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 3bcc_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 0.000 175.904 175.900 0.007 0.000 1.272 4 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 4 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 5 A N 1.692 124.289 122.820 -0.372 0.000 1.997 5 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 5 A C 1.793 179.212 177.584 -0.274 0.000 1.172 5 A CA 2.470 54.235 52.037 -0.452 0.000 0.645 5 A CB -0.816 18.105 19.000 -0.131 0.000 0.813 5 A HN 0.776 nan 8.150 nan 0.000 0.454 6 Q N -0.852 118.862 119.800 -0.144 0.000 2.119 6 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 6 Q C 2.447 178.385 176.000 -0.103 0.000 0.972 6 Q CA 1.184 56.934 55.803 -0.088 0.000 0.847 6 Q CB -0.398 28.320 28.738 -0.034 0.000 0.903 6 Q HN 0.706 nan 8.270 nan 0.000 0.433 7 A N 1.215 123.962 122.820 -0.120 0.000 1.902 7 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 7 A C 2.093 179.601 177.584 -0.126 0.000 1.181 7 A CA 1.096 53.081 52.037 -0.087 0.000 0.623 7 A CB -0.685 18.299 19.000 -0.028 0.000 0.818 7 A HN 0.261 nan 8.150 nan 0.000 0.443 8 L N -1.038 120.042 121.223 -0.239 0.000 1.976 8 L HA -0.275 4.065 4.340 -0.000 0.000 0.209 8 L C 2.961 179.756 176.870 -0.125 0.000 1.071 8 L CA 2.077 56.799 54.840 -0.196 0.000 0.746 8 L CB -0.712 41.178 42.059 -0.282 0.000 0.890 8 L HN 0.619 nan 8.230 nan 0.000 0.432 9 Q N -0.399 119.324 119.800 -0.127 0.000 2.112 9 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 9 Q C 2.125 178.086 176.000 -0.065 0.000 0.987 9 Q CA 2.144 57.895 55.803 -0.086 0.000 0.858 9 Q CB -0.139 28.552 28.738 -0.079 0.000 0.905 9 Q HN 0.305 nan 8.270 nan 0.000 0.420 10 S N -0.467 115.197 115.700 -0.060 0.000 2.660 10 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 10 S C 0.010 174.587 174.600 -0.039 0.000 0.966 10 S CA -0.234 57.941 58.200 -0.042 0.000 0.940 10 S CB 0.008 63.188 63.200 -0.034 0.000 0.773 10 S HN 0.220 nan 8.310 nan 0.000 0.535 11 V N 5.186 125.072 119.914 -0.048 0.000 2.470 11 V HA 0.221 4.341 4.120 -0.000 0.000 0.276 11 V C -1.829 174.241 176.094 -0.041 0.000 1.040 11 V CA -1.852 60.424 62.300 -0.041 0.000 1.008 11 V CB 0.490 32.287 31.823 -0.043 0.000 0.990 11 V HN 0.383 nan 8.190 nan 0.000 0.477 12 P HA -0.016 nan 4.420 nan 0.000 0.258 12 P C 0.072 177.343 177.300 -0.047 0.000 1.172 12 P CA 0.234 63.312 63.100 -0.036 0.000 0.762 12 P CB 0.551 32.233 31.700 -0.030 0.000 0.764 13 E N 2.423 122.594 120.200 -0.050 0.000 2.458 13 E HA 0.031 4.381 4.350 -0.000 0.000 0.264 13 E C -0.381 176.175 176.600 -0.073 0.000 1.097 13 E CA 0.172 56.535 56.400 -0.061 0.000 0.973 13 E CB 0.434 30.103 29.700 -0.053 0.000 0.963 13 E HN 0.350 nan 8.360 nan 0.000 0.451 14 T N 3.445 117.945 114.554 -0.090 0.000 2.795 14 T HA 0.196 4.546 4.350 -0.000 0.000 0.282 14 T C -0.735 173.885 174.700 -0.134 0.000 0.980 14 T CA -0.615 61.416 62.100 -0.115 0.000 1.012 14 T CB 1.317 70.114 68.868 -0.117 0.000 0.936 14 T HN 0.350 nan 8.240 nan 0.000 0.457 15 Q N 1.864 121.538 119.800 -0.209 0.000 2.261 15 Q HA 0.626 4.966 4.340 -0.000 0.000 0.252 15 Q C -0.820 174.983 176.000 -0.328 0.000 0.915 15 Q CA -0.232 55.406 55.803 -0.274 0.000 0.915 15 Q CB 1.203 29.687 28.738 -0.423 0.000 1.204 15 Q HN 0.477 nan 8.270 nan 0.000 0.421 16 V N 1.160 121.019 119.914 -0.092 0.000 2.851 16 V HA 0.821 4.941 4.120 -0.000 0.000 0.307 16 V C -1.247 174.924 176.094 0.130 0.000 1.129 16 V CA -0.867 61.435 62.300 0.005 0.000 0.932 16 V CB 2.208 34.016 31.823 -0.025 0.000 1.024 16 V HN 0.831 nan 8.190 nan 0.000 0.426 17 S N 1.453 117.253 115.700 0.167 0.000 2.584 17 S HA 0.763 5.233 4.470 -0.000 0.000 0.280 17 S C -0.656 173.999 174.600 0.092 0.000 1.162 17 S CA -0.076 58.196 58.200 0.120 0.000 0.951 17 S CB 1.335 64.607 63.200 0.119 0.000 1.108 17 S HN 1.491 nan 8.310 nan 0.000 0.464 18 Q N 2.513 122.346 119.800 0.055 0.000 2.249 18 Q HA 0.814 5.154 4.340 -0.000 0.000 0.226 18 Q C -0.160 175.863 176.000 0.038 0.000 0.983 18 Q CA -0.773 55.056 55.803 0.044 0.000 0.930 18 Q CB 0.325 29.079 28.738 0.026 0.000 1.193 18 Q HN 0.843 nan 8.270 nan 0.000 0.508 19 L N 0.353 121.597 121.223 0.035 0.000 2.387 19 L HA 0.305 4.644 4.340 -0.000 0.000 0.266 19 L C 0.442 177.324 176.870 0.020 0.000 1.059 19 L CA -0.905 53.956 54.840 0.034 0.000 0.801 19 L CB 1.212 43.300 42.059 0.049 0.000 1.223 19 L HN 0.862 nan 8.230 nan 0.000 0.456 20 D N 0.220 120.630 120.400 0.016 0.000 2.378 20 D HA -0.132 4.508 4.640 -0.000 0.000 0.222 20 D C 1.248 177.552 176.300 0.008 0.000 0.980 20 D CA 0.661 54.665 54.000 0.007 0.000 0.907 20 D CB 0.149 40.949 40.800 -0.000 0.000 0.899 20 D HN 0.493 nan 8.370 nan 0.000 0.527 21 N N 0.455 119.164 118.700 0.015 0.000 2.182 21 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 21 N C 1.533 177.043 175.510 -0.000 0.000 1.036 21 N CA 2.125 55.184 53.050 0.014 0.000 0.850 21 N CB 0.627 39.130 38.487 0.027 0.000 1.010 21 N HN 0.277 nan 8.380 nan 0.000 0.432 22 G N -0.290 108.507 108.800 -0.006 0.000 3.611 22 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 22 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 22 G C -0.212 174.670 174.900 -0.029 0.000 1.023 22 G CA 0.126 45.215 45.100 -0.017 0.000 0.887 22 G HN 0.229 nan 8.290 nan 0.000 0.420 23 V N 2.340 122.223 119.914 -0.052 0.000 3.061 23 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 23 V C 0.731 176.823 176.094 -0.002 0.000 1.118 23 V CA 0.543 62.805 62.300 -0.064 0.000 1.231 23 V CB 0.616 32.375 31.823 -0.107 0.000 0.956 23 V HN 0.435 nan 8.190 nan 0.000 0.499 24 R N 2.385 122.891 120.500 0.010 0.000 2.494 24 R HA 0.659 4.999 4.340 -0.000 0.000 0.305 24 R C -1.490 174.855 176.300 0.074 0.000 0.959 24 R CA -0.708 55.413 56.100 0.036 0.000 0.864 24 R CB 1.897 32.205 30.300 0.014 0.000 1.159 24 R HN 0.470 nan 8.270 nan 0.000 0.446 25 V N 2.508 122.493 119.914 0.118 0.000 2.350 25 V HA 0.673 4.793 4.120 -0.000 0.000 0.285 25 V C -0.227 175.967 176.094 0.167 0.000 1.014 25 V CA -0.488 61.918 62.300 0.176 0.000 0.831 25 V CB 1.214 33.178 31.823 0.235 0.000 1.000 25 V HN 0.975 nan 8.190 nan 0.000 0.433 26 A N 4.206 127.058 122.820 0.052 0.000 2.486 26 A HA 1.091 5.411 4.320 -0.000 0.000 0.289 26 A C -0.317 177.200 177.584 -0.111 0.000 1.176 26 A CA -0.051 51.925 52.037 -0.101 0.000 0.757 26 A CB 2.299 21.245 19.000 -0.090 0.000 1.337 26 A HN 1.482 nan 8.150 nan 0.000 0.423 27 S N -0.901 114.686 115.700 -0.189 0.000 2.707 27 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 27 S C -1.305 173.214 174.600 -0.135 0.000 1.031 27 S CA -0.534 57.595 58.200 -0.118 0.000 0.866 27 S CB 0.723 63.886 63.200 -0.062 0.000 1.114 27 S HN 1.185 nan 8.310 nan 0.000 0.465 28 E N 0.206 120.359 120.200 -0.079 0.000 2.248 28 E HA 0.474 4.824 4.350 -0.000 0.000 0.267 28 E C -1.236 175.341 176.600 -0.039 0.000 0.877 28 E CA -0.527 55.833 56.400 -0.067 0.000 0.759 28 E CB 1.872 31.537 29.700 -0.058 0.000 1.182 28 E HN 0.631 nan 8.360 nan 0.000 0.418 29 Q N 2.582 122.363 119.800 -0.032 0.000 2.274 29 Q HA 0.478 4.818 4.340 -0.000 0.000 0.260 29 Q C -1.099 174.894 176.000 -0.012 0.000 0.974 29 Q CA -0.395 55.400 55.803 -0.014 0.000 0.876 29 Q CB 1.570 30.306 28.738 -0.004 0.000 1.297 29 Q HN 0.691 nan 8.270 nan 0.000 0.446 30 S N 0.984 116.679 115.700 -0.007 0.000 2.903 30 S HA 0.336 4.806 4.470 -0.000 0.000 0.314 30 S C 0.359 174.957 174.600 -0.004 0.000 1.177 30 S CA -0.094 58.102 58.200 -0.007 0.000 0.859 30 S CB 1.004 64.199 63.200 -0.008 0.000 1.265 30 S HN 0.573 nan 8.310 nan 0.000 0.584 31 S N -0.223 115.475 115.700 -0.004 0.000 2.388 31 S HA 0.094 4.564 4.470 -0.000 0.000 0.223 31 S C 0.391 174.989 174.600 -0.004 0.000 1.034 31 S CA 0.376 58.574 58.200 -0.003 0.000 0.963 31 S CB -0.949 62.250 63.200 -0.003 0.000 0.827 31 S HN 0.649 nan 8.310 nan 0.000 0.481 32 Q N 2.431 122.227 119.800 -0.005 0.000 3.251 32 Q HA -0.072 4.268 4.340 -0.000 0.000 0.380 32 Q C -1.506 174.489 176.000 -0.008 0.000 1.047 32 Q CA -0.045 55.753 55.803 -0.008 0.000 1.231 32 Q CB 0.170 28.902 28.738 -0.010 0.000 1.012 32 Q HN 0.450 nan 8.270 nan 0.000 0.438 33 P HA -0.206 nan 4.420 nan 0.000 0.214 33 P C 0.590 177.882 177.300 -0.014 0.000 1.163 33 P CA 1.554 64.648 63.100 -0.011 0.000 0.883 33 P CB -0.137 31.555 31.700 -0.012 0.000 0.788 34 T N -1.424 113.118 114.554 -0.020 0.000 2.698 34 T HA 0.389 4.739 4.350 -0.000 0.000 0.295 34 T C 0.853 175.541 174.700 -0.019 0.000 1.007 34 T CA -0.139 61.945 62.100 -0.027 0.000 0.980 34 T CB 0.130 68.975 68.868 -0.040 0.000 1.036 34 T HN 0.628 nan 8.240 nan 0.000 0.526 35 C N -1.786 117.502 119.300 -0.020 0.000 3.271 35 C HA 0.891 5.351 4.460 -0.000 0.000 0.353 35 C C -0.817 174.171 174.990 -0.003 0.000 1.510 35 C CA -0.281 58.733 59.018 -0.006 0.000 1.149 35 C CB 0.870 28.615 27.740 0.007 0.000 1.713 35 C HN 1.586 nan 8.230 nan 0.000 0.421 36 T N -1.039 113.529 114.554 0.023 0.000 2.977 36 T HA 0.711 5.060 4.350 -0.000 0.000 0.345 36 T C -0.988 173.776 174.700 0.107 0.000 1.562 36 T CA 0.118 62.250 62.100 0.053 0.000 1.090 36 T CB 0.548 69.423 68.868 0.011 0.000 1.383 36 T HN 2.667 nan 8.240 nan 0.000 0.484 37 V N -1.348 118.663 119.914 0.161 0.000 3.012 37 V HA 1.077 5.197 4.120 -0.000 0.000 0.307 37 V C -0.148 176.111 176.094 0.276 0.000 1.166 37 V CA -0.042 62.382 62.300 0.206 0.000 0.974 37 V CB 1.411 33.320 31.823 0.142 0.000 1.040 37 V HN 1.813 nan 8.190 nan 0.000 0.428 38 G N 0.374 109.386 108.800 0.353 0.000 2.646 38 G HA2 0.612 4.572 3.960 -0.000 0.000 0.291 38 G HA3 0.612 4.572 3.960 -0.000 0.000 0.291 38 G C -1.833 173.216 174.900 0.249 0.000 1.445 38 G CA -0.211 45.039 45.100 0.250 0.000 0.814 38 G HN 1.631 nan 8.290 nan 0.000 0.495 39 V N 0.661 120.594 119.914 0.031 0.000 2.370 39 V HA 0.720 4.840 4.120 -0.000 0.000 0.283 39 V C -1.433 174.570 176.094 -0.152 0.000 1.023 39 V CA -0.890 61.467 62.300 0.095 0.000 0.857 39 V CB 0.772 32.662 31.823 0.111 0.000 0.985 39 V HN 0.591 nan 8.190 nan 0.000 0.443 40 W N 7.533 128.830 121.300 -0.006 0.000 2.299 40 W HA 0.580 5.240 4.660 0.000 0.000 0.319 40 W C -0.140 176.255 176.519 -0.207 0.000 1.008 40 W CA -1.083 56.209 57.345 -0.088 0.000 1.384 40 W CB 0.622 30.045 29.460 -0.063 0.000 1.220 40 W HN 0.293 nan 8.180 nan 0.000 0.402 41 I N 1.856 122.346 120.570 -0.133 0.000 2.581 41 I HA -0.000 4.170 4.170 -0.000 0.000 0.288 41 I C 0.944 176.887 176.117 -0.291 0.000 1.047 41 I CA -0.453 60.678 61.300 -0.282 0.000 1.374 41 I CB 0.776 38.448 38.000 -0.546 0.000 1.423 41 I HN 0.431 nan 8.210 nan 0.000 0.549 42 D N 3.429 123.651 120.400 -0.296 0.000 2.504 42 D HA 0.296 4.936 4.640 -0.000 0.000 0.243 42 D C 0.224 176.220 176.300 -0.508 0.000 1.203 42 D CA -0.029 53.816 54.000 -0.257 0.000 0.847 42 D CB 0.077 40.791 40.800 -0.142 0.000 0.973 42 D HN 0.659 nan 8.370 nan 0.000 0.490 43 A N -0.610 121.921 122.820 -0.483 0.000 2.306 43 A HA 0.847 5.167 4.320 -0.000 0.000 0.330 43 A C 0.611 178.083 177.584 -0.187 0.000 1.146 43 A CA -0.023 51.661 52.037 -0.589 0.000 0.827 43 A CB 1.495 20.187 19.000 -0.514 0.000 1.178 43 A HN 0.336 nan 8.150 nan 0.000 0.490 44 G N -1.085 107.696 108.800 -0.033 0.000 2.494 44 G HA2 0.453 4.413 3.960 -0.000 0.000 0.308 44 G HA3 0.453 4.413 3.960 -0.000 0.000 0.308 44 G C 0.652 175.696 174.900 0.240 0.000 1.263 44 G CA 0.563 45.800 45.100 0.229 0.000 0.840 44 G HN 1.362 nan 8.290 nan 0.000 0.479 45 S N -0.539 115.270 115.700 0.182 0.000 2.406 45 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 45 S C 2.059 176.723 174.600 0.107 0.000 1.030 45 S CA 1.233 59.487 58.200 0.091 0.000 0.958 45 S CB -0.212 63.007 63.200 0.030 0.000 0.811 45 S HN 0.627 nan 8.310 nan 0.000 0.489 46 R N 0.402 120.972 120.500 0.115 0.000 2.139 46 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 46 R C 0.967 177.245 176.300 -0.036 0.000 1.145 46 R CA 1.552 57.640 56.100 -0.021 0.000 0.976 46 R CB -0.430 29.787 30.300 -0.138 0.000 0.866 46 R HN 0.550 nan 8.270 nan 0.000 0.449 47 Y N 0.809 121.122 120.300 0.023 0.000 2.477 47 Y HA 0.160 4.710 4.550 -0.000 0.000 0.303 47 Y C 0.053 175.998 175.900 0.075 0.000 1.202 47 Y CA 0.076 58.207 58.100 0.051 0.000 1.282 47 Y CB 0.009 38.442 38.460 -0.044 0.000 1.071 47 Y HN 0.083 nan 8.280 nan 0.000 0.510 48 E N -0.823 119.474 120.200 0.161 0.000 2.232 48 E HA 0.459 4.809 4.350 -0.000 0.000 0.265 48 E C -0.191 176.461 176.600 0.085 0.000 1.001 48 E CA -0.542 55.927 56.400 0.114 0.000 0.870 48 E CB 1.415 31.137 29.700 0.037 0.000 1.175 48 E HN -0.022 nan 8.360 nan 0.000 0.407 49 S N 0.398 116.146 115.700 0.079 0.000 2.745 49 S HA 0.042 4.512 4.470 -0.000 0.000 0.292 49 S C 1.038 175.661 174.600 0.039 0.000 1.127 49 S CA -0.775 57.461 58.200 0.060 0.000 1.007 49 S CB 1.175 64.416 63.200 0.068 0.000 1.165 49 S HN 0.714 nan 8.310 nan 0.000 0.544 50 E N 0.354 120.574 120.200 0.034 0.000 2.204 50 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 50 E C 0.769 177.383 176.600 0.024 0.000 0.990 50 E CA 1.121 57.536 56.400 0.026 0.000 0.821 50 E CB 0.049 29.763 29.700 0.024 0.000 0.750 50 E HN 0.386 nan 8.360 nan 0.000 0.477 51 K N -0.620 119.795 120.400 0.025 0.000 2.402 51 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 51 K C 1.411 178.021 176.600 0.017 0.000 1.077 51 K CA -0.066 56.232 56.287 0.019 0.000 1.051 51 K CB 0.393 32.903 32.500 0.017 0.000 0.907 51 K HN -0.040 nan 8.250 nan 0.000 0.554 52 N N 1.770 120.487 118.700 0.028 0.000 2.325 52 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 52 N C -0.357 175.151 175.510 -0.003 0.000 1.088 52 N CA 0.083 53.151 53.050 0.030 0.000 0.879 52 N CB 0.262 38.798 38.487 0.081 0.000 0.983 52 N HN 0.210 nan 8.380 nan 0.000 0.471 53 N N -0.378 118.324 118.700 0.003 0.000 2.440 53 N HA 0.137 4.877 4.740 -0.000 0.000 0.265 53 N C 0.780 176.283 175.510 -0.012 0.000 1.239 53 N CA 0.869 53.913 53.050 -0.009 0.000 0.909 53 N CB 0.288 38.778 38.487 0.005 0.000 1.066 53 N HN 0.330 nan 8.380 nan 0.000 0.474 54 G N 2.522 111.302 108.800 -0.034 0.000 3.031 54 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.198 54 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.198 54 G C 0.954 175.862 174.900 0.013 0.000 1.242 54 G CA 0.331 45.448 45.100 0.028 0.000 0.878 54 G HN 0.833 nan 8.290 nan 0.000 0.493 55 A N 0.876 123.632 122.820 -0.107 0.000 1.887 55 A HA -0.056 4.264 4.320 -0.000 0.000 0.225 55 A C 3.186 180.543 177.584 -0.378 0.000 1.464 55 A CA 4.044 55.930 52.037 -0.251 0.000 0.717 55 A CB -1.607 17.136 19.000 -0.428 0.000 0.848 55 A HN 2.112 nan 8.150 nan 0.000 0.477 56 G N -2.618 105.675 108.800 -0.846 0.000 2.606 56 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.223 56 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.223 56 G C 1.448 176.367 174.900 0.032 0.000 1.106 56 G CA 1.808 46.623 45.100 -0.475 0.000 0.745 56 G HN 0.654 nan 8.290 nan 0.000 0.597 57 Y N -0.418 119.809 120.300 -0.120 0.000 2.186 57 Y HA 0.249 4.799 4.550 -0.000 0.000 0.286 57 Y C 2.320 178.188 175.900 -0.053 0.000 1.109 57 Y CA 0.274 58.304 58.100 -0.116 0.000 1.099 57 Y CB -0.823 37.564 38.460 -0.122 0.000 1.030 57 Y HN 0.113 nan 8.280 nan 0.000 0.495 58 F N 0.264 120.212 119.950 -0.003 0.000 2.204 58 F HA -0.308 4.219 4.527 -0.000 0.000 0.301 58 F C 2.032 177.803 175.800 -0.048 0.000 1.058 58 F CA 1.615 59.603 58.000 -0.020 0.000 1.313 58 F CB -0.618 38.389 39.000 0.011 0.000 1.051 58 F HN 0.239 nan 8.300 nan 0.000 0.505 59 L N 0.336 121.667 121.223 0.180 0.000 2.013 59 L HA -0.124 4.216 4.340 -0.000 0.000 0.204 59 L C 2.423 179.310 176.870 0.029 0.000 1.081 59 L CA 2.178 57.091 54.840 0.122 0.000 0.751 59 L CB -1.417 40.748 42.059 0.175 0.000 0.901 59 L HN 0.212 nan 8.230 nan 0.000 0.440 60 E N -1.081 