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 1jwl_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPVTLYDVAE YAGVSYQTVS RVVNQASHVS AKTREKVEAA MAELNYIPNR DATA SEQUENCE VAQQLAGKQS LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER DATA SEQUENCE SGVEACKTAV HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DATA SEQUENCE DQTPINSIIF SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW DATA SEQUENCE HKYLTRNQIQ PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL DATA SEQUENCE GAMRAITESG LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DATA SEQUENCE DRLLQLSQGQ AVKGNQLLPV SLVKRKTTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.598 176.600 -0.003 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 3 P HA 0.534 nan 4.420 nan 0.000 0.272 3 P C 0.738 178.036 177.300 -0.003 0.000 1.161 3 P CA 0.582 63.680 63.100 -0.004 0.000 0.756 3 P CB -0.555 31.143 31.700 -0.004 0.000 0.761 4 V N 1.645 121.557 119.914 -0.003 0.000 2.458 4 V HA 0.545 4.665 4.120 -0.000 0.000 0.287 4 V C 1.166 177.258 176.094 -0.003 0.000 1.009 4 V CA 0.919 63.218 62.300 -0.003 0.000 1.091 4 V CB -0.824 30.997 31.823 -0.003 0.000 0.960 4 V HN 1.330 nan 8.190 nan 0.000 0.476 5 T N 2.654 117.207 114.554 -0.003 0.000 2.732 5 T HA 0.648 4.998 4.350 -0.000 0.000 0.287 5 T C 1.453 176.151 174.700 -0.003 0.000 0.993 5 T CA 0.558 62.657 62.100 -0.003 0.000 0.966 5 T CB 0.493 69.360 68.868 -0.003 0.000 1.047 5 T HN 1.971 nan 8.240 nan 0.000 0.527 6 L N -0.636 120.586 121.223 -0.003 0.000 2.395 6 L HA 0.373 4.713 4.340 -0.000 0.000 0.218 6 L C 2.747 179.616 176.870 -0.002 0.000 1.130 6 L CA 2.027 56.865 54.840 -0.002 0.000 0.826 6 L CB -2.391 39.666 42.059 -0.002 0.000 0.941 6 L HN 1.064 nan 8.230 nan 0.000 0.451 7 Y N -0.677 119.622 120.300 -0.002 0.000 2.286 7 Y HA 0.061 4.611 4.550 -0.000 0.000 0.293 7 Y C 2.511 178.410 175.900 -0.002 0.000 1.124 7 Y CA 2.092 60.191 58.100 -0.002 0.000 1.178 7 Y CB -1.253 37.205 38.460 -0.002 0.000 1.010 7 Y HN 0.587 nan 8.280 nan 0.000 0.536 8 D N 0.100 120.499 120.400 -0.002 0.000 2.178 8 D HA 0.058 4.698 4.640 -0.000 0.000 0.201 8 D C 2.004 178.303 176.300 -0.002 0.000 0.980 8 D CA 2.022 56.021 54.000 -0.002 0.000 0.842 8 D CB -0.780 40.019 40.800 -0.002 0.000 0.948 8 D HN 0.954 nan 8.370 nan 0.000 0.472 9 V N -0.561 119.352 119.914 -0.002 0.000 3.306 9 V HA 0.515 4.635 4.120 -0.000 0.000 0.264 9 V C 2.738 178.831 176.094 -0.002 0.000 1.149 9 V CA 1.831 64.130 62.300 -0.002 0.000 1.143 9 V CB -0.498 31.324 31.823 -0.002 0.000 0.767 9 V HN 0.566 nan 8.190 nan 0.000 0.476 10 A N 0.430 123.249 122.820 -0.002 0.000 1.872 10 A HA 0.074 4.394 4.320 -0.000 0.000 0.214 10 A C 2.225 179.808 177.584 -0.001 