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 2bcc_1_A DATA FIRST_RESID 4 DATA SEQUENCE YAQALQSVPE TQVSQLDNGV RVASEQSSQP TCTVGVWIDA GSRYESEKNN DATA SEQUENCE GAGYFLEHLA FKGTKNRPQN ALEKEVESMG AHLNAYSSRE HTAYYIKALS DATA SEQUENCE KDVPKAVELL ADIVQNCSLE DSQIEKERDV IVRELQENDT SMREVVFNYL DATA SEQUENCE HATAFQGTGL AQSVEGPSEN IRKLSRADLT EYLSTHYTAP RMVLAAAGGV DATA SEQUENCE EHQQLLELAQ KHFGGVPFTY DDDAVPTLSK CRFTGSQIRH REDGLPLAHV DATA SEQUENCE AIAVEGPGWA HPDLVALQVA NAIIGHYDRT YGGGLHSSSP LASIAVTNKL DATA SEQUENCE CQSFQTFSIC YSETGLFGFY FVCDRMSIDD MMFVLQGQWM RLCTSISESE DATA SEQUENCE VLRGKNFLRN ALVSHLDGTT PVCEDIGREL LTYGRRIPLE EWEERLAEVD DATA SEQUENCE ARMVREVCSK YIYDQCPAVA GPGPIEQLPD YNRIRSGMFW LR 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.903 175.900 0.005 0.000 1.272 4 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 4 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 5 A N 1.836 124.409 122.820 -0.411 0.000 2.009 5 A HA -0.286 4.034 4.320 -0.000 0.000 0.222 5 A C 1.793 179.184 177.584 -0.321 0.000 1.175 5 A CA 2.582 54.321 52.037 -0.498 0.000 0.651 5 A CB -0.840 18.094 19.000 -0.111 0.000 0.815 5 A HN 0.791 nan 8.150 nan 0.000 0.459 6 Q N -0.899 118.795 119.800 -0.176 0.000 2.046 6 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 6 Q C 2.498 178.419 176.000 -0.131 0.000 0.975 6 Q CA 1.249 56.986 55.803 -0.110 0.000 0.836 6 Q CB -0.458 28.252 28.738 -0.047 0.000 0.896 6 Q HN 0.681 nan 8.270 nan 0.000 0.428 7 A N 1.249 123.987 122.820 -0.136 0.000 1.997 7 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 7 A C 2.088 179.584 177.584 -0.146 0.000 1.172 7 A CA 1.378 53.354 52.037 -0.102 0.000 0.645 7 A CB -0.744 18.231 19.000 -0.042 0.000 0.813 7 A HN 0.296 nan 8.150 nan 0.000 0.454 8 L N -1.468 119.595 121.223 -0.266 0.000 2.072 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 8 L C 2.902 179.686 176.870 -0.144 0.000 1.079 8 L CA 1.707 56.412 54.840 -0.225 0.000 0.752 8 L CB -0.469 41.389 42.059 -0.335 0.000 0.906 8 L HN 0.631 nan 8.230 nan 0.000 0.436 9 Q N -0.608 119.108 119.800 -0.139 0.000 2.119 9 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 9 Q C 2.162 178.118 176.000 -0.073 0.000 0.972 9 Q CA 1.650 57.395 55.803 -0.096 0.000 0.847 9 Q CB 0.011 28.697 28.738 -0.087 0.000 0.903 9 Q HN 0.271 nan 8.270 nan 0.000 0.433 10 S N -0.347 115.311 115.700 -0.070 0.000 2.603 10 S HA 0.047 4.517 4.470 -0.000 0.000 0.229 10 S C 0.203 174.775 174.600 -0.046 0.000 0.972 10 S CA -0.158 58.012 58.200 -0.050 0.000 0.935 10 S CB -0.007 63.168 63.200 -0.041 0.000 0.769 10 S HN 0.221 nan 8.310 nan 0.000 0.536 11 V N 4.730 124.611 119.914 -0.055 0.000 2.530 11 V HA 0.267 4.387 4.120 -0.000 0.000 0.282 11 V C -1.794 174.271 176.094 -0.047 0.000 1.048 11 V CA -1.926 60.346 62.300 -0.047 0.000 0.997 11 V CB 0.528 32.321 31.823 -0.050 0.000 0.987 11 V HN 0.368 nan 8.190 nan 0.000 0.477 12 P HA 0.036 nan 4.420 nan 0.000 0.264 12 P C -0.160 177.107 177.300 -0.054 0.000 1.183 12 P CA 0.020 63.095 63.100 -0.042 0.000 0.763 12 P CB 0.785 32.464 31.700 -0.035 0.000 0.807 13 E N 1.694 121.861 120.200 -0.055 0.000 2.408 13 E HA 0.096 4.446 4.350 -0.000 0.000 0.259 13 E C -0.498 176.053 176.600 -0.082 0.000 1.110 13 E CA -0.258 56.102 56.400 -0.067 0.000 0.929 13 E CB 0.452 30.117 29.700 -0.058 0.000 0.971 13 E HN 0.326 nan 8.360 nan 0.000 0.438 14 T N 3.801 118.296 114.554 -0.097 0.000 2.728 14 T HA 0.148 4.498 4.350 -0.000 0.000 0.296 14 T C -0.546 174.071 174.700 -0.138 0.000 0.940 14 T CA -0.449 61.577 62.100 -0.123 0.000 1.013 14 T CB 1.061 69.855 68.868 -0.122 0.000 0.912 14 T HN 0.379 nan 8.240 nan 0.000 0.484 15 Q N 2.191 121.861 119.800 -0.216 0.000 2.261 15 Q HA 0.593 4.932 4.340 -0.000 0.000 0.252 15 Q C -0.622 175.200 176.000 -0.296 0.000 0.915 15 Q CA -0.174 55.470 55.803 -0.265 0.000 0.915 15 Q CB 1.083 29.557 28.738 -0.439 0.000 1.204 15 Q HN 0.489 nan 8.270 nan 0.000 0.421 16 V N 1.079 120.972 119.914 -0.035 0.000 3.078 16 V HA 0.878 4.998 4.120 -0.000 0.000 0.311 16 V C -1.200 175.005 176.094 0.184 0.000 1.138 16 V CA -0.804 61.529 62.300 0.055 0.000 1.007 16 V CB 2.441 34.265 31.823 0.003 0.000 1.045 16 V HN 0.863 nan 8.190 nan 0.000 0.432 17 S N 0.515 116.312 115.700 0.161 0.000 2.582 17 S HA 0.647 5.117 4.470 -0.000 0.000 0.296 17 S C -0.784 173.859 174.600 0.071 0.000 1.118 17 S CA -0.049 58.212 58.200 0.103 0.000 0.947 17 S CB 0.880 64.127 63.200 0.079 0.000 1.131 17 S HN 1.519 nan 8.310 nan 0.000 0.453 18 Q N 2.884 122.709 119.800 0.041 0.000 2.306 18 Q HA 0.770 5.110 4.340 -0.000 0.000 0.241 18 Q C -0.160 175.855 176.000 0.024 0.000 0.948 18 Q CA -0.573 55.248 55.803 0.029 0.000 0.886 18 Q CB 0.419 29.168 28.738 0.017 0.000 1.227 18 Q HN 0.836 nan 8.270 nan 0.000 0.457 19 L N 0.643 121.880 121.223 0.023 0.000 2.387 19 L HA 0.319 4.659 4.340 -0.000 0.000 0.266 19 L C 0.378 177.254 176.870 0.011 0.000 1.059 19 L CA -0.946 53.907 54.840 0.022 0.000 0.801 19 L CB 1.351 43.432 42.059 0.037 0.000 1.223 19 L HN 0.845 nan 8.230 nan 0.000 0.456 20 D N 0.169 120.573 120.400 0.007 0.000 2.371 20 D HA -0.093 4.547 4.640 -0.000 0.000 0.234 20 D C 0.972 177.271 176.300 -0.001 0.000 1.049 20 D CA 0.459 54.458 54.000 -0.002 0.000 0.907 20 D CB 0.147 40.941 40.800 -0.011 0.000 0.891 20 D HN 0.446 nan 8.370 nan 0.000 0.531 21 N N 0.490 119.193 118.700 0.006 0.000 2.240 21 N HA -0.064 4.676 4.740 -0.000 0.000 0.187 21 N C 1.514 177.021 175.510 -0.006 0.000 1.042 21 N CA 1.949 55.002 53.050 0.005 0.000 0.861 21 N CB 0.689 39.183 38.487 0.011 0.000 1.026 21 N HN 0.269 nan 8.380 nan 0.000 0.441 22 G N -0.574 108.218 108.800 -0.013 0.000 3.465 22 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 22 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 22 G C -0.485 174.394 174.900 -0.035 0.000 0.984 22 G CA 0.007 45.095 45.100 -0.020 0.000 0.864 22 G HN 0.214 nan 8.290 nan 0.000 0.485 23 V N 3.489 123.369 119.914 -0.056 0.000 2.493 23 V HA 0.259 4.379 4.120 -0.000 0.000 0.292 23 V C 0.730 176.818 176.094 -0.010 0.000 1.016 23 V CA 0.353 62.608 62.300 -0.074 0.000 1.097 23 V CB 0.427 32.162 31.823 -0.146 0.000 0.947 23 V HN 0.339 nan 8.190 nan 0.000 0.479 24 R N 4.173 124.671 120.500 -0.003 0.000 2.297 24 R HA 0.583 4.923 4.340 -0.000 0.000 0.308 24 R C -1.073 175.265 176.300 0.063 0.000 1.029 24 R CA -0.625 55.491 56.100 0.027 0.000 0.929 24 R CB 1.497 31.802 30.300 0.007 0.000 1.046 24 R HN 0.475 nan 8.270 nan 0.000 0.461 25 V N 2.496 122.474 119.914 0.108 0.000 2.378 25 V HA 0.605 4.725 4.120 -0.000 0.000 0.288 25 V C -0.142 176.059 176.094 0.179 0.000 1.016 25 V CA -0.604 61.795 62.300 0.166 0.000 0.840 25 V CB 1.319 33.270 31.823 0.213 0.000 0.994 25 V HN 0.954 nan 8.190 nan 0.000 0.431 26 A N 4.164 127.027 122.820 0.071 0.000 2.423 26 A HA 1.062 5.382 4.320 -0.000 0.000 0.304 26 A C -0.300 177.210 177.584 -0.123 0.000 1.104 26 A CA -0.306 51.688 52.037 -0.071 0.000 0.757 26 A CB 2.167 21.118 19.000 -0.081 0.000 1.313 26 A HN 1.329 nan 8.150 nan 0.000 0.423 27 S N -0.238 115.309 115.700 -0.255 0.000 2.586 27 S HA 0.542 5.012 4.470 -0.000 0.000 0.277 27 S C -1.290 173.198 174.600 -0.187 0.000 1.131 27 S CA -0.683 57.409 58.200 -0.179 0.000 0.848 27 S CB 1.182 64.302 63.200 -0.133 0.000 1.091 27 S HN 1.013 nan 8.310 nan 0.000 0.453 28 E N 0.882 121.018 120.200 -0.108 0.000 2.199 28 E HA 0.411 4.761 4.350 -0.000 0.000 0.265 28 E C -0.869 175.700 176.600 -0.052 0.000 0.882 28 E CA -0.487 55.861 56.400 -0.087 0.000 0.759 28 E CB 1.660 31.316 29.700 -0.075 0.000 1.148 28 E HN 0.670 nan 8.360 nan 0.000 0.412 29 Q N 2.603 122.377 119.800 -0.043 0.000 2.214 29 Q HA 0.478 4.817 4.340 -0.000 0.000 0.251 29 Q C -1.023 174.967 176.000 -0.016 0.000 0.936 29 Q CA -0.332 55.460 55.803 -0.020 0.000 0.894 29 Q CB 1.331 30.063 28.738 -0.009 0.000 1.252 29 Q HN 0.668 nan 8.270 nan 0.000 0.448 30 S N 0.309 116.004 115.700 -0.008 0.000 2.752 30 S HA 0.270 4.740 4.470 -0.000 0.000 0.284 30 S C 0.166 174.765 174.600 -0.002 0.000 1.189 30 S CA -0.157 58.039 58.200 -0.006 0.000 0.835 30 S CB 1.015 64.211 63.200 -0.007 0.000 1.192 30 S HN 0.594 nan 8.310 nan 0.000 0.506 31 S N -0.035 115.664 115.700 -0.001 0.000 2.362 31 S HA 0.053 4.523 4.470 -0.000 0.000 0.221 31 S C 0.475 175.076 174.600 0.001 0.000 1.032 31 S CA 0.794 58.994 58.200 0.001 0.000 0.973 31 S CB -1.022 62.179 63.200 0.001 0.000 0.849 31 S HN 0.701 nan 8.310 nan 0.000 0.465 32 Q N 2.372 122.172 119.800 0.000 0.000 3.383 32 Q HA -0.080 4.260 4.340 -0.000 0.000 0.396 32 Q C -1.499 174.502 176.000 0.000 0.000 1.054 32 Q CA 0.093 55.896 55.803 -0.000 0.000 1.234 32 Q CB 0.207 28.944 28.738 -0.001 0.000 1.085 32 Q HN 0.444 nan 8.270 nan 0.000 0.473 33 P HA -0.205 nan 4.420 nan 0.000 0.211 33 P C 0.497 177.796 177.300 -0.002 0.000 1.179 33 P CA 1.518 64.618 63.100 -0.001 0.000 0.910 33 P CB -0.277 31.422 31.700 -0.002 0.000 0.785 34 T N -0.964 113.586 114.554 -0.007 0.000 2.640 34 T HA 0.301 4.651 4.350 -0.000 0.000 0.316 34 T C 0.838 175.535 174.700 -0.004 0.000 1.036 34 T CA -0.024 62.069 62.100 -0.012 0.000 1.009 34 T CB -0.356 68.498 68.868 -0.023 0.000 1.017 34 T HN 0.725 nan 8.240 nan 0.000 0.530 35 C N -1.699 117.599 119.300 -0.003 0.000 3.209 35 C HA 0.813 5.273 4.460 -0.000 0.000 0.353 35 C C -0.740 174.265 174.990 0.025 0.000 1.436 35 C CA -0.388 58.637 59.018 0.011 0.000 1.186 35 C CB 0.959 28.710 27.740 0.018 0.000 1.550 35 C HN 1.462 nan 8.230 nan 0.000 0.435 36 T N -0.659 113.924 114.554 0.048 0.000 2.916 36 T HA 0.821 5.171 4.350 -0.000 0.000 0.305 36 T C -0.716 174.055 174.700 0.118 0.000 1.119 36 T CA 0.040 62.193 62.100 0.089 0.000 1.008 36 T CB 0.941 69.860 68.868 0.084 0.000 1.129 36 T HN 2.587 nan 8.240 nan 0.000 0.480 37 V N -1.538 118.475 119.914 0.164 0.000 3.049 37 V HA 1.071 5.191 4.120 -0.000 0.000 0.309 37 V C -0.187 176.059 176.094 0.253 0.000 1.148 37 V CA -0.137 62.276 62.300 0.188 0.000 0.990 37 V CB 1.396 33.296 31.823 0.128 0.000 1.039 37 V HN 1.706 nan 8.190 nan 0.000 0.430 38 G N 0.340 109.327 108.800 0.311 0.000 2.523 38 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 38 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 38 G C -1.905 173.162 174.900 0.278 0.000 1.450 38 G CA -0.067 45.188 45.100 0.259 0.000 0.790 38 G HN 1.685 nan 8.290 nan 0.000 0.496 39 V N 0.290 120.265 119.914 0.101 0.000 2.384 39 V HA 0.744 4.864 4.120 -0.000 0.000 0.287 39 V C -1.474 174.531 176.094 -0.148 0.000 1.020 39 V CA -0.869 61.512 62.300 0.136 0.000 0.850 39 V CB 0.951 32.892 31.823 0.198 0.000 0.987 39 V HN 0.611 nan 8.190 nan 0.000 0.436 40 W N 7.569 128.841 121.300 -0.046 0.000 2.322 40 W HA 0.576 5.236 4.660 -0.000 0.000 0.321 40 W C -0.119 176.240 176.519 -0.266 0.000 0.991 40 W CA -1.047 56.198 57.345 -0.166 0.000 1.448 40 W CB 0.632 29.995 29.460 -0.162 0.000 1.239 40 W HN 0.295 nan 8.180 nan 0.000 0.399 41 I N 1.674 122.120 120.570 -0.206 0.000 2.720 41 I HA 0.008 4.178 4.170 -0.000 0.000 0.287 41 I C 0.721 176.643 176.117 -0.324 0.000 1.090 41 I CA -0.450 60.654 61.300 -0.327 0.000 1.384 41 I CB 0.717 38.350 38.000 -0.611 0.000 1.420 41 I HN 0.407 nan 8.210 nan 0.000 0.575 42 D N 3.527 123.740 120.400 -0.312 0.000 3.134 42 D HA 0.469 5.109 4.640 -0.000 0.000 0.248 42 D C -0.171 175.817 176.300 -0.520 0.000 1.273 42 D CA -0.100 53.741 54.000 -0.265 0.000 0.904 42 D CB 0.038 40.754 40.800 -0.141 0.000 1.089 42 D HN 0.680 nan 8.370 nan 0.000 0.478 43 A N 0.060 122.579 122.820 -0.502 0.000 2.386 43 A HA 0.977 5.297 4.320 -0.000 0.000 0.308 43 A C 0.347 177.791 177.584 -0.234 0.000 1.128 43 A CA -0.200 51.437 52.037 -0.666 0.000 0.789 43 A CB 1.835 20.531 19.000 -0.507 0.000 1.325 43 A HN 0.407 nan 8.150 nan 0.000 0.437 44 G N -1.427 107.346 108.800 -0.045 0.000 2.342 44 G HA2 0.483 4.443 3.960 -0.000 0.000 0.297 44 G HA3 0.483 4.443 3.960 -0.000 0.000 0.297 44 G C 0.481 175.519 174.900 0.229 0.000 1.313 44 G CA 0.537 45.759 45.100 0.203 0.000 0.830 44 G HN 1.542 nan 8.290 nan 0.000 0.506 45 S N -0.737 115.054 115.700 0.151 0.000 2.489 45 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 45 S C 1.902 176.565 174.600 0.105 0.000 0.995 45 S CA 1.184 59.432 58.200 0.081 0.000 0.934 45 S CB -0.019 63.190 63.200 0.014 0.000 0.771 45 S HN 0.629 nan 8.310 nan 0.000 0.522 46 R N -0.052 120.536 120.500 0.147 0.000 2.237 46 R HA 0.011 4.351 4.340 -0.000 0.000 0.219 46 R C 0.675 176.958 176.300 -0.028 0.000 1.080 46 R CA 0.938 57.045 56.100 0.013 0.000 0.995 46 R CB -0.183 30.073 30.300 -0.073 0.000 0.875 46 R HN 0.533 nan 8.270 nan 0.000 0.462 47 Y N 0.419 120.740 120.300 0.035 0.000 2.457 47 Y HA 0.228 4.778 4.550 -0.000 0.000 0.263 47 Y C 0.029 175.995 175.900 0.109 0.000 1.164 47 Y CA -0.281 57.862 58.100 0.070 0.000 1.274 47 Y CB 0.283 38.727 38.460 -0.027 0.000 1.097 47 Y HN 0.022 nan 8.280 nan 0.000 0.523 48 E N -0.561 119.759 120.200 0.201 0.000 2.312 48 E HA 0.382 4.732 4.350 -0.000 0.000 0.259 48 E C -0.033 176.639 176.600 0.120 0.000 1.122 48 E CA -0.365 56.130 56.400 0.158 0.000 0.922 48 E CB 1.100 30.841 29.700 0.068 0.000 1.109 48 E HN -0.019 nan 8.360 nan 0.000 0.442 49 S N 0.235 116.001 115.700 0.111 0.000 2.623 49 S HA 0.026 4.496 4.470 -0.000 0.000 0.287 49 S C 1.084 175.719 174.600 0.059 0.000 1.123 49 S CA -0.734 57.516 58.200 0.083 0.000 1.016 49 S CB 0.771 64.023 63.200 0.087 0.000 1.233 49 S HN 0.709 nan 8.310 nan 0.000 0.512 50 E N 0.272 120.502 120.200 0.050 0.000 2.170 50 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 50 E C 0.985 177.610 176.600 0.041 0.000 0.981 50 E CA 0.812 57.237 56.400 0.040 0.000 0.830 50 E CB 0.044 29.765 29.700 0.035 0.000 0.775 50 E HN 0.365 nan 8.360 nan 0.000 0.470 51 K N -0.174 120.253 120.400 0.045 0.000 2.360 51 K HA 0.087 4.407 4.320 -0.000 0.000 0.196 51 K C 1.636 178.265 176.600 0.049 0.000 1.049 51 K CA 0.036 56.349 56.287 0.044 0.000 1.049 51 K CB 0.277 32.801 32.500 0.039 0.000 0.881 51 K HN -0.016 nan 8.250 nan 0.000 0.542 52 N N 1.971 120.706 118.700 0.060 0.000 2.392 52 N HA -0.081 4.659 4.740 -0.000 0.000 0.177 52 N C -0.218 175.316 175.510 0.039 0.000 1.066 52 N CA 0.105 53.196 53.050 0.069 0.000 0.895 52 N CB 0.140 38.698 38.487 0.118 0.000 0.988 52 N HN 0.195 nan 8.380 nan 0.000 0.457 53 N N -0.285 118.438 118.700 0.037 0.000 2.417 53 N HA 0.037 4.777 4.740 -0.000 0.000 0.272 53 N C 0.741 176.262 175.510 0.018 0.000 1.304 53 N CA 0.897 53.959 53.050 0.020 0.000 0.906 53 N CB 0.118 38.621 38.487 0.026 0.000 1.135 53 N HN 0.390 nan 8.380 nan 0.000 0.483 54 G N 2.363 111.157 108.800 -0.011 0.000 2.796 54 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.198 54 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.198 54 G C 0.905 175.813 174.900 0.013 0.000 1.062 54 G CA 0.325 45.452 45.100 0.044 0.000 0.752 54 G HN 0.825 nan 8.290 nan 0.000 0.487 55 A N 0.907 123.661 122.820 -0.109 0.000 1.901 55 A HA -0.003 4.317 4.320 -0.000 0.000 0.227 55 A C 3.147 180.448 177.584 -0.472 0.000 1.551 55 A CA 3.961 55.822 52.037 -0.293 0.000 0.769 55 A CB -1.594 17.120 19.000 -0.476 0.000 0.845 55 A HN 2.039 nan 8.150 nan 0.000 0.481 56 G N -2.640 105.510 108.800 -1.083 0.000 2.626 56 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.224 56 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.224 56 G C 1.472 176.363 174.900 -0.014 0.000 1.095 56 G CA 1.898 46.652 45.100 -0.578 0.000 0.738 56 G HN 0.700 nan 8.290 nan 0.000 0.600 57 Y N -0.559 119.651 120.300 -0.150 0.000 2.266 57 Y HA 0.262 4.812 4.550 -0.000 0.000 0.294 57 Y C 2.247 178.100 175.900 -0.078 0.000 1.127 57 Y CA 0.157 58.176 58.100 -0.135 0.000 1.140 57 Y CB -0.537 37.843 38.460 -0.133 0.000 1.071 57 Y HN 0.114 nan 8.280 nan 0.000 0.525 58 F N 0.391 120.289 119.950 -0.085 0.000 2.192 58 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 