119.111 120.200 -0.013 0.000 2.233 60 E HA -0.349 4.001 4.350 -0.000 0.000 0.210 60 E C 1.691 178.155 176.600 -0.228 0.000 1.046 60 E CA 1.806 58.123 56.400 -0.138 0.000 0.844 60 E CB -0.154 29.353 29.700 -0.322 0.000 0.741 60 E HN 0.612 nan 8.360 nan 0.000 0.465 61 H N -1.106 117.783 119.070 -0.302 0.000 2.556 61 H HA 0.110 4.666 4.556 -0.000 0.000 0.268 61 H C 1.134 176.364 175.328 -0.163 0.000 0.996 61 H CA 0.629 56.501 56.048 -0.293 0.000 1.157 61 H CB 0.260 29.776 29.762 -0.411 0.000 1.355 61 H HN 0.217 nan 8.280 nan 0.000 0.597 62 L N -1.569 119.655 121.223 0.003 0.000 3.217 62 L HA 0.283 4.623 4.340 -0.000 0.000 0.288 62 L C 1.948 178.800 176.870 -0.030 0.000 1.202 62 L CA 0.287 55.137 54.840 0.016 0.000 1.027 62 L CB 0.440 42.541 42.059 0.071 0.000 1.427 62 L HN 0.024 nan 8.230 nan 0.000 0.600 63 A N -0.202 122.539 122.820 -0.132 0.000 2.172 63 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 63 A C 1.600 179.137 177.584 -0.079 0.000 1.154 63 A CA 1.463 53.361 52.037 -0.231 0.000 0.701 63 A CB -0.282 18.523 19.000 -0.327 0.000 0.789 63 A HN 0.348 nan 8.150 nan 0.000 0.465 64 F N -1.227 118.733 119.950 0.018 0.000 2.637 64 F HA 0.246 4.772 4.527 -0.000 0.000 0.284 64 F C 1.144 176.936 175.800 -0.013 0.000 1.105 64 F CA 0.139 58.141 58.000 0.002 0.000 1.356 64 F CB -0.352 38.658 39.000 0.016 0.000 1.096 64 F HN -0.095 nan 8.300 nan 0.000 0.616 65 K N 1.329 121.835 120.400 0.176 0.000 2.720 65 K HA 0.323 4.643 4.320 -0.000 0.000 0.206 65 K C 0.662 177.296 176.600 0.056 0.000 1.000 65 K CA 0.580 56.919 56.287 0.086 0.000 1.067 65 K CB -1.072 31.456 32.500 0.047 0.000 0.861 65 K HN 0.363 nan 8.250 nan 0.000 0.492 66 G N -1.103 107.737 108.800 0.067 0.000 2.479 66 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 66 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 66 G C -0.404 174.507 174.900 0.018 0.000 1.295 66 G CA -0.604 44.518 45.100 0.036 0.000 0.922 66 G HN 0.299 nan 8.290 nan 0.000 0.582 67 T N -2.681 111.877 114.554 0.008 0.000 2.742 67 T HA 0.738 5.088 4.350 -0.000 0.000 0.282 67 T C 1.056 175.755 174.700 -0.002 0.000 1.025 67 T CA 0.093 62.191 62.100 -0.003 0.000 1.020 67 T CB 1.992 70.859 68.868 -0.002 0.000 1.317 67 T HN 0.645 nan 8.240 nan 0.000 0.538 68 K N 0.021 120.418 120.400 -0.005 0.000 2.137 68 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 68 K C 2.222 178.821 176.600 -0.001 0.000 1.052 68 K CA 0.764 57.049 56.287 -0.004 0.000 0.961 68 K CB -0.238 32.259 32.500 -0.006 0.000 0.741 68 K HN 0.629 nan 8.250 nan 0.000 0.452 69 N N 1.450 120.150 118.700 0.000 0.000 2.084 69 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 69 N C 0.118 175.630 175.510 0.002 0.000 1.030 69 N CA 0.787 53.838 53.050 0.003 0.000 0.849 69 N CB 0.277 38.768 38.487 0.007 0.000 1.012 69 N HN 0.085 nan 8.380 nan 0.000 0.423 70 R N 0.573 121.074 120.500 0.002 0.000 2.545 70 R HA 0.404 4.744 4.340 -0.000 0.000 0.289 70 R C -2.957 173.345 176.300 0.002 0.000 1.327 70 R CA -1.699 54.402 56.100 0.001 0.000 1.040 70 R CB 1.626 31.927 30.300 0.000 0.000 1.176 70 R HN -0.001 nan 8.270 nan 0.000 0.518 71 P HA -0.196 nan 4.420 nan 0.000 0.275 71 P C 0.315 177.618 177.300 0.005 0.000 1.262 71 P CA -0.058 63.044 63.100 0.004 0.000 0.834 71 P CB 0.802 32.503 31.700 0.002 0.000 1.098 72 Q N 0.803 120.608 119.800 0.008 0.000 1.858 72 Q HA -0.315 4.025 4.340 -0.000 0.000 0.240 72 Q C 2.341 178.342 176.000 0.001 0.000 1.014 72 Q CA 2.784 58.593 55.803 0.009 0.000 0.884 72 Q CB -1.330 27.413 28.738 0.009 0.000 0.957 72 Q HN 0.546 nan 8.270 nan 0.000 0.419 73 N N -0.067 118.632 118.700 -0.002 0.000 2.200 73 N HA -0.325 4.415 4.740 -0.000 0.000 0.199 73 N C 1.775 177.280 175.510 -0.008 0.000 0.987 73 N CA 2.790 55.837 53.050 -0.006 0.000 0.908 73 N CB -1.269 37.215 38.487 -0.005 0.000 1.035 73 N HN 0.588 nan 8.380 nan 0.000 0.481 74 A N -0.499 122.318 122.820 -0.006 0.000 1.874 74 A HA 0.336 4.656 4.320 -0.000 0.000 0.214 74 A C 2.439 180.017 177.584 -0.010 0.000 1.189 74 A CA 1.602 53.635 52.037 -0.007 0.000 0.615 74 A CB -0.512 18.485 19.000 -0.005 0.000 0.830 74 A HN 0.718 nan 8.150 nan 0.000 0.443 75 L N 0.519 121.738 121.223 -0.008 0.000 1.956 75 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 75 L C 2.190 179.043 176.870 -0.028 0.000 1.073 75 L CA 2.808 57.640 54.840 -0.013 0.000 0.762 75 L CB -0.992 41.066 42.059 -0.001 0.000 0.889 75 L HN 0.564 nan 8.230 nan 0.000 0.433 76 E N -0.397 119.785 120.200 -0.030 0.000 2.049 76 E HA -0.331 4.019 4.350 -0.000 0.000 0.198 76 E C 2.241 178.819 176.600 -0.036 0.000 1.007 76 E CA 1.869 58.241 56.400 -0.046 0.000 0.809 76 E CB -0.337 29.340 29.700 -0.038 0.000 0.749 76 E HN 0.489 nan 8.360 nan 0.000 0.450 77 K N 0.983 121.369 120.400 -0.024 0.000 2.103 77 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 77 K C 2.119 178.709 176.600 -0.018 0.000 1.048 77 K CA 1.664 57.940 56.287 -0.018 0.000 0.930 77 K CB 0.013 32.505 32.500 -0.013 0.000 0.716 77 K HN 0.088 nan 8.250 nan 0.000 0.444 78 E N -0.216 119.973 120.200 -0.019 0.000 2.152 78 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 78 E C 1.690 178.277 176.600 -0.022 0.000 0.983 78 E CA 0.784 57.174 56.400 -0.018 0.000 0.818 78 E CB 0.296 29.985 29.700 -0.017 0.000 0.758 78 E HN 0.138 nan 8.360 nan 0.000 0.467 79 V N 1.136 121.031 119.914 -0.032 0.000 2.256 79 V HA -0.191 3.929 4.120 -0.000 0.000 0.240 79 V C 2.093 178.176 176.094 -0.019 0.000 1.036 79 V CA 1.853 64.131 62.300 -0.036 0.000 1.008 79 V CB -0.706 31.073 31.823 -0.073 0.000 0.648 79 V HN 0.250 nan 8.190 nan 0.000 0.453 80 E N 1.268 121.452 120.200 -0.026 0.000 2.037 80 E HA -0.321 4.029 4.350 -0.000 0.000 0.214 80 E C 2.303 178.903 176.600 0.001 0.000 1.041 80 E CA 2.397 58.791 56.400 -0.011 0.000 0.872 80 E CB -0.482 29.206 29.700 -0.020 0.000 0.785 80 E HN 0.697 nan 8.360 nan 0.000 0.476 81 S N 0.873 116.570 115.700 -0.006 0.000 2.448 81 S HA -0.265 4.205 4.470 -0.000 0.000 0.247 81 S C 1.922 176.521 174.600 -0.001 0.000 1.033 81 S CA 2.013 60.211 58.200 -0.003 0.000 1.003 81 S CB -0.668 62.528 63.200 -0.007 0.000 0.786 81 S HN 0.446 nan 8.310 nan 0.000 0.495 82 M N -1.761 117.839 119.600 -0.000 0.000 2.333 82 M HA 0.550 5.030 4.480 -0.000 0.000 0.257 82 M C 1.330 177.632 176.300 0.004 0.000 1.078 82 M CA 0.425 55.724 55.300 -0.002 0.000 1.005 82 M CB 0.168 32.764 32.600 -0.007 0.000 1.444 82 M HN 0.343 nan 8.290 nan 0.000 0.496 83 G N 1.663 110.475 108.800 0.020 0.000 2.147 83 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.244 83 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.244 83 G C 0.039 174.963 174.900 0.041 0.000 1.005 83 G CA 0.177 45.300 45.100 0.038 0.000 0.713 83 G HN 0.956 nan 8.290 nan 0.000 0.515 84 A N -0.090 122.763 122.820 0.055 0.000 2.303 84 A HA 0.766 5.086 4.320 -0.000 0.000 0.317 84 A C -0.029 177.676 177.584 0.201 0.000 1.149 84 A CA -0.487 51.583 52.037 0.055 0.000 0.822 84 A CB 0.628 19.641 19.000 0.021 0.000 1.131 84 A HN 0.562 nan 8.150 nan 0.000 0.493 85 H N 1.390 120.461 119.070 0.001 0.000 2.623 85 H HA 0.353 4.909 4.556 -0.000 0.000 0.299 85 H C -1.145 174.190 175.328 0.012 0.000 1.052 85 H CA -0.704 55.346 56.048 0.002 0.000 1.231 85 H CB 1.416 31.207 29.762 0.048 0.000 1.389 85 H HN 0.443 nan 8.280 nan 0.000 0.469 86 L N 4.460 125.672 121.223 -0.018 0.000 2.272 86 L HA 0.295 4.635 4.340 -0.000 0.000 0.284 86 L C -0.589 176.130 176.870 -0.251 0.000 1.045 86 L CA -0.208 54.542 54.840 -0.150 0.000 0.842 86 L CB 0.108 41.944 42.059 -0.372 0.000 1.224 86 L HN 0.560 nan 8.230 nan 0.000 0.430 87 N N 3.881 122.537 118.700 -0.073 0.000 2.577 87 N HA 0.974 5.714 4.740 -0.000 0.000 0.285 87 N C -1.221 173.937 175.510 -0.587 0.000 1.309 87 N CA 0.129 53.120 53.050 -0.098 0.000 0.798 87 N CB 2.141 40.692 38.487 0.107 0.000 1.463 87 N HN 0.826 nan 8.380 nan 0.000 0.518 88 A N -0.536 122.019 122.820 -0.441 0.000 2.361 88 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 88 A C -2.105 175.268 177.584 -0.352 0.000 1.036 88 A CA -0.380 51.210 52.037 -0.744 0.000 0.589 88 A CB -0.087 18.334 19.000 -0.965 0.000 1.418 88 A HN 0.912 nan 8.150 nan 0.000 0.539 89 Y N -2.487 117.538 120.300 -0.457 0.000 2.900 89 Y HA 0.863 5.413 4.550 0.000 0.000 0.318 89 Y C -0.374 175.383 175.900 -0.238 0.000 1.457 89 Y CA -0.804 57.144 58.100 -0.253 0.000 1.082 89 Y CB 0.856 39.263 38.460 -0.088 0.000 1.419 89 Y HN 1.753 nan 8.280 nan 0.000 0.459 90 S N 0.017 115.896 115.700 0.299 0.000 2.599 90 S HA 0.512 4.982 4.470 -0.000 0.000 0.269 90 S C -0.636 174.112 174.600 0.247 0.000 1.135 90 S CA -0.136 58.206 58.200 0.238 0.000 1.027 90 S CB 0.672 63.962 63.200 0.149 0.000 1.129 90 S HN 1.380 nan 8.310 nan 0.000 0.458 91 S N 3.579 119.453 115.700 0.290 0.000 3.164 91 S HA 0.463 4.933 4.470 -0.000 0.000 0.198 91 S C 1.079 175.795 174.600 0.194 0.000 1.108 91 S CA -0.586 57.731 58.200 0.196 0.000 1.501 91 S CB 0.094 63.422 63.200 0.214 0.000 0.788 91 S HN 0.714 nan 8.310 nan 0.000 0.552 92 R N 0.374 121.034 120.500 0.267 0.000 2.221 92 R HA 0.376 4.716 4.340 -0.000 0.000 0.195 92 R C 0.614 177.103 176.300 0.315 0.000 0.956 92 R CA 0.418 56.656 56.100 0.230 0.000 1.064 92 R CB 0.297 30.716 30.300 0.199 0.000 1.049 92 R HN 0.605 nan 8.270 nan 0.000 0.534 93 E N 0.120 120.580 120.200 0.433 0.000 3.191 93 E HA 0.163 4.513 4.350 -0.000 0.000 0.192 93 E C -1.050 175.832 176.600 0.469 0.000 0.972 93 E CA -0.053 56.657 56.400 0.516 0.000 1.266 93 E CB 0.872 30.880 29.700 0.514 0.000 1.076 93 E HN 0.114 nan 8.360 nan 0.000 0.462 94 H N 0.012 119.249 119.070 0.279 0.000 3.129 94 H HA 0.309 4.865 4.556 -0.000 0.000 0.342 94 H C -1.433 174.042 175.328 0.246 0.000 1.092 94 H CA -0.031 56.174 56.048 0.262 0.000 1.310 94 H CB 1.950 31.924 29.762 0.352 0.000 1.932 94 H HN -0.019 nan 8.280 nan 0.000 0.507 95 T N 2.447 117.136 114.554 0.226 0.000 2.900 95 T HA 0.823 5.173 4.350 -0.000 0.000 0.303 95 T C -0.895 173.678 174.700 -0.212 0.000 1.142 95 T CA -0.194 61.924 62.100 0.029 0.000 1.007 95 T CB 1.977 70.833 68.868 -0.020 0.000 1.156 95 T HN 0.742 nan 8.240 nan 0.000 0.490 96 A N 1.419 123.810 122.820 -0.715 0.000 2.602 96 A HA 0.844 5.164 4.320 -0.000 0.000 0.290 96 A C -2.423 174.495 177.584 -1.109 0.000 1.114 96 A CA -0.819 50.649 52.037 -0.948 0.000 0.683 96 A CB 1.350 19.371 19.000 -1.631 0.000 1.281 96 A HN 0.780 nan 8.150 nan 0.000 0.416 97 Y N 0.396 120.232 120.300 -0.774 0.000 2.294 97 Y HA 0.475 5.025 4.550 0.000 0.000 0.329 97 Y C -0.926 174.742 175.900 -0.387 0.000 1.135 97 Y CA -0.613 57.189 58.100 -0.496 0.000 1.213 97 Y CB 1.347 39.693 38.460 -0.191 0.000 1.141 97 Y HN 0.739 nan 8.280 nan 0.000 0.446 98 Y N 1.266 121.482 120.300 -0.139 0.000 2.487 98 Y HA 0.946 5.496 4.550 0.000 0.000 0.337 98 Y C -0.944 174.986 175.900 0.051 0.000 1.076 98 Y CA -2.516 55.559 58.100 -0.042 0.000 1.115 98 Y CB 1.192 39.631 38.460 -0.034 0.000 1.235 98 Y HN 0.365 nan 8.280 nan 0.000 0.468 99 I N 2.435 123.199 120.570 0.323 0.000 2.892 99 I HA 0.472 4.642 4.170 -0.000 0.000 0.306 99 I C -1.127 175.101 176.117 0.184 0.000 1.078 99 I CA -1.464 59.968 61.300 0.220 0.000 1.032 99 I CB 2.773 40.835 38.000 0.103 0.000 1.229 99 I HN 0.738 nan 8.210 nan 0.000 0.435 100 K N 3.394 123.866 120.400 0.122 0.000 2.640 100 K HA 0.837 5.157 4.320 -0.000 0.000 0.245 100 K C -1.245 175.337 176.600 -0.030 0.000 0.962 100 K CA -0.583 55.725 56.287 0.035 0.000 0.896 100 K CB 2.352 34.855 32.500 0.005 0.000 1.147 100 K HN 0.633 nan 8.250 nan 0.000 0.445 101 A N 2.419 125.227 122.820 -0.020 0.000 2.793 101 A HA 0.613 4.933 4.320 -0.000 0.000 0.236 101 A C -0.176 177.387 177.584 -0.036 0.000 1.242 101 A CA -0.808 51.209 52.037 -0.034 0.000 0.885 101 A CB 0.238 19.229 19.000 -0.016 0.000 1.436 101 A HN 0.524 nan 8.150 nan 0.000 0.483 102 L N 1.108 122.314 121.223 -0.029 0.000 2.688 102 L HA 0.186 4.526 4.340 -0.000 0.000 0.234 102 L C 1.420 178.282 176.870 -0.014 0.000 1.192 102 L CA 1.175 56.000 54.840 -0.024 0.000 0.984 102 L CB -0.749 41.296 42.059 -0.023 0.000 1.232 102 L HN 1.181 nan 8.230 nan 0.000 0.465 103 S N -1.444 114.251 115.700 -0.008 0.000 2.378 103 S HA -0.445 4.025 4.470 -0.000 0.000 0.240 103 S C 1.542 176.141 174.600 -0.002 0.000 1.229 103 S CA 1.776 59.976 58.200 -0.001 0.000 1.607 103 S CB -1.397 61.804 63.200 0.001 0.000 2.074 103 S HN 0.600 nan 8.310 nan 0.000 0.620 104 K N 1.739 122.135 120.400 -0.006 0.000 2.551 104 K HA 0.027 4.347 4.320 -0.000 0.000 0.192 104 K C 0.210 176.805 176.600 -0.009 0.000 1.027 104 K CA 1.049 57.332 56.287 -0.006 0.000 1.059 104 K CB -0.133 32.363 32.500 -0.007 0.000 0.831 104 K HN 0.653 nan 8.250 nan 0.000 0.508 105 D N -0.272 120.121 120.400 -0.011 0.000 2.520 105 D HA -0.012 4.628 4.640 -0.000 0.000 0.223 105 D C 1.462 177.746 176.300 -0.027 0.000 1.186 105 D CA 0.058 54.047 54.000 -0.019 0.000 0.821 105 D CB 0.712 41.500 40.800 -0.020 0.000 1.072 105 D HN -0.076 nan 8.370 nan 0.000 0.518 106 V N 3.036 122.941 119.914 -0.016 0.000 2.233 106 V HA -0.257 3.863 4.120 -0.000 0.000 0.256 106 V C -0.187 175.873 176.094 -0.057 0.000 1.069 106 V CA 2.457 64.747 62.300 -0.016 0.000 1.054 106 V CB -1.791 30.034 31.823 0.004 0.000 0.664 106 V HN 0.245 nan 8.190 nan 0.000 0.453 107 P HA -0.200 nan 4.420 nan 0.000 0.218 107 P C 1.446 178.633 177.300 -0.189 0.000 1.148 107 P CA 1.920 64.958 63.100 -0.102 0.000 0.822 107 P CB 0.085 31.775 31.700 -0.017 0.000 0.784 108 K N 0.560 120.892 120.400 -0.114 0.000 2.044 108 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 108 K C 2.261 178.781 176.600 -0.133 0.000 1.049 108 K CA 1.333 57.553 56.287 -0.112 0.000 0.945 108 K CB -1.162 31.305 32.500 -0.055 0.000 0.724 108 K HN -0.085 nan 8.250 nan 0.000 0.440 109 A N 0.473 123.236 122.820 -0.094 0.000 1.865 109 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 109 A C 2.291 179.804 177.584 -0.118 0.000 1.191 109 A CA 2.089 54.084 52.037 -0.070 0.000 0.623 109 A CB -1.104 17.883 19.000 -0.022 0.000 0.826 109 A HN 0.119 nan 8.150 nan 0.000 0.444 110 V N 0.329 120.142 119.914 -0.167 0.000 2.250 110 V HA -0.380 3.740 4.120 -0.000 0.000 0.250 110 V C 2.581 178.420 176.094 -0.426 0.000 1.060 110 V CA 2.693 64.840 62.300 -0.255 0.000 1.030 110 V CB -0.949 30.703 31.823 -0.285 0.000 0.643 110 V HN 0.827 nan 8.190 nan 0.000 0.445 111 E N 0.127 119.956 120.200 -0.619 0.000 2.033 111 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 111 E C 2.213 178.673 176.600 -0.233 0.000 1.011 111 E CA 2.115 58.161 56.400 -0.590 0.000 0.815 111 E CB -0.272 29.135 29.700 -0.489 0.000 0.755 111 E HN 0.574 nan 8.360 nan 0.000 0.451 112 L N 0.597 121.725 121.223 -0.159 0.000 1.991 112 L HA -0.309 4.031 4.340 -0.000 0.000 0.221 112 L C 2.809 179.655 176.870 -0.040 0.000 1.079 112 L CA 1.598 56.396 54.840 -0.071 0.000 0.778 112 L CB -0.901 41.126 42.059 -0.054 0.000 0.893 112 L HN 0.303 nan 8.230 nan 0.000 0.437 113 L N -0.265 120.936 121.223 -0.036 0.000 1.976 113 L HA -0.329 4.011 4.340 -0.000 0.000 0.223 113 L C 2.948 179.869 176.870 0.085 0.000 1.081 113 L CA 1.679 56.544 54.840 0.042 0.000 0.784 113 L CB -1.002 41.111 42.059 0.089 0.000 0.896 113 L HN 0.348 nan 8.230 nan 0.000 0.438 114 A N -0.130 122.707 122.820 0.028 0.000 1.903 114 A HA -0.345 3.975 4.320 -0.000 0.000 0.219 114 A C 1.960 179.621 177.584 0.128 0.000 1.191 114 A CA 2.385 54.536 52.037 0.189 0.000 0.638 114 A CB -0.914 17.933 19.000 -0.255 0.000 0.823 114 A HN 0.547 nan 8.150 nan 0.000 0.451 115 D N -0.933 119.486 120.400 0.031 0.000 2.351 115 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 115 D C 1.476 177.778 176.300 0.002 0.000 0.968 115 D CA 0.986 55.000 54.000 0.023 0.000 0.899 115 D CB -0.131 40.673 40.800 0.008 