0.000 1.187 10 A CA 2.198 54.234 52.037 -0.002 0.000 0.614 10 A CB -0.538 18.461 19.000 -0.002 0.000 0.826 10 A HN 0.843 nan 8.150 nan 0.000 0.442 11 E N -1.939 118.261 120.200 -0.001 0.000 2.112 11 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 11 E C 2.059 178.658 176.600 -0.001 0.000 0.979 11 E CA 1.153 57.553 56.400 -0.001 0.000 0.814 11 E CB -1.415 28.285 29.700 -0.001 0.000 0.762 11 E HN 1.260 nan 8.360 nan 0.000 0.460 12 Y N -0.925 119.375 120.300 -0.001 0.000 2.519 12 Y HA 0.611 5.161 4.550 -0.000 0.000 0.311 12 Y C 2.081 177.980 175.900 -0.001 0.000 1.207 12 Y CA 1.065 59.164 58.100 -0.001 0.000 1.289 12 Y CB -0.569 37.890 38.460 -0.002 0.000 1.059 12 Y HN 0.635 nan 8.280 nan 0.000 0.507 13 A N -2.082 120.738 122.820 -0.001 0.000 2.591 13 A HA 0.459 4.779 4.320 -0.000 0.000 0.204 13 A C 1.810 179.393 177.584 -0.001 0.000 1.410 13 A CA 0.576 52.612 52.037 -0.001 0.000 1.065 13 A CB -0.376 18.623 19.000 -0.001 0.000 1.362 13 A HN 1.915 nan 8.150 nan 0.000 0.566 14 G N -1.425 107.374 108.800 -0.001 0.000 2.147 14 G HA2 0.142 4.102 3.960 -0.000 0.000 0.244 14 G HA3 0.142 4.102 3.960 -0.000 0.000 0.244 14 G C 0.630 175.529 174.900 -0.001 0.000 1.005 14 G CA 0.842 45.941 45.100 -0.001 0.000 0.713 14 G HN 1.723 nan 8.290 nan 0.000 0.515 15 V N -2.032 117.881 119.914 -0.001 0.000 3.344 15 V HA 1.034 5.154 4.120 -0.000 0.000 0.301 15 V C 0.728 176.821 176.094 -0.001 0.000 1.286 15 V CA 0.137 62.437 62.300 -0.001 0.000 1.028 15 V CB 1.046 32.868 31.823 -0.001 0.000 1.223 15 V HN 1.555 nan 8.190 nan 0.000 0.478 16 S N -2.547 113.153 115.700 -0.001 0.000 2.747 16 S HA 0.606 5.076 4.470 -0.000 0.000 0.300 16 S C 0.789 175.388 174.600 -0.001 0.000 1.121 16 S CA 0.040 58.239 58.200 -0.001 0.000 0.995 16 S CB 0.327 63.526 63.200 -0.001 0.000 1.113 16 S HN 2.207 nan 8.310 nan 0.000 0.547 17 Y N -0.784 119.515 120.300 -0.001 0.000 2.421 17 Y HA 0.223 4.773 4.550 -0.000 0.000 0.292 17 Y C 2.735 178.634 175.900 -0.002 0.000 1.136 17 Y CA 2.122 60.221 58.100 -0.002 0.000 1.255 17 Y CB -1.759 36.700 38.460 -0.002 0.000 0.991 17 Y HN 1.009 nan 8.280 nan 0.000 0.552 18 Q N -0.327 119.472 119.800 -0.001 0.000 2.163 18 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 18 Q C 2.384 178.383 176.000 -0.001 0.000 0.954 18 Q CA 2.410 58.212 55.803 -0.001 0.000 0.851 18 Q CB -1.813 26.924 28.738 -0.001 0.000 0.928 18 Q HN 0.866 nan 8.270 nan 0.000 0.459 19 T N 0.543 115.096 114.554 -0.001 0.000 2.684 19 T HA 0.102 4.452 4.350 -0.000 0.000 0.267 19 T C 2.303 177.002 174.700 -0.002 0.000 1.036 19 T CA 3.456 65.555 62.100 -0.001 0.000 1.148 19 T CB -1.014 67.854 68.868 -0.001 0.000 0.863 19 T HN 1.015 nan 8.240 nan 0.000 0.436 20 V N 1.369 