58 F C 2.074 177.812 175.800 -0.102 0.000 1.079 58 F CA 1.353 59.297 58.000 -0.093 0.000 1.303 58 F CB -0.829 38.161 39.000 -0.016 0.000 1.024 58 F HN 0.227 nan 8.300 nan 0.000 0.494 59 L N 0.427 121.752 121.223 0.171 0.000 2.044 59 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 59 L C 2.375 179.273 176.870 0.046 0.000 1.075 59 L CA 2.039 56.945 54.840 0.109 0.000 0.747 59 L CB -1.212 40.948 42.059 0.169 0.000 0.903 59 L HN 0.224 nan 8.230 nan 0.000 0.435 60 E N -1.027 119.159 120.200 -0.023 0.000 2.114 60 E HA -0.311 4.039 4.350 -0.000 0.000 0.199 60 E C 1.695 178.170 176.600 -0.209 0.000 1.008 60 E CA 1.616 57.938 56.400 -0.130 0.000 0.810 60 E CB -0.150 29.362 29.700 -0.314 0.000 0.739 60 E HN 0.630 nan 8.360 nan 0.000 0.456 61 H N -0.834 118.108 119.070 -0.215 0.000 2.563 61 H HA 0.033 4.589 4.556 -0.000 0.000 0.272 61 H C 1.348 176.638 175.328 -0.064 0.000 1.005 61 H CA 0.669 56.607 56.048 -0.184 0.000 1.171 61 H CB 0.189 29.786 29.762 -0.275 0.000 1.351 61 H HN 0.246 nan 8.280 nan 0.000 0.602 62 L N -1.676 119.585 121.223 0.064 0.000 2.948 62 L HA 0.261 4.601 4.340 -0.000 0.000 0.259 62 L C 2.259 179.112 176.870 -0.028 0.000 1.136 62 L CA 0.421 55.289 54.840 0.047 0.000 0.959 62 L CB 0.202 42.298 42.059 0.062 0.000 1.370 62 L HN 0.031 nan 8.230 nan 0.000 0.552 63 A N 0.315 123.051 122.820 -0.141 0.000 2.076 63 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 63 A C 1.774 179.299 177.584 -0.098 0.000 1.160 63 A CA 1.731 53.602 52.037 -0.277 0.000 0.653 63 A CB -0.366 18.305 19.000 -0.548 0.000 0.801 63 A HN 0.344 nan 8.150 nan 0.000 0.455 64 F N -1.031 118.902 119.950 -0.028 0.000 2.559 64 F HA 0.219 4.746 4.527 -0.000 0.000 0.286 64 F C 1.230 177.012 175.800 -0.030 0.000 1.108 64 F CA 0.403 58.384 58.000 -0.032 0.000 1.436 64 F CB -0.382 38.616 39.000 -0.003 0.000 1.130 64 F HN -0.055 nan 8.300 nan 0.000 0.584 65 K N 1.153 121.653 120.400 0.166 0.000 2.795 65 K HA 0.310 4.630 4.320 -0.000 0.000 0.223 65 K C 0.580 177.208 176.600 0.047 0.000 0.965 65 K CA 0.501 56.839 56.287 0.085 0.000 1.092 65 K CB -1.072 31.464 32.500 0.061 0.000 0.900 65 K HN 0.313 nan 8.250 nan 0.000 0.483 66 G N -0.642 108.187 108.800 0.049 0.000 2.629 66 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 66 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 66 G C -0.269 174.631 174.900 -0.001 0.000 1.232 66 G CA -0.548 44.562 45.100 0.018 0.000 0.803 66 G HN 0.294 nan 8.290 nan 0.000 0.638 67 T N -1.680 112.869 114.554 -0.009 0.000 2.927 67 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 67 T C 1.411 176.101 174.700 -0.017 0.000 1.040 67 T CA 0.183 62.271 62.100 -0.020 0.000 1.010 67 T CB 1.942 70.797 68.868 -0.022 0.000 1.177 67 T HN 0.677 nan 8.240 nan 0.000 0.546 68 K N 0.425 120.813 120.400 -0.019 0.000 2.002 68 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 68 K C 2.292 178.885 176.600 -0.012 0.000 1.048 68 K CA 1.688 57.965 56.287 -0.016 0.000 0.930 68 K CB -0.447 32.043 32.500 -0.017 0.000 0.714 68 K HN 0.695 nan 8.250 nan 0.000 0.438 69 N N 1.044 119.738 118.700 -0.010 0.000 2.060 69 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 69 N C 0.015 175.521 175.510 -0.008 0.000 1.028 69 N CA 1.009 54.055 53.050 -0.007 0.000 0.861 69 N CB 0.197 38.681 38.487 -0.004 0.000 1.029 69 N HN 0.149 nan 8.380 nan 0.000 0.428 70 R N 0.262 120.756 120.500 -0.010 0.000 2.625 70 R HA 0.397 4.737 4.340 -0.000 0.000 0.286 70 R C -3.001 173.293 176.300 -0.010 0.000 1.406 70 R CA -1.691 54.403 56.100 -0.010 0.000 1.052 70 R CB 1.589 31.881 30.300 -0.012 0.000 1.203 70 R HN -0.031 nan 8.270 nan 0.000 0.502 71 P HA -0.215 nan 4.420 nan 0.000 0.272 71 P C 0.373 177.670 177.300 -0.006 0.000 1.225 71 P CA 0.064 63.160 63.100 -0.007 0.000 0.800 71 P CB 0.883 32.578 31.700 -0.007 0.000 0.894 72 Q N 1.769 121.568 119.800 -0.002 0.000 1.906 72 Q HA -0.370 3.970 4.340 -0.000 0.000 0.221 72 Q C 2.294 178.289 176.000 -0.008 0.000 1.021 72 Q CA 3.104 58.907 55.803 -0.000 0.000 0.880 72 Q CB -1.264 27.475 28.738 0.003 0.000 0.966 72 Q HN 0.592 nan 8.270 nan 0.000 0.418 73 N N -0.032 118.662 118.700 -0.009 0.000 2.161 73 N HA -0.354 4.386 4.740 -0.000 0.000 0.199 73 N C 1.929 177.430 175.510 -0.016 0.000 0.990 73 N CA 3.281 56.323 53.050 -0.013 0.000 0.902 73 N CB -1.625 36.855 38.487 -0.011 0.000 1.074 73 N HN 0.628 nan 8.380 nan 0.000 0.556 74 A N -0.222 122.590 122.820 -0.014 0.000 1.865 74 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 74 A C 2.514 180.085 177.584 -0.021 0.000 1.191 74 A CA 2.114 54.141 52.037 -0.016 0.000 0.623 74 A CB -0.728 18.264 19.000 -0.013 0.000 0.826 74 A HN 0.864 nan 8.150 nan 0.000 0.444 75 L N 0.104 121.314 121.223 -0.021 0.000 1.955 75 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 75 L C 2.264 179.107 176.870 -0.044 0.000 1.072 75 L CA 2.731 57.554 54.840 -0.029 0.000 0.755 75 L CB -1.074 40.974 42.059 -0.019 0.000 0.888 75 L HN 0.573 nan 8.230 nan 0.000 0.432 76 E N -0.396 119.778 120.200 -0.044 0.000 2.049 76 E HA -0.332 4.018 4.350 -0.000 0.000 0.198 76 E C 2.218 178.788 176.600 -0.050 0.000 1.007 76 E CA 1.885 58.249 56.400 -0.060 0.000 0.809 76 E CB -0.296 29.375 29.700 -0.049 0.000 0.749 76 E HN 0.478 nan 8.360 nan 0.000 0.450 77 K N 1.107 121.485 120.400 -0.036 0.000 2.020 77 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 77 K C 2.209 178.792 176.600 -0.030 0.000 1.050 77 K CA 1.903 58.172 56.287 -0.030 0.000 0.929 77 K CB -0.077 32.410 32.500 -0.022 0.000 0.714 77 K HN 0.059 nan 8.250 nan 0.000 0.443 78 E N -0.111 120.071 120.200 -0.030 0.000 2.153 78 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 78 E C 1.678 178.258 176.600 -0.033 0.000 0.988 78 E CA 1.225 57.608 56.400 -0.028 0.000 0.811 78 E CB 0.220 29.903 29.700 -0.028 0.000 0.746 78 E HN 0.210 nan 8.360 nan 0.000 0.466 79 V N 0.775 120.662 119.914 -0.046 0.000 2.300 79 V HA -0.152 3.968 4.120 -0.000 0.000 0.241 79 V C 2.098 178.168 176.094 -0.039 0.000 1.034 79 V CA 1.646 63.914 62.300 -0.052 0.000 1.021 79 V CB -0.585 31.184 31.823 -0.090 0.000 0.662 79 V HN 0.224 nan 8.190 nan 0.000 0.458 80 E N 1.305 121.476 120.200 -0.049 0.000 2.035 80 E HA -0.296 4.054 4.350 -0.000 0.000 0.204 80 E C 2.346 178.934 176.600 -0.019 0.000 1.025 80 E CA 2.301 58.676 56.400 -0.041 0.000 0.835 80 E CB -0.395 29.277 29.700 -0.045 0.000 0.764 80 E HN 0.705 nan 8.360 nan 0.000 0.457 81 S N 1.139 116.827 115.700 -0.019 0.000 2.428 81 S HA -0.244 4.226 4.470 -0.000 0.000 0.240 81 S C 1.935 176.532 174.600 -0.005 0.000 1.036 81 S CA 1.876 60.069 58.200 -0.012 0.000 1.009 81 S CB -0.651 62.540 63.200 -0.014 0.000 0.803 81 S HN 0.425 nan 8.310 nan 0.000 0.486 82 M N -0.794 118.804 119.600 -0.004 0.000 2.475 82 M HA 0.566 5.046 4.480 -0.000 0.000 0.261 82 M C 1.060 177.369 176.300 0.016 0.000 1.177 82 M CA 0.182 55.483 55.300 0.002 0.000 0.979 82 M CB -0.272 32.325 32.600 -0.006 0.000 1.482 82 M HN 0.235 nan 8.290 nan 0.000 0.484 83 G N 1.510 110.328 108.800 0.030 0.000 2.341 83 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.292 83 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.292 83 G C 0.041 175.009 174.900 0.113 0.000 1.021 83 G CA 0.388 45.529 45.100 0.068 0.000 0.905 83 G HN 0.982 nan 8.290 nan 0.000 0.508 84 A N -0.224 122.661 122.820 0.109 0.000 2.320 84 A HA 0.819 5.139 4.320 -0.000 0.000 0.334 84 A C -0.093 177.643 177.584 0.254 0.000 1.147 84 A CA -0.665 51.446 52.037 0.123 0.000 0.820 84 A CB 0.895 19.916 19.000 0.035 0.000 1.218 84 A HN 0.564 nan 8.150 nan 0.000 0.482 85 H N 0.903 119.953 119.070 -0.034 0.000 2.511 85 H HA 0.450 5.005 4.556 -0.000 0.000 0.328 85 H C -1.359 173.904 175.328 -0.107 0.000 1.044 85 H CA -0.725 55.286 56.048 -0.061 0.000 1.212 85 H CB 1.787 31.546 29.762 -0.004 0.000 1.428 85 H HN 0.435 nan 8.280 nan 0.000 0.483 86 L N 4.132 125.269 121.223 -0.144 0.000 2.295 86 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 86 L C -0.772 175.798 176.870 -0.500 0.000 1.018 86 L CA -0.262 54.372 54.840 -0.344 0.000 0.841 86 L CB 0.613 42.351 42.059 -0.536 0.000 1.218 86 L HN 0.617 nan 8.230 nan 0.000 0.424 87 N N 4.067 122.537 118.700 -0.383 0.000 2.629 87 N HA 0.972 5.711 4.740 -0.000 0.000 0.279 87 N C -1.354 173.931 175.510 -0.375 0.000 1.344 87 N CA 0.125 53.028 53.050 -0.246 0.000 0.789 87 N CB 2.287 40.630 38.487 -0.241 0.000 1.508 87 N HN 0.845 nan 8.380 nan 0.000 0.516 88 A N -0.326 122.411 122.820 -0.138 0.000 2.438 88 A HA 0.588 4.908 4.320 -0.000 0.000 0.301 88 A C -2.179 175.369 177.584 -0.060 0.000 1.101 88 A CA -0.360 51.511 52.037 -0.277 0.000 0.621 88 A CB 0.277 19.064 19.000 -0.355 0.000 1.350 88 A HN 1.055 nan 8.150 nan 0.000 0.496 89 Y N -1.999 118.143 120.300 -0.263 0.000 2.713 89 Y HA 0.779 5.329 4.550 -0.000 0.000 0.335 89 Y C -0.679 175.120 175.900 -0.169 0.000 1.222 89 Y CA -0.777 57.237 58.100 -0.143 0.000 1.061 89 Y CB 0.985 39.433 38.460 -0.020 0.000 1.314 89 Y HN 1.496 nan 8.280 nan 0.000 0.453 90 S N 0.760 116.632 115.700 0.286 0.000 2.775 90 S HA 0.623 5.092 4.470 -0.000 0.000 0.277 90 S C -0.570 174.146 174.600 0.195 0.000 1.156 90 S CA -0.089 58.232 58.200 0.202 0.000 1.081 90 S CB 0.732 64.010 63.200 0.130 0.000 1.054 90 S HN 1.290 nan 8.310 nan 0.000 0.482 91 S N 3.381 119.229 115.700 0.246 0.000 2.414 91 S HA 0.474 4.944 4.470 -0.000 0.000 0.267 91 S C 1.049 175.744 174.600 0.159 0.000 1.165 91 S CA -0.938 57.355 58.200 0.154 0.000 1.028 91 S CB 0.359 63.661 63.200 0.170 0.000 1.154 91 S HN 0.679 nan 8.310 nan 0.000 0.472 92 R N 0.298 120.921 120.500 0.205 0.000 2.140 92 R HA 0.267 4.606 4.340 -0.000 0.000 0.213 92 R C 1.043 177.526 176.300 0.305 0.000 1.059 92 R CA 0.854 57.077 56.100 0.205 0.000 1.000 92 R CB -0.005 30.405 30.300 0.184 0.000 0.910 92 R HN 0.664 nan 8.270 nan 0.000 0.455 93 E N -0.540 119.903 120.200 0.406 0.000 2.810 93 E HA 0.110 4.460 4.350 -0.000 0.000 0.214 93 E C -0.892 175.965 176.600 0.428 0.000 0.980 93 E CA -0.015 56.672 56.400 0.478 0.000 1.159 93 E CB 0.906 30.919 29.700 0.522 0.000 1.047 93 E HN 0.144 nan 8.360 nan 0.000 0.484 94 H N 0.164 119.364 119.070 0.215 0.000 3.179 94 H HA 0.256 4.812 4.556 -0.000 0.000 0.331 94 H C -1.346 174.074 175.328 0.154 0.000 1.013 94 H CA -0.030 56.123 56.048 0.176 0.000 1.430 94 H CB 1.589 31.498 29.762 0.245 0.000 1.895 94 H HN -0.101 nan 8.280 nan 0.000 0.468 95 T N 3.010 117.600 114.554 0.060 0.000 2.885 95 T HA 0.804 5.154 4.350 -0.000 0.000 0.285 95 T C -0.630 173.809 174.700 -0.436 0.000 1.019 95 T CA -0.425 61.583 62.100 -0.154 0.000 1.010 95 T CB 1.617 70.349 68.868 -0.227 0.000 1.022 95 T HN 0.678 nan 8.240 nan 0.000 0.466 96 A N 2.169 124.415 122.820 -0.957 0.000 2.520 96 A HA 0.763 5.082 4.320 -0.000 0.000 0.298 96 A C -2.168 174.666 177.584 -1.250 0.000 1.051 96 A CA -0.745 50.582 52.037 -1.183 0.000 0.690 96 A CB 1.199 19.211 19.000 -1.646 0.000 1.281 96 A HN 0.765 nan 8.150 nan 0.000 0.402 97 Y N 1.057 121.009 120.300 -0.581 0.000 2.338 97 Y HA 0.597 5.147 4.550 -0.000 0.000 0.333 97 Y C -0.538 175.252 175.900 -0.182 0.000 0.968 97 Y CA -0.450 57.477 58.100 -0.289 0.000 1.123 97 Y CB 1.800 40.200 38.460 -0.101 0.000 1.165 97 Y HN 0.745 nan 8.280 nan 0.000 0.452 98 Y N 1.111 121.403 120.300 -0.012 0.000 2.562 98 Y HA 0.892 5.442 4.550 -0.000 0.000 0.345 98 Y C -1.701 174.237 175.900 0.063 0.000 1.045 98 Y CA -1.954 56.143 58.100 -0.004 0.000 1.028 98 Y CB 1.373 39.791 38.460 -0.070 0.000 1.297 98 Y HN 0.422 nan 8.280 nan 0.000 0.463 99 I N 3.204 123.924 120.570 0.251 0.000 2.646 99 I HA 0.446 4.616 4.170 -0.000 0.000 0.299 99 I C -1.179 175.045 176.117 0.179 0.000 1.036 99 I CA -1.343 60.046 61.300 0.147 0.000 1.074 99 I CB 2.604 40.639 38.000 0.058 0.000 1.258 99 I HN 0.722 nan 8.210 nan 0.000 0.430 100 K N 4.733 125.205 120.400 0.120 0.000 2.483 100 K HA 0.858 5.178 4.320 -0.000 0.000 0.256 100 K C -1.127 175.463 176.600 -0.017 0.000 0.961 100 K CA -0.559 55.757 56.287 0.049 0.000 0.873 100 K CB 2.394 34.903 32.500 0.015 0.000 1.107 100 K HN 0.616 nan 8.250 nan 0.000 0.432 101 A N 2.591 125.410 122.820 -0.002 0.000 2.464 101 A HA 0.578 4.898 4.320 -0.000 0.000 0.268 101 A C -0.149 177.427 177.584 -0.013 0.000 1.244 101 A CA -0.858 51.173 52.037 -0.010 0.000 0.871 101 A CB 0.387 19.387 19.000 0.001 0.000 1.400 101 A HN 0.554 nan 8.150 nan 0.000 0.455 102 L N 1.293 122.511 121.223 -0.009 0.000 2.737 102 L HA 0.154 4.494 4.340 -0.000 0.000 0.236 102 L C 1.563 178.432 176.870 -0.001 0.000 1.219 102 L CA 1.237 56.073 54.840 -0.007 0.000 1.021 102 L CB -0.898 41.157 42.059 -0.006 0.000 1.291 102 L HN 1.176 nan 8.230 nan 0.000 0.470 103 S N -1.319 114.383 115.700 0.003 0.000 2.489 103 S HA -0.464 4.006 4.470 -0.000 0.000 0.243 103 S C 1.592 176.196 174.600 0.007 0.000 1.283 103 S CA 1.923 60.129 58.200 0.009 0.000 1.635 103 S CB -1.382 61.824 63.200 0.011 0.000 2.140 103 S HN 0.626 nan 8.310 nan 0.000 0.658 104 K N 1.834 122.235 120.400 0.003 0.000 2.589 104 K HA -0.006 4.314 4.320 -0.000 0.000 0.192 104 K C -0.055 176.544 176.600 -0.001 0.000 1.029 104 K CA 1.095 57.384 56.287 0.002 0.000 1.031 104 K CB -0.164 32.337 32.500 0.001 0.000 0.821 104 K HN 0.683 nan 8.250 nan 0.000 0.502 105 D N -0.156 120.243 120.400 -0.002 0.000 2.594 105 D HA -0.010 4.630 4.640 -0.000 0.000 0.256 105 D C 1.301 177.592 176.300 -0.017 0.000 1.393 105 D CA -0.021 53.972 54.000 -0.011 0.000 0.797 105 D CB 0.688 41.480 40.800 -0.013 0.000 1.110 105 D HN -0.092 nan 8.370 nan 0.000 0.495 106 V N 2.771 122.683 119.914 -0.004 0.000 2.236 106 V HA -0.248 3.872 4.120 -0.000 0.000 0.255 106 V C -0.093 175.981 176.094 -0.034 0.000 1.068 106 V CA 2.445 64.744 62.300 -0.001 0.000 1.044 106 V CB -1.554 30.280 31.823 0.018 0.000 0.653 106 V HN 0.257 nan 8.190 nan 0.000 0.448 107 P HA -0.225 nan 4.420 nan 0.000 0.214 107 P C 1.549 178.754 177.300 -0.159 0.000 1.163 107 P CA 2.020 65.081 63.100 -0.066 0.000 0.883 107 P CB -0.036 31.665 31.700 0.001 0.000 0.788 108 K N 0.502 120.843 120.400 -0.098 0.000 2.032 108 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 108 K C 2.255 178.770 176.600 -0.141 0.000 1.048 108 K CA 1.843 58.065 56.287 -0.109 0.000 0.927 108 K CB -1.285 31.182 32.500 -0.055 0.000 0.712 108 K HN 0.003 nan 8.250 nan 0.000 0.441 109 A N 0.179 122.939 122.820 -0.100 0.000 1.851 109 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 109 A C 2.334 179.836 177.584 -0.137 0.000 1.195 109 A CA 2.094 54.082 52.037 -0.082 0.000 0.622 109 A CB -1.101 17.882 19.000 -0.028 0.000 0.831 109 A HN 0.130 nan 8.150 nan 0.000 0.444 110 V N 0.386 120.196 119.914 -0.172 0.000 2.277 110 V HA -0.379 3.741 4.120 -0.000 0.000 0.253 110 V C 2.613 178.429 176.094 -0.463 0.000 1.067 110 V CA 2.703 64.845 62.300 -0.263 0.000 1.047 110 V CB -0.868 30.798 31.823 -0.261 0.000 0.649 110 V HN 0.820 nan 8.190 nan 0.000 0.447 111 E N -0.168 119.650 120.200 -0.638 0.000 2.051 111 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 111 E C 2.238 178.662 176.600 -0.293 0.000 0.991 111 E CA 1.591 57.588 56.400 -0.672 0.000 0.799 111 E CB -0.169 29.144 29.700 -0.645 0.000 0.748 111 E HN 0.602 nan 8.360 nan 0.000 0.449 112 L N 0.633 121.733 121.223 -0.204 0.000 1.989 112 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 112 L C 2.731 179.554 176.870 -0.079 0.000 1.071 112 L CA 1.118 55.893 54.840 -0.109 0.000 0.749 112 L CB -0.593 41.416 42.059 -0.083 0.000 0.890 112 L HN 0.257 nan 8.230 nan 0.000 0.431 113 L N -0.208 120.970 121.223 -0.075 0.000 1.978 113 L HA -0.294 4.046 4.340 -0.000 0.000 0.218 113 L C 2.937 179.826 176.870 0.033 0.000 1.075 113 L CA 1.559 56.404 54.840 0.009 0.000 0.767 113 L CB -0.917 41.175 42.059 0.055 0.000 0.890 113 L HN 0.296 nan 8.230 nan 0.000 0.434 114 A N -0.203 122.550 122.820 -0.112 0.000 1.917 114 