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 -1.012 175.638 176.300 0.583 0.000 1.076 373 R CA -0.224 56.125 56.100 0.414 0.000 1.093 373 R CB 0.733 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 0.331 0.000 0.871 374 D CB 1.566 42.471 40.800 0.175 0.000 1.167 374 D HN -0.190 nan 8.370 nan 0.000 0.447 375 V N 3.321 123.148 119.914 -0.146 0.000 2.332 375 V HA -0.241 3.879 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 63.351 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 64.193 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 1.626 58.030 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 0.912 122.284 121.300 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 0.265 57.756 57.345 0.243 0.000 1.298 378 W CB -0.494 29.155 29.460 0.316 0.000 1.127 378 W HN 0.027 nan 8.180 nan 0.000 0.528 379 L N -0.099 121.321 121.223 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 -1.241 107.683 108.800 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 0.519 45.713 45.100 0.157 0.000 0.771 380 G HN 0.514 nan 8.290 nan 0.000 0.545 381 W N 0.366 121.713 121.300 0.078 0.000 2.363 381 W HA 0.055 4.715 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 0.975 58.369 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 1.476 121.586 119.950 0.267 0.000 2.206 382 F HA -0.113 4.414 4.527 0.000 0.000 0.298 382 F C 2.323 178.105 175.800 -0.031 0.000 1.090 382 F CA 1.873 59.939 58.000 0.111 0.000 1.323 382 F CB -0.524 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 1.737 178.226 176.600 -0.185 0.000 1.003 383 E CA 1.597 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 -0.112 4.528 4.640 0.000 0.000 0.227 384 D C 0.709 176.798 176.300 -0.351 0.000 0.995 384 D CA 0.665 54.530 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 -0.350 175.373 176.000 -0.461 0.000 0.857 385 Q CA -0.248 55.233 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 0.064 nan 8.270 nan 0.000 0.473 386 N N 1.507 119.993 118.700 -0.357 0.000 2.725 386 N HA -0.248 4.492 4.740 0.000 0.000 0.249 386 N C -0.800 174.499 175.510 -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 -2.122 118.024 120.500 -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 56.861 56.100 -0.736 0.000 0.761 387 R CB -1.553 28.635 30.300 -0.186 0.000 1.181 387 R HN 0.470 nan 8.270 nan 0.000 0.472 388 K N 0.639 120.641 120.400 -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 -0.019 0.000 0.931 388 K CA -1.959 54.227 56.287 -0.169 0.000 0.793 388 K CB 2.858 35.309 32.500 -0.082 0.000 1.211 388 K HN -0.201 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 63.337 63.100 0.375 0.000 0.763 389 P CB 0.082 31.984 31.700 0.337 0.000 0.816 390 T N 2.202 116.857 114.554 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 -0.998 61.165 62.100 0.105 0.000 1.061 390 T CB -0.769 68.219 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 1.277 178.611 177.300 0.056 0.000 1.150 391 P CA 1.097 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 4.510 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 1.462 55.513 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 -1.314 118.061 119.600 -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 0.817 55.695 55.300 -0.704 0.000 1.126 393 M CB -0.342 31.616 32.600 -1.070 0.000 1.392 393 M HN -0.137 nan 8.290 nan 0.000 0.440 394 M N 1.395 120.962 119.600 -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 1.892 57.215 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 -1.511 118.314 119.800 0.042 0.000 2.230 395 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 395 Q C 1.844 177.872 176.000 0.048 0.000 0.963 395 Q CA 1.570 57.403 55.803 0.049 0.000 0.866 395 Q CB -0.478 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 -0.387 119.882 120.300 -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 1.674 59.753 58.100 -0.036 0.000 1.147 396 Y CB -0.451 38.042 38.460 0.056 0.000 0.987 396 Y HN 0.166 nan 8.280 