121.282 119.914 -0.002 0.000 2.407 20 V HA 0.205 4.325 4.120 -0.000 0.000 0.248 20 V C 3.099 179.192 176.094 -0.002 0.000 1.055 20 V CA 3.173 65.472 62.300 -0.002 0.000 1.049 20 V CB -1.485 30.337 31.823 -0.002 0.000 0.662 20 V HN 0.723 nan 8.190 nan 0.000 0.455 21 S N 0.358 116.057 115.700 -0.002 0.000 2.370 21 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 21 S C 2.413 177.012 174.600 -0.002 0.000 1.033 21 S CA 3.468 61.666 58.200 -0.002 0.000 1.011 21 S CB -0.612 62.587 63.200 -0.002 0.000 0.852 21 S HN 0.968 nan 8.310 nan 0.000 0.457 22 R N 0.483 120.982 120.500 -0.002 0.000 2.082 22 R HA 0.221 4.561 4.340 -0.000 0.000 0.234 22 R C 2.779 179.078 176.300 -0.002 0.000 1.136 22 R CA 2.401 58.501 56.100 -0.002 0.000 0.935 22 R CB -1.970 28.329 30.300 -0.001 0.000 0.842 22 R HN 1.102 nan 8.270 nan 0.000 0.430 23 V N 0.737 120.650 119.914 -0.002 0.000 2.282 23 V HA -0.052 4.068 4.120 -0.000 0.000 0.249 23 V C 3.002 179.095 176.094 -0.002 0.000 1.057 23 V CA 3.889 66.188 62.300 -0.002 0.000 1.032 23 V CB -1.281 30.541 31.823 -0.002 0.000 0.645 23 V HN 0.750 nan 8.190 nan 0.000 0.447 24 V N 0.380 120.292 119.914 -0.002 0.000 2.343 24 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 24 V C 2.240 178.333 176.094 -0.002 0.000 1.051 24 V CA 3.572 65.870 62.300 -0.002 0.000 1.036 24 V CB -1.660 30.162 31.823 -0.002 0.000 0.654 24 V HN 0.880 nan 8.190 nan 0.000 0.451 25 N N -0.340 118.359 118.700 -0.002 0.000 2.362 25 N HA 0.399 5.139 4.740 -0.000 0.000 0.204 25 N C 1.237 176.746 175.510 -0.002 0.000 1.166 25 N CA 1.760 54.809 53.050 -0.002 0.000 0.831 25 N CB -0.335 38.151 38.487 -0.002 0.000 1.008 25 N HN 2.066 nan 8.380 nan 0.000 0.472 26 Q N -2.500 117.299 119.800 -0.002 0.000 2.481 26 Q HA 0.074 4.414 4.340 -0.000 0.000 0.272 26 Q C 0.946 176.945 176.000 -0.002 0.000 1.157 26 Q CA 1.386 57.188 55.803 -0.002 0.000 0.935 26 Q CB -2.947 25.790 28.738 -0.002 0.000 1.338 26 Q HN 2.511 nan 8.270 nan 0.000 0.494 27 A N -0.954 121.865 122.820 -0.002 0.000 2.671 27 A HA 0.502 4.822 4.320 -0.000 0.000 0.227 27 A C 1.043 178.626 177.584 -0.001 0.000 1.122 27 A CA 1.101 53.137 52.037 -0.001 0.000 0.846 27 A CB -0.263 18.736 19.000 -0.001 0.000 1.001 27 A HN 2.485 nan 8.150 nan 0.000 0.506 28 S N 0.042 115.741 115.700 -0.001 0.000 2.420 28 S HA 0.688 5.158 4.470 -0.000 0.000 0.313 28 S C 0.319 174.918 174.600 -0.001 0.000 1.079 28 S CA 1.224 59.423 58.200 -0.001 0.000 1.104 28 S CB -0.499 62.700 63.200 -0.001 0.000 0.969 28 S HN 2.695 nan 8.310 nan 0.000 0.471 29 H N -1.503 117.567 119.070 -0.001 0.000 4.006 29 H HA 0.394 4.950 4.556 -0.000 0.000 0.327 29 H C -0.436 174.892 175.328 -0.001 0.000 0.849 29 H CA -0.246 55.802 56.048 -0.001 0.000 0.958 29 H CB -1.955 27.806 29.762 -0.001 0.000 1.340 29 H HN 2.505 nan 8.280 nan 0.000 0.342 30 V N 1.277 121.190 119.914 -0.001 0.000 2.789 30 V HA 0.966 5.086 4.120 -0.000 0.000 0.311 30 V C 1.211 177.305 176.094 -0.001 0.000 1.073 30 V CA -0.017 62.282 62.300 -0.001 0.000 0.921 30 V CB 1.730 33.552 31.823 -0.001 0.000 1.009 30 V HN 2.411 nan 8.190 nan 0.000 0.426 31 S N 2.738 118.437 115.700 -0.001 0.000 3.077 31 S HA 0.494 4.964 4.470 -0.000 0.000 0.244 31 S C 1.601 176.200 174.600 -0.001 0.000 1.013 31 S CA 1.473 59.672 58.200 -0.001 0.000 1.121 31 S CB -0.967 62.233 63.200 -0.001 0.000 0.847 31 S HN 2.840 nan 8.310 nan 0.000 0.514 32 A N 0.182 123.001 122.820 -0.001 0.000 3.669 32 A HA -0.335 3.985 4.320 -0.000 0.000 0.348 32 A C 2.120 179.704 177.584 -0.001 0.000 1.734 32 A CA 3.445 55.481 52.037 -0.001 0.000 0.908 32 A CB -1.980 17.020 19.000 -0.001 0.000 1.468 32 A HN 1.750 nan 8.150 nan 0.000 0.604 33 K N -0.911 119.489 120.400 -0.001 0.000 2.439 33 K HA 0.299 4.619 4.320 -0.000 0.000 0.197 33 K C 2.730 179.330 176.600 -0.001 0.000 1.041 33 K CA 2.347 58.633 56.287 -0.001 0.000 0.970 33 K CB -1.938 30.562 32.500 -0.001 0.000 0.773 33 K HN 2.031 nan 8.250 nan 0.000 0.479 34 T N 0.371 114.924 114.554 -0.001 0.000 2.777 34 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 34 T C 2.457 177.156 174.700 -0.001 0.000 1.040 34 T CA 2.607 64.707 62.100 -0.001 0.000 1.141 34 T CB -0.506 68.361 68.868 -0.001 0.000 0.868 34 T HN 0.561 nan 8.240 nan 0.000 0.444 35 R N 0.975 121.474 120.500 -0.001 0.000 2.115 35 R HA 0.254 4.594 4.340 -0.000 0.000 0.230 35 R C 2.407 178.706 176.300 -0.001 0.000 1.111 35 R CA 1.966 58.065 56.100 -0.001 0.000 0.976 35 R CB -1.753 28.547 30.300 -0.001 0.000 0.870 35 R HN 0.779 nan 8.270 nan 0.000 0.445 36 E N 0.312 120.512 120.200 -0.001 0.000 2.150 36 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 36 E C 2.394 178.993 176.600 -0.001 0.000 0.985 36 E CA 1.890 58.289 56.400 -0.001 0.000 0.814 36 E CB -0.775 28.925 29.700 -0.001 0.000 0.752 36 E HN 0.808 nan 8.360 nan 0.000 0.466 37 K N 0.047 120.446 120.400 -0.001 0.000 2.137 37 K HA 0.509 4.829 4.320 -0.000 0.000 0.202 37 K C 2.661 179.260 176.600 -0.001 0.000 1.052 37 K CA 1.282 57.568 56.287 -0.001 0.000 0.961 37 K CB -1.292 31.207 32.500 -0.001 0.000 0.741 37 K HN 0.859 nan 8.250 nan 0.000 0.452 38 V N 1.151 121.064 119.914 -0.001 0.000 2.358 38 V HA -0.044 4.076 4.120 -0.000 0.000 0.246 38 V C 2.529 178.622 176.094 -0.002 0.000 1.047 38 V CA 3.034 65.333 62.300 -0.002 0.000 1.035 38 V CB -1.337 30.485 31.823 -0.002 0.000 0.658 38 V HN 0.605 nan 8.190 nan 0.000 0.452 39 E N 0.396 120.595 120.200 -0.002 0.000 2.153 39 