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 114 A C 1.980 179.604 177.584 0.067 0.000 1.182 114 A CA 2.323 54.337 52.037 -0.039 0.000 0.633 114 A CB -0.808 17.843 19.000 -0.581 0.000 0.819 114 A HN 0.503 nan 8.150 nan 0.000 0.448 115 D N -0.647 119.740 120.400 -0.020 0.000 2.263 115 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 115 D C 1.577 177.867 176.300 -0.016 0.000 0.971 115 D CA 1.103 55.099 54.000 -0.007 0.000 0.867 115 D CB -0.150 40.636 40.800 -0.024 0.000 0.929 115 D HN 0.567 nan 8.370 nan 0.000 0.492 116 I N -0.438 120.115 120.570 -0.029 0.000 2.512 116 I HA -0.110 4.060 4.170 -0.000 0.000 0.247 116 I C 2.381 178.407 176.117 -0.152 0.000 1.094 116 I CA 0.505 61.744 61.300 -0.102 0.000 1.427 116 I CB -0.278 37.640 38.000 -0.137 0.000 1.149 116 I HN -0.053 nan 8.210 nan 0.000 0.438 117 V N -1.315 118.566 119.914 -0.056 0.000 2.867 117 V HA -0.213 3.907 4.120 -0.000 0.000 0.260 117 V C 1.773 177.856 176.094 -0.019 0.000 1.099 117 V CA 1.575 63.887 62.300 0.020 0.000 1.122 117 V CB -0.843 31.121 31.823 0.235 0.000 0.708 117 V HN 0.500 nan 8.190 nan 0.000 0.490 118 Q N -0.051 119.755 119.800 0.009 0.000 2.548 118 Q HA 0.272 4.612 4.340 -0.000 0.000 0.230 118 Q C 0.548 176.523 176.000 -0.040 0.000 0.899 118 Q CA 0.427 56.234 55.803 0.007 0.000 0.936 118 Q CB 0.383 29.177 28.738 0.092 0.000 1.114 118 Q HN 0.581 nan 8.270 nan 0.000 0.606 119 N N 0.555 119.232 118.700 -0.039 0.000 2.914 119 N HA 0.216 4.956 4.740 -0.000 0.000 0.304 119 N C -1.323 174.151 175.510 -0.060 0.000 1.727 119 N CA -0.031 52.992 53.050 -0.045 0.000 0.986 119 N CB 0.830 39.305 38.487 -0.021 0.000 1.297 119 N HN 0.133 nan 8.380 nan 0.000 0.490 120 C N 0.693 119.938 119.300 -0.091 0.000 2.632 120 C HA 0.254 4.714 4.460 -0.000 0.000 0.415 120 C C 2.440 177.395 174.990 -0.059 0.000 1.332 120 C CA -0.071 58.896 59.018 -0.084 0.000 1.874 120 C CB -0.040 27.628 27.740 -0.120 0.000 2.596 120 C HN 0.724 nan 8.230 nan 0.000 0.590 121 S N 2.942 118.618 115.700 -0.040 0.000 2.369 121 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 121 S C 1.189 175.768 174.600 -0.036 0.000 1.043 121 S CA 1.963 60.145 58.200 -0.030 0.000 1.074 121 S CB -0.638 nan 63.200 nan 0.000 0.962 121 S HN 0.986 nan 8.310 nan 0.000 0.433 122 L N -0.282 120.920 121.223 -0.036 0.000 3.717 122 L HA -0.143 4.197 4.340 -0.000 0.000 0.411 122 L C -0.053 176.796 176.870 -0.036 0.000 1.233 122 L CA -0.085 54.729 54.840 -0.044 0.000 0.917 122 L CB -2.055 39.966 42.059 -0.064 0.000 1.902 122 L HN 0.486 nan 8.230 nan 0.000 0.894 123 E N 1.179 121.367 120.200 -0.020 0.000 2.606 123 E HA -0.076 4.274 4.350 -0.000 0.000 0.248 123 E C 1.054 177.645 176.600 -0.015 0.000 1.005 123 E CA 0.610 57.001 56.400 -0.015 0.000 0.946 123 E CB 0.649 30.346 29.700 -0.006 0.000 0.928 123 E HN 0.272 nan 8.360 nan 0.000 0.494 124 D N 2.306 122.693 120.400 -0.022 0.000 2.322 124 D HA -0.196 4.444 4.640 -0.000 0.000 0.210 124 D C 1.307 177.603 176.300 -0.007 0.000 0.983 124 D CA 1.712 55.698 54.000 -0.024 0.000 0.902 124 D CB 0.242 41.027 40.800 -0.025 0.000 0.905 124 D HN 0.418 nan 8.370 nan 0.000 0.483 125 S N -1.400 114.301 115.700 0.001 0.000 2.421 125 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 125 S C 1.947 176.560 174.600 0.022 0.000 1.035 125 S CA 0.352 58.558 58.200 0.010 0.000 0.953 125 S CB -0.292 62.911 63.200 0.005 0.000 0.810 125 S HN 0.126 nan 8.310 nan 0.000 0.497 126 Q N 1.557 121.370 119.800 0.022 0.000 2.167 126 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 126 Q C 1.734 177.777 176.000 0.072 0.000 0.970 126 Q CA 1.312 57.136 55.803 0.035 0.000 0.855 126 Q CB -0.670 28.084 28.738 0.027 0.000 0.911 126 Q HN 0.705 nan 8.270 nan 0.000 0.438 127 I N 0.067 120.679 120.570 0.070 0.000 2.060 127 I HA -0.250 3.920 4.170 -0.000 0.000 0.233 127 I C 2.118 178.355 176.117 0.200 0.000 1.054 127 I CA 1.458 62.835 61.300 0.127 0.000 1.318 127 I CB -0.432 37.551 38.000 -0.028 0.000 1.054 127 I HN 0.226 nan 8.210 nan 0.000 0.395 128 E N 1.321 121.588 120.200 0.112 0.000 2.324 128 E HA -0.299 4.051 4.350 -0.000 0.000 0.205 128 E C 1.969 178.630 176.600 0.102 0.000 1.031 128 E CA 2.324 58.790 56.400 0.110 0.000 0.836 128 E CB -0.207 29.526 29.700 0.055 0.000 0.742 128 E HN 0.437 nan 8.360 nan 0.000 0.491 129 K N 0.337 120.787 120.400 0.084 0.000 2.128 129 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 129 K C 1.901 178.511 176.600 0.018 0.000 1.050 129 K CA 1.127 57.438 56.287 0.040 0.000 0.966 129 K CB -0.534 31.979 32.500 0.021 0.000 0.759 129 K HN 0.086 nan 8.250 nan 0.000 0.454 130 E N 0.268 120.498 120.200 0.051 0.000 2.268 130 E HA -0.118 4.231 4.350 -0.000 0.000 0.195 130 E C 2.049 178.517 176.600 -0.219 0.000 0.995 130 E CA 0.544 56.907 56.400 -0.062 0.000 0.836 130 E CB -0.064 29.677 29.700 0.068 0.000 0.763 130 E HN 0.539 nan 8.360 nan 0.000 0.491 131 R N 1.078 121.584 120.500 0.010 0.000 2.075 131 R HA -0.138 4.201 4.340 -0.000 0.000 0.230 131 R C 1.558 177.801 176.300 -0.095 0.000 1.140 131 R CA 1.750 57.837 56.100 -0.023 0.000 0.928 131 R CB -0.051 30.407 30.300 0.265 0.000 0.834 131 R HN 0.045 nan 8.270 nan 0.000 0.429 132 D N 0.012 120.397 120.400 -0.025 0.000 2.265 132 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 132 D C 1.871 178.131 176.300 -0.066 0.000 0.977 132 D CA 0.905 54.886 54.000 -0.031 0.000 0.871 132 D CB 0.133 40.927 40.800 -0.009 0.000 0.925 132 D HN 0.152 nan 8.370 nan 0.000 0.485 133 V N 1.273 121.120 119.914 -0.112 0.000 2.255 133 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 133 V C 2.587 178.593 176.094 -0.147 0.000 1.038 133 V CA 0.892 63.107 62.300 -0.140 0.000 1.008 133 V CB -0.293 31.407 31.823 -0.206 0.000 0.645 133 V HN 0.125 nan 8.190 nan 0.000 0.449 134 I N 0.156 120.601 120.570 -0.208 0.000 2.091 134 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 134 I C 2.428 178.522 176.117 -0.040 0.000 1.061 134 I CA 1.548 62.783 61.300 -0.107 0.000 1.317 134 I CB -0.683 37.203 38.000 -0.191 0.000 1.031 134 I HN 0.136 nan 8.210 nan 0.000 0.401 135 V N 0.978 120.852 119.914 -0.066 0.000 2.511 135 V HA -0.324 3.795 4.120 -0.000 0.000 0.257 135 V C 2.554 178.642 176.094 -0.010 0.000 1.088 135 V CA 2.185 64.472 62.300 -0.021 0.000 1.098 135 V CB -0.932 30.882 31.823 -0.015 0.000 0.674 135 V HN 0.422 nan 8.190 nan 0.000 0.470 136 R N 0.640 121.127 120.500 -0.021 0.000 2.048 136 R HA -0.042 4.298 4.340 -0.000 0.000 0.221 136 R C 2.318 178.617 176.300 -0.001 0.000 1.174 136 R CA 1.770 57.862 56.100 -0.013 0.000 0.971 136 R CB -0.829 29.456 30.300 -0.025 0.000 0.863 136 R HN 0.527 nan 8.270 nan 0.000 0.439 137 E N -0.094 120.104 120.200 -0.002 0.000 2.208 137 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 137 E C 1.588 178.219 176.600 0.051 0.000 1.014 137 E CA 1.519 57.937 56.400 0.030 0.000 0.819 137 E CB -0.129 29.601 29.700 0.050 0.000 0.735 137 E HN 0.252 nan 8.360 nan 0.000 0.469 138 L N 0.968 122.220 121.223 0.047 0.000 2.156 138 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 138 L C 2.398 179.274 176.870 0.011 0.000 1.095 138 L CA 1.813 56.672 54.840 0.031 0.000 0.770 138 L CB -0.450 41.627 42.059 0.029 0.000 0.914 138 L HN 0.176 nan 8.230 nan 0.000 0.439 139 Q N -0.723 119.084 119.800 0.011 0.000 2.291 139 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 139 Q C 1.949 177.954 176.000 0.008 0.000 0.970 139 Q CA 1.589 57.397 55.803 0.009 0.000 0.876 139 Q CB 0.143 28.886 28.738 0.009 0.000 0.935 139 Q HN 0.663 nan 8.270 nan 0.000 0.455 140 E N 1.172 121.378 120.200 0.010 0.000 2.014 140 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 140 E C 1.600 178.203 176.600 0.004 0.000 0.980 140 E CA 1.118 57.525 56.400 0.010 0.000 0.807 140 E CB -1.118 28.591 29.700 0.014 0.000 0.770 140 E HN 0.485 nan 8.360 nan 0.000 0.451 141 N N 1.201 119.901 118.700 0.001 0.000 2.202 141 N HA -0.231 4.509 4.740 -0.000 0.000 0.197 141 N C 1.632 177.123 175.510 -0.033 0.000 0.995 141 N CA 1.882 54.920 53.050 -0.021 0.000 0.894 141 N CB -0.413 38.052 38.487 -0.037 0.000 1.010 141 N HN 0.521 nan 8.380 nan 0.000 0.453 142 D N -0.055 120.332 120.400 -0.022 0.000 2.117 142 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 142 D C 1.110 177.405 176.300 -0.008 0.000 0.987 142 D CA 1.318 55.304 54.000 -0.023 0.000 0.829 142 D CB -0.231 40.566 40.800 -0.005 0.000 0.961 142 D HN 0.386 nan 8.370 nan 0.000 0.460 143 T N -2.044 112.515 114.554 0.008 0.000 3.366 143 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 143 T C 0.726 175.448 174.700 0.037 0.000 1.028 143 T CA -0.227 61.889 62.100 0.027 0.000 0.938 143 T CB -0.200 68.685 68.868 0.029 0.000 1.046 143 T HN -0.062 nan 8.240 nan 0.000 0.587 144 S N 1.741 117.452 115.700 0.019 0.000 2.912 144 S HA 0.280 4.750 4.470 -0.000 0.000 0.184 144 S C 1.570 176.186 174.600 0.026 0.000 1.390 144 S CA -0.860 57.352 58.200 0.020 0.000 1.088 144 S CB -0.454 62.735 63.200 -0.019 0.000 1.284 144 S HN 0.264 nan 8.310 nan 0.000 0.502 145 M N 1.566 121.239 119.600 0.121 0.000 2.195 145 M HA -0.183 4.297 4.480 -0.000 0.000 0.254 145 M C 1.985 178.292 176.300 0.012 0.000 1.083 145 M CA 1.592 57.030 55.300 0.230 0.000 1.069 145 M CB -1.378 31.541 32.600 0.531 0.000 1.364 145 M HN 0.583 nan 8.290 nan 0.000 0.403 146 R N -0.085 120.323 120.500 -0.152 0.000 2.159 146 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 146 R C 2.022 178.192 176.300 -0.216 0.000 1.131 146 R CA 1.177 57.090 56.100 -0.311 0.000 0.982 146 R CB 0.208 30.436 30.300 -0.121 0.000 0.868 146 R HN 0.384 nan 8.270 nan 0.000 0.453 147 E N -0.594 119.525 120.200 -0.135 0.000 2.094 147 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 147 E C 1.956 178.490 176.600 -0.109 0.000 0.950 147 E CA 0.963 57.288 56.400 -0.125 0.000 0.842 147 E CB -0.863 28.756 29.700 -0.136 0.000 0.816 147 E HN 0.162 nan 8.360 nan 0.000 0.465 148 V N 1.755 121.572 119.914 -0.162 0.000 2.363 148 V HA -0.232 3.888 4.120 -0.000 0.000 0.254 148 V C 2.294 178.151 176.094 -0.396 0.000 1.074 148 V CA 2.295 64.393 62.300 -0.338 0.000 1.069 148 V CB -0.551 31.054 31.823 -0.363 0.000 0.659 148 V HN 0.145 nan 8.190 nan 0.000 0.455 149 V N -0.600 119.212 119.914 -0.170 0.000 2.407 149 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 149 V C 2.158 178.188 176.094 -0.108 0.000 1.055 149 V CA 2.830 65.075 62.300 -0.090 0.000 1.049 149 V CB -0.600 31.194 31.823 -0.048 0.000 0.662 149 V HN 0.625 nan 8.190 nan 0.000 0.455 150 F N 0.552 120.378 119.950 -0.206 0.000 2.187 150 F HA -0.004 4.523 4.527 -0.000 0.000 0.295 150 F C 2.385 178.232 175.800 0.078 0.000 1.091 150 F CA 1.628 59.571 58.000 -0.096 0.000 1.308 150 F CB -0.640 38.254 39.000 -0.177 0.000 1.030 150 F HN 0.206 nan 8.300 nan 0.000 0.487 151 N N -0.153 118.634 118.700 0.144 0.000 2.036 151 N HA -0.246 4.494 4.740 -0.000 0.000 0.195 151 N C 1.873 177.539 175.510 0.259 0.000 1.037 151 N CA 1.622 54.736 53.050 0.106 0.000 0.855 151 N CB -0.897 37.567 38.487 -0.038 0.000 1.033 151 N HN 0.177 nan 8.380 nan 0.000 0.423 152 Y N 1.692 122.045 120.300 0.089 0.000 2.114 152 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 152 Y C 2.523 178.462 175.900 0.066 0.000 1.165 152 Y CA 0.259 58.395 58.100 0.060 0.000 1.148 152 Y CB -1.186 37.291 38.460 0.028 0.000 0.972 152 Y HN 0.071 nan 8.280 nan 0.000 0.504 153 L N -0.632 120.728 121.223 0.229 0.000 1.963 153 L HA -0.353 3.987 4.340 -0.000 0.000 0.220 153 L C 2.387 179.344 176.870 0.144 0.000 1.076 153 L CA 2.072 56.977 54.840 0.108 0.000 0.772 153 L CB -0.560 41.495 42.059 -0.006 0.000 0.892 153 L HN 0.202 nan 8.230 nan 0.000 0.435 154 H N -0.186 118.993 119.070 0.181 0.000 2.319 154 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 154 H C 2.248 177.698 175.328 0.205 0.000 1.097 154 H CA 1.758 57.971 56.048 0.276 0.000 1.285 154 H CB -0.628 29.323 29.762 0.315 0.000 1.368 154 H HN 0.586 nan 8.280 nan 0.000 0.495 155 A N -0.748 122.260 122.820 0.314 0.000 1.971 155 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 155 A C 2.440 180.082 177.584 0.097 0.000 1.182 155 A CA 2.650 54.807 52.037 0.200 0.000 0.649 155 A CB -0.926 18.204 19.000 0.218 0.000 0.818 155 A HN 0.528 nan 8.150 nan 0.000 0.458 156 T N -2.623 111.958 114.554 0.043 0.000 3.018 156 T HA 0.395 4.745 4.350 -0.000 0.000 0.246 156 T C 1.931 176.535 174.700 -0.159 0.000 1.026 156 T CA 1.144 63.208 62.100 -0.060 0.000 1.081 156 T CB -0.308 68.507 68.868 -0.089 0.000 0.970 156 T HN 0.523 nan 8.240 nan 0.000 0.475 157 A N 0.454 123.155 122.820 -0.198 0.000 1.933 157 A HA 0.137 4.457 4.320 -0.000 0.000 0.218 157 A C 1.160 178.412 177.584 -0.554 0.000 1.175 157 A CA 1.231 52.988 52.037 -0.466 0.000 0.628 157 A CB -0.587 18.189 19.000 -0.373 0.000 0.814 157 A HN 0.557 nan 8.150 nan 0.000 0.444 158 F N 0.455 120.424 119.950 0.031 0.000 2.708 158 F HA 0.198 4.725 4.527 -0.000 0.000 0.300 158 F C 0.754 176.558 175.800 0.007 0.000 1.118 158 F CA -0.813 57.214 58.000 0.045 0.000 1.307 158 F CB -0.396 38.645 39.000 0.069 0.000 0.986 158 F HN 0.379 nan 8.300 nan 0.000 0.522 159 Q N -0.093 119.749 119.800 0.070 0.000 2.348 159 Q HA 0.213 4.552 4.340 -0.000 0.000 0.331 159 Q C 1.254 177.284 176.000 0.050 0.000 1.099 159 Q CA 1.024 56.848 55.803 0.036 0.000 1.021 159 Q CB 0.210 28.922 28.738 -0.042 0.000 1.166 159 Q HN 0.549 nan 8.270 nan 0.000 0.393 160 G N 1.755 110.582 108.800 0.046 0.000 2.253 160 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.251 160 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.251 160 G C 0.293 175.222 174.900 0.048 0.000 0.998 160 G CA 0.499 45.621 45.100 0.038 0.000 0.621 160 G HN 1.259 nan 8.290 nan 0.000 0.524 161 T N -2.840 111.757 114.554 0.073 0.000 2.919 161 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 161 T C 1.696 176.409 174.700 0.021 0.000 1.020 161 T CA 0.384 62.512 62.100 0.046 0.000 0.994 161 T CB 1.428 70.327 68.868 0.052 0.000 1.180 161 T HN 1.174 nan 8.240 nan 0.000 0.566 162 G N -0.206 108.578 108.800 -0.027 0.000 2.450 162 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.220 162 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.220 162 G C 1.329 176.189 174.900 -0.066 0.000 1.130 162 G CA 0.431 45.505 45.100 -0.044 0.000 0.760 162 G HN 0.684 nan 8.290 nan 0.000 0.557 163 L N 0.470 121.608 121.223 -0.143 0.000 2.362 163 L HA 0.054 4.394 4.340 -0.000 0.000 0.219 163 L C 3.049 179.959 176.870 0.067 0.000 1.134 163 L CA 0.577 55.292 54.840 -0.208 0.000 0.807 163 L CB -0.129 41.482 42.059 -0.747 0.000 0.927 163 L HN 0.316 nan 8.230 nan 0.000 0.447 164 A N -1.040 121.868 122.820 0.147 0.000 2.208 164 A HA -0.008 4.312 4.320 -0.000 0.000 0.209 164 A C 1.012 178.672 177.584 0.126 0.000 1.161 164 A CA 0.104 52.270 52.037 0.215 0.000 0.782 164 A CB -0.164 18.947 19.000 0.185 0.000 0.816 164 A HN 0.346 nan 8.150 nan 0.000 0.477 165 Q N 1.052 120.890 119.800 0.063 0.000 2.288 165 Q HA 0.372 4.712 4.340 -0.000 0.000 0.254 165 Q C 0.325 176.326 176.000 0.001 0.000 0.932 165 Q CA -0.181 55.641 55.803 0.033 0.000 0.902 165 Q CB 1.079 29.829 28.738 0.019 0.000 1.203 165 Q HN 0.549 nan 8.270 nan 0.000 0.415 166 S N 0.637 116.328 115.700 -0.014 0.000 2.617 166 S HA 0.164 4.634 4.470 -0.000 0.000 0.269 166 S C 1.066 175.606 174.600 -0.100 0.000 1.292 166 S CA -0.873 57.284 58.200 -0.071 0.000 1.010 166 S CB 1.081 64.237 63.200 -0.074 0.000 0.944 166 S HN 0.444 nan 8.310 nan 0.000 0.536 167 V N 1.977 121.801 119.914 -0.151 0.000 2.295 167 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 167 V C 2.735 178.664 176.094 -0.274 0.000 1.049 167 V CA 2.077 64.273 62.300 -0.174 0.000 1.024 167 V CB -1.109 30.600 31.823 -0.190 0.000 0.648 167 V HN 0.930 nan 8.190 nan 0.000 0.447 168 E N 1.175 121.118 120.200 -0.429 0.000 2.085 168 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 