nan 0.000 0.509 397 A N 0.276 123.052 122.820 -0.073 0.000 1.933 397 A HA -0.201 4.119 4.320 0.000 0.000 0.218 397 A C 2.256 179.697 177.584 -0.240 0.000 1.175 397 A CA 1.867 53.693 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 0.531 nan 8.150 nan 0.000 0.444 398 K N -0.404 119.941 120.400 -0.092 0.000 1.973 398 K HA -0.156 4.164 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 1.482 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 -0.191 4.149 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 29.805 30.300 -0.192 0.000 0.869 399 R HN 0.313 nan 8.270 nan 0.000 0.452 400 A N 0.501 123.154 122.820 -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 18.520 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 1.122 56.408 55.300 -0.023 0.000 1.162 402 M CB -0.019 32.568 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 59.147 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 0.889 122.096 121.223 -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 0.908 120.699 119.800 -0.015 0.000 2.372 405 Q HA 0.475 4.815 4.340 0.000 0.000 0.273 405 Q C -0.139 175.855 176.000 -0.010 0.000 1.078 405 Q CA -0.139 55.656 55.803 -0.012 0.000 0.806 405 Q CB 2.205 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 2.651 111.447 108.800 -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 45.790 45.100 -0.006 0.000 1.317 406 G HN 0.414 nan 8.290 nan 0.000 0.478 407 L N -0.607 120.616 121.223 0.001 0.000 2.307 407 L HA 0.786 5.126 4.340 0.000 0.000 0.282 407 L C 0.820 177.696 176.870 0.011 0.000 1.051 407 L CA -1.362 53.481 54.840 0.007 0.000 0.804 407 L CB 0.726 42.792 42.059 0.011 0.000 1.197 407 L HN 0.298 nan 8.230 nan 0.000 0.431 408 R N 1.106 121.615 120.500 0.015 0.000 2.637 408 R HA 0.279 4.619 4.340 0.000 0.000 0.269 408 R C -0.266 176.050 176.300 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 30.745 30.300 0.017 0.000 1.091 408 R HN 0.669 nan 8.270 nan 0.000 0.540 409 E N 2.189 122.403 120.200 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 -0.309 176.343 176.600 0.087 0.000 1.233 410 K CA 1.259 57.587 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 -2.279 112.327 114.554 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 -0.358 61.798 62.100 0.094 0.000 0.995 411 T CB 1.233 70.139 68.868 0.064 0.000 1.077 411 T HN 0.111 nan 8.240 nan 0.000 0.531 412 I N -0.785 119.848 120.570 0.105 0.000 2.546 412 I HA 0.251 4.421 4.170 0.000 0.000 0.255 412 I C 2.295 178.480 176.117 0.115 0.000 1.163 412 I CA 1.138 62.497 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 1.003 109.843 108.800 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 -0.120 4.200 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 1.141 57.466 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 0.860 121.168 120.300 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 2.053 60.157 58.100 0.007 0.000 1.148 415 Y CB -0.336 38.169 38.460 0.075 0.000 0.981 415 Y HN 0.110 nan 8.280 nan 0.000 0.507 416 A N 0.153 123.109 122.820 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 1.653 53.837 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 1.577 59.681 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 0.438 nan 8.310 nan 0.000 0.484 419 E N -0.171 119.761 120.200 -0.446 0.000 2.107 419 E HA 0.026 4.376 4.350 0.000 0.000 0.191 419 E C 1.049 177.307 176.600 -0.571 0.000 0.982 419 E CA 1.333 57.318 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 0.699 nan 8.360 nan 0.000 0.459 420 F N -1.010 118.889 119.950 -0.085 0.000 2.682 420 F HA 0.275 4.802 4.527 0.000 0.000 0.308 420 F C 0.218 175.996 175.800 -0.036 0.000 1.093 420 F CA -0.415 57.561 58.000 -0.040 0.000 1.244 420 F CB 0.988 39.975 39.000 -0.022 0.000 1.052 420 F HN -0.113 nan 8.300 nan 0.000 0.573 421 D N 1.003 121.455 120.400 0.086 0.000 2.468 421 D HA 0.147 4.787 4.640 0.000 0.000 0.272 421 D C -0.265 176.038 176.300 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