0.000 0.907 115 D HN 0.583 nan 8.370 nan 0.000 0.514 116 I N -0.685 119.878 120.570 -0.013 0.000 2.726 116 I HA -0.103 4.067 4.170 -0.000 0.000 0.243 116 I C 2.359 178.381 176.117 -0.157 0.000 1.082 116 I CA 0.453 61.699 61.300 -0.089 0.000 1.447 116 I CB -0.391 37.535 38.000 -0.122 0.000 1.250 116 I HN -0.069 nan 8.210 nan 0.000 0.453 117 V N -1.113 118.732 119.914 -0.115 0.000 2.944 117 V HA -0.253 3.867 4.120 -0.000 0.000 0.265 117 V C 1.691 177.768 176.094 -0.029 0.000 1.125 117 V CA 1.721 63.994 62.300 -0.044 0.000 1.145 117 V CB -0.993 30.897 31.823 0.111 0.000 0.725 117 V HN 0.535 nan 8.190 nan 0.000 0.510 118 Q N -0.159 119.634 119.800 -0.011 0.000 2.532 118 Q HA 0.291 4.631 4.340 -0.000 0.000 0.247 118 Q C 0.014 175.991 176.000 -0.038 0.000 0.872 118 Q CA 0.290 56.092 55.803 -0.001 0.000 0.963 118 Q CB 0.545 29.330 28.738 0.078 0.000 1.159 118 Q HN 0.639 nan 8.270 nan 0.000 0.598 119 N N 0.542 119.219 118.700 -0.038 0.000 2.746 119 N HA 0.252 4.992 4.740 -0.000 0.000 0.250 119 N C -1.517 173.962 175.510 -0.052 0.000 1.146 119 N CA -0.062 52.965 53.050 -0.039 0.000 0.828 119 N CB 1.425 39.904 38.487 -0.012 0.000 1.158 119 N HN 0.081 nan 8.380 nan 0.000 0.519 120 C N 0.820 120.074 119.300 -0.076 0.000 2.295 120 C HA 0.484 4.944 4.460 -0.000 0.000 0.331 120 C C 2.341 177.307 174.990 -0.040 0.000 1.280 120 C CA -0.377 58.601 59.018 -0.067 0.000 1.746 120 C CB 0.292 27.968 27.740 -0.108 0.000 2.328 120 C HN 0.844 nan 8.230 nan 0.000 0.521 121 S N 2.864 118.552 115.700 -0.019 0.000 2.390 121 S HA -0.185 4.285 4.470 -0.000 0.000 0.234 121 S C 1.226 175.821 174.600 -0.009 0.000 1.063 121 S CA 2.152 60.346 58.200 -0.009 0.000 1.108 121 S CB -0.769 nan 63.200 nan 0.000 0.975 121 S HN 1.012 nan 8.310 nan 0.000 0.442 122 L N -0.321 120.900 121.223 -0.003 0.000 3.717 122 L HA -0.157 4.183 4.340 -0.000 0.000 0.414 122 L C 0.014 176.891 176.870 0.011 0.000 1.228 122 L CA -0.003 54.841 54.840 0.006 0.000 0.918 122 L CB -1.917 40.133 42.059 -0.014 0.000 1.865 122 L HN 0.512 nan 8.230 nan 0.000 0.922 123 E N 1.039 121.249 120.200 0.016 0.000 2.491 123 E HA -0.056 4.294 4.350 -0.000 0.000 0.250 123 E C 1.034 177.648 176.600 0.023 0.000 1.061 123 E CA 0.548 56.957 56.400 0.015 0.000 0.942 123 E CB 0.651 30.359 29.700 0.015 0.000 0.957 123 E HN 0.279 nan 8.360 nan 0.000 0.480 124 D N 2.292 122.700 120.400 0.014 0.000 2.280 124 D HA -0.218 4.422 4.640 -0.000 0.000 0.206 124 D C 1.280 177.596 176.300 0.027 0.000 0.988 124 D CA 1.813 55.823 54.000 0.016 0.000 0.886 124 D CB 0.257 41.059 40.800 0.004 0.000 0.914 124 D HN 0.434 nan 8.370 nan 0.000 0.473 125 S N -1.646 114.069 115.700 0.024 0.000 2.486 125 S HA -0.036 4.434 4.470 -0.000 0.000 0.220 125 S C 1.858 176.476 174.600 0.030 0.000 1.011 125 S CA 0.122 58.337 58.200 0.024 0.000 0.921 125 S CB 0.021 63.229 63.200 0.014 0.000 0.785 125 S HN 0.127 nan 8.310 nan 0.000 0.517 126 Q N 1.732 121.553 119.800 0.034 0.000 2.137 126 Q HA 0.226 4.566 4.340 -0.000 0.000 0.198 126 Q C 1.815 177.854 176.000 0.065 0.000 0.960 126 Q CA 1.343 57.166 55.803 0.035 0.000 0.847 126 Q CB -0.611 28.146 28.738 0.032 0.000 0.915 126 Q HN 0.649 nan 8.270 nan 0.000 0.448 127 I N 0.459 121.095 120.570 0.110 0.000 2.099 127 I HA -0.248 3.922 4.170 -0.000 0.000 0.239 127 I C 2.064 178.320 176.117 0.232 0.000 1.066 127 I CA 1.570 63.012 61.300 0.237 0.000 1.324 127 I CB -0.327 37.788 38.000 0.190 0.000 1.037 127 I HN 0.268 nan 8.210 nan 0.000 0.401 128 E N 1.464 121.749 120.200 0.141 0.000 2.448 128 E HA -0.232 4.118 4.350 -0.000 0.000 0.203 128 E C 1.842 178.487 176.600 0.076 0.000 1.046 128 E CA 1.792 58.261 56.400 0.114 0.000 0.871 128 E CB -0.099 29.640 29.700 0.065 0.000 0.790 128 E HN 0.436 nan 8.360 nan 0.000 0.545 129 K N 0.244 120.673 120.400 0.049 0.000 2.161 129 K HA 0.137 4.457 4.320 -0.000 0.000 0.205 129 K C 1.879 178.449 176.600 -0.050 0.000 1.035 129 K CA 0.847 57.134 56.287 -0.001 0.000 0.970 129 K CB -0.659 31.833 32.500 -0.013 0.000 0.866 129 K HN 0.039 nan 8.250 nan 0.000 0.461 130 E N 0.528 120.678 120.200 -0.082 0.000 2.331 130 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 130 E C 1.988 178.365 176.600 -0.372 0.000 1.008 130 E CA 0.729 56.984 56.400 -0.241 0.000 0.843 130 E CB -0.085 29.458 29.700 -0.260 0.000 0.761 130 E HN 0.515 nan 8.360 nan 0.000 0.507 131 R N 0.926 121.331 120.500 -0.159 0.000 2.064 131 R HA -0.123 4.217 4.340 -0.000 0.000 0.228 131 R C 1.440 177.705 176.300 -0.057 0.000 1.144 131 R CA 1.646 57.717 56.100 -0.050 0.000 0.932 131 R CB -0.007 30.461 30.300 0.279 0.000 0.833 131 R HN 0.030 nan 8.270 nan 0.000 0.429 132 D N 0.159 120.550 120.400 -0.015 0.000 2.310 132 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 132 D C 1.848 178.121 176.300 -0.046 0.000 0.965 132 D CA 0.639 54.631 54.000 -0.013 0.000 0.879 132 D CB 0.194 40.994 40.800 -0.000 0.000 0.921 132 D HN 0.139 nan 8.370 nan 0.000 0.510 133 V N 1.146 121.001 119.914 -0.098 0.000 2.323 133 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 133 V C 2.511 178.548 176.094 -0.095 0.000 1.041 133 V CA 0.921 63.147 62.300 -0.122 0.000 1.025 133 V CB -0.179 31.517 31.823 -0.212 0.000 0.656 133 V HN 0.142 nan 8.190 nan 0.000 0.451 134 I N -0.181 120.322 120.570 -0.113 0.000 2.113 134 I HA -0.203 3.967 4.170 -0.000 0.000 0.238 134 I C 2.366 178.508 176.117 0.042 0.000 1.070 134 I CA 1.298 62.606 61.300 0.013 0.000 1.332 134 I CB -0.624 37.368 38.000 -0.012 0.000 1.044 134 I HN 0.110 nan 8.210 nan 0.000 0.402 135 V N 1.082 121.006 119.914 0.017 0.000 2.764 135 V HA -0.301 3.819 4.120 -0.000 0.000 0.261 135 V C 2.509 178.619 176.094 0.026 0.000 1.108 135 V CA 1.998 64.318 62.300 0.033 0.000 1.129 135 V CB -0.933 30.911 31.823 0.035 0.000 0.701 135 V HN 0.408 nan 8.190 nan 0.000 0.495 136 R N 0.513 121.022 120.500 0.015 0.000 2.103 136 R HA 0.013 4.353 4.340 -0.000 0.000 0.212 136 R C 2.252 178.566 176.300 0.024 0.000 1.107 136 R CA 1.438 57.546 56.100 0.012 0.000 1.025 136 R CB -0.541 29.757 30.300 -0.003 0.000 0.929 136 R HN 0.525 nan 8.270 nan 0.000 0.456 137 E N -0.031 120.190 120.200 0.035 0.000 2.331 137 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 137 E C 1.358 178.008 176.600 0.084 0.000 1.008 137 E CA 0.979 57.420 56.400 0.069 0.000 0.843 137 E CB 0.045 29.812 29.700 0.112 0.000 0.761 137 E HN 0.278 nan 8.360 nan 0.000 0.507 138 L N 0.731 121.997 121.223 0.072 0.000 2.202 138 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 138 L C 2.373 179.256 176.870 0.021 0.000 1.083 138 L CA 1.444 56.311 54.840 0.045 0.000 0.790 138 L CB -0.246 41.838 42.059 0.042 0.000 0.942 138 L HN 0.085 nan 8.230 nan 0.000 0.452 139 Q N -0.546 119.269 119.800 0.024 0.000 2.437 139 Q HA -0.172 4.168 4.340 -0.000 0.000 0.210 139 Q C 1.774 177.783 176.000 0.015 0.000 0.972 139 Q CA 1.512 57.325 55.803 0.017 0.000 0.903 139 Q CB 0.202 28.951 28.738 0.019 0.000 0.967 139 Q HN 0.696 nan 8.270 nan 0.000 0.486 140 E N 0.551 120.762 120.200 0.019 0.000 2.079 140 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 140 E C 1.529 178.136 176.600 0.011 0.000 0.961 140 E CA 0.725 57.135 56.400 0.018 0.000 0.823 140 E CB -0.765 28.949 29.700 0.025 0.000 0.789 140 E HN 0.434 nan 8.360 nan 0.000 0.459 141 N N 1.326 120.031 118.700 0.009 0.000 2.247 141 N HA -0.194 4.546 4.740 -0.000 0.000 0.189 141 N C 1.513 177.006 175.510 -0.029 0.000 1.009 141 N CA 1.654 54.696 53.050 -0.014 0.000 0.872 141 N CB -0.251 38.216 38.487 -0.034 0.000 0.980 141 N HN 0.461 nan 8.380 nan 0.000 0.436 142 D N 0.442 120.828 120.400 -0.023 0.000 2.084 142 D HA -0.095 4.545 4.640 -0.000 0.000 0.194 142 D C 1.438 177.726 176.300 -0.021 0.000 0.990 142 D CA 1.466 55.447 54.000 -0.031 0.000 0.826 142 D CB -0.314 40.478 40.800 -0.013 0.000 0.971 142 D HN 0.371 nan 8.370 nan 0.000 0.453 143 T N -2.154 112.400 114.554 0.000 0.000 3.317 143 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 143 T C 0.935 175.653 174.700 0.030 0.000 1.106 143 T CA 0.001 62.109 62.100 0.013 0.000 0.986 143 T CB -0.289 68.590 68.868 0.018 0.000 1.010 143 T HN -0.052 nan 8.240 nan 0.000 0.560 144 S N 1.802 117.515 115.700 0.021 0.000 3.812 144 S HA 0.251 4.721 4.470 -0.000 0.000 0.195 144 S C 1.579 176.221 174.600 0.070 0.000 1.460 144 S CA -0.808 57.417 58.200 0.041 0.000 1.052 144 S CB -0.672 62.533 63.200 0.008 0.000 1.385 144 S HN 0.303 nan 8.310 nan 0.000 0.490 145 M N 1.485 121.167 119.600 0.137 0.000 2.252 145 M HA -0.179 4.301 4.480 -0.000 0.000 0.255 145 M C 1.972 178.487 176.300 0.357 0.000 1.085 145 M CA 1.480 56.928 55.300 0.246 0.000 1.059 145 M CB -1.206 31.507 32.600 0.188 0.000 1.375 145 M HN 0.580 nan 8.290 nan 0.000 0.409 146 R N -0.150 120.481 120.500 0.219 0.000 2.200 146 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 146 R C 1.862 178.116 176.300 -0.078 0.000 1.127 146 R CA 1.058 57.157 56.100 -0.003 0.000 0.989 146 R CB 0.265 30.592 30.300 0.045 0.000 0.869 146 R HN 0.369 nan 8.270 nan 0.000 0.459 147 E N -0.955 119.222 120.200 -0.038 0.000 2.182 147 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 147 E C 1.863 178.427 176.600 -0.060 0.000 0.933 147 E CA 0.873 57.226 56.400 -0.078 0.000 0.940 147 E CB -0.789 28.842 29.700 -0.114 0.000 0.945 147 E HN 0.128 nan 8.360 nan 0.000 0.477 148 V N 1.986 121.823 119.914 -0.128 0.000 2.357 148 V HA -0.246 3.874 4.120 -0.000 0.000 0.257 148 V C 2.250 178.133 176.094 -0.352 0.000 1.082 148 V CA 2.480 64.588 62.300 -0.320 0.000 1.078 148 V CB -0.699 30.895 31.823 -0.381 0.000 0.663 148 V HN 0.157 nan 8.190 nan 0.000 0.455 149 V N -0.857 118.980 119.914 -0.129 0.000 2.594 149 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 149 V C 2.096 178.124 176.094 -0.109 0.000 1.069 149 V CA 2.649 64.906 62.300 -0.072 0.000 1.082 149 V CB -0.616 31.169 31.823 -0.062 0.000 0.680 149 V HN 0.620 nan 8.190 nan 0.000 0.469 150 F N 0.584 120.411 119.950 -0.204 0.000 2.179 150 F HA 0.038 4.565 4.527 -0.000 0.000 0.292 150 F C 2.385 178.248 175.800 0.105 0.000 1.089 150 F CA 1.638 59.585 58.000 -0.088 0.000 1.295 150 F CB -0.596 38.303 39.000 -0.169 0.000 1.041 150 F HN 0.195 nan 8.300 nan 0.000 0.487 151 N N -0.167 118.634 118.700 0.168 0.000 2.043 151 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 151 N C 1.854 177.540 175.510 0.294 0.000 1.037 151 N CA 1.578 54.703 53.050 0.126 0.000 0.851 151 N CB -0.925 37.554 38.487 -0.014 0.000 1.027 151 N HN 0.187 nan 8.380 nan 0.000 0.422 152 Y N 1.637 121.996 120.300 0.098 0.000 2.241 152 Y HA -0.100 4.450 4.550 -0.000 0.000 0.286 152 Y C 2.440 178.389 175.900 0.082 0.000 1.166 152 Y CA 0.161 58.304 58.100 0.071 0.000 1.203 152 Y CB -1.021 37.460 38.460 0.034 0.000 0.977 152 Y HN 0.091 nan 8.280 nan 0.000 0.529 153 L N -0.962 120.416 121.223 0.257 0.000 1.976 153 L HA -0.282 4.058 4.340 -0.000 0.000 0.209 153 L C 2.331 179.330 176.870 0.215 0.000 1.071 153 L CA 1.685 56.612 54.840 0.145 0.000 0.746 153 L CB -0.439 41.632 42.059 0.021 0.000 0.890 153 L HN 0.150 nan 8.230 nan 0.000 0.432 154 H N 0.035 119.244 119.070 0.232 0.000 2.265 154 H HA -0.192 4.364 4.556 0.000 0.000 0.295 154 H C 2.272 177.759 175.328 0.265 0.000 1.084 154 H CA 1.825 58.077 56.048 0.340 0.000 1.261 154 H CB -0.698 29.262 29.762 0.331 0.000 1.360 154 H HN 0.553 nan 8.280 nan 0.000 0.487 155 A N -0.690 122.338 122.820 0.347 0.000 1.929 155 A HA -0.330 3.990 4.320 -0.000 0.000 0.221 155 A C 2.507 180.167 177.584 0.127 0.000 1.211 155 A CA 2.915 55.083 52.037 0.217 0.000 0.657 155 A CB -1.231 17.892 19.000 0.205 0.000 0.827 155 A HN 0.541 nan 8.150 nan 0.000 0.462 156 T N -2.259 112.344 114.554 0.081 0.000 3.039 156 T HA 0.361 4.711 4.350 -0.000 0.000 0.250 156 T C 1.958 176.611 174.700 -0.078 0.000 1.052 156 T CA 1.277 63.368 62.100 -0.014 0.000 1.125 156 T CB -0.375 68.464 68.868 -0.049 0.000 0.908 156 T HN 0.577 nan 8.240 nan 0.000 0.473 157 A N 0.524 123.306 122.820 -0.065 0.000 1.908 157 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 157 A C 1.243 178.640 177.584 -0.311 0.000 1.181 157 A CA 1.313 53.209 52.037 -0.235 0.000 0.627 157 A CB -0.632 18.270 19.000 -0.164 0.000 0.818 157 A HN 0.572 nan 8.150 nan 0.000 0.445 158 F N 0.558 120.578 119.950 0.117 0.000 2.772 158 F HA 0.202 4.729 4.527 0.000 0.000 0.302 158 F C 0.759 176.589 175.800 0.049 0.000 1.136 158 F CA -0.589 57.478 58.000 0.110 0.000 1.322 158 F CB -0.325 38.736 39.000 0.102 0.000 0.967 158 F HN 0.389 nan 8.300 nan 0.000 0.513 159 Q N -0.007 119.870 119.800 0.128 0.000 2.492 159 Q HA 0.107 4.447 4.340 -0.000 0.000 0.366 159 Q C 1.310 177.355 176.000 0.075 0.000 1.172 159 Q CA 1.055 56.901 55.803 0.073 0.000 1.089 159 Q CB 0.161 28.897 28.738 -0.004 0.000 1.174 159 Q HN 0.574 nan 8.270 nan 0.000 0.421 160 G N 1.567 110.402 108.800 0.058 0.000 2.347 160 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.247 160 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.247 160 G C 0.406 175.337 174.900 0.050 0.000 1.037 160 G CA 0.777 45.904 45.100 0.045 0.000 0.622 160 G HN 1.296 nan 8.290 nan 0.000 0.521 161 T N -2.218 112.380 114.554 0.073 0.000 2.867 161 T HA 0.606 4.956 4.350 -0.000 0.000 0.286 161 T C 1.800 176.510 174.700 0.016 0.000 1.022 161 T CA 0.518 62.644 62.100 0.043 0.000 0.933 161 T CB 1.134 70.031 68.868 0.048 0.000 1.280 161 T HN 1.156 nan 8.240 nan 0.000 0.566 162 G N -0.452 108.328 108.800 -0.034 0.000 2.408 162 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.217 162 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.217 162 G C 1.479 176.334 174.900 -0.075 0.000 1.150 162 G CA 0.352 45.419 45.100 -0.055 0.000 0.776 162 G HN 0.624 nan 8.290 nan 0.000 0.542 163 L N 0.762 121.891 121.223 -0.157 0.000 2.046 163 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 163 L C 3.397 180.292 176.870 0.041 0.000 1.077 163 L CA 0.979 55.702 54.840 -0.194 0.000 0.747 163 L CB -0.407 41.287 42.059 -0.608 0.000 0.896 163 L HN 0.295 nan 8.230 nan 0.000 0.432 164 A N -0.754 122.143 122.820 0.128 0.000 2.042 164 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 164 A C 1.274 178.937 177.584 0.132 0.000 1.167 164 A CA 1.179 53.337 52.037 0.202 0.000 0.649 164 A CB -0.601 18.501 19.000 0.170 0.000 0.809 164 A HN 0.461 nan 8.150 nan 0.000 0.457 165 Q N 0.971 120.812 119.800 0.068 0.000 2.313 165 Q HA 0.342 4.682 4.340 -0.000 0.000 0.266 165 Q C 0.119 176.126 176.000 0.012 0.000 0.989 165 Q CA 0.056 55.882 55.803 0.038 0.000 0.890 165 Q CB 0.782 29.531 28.738 0.019 0.000 1.200 165 Q HN 0.561 nan 8.270 nan 0.000 0.396 166 S N 0.901 116.597 115.700 -0.007 0.000 2.548 166 S HA 0.086 4.556 4.470 -0.000 0.000 0.277 166 S C 1.214 175.749 174.600 -0.108 0.000 1.315 166 S CA -0.882 57.279 58.200 -0.064 0.000 1.050 166 S CB 1.218 64.378 63.200 -0.068 0.000 0.918 166 S HN 0.501 nan 8.310 nan 0.000 0.497 167 V N 2.176 122.008 119.914 -0.136 0.000 2.418 167 V HA -0.244 3.876 4.120 -0.000 0.000 0.258 167 V C 2.466 178.378 176.094 -0.304 0.000 1.088 167 V CA 2.289 64.493 62.300 -0.160 0.000 1.091 167 V CB -1.055 30.674 31.823 -0.158 0.000 0.669 167 V HN 0.875 nan 8.190 nan 0.000 0.461 168 E N 0.415 120.380 120.200 -0.392 0.000 2.112 168 E HA 0.199 4.549 4.350 -0.000 0.000 0.190 168 E C 1.387 177.853 176.600 -0.223 0.000 0.979 168 E CA 0.890 56.962 56.400 -0.546 0.000 0.814 168 E CB -0.415 29.008 29.700 -0.462 0.000 0.762 168 E HN 0.737 nan 8.360 nan 0.000 0.460 169 G N 3.233 111.961 108.800 -0.119 0.000 2.722 169 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 169 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 169 G C -2.565 172.333 174.900 -0.004 0.000 1.282 169 G CA -0.401 44.678 45.100 -0.035 0.000 0.817 169 G HN 0.016 nan 8.290 nan 0.000 