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 39 E C 2.296 178.895 176.600 -0.002 0.000 0.988 39 E CA 1.980 58.379 56.400 -0.002 0.000 0.811 39 E CB -0.806 28.893 29.700 -0.002 0.000 0.746 39 E HN 1.212 nan 8.360 nan 0.000 0.466 40 A N 0.438 123.257 122.820 -0.002 0.000 1.968 40 A HA 0.413 4.733 4.320 -0.000 0.000 0.217 40 A C 2.740 180.323 177.584 -0.002 0.000 1.169 40 A CA 1.785 53.821 52.037 -0.002 0.000 0.638 40 A CB -0.371 18.628 19.000 -0.001 0.000 0.812 40 A HN 0.873 nan 8.150 nan 0.000 0.446 41 A N -0.964 121.855 122.820 -0.002 0.000 1.897 41 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 41 A C 2.470 180.053 177.584 -0.002 0.000 1.181 41 A CA 2.590 54.626 52.037 -0.002 0.000 0.620 41 A CB -0.699 18.300 19.000 -0.002 0.000 0.821 41 A HN 1.022 nan 8.150 nan 0.000 0.443 42 M N -1.038 118.561 119.600 -0.002 0.000 2.447 42 M HA 0.495 4.975 4.480 -0.000 0.000 0.264 42 M C 2.391 178.690 176.300 -0.002 0.000 1.095 42 M CA 1.815 57.114 55.300 -0.002 0.000 1.125 42 M CB -1.858 30.741 32.600 -0.002 0.000 1.389 42 M HN 0.725 nan 8.290 nan 0.000 0.459 43 A N 0.789 123.607 122.820 -0.002 0.000 1.898 43 A HA 0.214 4.534 4.320 -0.000 0.000 0.214 43 A C 2.132 179.715 177.584 -0.002 0.000 1.183 43 A CA 1.963 53.999 52.037 -0.002 0.000 0.622 43 A CB -1.078 17.921 19.000 -0.002 0.000 0.824 43 A HN 0.859 nan 8.150 nan 0.000 0.444 44 E N -0.834 119.365 120.200 -0.002 0.000 2.274 44 E HA 0.240 4.590 4.350 -0.000 0.000 0.194 44 E C 1.933 178.532 176.600 -0.002 0.000 0.996 44 E CA 1.503 57.901 56.400 -0.002 0.000 0.840 44 E CB -1.237 28.462 29.700 -0.002 0.000 0.772 44 E HN 1.125 nan 8.360 nan 0.000 0.491 45 L N -1.546 119.675 121.223 -0.002 0.000 2.316 45 L HA 0.555 4.895 4.340 -0.000 0.000 0.207 45 L C 1.942 178.811 176.870 -0.002 0.000 1.070 45 L CA 2.052 56.891 54.840 -0.002 0.000 0.820 45 L CB -1.683 40.374 42.059 -0.002 0.000 0.992 45 L HN 1.440 nan 8.230 nan 0.000 0.466 46 N N -2.611 116.087 118.700 -0.002 0.000 3.251 46 N HA 0.315 5.054 4.740 -0.000 0.000 0.258 46 N C -0.256 175.252 175.510 -0.003 0.000 1.076 46 N CA 0.687 53.736 53.050 -0.003 0.000 0.671 46 N CB -2.581 35.904 38.487 -0.003 0.000 1.089 46 N HN 2.357 nan 8.380 nan 0.000 0.583 47 Y N -1.165 119.133 120.300 -0.003 0.000 2.367 47 Y HA 0.893 5.442 4.550 -0.000 0.000 0.342 47 Y C 0.834 176.732 175.900 -0.003 0.000 0.979 47 Y CA -0.440 57.658 58.100 -0.003 0.000 1.161 47 Y CB 0.602 39.060 38.460 -0.003 0.000 1.155 47 Y HN 2.049 nan 8.280 nan 0.000 0.503 48 I N 3.125 123.693 120.570 -0.004 0.000 2.437 48 I HA 0.781 4.951 4.170 -0.000 0.000 0.279 48 I C -0.896 175.219 176.117 -0.004 0.000 1.028 48 I CA -2.074 59.223 61.300 -0.004 0.000 1.142 48 I CB 0.271 