168 E C 1.347 177.857 176.600 -0.151 0.000 0.994 168 E CA 1.107 57.189 56.400 -0.531 0.000 0.801 168 E CB -0.703 28.713 29.700 -0.472 0.000 0.743 168 E HN 0.753 nan 8.360 nan 0.000 0.453 169 G N 2.359 111.104 108.800 -0.093 0.000 2.663 169 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 169 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 169 G C -2.698 172.206 174.900 0.007 0.000 1.246 169 G CA -0.435 44.656 45.100 -0.016 0.000 0.795 169 G HN 0.080 nan 8.290 nan 0.000 0.627 170 P HA 0.195 nan 4.420 nan 0.000 0.269 170 P C 1.194 178.519 177.300 0.042 0.000 1.215 170 P CA 0.575 63.695 63.100 0.033 0.000 0.780 170 P CB 1.028 32.750 31.700 0.037 0.000 0.898 171 S N -0.205 115.518 115.700 0.038 0.000 2.555 171 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 171 S C 1.626 176.256 174.600 0.049 0.000 0.978 171 S CA 0.795 59.020 58.200 0.041 0.000 0.934 171 S CB -0.481 62.738 63.200 0.033 0.000 0.766 171 S HN 0.430 nan 8.310 nan 0.000 0.533 172 E N 2.270 122.498 120.200 0.048 0.000 2.051 172 E HA 0.045 4.395 4.350 -0.000 0.000 0.189 172 E C 1.751 178.389 176.600 0.063 0.000 0.979 172 E CA 1.150 57.579 56.400 0.049 0.000 0.803 172 E CB -0.449 29.275 29.700 0.041 0.000 0.761 172 E HN 0.537 nan 8.360 nan 0.000 0.451 173 N N 0.107 118.848 118.700 0.068 0.000 2.104 173 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 173 N C 1.728 177.320 175.510 0.136 0.000 1.024 173 N CA 1.273 54.374 53.050 0.085 0.000 0.853 173 N CB -0.162 38.370 38.487 0.076 0.000 1.008 173 N HN 0.214 nan 8.380 nan 0.000 0.424 174 I N 0.428 121.087 120.570 0.148 0.000 2.286 174 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 174 I C 1.972 178.225 176.117 0.227 0.000 1.115 174 I CA 0.984 62.415 61.300 0.219 0.000 1.392 174 I CB -0.117 37.942 38.000 0.098 0.000 1.065 174 I HN 0.134 nan 8.210 nan 0.000 0.418 175 R N 0.812 121.392 120.500 0.134 0.000 2.189 175 R HA -0.072 4.268 4.340 -0.000 0.000 0.218 175 R C 1.193 177.559 176.300 0.109 0.000 1.074 175 R CA 0.880 57.047 56.100 0.112 0.000 0.991 175 R CB 0.060 30.402 30.300 0.070 0.000 0.883 175 R HN 0.358 nan 8.270 nan 0.000 0.457 176 K N -0.142 120.319 120.400 0.103 0.000 2.501 176 K HA 0.234 4.553 4.320 -0.000 0.000 0.204 176 K C -0.288 176.338 176.600 0.043 0.000 1.067 176 K CA -0.205 56.121 56.287 0.065 0.000 1.060 176 K CB 0.884 33.412 32.500 0.047 0.000 0.873 176 K HN -0.013 nan 8.250 nan 0.000 0.540 177 L N 1.798 123.051 121.223 0.051 0.000 2.461 177 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 177 L C 0.252 177.064 176.870 -0.097 0.000 1.197 177 L CA 0.181 55.001 54.840 -0.032 0.000 0.836 177 L CB 0.885 42.896 42.059 -0.081 0.000 1.105 177 L HN 0.050 nan 8.230 nan 0.000 0.477 178 S N 1.759 117.404 115.700 -0.091 0.000 2.565 178 S HA 0.287 4.757 4.470 -0.000 0.000 0.290 178 S C 0.886 175.410 174.600 -0.127 0.000 1.150 178 S CA -0.795 57.350 58.200 -0.091 0.000 1.058 178 S CB 1.990 65.162 63.200 -0.047 0.000 1.032 178 S HN 0.553 nan 8.310 nan 0.000 0.510 179 R N 1.761 122.189 120.500 -0.119 0.000 2.165 179 R HA -0.239 4.101 4.340 -0.000 0.000 0.254 179 R C 1.993 178.238 176.300 -0.092 0.000 1.153 179 R CA 2.180 58.209 56.100 -0.118 0.000 0.971 179 R CB -1.199 29.054 30.300 -0.078 0.000 0.878 179 R HN 0.786 nan 8.270 nan 0.000 0.449 180 A N 1.007 123.788 122.820 -0.064 0.000 1.845 180 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 180 A C 1.796 179.362 177.584 -0.029 0.000 1.195 180 A CA 2.087 54.099 52.037 -0.041 0.000 0.616 180 A CB -0.803 18.180 19.000 -0.028 0.000 0.832 180 A HN 0.473 nan 8.150 nan 0.000 0.443 181 D N 0.229 120.610 120.400 -0.030 0.000 2.149 181 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 181 D C 1.746 178.063 176.300 0.027 0.000 1.001 181 D CA 1.330 55.330 54.000 0.001 0.000 0.849 181 D CB -0.208 40.582 40.800 -0.018 0.000 0.939 181 D HN 0.294 nan 8.370 nan 0.000 0.449 182 L N 0.204 121.402 121.223 -0.040 0.000 2.083 182 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 182 L C 2.819 179.715 176.870 0.043 0.000 1.083 182 L CA 2.131 56.962 54.840 -0.015 0.000 0.752 182 L CB -2.025 39.955 42.059 -0.131 0.000 0.899 182 L HN 0.271 nan 8.230 nan 0.000 0.433 183 T N -0.978 113.572 114.554 -0.007 0.000 2.777 183 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 183 T C 1.897 176.603 174.700 0.009 0.000 1.040 183 T CA 1.614 63.702 62.100 -0.020 0.000 1.141 183 T CB -0.242 68.604 68.868 -0.037 0.000 0.868 183 T HN 0.266 nan 8.240 nan 0.000 0.444 184 E N -0.698 119.524 120.200 0.037 0.000 2.049 184 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 184 E C 1.945 178.610 176.600 0.108 0.000 1.007 184 E CA 1.495 57.927 56.400 0.053 0.000 0.809 184 E CB -0.320 29.421 29.700 0.068 0.000 0.749 184 E HN 0.690 nan 8.360 nan 0.000 0.450 185 Y N 1.104 121.453 120.300 0.082 0.000 2.053 185 Y HA -0.285 4.265 4.550 -0.000 0.000 0.277 185 Y C 2.061 178.101 175.900 0.233 0.000 1.159 185 Y CA 2.015 60.245 58.100 0.217 0.000 1.125 185 Y CB -0.624 37.934 38.460 0.164 0.000 0.969 185 Y HN 0.072 nan 8.280 nan 0.000 0.492 186 L N -0.260 120.972 121.223 0.016 0.000 1.963 186 L HA -0.331 4.009 4.340 -0.000 0.000 0.220 186 L C 2.923 179.715 176.870 -0.131 0.000 1.076 186 L CA 2.095 56.812 54.840 -0.205 0.000 0.772 186 L CB -1.280 40.635 42.059 -0.240 0.000 0.892 186 L HN 0.479 nan 8.230 nan 0.000 0.435 187 S N -1.254 114.390 115.700 -0.093 0.000 2.419 187 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 187 S C 1.957 176.495 174.600 -0.102 0.000 1.016 187 S CA 2.125 60.277 58.200 -0.080 0.000 0.974 187 S CB -0.630 62.530 63.200 -0.067 0.000 0.786 187 S HN 0.449 nan 8.310 nan 0.000 0.492 188 T N 0.234 114.695 114.554 -0.155 0.000 2.851 188 T HA 0.038 4.388 4.350 -0.000 0.000 0.262 188 T C 1.458 175.893 174.700 -0.441 0.000 1.043 188 T CA 1.467 63.378 62.100 -0.315 0.000 1.140 188 T CB -0.254 68.349 68.868 -0.443 0.000 0.872 188 T HN 0.778 nan 8.240 nan 0.000 0.446 189 H N -1.352 117.617 119.070 -0.167 0.000 2.639 189 H HA 0.269 4.825 4.556 -0.000 0.000 0.267 189 H C -0.028 175.198 175.328 -0.171 0.000 0.958 189 H CA 0.038 55.950 56.048 -0.227 0.000 1.221 189 H CB 0.088 29.572 29.762 -0.464 0.000 1.446 189 H HN 0.230 nan 8.280 nan 0.000 0.512 190 Y N 2.707 122.909 120.300 -0.162 0.000 2.851 190 Y HA 0.157 4.707 4.550 -0.000 0.000 0.369 190 Y C 0.479 176.306 175.900 -0.123 0.000 1.226 190 Y CA -0.675 57.347 58.100 -0.130 0.000 1.949 190 Y CB -0.701 37.694 38.460 -0.108 0.000 2.059 190 Y HN 0.052 nan 8.280 nan 0.000 0.420 191 T N -3.217 111.319 114.554 -0.029 0.000 2.797 191 T HA 0.639 4.989 4.350 -0.000 0.000 0.279 191 T C 1.326 175.971 174.700 -0.091 0.000 0.991 191 T CA -0.384 61.684 62.100 -0.053 0.000 0.979 191 T CB 1.898 70.735 68.868 -0.051 0.000 0.943 191 T HN 0.388 nan 8.240 nan 0.000 0.444 192 A N 4.970 127.721 122.820 -0.114 0.000 1.920 192 A HA -0.139 4.181 4.320 -0.000 0.000 0.229 192 A C 0.236 177.758 177.584 -0.103 0.000 1.516 192 A CA 2.199 54.148 52.037 -0.147 0.000 0.714 192 A CB -2.228 16.699 19.000 -0.122 0.000 0.845 192 A HN 0.844 nan 8.150 nan 0.000 0.493 193 P HA -0.170 nan 4.420 nan 0.000 0.227 193 P C 0.851 178.123 177.300 -0.047 0.000 1.145 193 P CA 1.517 64.592 63.100 -0.041 0.000 0.769 193 P CB -0.146 31.542 31.700 -0.020 0.000 0.769 194 R N -2.216 118.239 120.500 -0.075 0.000 2.369 194 R HA 0.314 4.654 4.340 -0.000 0.000 0.210 194 R C 1.335 177.561 176.300 -0.122 0.000 0.881 194 R CA -0.040 56.005 56.100 -0.091 0.000 1.031 194 R CB 0.091 30.325 30.300 -0.110 0.000 1.184 194 R HN 0.230 nan 8.270 nan 0.000 0.581 195 M N 1.148 120.668 119.600 -0.133 0.000 2.291 195 M HA 0.304 4.783 4.480 -0.000 0.000 0.324 195 M C -0.409 175.849 176.300 -0.069 0.000 1.148 195 M CA -0.369 54.855 55.300 -0.127 0.000 1.104 195 M CB 1.795 34.289 32.600 -0.177 0.000 1.483 195 M HN -0.262 nan 8.290 nan 0.000 0.467 196 V N 2.891 122.817 119.914 0.020 0.000 2.569 196 V HA 0.294 4.414 4.120 -0.000 0.000 0.301 196 V C -0.750 175.464 176.094 0.200 0.000 1.044 196 V CA -0.744 61.602 62.300 0.076 0.000 0.874 196 V CB 2.153 34.005 31.823 0.047 0.000 1.002 196 V HN 0.623 nan 8.190 nan 0.000 0.424 197 L N 5.192 126.521 121.223 0.177 0.000 2.268 197 L HA 0.779 5.119 4.340 -0.000 0.000 0.289 197 L C 0.216 177.212 176.870 0.211 0.000 1.064 197 L CA 0.348 55.346 54.840 0.263 0.000 0.824 197 L CB 0.643 42.893 42.059 0.319 0.000 1.202 197 L HN 0.858 nan 8.230 nan 0.000 0.433 198 A N 4.544 127.514 122.820 0.251 0.000 2.384 198 A HA 0.986 5.306 4.320 -0.000 0.000 0.312 198 A C -0.897 176.791 177.584 0.173 0.000 1.113 198 A CA -0.083 52.039 52.037 0.142 0.000 0.779 198 A CB 1.891 20.896 19.000 0.009 0.000 1.307 198 A HN 0.945 nan 8.150 nan 0.000 0.436 199 A N -0.497 122.374 122.820 0.084 0.000 2.608 199 A HA 0.915 5.235 4.320 -0.000 0.000 0.292 199 A C -0.805 176.794 177.584 0.025 0.000 1.066 199 A CA 0.076 52.163 52.037 0.084 0.000 0.676 199 A CB 0.847 19.903 19.000 0.093 0.000 1.277 199 A HN 2.623 nan 8.150 nan 0.000 0.413 200 A N -0.073 122.763 122.820 0.026 0.000 2.459 200 A HA 1.020 5.340 4.320 -0.000 0.000 0.296 200 A C 0.140 177.729 177.584 0.008 0.000 1.039 200 A CA 0.429 52.466 52.037 0.000 0.000 0.698 200 A CB 1.067 20.058 19.000 -0.016 0.000 1.261 200 A HN 2.865 nan 8.150 nan 0.000 0.405 201 G N 0.187 108.988 108.800 0.002 0.000 2.403 201 G HA2 0.477 4.437 3.960 -0.000 0.000 0.223 201 G HA3 0.477 4.437 3.960 -0.000 0.000 0.223 201 G C 0.467 175.370 174.900 0.005 0.000 1.287 201 G CA 0.137 45.239 45.100 0.004 0.000 0.982 201 G HN 1.687 nan 8.290 nan 0.000 0.471 202 G N -0.025 108.779 108.800 0.007 0.000 3.332 202 G HA2 0.468 4.428 3.960 -0.000 0.000 0.242 202 G HA3 0.468 4.428 3.960 -0.000 0.000 0.242 202 G C 0.391 175.300 174.900 0.015 0.000 1.276 202 G CA 0.739 45.844 45.100 0.008 0.000 0.988 202 G HN 0.909 nan 8.290 nan 0.000 0.517 203 V N 0.577 120.503 119.914 0.020 0.000 2.732 203 V HA 0.239 4.359 4.120 -0.000 0.000 0.297 203 V C -0.168 175.951 176.094 0.042 0.000 1.060 203 V CA -0.727 61.593 62.300 0.032 0.000 1.038 203 V CB 1.732 33.580 31.823 0.041 0.000 1.003 203 V HN 0.194 nan 8.190 nan 0.000 0.481 204 E N 2.410 122.642 120.200 0.054 0.000 2.109 204 E HA 0.215 4.564 4.350 -0.000 0.000 0.278 204 E C 0.804 177.477 176.600 0.121 0.000 0.954 204 E CA -0.274 56.168 56.400 0.070 0.000 0.779 204 E CB 0.953 30.681 29.700 0.047 0.000 1.093 204 E HN 0.774 nan 8.360 nan 0.000 0.401 205 H N 3.229 122.306 119.070 0.012 0.000 2.272 205 H HA -0.319 4.237 4.556 -0.000 0.000 0.289 205 H C 1.909 177.250 175.328 0.021 0.000 1.100 205 H CA 2.512 58.569 56.048 0.016 0.000 1.209 205 H CB 0.516 30.284 29.762 0.010 0.000 1.348 205 H HN 0.584 nan 8.280 nan 0.000 0.481 206 Q N 0.268 120.061 119.800 -0.011 0.000 1.998 206 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 206 Q C 2.460 178.439 176.000 -0.035 0.000 1.002 206 Q CA 2.336 58.083 55.803 -0.094 0.000 0.858 206 Q CB -0.142 28.568 28.738 -0.047 0.000 0.932 206 Q HN 0.646 nan 8.270 nan 0.000 0.416 207 Q N -0.313 119.493 119.800 0.010 0.000 2.173 207 Q HA -0.225 4.114 4.340 -0.000 0.000 0.208 207 Q C 2.168 178.189 176.000 0.036 0.000 0.989 207 Q CA 1.531 57.347 55.803 0.022 0.000 0.872 207 Q CB -0.214 28.541 28.738 0.029 0.000 0.909 207 Q HN 0.384 nan 8.270 nan 0.000 0.420 208 L N 0.481 121.741 121.223 0.061 0.000 2.027 208 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 208 L C 1.908 178.824 176.870 0.077 0.000 1.074 208 L CA 1.462 56.356 54.840 0.091 0.000 0.745 208 L CB -0.591 41.568 42.059 0.166 0.000 0.898 208 L HN 0.186 nan 8.230 nan 0.000 0.433 209 L N -0.497 120.735 121.223 0.014 0.000 1.933 209 L HA -0.307 4.033 4.340 -0.000 0.000 0.220 209 L C 2.463 179.348 176.870 0.026 0.000 1.078 209 L CA 2.077 56.906 54.840 -0.018 0.000 0.773 209 L CB -1.013 40.958 42.059 -0.146 0.000 0.890 209 L HN 0.283 nan 8.230 nan 0.000 0.434 210 E N -0.019 120.183 120.200 0.002 0.000 2.208 210 E HA -0.306 4.044 4.350 -0.000 0.000 0.202 210 E C 2.385 179.014 176.600 0.048 0.000 1.014 210 E CA 1.809 58.218 56.400 0.015 0.000 0.819 210 E CB -0.504 29.197 29.700 0.002 0.000 0.735 210 E HN 0.563 nan 8.360 nan 0.000 0.469 211 L N 0.689 121.955 121.223 0.072 0.000 2.044 211 L HA 0.181 4.521 4.340 -0.000 0.000 0.205 211 L C 2.631 179.603 176.870 0.170 0.000 1.075 211 L CA 2.068 56.988 54.840 0.133 0.000 0.747 211 L CB -1.786 40.317 42.059 0.073 0.000 0.903 211 L HN 0.308 nan 8.230 nan 0.000 0.435 212 A N -1.468 121.420 122.820 0.114 0.000 1.858 212 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 212 A C 2.301 180.003 177.584 0.196 0.000 1.190 212 A CA 1.786 53.917 52.037 0.157 0.000 0.617 212 A CB -0.800 18.364 19.000 0.274 0.000 0.827 212 A HN 0.777 nan 8.150 nan 0.000 0.443 213 Q N -0.637 119.248 119.800 0.142 0.000 2.308 213 Q HA -0.230 4.110 4.340 -0.000 0.000 0.209 213 Q C 1.969 178.007 176.000 0.063 0.000 0.985 213 Q CA 2.052 57.915 55.803 0.100 0.000 0.881 213 Q CB -0.090 28.678 28.738 0.049 0.000 0.917 213 Q HN 0.711 nan 8.270 nan 0.000 0.443 214 K N -1.685 118.739 120.400 0.038 0.000 2.276 214 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 214 K C 0.842 177.312 176.600 -0.217 0.000 1.052 214 K CA 0.739 56.968 56.287 -0.096 0.000 0.984 214 K CB 0.304 32.706 32.500 -0.163 0.000 0.836 214 K HN 0.309 nan 8.250 nan 0.000 0.490 215 H N -1.829 117.189 119.070 -0.086 0.000 2.740 215 H HA 0.168 4.723 4.556 -0.000 0.000 0.265 215 H C -0.465 174.807 175.328 -0.093 0.000 0.978 215 H CA 0.079 56.040 56.048 -0.145 0.000 1.198 215 H CB 0.481 30.076 29.762 -0.278 0.000 1.467 215 H HN -0.026 nan 8.280 nan 0.000 0.511 216 F N 1.218 121.243 119.950 0.124 0.000 2.611 216 F HA 0.366 4.893 4.527 -0.000 0.000 0.321 216 F C 1.271 177.099 175.800 0.047 0.000 1.208 216 F CA -1.154 56.893 58.000 0.079 0.000 1.249 216 F CB 0.246 39.292 39.000 0.075 0.000 1.514 216 F HN 0.077 nan 8.300 nan 0.000 0.561 217 G N 0.723 109.644 108.800 0.201 0.000 3.392 217 G HA2 0.296 4.256 3.960 -0.000 0.000 0.247 217 G HA3 0.296 4.256 3.960 -0.000 0.000 0.247 217 G C 0.861 175.824 174.900 0.106 0.000 1.161 217 G CA -0.177 44.990 45.100 0.113 0.000 1.739 217 G HN 0.598 nan 8.290 nan 0.000 0.619 218 G N -0.927 107.945 108.800 0.119 0.000 2.527 218 G HA2 0.424 4.384 3.960 -0.000 0.000 0.248 218 G HA3 0.424 4.384 3.960 -0.000 0.000 0.248 218 G C -0.753 174.189 174.900 0.069 0.000 1.231 218 G CA -0.240 44.911 45.100 0.084 0.000 0.838 218 G HN 0.712 nan 8.290 nan 0.000 0.570 219 V N 3.797 123.764 119.914 0.089 0.000 2.612 219 V HA 0.641 4.761 4.120 -0.000 0.000 0.301 219 V C -2.334 173.854 176.094 0.157 0.000 1.059 219 V CA -1.588 60.763 62.300 0.084 0.000 0.886 219 V CB 2.484 34.362 31.823 0.092 0.000 1.007 219 V HN 0.784 nan 8.190 nan 0.000 0.426 220 P HA 0.454 nan 4.420 nan 0.000 0.301 220 P C -0.418 176.961 177.300 0.131 0.000 1.338 220 P CA -0.262 62.921 63.100 0.138 0.000 0.834 220 P CB 1.792 33.527 31.700 0.059 0.000 0.967 221 F N 0.326 120.273 119.950 -0.005 0.000 2.293 221 F HA 0.042 4.569 4.527 -0.000 0.000 0.272 221 F C 1.928 177.737 175.800 0.015 0.000 1.053 221 F CA 0.845 58.847 58.000 0.004 0.000 1.152 221 F CB -1.264 37.735 39.000 -0.003 0.000 1.119 221 F HN 0.230 nan 8.300 nan 0.000 0.564 222 T N -0.821 113.871 114.554 0.230 0.000 2.734 222 T HA -0.084 4.266 4.350 -0.000 0.000 0.314 222 T C 0.838 175.602 174.700 0.106 0.000 1.057 222 T CA 0.240 62.407 62.100 0.112 0.000 1.047 222 T CB 0.076 68.920 68.868 -0.040 0.000 0.991 222 T HN 0.433 nan 8.240 nan 0.000 0.540 223 Y N -0.235 120.094 120.300 0.048 0.000 2.263 223 Y HA 0.074 4.624 4.550 -0.000 0.000 0.292 223 Y C 1.953 177.870 175.900 0.029 0.000 1.130 223 Y CA 1.077 59.197 58.100 0.033 0.000 1.179 223 Y CB -0.894 37.581 38.460 0.025 0.000 0.998 223 Y HN 0.533 nan 8.280 nan 0.000 0.532 224 D N 1.312 