0.605 170 P HA 0.125 nan 4.420 nan 0.000 0.267 170 P C 1.341 178.668 177.300 0.045 0.000 1.201 170 P CA 0.588 63.706 63.100 0.030 0.000 0.775 170 P CB 0.843 32.562 31.700 0.032 0.000 0.854 171 S N 0.670 116.397 115.700 0.045 0.000 2.382 171 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 171 S C 1.827 176.464 174.600 0.062 0.000 1.027 171 S CA 1.356 59.589 58.200 0.055 0.000 0.991 171 S CB -0.892 62.335 63.200 0.046 0.000 0.823 171 S HN 0.487 nan 8.310 nan 0.000 0.469 172 E N 1.984 122.214 120.200 0.049 0.000 2.118 172 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 172 E C 1.764 178.394 176.600 0.049 0.000 0.992 172 E CA 1.524 57.951 56.400 0.044 0.000 0.804 172 E CB -0.414 29.306 29.700 0.033 0.000 0.741 172 E HN 0.635 nan 8.360 nan 0.000 0.458 173 N N -0.460 118.272 118.700 0.053 0.000 2.173 173 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 173 N C 1.614 177.178 175.510 0.090 0.000 1.025 173 N CA 1.042 54.122 53.050 0.051 0.000 0.852 173 N CB -0.094 38.419 38.487 0.043 0.000 0.998 173 N HN 0.168 nan 8.380 nan 0.000 0.427 174 I N 0.539 121.201 120.570 0.153 0.000 2.567 174 I HA -0.195 3.975 4.170 -0.000 0.000 0.257 174 I C 1.745 178.024 176.117 0.270 0.000 1.184 174 I CA 0.891 62.370 61.300 0.298 0.000 1.451 174 I CB -0.050 38.107 38.000 0.261 0.000 1.089 174 I HN 0.142 nan 8.210 nan 0.000 0.441 175 R N 0.613 121.201 120.500 0.147 0.000 2.240 175 R HA -0.003 4.337 4.340 -0.000 0.000 0.203 175 R C 1.017 177.365 176.300 0.080 0.000 1.011 175 R CA 0.683 56.851 56.100 0.112 0.000 1.007 175 R CB 0.179 30.522 30.300 0.073 0.000 0.911 175 R HN 0.309 nan 8.270 nan 0.000 0.468 176 K N -0.087 120.345 120.400 0.053 0.000 2.589 176 K HA 0.239 4.559 4.320 -0.000 0.000 0.198 176 K C -0.423 176.150 176.600 -0.045 0.000 1.114 176 K CA -0.185 56.108 56.287 0.009 0.000 1.070 176 K CB 1.021 33.527 32.500 0.010 0.000 0.860 176 K HN -0.024 nan 8.250 nan 0.000 0.536 177 L N 2.107 123.268 121.223 -0.102 0.000 2.453 177 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 177 L C 0.186 176.908 176.870 -0.247 0.000 1.182 177 L CA 0.286 54.994 54.840 -0.221 0.000 0.858 177 L CB 0.916 42.719 42.059 -0.427 0.000 1.120 177 L HN 0.090 nan 8.230 nan 0.000 0.474 178 S N 2.799 118.393 115.700 -0.177 0.000 2.578 178 S HA 0.248 4.718 4.470 -0.000 0.000 0.283 178 S C 0.958 175.470 174.600 -0.147 0.000 1.195 178 S CA -0.786 57.334 58.200 -0.134 0.000 1.050 178 S CB 1.886 65.041 63.200 -0.075 0.000 1.012 178 S HN 0.564 nan 8.310 nan 0.000 0.511 179 R N 1.983 122.416 120.500 -0.111 0.000 2.196 179 R HA -0.267 4.073 4.340 -0.000 0.000 0.259 179 R C 1.914 178.169 176.300 -0.074 0.000 1.154 179 R CA 2.353 58.402 56.100 -0.086 0.000 0.976 179 R CB -1.300 28.971 30.300 -0.048 0.000 0.888 179 R HN 0.789 nan 8.270 nan 0.000 0.453 180 A N 0.987 123.771 122.820 -0.060 0.000 1.824 180 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 180 A C 1.797 179.361 177.584 -0.033 0.000 1.209 180 A CA 2.003 54.016 52.037 -0.040 0.000 0.614 180 A CB -1.017 17.965 19.000 -0.030 0.000 0.852 180 A HN 0.463 nan 8.150 nan 0.000 0.447 181 D N 0.037 120.412 120.400 -0.041 0.000 2.286 181 D HA -0.215 4.425 4.640 -0.000 0.000 0.195 181 D C 1.708 178.014 176.300 0.009 0.000 1.012 181 D CA 1.385 55.374 54.000 -0.019 0.000 0.901 181 D CB -0.209 40.559 40.800 -0.053 0.000 0.903 181 D HN 0.270 nan 8.370 nan 0.000 0.451 182 L N 0.019 121.216 121.223 -0.044 0.000 1.994 182 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 182 L C 2.924 179.837 176.870 0.071 0.000 1.071 182 L CA 2.301 57.141 54.840 -0.000 0.000 0.745 182 L CB -1.968 40.052 42.059 -0.065 0.000 0.892 182 L HN 0.267 nan 8.230 nan 0.000 0.431 183 T N -1.020 113.542 114.554 0.013 0.000 2.788 183 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 183 T C 1.863 176.583 174.700 0.033 0.000 1.044 183 T CA 1.800 63.900 62.100 0.001 0.000 1.139 183 T CB -0.383 68.473 68.868 -0.020 0.000 0.867 183 T HN 0.319 nan 8.240 nan 0.000 0.454 184 E N -1.045 119.188 120.200 0.054 0.000 2.209 184 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 184 E C 1.759 178.452 176.600 0.156 0.000 0.993 184 E CA 0.982 57.425 56.400 0.073 0.000 0.819 184 E CB -0.198 29.542 29.700 0.068 0.000 0.745 184 E HN 0.809 nan 8.360 nan 0.000 0.477 185 Y N 0.518 120.864 120.300 0.076 0.000 2.201 185 Y HA -0.038 4.512 4.550 -0.000 0.000 0.292 185 Y C 1.850 177.892 175.900 0.237 0.000 1.119 185 Y CA 1.201 59.419 58.100 0.197 0.000 1.127 185 Y CB -0.397 38.147 38.460 0.140 0.000 1.019 185 Y HN -0.025 nan 8.280 nan 0.000 0.514 186 L N 0.150 121.395 121.223 0.036 0.000 1.956 186 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 186 L C 2.893 179.729 176.870 -0.056 0.000 1.073 186 L CA 2.160 56.890 54.840 -0.183 0.000 0.762 186 L CB -1.283 40.619 42.059 -0.261 0.000 0.889 186 L HN 0.450 nan 8.230 nan 0.000 0.433 187 S N -1.253 114.417 115.700 -0.050 0.000 2.419 187 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 187 S C 1.964 176.521 174.600 -0.073 0.000 1.019 187 S CA 2.187 60.359 58.200 -0.047 0.000 0.982 187 S CB -0.671 62.502 63.200 -0.045 0.000 0.789 187 S HN 0.448 nan 8.310 nan 0.000 0.490 188 T N 0.240 114.734 114.554 -0.099 0.000 2.809 188 T HA 0.030 4.380 4.350 -0.000 0.000 0.260 188 T C 1.594 176.043 174.700 -0.418 0.000 1.039 188 T CA 1.542 63.490 62.100 -0.254 0.000 1.141 188 T CB -0.269 68.419 68.868 -0.299 0.000 0.869 188 T HN 0.764 nan 8.240 nan 0.000 0.437 189 H N -1.177 117.787 119.070 -0.178 0.000 2.557 189 H HA 0.260 4.816 4.556 -0.000 0.000 0.281 189 H C 0.113 175.281 175.328 -0.265 0.000 0.990 189 H CA 0.049 55.936 56.048 -0.269 0.000 1.278 189 H CB -0.143 29.321 29.762 -0.498 0.000 1.451 189 H HN 0.227 nan 8.280 nan 0.000 0.516 190 Y N 3.016 123.196 120.300 -0.200 0.000 2.990 190 Y HA 0.076 4.626 4.550 0.000 0.000 0.360 190 Y C 0.534 176.342 175.900 -0.152 0.000 1.130 190 Y CA -0.184 57.812 58.100 -0.172 0.000 2.047 190 Y CB -1.074 37.288 38.460 -0.163 0.000 2.189 190 Y HN 0.096 nan 8.280 nan 0.000 0.406 191 T N -3.419 111.070 114.554 -0.108 0.000 2.841 191 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 191 T C 1.231 175.848 174.700 -0.139 0.000 1.000 191 T CA -0.489 61.549 62.100 -0.103 0.000 0.977 191 T CB 1.922 70.737 68.868 -0.087 0.000 0.979 191 T HN 0.332 nan 8.240 nan 0.000 0.446 192 A N 4.263 126.991 122.820 -0.153 0.000 1.923 192 A HA -0.105 4.215 4.320 -0.000 0.000 0.222 192 A C 0.258 177.769 177.584 -0.122 0.000 1.258 192 A CA 2.151 54.080 52.037 -0.179 0.000 0.670 192 A CB -2.098 16.811 19.000 -0.152 0.000 0.834 192 A HN 0.834 nan 8.150 nan 0.000 0.470 193 P HA -0.184 nan 4.420 nan 0.000 0.218 193 P C 0.868 178.132 177.300 -0.061 0.000 1.146 193 P CA 1.546 64.614 63.100 -0.054 0.000 0.813 193 P CB -0.197 31.482 31.700 -0.034 0.000 0.778 194 R N -1.636 118.809 120.500 -0.091 0.000 2.362 194 R HA 0.332 4.672 4.340 -0.000 0.000 0.227 194 R C 1.008 177.226 176.300 -0.136 0.000 0.905 194 R CA -0.018 56.019 56.100 -0.105 0.000 1.067 194 R CB 0.080 30.300 30.300 -0.134 0.000 1.078 194 R HN 0.289 nan 8.270 nan 0.000 0.516 195 M N 0.816 120.334 119.600 -0.137 0.000 2.508 195 M HA 0.407 4.887 4.480 -0.000 0.000 0.327 195 M C -0.726 175.537 176.300 -0.062 0.000 1.160 195 M CA -0.932 54.290 55.300 -0.130 0.000 0.980 195 M CB 2.633 35.111 32.600 -0.204 0.000 1.693 195 M HN -0.289 nan 8.290 nan 0.000 0.452 196 V N 3.476 123.414 119.914 0.040 0.000 2.588 196 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 196 V C -0.767 175.466 176.094 0.232 0.000 1.042 196 V CA -0.785 61.575 62.300 0.101 0.000 0.877 196 V CB 2.458 34.328 31.823 0.078 0.000 0.996 196 V HN 0.652 nan 8.190 nan 0.000 0.425 197 L N 4.952 126.293 121.223 0.196 0.000 2.264 197 L HA 0.832 5.172 4.340 -0.000 0.000 0.287 197 L C 0.073 177.078 176.870 0.226 0.000 1.039 197 L CA 0.171 55.176 54.840 0.274 0.000 0.829 197 L CB 0.626 42.874 42.059 0.316 0.000 1.211 197 L HN 0.870 nan 8.230 nan 0.000 0.427 198 A N 4.407 127.392 122.820 0.276 0.000 2.423 198 A HA 1.004 5.324 4.320 -0.000 0.000 0.304 198 A C -0.972 176.730 177.584 0.196 0.000 1.104 198 A CA -0.040 52.095 52.037 0.162 0.000 0.757 198 A CB 1.931 20.951 19.000 0.034 0.000 1.313 198 A HN 0.995 nan 8.150 nan 0.000 0.423 199 A N -0.559 122.322 122.820 0.102 0.000 2.601 199 A HA 0.954 5.274 4.320 -0.000 0.000 0.291 199 A C -0.774 176.831 177.584 0.036 0.000 1.075 199 A CA 0.046 52.141 52.037 0.097 0.000 0.671 199 A CB 0.784 19.844 19.000 0.100 0.000 1.277 199 A HN 2.654 nan 8.150 nan 0.000 0.417 200 A N -0.542 122.296 122.820 0.031 0.000 2.547 200 A HA 1.021 5.341 4.320 -0.000 0.000 0.297 200 A C 0.237 177.824 177.584 0.004 0.000 1.056 200 A CA 0.393 52.432 52.037 0.003 0.000 0.688 200 A CB 1.055 20.049 19.000 -0.011 0.000 1.282 200 A HN 2.849 nan 8.150 nan 0.000 0.400 201 G N 0.273 109.072 108.800 -0.002 0.000 2.272 201 G HA2 0.447 4.407 3.960 -0.000 0.000 0.068 201 G HA3 0.447 4.407 3.960 -0.000 0.000 0.068 201 G C 0.645 175.544 174.900 -0.001 0.000 1.073 201 G CA 0.443 45.542 45.100 -0.002 0.000 1.154 201 G HN 1.806 nan 8.290 nan 0.000 0.429 202 G N 0.143 108.944 108.800 0.002 0.000 3.233 202 G HA2 0.492 4.452 3.960 -0.000 0.000 0.234 202 G HA3 0.492 4.452 3.960 -0.000 0.000 0.234 202 G C 0.557 175.464 174.900 0.012 0.000 1.137 202 G CA 0.894 45.997 45.100 0.004 0.000 0.763 202 G HN 1.007 nan 8.290 nan 0.000 0.549 203 V N 1.271 121.195 119.914 0.018 0.000 2.763 203 V HA 0.120 4.240 4.120 -0.000 0.000 0.306 203 V C -0.073 176.046 176.094 0.042 0.000 1.059 203 V CA -0.137 62.182 62.300 0.031 0.000 1.138 203 V CB 1.285 33.132 31.823 0.041 0.000 0.940 203 V HN 0.176 nan 8.190 nan 0.000 0.489 204 E N 3.377 123.609 120.200 0.053 0.000 2.070 204 E HA 0.191 4.541 4.350 -0.000 0.000 0.261 204 E C 0.897 177.569 176.600 0.120 0.000 0.926 204 E CA -0.238 56.204 56.400 0.069 0.000 0.760 204 E CB 0.359 30.085 29.700 0.044 0.000 1.133 204 E HN 0.808 nan 8.360 nan 0.000 0.420 205 H N 3.183 122.260 119.070 0.012 0.000 2.237 205 H HA -0.401 4.155 4.556 -0.000 0.000 0.266 205 H C 1.867 177.208 175.328 0.021 0.000 1.136 205 H CA 2.724 58.783 56.048 0.017 0.000 1.236 205 H CB 0.403 30.172 29.762 0.013 0.000 1.480 205 H HN 0.551 nan 8.280 nan 0.000 0.570 206 Q N 0.113 119.896 119.800 -0.028 0.000 2.082 206 Q HA -0.282 4.058 4.340 -0.000 0.000 0.211 206 Q C 2.481 178.451 176.000 -0.049 0.000 1.002 206 Q CA 2.366 58.097 55.803 -0.121 0.000 0.868 206 Q CB -0.163 28.537 28.738 -0.063 0.000 0.931 206 Q HN 0.674 nan 8.270 nan 0.000 0.414 207 Q N -0.314 119.488 119.800 0.004 0.000 2.152 207 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 207 Q C 2.183 178.199 176.000 0.027 0.000 0.985 207 Q CA 1.407 57.219 55.803 0.015 0.000 0.863 207 Q CB -0.146 28.605 28.738 0.023 0.000 0.904 207 Q HN 0.395 nan 8.270 nan 0.000 0.422 208 L N 0.694 121.951 121.223 0.056 0.000 1.948 208 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 208 L C 2.048 178.957 176.870 0.065 0.000 1.074 208 L CA 1.573 56.462 54.840 0.083 0.000 0.753 208 L CB -0.930 41.227 42.059 0.165 0.000 0.888 208 L HN 0.203 nan 8.230 nan 0.000 0.432 209 L N -0.387 120.853 121.223 0.028 0.000 2.054 209 L HA -0.412 3.928 4.340 -0.000 0.000 0.240 209 L C 2.486 179.370 176.870 0.024 0.000 1.107 209 L CA 2.303 57.137 54.840 -0.010 0.000 0.833 209 L CB -1.214 40.746 42.059 -0.165 0.000 0.929 209 L HN 0.401 nan 8.230 nan 0.000 0.447 210 E N -0.320 119.878 120.200 -0.003 0.000 2.169 210 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 210 E C 2.399 179.026 176.600 0.045 0.000 1.016 210 E CA 1.894 58.301 56.400 0.012 0.000 0.817 210 E CB -0.460 29.240 29.700 -0.000 0.000 0.736 210 E HN 0.601 nan 8.360 nan 0.000 0.462 211 L N 0.649 121.910 121.223 0.063 0.000 2.072 211 L HA 0.186 4.526 4.340 -0.000 0.000 0.205 211 L C 2.596 179.551 176.870 0.142 0.000 1.079 211 L CA 2.037 56.951 54.840 0.124 0.000 0.752 211 L CB -1.714 40.371 42.059 0.044 0.000 0.906 211 L HN 0.293 nan 8.230 nan 0.000 0.436 212 A N -1.451 121.408 122.820 0.065 0.000 1.841 212 A HA -0.261 4.059 4.320 -0.000 0.000 0.214 212 A C 2.281 179.957 177.584 0.153 0.000 1.195 212 A CA 1.574 53.651 52.037 0.066 0.000 0.611 212 A CB -0.805 18.347 19.000 0.254 0.000 0.835 212 A HN 0.752 nan 8.150 nan 0.000 0.443 213 Q N -0.603 119.280 119.800 0.139 0.000 2.376 213 Q HA -0.232 4.108 4.340 -0.000 0.000 0.211 213 Q C 1.889 177.930 176.000 0.068 0.000 0.986 213 Q CA 1.980 57.847 55.803 0.107 0.000 0.886 213 Q CB -0.083 28.689 28.738 0.057 0.000 0.927 213 Q HN 0.709 nan 8.270 nan 0.000 0.457 214 K N -1.612 118.817 120.400 0.049 0.000 2.240 214 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 214 K C 1.097 177.603 176.600 -0.155 0.000 1.053 214 K CA 0.695 56.951 56.287 -0.051 0.000 0.973 214 K CB 0.239 32.699 32.500 -0.067 0.000 0.924 214 K HN 0.271 nan 8.250 nan 0.000 0.477 215 H N -1.418 117.569 119.070 -0.139 0.000 2.553 215 H HA 0.135 4.691 4.556 -0.000 0.000 0.265 215 H C -0.401 174.833 175.328 -0.157 0.000 0.964 215 H CA 0.329 56.254 56.048 -0.204 0.000 1.156 215 H CB 0.347 29.903 29.762 -0.343 0.000 1.411 215 H HN 0.007 nan 8.280 nan 0.000 0.558 216 F N 0.784 120.802 119.950 0.113 0.000 2.578 216 F HA 0.355 4.882 4.527 -0.000 0.000 0.314 216 F C 1.255 177.079 175.800 0.041 0.000 1.225 216 F CA -1.220 56.822 58.000 0.070 0.000 1.215 216 F CB 0.226 39.266 39.000 0.068 0.000 1.448 216 F HN 0.034 nan 8.300 nan 0.000 0.548 217 G N 0.756 109.668 108.800 0.186 0.000 3.353 217 G HA2 0.316 4.276 3.960 -0.000 0.000 0.247 217 G HA3 0.316 4.276 3.960 -0.000 0.000 0.247 217 G C 0.789 175.752 174.900 0.105 0.000 1.025 217 G CA -0.189 44.974 45.100 0.106 0.000 1.863 217 G HN 0.588 nan 8.290 nan 0.000 0.635 218 G N -0.910 107.960 108.800 0.118 0.000 2.444 218 G HA2 0.440 4.400 3.960 -0.000 0.000 0.268 218 G HA3 0.440 4.400 3.960 -0.000 0.000 0.268 218 G C -0.774 174.170 174.900 0.074 0.000 1.203 218 G CA -0.371 44.780 45.100 0.085 0.000 0.835 218 G HN 0.670 nan 8.290 nan 0.000 0.543 219 V N 4.241 124.212 119.914 0.095 0.000 2.488 219 V HA 0.564 4.684 4.120 -0.000 0.000 0.293 219 V C -2.215 173.984 176.094 0.175 0.000 1.027 219 V CA -1.769 60.594 62.300 0.105 0.000 0.862 219 V CB 2.224 34.122 31.823 0.125 0.000 1.008 219 V HN 0.742 nan 8.190 nan 0.000 0.428 220 P HA 0.336 nan 4.420 nan 0.000 0.291 220 P C -0.071 177.318 177.300 0.149 0.000 1.340 220 P CA -0.125 63.053 63.100 0.130 0.000 0.799 220 P CB 1.165 32.898 31.700 0.054 0.000 0.917 221 F N 1.126 121.070 119.950 -0.012 0.000 2.103 221 F HA -0.027 4.500 4.527 0.000 0.000 0.278 221 F C 1.984 177.786 175.800 0.003 0.000 1.176 221 F CA 0.896 58.894 58.000 -0.003 0.000 1.116 221 F CB -1.444 37.551 39.000 -0.008 0.000 1.030 221 F HN 0.216 nan 8.300 nan 0.000 0.498 222 T N -0.500 114.189 114.554 0.224 0.000 2.709 222 T HA -0.204 4.146 4.350 -0.000 0.000 0.345 222 T C 0.639 175.381 174.700 0.070 0.000 1.086 222 T CA 0.529 62.684 62.100 0.092 0.000 1.084 222 T CB -0.190 68.650 68.868 -0.047 0.000 1.000 222 T HN 0.459 nan 8.240 nan 0.000 0.549 223 Y N -0.397 119.929 120.300 0.044 0.000 2.395 223 Y HA 0.108 4.658 4.550 0.000 0.000 0.293 223 Y C 1.780 177.694 175.900 0.024 0.000 1.123 223 Y CA 0.746 58.863 58.100 0.029 0.000 1.227 223 Y CB -0.760 37.713 38.460 0.022 0.000 1.012 223 Y HN 0.511 nan 8.280 nan 0.000 0.552 224 D N 1.543 121.544 120.400 -0.666 0.000 2.095 224 D HA -0.215 4.425 4.640 -0.000 0.000 0.192 224 D C 1.433 177.629 176.300 -0.173 0.000 0.990 224 D CA 1.892 55.591 54.000 -0.501 0.000 0.836 224 D CB -0.562 39.944 40.800 -0.489 0.000 0.979 224 D HN 0.377 nan 8.370 nan 0.000 0.447 225 D N 0.451 120.776 120.400 -0.126 0.000 2.218 225 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 