38.268 38.000 -0.004 0.000 1.266 48 I HN 1.230 nan 8.210 nan 0.000 0.461 49 P HA 0.414 nan 4.420 nan 0.000 0.255 49 P C 0.396 177.693 177.300 -0.005 0.000 1.161 49 P CA 0.850 63.948 63.100 -0.004 0.000 0.768 49 P CB -0.716 30.982 31.700 -0.004 0.000 0.746 50 N N 2.578 121.275 118.700 -0.005 0.000 2.454 50 N HA 0.362 5.102 4.740 -0.000 0.000 0.285 50 N C 1.732 177.239 175.510 -0.006 0.000 1.233 50 N CA 0.824 53.870 53.050 -0.005 0.000 1.036 50 N CB -0.467 38.016 38.487 -0.005 0.000 1.423 50 N HN 0.952 nan 8.380 nan 0.000 0.495 51 R N 0.600 121.097 120.500 -0.006 0.000 2.185 51 R HA -0.019 4.321 4.340 -0.000 0.000 0.247 51 R C 2.575 178.871 176.300 -0.007 0.000 1.159 51 R CA 2.181 58.277 56.100 -0.007 0.000 0.988 51 R CB -1.646 28.650 30.300 -0.007 0.000 0.871 51 R HN 1.308 nan 8.270 nan 0.000 0.458 52 V N -0.613 119.297 119.914 -0.008 0.000 2.407 52 V HA 0.118 4.238 4.120 -0.000 0.000 0.248 52 V C 2.747 178.837 176.094 -0.007 0.000 1.055 52 V CA 3.011 65.306 62.300 -0.008 0.000 1.049 52 V CB -1.050 30.768 31.823 -0.009 0.000 0.662 52 V HN 0.700 nan 8.190 nan 0.000 0.455 53 A N -0.977 121.839 122.820 -0.006 0.000 1.975 53 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 53 A C 2.331 179.912 177.584 -0.005 0.000 1.170 53 A CA 2.083 54.117 52.037 -0.005 0.000 0.656 53 A CB -0.610 18.387 19.000 -0.005 0.000 0.821 53 A HN 1.004 nan 8.150 nan 0.000 0.449 54 Q N -1.624 118.173 119.800 -0.005 0.000 2.096 54 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 54 Q C 2.321 178.318 176.000 -0.004 0.000 0.982 54 Q CA 3.102 58.903 55.803 -0.004 0.000 0.850 54 Q CB -1.556 27.179 28.738 -0.005 0.000 0.901 54 Q HN 0.979 nan 8.270 nan 0.000 0.422 55 Q N -0.490 119.307 119.800 -0.005 0.000 2.016 55 Q HA 0.187 4.527 4.340 -0.000 0.000 0.200 55 Q C 2.714 178.712 176.000 -0.004 0.000 0.978 55 Q CA 3.173 58.973 55.803 -0.005 0.000 0.833 55 Q CB -1.593 27.141 28.738 -0.006 0.000 0.895 55 Q HN 1.441 nan 8.270 nan 0.000 0.427 56 L N 0.125 121.346 121.223 -0.004 0.000 2.127 56 L HA 0.387 4.727 4.340 -0.000 0.000 0.211 56 L C 2.873 179.741 176.870 -0.003 0.000 1.089 56 L CA 2.564 57.402 54.840 -0.003 0.000 0.757 56 L CB -1.837 40.219 42.059 -0.004 0.000 0.899 56 L HN 0.852 nan 8.230 nan 0.000 0.434 57 A N -1.373 121.445 122.820 -0.003 0.000 2.168 57 A HA 0.358 4.678 4.320 -0.000 0.000 0.215 57 A C 2.236 179.819 177.584 -0.002 0.000 1.152 57 A CA 1.403 53.439 52.037 -0.002 0.000 0.716 57 A CB -0.679 18.320 19.000 -0.003 0.000 0.794 57 A HN 2.188 nan 8.150 nan 0.000 0.465 58 G N -3.127 105.672 108.800 -0.002 0.000 2.192 58 G HA2 0.185 4.145 3.960 -0.000 0.000 0.193 58 G HA3 0.185 4.145 3.960 -0.000 0.000 0.193 58 G C 0.366 175.265 174.900 -0.002 