121.423 120.400 -0.483 0.000 2.103 224 D HA -0.214 4.426 4.640 -0.000 0.000 0.190 224 D C 1.451 177.683 176.300 -0.114 0.000 0.997 224 D CA 1.897 55.680 54.000 -0.362 0.000 0.833 224 D CB -0.459 40.066 40.800 -0.459 0.000 0.961 224 D HN 0.404 nan 8.370 nan 0.000 0.447 225 D N 0.752 121.101 120.400 -0.085 0.000 2.191 225 D HA -0.185 4.454 4.640 -0.000 0.000 0.190 225 D C 1.534 177.835 176.300 0.002 0.000 1.007 225 D CA 1.275 55.261 54.000 -0.023 0.000 0.865 225 D CB -0.499 40.317 40.800 0.026 0.000 0.929 225 D HN 0.187 nan 8.370 nan 0.000 0.447 226 D N -0.650 119.767 120.400 0.029 0.000 2.312 226 D HA 0.120 4.760 4.640 -0.000 0.000 0.211 226 D C 0.090 176.417 176.300 0.044 0.000 0.964 226 D CA 0.473 54.498 54.000 0.041 0.000 0.877 226 D CB 0.120 40.958 40.800 0.063 0.000 0.924 226 D HN 0.173 nan 8.370 nan 0.000 0.515 227 A N -0.120 122.729 122.820 0.048 0.000 2.312 227 A HA 0.566 4.886 4.320 -0.000 0.000 0.328 227 A C -0.727 176.880 177.584 0.038 0.000 1.158 227 A CA -0.571 51.501 52.037 0.057 0.000 0.821 227 A CB 1.562 20.619 19.000 0.096 0.000 1.170 227 A HN 0.021 nan 8.150 nan 0.000 0.490 228 V N 4.390 124.332 119.914 0.047 0.000 2.384 228 V HA 0.537 4.657 4.120 -0.000 0.000 0.287 228 V C -2.022 174.116 176.094 0.073 0.000 1.020 228 V CA -1.802 60.530 62.300 0.053 0.000 0.850 228 V CB 1.337 33.190 31.823 0.050 0.000 0.987 228 V HN 0.935 nan 8.190 nan 0.000 0.436 229 P HA 0.199 nan 4.420 nan 0.000 0.267 229 P C -0.291 177.069 177.300 0.100 0.000 1.205 229 P CA 0.075 63.230 63.100 0.091 0.000 0.765 229 P CB 0.702 32.462 31.700 0.099 0.000 0.828 230 T N 1.235 115.831 114.554 0.070 0.000 2.845 230 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 230 T C 0.636 175.348 174.700 0.019 0.000 0.980 230 T CA -0.882 61.252 62.100 0.055 0.000 1.071 230 T CB 0.779 69.678 68.868 0.052 0.000 0.941 230 T HN 0.246 nan 8.240 nan 0.000 0.487 231 L N 2.141 123.346 121.223 -0.029 0.000 2.476 231 L HA 0.285 4.625 4.340 -0.000 0.000 0.255 231 L C 1.097 177.935 176.870 -0.054 0.000 1.218 231 L CA -0.647 54.133 54.840 -0.099 0.000 0.819 231 L CB 0.613 42.531 42.059 -0.234 0.000 1.119 231 L HN 0.777 nan 8.230 nan 0.000 0.485 232 S N 0.090 115.752 115.700 -0.063 0.000 2.585 232 S HA 0.136 4.606 4.470 -0.000 0.000 0.273 232 S C -0.208 174.371 174.600 -0.035 0.000 1.339 232 S CA -0.517 57.664 58.200 -0.031 0.000 1.028 232 S CB 1.205 64.390 63.200 -0.025 0.000 0.906 232 S HN 0.299 nan 8.310 nan 0.000 0.528 233 K N 0.747 121.143 120.400 -0.006 0.000 2.295 233 K HA 0.228 4.548 4.320 -0.000 0.000 0.270 233 K C -1.162 175.442 176.600 0.005 0.000 1.011 233 K CA -0.113 56.178 56.287 0.006 0.000 0.953 233 K CB 0.253 32.772 32.500 0.032 0.000 0.956 233 K HN 0.622 nan 8.250 nan 0.000 0.477 234 C N 4.754 124.057 119.300 0.005 0.000 2.264 234 C HA 0.388 4.848 4.460 -0.000 0.000 0.324 234 C C -0.118 174.989 174.990 0.195 0.000 1.267 234 C CA -0.810 58.230 59.018 0.036 0.000 1.618 234 C CB 0.035 27.680 27.740 -0.157 0.000 2.278 234 C HN 0.823 nan 8.230 nan 0.000 0.499 235 R N 3.174 123.789 120.500 0.192 0.000 2.343 235 R HA 0.187 4.527 4.340 -0.000 0.000 0.326 235 R C -0.392 176.081 176.300 0.288 0.000 1.055 235 R CA -0.189 56.034 56.100 0.205 0.000 0.961 235 R CB 0.173 30.540 30.300 0.111 0.000 0.978 235 R HN 0.674 nan 8.270 nan 0.000 0.443 236 F N 3.056 123.090 119.950 0.139 0.000 2.450 236 F HA 0.204 4.731 4.527 -0.000 0.000 0.339 236 F C -0.391 175.392 175.800 -0.028 0.000 1.146 236 F CA 0.521 58.526 58.000 0.008 0.000 1.267 236 F CB 1.343 40.333 39.000 -0.017 0.000 1.178 236 F HN 0.416 nan 8.300 nan 0.000 0.585 237 T N 4.043 118.007 114.554 -0.983 0.000 3.348 237 T HA 0.313 4.663 4.350 -0.000 0.000 0.328 237 T C -0.184 174.025 174.700 -0.818 0.000 0.913 237 T CA -0.421 61.290 62.100 -0.649 0.000 1.043 237 T CB 0.654 69.314 68.868 -0.345 0.000 1.021 237 T HN 0.968 nan 8.240 nan 0.000 0.461 238 G N 2.944 111.389 108.800 -0.591 0.000 2.151 238 G HA2 0.403 4.362 3.960 -0.000 0.000 0.269 238 G HA3 0.403 4.362 3.960 -0.000 0.000 0.269 238 G C 0.325 175.035 174.900 -0.316 0.000 1.069 238 G CA 0.311 45.231 45.100 -0.300 0.000 1.080 238 G HN 0.901 nan 8.290 nan 0.000 0.405 239 S N 1.469 116.980 115.700 -0.315 0.000 2.757 239 S HA 0.773 5.243 4.470 -0.000 0.000 0.285 239 S C -0.873 173.609 174.600 -0.198 0.000 1.196 239 S CA -0.849 57.127 58.200 -0.374 0.000 0.856 239 S CB 1.807 64.818 63.200 -0.315 0.000 1.212 239 S HN 1.085 nan 8.310 nan 0.000 0.516 240 Q N -0.073 119.614 119.800 -0.189 0.000 2.456 240 Q HA 0.797 5.137 4.340 -0.000 0.000 0.284 240 Q C -1.600 174.349 176.000 -0.084 0.000 1.061 240 Q CA -1.069 54.697 55.803 -0.061 0.000 0.799 240 Q CB 2.113 30.881 28.738 0.050 0.000 1.445 240 Q HN 0.871 nan 8.270 nan 0.000 0.411 241 I N 1.088 121.621 120.570 -0.061 0.000 2.512 241 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 241 I C -1.592 174.486 176.117 -0.067 0.000 1.069 241 I CA -0.770 60.467 61.300 -0.105 0.000 1.056 241 I CB 1.522 39.417 38.000 -0.174 0.000 1.229 241 I HN 0.693 nan 8.210 nan 0.000 0.429 242 R N 5.857 126.317 120.500 -0.066 0.000 2.320 242 R HA 0.417 4.757 4.340 -0.000 0.000 0.319 242 R C -0.498 175.783 176.300 -0.030 0.000 0.969 242 R CA -0.562 55.526 56.100 -0.019 0.000 0.857 242 R CB 1.001 31.299 30.300 -0.002 0.000 1.160 242 R HN 0.784 nan 8.270 nan 0.000 0.491 243 H N 2.850 121.929 119.070 0.015 0.000 2.700 243 H HA 0.298 4.854 4.556 -0.000 0.000 0.269 243 H C -0.100 175.272 175.328 0.073 0.000 1.222 243 H CA -0.815 55.260 56.048 0.044 0.000 1.254 243 H CB 0.476 30.337 29.762 0.165 0.000 1.413 243 H HN 0.461 nan 8.280 nan 0.000 0.507 244 R N 1.841 122.364 120.500 0.040 0.000 2.459 244 R HA 0.446 4.786 4.340 -0.000 0.000 0.281 244 R C -0.725 175.597 176.300 0.037 0.000 1.050 244 R CA -0.141 55.981 56.100 0.037 0.000 1.055 244 R CB 0.653 30.968 30.300 0.023 0.000 1.045 244 R HN 0.811 nan 8.270 nan 0.000 0.495 245 E N 3.151 123.371 120.200 0.032 0.000 2.499 245 E HA 0.054 4.404 4.350 -0.000 0.000 0.327 245 E C -1.021 175.590 176.600 0.018 0.000 0.929 245 E CA -0.455 55.961 56.400 0.027 0.000 0.788 245 E CB 0.828 30.548 29.700 0.034 0.000 1.452 245 E HN 0.674 nan 8.360 nan 0.000 0.387 246 D N 3.084 123.493 120.400 0.015 0.000 2.371 246 D HA -0.007 4.633 4.640 -0.000 0.000 0.234 246 D C 1.412 177.717 176.300 0.009 0.000 1.049 246 D CA 0.674 54.680 54.000 0.011 0.000 0.907 246 D CB 0.409 41.215 40.800 0.010 0.000 0.891 246 D HN 0.620 nan 8.370 nan 0.000 0.531 247 G N 0.245 109.052 108.800 0.012 0.000 2.453 247 G HA2 0.013 3.973 3.960 -0.000 0.000 0.215 247 G HA3 0.013 3.973 3.960 -0.000 0.000 0.215 247 G C 0.929 175.835 174.900 0.009 0.000 1.147 247 G CA -0.170 44.937 45.100 0.012 0.000 0.802 247 G HN 0.188 nan 8.290 nan 0.000 0.535 248 L N 1.493 122.720 121.223 0.006 0.000 2.467 248 L HA 0.141 4.480 4.340 -0.000 0.000 0.270 248 L C -0.472 176.393 176.870 -0.009 0.000 1.205 248 L CA -1.413 53.426 54.840 -0.002 0.000 0.828 248 L CB 0.825 42.875 42.059 -0.015 0.000 1.101 248 L HN 0.035 nan 8.230 nan 0.000 0.479 249 P HA -0.128 nan 4.420 nan 0.000 0.215 249 P C -0.155 177.136 177.300 -0.016 0.000 1.157 249 P CA 1.704 64.801 63.100 -0.004 0.000 0.874 249 P CB 0.177 31.881 31.700 0.006 0.000 0.790 250 L N -4.834 116.359 121.223 -0.051 0.000 2.801 250 L HA 0.853 5.193 4.340 -0.000 0.000 0.264 250 L C -1.598 175.179 176.870 -0.155 0.000 1.086 250 L CA -1.658 53.145 54.840 -0.063 0.000 0.920 250 L CB 0.624 42.666 42.059 -0.028 0.000 1.529 250 L HN -0.111 nan 8.230 nan 0.000 0.399 251 A N -0.406 122.342 122.820 -0.120 0.000 2.337 251 A HA 0.837 5.156 4.320 -0.000 0.000 0.331 251 A C -0.962 176.524 177.584 -0.163 0.000 1.137 251 A CA -0.434 51.512 52.037 -0.153 0.000 0.807 251 A CB 0.622 19.610 19.000 -0.018 0.000 1.250 251 A HN 0.829 nan 8.150 nan 0.000 0.468 252 H N -0.091 119.003 119.070 0.039 0.000 2.529 252 H HA 0.672 5.228 4.556 -0.000 0.000 0.348 252 H C -1.035 174.216 175.328 -0.127 0.000 1.152 252 H CA -0.694 55.359 56.048 0.010 0.000 1.202 252 H CB 1.731 31.660 29.762 0.279 0.000 1.562 252 H HN 0.351 nan 8.280 nan 0.000 0.515 253 V N 1.061 120.808 119.914 -0.278 0.000 2.733 253 V HA 0.659 4.779 4.120 -0.000 0.000 0.306 253 V C -0.550 175.352 176.094 -0.320 0.000 1.084 253 V CA -0.859 61.159 62.300 -0.469 0.000 0.905 253 V CB 1.839 33.013 31.823 -1.082 0.000 1.010 253 V HN 0.985 nan 8.190 nan 0.000 0.424 254 A N 5.148 127.855 122.820 -0.187 0.000 2.427 254 A HA 0.944 5.264 4.320 -0.000 0.000 0.298 254 A C -1.314 176.134 177.584 -0.227 0.000 1.036 254 A CA -0.465 51.464 52.037 -0.180 0.000 0.701 254 A CB 1.594 20.378 19.000 -0.360 0.000 1.250 254 A HN 0.920 nan 8.150 nan 0.000 0.412 255 I N 1.282 121.636 120.570 -0.359 0.000 2.686 255 I HA 0.812 4.982 4.170 -0.000 0.000 0.295 255 I C -0.469 175.554 176.117 -0.157 0.000 1.114 255 I CA -0.504 60.612 61.300 -0.307 0.000 1.038 255 I CB 2.049 39.741 38.000 -0.513 0.000 1.238 255 I HN 1.075 nan 8.210 nan 0.000 0.420 256 A N 5.838 128.724 122.820 0.109 0.000 2.599 256 A HA 0.778 5.098 4.320 -0.000 0.000 0.290 256 A C -1.547 176.195 177.584 0.263 0.000 1.101 256 A CA -0.439 51.740 52.037 0.236 0.000 0.674 256 A CB 1.596 20.702 19.000 0.176 0.000 1.277 256 A HN 0.797 nan 8.150 nan 0.000 0.419 257 V N -1.681 118.295 119.914 0.102 0.000 3.019 257 V HA 0.741 4.861 4.120 -0.000 0.000 0.317 257 V C 0.083 175.864 176.094 -0.523 0.000 1.094 257 V CA -0.768 61.455 62.300 -0.128 0.000 1.000 257 V CB 1.518 33.274 31.823 -0.111 0.000 1.060 257 V HN 1.032 nan 8.190 nan 0.000 0.443 258 E N 1.068 120.614 120.200 -1.089 0.000 2.376 258 E HA 0.440 4.790 4.350 -0.000 0.000 0.266 258 E C 0.301 176.733 176.600 -0.280 0.000 1.009 258 E CA 0.267 56.124 56.400 -0.905 0.000 0.902 258 E CB 0.895 30.097 29.700 -0.829 0.000 0.972 258 E HN 1.110 nan 8.360 nan 0.000 0.439 259 G N 3.886 112.609 108.800 -0.128 0.000 2.462 259 G HA2 0.251 4.211 3.960 -0.000 0.000 0.319 259 G HA3 0.251 4.211 3.960 -0.000 0.000 0.319 259 G C -1.717 173.149 174.900 -0.056 0.000 1.171 259 G CA -1.000 44.038 45.100 -0.104 0.000 0.920 259 G HN 0.477 nan 8.290 nan 0.000 0.499 260 P HA 0.109 nan 4.420 nan 0.000 0.214 260 P C 0.794 178.094 177.300 -0.001 0.000 1.162 260 P CA 1.528 64.594 63.100 -0.057 0.000 0.874 260 P CB 0.325 31.910 31.700 -0.191 0.000 0.784 261 G N -1.559 107.220 108.800 -0.035 0.000 2.528 261 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.681 261 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.681 261 G C -0.134 174.796 174.900 0.050 0.000 1.340 261 G CA -0.417 44.679 45.100 -0.008 0.000 0.855 261 G HN -0.019 nan 8.290 nan 0.000 0.649 262 W N 0.979 122.321 121.300 0.071 0.000 2.269 262 W HA -0.178 4.482 4.660 -0.000 0.000 0.336 262 W C 2.975 179.615 176.519 0.202 0.000 1.333 262 W CA 3.429 60.786 57.345 0.021 0.000 1.299 262 W CB -0.643 28.698 29.460 -0.198 0.000 1.126 262 W HN 1.157 nan 8.180 nan 0.000 0.474 263 A N -0.625 122.454 122.820 0.431 0.000 1.884 263 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 263 A C 0.749 178.542 177.584 0.349 0.000 1.197 263 A CA 1.776 54.043 52.037 0.383 0.000 0.637 263 A CB -1.467 17.698 19.000 0.276 0.000 0.827 263 A HN 0.398 nan 8.150 nan 0.000 0.450 264 H N 0.658 119.854 119.070 0.210 0.000 3.157 264 H HA 0.160 4.716 4.556 -0.000 0.000 0.299 264 H C -1.760 173.665 175.328 0.160 0.000 0.961 264 H CA -0.869 55.273 56.048 0.156 0.000 1.428 264 H CB 0.706 30.534 29.762 0.111 0.000 1.459 264 H HN 0.097 nan 8.280 nan 0.000 0.566 265 P HA -0.150 nan 4.420 nan 0.000 0.219 265 P C 0.897 178.177 177.300 -0.034 0.000 1.146 265 P CA 1.097 64.153 63.100 -0.072 0.000 0.808 265 P CB 0.379 31.995 31.700 -0.139 0.000 0.779 266 D N -0.707 119.667 120.400 -0.044 0.000 2.178 266 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 266 D C 1.857 178.166 176.300 0.016 0.000 0.980 266 D CA 0.765 54.815 54.000 0.083 0.000 0.842 266 D CB -0.550 40.419 40.800 0.281 0.000 0.948 266 D HN 0.200 nan 8.370 nan 0.000 0.472 267 L N 0.557 121.802 121.223 0.037 0.000 2.456 267 L HA -0.199 4.141 4.340 -0.000 0.000 0.225 267 L C 2.170 179.007 176.870 -0.055 0.000 1.142 267 L CA 0.334 55.150 54.840 -0.041 0.000 0.796 267 L CB -0.146 41.921 42.059 0.014 0.000 0.920 267 L HN -0.019 nan 8.230 nan 0.000 0.446 268 V N -0.784 119.114 119.914 -0.027 0.000 2.256 268 V HA -0.173 3.946 4.120 -0.000 0.000 0.240 268 V C 2.655 178.717 176.094 -0.053 0.000 1.036 268 V CA 1.562 63.822 62.300 -0.066 0.000 1.008 268 V CB -0.917 30.908 31.823 0.003 0.000 0.648 268 V HN 0.451 nan 8.190 nan 0.000 0.453 269 A N 0.117 122.920 122.820 -0.028 0.000 1.873 269 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 269 A C 2.207 179.765 177.584 -0.043 0.000 1.193 269 A CA 2.422 54.443 52.037 -0.027 0.000 0.629 269 A CB -0.813 18.177 19.000 -0.017 0.000 0.826 269 A HN 0.434 nan 8.150 nan 0.000 0.447 270 L N -0.846 120.324 121.223 -0.089 0.000 2.079 270 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 270 L C 2.512 179.411 176.870 0.048 0.000 1.081 270 L CA 2.504 57.274 54.840 -0.117 0.000 0.752 270 L CB -0.557 41.322 42.059 -0.300 0.000 0.896 270 L HN 0.480 nan 8.230 nan 0.000 0.433 271 Q N -1.176 118.619 119.800 -0.008 0.000 2.124 271 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 271 Q C 2.113 178.122 176.000 0.015 0.000 0.977 271 Q CA 1.832 57.627 55.803 -0.014 0.000 0.850 271 Q CB -0.234 28.432 28.738 -0.120 0.000 0.901 271 Q HN 0.439 nan 8.270 nan 0.000 0.429 272 V N 0.310 120.228 119.914 0.008 0.000 2.515 272 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 272 V C 2.137 178.273 176.094 0.071 0.000 1.058 272 V CA 1.510 63.829 62.300 0.031 0.000 1.064 272 V CB -1.235 30.596 31.823 0.014 0.000 0.675 272 V HN 0.447 nan 8.190 nan 0.000 0.461 273 A N 0.735 123.606 122.820 0.086 0.000 1.835 273 A HA -0.286 4.034 4.320 -0.000 0.000 0.215 273 A C 2.066 179.749 177.584 0.164 0.000 1.199 273 A CA 2.292 54.405 52.037 0.127 0.000 0.615 273 A CB -0.997 18.101 19.000 0.163 0.000 0.838 273 A HN 0.634 nan 8.150 nan 0.000 0.444 274 N N 0.027 118.840 118.700 0.189 0.000 2.334 274 N HA -0.136 4.604 4.740 -0.000 0.000 0.187 274 N C 1.776 177.363 175.510 0.128 0.000 1.016 274 N CA 0.779 53.901 53.050 0.121 0.000 0.879 274 N CB -0.208 38.290 38.487 0.019 0.000 0.965 274 N HN 0.550 nan 8.380 nan 0.000 0.438 275 A N 1.101 124.008 122.820 0.145 0.000 1.969 275 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 275 A C 2.060 179.716 177.584 0.119 0.000 1.169 275 A CA 0.778 52.951 52.037 0.228 0.000 0.635 275 A CB -0.349 18.800 19.000 0.248 0.000 0.810 275 A HN 0.184 nan 8.150 nan 0.000 0.445 276 I N 0.289 120.913 120.570 0.090 0.000 2.133 276 I HA -0.234 3.936 4.170 -0.000 0.000 0.238 276 I C 2.522 178.657 176.117 0.030 0.000 1.074 276 I CA 1.931 63.258 61.300 0.045 0.000 1.342 276 I CB -0.436 37.595 38.000 0.052 0.000 1.053 276 I HN 0.550 nan 8.210 nan 0.000 0.404 277 I N -0.736 119.877 120.570 0.073 0.000 2.761 277 I HA 0.188 4.358 4.170 -0.000 0.000 0.261 277 I C 1.500 177.726 176.117 0.182 0.000 1.198 277 I CA 0.762 62.112 61.300 0.082 0.000 1.482 277 I CB -0.946 37.078 38.000 0.039 0.000 1.100 277 I HN 0.350 nan 8.210 nan 0.000 0.445 278 G N 2.349 111.235 108.800 0.144 0.000 2.574 278 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.282 278 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.282 278 G C -0.085 174.981 174.900 0.277 0.000 1.257 278 G CA 0.701 45.878 45.100 0.129 0.000 0.956 278 G HN 1.051 nan 8.290 nan 0.000 0.560 279 H N -3.012 115.985 119.070 -0.120 0.000 2.961 279 H HA 0.727 5.283 4.556 -0.000 0.000 0.371 279 H C -1.072 173.789 175.328 -0.779 0.000 1.190 279 H CA -0.966 54.747 56.048 -0.558 0.000 1.138 279 H CB 2.084 31.740 29.762 -0.176 0.000 1.816 279 H HN 1.037 nan 8.280 nan 0.000 0.551 280 Y N 1.248 120.710 120.300 -1.397 0.000 2.576 280 Y HA 0.448 4.998 4.550 -0.000 0.000 0.346 280 Y C -1.772 173.651 175.900 -0.795 0.000 1.018 280 Y CA -0.782 56.595 58.100 -1.205 0.000 1.050 280 Y CB 2.697 40.666 38.460 -0.819 0.000 1.280 280 Y HN 0.995 nan 8.280 nan 0.000 0.474 281 D N 1.744 121.023 120.400 -1.868 0.000 2.886 281 D HA 0.271 4.911 4.640 -0.000 0.000 0.216 281 D C -0.694 175.022 176.300 -0.974 0.000 1.256 281 D CA -0.561 52.912 54.000 -0.878 0.000 0.844 281 D CB 1.472 42.186 40.800 -0.143 0.000 1.669 281 D HN 0.642 nan 8.370 nan 0.000 0.513 282 R N 1.246 121.468 120.500 -0.463 0.000 2.416 282 R HA 0.014 4.354 4.340 -0.000 0.000 0.205 282 R C 0.978 177.245 176.300 -0.056 0.000 1.150 282 R CA 1.481 57.481 56.100 -0.165 0.000 1.139 282 R CB -0.367 29.944 30.300 0.017 0.000 0.861 282 R HN 0.581 nan 8.270 nan 0.000 0.480 283 T N -5.030 109.510 114.554 -0.024 0.000 2.971 283 T HA 0.061 4.411 4.350 -0.000 0.000 0.252 283 T C 1.130 175.864 174.700 0.056 0.000 1.022 283 T CA -0.322 61.788 62.100 0.016 0.000 0.980 283 T CB -0.095 68.761 68.868 -0.020 0.000 1.044 283 T HN -0.016 nan 8.240 nan 0.000 0.501 284 Y N 3.357 123.561 120.300 -0.161 0.000 1.566 284 Y HA 0.166 4.715 4.550 -0.000 0.000 0.126 284 Y C 1.982 177.896 175.900 0.023 0.000 0.732 284 Y CA 1.463 59.537 58.100 -0.044 0.000 0.599 284 Y CB -1.058 37.440 38.460 0.062 0.000 0.670 284 Y HN 0.547 nan 8.280 nan 0.000 0.718 285 G N -2.212 106.741 108.800 0.254 0.000 2.599 285 G HA2 0.436 4.396 3.960 -0.000 0.000 0.235 285 G HA3 0.436 4.396 3.960 -0.000 0.000 0.235 285 G C -0.274 174.705 174.900 0.131 0.000 3.235 285 G CA -0.162 45.013 45.100 0.126 0.000 0.824 285 G HN 1.175 nan 8.290 nan 0.000 0.510 286 G N -0.561 108.225 108.800 -0.023 0.000 3.716 286 G HA2 0.541 4.501 3.960 -0.000 0.000 0.243 286 G HA3 0.541 4.501 3.960 -0.000 0.000 0.243 286 G C 0.777 175.445 174.900 -0.387 0.000 3.921 286 G CA 0.511 45.538 45.100 -0.121 0.000 0.492 286 G HN 1.355 nan 8.290 nan 0.000 0.256 287 G N 0.013 108.700 108.800 -0.190 0.000 2.882 287 G HA2 0.194 4.153 3.960 -0.000 0.000 0.206 287 G HA3 0.194 4.153 3.960 -0.000 0.000 0.206 287 G C 1.049 175.879 174.900 -0.116 0.000 1.155 287 G CA 0.440 45.432 45.100 -0.180 0.000 0.800 287 G HN 0.564 nan 8.290 nan 0.000 0.524 288 L N -0.151 121.029 121.223 -0.072 0.000 3.014 288 L HA 0.288 4.628 4.340 -0.000 0.000 0.263 288 L C 0.663 177.587 176.870 0.089 0.000 1.207 288 L CA -0.669 54.174 54.840 0.005 0.000 1.017 288 L CB -0.148 41.922 42.059 0.019 0.000 1.360 288 L HN 0.195 nan 8.230 nan 0.000 0.560 289 H N 0.757 119.838 119.070 0.018 0.000 3.135 289 H HA -0.077 4.479 4.556 -0.000 0.000 0.345 289 H C 0.984 176.313 175.328 0.002 0.000 1.112 289 H CA 0.270 56.333 56.048 0.024 0.000 1.349 289 H CB 0.614 30.393 29.762 0.027 0.000 1.262 289 H HN 0.327 nan 8.280 nan 0.000 0.603 290 S N 1.453 117.210 115.700 0.096 0.000 2.592 290 S HA -0.084 4.386 4.470 -0.000 0.000 0.256 290 S C 1.506 176.114 174.600 0.013 0.000 1.369 290 S CA -0.156 58.050 58.200 0.010 0.000 0.984 290 S CB 0.950 64.107 63.200 -0.071 0.000 0.919 290 S HN 0.701 nan 8.310 nan 0.000 0.576 291 S N 2.120 117.817 115.700 -0.006 0.000 2.402 291 S HA -0.274 4.196 4.470 -0.000 0.000 0.281 291 S C 1.325 175.923 174.600 -0.004 0.000 1.097 291 S CA 2.272 60.468 58.200 -0.008 0.000 1.368 291 S CB -1.806 61.385 63.200 -0.016 0.000 1.255 291 S HN 1.843 nan 8.310 nan 0.000 0.450 292 S N 2.045 117.739 115.700 -0.010 0.000 3.425 292 S HA -0.125 4.345 4.470 -0.000 0.000 0.146 292 S C -1.756 172.854 174.600 0.017 0.000 0.347 292 S CA 0.469 58.682 58.200 0.021 0.000 1.403 292 S CB -1.202 62.025 63.200 0.044 0.000 0.835 292 S HN 0.309 nan 8.310 nan 0.000 0.245 293 P HA -0.114 nan 4.420 nan 0.000 0.215 293 P C 1.847 179.073 177.300 -0.124 0.000 1.153 293 P CA 0.530 63.586 63.100 -0.073 0.000 0.853 293 P CB 0.006 31.652 31.700 -0.089 0.000 0.788 294 L N 0.037 121.146 121.223 -0.190 0.000 2.010 294 L HA -0.288 4.052 4.340 -0.000 0.000 0.219 294 L C 2.205 178.975 176.870 -0.167 0.000 1.077 294 L CA 2.481 57.105 54.840 -0.359 0.000 0.773 294 L CB -1.648 39.974 42.059 -0.730 0.000 0.892 294 L HN -0.074 nan 8.230 nan 0.000 0.436 295 A N -1.137 121.758 122.820 0.125 0.000 1.841 295 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 295 A C 2.545 179.997 177.584 -0.221 0.000 1.199 295 A CA 3.150 55.240 52.037 0.087 0.000 0.621 295 A CB -1.593 17.570 19.000 0.273 0.000 0.835 295 A HN 0.678 nan 8.150 nan 0.000 0.445 296 S N 0.055 115.699 115.700 -0.092 0.000 2.368 296 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 296 S C 1.953 176.444 174.600 -0.182 0.000 1.044 296 S CA 1.996 60.118 58.200 -0.130 0.000 1.062 296 S CB -0.779 62.386 63.200 -0.057 0.000 0.931 296 S HN 0.477 nan 8.310 nan 0.000 0.440 297 I N 1.270 121.735 120.570 -0.174 0.000 2.286 297 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 297 I C 2.989 178.970 176.117 -0.227 0.000 1.115 297 I CA 0.802 61.994 61.300 -0.180 0.000 1.392 297 I CB -0.406 37.482 38.000 -0.187 0.000 1.065 297 I HN 0.414 nan 8.210 nan 0.000 0.418 298 A N 0.686 123.329 122.820 -0.295 0.000 1.908 298 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 298 A C 2.445 179.809 177.584 -0.366 0.000 1.181 298 A CA 1.900 53.730 52.037 -0.345 0.000 0.627 298 A CB -0.906 17.841 19.000 -0.422 0.000 0.818 298 A HN 0.249 nan 8.150 nan 0.000 0.445 299 V N -0.227 119.423 119.914 -0.440 0.000 2.323 299 V HA -0.156 3.964 4.120 -0.000 0.000 0.244 299 V C 3.173 179.163 176.094 -0.174 0.000 1.041 299 V CA 2.663 64.770 62.300 -0.322 0.000 1.025 299 V CB -1.678 29.952 31.823 -0.322 0.000 0.656 299 V HN 0.725 nan 8.190 nan 0.000 0.451 300 T N -0.101 114.359 114.554 -0.156 0.000 2.708 300 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 300 T C 1.545 176.192 174.700 -0.088 0.000 1.037 300 T CA 1.821 63.859 62.100 -0.103 0.000 1.146 300 T CB -0.389 68.425 68.868 -0.091 0.000 0.865 300 T HN 0.399 nan 8.240 nan 0.000 0.435 301 N N 1.000 119.638 118.700 -0.104 0.000 2.268 301 N HA 0.080 4.820 4.740 -0.000 0.000 0.204 301 N C -0.485 174.974 175.510 -0.085 0.000 1.124 301 N CA 0.040 53.039 53.050 -0.085 0.000 0.838 301 N CB 0.407 38.843 38.487 -0.085 0.000 0.994 301 N HN 0.519 nan 8.380 nan 0.000 0.489 302 K N 0.876 121.221 120.400 -0.093 0.000 3.730 302 K HA -0.173 4.147 4.320 -0.000 0.000 0.276 302 K C 0.738 177.295 176.600 -0.072 0.000 0.904 302 K CA 0.044 56.290 56.287 -0.068 0.000 0.741 302 K CB -1.370 31.108 32.500 -0.035 0.000 1.542 302 K HN 0.271 nan 8.250 nan 0.000 0.446 303 L N -1.116 120.038 121.223 -0.115 0.000 2.127 303 L HA 0.005 4.345 4.340 -0.000 0.000 0.203 303 L C 1.346 178.145 176.870 -0.117 0.000 1.080 303 L CA 0.899 55.653 54.840 -0.145 0.000 0.768 303 L CB 0.037 41.959 42.059 -0.228 0.000 0.924 303 L HN 0.678 nan 8.230 nan 0.000 0.444 304 C N -3.542 115.732 119.300 -0.044 0.000 3.236 304 C HA 0.403 4.863 4.460 -0.000 0.000 0.312 304 C C 1.052 176.133 174.990 0.152 0.000 1.374 304 C CA -0.866 58.185 59.018 0.056 0.000 1.455 304 C CB 1.866 29.657 27.740 0.085 0.000 1.834 304 C HN 0.212 nan 8.230 nan 0.000 0.460 305 Q N 1.033 120.924 119.800 0.152 0.000 2.302 305 Q HA 0.195 4.535 4.340 -0.000 0.000 0.202 305 Q C 0.707 176.784 176.000 0.129 0.000 0.936 305 Q CA 1.349 57.232 55.803 0.133 0.000 0.886 305 Q CB 0.218 29.022 28.738 0.110 0.000 0.986 305 Q HN 1.076 nan 8.270 nan 0.000 0.487 306 S N -0.559 115.243 115.700 0.170 0.000 2.622 306 S HA 0.581 5.051 4.470 -0.000 0.000 0.275 306 S C -1.284 173.452 174.600 0.227 0.000 1.112 306 S CA -1.082 57.189 58.200 0.119 0.000 0.837 306 S CB 0.881 64.110 63.200 0.048 0.000 1.082 306 S HN 0.234 nan 8.310 nan 0.000 0.456 307 F N -0.289 119.749 119.950 0.147 0.000 2.665 307 F HA 0.835 5.362 4.527 -0.000 0.000 0.308 307 F C -1.451 174.506 175.800 0.261 0.000 1.112 307 F CA -0.680 57.423 58.000 0.172 0.000 0.972 307 F CB 1.191 40.255 39.000 0.106 0.000 1.295 307 F HN 1.012 nan 8.300 nan 0.000 0.440 308 Q N 1.664 121.862 119.800 0.664 0.000 2.416 308 Q HA 0.636 4.976 4.340 -0.000 0.000 0.281 308 Q C -1.668 174.752 176.000 0.701 0.000 1.067 308 Q CA -1.009 55.142 55.803 0.579 0.000 0.809 308 Q CB 2.413 31.458 28.738 0.512 0.000 1.418 308 Q HN 0.885 nan 8.270 nan 0.000 0.411 309 T N 1.236 116.093 114.554 0.504 0.000 2.943 309 T HA 0.826 5.176 4.350 -0.000 0.000 0.284 309 T C -1.356 173.565 174.700 0.368 0.000 1.015 309 T CA -0.411 61.913 62.100 0.372 0.000 1.042 309 T CB 0.555 69.543 68.868 0.201 0.000 1.055 309 T HN 0.550 nan 8.240 nan 0.000 0.500 310 F N -0.010 119.951 119.950 0.018 0.000 2.708 310 F HA 0.608 5.134 4.527 -0.000 0.000 0.309 310 F C -0.322 175.400 175.800 -0.132 0.000 1.120 310 F CA -0.989 57.002 58.000 -0.014 0.000 0.978 310 F CB 1.259 40.333 39.000 0.124 0.000 1.283 310 F HN 0.362 nan 8.300 nan 0.000 0.439 311 S N 3.031 118.728 115.700 -0.004 0.000 2.592 311 S HA 0.450 4.920 4.470 -0.000 0.000 0.243 311 S C -0.135 174.474 174.600 0.016 0.000 1.160 311 S CA -0.461 57.726 58.200 -0.022 0.000 1.145 311 S CB -0.740 62.471 63.200 0.017 0.000 0.909 311 S HN 0.552 nan 8.310 nan 0.000 0.487 312 I N 3.175 123.865 120.570 0.200 0.000 2.919 312 I HA -0.066 4.104 4.170 -0.000 0.000 0.299 312 I C 0.773 176.797 176.117 -0.155 0.000 1.221 312 I CA 0.056 61.386 61.300 0.050 0.000 1.424 312 I CB -0.366 37.781 38.000 0.246 0.000 1.358 312 I HN 0.490 nan 8.210 nan 0.000 0.551 313 C N 5.111 124.078 119.300 -0.555 0.000 2.779 313 C HA 0.802 5.262 4.460 -0.000 0.000 0.314 313 C C -0.462 173.905 174.990 -1.039 0.000 1.231 313 C CA -1.073 57.498 59.018 -0.745 0.000 1.652 313 C CB 1.161 28.307 27.740 -0.990 0.000 2.198 313 C HN 0.654 nan 8.230 nan 0.000 0.483 314 Y N -0.033 120.097 120.300 -0.283 0.000 2.833 314 Y HA 0.519 5.068 4.550 -0.000 0.000 0.319 314 Y C 2.023 178.054 175.900 0.218 0.000 1.254 314 Y CA 0.015 58.156 58.100 0.068 0.000 1.138 314 Y CB 0.945 39.445 38.460 0.067 0.000 1.352 314 Y HN 0.815 nan 8.280 nan 0.000 0.546 315 S N 0.513 116.533 115.700 0.532 0.000 2.359 315 S HA -0.260 4.210 4.470 -0.000 0.000 0.222 315 S C 0.832 175.591 174.600 0.266 0.000 1.038 315 S CA 2.271 60.712 58.200 0.401 0.000 1.051 315 S CB -0.495 62.866 63.200 0.268 0.000 0.944 315 S HN 0.751 nan 8.310 nan 0.000 0.433 316 E N -0.054 120.261 120.200 0.191 0.000 2.660 316 E HA 0.465 4.815 4.350 -0.000 0.000 0.216 316 E C 0.441 177.110 176.600 0.114 0.000 0.986 316 E CA 0.041 56.523 56.400 0.136 0.000 1.037 316 E CB 0.266 30.027 29.700 0.102 0.000 1.041 316 E HN 0.448 nan 8.360 nan 0.000 0.480 317 T N -1.633 113.003 114.554 0.137 0.000 2.584 317 T HA 0.804 5.154 4.350 -0.000 0.000 0.273 317 T C -0.932 173.890 174.700 0.204 0.000 0.978 317 T CA -0.127 62.065 62.100 0.153 0.000 1.159 317 T CB 1.121 70.081 68.868 0.152 0.000 1.556 317 T HN 0.579 nan 8.240 nan 0.000 0.472 318 G N -0.045 108.961 108.800 0.344 0.000 2.350 318 G HA2 0.385 4.345 3.960 -0.000 0.000 0.304 318 G HA3 0.385 4.345 3.960 -0.000 0.000 0.304 318 G C -2.328 172.750 174.900 0.297 0.000 1.421 318 G CA -0.731 44.586 45.100 0.363 0.000 0.934 318 G HN 0.769 nan 8.290 nan 0.000 0.632 319 L N 0.600 121.988 121.223 0.275 0.000 2.377 319 L HA 0.542 4.881 4.340 -0.000 0.000 0.270 319 L C -0.970 175.984 176.870 0.140 0.000 0.991 319 L CA -0.594 54.366 54.840 0.200 0.000 0.851 319 L CB 1.803 44.056 42.059 0.324 0.000 1.218 319 L HN 0.516 nan 8.230 nan 0.000 0.420 320 F N 3.039 122.892 119.950 -0.161 0.000 2.385 320 F HA 0.783 5.310 4.527 -0.000 0.000 0.360 320 F C 0.457 176.084 175.800 -0.287 0.000 1.122 320 F CA 0.093 57.919 58.000 -0.290 0.000 1.090 320 F CB 1.212 40.024 39.000 -0.313 0.000 1.150 320 F HN 0.456 nan 8.300 nan 0.000 0.472 321 G N 4.471 112.696 108.800 -0.958 0.000 2.694 321 G HA2 0.529 4.489 3.960 -0.000 0.000 0.246 321 G HA3 0.529 4.489 3.960 -0.000 0.000 0.246 321 G C -1.715 172.797 174.900 -0.647 0.000 1.205 321 G CA -0.208 44.645 45.100 -0.412 0.000 0.891 321 G HN 0.847 nan 8.290 nan 0.000 0.515 322 F N -1.891 117.979 119.950 -0.133 0.000 2.741 322 F HA 0.832 5.359 4.527 -0.000 0.000 0.311 322 F C -1.942 174.165 175.800 0.512 0.000 1.149 322 F CA -2.096 56.063 58.000 0.266 0.000 0.930 322 F CB 1.542 40.508 39.000 -0.056 0.000 1.312 322 F HN 0.824 nan 8.300 nan 0.000 0.450 323 Y N 3.052 123.791 120.300 0.733 0.000 2.470 323 Y HA 0.737 5.287 4.550 -0.000 0.000 0.341 323 Y C -2.063 174.126 175.900 0.482 0.000 1.021 323 Y CA -2.117 56.192 58.100 0.348 0.000 1.025 323 Y CB 1.856 40.380 38.460 0.107 0.000 1.266 323 Y HN 0.853 nan 8.280 nan 0.000 0.448 324 F N 3.693 123.458 119.950 -0.309 0.000 2.626 324 F HA 0.878 5.405 4.527 -0.000 0.000 0.311 324 F C -2.175 173.351 175.800 -0.456 0.000 1.088 324 F CA -1.646 56.157 58.000 -0.327 0.000 0.949 324 F CB 1.019 40.020 39.000 0.001 0.000 1.322 324 F HN 0.278 nan 8.300 nan 0.000 0.461 325 V N 1.265 121.229 119.914 0.084 0.000 2.555 325 V HA 0.840 4.960 4.120 -0.000 0.000 0.302 325 V C 0.202 176.455 176.094 0.265 0.000 1.038 325 V CA -0.087 62.328 62.300 0.192 0.000 0.887 325 V CB 0.830 32.786 31.823 0.221 0.000 0.991 325 V HN 1.439 nan 8.190 nan 0.000 0.434 326 C N 2.325 121.754 119.300 0.216 0.000 3.307 326 C HA 0.633 5.093 4.460 -0.000 0.000 0.333 326 C C -0.425 174.619 174.990 0.090 0.000 1.291 326 C CA -0.841 58.271 59.018 0.156 0.000 1.273 326 C CB 1.310 29.154 27.740 0.173 0.000 1.580 326 C HN 0.760 nan 8.230 nan 0.000 0.481 327 D N 1.435 121.869 120.400 0.057 0.000 2.423 327 D HA 0.090 4.730 4.640 -0.000 0.000 0.238 327 D C 1.298 177.620 176.300 0.036 0.000 1.142 327 D CA 0.298 54.319 54.000 0.034 0.000 0.884 327 D CB 1.053 41.866 40.800 0.023 0.000 1.199 327 D HN 0.740 nan 8.370 nan 0.000 0.438 328 R N 1.302 121.816 120.500 0.024 0.000 2.174 328 R HA -0.206 4.134 4.340 -0.000 0.000 0.253 328 R C 1.653 177.969 176.300 0.027 0.000 1.165 328 R CA 1.483 57.598 56.100 0.025 0.000 0.984 328 R CB 0.065 30.374 30.300 0.015 0.000 0.873 328 R HN 0.387 nan 8.270 nan 0.000 0.456 329 M N -0.361 119.250 119.600 0.018 0.000 2.388 329 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 329 M C 1.735 178.037 176.300 0.003 0.000 1.088 329 M CA 1.155 56.460 55.300 0.009 0.000 1.134 329 M CB -0.033 32.568 32.600 0.001 0.000 1.384 329 M HN 0.159 nan 8.290 nan 0.000 0.447 330 S N -0.877 114.824 115.700 0.002 0.000 2.568 330 S HA 0.267 4.737 4.470 -0.000 0.000 0.232 330 S C 1.569 176.150 174.600 -0.032 0.000 0.975 330 S CA -0.379 57.806 58.200 -0.025 0.000 0.949 330 S CB -0.532 62.639 63.200 -0.048 0.000 0.829 330 S HN 0.341 nan 8.310 nan 0.000 0.479 331 I N 2.091 122.684 120.570 0.039 0.000 2.087 331 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 331 I C 2.567 178.720 176.117 0.060 0.000 1.054 331 I CA 2.140 63.515 61.300 0.126 0.000 1.311 331 I CB -0.628 37.479 38.000 0.179 0.000 1.024 331 I HN 0.346 nan 8.210 nan 0.000 0.402 332 D N 1.115 121.542 120.400 0.045 0.000 2.095 332 D HA -0.237 4.403 4.640 -0.000 0.000 0.192 332 D C 1.706 178.021 176.300 0.026 0.000 0.990 332 D CA 2.017 56.040 54.000 0.040 0.000 0.836 332 D CB -0.124 40.682 40.800 0.011 0.000 0.979 332 D HN 0.220 nan 8.370 nan 0.000 0.447 333 D N -0.974 119.428 120.400 0.004 0.000 2.170 333 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 333 D C 1.806 178.074 176.300 -0.053 0.000 1.004 333 D CA 1.341 55.369 54.000 0.046 0.000 0.860 333 D CB -0.257 40.540 40.800 -0.005 0.000 0.931 333 D HN 0.218 nan 8.370 nan 0.000 0.448 334 M N -0.360 119.105 119.600 -0.226 0.000 2.065 334 M HA -0.136 4.344 4.480 -0.000 0.000 0.259 334 M C 1.960 177.955 176.300 -0.508 0.000 1.071 334 M CA 1.470 56.460 55.300 -0.517 0.000 1.109 334 M CB -0.507 31.546 32.600 -0.912 0.000 1.313 334 M HN 0.095 nan 8.290 nan 0.000 0.408 335 M N -0.274 119.163 119.600 -0.271 0.000 2.065 335 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 335 M C 