225 D C 1.423 177.710 176.300 -0.022 0.000 1.007 225 D CA 1.280 55.248 54.000 -0.054 0.000 0.879 225 D CB -0.450 40.346 40.800 -0.007 0.000 0.918 225 D HN 0.281 nan 8.370 nan 0.000 0.449 226 D N -0.961 119.441 120.400 0.003 0.000 2.349 226 D HA 0.184 4.824 4.640 -0.000 0.000 0.215 226 D C -0.267 176.053 176.300 0.034 0.000 1.016 226 D CA 0.152 54.168 54.000 0.026 0.000 0.870 226 D CB 0.243 41.074 40.800 0.052 0.000 0.917 226 D HN 0.133 nan 8.370 nan 0.000 0.524 227 A N 0.200 123.039 122.820 0.031 0.000 2.304 227 A HA 0.542 4.862 4.320 -0.000 0.000 0.323 227 A C -0.822 176.777 177.584 0.025 0.000 1.195 227 A CA -0.644 51.423 52.037 0.050 0.000 0.826 227 A CB 1.599 20.659 19.000 0.101 0.000 1.184 227 A HN 0.072 nan 8.150 nan 0.000 0.496 228 V N 5.690 125.626 119.914 0.037 0.000 2.348 228 V HA 0.460 4.580 4.120 -0.000 0.000 0.270 228 V C -1.864 174.269 176.094 0.065 0.000 1.037 228 V CA -1.825 60.500 62.300 0.041 0.000 0.872 228 V CB 1.028 32.875 31.823 0.040 0.000 1.002 228 V HN 0.902 nan 8.190 nan 0.000 0.464 229 P HA 0.153 nan 4.420 nan 0.000 0.264 229 P C -0.209 177.149 177.300 0.097 0.000 1.193 229 P CA 0.112 63.261 63.100 0.082 0.000 0.763 229 P CB 0.541 32.291 31.700 0.083 0.000 0.810 230 T N 1.128 115.723 114.554 0.068 0.000 2.856 230 T HA 0.431 4.781 4.350 -0.000 0.000 0.292 230 T C 0.513 175.225 174.700 0.019 0.000 0.980 230 T CA -0.900 61.233 62.100 0.054 0.000 1.091 230 T CB 0.735 69.633 68.868 0.050 0.000 0.936 230 T HN 0.243 nan 8.240 nan 0.000 0.503 231 L N 2.526 123.734 121.223 -0.025 0.000 2.436 231 L HA 0.263 4.603 4.340 -0.000 0.000 0.265 231 L C 0.919 177.752 176.870 -0.062 0.000 1.168 231 L CA -0.664 54.118 54.840 -0.096 0.000 0.815 231 L CB 0.898 42.817 42.059 -0.234 0.000 1.109 231 L HN 0.797 nan 8.230 nan 0.000 0.462 232 S N 1.712 117.372 115.700 -0.067 0.000 2.537 232 S HA 0.013 4.483 4.470 -0.000 0.000 0.286 232 S C -0.012 174.561 174.600 -0.044 0.000 1.299 232 S CA -0.244 57.933 58.200 -0.038 0.000 1.067 232 S CB 0.493 63.673 63.200 -0.033 0.000 0.864 232 S HN 0.328 nan 8.310 nan 0.000 0.494 233 K N 1.925 122.317 120.400 -0.013 0.000 2.448 233 K HA 0.113 4.433 4.320 -0.000 0.000 0.278 233 K C -0.933 175.671 176.600 0.007 0.000 1.009 233 K CA 0.003 56.289 56.287 -0.000 0.000 0.995 233 K CB 0.132 32.648 32.500 0.026 0.000 0.917 233 K HN 0.640 nan 8.250 nan 0.000 0.481 234 C N 5.168 124.473 119.300 0.008 0.000 2.273 234 C HA 0.352 4.812 4.460 -0.000 0.000 0.328 234 C C 0.077 175.198 174.990 0.218 0.000 1.275 234 C CA -0.817 58.236 59.018 0.059 0.000 1.704 234 C CB -0.009 27.671 27.740 -0.099 0.000 2.326 234 C HN 0.841 nan 8.230 nan 0.000 0.517 235 R N 3.010 123.630 120.500 0.201 0.000 2.351 235 R HA 0.173 4.513 4.340 -0.000 0.000 0.318 235 R C -0.505 175.977 176.300 0.302 0.000 1.055 235 R CA -0.197 56.027 56.100 0.207 0.000 0.968 235 R CB 0.192 30.558 30.300 0.111 0.000 0.974 235 R HN 0.650 nan 8.270 nan 0.000 0.439 236 F N 3.441 123.453 119.950 0.103 0.000 2.429 236 F HA 0.199 4.726 4.527 -0.000 0.000 0.348 236 F C -0.455 175.306 175.800 -0.065 0.000 1.109 236 F CA 0.294 58.261 58.000 -0.055 0.000 1.232 236 F CB 1.398 40.342 39.000 -0.094 0.000 1.157 236 F HN 0.443 nan 8.300 nan 0.000 0.564 237 T N 5.241 119.367 114.554 -0.713 0.000 3.133 237 T HA 0.316 4.666 4.350 -0.000 0.000 0.368 237 T C 0.095 174.372 174.700 -0.706 0.000 1.190 237 T CA -0.458 61.319 62.100 -0.538 0.000 1.282 237 T CB 0.362 69.069 68.868 -0.269 0.000 1.042 237 T HN 0.970 nan 8.240 nan 0.000 0.536 238 G N 2.875 111.254 108.800 -0.702 0.000 2.101 238 G HA2 0.369 4.329 3.960 -0.000 0.000 0.262 238 G HA3 0.369 4.329 3.960 -0.000 0.000 0.262 238 G C 0.320 175.011 174.900 -0.349 0.000 1.041 238 G CA 0.385 45.221 45.100 -0.441 0.000 1.002 238 G HN 0.894 nan 8.290 nan 0.000 0.403 239 S N 1.467 117.001 115.700 -0.276 0.000 2.694 239 S HA 0.704 5.174 4.470 -0.000 0.000 0.273 239 S C -0.860 173.689 174.600 -0.085 0.000 1.180 239 S CA -0.672 57.338 58.200 -0.317 0.000 0.864 239 S CB 1.520 64.552 63.200 -0.280 0.000 1.198 239 S HN 1.163 nan 8.310 nan 0.000 0.499 240 Q N 0.070 119.815 119.800 -0.093 0.000 2.544 240 Q HA 0.844 5.184 4.340 -0.000 0.000 0.291 240 Q C -1.434 174.538 176.000 -0.046 0.000 1.068 240 Q CA -1.162 54.648 55.803 0.011 0.000 0.785 240 Q CB 2.179 30.994 28.738 0.127 0.000 1.481 240 Q HN 0.924 nan 8.270 nan 0.000 0.430 241 I N 0.478 121.027 120.570 -0.036 0.000 2.611 241 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 241 I C -1.761 174.314 176.117 -0.070 0.000 1.184 241 I CA -0.588 60.657 61.300 -0.091 0.000 1.054 241 I CB 1.614 39.529 38.000 -0.142 0.000 1.257 241 I HN 0.683 nan 8.210 nan 0.000 0.435 242 R N 5.450 125.908 120.500 -0.070 0.000 2.360 242 R HA 0.484 4.824 4.340 -0.000 0.000 0.318 242 R C -0.399 175.875 176.300 -0.043 0.000 0.950 242 R CA -0.539 55.545 56.100 -0.026 0.000 0.837 242 R CB 1.167 31.468 30.300 0.001 0.000 1.165 242 R HN 0.783 nan 8.270 nan 0.000 0.458 243 H N 2.904 121.979 119.070 0.008 0.000 2.410 243 H HA 0.253 4.809 4.556 -0.000 0.000 0.232 243 H C 0.297 175.665 175.328 0.067 0.000 1.535 243 H CA -0.798 55.275 56.048 0.041 0.000 1.310 243 H CB 0.161 30.034 29.762 0.184 0.000 1.518 243 H HN 0.500 nan 8.280 nan 0.000 0.545 244 R N 1.011 121.533 120.500 0.035 0.000 2.784 244 R HA 0.312 4.652 4.340 -0.000 0.000 0.266 244 R C -0.384 175.935 176.300 0.032 0.000 1.044 244 R CA 0.564 56.684 56.100 0.033 0.000 1.151 244 R CB 0.355 30.669 30.300 0.023 0.000 1.037 244 R HN 0.792 nan 8.270 nan 0.000 0.478 245 E N 2.052 122.267 120.200 0.025 0.000 2.667 245 E HA 0.010 4.360 4.350 -0.000 0.000 0.386 245 E C -1.045 175.562 176.600 0.013 0.000 1.000 245 E CA -0.310 56.102 56.400 0.019 0.000 0.722 245 E CB 0.207 29.920 29.700 0.022 0.000 1.529 245 E HN 0.713 nan 8.360 nan 0.000 0.390 246 D N 2.570 122.978 120.400 0.013 0.000 2.403 246 D HA -0.065 4.575 4.640 -0.000 0.000 0.227 246 D C 1.581 177.886 176.300 0.009 0.000 0.995 246 D CA 1.050 55.057 54.000 0.012 0.000 0.928 246 D CB 0.214 41.022 40.800 0.012 0.000 0.887 246 D HN 0.588 nan 8.370 nan 0.000 0.529 247 G N 0.273 109.079 108.800 0.009 0.000 2.534 247 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.217 247 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.217 247 G C 0.874 175.777 174.900 0.005 0.000 1.128 247 G CA -0.068 45.037 45.100 0.008 0.000 0.784 247 G HN 0.197 nan 8.290 nan 0.000 0.542 248 L N 1.056 122.279 121.223 -0.001 0.000 2.375 248 L HA 0.215 4.555 4.340 -0.000 0.000 0.271 248 L C -0.589 176.277 176.870 -0.007 0.000 1.107 248 L CA -1.841 52.992 54.840 -0.011 0.000 0.806 248 L CB 1.520 43.557 42.059 -0.035 0.000 1.146 248 L HN -0.046 nan 8.230 nan 0.000 0.447 249 P HA -0.141 nan 4.420 nan 0.000 0.216 249 P C -0.247 177.061 177.300 0.012 0.000 1.157 249 P CA 1.720 64.827 63.100 0.011 0.000 0.880 249 P CB 0.144 31.856 31.700 0.021 0.000 0.791 250 L N -5.391 115.827 121.223 -0.010 0.000 2.892 250 L HA 0.824 5.164 4.340 -0.000 0.000 0.269 250 L C -1.525 175.305 176.870 -0.067 0.000 1.058 250 L CA -1.644 53.198 54.840 0.003 0.000 0.923 250 L CB 0.728 42.824 42.059 0.061 0.000 1.518 250 L HN -0.133 nan 8.230 nan 0.000 0.402 251 A N -0.084 122.737 122.820 0.002 0.000 2.306 251 A HA 0.835 5.155 4.320 -0.000 0.000 0.330 251 A C -0.892 176.762 177.584 0.118 0.000 1.146 251 A CA -0.332 51.701 52.037 -0.007 0.000 0.827 251 A CB 0.397 19.437 19.000 0.066 0.000 1.178 251 A HN 0.832 nan 8.150 nan 0.000 0.490 252 H N -0.438 118.705 119.070 0.122 0.000 2.569 252 H HA 0.696 5.252 4.556 -0.000 0.000 0.357 252 H C -0.996 174.342 175.328 0.016 0.000 1.153 252 H CA -0.953 55.188 56.048 0.155 0.000 1.193 252 H CB 1.707 31.679 29.762 0.350 0.000 1.602 252 H HN 0.346 nan 8.280 nan 0.000 0.523 253 V N 0.860 120.723 119.914 -0.085 0.000 2.733 253 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 253 V C -0.610 175.313 176.094 -0.285 0.000 1.084 253 V CA -0.881 61.212 62.300 -0.344 0.000 0.905 253 V CB 1.880 33.220 31.823 -0.804 0.000 1.010 253 V HN 0.976 nan 8.190 nan 0.000 0.424 254 A N 5.406 128.108 122.820 -0.196 0.000 2.414 254 A HA 0.893 5.213 4.320 -0.000 0.000 0.286 254 A C -1.216 176.228 177.584 -0.233 0.000 1.073 254 A CA -0.332 51.572 52.037 -0.223 0.000 0.727 254 A CB 1.162 19.886 19.000 -0.461 0.000 1.215 254 A HN 0.836 nan 8.150 nan 0.000 0.430 255 I N 1.537 121.883 120.570 -0.373 0.000 2.785 255 I HA 0.874 5.044 4.170 -0.000 0.000 0.302 255 I C -0.185 175.805 176.117 -0.212 0.000 1.069 255 I CA -0.575 60.535 61.300 -0.317 0.000 1.045 255 I CB 2.169 39.893 38.000 -0.460 0.000 1.236 255 I HN 0.978 nan 8.210 nan 0.000 0.429 256 A N 5.064 127.909 122.820 0.043 0.000 2.586 256 A HA 0.665 4.985 4.320 -0.000 0.000 0.291 256 A C -1.523 176.191 177.584 0.216 0.000 1.062 256 A CA -0.454 51.667 52.037 0.140 0.000 0.666 256 A CB 1.258 20.285 19.000 0.045 0.000 1.281 256 A HN 0.698 nan 8.150 nan 0.000 0.421 257 V N -1.413 118.549 119.914 0.081 0.000 3.096 257 V HA 0.768 4.888 4.120 -0.000 0.000 0.319 257 V C 0.228 176.083 176.094 -0.398 0.000 1.103 257 V CA -0.721 61.588 62.300 0.016 0.000 1.016 257 V CB 1.448 33.246 31.823 -0.043 0.000 1.090 257 V HN 1.066 nan 8.190 nan 0.000 0.449 258 E N 0.919 120.631 120.200 -0.812 0.000 2.384 258 E HA 0.424 4.774 4.350 -0.000 0.000 0.266 258 E C 0.305 176.718 176.600 -0.311 0.000 1.012 258 E CA 0.187 56.008 56.400 -0.963 0.000 0.901 258 E CB 0.829 30.021 29.700 -0.846 0.000 0.967 258 E HN 1.121 nan 8.360 nan 0.000 0.435 259 G N 4.138 112.815 108.800 -0.206 0.000 2.425 259 G HA2 0.214 4.174 3.960 -0.000 0.000 0.302 259 G HA3 0.214 4.174 3.960 -0.000 0.000 0.302 259 G C -1.631 173.214 174.900 -0.092 0.000 1.159 259 G CA -1.054 43.963 45.100 -0.138 0.000 0.865 259 G HN 0.502 nan 8.290 nan 0.000 0.515 260 P HA 0.049 nan 4.420 nan 0.000 0.214 260 P C 0.819 178.103 177.300 -0.028 0.000 1.162 260 P CA 1.598 64.635 63.100 -0.105 0.000 0.879 260 P CB 0.242 31.802 31.700 -0.234 0.000 0.786 261 G N -1.665 107.114 108.800 -0.035 0.000 2.627 261 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.680 261 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.680 261 G C -0.138 174.813 174.900 0.084 0.000 1.341 261 G CA -0.422 44.694 45.100 0.028 0.000 0.835 261 G HN -0.043 nan 8.290 nan 0.000 0.643 262 W N 1.330 122.659 121.300 0.048 0.000 2.280 262 W HA -0.090 4.570 4.660 -0.000 0.000 0.332 262 W C 2.993 179.643 176.519 0.218 0.000 1.300 262 W CA 3.568 60.913 57.345 -0.000 0.000 1.274 262 W CB -0.818 28.428 29.460 -0.356 0.000 1.141 262 W HN 1.249 nan 8.180 nan 0.000 0.474 263 A N -0.127 122.959 122.820 0.444 0.000 1.883 263 A HA -0.339 3.981 4.320 -0.000 0.000 0.222 263 A C 0.791 178.597 177.584 0.370 0.000 1.339 263 A CA 2.033 54.308 52.037 0.396 0.000 0.692 263 A CB -1.738 17.430 19.000 0.281 0.000 0.845 263 A HN 0.428 nan 8.150 nan 0.000 0.467 264 H N 1.114 120.307 119.070 0.204 0.000 3.223 264 H HA 0.061 4.617 4.556 -0.000 0.000 0.287 264 H C -1.757 173.661 175.328 0.150 0.000 0.910 264 H CA -0.260 55.875 56.048 0.145 0.000 1.406 264 H CB 0.510 30.328 29.762 0.094 0.000 1.377 264 H HN 0.122 nan 8.280 nan 0.000 0.556 265 P HA -0.131 nan 4.420 nan 0.000 0.222 265 P C 0.868 178.120 177.300 -0.079 0.000 1.147 265 P CA 1.145 64.197 63.100 -0.080 0.000 0.790 265 P CB 0.388 32.007 31.700 -0.135 0.000 0.780 266 D N -0.787 119.508 120.400 -0.175 0.000 2.264 266 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 266 D C 1.858 178.121 176.300 -0.061 0.000 0.966 266 D CA 0.649 54.627 54.000 -0.036 0.000 0.864 266 D CB -0.496 40.387 40.800 0.138 0.000 0.933 266 D HN 0.207 nan 8.370 nan 0.000 0.499 267 L N 0.584 121.798 121.223 -0.015 0.000 2.357 267 L HA -0.189 4.151 4.340 -0.000 0.000 0.220 267 L C 2.056 178.862 176.870 -0.106 0.000 1.123 267 L CA 0.330 55.117 54.840 -0.089 0.000 0.782 267 L CB -0.169 41.894 42.059 0.007 0.000 0.910 267 L HN -0.034 nan 8.230 nan 0.000 0.442 268 V N -0.464 119.411 119.914 -0.065 0.000 2.251 268 V HA -0.215 3.905 4.120 -0.000 0.000 0.233 268 V C 2.613 178.648 176.094 -0.100 0.000 1.041 268 V CA 1.557 63.801 62.300 -0.094 0.000 1.000 268 V CB -1.110 30.700 31.823 -0.022 0.000 0.643 268 V HN 0.436 nan 8.190 nan 0.000 0.460 269 A N -0.145 122.632 122.820 -0.073 0.000 1.954 269 A HA -0.317 4.003 4.320 -0.000 0.000 0.222 269 A C 2.192 179.712 177.584 -0.106 0.000 1.199 269 A CA 2.706 54.701 52.037 -0.071 0.000 0.657 269 A CB -0.869 18.096 19.000 -0.058 0.000 0.823 269 A HN 0.486 nan 8.150 nan 0.000 0.463 270 L N -1.144 119.970 121.223 -0.182 0.000 2.046 270 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 270 L C 2.520 179.316 176.870 -0.123 0.000 1.077 270 L CA 2.591 57.255 54.840 -0.293 0.000 0.747 270 L CB -0.626 41.132 42.059 -0.502 0.000 0.896 270 L HN 0.465 nan 8.230 nan 0.000 0.432 271 Q N -1.017 118.721 119.800 -0.104 0.000 2.124 271 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 271 Q C 2.130 178.132 176.000 0.003 0.000 0.977 271 Q CA 1.955 57.728 55.803 -0.051 0.000 0.850 271 Q CB -0.366 28.285 28.738 -0.145 0.000 0.901 271 Q HN 0.424 nan 8.270 nan 0.000 0.429 272 V N 0.316 120.220 119.914 -0.017 0.000 2.407 272 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 272 V C 2.145 178.273 176.094 0.057 0.000 1.055 272 V CA 1.495 63.807 62.300 0.021 0.000 1.049 272 V CB -1.237 30.586 31.823 -0.001 0.000 0.662 272 V HN 0.474 nan 8.190 nan 0.000 0.455 273 A N 0.818 123.671 122.820 0.055 0.000 1.842 273 A HA -0.338 3.982 4.320 -0.000 0.000 0.217 273 A C 1.997 179.686 177.584 0.176 0.000 1.206 273 A CA 2.523 54.627 52.037 0.113 0.000 0.630 273 A CB -1.146 17.932 19.000 0.131 0.000 0.839 273 A HN 0.659 nan 8.150 nan 0.000 0.447 274 N N -0.005 118.842 118.700 0.244 0.000 2.417 274 N HA -0.113 4.627 4.740 -0.000 0.000 0.187 274 N C 1.662 177.251 175.510 0.132 0.000 1.027 274 N CA 0.698 53.869 53.050 0.202 0.000 0.891 274 N CB -0.198 38.409 38.487 0.200 0.000 0.956 274 N HN 0.580 nan 8.380 nan 0.000 0.442 275 A N 0.901 123.799 122.820 0.130 0.000 1.929 275 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 275 A C 2.044 179.608 177.584 -0.034 0.000 1.176 275 A CA 0.667 52.785 52.037 0.136 0.000 0.628 275 A CB -0.276 18.862 19.000 0.230 0.000 0.816 275 A HN 0.184 nan 8.150 nan 0.000 0.444 276 I N 0.261 120.839 120.570 0.014 0.000 2.315 276 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 276 I C 2.303 178.404 176.117 -0.026 0.000 1.117 276 I CA 1.637 62.927 61.300 -0.016 0.000 1.404 276 I CB -0.229 37.780 38.000 0.016 0.000 1.071 276 I HN 0.567 nan 8.210 nan 0.000 0.419 277 I N -2.344 118.236 120.570 0.016 0.000 3.708 277 I HA 0.395 4.565 4.170 -0.000 0.000 0.302 277 I C 1.655 177.857 176.117 0.140 0.000 1.255 277 I CA 0.461 61.781 61.300 0.032 0.000 1.362 277 I CB -0.584 37.404 38.000 -0.020 0.000 1.100 277 I HN 0.214 nan 8.210 nan 0.000 0.434 278 G N 2.943 111.787 108.800 0.072 0.000 2.661 278 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.327 278 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.327 278 G C 0.028 175.102 174.900 0.289 0.000 1.320 278 G CA 1.106 46.233 45.100 0.046 0.000 0.997 278 G HN 0.998 nan 8.290 nan 0.000 0.543 279 H N -3.257 115.770 119.070 -0.071 0.000 3.016 279 H HA 0.703 5.259 4.556 -0.000 0.000 0.362 279 H C -1.011 173.773 175.328 -0.907 0.000 1.233 279 H CA -0.958 54.723 56.048 -0.611 0.000 1.124 279 H CB 1.884 31.530 29.762 -0.193 0.000 1.850 279 H HN 0.888 nan 8.280 nan 0.000 0.549 280 Y N 1.026 120.396 120.300 -1.550 0.000 2.662 280 Y HA 0.444 4.994 4.550 -0.000 0.000 0.335 280 Y C -1.501 173.935 175.900 -0.773 0.000 1.066 280 Y CA -0.742 56.604 58.100 -1.257 0.000 1.116 280 Y CB 2.591 40.545 38.460 -0.844 0.000 1.308 280 Y HN 0.976 nan 8.280 nan 0.000 0.502 281 D N 1.308 120.796 120.400 -1.519 0.000 2.227 281 D HA 0.121 4.761 4.640 -0.000 0.000 0.176 281 D C -0.247 175.654 176.300 -0.664 0.000 1.228 281 D CA -0.355 53.280 54.000 -0.608 0.000 1.043 281 D CB 0.313 41.076 40.800 -0.063 0.000 1.758 281 D HN 0.673 nan 8.370 nan 0.000 0.544 282 R N 0.852 121.023 120.500 -0.548 0.000 2.462 282 R HA -0.288 4.052 4.340 -0.000 0.000 0.270 282 R C 1.679 177.923 176.300 -0.094 0.000 1.172 282 R CA 2.441 58.430 56.100 -0.185 0.000 1.044 282 R CB -0.641 29.681 30.300 0.037 0.000 0.849 282 R HN 0.680 nan 8.270 nan 0.000 0.513 283 T N -3.543 110.964 114.554 -0.079 0.000 3.035 283 T HA -0.051 4.299 4.350 -0.000 0.000 0.259 283 T C 1.366 176.056 174.700 -0.016 0.000 1.078 283 T CA 0.324 62.398 62.100 -0.044 0.000 1.132 283 T CB -0.209 68.611 68.868 -0.079 0.000 0.900 283 T HN 0.140 nan 8.240 nan 0.000 0.480 284 Y N 3.232 123.399 120.300 -0.221 0.000 1.740 284 Y HA 0.026 4.576 4.550 -0.000 0.000 0.194 284 Y C 1.988 177.893 175.900 0.008 0.000 1.024 284 Y CA 1.580 59.620 58.100 -0.101 0.000 0.930 284 Y CB -1.157 37.270 38.460 -0.055 0.000 0.802 284 Y HN 0.619 nan 8.280 nan 0.000 0.571 285 G N -1.813 107.135 108.800 0.247 0.000 2.604 285 G HA2 0.416 4.376 3.960 -0.000 0.000 0.225 285 G HA3 0.416 4.376 3.960 -0.000 0.000 0.225 285 G C -0.261 174.734 174.900 0.158 0.000 1.059 285 G CA -0.204 44.981 45.100 0.142 0.000 1.203 285 G HN 1.175 nan 8.290 nan 0.000 0.630 286 G N -0.853 107.919 108.800 -0.047 0.000 2.374 286 G HA2 0.588 4.548 3.960 -0.000 0.000 0.298 286 G HA3 0.588 4.548 3.960 -0.000 0.000 0.298 286 G C 0.571 175.148 174.900 -0.538 0.000 2.674 286 G CA 0.641 45.556 45.100 -0.310 0.000 0.775 286 G HN 1.450 nan 8.290 nan 0.000 0.437 287 G N 0.365 109.032 108.800 -0.222 0.000 3.126 287 G HA2 0.299 4.259 3.960 -0.000 0.000 0.224 287 G HA3 0.299 4.259 3.960 -0.000 0.000 0.224 287 G C 1.138 175.966 174.900 -0.121 0.000 1.142 287 G CA 0.096 45.082 45.100 -0.190 0.000 0.759 287 G HN 0.529 nan 8.290 nan 0.000 0.550 288 L N 0.014 121.188 121.223 -0.081 0.000 2.693 288 L HA 0.295 4.635 4.340 -0.000 0.000 0.235 288 L C 0.857 177.783 176.870 0.093 0.000 1.127 288 L CA -0.481 54.363 54.840 0.006 0.000 0.914 288 L CB -0.173 41.901 42.059 0.026 0.000 1.193 288 L HN 0.217 nan 8.230 nan 0.000 0.502 289 H N 0.526 119.610 119.070 0.023 0.000 3.152 289 H HA -0.103 4.453 4.556 -0.000 0.000 0.352 289 H C 0.961 176.292 175.328 0.006 0.000 1.172 289 H CA 0.231 56.294 56.048 0.026 0.000 1.351 289 H CB 0.439 30.215 29.762 0.024 0.000 1.258 289 H HN 0.267 nan 8.280 nan 0.000 0.600 290 S N 1.122 116.888 115.700 0.110 0.000 2.580 290 S HA -0.057 4.413 4.470 -0.000 0.000 0.266 290 S C 1.497 176.109 174.600 0.020 0.000 1.354 290 S CA -0.209 58.007 58.200 0.027 0.000 1.008 290 S CB 1.279 64.457 63.200 -0.038 0.000 0.898 290 S HN 0.691 nan 8.310 nan 0.000 0.555 291 S N 2.083 117.783 115.700 0.000 0.000 2.472 291 S HA -0.276 4.194 4.470 -0.000 0.000 0.292 291 S C 1.335 175.930 174.600 -0.009 0.000 1.175 291 S CA 2.115 60.310 58.200 -0.008 0.000 1.249 291 S CB -1.746 61.443 63.200 -0.019 0.000 1.208 291 S HN 1.626 nan 8.310 nan 0.000 0.442 292 S N 2.089 117.778 115.700 -0.018 0.000 3.366 292 S HA -0.093 4.377 4.470 -0.000 0.000 0.256 292 S C -1.711 172.900 174.600 0.018 0.000 0.525 292 S CA 0.167 58.370 58.200 0.007 0.000 1.853 292 S CB -0.826 62.388 63.200 0.024 0.000 1.078 292 S HN 0.306 nan 8.310 nan 0.000 0.492 293 P HA -0.088 nan 4.420 nan 0.000 0.216 293 P C 1.765 179.007 177.300 -0.096 0.000 1.153 293 P CA 0.245 63.308 63.100 -0.062 0.000 0.848 293 P CB 0.004 31.654 31.700 -0.084 0.000 0.787 294 L N -0.218 120.913 121.223 -0.153 0.000 2.064 294 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 294 L C 2.125 178.972 176.870 -0.038 0.000 1.077 294 L CA 2.282 56.943 54.840 -0.298 0.000 0.766 294 L CB -1.550 40.120 42.059 -0.647 0.000 0.890 294 L HN -0.087 nan 8.230 nan 0.000 0.435 295 A N -1.284 121.646 122.820 0.183 0.000 1.825 295 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 295 A C 2.510 180.012 177.584 -0.138 0.000 1.206 295 A CA 2.584 54.720 52.037 0.165 0.000 0.609 295 A CB -1.520 17.655 19.000 0.291 0.000 0.851 295 A HN 0.599 nan 8.150 nan 0.000 0.445 296 S N 0.359 116.020 115.700 -0.066 0.000 2.427 296 S HA -0.262 4.208 4.470 -0.000 0.000 0.231 296 S C 1.906 176.390 174.600 -0.193 0.000 1.045 296 S CA 2.138 60.260 58.200 -0.131 0.000 1.154 296 S CB -0.991 62.172 63.200 -0.063 0.000 1.093 296 S HN 0.463 nan 8.310 nan 0.000 0.422 297 I N 1.594 122.068 120.570 -0.160 0.000 2.236 297 I HA -0.308 3.862 4.170 -0.000 0.000 0.249 297 I C 2.907 178.890 176.117 -0.223 0.000 1.102 297 I CA 1.064 62.262 61.300 -0.169 0.000 1.365 297 I CB -0.475 37.427 38.000 -0.164 0.000 1.051 297 I HN 0.475 nan 8.210 nan 0.000 0.420 298 A N 0.187 122.835 122.820 -0.288 0.000 2.019 298 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 298 A C 2.362 179.678 177.584 -0.446 0.000 1.164 298 A CA 1.636 53.454 52.037 -0.365 0.000 0.644 298 A CB -0.580 18.178 19.000 -0.403 0.000 0.805 298 A HN 0.285 nan 8.150 nan 0.000 0.449 299 V N -0.707 118.925 119.914 -0.471 0.000 2.283 299 V HA -0.044 4.076 4.120 -0.000 0.000 0.239 299 V C 3.131 179.107 176.094 -0.198 0.000 1.035 299 V CA 2.345 64.426 62.300 -0.365 0.000 1.018 299 V CB -1.717 29.902 31.823 -0.340 0.000 0.658 299 V HN 0.625 nan 8.190 nan 0.000 0.459 300 T N 0.730 115.183 114.554 -0.167 0.000 2.620 300 T HA -0.301 4.049 4.350 -0.000 0.000 0.267 300 T C 1.439 176.083 174.700 -0.094 0.000 1.044 300 T CA 2.312 64.346 62.100 -0.110 0.000 1.161 300 T CB -0.545 68.267 68.868 -0.094 0.000 0.862 300 T HN 0.412 nan 8.240 nan 0.000 0.438 301 N N 1.053 119.688 118.700 -0.108 0.000 2.251 301 N HA 0.121 4.861 4.740 -0.000 0.000 0.217 301 N C -0.494 174.961 175.510 -0.093 0.000 1.124 301 N CA 0.026 53.023 53.050 -0.088 0.000 0.843 301 N CB 0.508 38.947 38.487 -0.080 0.000 1.024 301 N HN 0.554 nan 8.380 nan 0.000 0.501 302 K N 0.907 121.243 120.400 -0.107 0.000 3.777 302 K HA -0.183 4.137 4.320 -0.000 0.000 0.276 302 K C 0.885 177.431 176.600 -0.090 0.000 0.877 302 K CA 0.037 56.271 56.287 -0.088 0.000 0.724 302 K CB -1.374 31.098 32.500 -0.045 0.000 1.589 302 K HN 0.290 nan 8.250 nan 0.000 0.444 303 L N -1.002 120.138 121.223 -0.138 0.000 2.023 303 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 303 L C 1.496 178.293 176.870 -0.121 0.000 1.073 303 L CA 1.402 56.149 54.840 -0.154 0.000 0.745 303 L CB -0.195 41.729 42.059 -0.225 0.000 0.900 303 L HN 0.694 nan 8.230 nan 0.000 0.435 304 C N -3.464 115.794 119.300 -0.069 0.000 2.994 304 C HA 0.382 4.842 4.460 -0.000 0.000 0.304 304 C C 1.219 176.291 174.990 0.136 0.000 1.273 304 C CA -0.965 58.073 59.018 0.034 0.000 1.537 304 C CB 1.929 29.703 27.740 0.057 0.000 2.001 304 C HN 0.291 nan 8.230 nan 0.000 0.471 305 Q N 1.237 121.120 119.800 0.139 0.000 2.172 305 Q HA 0.104 4.444 4.340 -0.000 0.000 0.200 305 Q C 0.739 176.816 176.000 0.128 0.000 0.964 305 Q CA 1.633 57.515 55.803 0.132 0.000 0.855 305 Q CB -0.017 28.788 28.738 0.111 0.000 0.918 305 Q HN 1.091 nan 8.270 nan 0.000 0.444 306 S N -0.684 115.095 115.700 0.133 0.000 2.606 306 S HA 0.519 4.989 4.470 -0.000 0.000 0.290 306 S C -1.144 173.524 174.600 0.113 0.000 1.103 306 S CA -1.108 57.129 58.200 0.062 0.000 0.870 306 S CB 0.604 63.799 63.200 -0.008 0.000 1.077 306 S HN 0.231 nan 8.310 nan 0.000 0.448 307 F N 0.312 120.308 119.950 0.076 0.000 2.601 307 F HA 0.887 5.414 4.527 -0.000 0.000 0.309 307 F C -1.205 174.704 175.800 0.181 0.000 1.089 307 F CA -0.828 57.220 58.000 0.081 0.000 0.940 307 F CB 1.539 40.576 39.000 0.061 0.000 1.273 307 F HN 0.923 nan 8.300 nan 0.000 0.450 308 Q N 1.509 121.672 119.800 0.605 0.000 2.345 308 Q HA 0.546 4.886 4.340 -0.000 0.000 0.275 308 Q C -1.543 174.837 176.000 0.633 0.000 1.063 308 Q CA -1.002 55.133 55.803 0.554 0.000 0.819 308 Q CB 2.236 31.247 28.738 0.454 0.000 1.356 308 Q HN 0.864 nan 8.270 nan 0.000 0.418 309 T N 2.205 117.050 114.554 0.484 0.000 2.875 309 T HA 0.752 5.102 4.350 -0.000 0.000 0.284 309 T C -1.271 173.681 174.700 0.421 0.000 0.995 309 T CA -0.430 61.914 62.100 0.406 0.000 1.060 309 T CB 0.375 69.372 68.868 0.215 0.000 0.967 309 T HN 0.491 nan 8.240 nan 0.000 0.476 310 F N 1.297 121.307 119.950 0.100 0.000 2.628 310 F HA 0.667 5.194 4.527 -0.000 0.000 0.309 310 F C -0.102 175.736 175.800 0.063 0.000 1.108 310 F CA -1.257 56.803 58.000 0.100 0.000 0.971 310 F CB 1.486 40.605 39.000 0.198 0.000 1.279 310 F HN 0.367 nan 8.300 nan 0.000 0.441 311 S N 3.575 119.301 115.700 0.044 0.000 2.525 311 S HA 0.424 4.894 4.470 -0.000 0.000 0.242 311 S C -0.059 174.522 174.600 -0.033 0.000 1.164 311 S CA -0.480 57.739 58.200 0.030 0.000 1.154 311 S CB -0.877 62.391 63.200 0.114 0.000 0.875 311 S HN 0.570 nan 8.310 nan 0.000 0.482 312 I N 3.432 124.070 120.570 0.114 0.000 2.978 312 I HA -0.076 4.094 4.170 -0.000 0.000 0.293 312 I C 0.902 176.865 176.117 -0.256 0.000 1.218 312 I CA -0.001 61.296 61.300 -0.006 0.000 1.393 312 I CB -0.689 37.454 38.000 0.238 0.000 1.394 312 I HN 0.532 nan 8.210 nan 0.000 0.541 313 C N 5.405 124.352 119.300 -0.587 0.000 2.719 313 C HA 0.811 5.271 4.460 -0.000 0.000 0.327 313 C C -0.333 174.119 174.990 -0.896 0.000 1.238 313 C CA -0.936 57.663 59.018 -0.698 0.000 1.727 313 C CB 1.335 28.606 27.740 -0.782 0.000 2.256 313 C HN 0.653 nan 8.230 nan 0.000 0.489 314 Y N -0.139 120.020 120.300 -0.236 0.000 2.944 314 Y HA 0.515 5.065 4.550 -0.000 0.000 0.312 314 Y C 2.076 178.149 175.900 0.289 0.000 1.417 314 Y CA 0.040 58.219 58.100 0.132 0.000 1.105 314 Y CB 0.489 39.011 38.460 0.103 0.000 1.364 314 Y HN 0.815 nan 8.280 nan 0.000 0.540 315 S N 0.841 116.876 115.700 0.558 0.000 2.427 315 S HA -0.291 4.179 4.470 -0.000 0.000 0.231 315 S C 1.024 175.786 174.600 0.271 0.000 1.045 315 S CA 2.378 60.811 58.200 0.389 0.000 1.154 315 S CB -0.648 62.695 63.200 0.238 0.000 1.093 315 S HN 0.761 nan 8.310 nan 0.000 0.422 316 E N 0.173 120.479 120.200 0.177 0.000 2.526 316 E HA 0.436 4.786 4.350 -0.000 0.000 0.208 316 E C 0.563 177.223 176.600 0.099 0.000 0.997 316 E CA 0.131 56.605 56.400 0.122 0.000 0.961 316 E CB 0.184 29.934 29.700 0.083 0.000 1.030 316 E HN 0.490 nan 8.360 nan 0.000 0.483 317 T N -1.607 113.019 114.554 0.121 0.000 2.669 317 T HA 0.820 5.170 4.350 -0.000 0.000 0.283 317 T C -0.739 174.086 174.700 0.210 0.000 1.019 317 T CA -0.282 61.901 62.100 0.140 0.000 1.039 317 T CB 1.510 70.459 68.868 0.135 0.000 1.374 317 T HN 0.272 nan 8.240 nan 0.000 0.523 318 G N -0.164 108.796 108.800 0.265 0.000 2.548 318 G HA2 0.587 4.547 3.960 -0.000 0.000 0.301 318 G HA3 0.587 4.547 3.960 -0.000 0.000 0.301 318 G C -2.207 172.814 174.900 0.201 0.000 1.349 318 G CA -0.669 44.563 45.100 0.220 0.000 0.792 318 G HN 0.793 nan 8.290 nan 0.000 0.481 319 L N 0.765 122.056 121.223 0.115 0.000 2.514 319 L HA 0.343 4.683 4.340 -0.000 0.000 0.257 319 L C -1.286 175.537 176.870 -0.078 0.000 1.101 319 L CA -0.414 54.457 54.840 0.052 0.000 0.911 319 L CB 1.612 43.820 42.059 0.247 0.000 1.162 319 L HN 0.477 nan 8.230 nan 0.000 0.477 320 F N 2.607 122.372 119.950 -0.308 0.000 2.375 320 F HA 0.715 5.242 4.527 -0.000 0.000 0.362 320 F C 0.585 176.170 175.800 -0.359 0.000 1.129 320 F CA 0.064 57.827 58.000 -0.395 0.000 1.154 320 F CB 0.831 39.632 39.000 -0.332 0.000 1.205 320 F HN 0.357 nan 8.300 nan 0.000 0.513 321 G N 4.613 112.700 108.800 -1.189 0.000 3.000 321 G HA2 0.568 4.528 3.960 -0.000 0.000 0.170 321 G HA3 0.568 4.528 3.960 -0.000 0.000 0.170 321 G C -1.540 173.130 174.900 -0.383 0.000 1.160 321 G CA -0.213 44.548 45.100 -0.564 0.000 0.945 321 G HN 0.772 nan 8.290 nan 0.000 0.593 322 F N -1.774 118.249 119.950 0.122 0.000 2.708 322 F HA 0.742 5.269 4.527 0.000 0.000 0.309 322 F C -2.189 173.856 175.800 0.408 0.000 1.120 322 F CA -2.057 56.129 58.000 0.310 0.000 0.978 322 F CB 1.223 40.130 39.000 -0.155 0.000 1.283 322 F HN 0.721 nan 8.300 nan 0.000 0.439 323 Y N 4.663 125.294 120.300 0.552 0.000 2.421 323 Y HA 0.771 5.321 4.550 0.000 0.000 0.339 323 Y C -1.960 174.122 175.900 0.303 0.000 0.996 323 Y CA -2.407 55.799 58.100 0.176 0.000 1.046 323 Y CB 1.625 40.048 38.460 -0.061 0.000 1.226 323 Y HN 0.793 nan 8.280 nan 0.000 0.445 324 F N 3.901 123.662 119.950 -0.314 0.000 2.603 324 F HA 0.888 5.415 4.527 0.000 0.000 0.317 324 F C -2.038 173.492 175.800 -0.449 0.000 1.066 324 F CA -1.811 55.962 58.000 -0.378 0.000 0.941 324 F CB 1.066 40.042 39.000 -0.040 0.000 1.291 324 F HN 0.221 nan 8.300 nan 0.000 0.472 325 V N 1.303 121.246 119.914 0.049 0.000 2.487 325 V HA 0.788 4.908 4.120 -0.000 0.000 0.298 325 V C 0.108 176.371 176.094 0.283 0.000 1.028 325 V CA -0.171 62.248 62.300 0.198 0.000 0.860 325 V CB 0.812 32.703 31.823 0.113 0.000 0.991 325 V HN 1.405 nan 8.190 nan 0.000 0.427 326 C N 2.656 122.134 119.300 0.297 0.000 3.239 326 C HA 0.688 5.148 4.460 -0.000 0.000 0.317 326 C C -0.220 174.853 174.990 0.138 0.000 1.310 326 C CA -0.819 58.311 59.018 0.187 0.000 1.371 326 C CB 1.461 29.289 27.740 0.148 0.000 1.714 326 C HN 0.760 nan 8.230 nan 0.000 0.473 327 D N 1.526 121.978 120.400 0.085 0.000 2.478 327 D HA 0.019 4.659 4.640 -0.000 0.000 0.234 327 D C 1.355 177.691 176.300 0.060 0.000 1.154 327 D CA 0.440 54.477 54.000 0.061 0.000 0.874 327 D CB 0.920 41.742 40.800 0.038 0.000 1.198 327 D HN 0.745 nan 8.370 nan 0.000 0.455 328 R N 1.395 121.923 120.500 0.047 0.000 2.153 328 R HA -0.215 4.125 4.340 -0.000 0.000 0.252 328 R C 1.731 178.054 176.300 0.040 0.000 1.158 328 R CA 1.558 57.684 56.100 0.044 0.000 0.975 328 R CB 0.047 30.364 30.300 0.029 0.000 0.871 328 R HN 0.416 nan 8.270 nan 0.000 0.450 329 M N -0.312 119.304 119.600 0.027 0.000 2.334 329 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 329 M C 1.887 178.190 176.300 0.004 0.000 1.082 329 M CA 1.235 56.543 55.300 0.013 0.000 1.141 329 M CB -0.271 32.332 32.600 0.005 0.000 1.380 329 M HN 0.169 nan 8.290 nan 0.000 0.440 330 S N -0.419 115.282 115.700 0.003 0.000 2.582 330 S HA 0.253 4.723 4.470 -0.000 0.000 0.234 330 S C 1.532 176.110 174.600 -0.036 0.000 0.961 330 S CA -0.387 57.797 58.200 -0.026 0.000 0.953 330 S CB -0.688 62.486 63.200 -0.043 0.000 0.800 330 S HN 0.361 nan 8.310 nan 0.000 0.471 331 I N 1.714 122.298 120.570 0.024 0.000 2.118 331 I HA -0.217 3.953 4.170 -0.000 0.000 0.241 331 I C 2.554 178.683 176.117 0.020 0.000 1.070 331 I CA 1.944 63.293 61.300 0.081 0.000 1.327 331 I CB -0.638 37.461 38.000 0.165 0.000 1.034 331 I HN 0.336 nan 8.210 nan 0.000 0.405 332 D N 1.293 121.705 120.400 0.021 0.000 2.119 332 D HA -0.243 4.397 4.640 -0.000 0.000 0.199 332 D C 1.668 177.959 176.300 -0.015 0.000 0.987 332 D CA 2.058 56.065 54.000 0.012 0.000 0.858 332 D CB -0.222 40.570 40.800 -0.013 0.000 1.008 332 D HN 0.215 nan 8.370 nan 0.000 0.450 333 D N -1.068 119.310 120.400 -0.038 0.000 2.360 333 D HA -0.272 4.368 4.640 -0.000 0.000 0.192 333 D C 1.774 178.054 176.300 -0.033 0.000 1.025 333 D CA 1.698 55.694 54.000 -0.006 0.000 0.903 333 D CB -0.283 40.491 40.800 -0.043 0.000 0.900 333 D HN 0.233 nan 8.370 nan 0.000 0.452 334 M N -0.518 118.965 119.600 -0.195 0.000 2.066 334 M HA -0.120 4.360 4.480 -0.000 0.000 0.259 334 M C 1.931 177.961 176.300 -0.451 0.000 1.074 334 M CA 1.448 56.482 55.300 -0.445 0.000 1.114 334 M CB -0.602 31.510 32.600 -0.814 0.000 1.306 334 M HN 0.095 nan 8.290 nan 0.000 0.411 335 M N 0.100 119.516 119.600 -0.307 0.000 2.539 335 M HA -0.246 4.234 4.480 -0.000 0.000 0.265 335 M C 1.907 178.169 176.300 -0.063 0.000 1.064 335 M CA 2.285 57.568 55.300 -0.028 0.000 1.077 335 M CB -1.355 31.357 32.600 0.187 0.000 1.246 335 M HN 0.472 nan 8.290 nan 0.000 0.470 336 F N 0.129 