1.914 178.204 176.300 -0.017 0.000 1.071 335 M CA 1.986 57.309 55.300 0.040 0.000 1.109 335 M CB -1.055 31.682 32.600 0.228 0.000 1.313 335 M HN 0.428 nan 8.290 nan 0.000 0.408 336 F N 0.190 120.077 119.950 -0.105 0.000 2.043 336 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 336 F C 1.957 177.679 175.800 -0.130 0.000 1.121 336 F CA 2.361 60.304 58.000 -0.094 0.000 1.199 336 F CB -1.163 37.785 39.000 -0.087 0.000 0.968 336 F HN 0.054 nan 8.300 nan 0.000 0.478 337 V N 0.759 120.374 119.914 -0.499 0.000 2.392 337 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 337 V C 2.889 178.650 176.094 -0.556 0.000 1.059 337 V CA 2.074 64.005 62.300 -0.614 0.000 1.051 337 V CB -1.866 29.732 31.823 -0.374 0.000 0.658 337 V HN 0.568 nan 8.190 nan 0.000 0.455 338 L N -0.824 120.057 121.223 -0.569 0.000 2.044 338 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 338 L C 2.418 178.936 176.870 -0.587 0.000 1.075 338 L CA 2.534 56.929 54.840 -0.742 0.000 0.747 338 L CB -1.456 39.932 42.059 -1.117 0.000 0.903 338 L HN 0.431 nan 8.230 nan 0.000 0.435 339 Q N -0.203 119.390 119.800 -0.344 0.000 2.234 339 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 339 Q C 2.319 178.294 176.000 -0.042 0.000 0.980 339 Q CA 1.524 57.271 55.803 -0.094 0.000 0.869 339 Q CB -0.432 28.329 28.738 0.038 0.000 0.912 339 Q HN 0.753 nan 8.270 nan 0.000 0.436 340 G N 0.013 108.692 108.800 -0.202 0.000 2.402 340 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.216 340 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.216 340 G C 1.293 176.153 174.900 -0.067 0.000 1.162 340 G CA 0.357 45.381 45.100 -0.128 0.000 0.777 340 G HN 0.264 nan 8.290 nan 0.000 0.539 341 Q N -0.535 119.170 119.800 -0.159 0.000 2.226 341 Q HA -0.085 4.254 4.340 -0.000 0.000 0.204 341 Q C 2.252 178.297 176.000 0.074 0.000 0.975 341 Q CA 0.687 56.428 55.803 -0.102 0.000 0.866 341 Q CB -0.277 28.337 28.738 -0.206 0.000 0.915 341 Q HN 0.656 nan 8.270 nan 0.000 0.440 342 W N 0.601 121.861 121.300 -0.066 0.000 2.355 342 W HA -0.080 4.580 4.660 -0.000 0.000 0.309 342 W C 2.083 178.579 176.519 -0.039 0.000 1.206 342 W CA 0.716 58.075 57.345 0.022 0.000 1.284 342 W CB -0.540 29.003 29.460 0.138 0.000 1.145 342 W HN 0.141 nan 8.180 nan 0.000 0.502 343 M N -0.381 119.311 119.600 0.154 0.000 2.065 343 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 343 M C 2.139 178.198 176.300 -0.401 0.000 1.071 343 M CA 1.668 56.899 55.300 -0.116 0.000 1.109 343 M CB -1.900 30.574 32.600 -0.209 0.000 1.313 343 M HN 0.029 nan 8.290 nan 0.000 0.408 344 R N 0.276 120.530 120.500 -0.411 0.000 2.153 344 R HA -0.230 4.110 4.340 -0.000 0.000 0.252 344 R C 2.191 178.337 176.300 -0.256 0.000 1.158 344 R CA 1.617 57.475 56.100 -0.404 0.000 0.975 344 R CB -0.463 29.724 30.300 -0.189 0.000 0.871 344 R HN 0.240 nan 8.270 nan 0.000 0.450 345 L N 0.567 121.715 121.223 -0.125 0.000 2.046 345 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 345 L C 1.887 178.694 176.870 -0.107 0.000 1.077 345 L CA 1.867 56.670 54.840 -0.062 0.000 0.747 345 L CB -0.347 41.743 42.059 0.051 0.000 0.896 345 L HN 0.540 nan 8.230 nan 0.000 0.432 346 C N -4.122 115.092 119.300 -0.144 0.000 2.881 346 C HA 0.448 4.908 4.460 -0.000 0.000 0.290 346 C C 1.720 176.562 174.990 -0.248 0.000 1.362 346 C CA 0.066 58.984 59.018 -0.165 0.000 1.757 346 C CB -1.338 26.322 27.740 -0.134 0.000 2.265 346 C HN 0.569 nan 8.230 nan 0.000 0.600 347 T N 0.280 114.643 114.554 -0.318 0.000 3.048 347 T HA 0.199 4.549 4.350 -0.000 0.000 0.254 347 T C 0.874 175.384 174.700 -0.317 0.000 0.942 347 T CA 1.215 63.076 62.100 -0.397 0.000 0.931 347 T CB -0.010 68.433 68.868 -0.708 0.000 1.220 347 T HN 0.703 nan 8.240 nan 0.000 0.503 348 S N 0.723 116.246 115.700 -0.294 0.000 2.745 348 S HA 0.389 4.859 4.470 -0.000 0.000 0.232 348 S C -0.396 174.130 174.600 -0.124 0.000 0.804 348 S CA -0.662 57.430 58.200 -0.181 0.000 1.071 348 S CB -0.805 62.289 63.200 -0.176 0.000 1.480 348 S HN 0.500 nan 8.310 nan 0.000 0.467 349 I N 3.286 123.790 120.570 -0.110 0.000 2.638 349 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 349 I C 0.390 176.480 176.117 -0.046 0.000 1.088 349 I CA 0.102 61.359 61.300 -0.070 0.000 1.397 349 I CB 1.317 39.281 38.000 -0.060 0.000 1.414 349 I HN 0.636 nan 8.210 nan 0.000 0.566 350 S N 5.472 121.154 115.700 -0.030 0.000 2.681 350 S HA 0.365 4.835 4.470 -0.000 0.000 0.299 350 S C 0.685 175.278 174.600 -0.012 0.000 1.113 350 S CA -0.752 57.436 58.200 -0.019 0.000 1.013 350 S CB 1.829 65.021 63.200 -0.013 0.000 1.076 350 S HN 0.672 nan 8.310 nan 0.000 0.534 351 E N 1.338 121.533 120.200 -0.008 0.000 2.051 351 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 351 E C 2.112 178.712 176.600 0.001 0.000 0.991 351 E CA 1.426 57.825 56.400 -0.003 0.000 0.799 351 E CB -0.820 28.879 29.700 -0.001 0.000 0.748 351 E HN 0.711 nan 8.360 nan 0.000 0.449 352 S N 0.741 116.442 115.700 0.000 0.000 2.389 352 S HA -0.265 4.205 4.470 -0.000 0.000 0.231 352 S C 1.780 176.383 174.600 0.004 0.000 1.052 352 S CA 1.860 60.061 58.200 0.002 0.000 1.053 352 S CB -0.056 63.145 63.200 0.001 0.000 0.886 352 S HN 0.296 nan 8.310 nan 0.000 0.456 353 E N 0.300 120.501 120.200 0.001 0.000 2.006 353 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 353 E C 2.372 178.980 176.600 0.013 0.000 0.993 353 E CA 1.558 57.960 56.400 0.003 0.000 0.808 353 E CB -0.569 29.130 29.700 -0.002 0.000 0.764 353 E HN 0.618 nan 8.360 nan 0.000 0.449 354 V N 0.797 120.718 119.914 0.012 0.000 2.278 354 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 354 V C 2.409 178.518 176.094 0.025 0.000 1.062 354 V CA 1.859 64.171 62.300 0.019 0.000 1.038 354 V CB -0.996 30.834 31.823 0.010 0.000 0.646 354 V HN 0.179 nan 8.190 nan 0.000 0.447 355 L N 0.761 121.995 121.223 0.018 0.000 1.991 355 L HA -0.254 4.086 4.340 -0.000 0.000 0.221 355 L C 2.807 179.694 176.870 0.029 0.000 1.079 355 L CA 2.978 57.830 54.840 0.019 0.000 0.778 355 L CB -0.916 41.151 42.059 0.013 0.000 0.893 355 L HN 0.444 nan 8.230 nan 0.000 0.437 356 R N -0.920 119.598 120.500 0.030 0.000 2.066 356 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 356 R C 2.212 178.562 176.300 0.084 0.000 1.131 356 R CA 1.368 57.495 56.100 0.045 0.000 0.955 356 R CB -0.958 29.356 30.300 0.024 0.000 0.851 356 R HN 0.584 nan 8.270 nan 0.000 0.432 357 G N 1.569 110.412 108.800 0.072 0.000 2.631 357 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.219 357 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.219 357 G C 1.201 176.179 174.900 0.130 0.000 1.214 357 G CA 1.532 46.699 45.100 0.111 0.000 0.785 357 G HN 0.359 nan 8.290 nan 0.000 0.596 358 K N 0.272 120.715 120.400 0.071 0.000 1.980 358 K HA -0.186 4.134 4.320 -0.000 0.000 0.223 358 K C 2.457 179.084 176.600 0.044 0.000 1.052 358 K CA 1.568 57.881 56.287 0.044 0.000 0.974 358 K CB -0.427 32.092 32.500 0.030 0.000 0.734 358 K HN 0.177 nan 8.250 nan 0.000 0.447 359 N N 0.637 119.365 118.700 0.047 0.000 2.049 359 N HA -0.242 4.498 4.740 -0.000 0.000 0.198 359 N C 1.721 177.263 175.510 0.054 0.000 1.030 359 N CA 1.553 54.622 53.050 0.032 0.000 0.870 359 N CB -0.644 37.860 38.487 0.028 0.000 1.045 359 N HN 0.154 nan 8.380 nan 0.000 0.434 360 F N 1.774 121.712 119.950 -0.021 0.000 2.120 360 F HA -0.154 4.372 4.527 -0.000 0.000 0.300 360 F C 2.332 178.114 175.800 -0.029 0.000 1.095 360 F CA 1.071 59.061 58.000 -0.018 0.000 1.249 360 F CB -0.631 38.364 39.000 -0.007 0.000 0.995 360 F HN 0.024 nan 8.300 nan 0.000 0.480 361 L N 0.165 121.285 121.223 -0.173 0.000 1.976 361 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 361 L C 2.690 179.409 176.870 -0.251 0.000 1.071 361 L CA 1.683 56.357 54.840 -0.277 0.000 0.746 361 L CB -0.483 41.497 42.059 -0.132 0.000 0.890 361 L HN 0.039 nan 8.230 nan 0.000 0.432 362 R N -0.308 120.118 120.500 -0.124 0.000 2.226 362 R HA -0.247 4.093 4.340 -0.000 0.000 0.246 362 R C 1.854 178.107 176.300 -0.078 0.000 1.161 362 R CA 1.728 57.793 56.100 -0.059 0.000 0.997 362 R CB -0.474 29.830 30.300 0.006 0.000 0.870 362 R HN 0.438 nan 8.270 nan 0.000 0.465 363 N N -0.217 118.391 118.700 -0.153 0.000 2.333 363 N HA -0.018 4.722 4.740 -0.000 0.000 0.178 363 N C 1.335 176.735 175.510 -0.184 0.000 1.018 363 N CA 1.117 54.083 53.050 -0.140 0.000 0.882 363 N CB 0.142 38.551 38.487 -0.130 0.000 0.984 363 N HN 0.215 nan 8.380 nan 0.000 0.434 364 A N 0.622 123.249 122.820 -0.321 0.000 1.943 364 A HA 0.102 4.422 4.320 -0.000 0.000 0.213 364 A C 1.973 179.426 177.584 -0.218 0.000 1.181 364 A CA 0.329 52.189 52.037 -0.295 0.000 0.653 364 A CB -0.742 17.986 19.000 -0.453 0.000 0.833 364 A HN 0.355 nan 8.150 nan 0.000 0.451 365 L N 0.535 121.616 121.223 -0.236 0.000 2.034 365 L HA -0.195 4.145 4.340 -0.000 0.000 0.217 365 L C 2.260 179.133 176.870 0.007 0.000 1.077 365 L CA 2.484 57.226 54.840 -0.163 0.000 0.769 365 L CB -0.944 41.048 42.059 -0.113 0.000 0.890 365 L HN 0.252 nan 8.230 nan 0.000 0.435 366 V N -0.619 119.303 119.914 0.014 0.000 2.239 366 V HA -0.184 3.935 4.120 -0.000 0.000 0.242 366 V C 2.594 178.730 176.094 0.069 0.000 1.038 366 V CA 1.744 64.082 62.300 0.062 0.000 1.002 366 V CB -0.488 31.371 31.823 0.059 0.000 0.641 366 V HN 0.526 nan 8.190 nan 0.000 0.449 367 S N -1.741 113.982 115.700 0.038 0.000 2.641 367 S HA -0.174 4.295 4.470 -0.000 0.000 0.239 367 S C 1.725 176.389 174.600 0.107 0.000 0.972 367 S CA 0.725 58.955 58.200 0.050 0.000 0.954 367 S CB -0.823 62.388 63.200 0.019 0.000 0.767 367 S HN 0.712 nan 8.310 nan 0.000 0.539 368 H N -0.140 118.923 119.070 -0.011 0.000 2.436 368 H HA 0.192 4.747 4.556 -0.000 0.000 0.294 368 H C 0.159 175.492 175.328 0.008 0.000 1.048 368 H CA 0.687 56.733 56.048 -0.003 0.000 1.353 368 H CB 0.229 29.994 29.762 0.004 0.000 1.414 368 H HN 0.326 nan 8.280 nan 0.000 0.536 369 L N 1.977 123.263 121.223 0.105 0.000 2.701 369 L HA 0.153 4.493 4.340 -0.000 0.000 0.237 369 L C -0.845 176.041 176.870 0.027 0.000 1.204 369 L CA -0.254 54.606 54.840 0.033 0.000 1.109 369 L CB 0.727 42.813 42.059 0.045 0.000 1.409 369 L HN 0.070 nan 8.230 nan 0.000 0.428 370 D N 1.918 122.329 120.400 0.019 0.000 2.514 370 D HA 0.564 5.204 4.640 -0.000 0.000 0.267 370 D C 0.320 176.625 176.300 0.009 0.000 1.165 370 D CA 0.238 54.250 54.000 0.019 0.000 0.958 370 D CB 0.704 41.520 40.800 0.027 0.000 0.992 370 D HN 0.512 nan 8.370 nan 0.000 0.506 371 G N 0.619 109.421 108.800 0.004 0.000 2.354 371 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.582 371 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.582 371 G C 0.901 175.796 174.900 -0.008 0.000 1.316 371 G CA -0.096 45.004 45.100 0.000 0.000 0.995 371 G HN 0.287 nan 8.290 nan 0.000 0.573 372 T N -2.298 112.252 114.554 -0.006 0.000 2.639 372 T HA -0.075 4.275 4.350 -0.000 0.000 0.261 372 T C 2.427 177.118 174.700 -0.015 0.000 1.053 372 T CA 3.139 65.235 62.100 -0.007 0.000 1.158 372 T CB -1.252 67.617 68.868 0.002 0.000 0.863 372 T HN 1.139 nan 8.240 nan 0.000 0.413 373 T N 3.822 118.368 114.554 -0.014 0.000 2.565 373 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 373 T C -0.196 174.461 174.700 -0.070 0.000 1.082 373 T CA 2.131 64.198 62.100 -0.055 0.000 1.173 373 T CB -1.797 67.041 68.868 -0.049 0.000 0.864 373 T HN 0.477 nan 8.240 nan 0.000 0.425 374 P HA -0.094 nan 4.420 nan 0.000 0.216 374 P C 1.737 178.970 177.300 -0.111 0.000 1.157 374 P CA 1.132 64.181 63.100 -0.085 0.000 0.880 374 P CB -0.399 31.262 31.700 -0.063 0.000 0.791 375 V N 0.401 120.269 119.914 -0.077 0.000 2.282 375 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 375 V C 3.088 179.105 176.094 -0.128 0.000 1.057 375 V CA 2.308 64.559 62.300 -0.082 0.000 1.032 375 V CB -1.682 30.110 31.823 -0.051 0.000 0.645 375 V HN 0.271 nan 8.190 nan 0.000 0.447 376 C N 0.242 119.482 119.300 -0.101 0.000 2.413 376 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 376 C C 2.889 177.658 174.990 -0.368 0.000 1.236 376 C CA 1.828 60.778 59.018 -0.113 0.000 1.735 376 C CB -0.884 26.889 27.740 0.056 0.000 2.031 376 C HN 0.729 nan 8.230 nan 0.000 0.474 377 E N 0.794 120.803 120.200 -0.319 0.000 2.171 377 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 377 E C 1.347 177.581 176.600 -0.610 0.000 0.997 377 E CA 2.320 58.369 56.400 -0.585 0.000 0.810 377 E CB -0.384 29.242 29.700 -0.123 0.000 0.738 377 E HN 0.740 nan 8.360 nan 0.000 0.467 378 D N -0.870 119.307 120.400 -0.372 0.000 2.149 378 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 378 D C 1.857 177.994 176.300 -0.271 0.000 0.967 378 D CA 1.168 55.022 54.000 -0.244 0.000 0.848 378 D CB -0.013 40.732 40.800 -0.092 0.000 0.998 378 D HN 0.217 nan 8.370 nan 0.000 0.474 379 I N 1.030 121.422 120.570 -0.297 0.000 2.151 379 I HA -0.216 3.953 4.170 -0.000 0.000 0.243 379 I C 2.522 178.412 176.117 -0.379 0.000 1.080 379 I CA 1.467 62.607 61.300 -0.266 0.000 1.339 379 I CB -0.739 37.126 38.000 -0.224 0.000 1.039 379 I HN 0.072 nan 8.210 nan 0.000 0.409 380 G N 0.761 109.129 108.800 -0.719 0.000 2.545 380 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 380 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 380 G C 1.762 176.354 174.900 -0.513 0.000 1.218 380 G CA 0.922 45.435 45.100 -0.978 0.000 0.787 380 G HN 0.281 nan 8.290 nan 0.000 0.571 381 R N 0.123 120.363 120.500 -0.433 0.000 2.088 381 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 381 R C 2.493 178.654 176.300 -0.232 0.000 1.136 381 R CA 1.519 57.540 56.100 -0.131 0.000 0.926 381 R CB -0.563 29.647 30.300 -0.150 0.000 0.837 381 R HN 0.366 nan 8.270 nan 0.000 0.429 382 E N 0.749 120.855 120.200 -0.155 0.000 2.103 382 E HA -0.263 4.086 4.350 -0.000 0.000 0.229 382 E C 1.891 178.464 176.600 -0.044 0.000 1.061 382 E CA 2.059 58.463 56.400 0.007 0.000 0.916 382 E CB -0.494 29.205 29.700 -0.002 0.000 0.806 382 E HN 0.204 nan 8.360 nan 0.000 0.489 383 L N -0.139 121.030 121.223 -0.089 0.000 1.978 383 L HA -0.258 4.082 4.340 -0.000 0.000 0.218 383 L C 2.726 179.539 176.870 -0.095 0.000 1.075 383 L CA 1.461 56.255 54.840 -0.075 0.000 0.767 383 L CB -0.655 41.353 42.059 -0.086 0.000 0.890 383 L HN 0.267 nan 8.230 nan 0.000 0.434 384 L N -0.582 120.553 121.223 -0.148 0.000 2.051 384 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 384 L C 2.596 179.359 176.870 -0.178 0.000 1.076 384 L CA 2.269 57.009 54.840 -0.167 0.000 0.758 384 L CB -0.323 41.584 42.059 -0.253 0.000 0.890 384 L HN 0.602 nan 8.230 nan 0.000 0.433 385 T N -5.937 108.440 114.554 -0.294 0.000 3.071 385 T HA -0.037 4.313 4.350 -0.000 0.000 0.239 385 T C 1.523 176.056 174.700 -0.279 0.000 0.997 385 T CA 0.038 61.887 62.100 -0.419 0.000 1.134 385 T CB -0.499 67.709 68.868 -1.100 0.000 0.928 385 T HN 0.101 nan 8.240 nan 0.000 0.453 386 Y N 2.120 122.357 120.300 -0.105 0.000 2.475 386 Y HA 0.437 4.987 4.550 -0.000 0.000 0.289 386 Y C 2.334 178.219 175.900 -0.026 0.000 1.121 386 Y CA 0.167 58.258 58.100 -0.014 0.000 1.257 386 Y CB -0.243 38.204 38.460 -0.021 0.000 1.026 386 Y HN 0.578 nan 8.280 nan 0.000 0.555 387 G N -0.319 108.532 108.800 0.086 0.000 3.047 387 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.203 387 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.203 387 G C 0.756 175.662 174.900 0.010 0.000 1.444 387 G CA 0.066 45.190 45.100 0.040 0.000 1.020 387 G HN 0.297 nan 8.290 nan 0.000 0.563 388 R N 0.967 121.469 120.500 0.004 0.000 3.173 388 R HA 0.860 5.200 4.340 -0.000 0.000 0.225 388 R C -0.013 176.250 176.300 -0.062 0.000 1.587 388 R CA -0.596 55.479 56.100 -0.041 0.000 1.033 388 R CB 0.158 30.420 30.300 -0.062 0.000 1.804 388 R HN 0.521 nan 8.270 nan 0.000 0.526 389 R N 0.398 120.834 120.500 -0.108 0.000 2.486 389 R HA 0.420 4.760 4.340 -0.000 0.000 0.286 389 R C -0.612 175.541 176.300 -0.245 0.000 0.999 389 R CA -0.586 55.428 