120.008 119.950 -0.118 0.000 2.077 336 F HA -0.353 4.174 4.527 -0.000 0.000 0.292 336 F C 2.011 177.727 175.800 -0.140 0.000 1.120 336 F CA 2.860 60.798 58.000 -0.103 0.000 1.246 336 F CB -1.356 37.586 39.000 -0.096 0.000 0.941 336 F HN 0.124 nan 8.300 nan 0.000 0.514 337 V N 0.363 120.078 119.914 -0.331 0.000 2.332 337 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 337 V C 2.838 178.640 176.094 -0.487 0.000 1.055 337 V CA 2.275 64.298 62.300 -0.462 0.000 1.038 337 V CB -1.847 29.807 31.823 -0.281 0.000 0.651 337 V HN 0.639 nan 8.190 nan 0.000 0.450 338 L N -0.480 120.415 121.223 -0.547 0.000 1.948 338 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 338 L C 2.520 179.004 176.870 -0.644 0.000 1.074 338 L CA 2.876 57.248 54.840 -0.780 0.000 0.753 338 L CB -1.683 39.687 42.059 -1.149 0.000 0.888 338 L HN 0.447 nan 8.230 nan 0.000 0.432 339 Q N -0.294 119.248 119.800 -0.430 0.000 2.173 339 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 339 Q C 2.285 178.249 176.000 -0.060 0.000 0.989 339 Q CA 2.273 58.008 55.803 -0.112 0.000 0.872 339 Q CB -0.678 28.099 28.738 0.065 0.000 0.909 339 Q HN 0.778 nan 8.270 nan 0.000 0.420 340 G N 0.166 108.840 108.800 -0.209 0.000 2.446 340 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 340 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 340 G C 1.279 176.131 174.900 -0.080 0.000 1.168 340 G CA 0.821 45.829 45.100 -0.153 0.000 0.771 340 G HN 0.312 nan 8.290 nan 0.000 0.551 341 Q N -0.278 119.412 119.800 -0.183 0.000 2.077 341 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 341 Q C 2.327 178.349 176.000 0.038 0.000 0.989 341 Q CA 1.280 57.004 55.803 -0.132 0.000 0.853 341 Q CB -0.556 28.037 28.738 -0.241 0.000 0.907 341 Q HN 0.651 nan 8.270 nan 0.000 0.418 342 W N 0.849 122.104 121.300 -0.075 0.000 2.290 342 W HA -0.237 4.423 4.660 -0.000 0.000 0.328 342 W C 2.269 178.765 176.519 -0.038 0.000 1.272 342 W CA 1.112 58.464 57.345 0.012 0.000 1.262 342 W CB -0.990 28.538 29.460 0.113 0.000 1.151 342 W HN 0.212 nan 8.180 nan 0.000 0.473 343 M N -0.472 119.244 119.600 0.193 0.000 2.255 343 M HA -0.256 4.224 4.480 -0.000 0.000 0.260 343 M C 2.125 178.197 176.300 -0.380 0.000 1.069 343 M CA 2.010 57.274 55.300 -0.059 0.000 1.089 343 M CB -2.090 30.476 32.600 -0.057 0.000 1.269 343 M HN 0.058 nan 8.290 nan 0.000 0.434 344 R N 0.299 120.522 120.500 -0.462 0.000 2.162 344 R HA -0.258 4.082 4.340 -0.000 0.000 0.245 344 R C 2.286 178.405 176.300 -0.302 0.000 1.129 344 R CA 2.379 58.187 56.100 -0.486 0.000 0.940 344 R CB -0.791 29.370 30.300 -0.232 0.000 0.875 344 R HN 0.302 nan 8.270 nan 0.000 0.437 345 L N 0.989 122.132 121.223 -0.133 0.000 2.054 345 L HA -0.262 4.078 4.340 -0.000 0.000 0.220 345 L C 1.979 178.797 176.870 -0.087 0.000 1.081 345 L CA 2.379 57.188 54.840 -0.052 0.000 0.780 345 L CB -0.672 41.435 42.059 0.080 0.000 0.893 345 L HN 0.637 nan 8.230 nan 0.000 0.438 346 C N -3.804 115.429 119.300 -0.112 0.000 2.668 346 C HA 0.497 4.957 4.460 -0.000 0.000 0.301 346 C C 1.712 176.573 174.990 -0.216 0.000 1.351 346 C CA 0.008 58.950 59.018 -0.126 0.000 1.757 346 C CB -1.452 26.244 27.740 -0.074 0.000 2.179 346 C HN 0.657 nan 8.230 nan 0.000 0.586 347 T N 0.089 114.455 114.554 -0.312 0.000 3.048 347 T HA 0.217 4.567 4.350 -0.000 0.000 0.254 347 T C 0.672 175.181 174.700 -0.319 0.000 0.942 347 T CA 1.155 63.024 62.100 -0.386 0.000 0.931 347 T CB -0.022 68.456 68.868 -0.650 0.000 1.220 347 T HN 0.762 nan 8.240 nan 0.000 0.503 348 S N 1.044 116.549 115.700 -0.325 0.000 2.680 348 S HA 0.443 4.913 4.470 -0.000 0.000 0.153 348 S C -0.689 173.822 174.600 -0.149 0.000 1.224 348 S CA -0.760 57.317 58.200 -0.204 0.000 1.197 348 S CB -0.461 62.623 63.200 -0.193 0.000 1.634 348 S HN 0.484 nan 8.310 nan 0.000 0.422 349 I N 3.001 123.501 120.570 -0.117 0.000 2.488 349 I HA 0.641 4.811 4.170 -0.000 0.000 0.299 349 I C 0.225 176.310 176.117 -0.052 0.000 0.984 349 I CA -0.157 61.096 61.300 -0.079 0.000 1.250 349 I CB 1.776 39.737 38.000 -0.065 0.000 1.389 349 I HN 0.722 nan 8.210 nan 0.000 0.488 350 S N 5.120 120.798 115.700 -0.036 0.000 2.664 350 S HA 0.408 4.878 4.470 -0.000 0.000 0.304 350 S C 0.631 175.222 174.600 -0.015 0.000 1.099 350 S CA -0.756 57.429 58.200 -0.024 0.000 1.003 350 S CB 1.844 65.034 63.200 -0.018 0.000 1.092 350 S HN 0.645 nan 8.310 nan 0.000 0.525 351 E N 1.390 121.583 120.200 -0.010 0.000 2.038 351 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 351 E C 2.063 178.662 176.600 -0.001 0.000 1.000 351 E CA 1.549 57.946 56.400 -0.005 0.000 0.803 351 E CB -0.855 28.843 29.700 -0.003 0.000 0.750 351 E HN 0.703 nan 8.360 nan 0.000 0.448 352 S N 0.433 116.133 115.700 -0.001 0.000 2.423 352 S HA -0.228 4.242 4.470 -0.000 0.000 0.238 352 S C 1.740 176.341 174.600 0.001 0.000 1.028 352 S CA 1.494 59.694 58.200 0.001 0.000 1.000 352 S CB -0.027 63.173 63.200 0.000 0.000 0.797 352 S HN 0.250 nan 8.310 nan 0.000 0.487 353 E N 0.112 120.310 120.200 -0.003 0.000 2.014 353 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 353 E C 2.328 178.930 176.600 0.003 0.000 0.980 353 E CA 1.425 57.823 56.400 -0.004 0.000 0.807 353 E CB -0.422 29.271 29.700 -0.012 0.000 0.770 353 E HN 0.571 nan 8.360 nan 0.000 0.451 354 V N 0.663 120.579 119.914 0.003 0.000 2.439 354 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 354 V C 2.353 178.459 176.094 0.020 0.000 1.074 354 V CA 1.609 63.916 62.300 0.011 0.000 1.076 354 V CB -0.847 30.979 31.823 0.005 0.000 0.664 354 V HN 0.144 nan 8.190 nan 0.000 0.461 355 L N 0.708 121.941 121.223 0.016 0.000 1.971 355 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 355 L C 2.832 179.720 176.870 0.030 0.000 1.072 355 L CA 2.848 57.700 54.840 0.020 0.000 0.758 355 L CB -0.828 41.239 42.059 0.014 0.000 0.889 355 L HN 0.413 nan 8.230 nan 0.000 0.433 356 R N -0.840 119.678 120.500 0.030 0.000 2.070 356 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 356 R C 2.192 178.543 176.300 0.086 0.000 1.137 356 R CA 1.512 57.640 56.100 0.048 0.000 0.945 356 R CB -1.046 29.270 30.300 0.027 0.000 0.845 356 R HN 0.562 nan 8.270 nan 0.000 0.430 357 G N 1.583 110.422 108.800 0.066 0.000 2.719 357 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.219 357 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.219 357 G C 1.203 176.190 174.900 0.144 0.000 1.234 357 G CA 1.668 46.829 45.100 0.102 0.000 0.788 357 G HN 0.393 nan 8.290 nan 0.000 0.619 358 K N 0.293 120.741 120.400 0.080 0.000 2.001 358 K HA -0.209 4.111 4.320 -0.000 0.000 0.223 358 K C 2.387 179.024 176.600 0.062 0.000 1.055 358 K CA 1.668 57.989 56.287 0.056 0.000 0.965 358 K CB -0.446 32.076 32.500 0.038 0.000 0.730 358 K HN 0.222 nan 8.250 nan 0.000 0.449 359 N N 0.456 119.192 118.700 0.060 0.000 2.132 359 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 359 N C 1.709 177.255 175.510 0.060 0.000 1.015 359 N CA 1.353 54.427 53.050 0.041 0.000 0.864 359 N CB -0.443 38.063 38.487 0.032 0.000 1.006 359 N HN 0.188 nan 8.380 nan 0.000 0.430 360 F N 1.459 121.400 119.950 -0.015 0.000 2.186 360 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 360 F C 2.219 178.007 175.800 -0.020 0.000 1.090 360 F CA 0.691 58.685 58.000 -0.011 0.000 1.307 360 F CB -0.296 38.702 39.000 -0.003 0.000 1.019 360 F HN -0.039 nan 8.300 nan 0.000 0.489 361 L N 0.160 121.348 121.223 -0.058 0.000 2.044 361 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 361 L C 2.491 179.249 176.870 -0.186 0.000 1.075 361 L CA 1.219 55.957 54.840 -0.170 0.000 0.747 361 L CB -0.412 41.608 42.059 -0.067 0.000 0.903 361 L HN 0.032 nan 8.230 nan 0.000 0.435 362 R N -0.342 120.105 120.500 -0.089 0.000 2.249 362 R HA -0.205 4.135 4.340 -0.000 0.000 0.230 362 R C 1.739 178.003 176.300 -0.059 0.000 1.121 362 R CA 1.462 57.541 56.100 -0.036 0.000 0.997 362 R CB -0.369 29.944 30.300 0.022 0.000 0.867 362 R HN 0.437 nan 8.270 nan 0.000 0.465 363 N N 0.230 118.841 118.700 -0.148 0.000 2.305 363 N HA -0.018 4.722 4.740 -0.000 0.000 0.179 363 N C 1.488 176.890 175.510 -0.180 0.000 1.019 363 N CA 1.091 54.049 53.050 -0.153 0.000 0.869 363 N CB 0.066 38.438 38.487 -0.193 0.000 1.000 363 N HN 0.153 nan 8.380 nan 0.000 0.431 364 A N 0.920 123.556 122.820 -0.307 0.000 1.970 364 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 364 A C 2.034 179.540 177.584 -0.130 0.000 1.170 364 A CA 0.511 52.399 52.037 -0.248 0.000 0.645 364 A CB -0.715 18.056 19.000 -0.382 0.000 0.816 364 A HN 0.413 nan 8.150 nan 0.000 0.447 365 L N 0.296 121.433 121.223 -0.144 0.000 2.012 365 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 365 L C 2.298 179.207 176.870 0.065 0.000 1.073 365 L CA 2.342 57.138 54.840 -0.074 0.000 0.748 365 L CB -0.826 41.193 42.059 -0.067 0.000 0.891 365 L HN 0.266 nan 8.230 nan 0.000 0.431 366 V N -0.722 119.222 119.914 0.049 0.000 2.255 366 V HA -0.180 3.940 4.120 -0.000 0.000 0.243 366 V C 2.651 178.790 176.094 0.075 0.000 1.038 366 V CA 1.729 64.077 62.300 0.079 0.000 1.008 366 V CB -0.455 31.411 31.823 0.072 0.000 0.645 366 V HN 0.475 nan 8.190 nan 0.000 0.449 367 S N -1.693 114.032 115.700 0.043 0.000 2.595 367 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 367 S C 1.829 176.485 174.600 0.094 0.000 0.974 367 S CA 0.738 58.964 58.200 0.043 0.000 0.942 367 S CB -0.742 62.461 63.200 0.005 0.000 0.766 367 S HN 0.734 nan 8.310 nan 0.000 0.536 368 H N -0.000 119.068 119.070 -0.003 0.000 2.462 368 H HA 0.158 4.714 4.556 -0.000 0.000 0.292 368 H C 0.064 175.410 175.328 0.030 0.000 1.049 368 H CA 0.711 56.768 56.048 0.015 0.000 1.334 368 H CB 0.168 29.947 29.762 0.028 0.000 1.404 368 H HN 0.312 nan 8.280 nan 0.000 0.544 369 L N 2.276 123.544 121.223 0.076 0.000 2.494 369 L HA 0.156 4.496 4.340 -0.000 0.000 0.251 369 L C -0.952 175.925 176.870 0.012 0.000 1.119 369 L CA -0.310 54.537 54.840 0.012 0.000 1.026 369 L CB 0.831 42.916 42.059 0.043 0.000 1.370 369 L HN 0.095 nan 8.230 nan 0.000 0.426 370 D N 2.121 122.519 120.400 -0.003 0.000 2.432 370 D HA 0.592 5.232 4.640 -0.000 0.000 0.265 370 D C 0.309 176.603 176.300 -0.011 0.000 1.160 370 D CA 0.310 54.311 54.000 0.001 0.000 0.911 370 D CB 0.884 41.690 40.800 0.009 0.000 1.052 370 D HN 0.533 nan 8.370 nan 0.000 0.508 371 G N 1.287 110.079 108.800 -0.013 0.000 2.318 371 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.367 371 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.367 371 G C 0.765 175.649 174.900 -0.026 0.000 1.260 371 G CA 0.101 45.189 45.100 -0.019 0.000 1.055 371 G HN 0.473 nan 8.290 nan 0.000 0.484 372 T N -3.341 111.194 114.554 -0.032 0.000 2.898 372 T HA 0.128 4.478 4.350 -0.000 0.000 0.241 372 T C 2.360 177.033 174.700 -0.045 0.000 1.024 372 T CA 2.541 64.622 62.100 -0.031 0.000 1.174 372 T CB -0.970 67.883 68.868 -0.024 0.000 0.873 372 T HN 0.990 nan 8.240 nan 0.000 0.422 373 T N 3.888 118.396 114.554 -0.076 0.000 2.594 373 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 373 T C -0.267 174.368 174.700 -0.108 0.000 1.070 373 T CA 2.212 64.219 62.100 -0.154 0.000 1.166 373 T CB -1.621 67.107 68.868 -0.234 0.000 0.862 373 T HN 0.493 nan 8.240 nan 0.000 0.436 374 P HA -0.038 nan 4.420 nan 0.000 0.215 374 P C 1.699 178.939 177.300 -0.100 0.000 1.157 374 P CA 1.031 64.079 63.100 -0.086 0.000 0.868 374 P CB -0.318 31.332 31.700 -0.083 0.000 0.788 375 V N 0.904 120.773 119.914 -0.075 0.000 2.255 375 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 375 V C 3.109 179.146 176.094 -0.095 0.000 1.051 375 V CA 2.288 64.545 62.300 -0.072 0.000 1.018 375 V CB -1.839 29.956 31.823 -0.046 0.000 0.641 375 V HN 0.278 nan 8.190 nan 0.000 0.445 376 C N 0.410 119.677 119.300 -0.055 0.000 2.401 376 C HA -0.233 4.227 4.460 -0.000 0.000 0.276 376 C C 2.833 177.665 174.990 -0.264 0.000 1.233 376 C CA 1.961 60.954 59.018 -0.040 0.000 1.753 376 C CB -0.846 26.987 27.740 0.155 0.000 2.029 376 C HN 0.740 nan 8.230 nan 0.000 0.478 377 E N 1.238 121.321 120.200 -0.196 0.000 2.048 377 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 377 E C 1.458 177.739 176.600 -0.532 0.000 1.021 377 E CA 2.748 58.890 56.400 -0.430 0.000 0.825 377 E CB -0.680 28.999 29.700 -0.036 0.000 0.756 377 E HN 0.736 nan 8.360 nan 0.000 0.454 378 D N -0.152 120.083 120.400 -0.274 0.000 2.103 378 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 378 D C 2.074 178.236 176.300 -0.230 0.000 0.997 378 D CA 2.070 55.974 54.000 -0.161 0.000 0.833 378 D CB -0.259 40.518 40.800 -0.038 0.000 0.961 378 D HN 0.292 nan 8.370 nan 0.000 0.447 379 I N 0.812 121.231 120.570 -0.252 0.000 2.118 379 I HA -0.252 3.918 4.170 -0.000 0.000 0.241 379 I C 2.624 178.507 176.117 -0.391 0.000 1.070 379 I CA 1.561 62.713 61.300 -0.247 0.000 1.327 379 I CB -0.936 36.949 38.000 -0.192 0.000 1.034 379 I HN 0.095 nan 8.210 nan 0.000 0.405 380 G N 0.726 109.065 108.800 -0.768 0.000 2.529 380 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 380 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 380 G C 1.786 176.298 174.900 -0.647 0.000 1.177 380 G CA 0.952 45.252 45.100 -1.333 0.000 0.773 380 G HN 0.317 nan 8.290 nan 0.000 0.573 381 R N -0.064 120.148 120.500 -0.479 0.000 2.078 381 R HA 0.066 4.406 4.340 -0.000 0.000 0.224 381 R C 2.405 178.592 176.300 -0.188 0.000 1.149 381 R CA 1.106 57.124 56.100 -0.136 0.000 0.916 381 R CB -0.664 29.561 30.300 -0.125 0.000 0.821 381 R HN 0.289 nan 8.270 nan 0.000 0.434 382 E N 0.734 120.870 120.200 -0.108 0.000 2.360 382 E HA -0.305 4.045 4.350 -0.000 0.000 0.251 382 E C 1.798 178.391 176.600 -0.010 0.000 1.042 382 E CA 2.356 58.781 56.400 0.043 0.000 1.063 382 E CB -0.664 29.020 29.700 -0.026 0.000 0.970 382 E HN 0.198 nan 8.360 nan 0.000 0.513 383 L N -0.319 120.860 121.223 -0.073 0.000 1.965 383 L HA -0.296 4.044 4.340 -0.000 0.000 0.226 383 L C 2.673 179.499 176.870 -0.074 0.000 1.083 383 L CA 1.814 56.616 54.840 -0.063 0.000 0.790 383 L CB -0.835 41.178 42.059 -0.076 0.000 0.898 383 L HN 0.292 nan 8.230 nan 0.000 0.439 384 L N -0.575 120.579 121.223 -0.114 0.000 2.030 384 L HA -0.344 3.996 4.340 -0.000 0.000 0.222 384 L C 2.755 179.536 176.870 -0.148 0.000 1.082 384 L CA 2.575 57.338 54.840 -0.129 0.000 0.785 384 L CB -0.502 41.448 42.059 -0.181 0.000 0.895 384 L HN 0.649 nan 8.230 nan 0.000 0.439 385 T N -5.528 108.856 114.554 -0.283 0.000 3.033 385 T HA -0.066 4.284 4.350 -0.000 0.000 0.248 385 T C 1.537 176.053 174.700 -0.307 0.000 1.040 385 T CA 0.321 62.164 62.100 -0.428 0.000 1.133 385 T CB -0.407 67.769 68.868 -1.153 0.000 0.895 385 T HN 0.207 nan 8.240 nan 0.000 0.465 386 Y N 1.742 121.954 120.300 -0.147 0.000 2.436 386 Y HA 0.471 5.021 4.550 0.000 0.000 0.288 386 Y C 2.395 178.273 175.900 -0.037 0.000 1.112 386 Y CA 0.198 58.273 58.100 -0.043 0.000 1.220 386 Y CB -0.068 38.355 38.460 -0.062 0.000 1.073 386 Y HN 0.496 nan 8.280 nan 0.000 0.552 387 G N -0.649 108.205 108.800 0.089 0.000 2.436 387 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.204 387 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.204 387 G C 0.791 175.694 174.900 0.005 0.000 1.026 387 G CA 0.156 45.280 45.100 0.040 0.000 0.658 387 G HN 0.297 nan 8.290 nan 0.000 0.499 388 R N -0.283 120.214 120.500 -0.006 0.000 3.515 388 R HA 0.821 5.161 4.340 -0.000 0.000 0.239 388 R C -0.832 175.416 176.300 -0.087 0.000 1.336 388 R CA -0.495 55.573 56.100 -0.054 0.000 0.959 388 R CB 0.179 30.435 30.300 -0.073 0.000 1.524 388 R HN 0.435 nan 8.270 nan 0.000 0.466 389 R N 0.990 121.408 120.500 -0.137 0.000 2.480 389 R HA 0.457 4.797 4.340 -0.000 0.000 0.306 389 R C -0.876 175.250 176.300 -0.290 0.000 0.958 389 R CA -0.698 55.293 56.100 -0.181 0.000 0.861 389 R CB 0.789 31.000 30.300 -0.149 0.000 1.171 389 R HN 0.580 nan 8.270 