56.100 -0.143 0.000 0.993 389 R CB 0.513 30.732 30.300 -0.135 0.000 1.084 389 R HN 0.609 nan 8.270 nan 0.000 0.487 390 I N 6.717 127.080 120.570 -0.346 0.000 2.359 390 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 390 I C -2.126 173.665 176.117 -0.544 0.000 1.018 390 I CA -2.510 58.397 61.300 -0.656 0.000 1.173 390 I CB 1.356 38.582 38.000 -1.290 0.000 1.326 390 I HN 0.560 nan 8.210 nan 0.000 0.462 391 P HA 0.167 nan 4.420 nan 0.000 0.271 391 P C 0.996 178.179 177.300 -0.195 0.000 1.216 391 P CA -0.315 62.645 63.100 -0.234 0.000 0.771 391 P CB 1.466 33.055 31.700 -0.184 0.000 0.864 392 L N 1.734 122.929 121.223 -0.047 0.000 2.263 392 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 392 L C 2.456 179.349 176.870 0.039 0.000 1.111 392 L CA 1.556 56.446 54.840 0.084 0.000 0.773 392 L CB -0.800 41.311 42.059 0.087 0.000 0.906 392 L HN 0.524 nan 8.230 nan 0.000 0.439 393 E N 0.308 120.478 120.200 -0.049 0.000 2.208 393 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 393 E C 1.994 178.564 176.600 -0.050 0.000 0.988 393 E CA 0.737 57.101 56.400 -0.061 0.000 0.828 393 E CB 0.249 29.895 29.700 -0.090 0.000 0.763 393 E HN 0.527 nan 8.360 nan 0.000 0.478 394 E N -0.127 120.007 120.200 -0.110 0.000 2.014 394 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 394 E C 1.726 178.328 176.600 0.002 0.000 0.980 394 E CA 0.733 57.047 56.400 -0.144 0.000 0.807 394 E CB -0.306 29.188 29.700 -0.343 0.000 0.770 394 E HN 0.366 nan 8.360 nan 0.000 0.451 395 W N 1.208 122.470 121.300 -0.064 0.000 2.274 395 W HA -0.323 4.337 4.660 -0.000 0.000 0.314 395 W C 2.412 178.916 176.519 -0.026 0.000 1.254 395 W CA 0.865 58.179 57.345 -0.051 0.000 1.265 395 W CB -0.179 29.257 29.460 -0.040 0.000 1.141 395 W HN 0.337 nan 8.180 nan 0.000 0.505 396 E N 1.105 121.449 120.200 0.240 0.000 2.035 396 E HA -0.317 4.032 4.350 -0.000 0.000 0.204 396 E C 1.736 178.408 176.600 0.120 0.000 1.025 396 E CA 2.213 58.706 56.400 0.155 0.000 0.835 396 E CB -0.611 29.150 29.700 0.101 0.000 0.764 396 E HN 0.155 nan 8.360 nan 0.000 0.457 397 E N 0.376 120.626 120.200 0.084 0.000 2.013 397 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 397 E C 2.058 178.705 176.600 0.078 0.000 1.018 397 E CA 1.729 58.165 56.400 0.059 0.000 0.834 397 E CB -0.331 29.383 29.700 0.023 0.000 0.770 397 E HN 0.154 nan 8.360 nan 0.000 0.459 398 R N -0.266 120.296 120.500 0.103 0.000 2.261 398 R HA -0.235 4.105 4.340 -0.000 0.000 0.241 398 R C 2.487 178.846 176.300 0.097 0.000 1.113 398 R CA 2.190 58.366 56.100 0.127 0.000 0.908 398 R CB -1.877 28.586 30.300 0.272 0.000 0.938 398 R HN 0.496 nan 8.270 nan 0.000 0.427 399 L N -2.034 119.253 121.223 0.106 0.000 2.554 399 L HA 0.341 4.681 4.340 -0.000 0.000 0.226 399 L C 1.835 178.733 176.870 0.046 0.000 1.137 399 L CA 1.572 56.442 54.840 0.051 0.000 0.863 399 L CB -0.340 41.725 42.059 0.010 0.000 0.985 399 L HN 0.074 nan 8.230 nan 0.000 0.451 400 A N -0.025 122.831 122.820 0.061 0.000 2.251 400 A HA 0.409 4.729 4.320 -0.000 0.000 0.209 400 A C 1.927 179.535 177.584 0.040 0.000 1.187 400 A CA 0.817 52.887 52.037 0.054 0.000 0.823 400 A CB -0.656 18.387 19.000 0.070 0.000 0.846 400 A HN 0.552 nan 8.150 nan 0.000 0.486 401 E N -0.554 119.668 120.200 0.036 0.000 2.501 401 E HA 0.467 4.817 4.350 -0.000 0.000 0.201 401 E C 0.067 176.679 176.600 0.020 0.000 1.016 401 E CA 0.228 56.644 56.400 0.026 0.000 0.920 401 E CB -0.293 29.422 29.700 0.025 0.000 1.023 401 E HN 0.300 nan 8.360 nan 0.000 0.474 402 V N 3.445 123.371 119.914 0.020 0.000 2.488 402 V HA 0.298 4.418 4.120 -0.000 0.000 0.277 402 V C -0.018 176.081 176.094 0.009 0.000 1.046 402 V CA -0.584 61.724 62.300 0.012 0.000 0.986 402 V CB 1.015 32.844 31.823 0.010 0.000 0.989 402 V HN 0.630 nan 8.190 nan 0.000 0.475 403 D N 4.201 124.603 120.400 0.004 0.000 2.392 403 D HA 0.523 5.162 4.640 -0.000 0.000 0.246 403 D C 0.891 177.188 176.300 -0.005 0.000 1.013 403 D CA -0.115 53.886 54.000 0.001 0.000 0.993 403 D CB 2.314 43.114 40.800 -0.000 0.000 1.219 403 D HN 0.390 nan 8.370 nan 0.000 0.538 404 A N 1.231 124.046 122.820 -0.008 0.000 1.849 404 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 404 A C 2.219 179.789 177.584 -0.024 0.000 1.202 404 A CA 2.470 54.498 52.037 -0.016 0.000 0.629 404 A CB -0.942 18.048 19.000 -0.018 0.000 0.834 404 A HN 0.772 nan 8.150 nan 0.000 0.447 405 R N -1.025 119.461 120.500 -0.023 0.000 2.178 405 R HA -0.253 4.087 4.340 -0.000 0.000 0.257 405 R C 2.229 178.512 176.300 -0.028 0.000 1.163 405 R CA 2.299 58.382 56.100 -0.028 0.000 0.981 405 R CB -0.361 29.926 30.300 -0.021 0.000 0.878 405 R HN 0.655 nan 8.270 nan 0.000 0.454 406 M N -0.171 119.418 119.600 -0.019 0.000 2.132 406 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 406 M C 1.926 178.213 176.300 -0.022 0.000 1.065 406 M CA 1.459 56.750 55.300 -0.015 0.000 1.122 406 M CB 0.138 32.735 32.600 -0.005 0.000 1.365 406 M HN 0.125 nan 8.290 nan 0.000 0.411 407 V N 0.840 120.739 119.914 -0.026 0.000 2.255 407 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 407 V C 2.338 178.399 176.094 -0.056 0.000 1.051 407 V CA 2.149 64.428 62.300 -0.035 0.000 1.018 407 V CB -0.808 31.000 31.823 -0.026 0.000 0.641 407 V HN 0.508 nan 8.190 nan 0.000 0.445 408 R N -0.455 120.007 120.500 -0.063 0.000 2.097 408 R HA -0.258 4.082 4.340 -0.000 0.000 0.236 408 R C 2.348 178.596 176.300 -0.086 0.000 1.135 408 R CA 2.118 58.164 56.100 -0.089 0.000 0.934 408 R CB -0.503 29.741 30.300 -0.094 0.000 0.846 408 R HN 0.451 nan 8.270 nan 0.000 0.431 409 E N 0.020 120.182 120.200 -0.064 0.000 2.095 409 E HA -0.231 4.119 4.350 -0.000 0.000 0.212 409 E C 1.916 178.490 176.600 -0.044 0.000 1.044 409 E CA 1.963 58.332 56.400 -0.052 0.000 0.857 409 E CB -0.337 29.346 29.700 -0.028 0.000 0.764 409 E HN 0.110 nan 8.360 nan 0.000 0.462 410 V N -0.511 119.392 119.914 -0.019 0.000 2.244 410 V HA -0.316 3.803 4.120 -0.000 0.000 0.244 410 V C 2.560 178.653 176.094 -0.000 0.000 1.042 410 V CA 1.824 64.145 62.300 0.035 0.000 1.006 410 V CB -0.646 31.197 31.823 0.033 0.000 0.641 410 V HN 0.451 nan 8.190 nan 0.000 0.446 411 C N 1.075 120.308 119.300 -0.111 0.000 2.385 411 C HA -0.197 4.263 4.460 -0.000 0.000 0.275 411 C C 3.279 178.171 174.990 -0.164 0.000 1.207 411 C CA 1.712 60.599 59.018 -0.217 0.000 1.760 411 C CB -1.283 26.342 27.740 -0.192 0.000 2.051 411 C HN 0.796 nan 8.230 nan 0.000 0.467 412 S N 1.114 116.744 115.700 -0.116 0.000 2.368 412 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 412 S C 1.789 176.348 174.600 -0.068 0.000 1.030 412 S CA 1.741 59.891 58.200 -0.083 0.000 0.999 412 S CB -0.562 62.548 63.200 -0.150 0.000 0.844 412 S HN 0.765 nan 8.310 nan 0.000 0.459 413 K N 0.329 120.661 120.400 -0.114 0.000 2.063 413 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 413 K C 1.446 177.805 176.600 -0.401 0.000 1.048 413 K CA 1.658 57.805 56.287 -0.234 0.000 0.928 413 K CB -0.263 32.079 32.500 -0.263 0.000 0.713 413 K HN 0.559 nan 8.250 nan 0.000 0.442 414 Y N -0.573 119.579 120.300 -0.248 0.000 2.481 414 Y HA 0.196 4.746 4.550 -0.000 0.000 0.258 414 Y C 1.623 177.323 175.900 -0.334 0.000 1.103 414 Y CA 0.013 57.920 58.100 -0.321 0.000 1.287 414 Y CB 0.452 38.619 38.460 -0.487 0.000 1.108 414 Y HN -0.011 nan 8.280 nan 0.000 0.529 415 I N -2.506 117.955 120.570 -0.183 0.000 3.132 415 I HA -0.069 4.101 4.170 -0.000 0.000 0.255 415 I C 0.167 176.286 176.117 0.003 0.000 1.118 415 I CA -0.151 61.026 61.300 -0.204 0.000 1.463 415 I CB -0.175 37.614 38.000 -0.351 0.000 1.356 415 I HN -0.150 nan 8.210 nan 0.000 0.463 416 Y N 4.005 124.262 120.300 -0.072 0.000 2.852 416 Y HA -0.169 4.381 4.550 -0.000 0.000 0.343 416 Y C 0.672 176.608 175.900 0.059 0.000 1.280 416 Y CA 0.506 58.618 58.100 0.020 0.000 1.604 416 Y CB -0.370 38.095 38.460 0.009 0.000 1.216 416 Y HN 0.227 nan 8.280 nan 0.000 0.541 417 D N 2.632 122.862 120.400 -0.283 0.000 2.723 417 D HA -0.220 4.420 4.640 -0.000 0.000 0.236 417 D C -0.900 175.402 176.300 0.004 0.000 1.138 417 D CA 0.728 54.646 54.000 -0.136 0.000 0.676 417 D CB -0.550 40.147 40.800 -0.173 0.000 1.069 417 D HN 0.578 nan 8.370 nan 0.000 0.430 418 Q N -0.589 119.234 119.800 0.039 0.000 2.248 418 Q HA 0.486 4.826 4.340 -0.000 0.000 0.263 418 Q C -0.004 176.078 176.000 0.137 0.000 1.007 418 Q CA -0.450 55.401 55.803 0.079 0.000 0.877 418 Q CB 1.743 30.518 28.738 0.060 0.000 1.315 418 Q HN 0.311 nan 8.270 nan 0.000 0.454 419 C N 3.933 123.344 119.300 0.185 0.000 2.256 419 C HA 0.371 4.831 4.460 -0.000 0.000 0.333 419 C C -1.523 173.651 174.990 0.306 0.000 1.183 419 C CA -1.079 58.083 59.018 0.240 0.000 1.692 419 C CB -0.403 27.461 27.740 0.207 0.000 2.274 419 C HN 0.542 nan 8.230 nan 0.000 0.509 420 P HA 0.339 nan 4.420 nan 0.000 0.274 420 P C -0.831 176.646 177.300 0.296 0.000 1.256 420 P CA -0.005 63.288 63.100 0.321 0.000 0.795 420 P CB 0.992 32.832 31.700 0.235 0.000 1.038 421 A N 0.932 123.904 122.820 0.254 0.000 2.304 421 A HA 0.529 4.849 4.320 -0.000 0.000 0.314 421 A C -0.740 176.891 177.584 0.078 0.000 1.187 421 A CA -0.716 51.381 52.037 0.100 0.000 0.810 421 A CB 0.879 19.905 19.000 0.043 0.000 1.183 421 A HN 0.383 nan 8.150 nan 0.000 0.487 422 V N 1.891 121.850 119.914 0.075 0.000 2.715 422 V HA 0.875 4.995 4.120 -0.000 0.000 0.310 422 V C -0.020 176.078 176.094 0.007 0.000 1.054 422 V CA 0.118 62.432 62.300 0.025 0.000 0.928 422 V CB 1.825 33.683 31.823 0.058 0.000 1.007 422 V HN 1.505 nan 8.190 nan 0.000 0.437 423 A N 3.712 126.521 122.820 -0.017 0.000 2.449 423 A HA 0.944 5.264 4.320 -0.000 0.000 0.302 423 A C -0.292 177.304 177.584 0.020 0.000 1.048 423 A CA -0.058 51.992 52.037 0.022 0.000 0.708 423 A CB 2.054 21.075 19.000 0.034 0.000 1.274 423 A HN 1.632 nan 8.150 nan 0.000 0.410 424 G N 2.387 111.229 108.800 0.070 0.000 2.267 424 G HA2 0.597 4.557 3.960 -0.000 0.000 0.285 424 G HA3 0.597 4.557 3.960 -0.000 0.000 0.285 424 G C -3.548 171.417 174.900 0.109 0.000 1.323 424 G CA -0.849 44.291 45.100 0.067 0.000 1.306 424 G HN 0.473 nan 8.290 nan 0.000 0.617 425 P HA 0.821 nan 4.420 nan 0.000 0.285 425 P C 0.704 178.044 177.300 0.065 0.000 1.285 425 P CA 0.364 63.553 63.100 0.149 0.000 0.854 425 P CB 1.950 33.768 31.700 0.197 0.000 1.180 426 G N 0.571 109.397 108.800 0.043 0.000 2.610 426 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.304 426 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.304 426 G C -2.608 172.298 174.900 0.010 0.000 1.309 426 G CA -0.680 44.420 45.100 -0.001 0.000 0.906 426 G HN 0.495 nan 8.290 nan 0.000 0.521 427 P HA 0.194 nan 4.420 nan 0.000 0.231 427 P C 1.147 178.459 177.300 0.020 0.000 1.756 427 P CA 0.248 63.354 63.100 0.010 0.000 0.990 427 P CB -1.048 30.655 31.700 0.005 0.000 1.973 428 I N -2.787 117.798 120.570 0.026 0.000 3.749 428 I HA 0.147 4.317 4.170 -0.000 0.000 0.314 428 I C 1.545 177.683 176.117 0.035 0.000 1.278 428 I CA -0.112 61.211 61.300 0.037 0.000 1.158 428 I CB -0.550 37.473 38.000 0.039 0.000 1.018 428 I HN -0.001 nan 8.210 nan 0.000 0.435 429 E N 1.710 121.926 120.200 0.026 0.000 2.160 429 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 429 E C 2.001 178.615 176.600 0.023 0.000 0.991 429 E CA 1.197 57.609 56.400 0.021 0.000 0.810 429 E CB 0.027 29.736 29.700 0.015 0.000 0.742 429 E HN 0.750 nan 8.360 nan 0.000 0.466 430 Q N 0.191 120.008 119.800 0.029 0.000 2.472 430 Q HA 0.037 4.377 4.340 -0.000 0.000 0.208 430 Q C 0.464 176.487 176.000 0.038 0.000 0.958 430 Q CA -0.117 55.702 55.803 0.027 0.000 0.932 430 Q CB 0.172 28.925 28.738 0.025 0.000 1.007 430 Q HN 0.262 nan 8.270 nan 0.000 0.508 431 L N 3.405 124.660 121.223 0.052 0.000 2.361 431 L HA 0.257 4.597 4.340 -0.000 0.000 0.278 431 L C -1.985 174.910 176.870 0.043 0.000 1.113 431 L CA -1.754 53.125 54.840 0.065 0.000 0.849 431 L CB 0.714 42.822 42.059 0.082 0.000 1.155 431 L HN 0.067 nan 8.230 nan 0.000 0.452 432 P HA 0.015 nan 4.420 nan 0.000 0.269 432 P C -0.835 176.480 177.300 0.025 0.000 1.215 432 P CA -0.438 62.672 63.100 0.017 0.000 0.780 432 P CB 0.463 32.163 31.700 -0.001 0.000 0.898 433 D N 1.291 121.708 120.400 0.028 0.000 2.341 433 D HA -0.208 4.432 4.640 -0.000 0.000 0.235 433 D C 0.966 177.305 176.300 0.065 0.000 1.265 433 D CA -0.017 54.017 54.000 0.058 0.000 0.888 433 D CB 0.268 41.102 40.800 0.057 0.000 1.192 433 D HN 0.395 nan 8.370 nan 0.000 0.462 434 Y N 1.359 121.659 120.300 0.000 0.000 2.114 434 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 434 Y C 2.163 178.068 175.900 0.008 0.000 1.165 434 Y CA 2.227 60.328 58.100 0.002 0.000 1.148 434 Y CB -0.317 38.139 38.460 -0.008 0.000 0.972 434 Y HN 0.376 nan 8.280 nan 0.000 0.504 435 N N 0.110 118.860 118.700 0.083 0.000 2.036 435 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 435 N C 1.875 177.333 175.510 -0.086 0.000 1.037 435 N CA 1.580 54.641 53.050 0.019 0.000 0.855 435 N CB -0.327 38.201 38.487 0.068 0.000 1.033 435 N HN 0.322 nan 8.380 nan 0.000 0.423 436 R N 1.522 121.984 120.500 -0.064 0.000 2.097 436 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 436 R C 2.309 178.535 176.300 -0.124 0.000 1.135 436 R CA 1.019 57.072 56.100 -0.078 0.000 0.934 436 R CB -1.377 28.895 30.300 -0.047 0.000 0.846 436 R HN 0.513 nan 8.270 nan 0.000 0.431 437 I N -0.898 119.578 120.570 -0.156 0.000 3.334 437 I HA -0.007 4.163 4.170 -0.000 0.000 0.282 437 I C 2.107 178.056 176.117 -0.280 0.000 1.313 437 I CA 0.838 62.036 61.300 -0.169 0.000 1.396 437 I CB -0.049 37.866 38.000 -0.142 0.000 1.054 437 I HN -0.092 nan 8.210 nan 0.000 0.495 438 R N 2.082 122.365 120.500 -0.361 0.000 2.087 438 R HA 0.032 4.372 4.340 -0.000 0.000 0.216 438 R C 2.249 178.433 176.300 -0.192 0.000 1.114 438 R CA 1.762 57.656 56.100 -0.344 0.000 1.002 438 R CB -0.659 29.424 30.300 -0.362 0.000 0.903 438 R HN 0.554 nan 8.270 nan 0.000 0.445 439 S N -0.616 114.953 115.700 -0.218 0.000 2.595 439 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 439 S C 1.735 175.927 174.600 -0.680 0.000 0.974 439 S CA 0.646 58.552 58.200 -0.491 0.000 0.942 439 S CB -0.199 62.818 63.200 -0.304 0.000 0.766 439 S HN 0.408 nan 8.310 nan 0.000 0.536 440 G N 1.005 109.619 108.800 -0.311 0.000 2.744 440 G HA2 0.083 4.043 3.960 -0.000 0.000 0.211 440 G HA3 0.083 4.043 3.960 -0.000 0.000 0.211 440 G C 1.204 176.055 174.900 -0.082 0.000 1.143 440 G CA 0.100 45.105 45.100 -0.158 0.000 0.788 440 G HN 0.409 nan 8.290 nan 0.000 0.534 441 M N 0.305 119.823 119.600 -0.136 0.000 2.506 441 M HA 0.275 4.755 4.480 -0.000 0.000 0.260 441 M C 0.200 176.446 176.300 -0.090 0.000 1.104 441 M CA -0.038 55.259 55.300 -0.005 0.000 1.112 441 M CB -0.646 31.973 32.600 0.030 0.000 1.401 441 M HN 0.328 nan 8.290 nan 0.000 0.473 442 F N -2.452 117.414 119.950 -0.141 0.000 2.507 442 F HA 0.621 5.148 4.527 -0.000 0.000 0.325 442 F C -0.977 174.948 175.800 0.207 0.000 1.116 442 F CA -2.142 55.672 58.000 -0.311 0.000 0.930 442 F CB 0.177 38.913 39.000 -0.440 0.000 1.146 442 F HN -0.100 nan 8.300 nan 0.000 0.447 443 W N 5.490 127.076 121.300 0.477 0.000 2.272 443 W HA 0.465 5.125 4.660 -0.000 0.000 0.318 443 W C -0.131 176.608 176.519 0.368 0.000 1.255 443 W CA -1.098 56.450 57.345 0.339 0.000 1.200 443 W CB 1.272 30.921 29.460 0.316 0.000 1.170 443 W HN 0.532 nan 8.180 nan 0.000 0.549 444 L N 6.610 127.933 121.223 0.167 0.000 3.168 444 L HA 0.072 4.412 4.340 -0.000 0.000 0.253 444 L C 1.264 178.150 176.870 0.027 0.000 1.384 444 L CA 0.271 55.172 54.840 0.102 0.000 1.131 444 L CB -1.935 40.090 42.059 -0.057 0.000 1.552 444 L HN 0.281 nan 8.230 nan 0.000 0.431 445 R N 0.000 120.655 120.500 0.258 0.000 2.786 445 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 445 R CA 0.000 56.275 56.100 0.292 0.000 0.921 445 R CB 0.000 30.508 30.300 0.346 0.000 0.687 445 R HN 0.000 nan 8.270 nan 0.000 0.535