nan 0.000 0.445 390 I N 7.294 127.598 120.570 -0.444 0.000 2.291 390 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 390 I C -1.945 173.834 176.117 -0.564 0.000 1.064 390 I CA -2.637 58.226 61.300 -0.728 0.000 1.269 390 I CB 0.786 37.884 38.000 -1.504 0.000 1.418 390 I HN 0.514 nan 8.210 nan 0.000 0.485 391 P HA 0.135 nan 4.420 nan 0.000 0.271 391 P C 0.991 178.209 177.300 -0.137 0.000 1.218 391 P CA -0.329 62.650 63.100 -0.202 0.000 0.780 391 P CB 1.526 33.133 31.700 -0.155 0.000 0.901 392 L N 1.109 122.322 121.223 -0.017 0.000 2.261 392 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 392 L C 2.577 179.476 176.870 0.048 0.000 1.114 392 L CA 1.494 56.389 54.840 0.093 0.000 0.777 392 L CB -0.738 41.373 42.059 0.085 0.000 0.910 392 L HN 0.538 nan 8.230 nan 0.000 0.440 393 E N 0.532 120.715 120.200 -0.028 0.000 2.106 393 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 393 E C 1.997 178.584 176.600 -0.022 0.000 0.984 393 E CA 1.095 57.467 56.400 -0.046 0.000 0.806 393 E CB 0.185 29.841 29.700 -0.073 0.000 0.750 393 E HN 0.512 nan 8.360 nan 0.000 0.458 394 E N 0.013 120.180 120.200 -0.056 0.000 2.004 394 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 394 E C 1.810 178.455 176.600 0.075 0.000 0.987 394 E CA 1.008 57.367 56.400 -0.068 0.000 0.822 394 E CB -0.422 29.144 29.700 -0.223 0.000 0.779 394 E HN 0.402 nan 8.360 nan 0.000 0.458 395 W N 1.134 122.400 121.300 -0.057 0.000 2.257 395 W HA -0.361 4.299 4.660 -0.000 0.000 0.325 395 W C 2.410 178.916 176.519 -0.021 0.000 1.296 395 W CA 0.919 58.239 57.345 -0.042 0.000 1.297 395 W CB -0.275 29.168 29.460 -0.028 0.000 1.131 395 W HN 0.383 nan 8.180 nan 0.000 0.492 396 E N 1.075 121.422 120.200 0.245 0.000 2.037 396 E HA -0.346 4.004 4.350 -0.000 0.000 0.214 396 E C 1.721 178.390 176.600 0.115 0.000 1.041 396 E CA 2.304 58.791 56.400 0.146 0.000 0.872 396 E CB -0.822 28.931 29.700 0.089 0.000 0.785 396 E HN 0.159 nan 8.360 nan 0.000 0.476 397 E N 0.170 120.420 120.200 0.084 0.000 2.065 397 E HA -0.241 4.109 4.350 -0.000 0.000 0.201 397 E C 2.102 178.748 176.600 0.076 0.000 1.016 397 E CA 1.812 58.249 56.400 0.062 0.000 0.818 397 E CB -0.307 29.413 29.700 0.033 0.000 0.749 397 E HN 0.171 nan 8.360 nan 0.000 0.453 398 R N -0.342 120.225 120.500 0.112 0.000 2.159 398 R HA -0.205 4.135 4.340 -0.000 0.000 0.249 398 R C 2.308 178.660 176.300 0.087 0.000 1.136 398 R CA 1.945 58.124 56.100 0.133 0.000 0.951 398 R CB -1.284 29.193 30.300 0.294 0.000 0.876 398 R HN 0.461 nan 8.270 nan 0.000 0.440 399 L N -3.804 117.467 121.223 0.080 0.000 2.728 399 L HA 0.518 4.858 4.340 -0.000 0.000 0.238 399 L C 1.352 178.244 176.870 0.037 0.000 1.143 399 L CA 0.761 55.620 54.840 0.031 0.000 0.937 399 L CB 0.209 42.259 42.059 -0.016 0.000 1.225 399 L HN -0.070 nan 8.230 nan 0.000 0.507 400 A N -0.006 122.846 122.820 0.054 0.000 2.345 400 A HA 0.610 4.930 4.320 -0.000 0.000 0.225 400 A C 1.539 179.147 177.584 0.040 0.000 1.243 400 A CA 0.693 52.762 52.037 0.054 0.000 0.875 400 A CB -0.477 18.566 19.000 0.071 0.000 0.929 400 A HN 0.487 nan 8.150 nan 0.000 0.502 401 E N -0.742 119.478 120.200 0.032 0.000 2.758 401 E HA 0.481 4.831 4.350 -0.000 0.000 0.215 401 E C -0.293 176.316 176.600 0.015 0.000 0.985 401 E CA 0.091 56.505 56.400 0.023 0.000 1.102 401 E CB 0.034 29.747 29.700 0.022 0.000 1.042 401 E HN 0.227 nan 8.360 nan 0.000 0.480 402 V N 3.805 123.726 119.914 0.012 0.000 2.368 402 V HA 0.261 4.381 4.120 -0.000 0.000 0.266 402 V C -0.114 175.982 176.094 0.003 0.000 1.045 402 V CA -0.714 61.588 62.300 0.003 0.000 0.899 402 V CB 0.820 32.642 31.823 -0.003 0.000 1.006 402 V HN 0.640 nan 8.190 nan 0.000 0.470 403 D N 4.608 125.007 120.400 -0.001 0.000 2.432 403 D HA 0.418 5.058 4.640 -0.000 0.000 0.258 403 D C 1.104 177.399 176.300 -0.008 0.000 1.146 403 D CA 0.011 54.010 54.000 -0.002 0.000 1.015 403 D CB 2.040 42.838 40.800 -0.002 0.000 1.107 403 D HN 0.354 nan 8.370 nan 0.000 0.529 404 A N 1.153 123.966 122.820 -0.010 0.000 1.852 404 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 404 A C 2.197 179.767 177.584 -0.024 0.000 1.215 404 A CA 2.595 54.621 52.037 -0.018 0.000 0.641 404 A CB -1.021 17.968 19.000 -0.019 0.000 0.838 404 A HN 0.775 nan 8.150 nan 0.000 0.450 405 R N -1.028 119.459 120.500 -0.022 0.000 2.244 405 R HA -0.220 4.120 4.340 -0.000 0.000 0.252 405 R C 2.122 178.408 176.300 -0.023 0.000 1.177 405 R CA 2.014 58.099 56.100 -0.025 0.000 1.004 405 R CB -0.318 29.970 30.300 -0.019 0.000 0.873 405 R HN 0.693 nan 8.270 nan 0.000 0.469 406 M N -0.450 119.139 119.600 -0.018 0.000 2.193 406 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 406 M C 1.779 178.066 176.300 -0.022 0.000 1.071 406 M CA 1.153 56.444 55.300 -0.016 0.000 1.140 406 M CB 0.297 32.891 32.600 -0.011 0.000 1.369 406 M HN 0.073 nan 8.290 nan 0.000 0.423 407 V N 0.824 120.722 119.914 -0.027 0.000 2.261 407 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 407 V C 2.279 178.348 176.094 -0.043 0.000 1.047 407 V CA 1.946 64.225 62.300 -0.035 0.000 1.015 407 V CB -0.915 30.892 31.823 -0.027 0.000 0.642 407 V HN 0.487 nan 8.190 nan 0.000 0.446 408 R N -0.063 120.408 120.500 -0.047 0.000 2.132 408 R HA -0.269 4.071 4.340 -0.000 0.000 0.233 408 R C 2.372 178.640 176.300 -0.053 0.000 1.125 408 R CA 2.196 58.258 56.100 -0.064 0.000 0.914 408 R CB -0.552 29.704 30.300 -0.074 0.000 0.845 408 R HN 0.417 nan 8.270 nan 0.000 0.431 409 E N -0.045 120.131 120.200 -0.039 0.000 2.169 409 E HA -0.194 4.156 4.350 -0.000 0.000 0.202 409 E C 1.821 178.422 176.600 0.001 0.000 1.016 409 E CA 1.426 57.812 56.400 -0.023 0.000 0.817 409 E CB -0.069 29.624 29.700 -0.013 0.000 0.736 409 E HN 0.154 nan 8.360 nan 0.000 0.462 410 V N -0.791 119.126 119.914 0.006 0.000 2.249 410 V HA -0.273 3.847 4.120 -0.000 0.000 0.239 410 V C 2.411 178.540 176.094 0.058 0.000 1.038 410 V CA 1.585 63.916 62.300 0.052 0.000 1.005 410 V CB -0.775 31.033 31.823 -0.025 0.000 0.646 410 V HN 0.404 nan 8.190 nan 0.000 0.455 411 C N 1.415 120.678 119.300 -0.062 0.000 2.385 411 C HA -0.214 4.246 4.460 -0.000 0.000 0.275 411 C C 3.283 178.245 174.990 -0.047 0.000 1.207 411 C CA 1.691 60.638 59.018 -0.120 0.000 1.760 411 C CB -1.485 26.196 27.740 -0.098 0.000 2.051 411 C HN 0.801 nan 8.230 nan 0.000 0.467 412 S N 1.338 117.024 115.700 -0.023 0.000 2.370 412 S HA -0.283 4.187 4.470 -0.000 0.000 0.226 412 S C 1.799 176.414 174.600 0.024 0.000 1.033 412 S CA 1.819 60.027 58.200 0.014 0.000 1.011 412 S CB -0.616 62.552 63.200 -0.053 0.000 0.852 412 S HN 0.757 nan 8.310 nan 0.000 0.457 413 K N 0.071 120.465 120.400 -0.011 0.000 2.211 413 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 413 K C 0.621 177.023 176.600 -0.329 0.000 1.047 413 K CA 1.325 57.529 56.287 -0.139 0.000 0.935 413 K CB -0.149 32.269 32.500 -0.137 0.000 0.728 413 K HN 0.609 nan 8.250 nan 0.000 0.452 414 Y N -1.259 118.946 120.300 -0.158 0.000 2.527 414 Y HA 0.279 4.829 4.550 -0.000 0.000 0.247 414 Y C 1.120 176.890 175.900 -0.217 0.000 1.138 414 Y CA -0.428 57.548 58.100 -0.207 0.000 1.228 414 Y CB 0.699 38.964 38.460 -0.326 0.000 1.252 414 Y HN -0.044 nan 8.280 nan 0.000 0.531 415 I N -2.859 117.677 120.570 -0.057 0.000 4.228 415 I HA 0.022 4.192 4.170 -0.000 0.000 0.298 415 I C -0.137 175.987 176.117 0.011 0.000 1.206 415 I CA -0.208 61.007 61.300 -0.141 0.000 1.322 415 I CB 0.265 38.071 38.000 -0.322 0.000 1.411 415 I HN -0.185 nan 8.210 nan 0.000 0.454 416 Y N 4.419 124.698 120.300 -0.034 0.000 2.745 416 Y HA -0.066 4.484 4.550 -0.000 0.000 0.335 416 Y C 0.759 176.706 175.900 0.078 0.000 1.212 416 Y CA 0.376 58.502 58.100 0.044 0.000 1.535 416 Y CB -0.260 38.223 38.460 0.039 0.000 1.220 416 Y HN 0.202 nan 8.280 nan 0.000 0.531 417 D N 2.605 122.784 120.400 -0.368 0.000 2.800 417 D HA -0.219 4.421 4.640 -0.000 0.000 0.232 417 D C -0.844 175.440 176.300 -0.026 0.000 1.137 417 D CA 0.691 54.584 54.000 -0.178 0.000 0.718 417 D CB -0.635 40.031 40.800 -0.225 0.000 1.084 417 D HN 0.608 nan 8.370 nan 0.000 0.432 418 Q N -0.452 119.351 119.800 0.005 0.000 2.226 418 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 418 Q C 0.014 176.072 176.000 0.096 0.000 0.962 418 Q CA -0.386 55.447 55.803 0.050 0.000 0.887 418 Q CB 1.757 30.520 28.738 0.042 0.000 1.282 418 Q HN 0.291 nan 8.270 nan 0.000 0.449 419 C N 4.671 124.046 119.300 0.126 0.000 2.289 419 C HA 0.324 4.784 4.460 -0.000 0.000 0.340 419 C C -1.451 173.650 174.990 0.186 0.000 1.152 419 C CA -0.963 58.155 59.018 0.166 0.000 1.650 419 C CB -0.675 27.135 27.740 0.116 0.000 2.203 419 C HN 0.537 nan 8.230 nan 0.000 0.511 420 P HA 0.414 nan 4.420 nan 0.000 0.277 420 P C -0.937 176.462 177.300 0.165 0.000 1.271 420 P CA -0.130 63.097 63.100 0.213 0.000 0.795 420 P CB 1.134 32.938 31.700 0.174 0.000 1.101 421 A N 0.728 123.627 122.820 0.131 0.000 2.304 421 A HA 0.542 4.862 4.320 -0.000 0.000 0.314 421 A C -0.750 176.863 177.584 0.048 0.000 1.187 421 A CA -0.745 51.315 52.037 0.038 0.000 0.810 421 A CB 1.040 20.002 19.000 -0.063 0.000 1.183 421 A HN 0.391 nan 8.150 nan 0.000 0.487 422 V N 1.863 121.815 119.914 0.063 0.000 2.769 422 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 422 V C -0.082 176.017 176.094 0.008 0.000 1.058 422 V CA 0.076 62.380 62.300 0.006 0.000 0.952 422 V CB 1.794 33.624 31.823 0.012 0.000 1.019 422 V HN 1.653 nan 8.190 nan 0.000 0.445 423 A N 3.769 126.577 122.820 -0.021 0.000 2.427 423 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 423 A C -0.321 177.278 177.584 0.025 0.000 1.036 423 A CA -0.004 52.043 52.037 0.018 0.000 0.701 423 A CB 1.855 20.869 19.000 0.023 0.000 1.250 423 A HN 1.736 nan 8.150 nan 0.000 0.412 424 G N 2.440 111.285 108.800 0.074 0.000 2.608 424 G HA2 0.655 4.615 3.960 -0.000 0.000 0.285 424 G HA3 0.655 4.615 3.960 -0.000 0.000 0.285 424 G C -3.607 171.363 174.900 0.117 0.000 1.407 424 G CA -1.110 44.042 45.100 0.085 0.000 1.276 424 G HN 0.467 nan 8.290 nan 0.000 0.587 425 P HA 0.830 nan 4.420 nan 0.000 0.295 425 P C 0.437 177.756 177.300 0.030 0.000 1.319 425 P CA -0.032 63.139 63.100 0.118 0.000 0.940 425 P CB 2.356 34.139 31.700 0.139 0.000 1.192 426 G N 1.618 110.426 108.800 0.014 0.000 2.566 426 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.599 426 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.599 426 G C -2.864 172.045 174.900 0.014 0.000 1.292 426 G CA -0.943 44.148 45.100 -0.016 0.000 0.922 426 G HN 0.509 nan 8.290 nan 0.000 0.514 427 P HA 0.198 nan 4.420 nan 0.000 0.258 427 P C 1.027 178.350 177.300 0.039 0.000 1.563 427 P CA 0.404 63.518 63.100 0.023 0.000 1.241 427 P CB -0.850 30.862 31.700 0.020 0.000 1.811 428 I N -1.173 119.422 120.570 0.043 0.000 3.974 428 I HA 0.207 4.377 4.170 -0.000 0.000 0.334 428 I C 1.575 177.721 176.117 0.048 0.000 1.437 428 I CA -0.344 60.991 61.300 0.057 0.000 1.113 428 I CB -0.287 37.751 38.000 0.064 0.000 1.063 428 I HN 0.075 nan 8.210 nan 0.000 0.400 429 E N 2.062 122.283 120.200 0.035 0.000 2.253 429 E HA -0.335 4.015 4.350 -0.000 0.000 0.202 429 E C 2.035 178.651 176.600 0.028 0.000 1.014 429 E CA 1.763 58.179 56.400 0.027 0.000 0.823 429 E CB 0.002 29.714 29.700 0.019 0.000 0.736 429 E HN 0.741 nan 8.360 nan 0.000 0.478 430 Q N -0.034 119.786 119.800 0.034 0.000 2.378 430 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 430 Q C 0.513 176.537 176.000 0.041 0.000 0.954 430 Q CA -0.063 55.759 55.803 0.031 0.000 0.901 430 Q CB 0.174 28.930 28.738 0.029 0.000 0.981 430 Q HN 0.280 nan 8.270 nan 0.000 0.483 431 L N 3.647 124.906 121.223 0.060 0.000 2.369 431 L HA 0.231 4.571 4.340 -0.000 0.000 0.279 431 L C -1.934 174.966 176.870 0.049 0.000 1.108 431 L CA -1.741 53.142 54.840 0.072 0.000 0.852 431 L CB 0.663 42.779 42.059 0.096 0.000 1.169 431 L HN 0.120 nan 8.230 nan 0.000 0.452 432 P HA -0.020 nan 4.420 nan 0.000 0.270 432 P C -0.655 176.665 177.300 0.034 0.000 1.227 432 P CA -0.387 62.727 63.100 0.024 0.000 0.788 432 P CB 0.425 32.131 31.700 0.010 0.000 0.926 433 D N 0.610 121.034 120.400 0.039 0.000 2.232 433 D HA -0.179 4.461 4.640 -0.000 0.000 0.242 433 D C 1.057 177.407 176.300 0.083 0.000 1.330 433 D CA 0.124 54.166 54.000 0.071 0.000 0.954 433 D CB -0.090 40.755 40.800 0.074 0.000 1.202 433 D HN 0.393 nan 8.370 nan 0.000 0.530 434 Y N 0.645 120.949 120.300 0.006 0.000 2.092 434 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 434 Y C 2.346 178.254 175.900 0.013 0.000 1.126 434 Y CA 2.030 60.133 58.100 0.006 0.000 1.111 434 Y CB -0.467 37.988 38.460 -0.007 0.000 0.987 434 Y HN 0.310 nan 8.280 nan 0.000 0.489 435 N N 0.365 119.205 118.700 0.233 0.000 2.139 435 N HA -0.274 4.466 4.740 -0.000 0.000 0.199 435 N C 1.801 177.319 175.510 0.013 0.000 1.003 435 N CA 1.811 54.945 53.050 0.141 0.000 0.892 435 N CB -0.389 38.168 38.487 0.118 0.000 1.039 435 N HN 0.359 nan 8.380 nan 0.000 0.461 436 R N 1.259 121.753 120.500 -0.010 0.000 2.062 436 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 436 R C 2.402 178.648 176.300 -0.090 0.000 1.136 436 R CA 0.763 56.840 56.100 -0.038 0.000 0.948 436 R CB -1.007 29.284 30.300 -0.016 0.000 0.845 436 R HN 0.509 nan 8.270 nan 0.000 0.430 437 I N -0.924 119.564 120.570 -0.137 0.000 3.176 437 I HA -0.026 4.144 4.170 -0.000 0.000 0.275 437 I C 2.198 178.165 176.117 -0.249 0.000 1.298 437 I CA 0.863 62.069 61.300 -0.156 0.000 1.445 437 I CB -0.059 37.846 38.000 -0.158 0.000 1.075 437 I HN -0.107 nan 8.210 nan 0.000 0.482 438 R N 2.256 122.564 120.500 -0.319 0.000 2.057 438 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 438 R C 2.170 178.384 176.300 -0.144 0.000 1.136 438 R CA 1.846 57.788 56.100 -0.262 0.000 0.968 438 R CB -0.714 29.489 30.300 -0.162 0.000 0.863 438 R HN 0.571 nan 8.270 nan 0.000 0.433 439 S N -0.585 115.017 115.700 -0.163 0.000 2.803 439 S HA 0.056 4.526 4.470 -0.000 0.000 0.226 439 S C 1.386 175.593 174.600 -0.655 0.000 0.962 439 S CA 0.387 58.312 58.200 -0.458 0.000 0.968 439 S CB -0.011 63.064 63.200 -0.208 0.000 0.786 439 S HN 0.394 nan 8.310 nan 0.000 0.527 440 G N 0.596 109.207 108.800 -0.314 0.000 3.088 440 G HA2 0.210 4.170 3.960 -0.000 0.000 0.217 440 G HA3 0.210 4.170 3.960 -0.000 0.000 0.217 440 G C 1.106 175.953 174.900 -0.088 0.000 1.159 440 G CA -0.214 44.785 45.100 -0.168 0.000 0.760 440 G HN 0.402 nan 8.290 nan 0.000 0.550 441 M N 0.508 120.014 119.600 -0.158 0.000 2.476 441 M HA 0.290 4.770 4.480 -0.000 0.000 0.262 441 M C 0.281 176.530 176.300 -0.085 0.000 1.111 441 M CA 0.094 55.382 55.300 -0.021 0.000 1.127 441 M CB -0.593 32.009 32.600 0.004 0.000 1.376 441 M HN 0.318 nan 8.290 nan 0.000 0.465 442 F N -2.231 117.654 119.950 -0.109 0.000 2.458 442 F HA 0.603 5.130 4.527 -0.000 0.000 0.336 442 F C -0.844 175.153 175.800 0.330 0.000 1.114 442 F CA -2.019 55.880 58.000 -0.169 0.000 0.987 442 F CB 0.189 38.988 39.000 -0.335 0.000 1.130 442 F HN -0.089 nan 8.300 nan 0.000 0.458 443 W N 5.686 127.333 121.300 0.579 0.000 2.311 443 W HA 0.456 5.116 4.660 -0.000 0.000 0.310 443 W C -0.150 176.574 176.519 0.341 0.000 1.274 443 W CA -1.144 56.401 57.345 0.333 0.000 1.215 443 W CB 1.216 30.835 29.460 0.266 0.000 1.227 443 W HN 0.532 nan 8.180 nan 0.000 0.523 444 L N 6.783 128.058 121.223 0.086 0.000 3.499 444 L HA 0.008 4.348 4.340 -0.000 0.000 0.265 444 L C 1.340 178.195 176.870 -0.024 0.000 1.324 444 L CA 0.454 55.327 54.840 0.055 0.000 1.067 444 L CB -1.933 40.083 42.059 -0.072 0.000 1.487 444 L HN 0.300 nan 8.230 nan 0.000 0.415 445 R N 0.000 120.596 120.500 0.159 0.000 2.786 445 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 445 R CA 0.000 56.216 56.100 0.193 0.000 0.921 445 R CB 0.000 30.470 30.300 0.284 0.000 0.687 445 R HN 0.000 nan 8.270 nan 0.000 0.535