0.000 0.999 58 G CA 0.589 45.687 45.100 -0.002 0.000 0.659 58 G HN 1.305 nan 8.290 nan 0.000 0.503 59 K N 0.172 120.570 120.400 -0.003 0.000 2.361 59 K HA 0.687 5.007 4.320 -0.000 0.000 0.283 59 K C 0.569 177.167 176.600 -0.003 0.000 1.078 59 K CA 1.319 57.604 56.287 -0.003 0.000 1.041 59 K CB -0.578 31.920 32.500 -0.004 0.000 0.932 59 K HN 1.940 nan 8.250 nan 0.000 0.462 60 Q N 1.218 121.017 119.800 -0.003 0.000 2.337 60 Q HA 0.503 4.843 4.340 -0.000 0.000 0.255 60 Q C 0.521 176.518 176.000 -0.004 0.000 1.205 60 Q CA 0.286 56.087 55.803 -0.003 0.000 0.902 60 Q CB -0.685 28.051 28.738 -0.003 0.000 1.433 60 Q HN 1.496 nan 8.270 nan 0.000 0.471 61 S N 2.063 117.760 115.700 -0.005 0.000 2.478 61 S HA 0.689 5.159 4.470 -0.000 0.000 0.312 61 S C 0.222 174.818 174.600 -0.006 0.000 1.094 61 S CA -0.797 57.400 58.200 -0.006 0.000 1.081 61 S CB 0.476 63.672 63.200 -0.006 0.000 1.007 61 S HN 1.387 nan 8.310 nan 0.000 0.475 62 L N 2.806 124.025 121.223 -0.007 0.000 2.325 62 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 62 L C -0.645 176.219 176.870 -0.010 0.000 1.089 62 L CA -0.657 54.178 54.840 -0.008 0.000 0.836 62 L CB 0.351 42.405 42.059 -0.007 0.000 1.184 62 L HN 0.598 nan 8.230 nan 0.000 0.444 63 L N 6.768 127.984 121.223 -0.011 0.000 2.318 63 L HA 0.514 4.854 4.340 -0.000 0.000 0.277 63 L C -0.463 176.397 176.870 -0.016 0.000 1.008 63 L CA -0.495 54.337 54.840 -0.013 0.000 0.846 63 L CB 1.601 43.653 42.059 -0.012 0.000 1.220 63 L HN 0.744 nan 8.230 nan 0.000 0.423 64 I N 4.610 125.169 120.570 -0.018 0.000 2.396 64 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 64 I C 1.020 177.121 176.117 -0.027 0.000 1.056 64 I CA -0.142 61.144 61.300 -0.023 0.000 1.365 64 I CB 1.311 39.297 38.000 -0.023 0.000 1.407 64 I HN 0.629 nan 8.210 nan 0.000 0.509 65 G N 5.502 114.283 108.800 -0.032 0.000 2.367 65 G HA2 0.581 4.541 3.960 -0.000 0.000 0.314 65 G HA3 0.581 4.541 3.960 -0.000 0.000 0.314 65 G C -0.877 173.996 174.900 -0.044 0.000 1.130 65 G CA -0.302 44.777 45.100 -0.035 0.000 0.864 65 G HN 0.378 nan 8.290 nan 0.000 0.486 66 V N 1.160 121.051 119.914 -0.039 0.000 2.524 66 V HA 0.635 4.755 4.120 -0.000 0.000 0.297 66 V C 0.169 176.245 176.094 -0.031 0.000 1.035 66 V CA -0.875 61.401 62.300 -0.040 0.000 0.867 66 V CB 1.373 33.179 31.823 -0.030 0.000 1.004 66 V HN 1.115 nan 8.190 nan 0.000 0.426 67 A N 3.362 126.160 122.820 -0.036 0.000 2.274 67 A HA 0.860 5.180 4.320 -0.000 0.000 0.309 67 A C -0.029 177.577 177.584 0.036 0.000 1.226 67 A CA -0.297 51.731 52.037 -0.015 0.000 0.853 67 A CB 1.317 20.289 19.000 -0.048 0.000 1.146 67 A HN 0.798 nan 8.150 nan 0.000 0.518 68 T N 1.067 115.664 114.554 0.072 0.000 2.883 68 T HA 0.580 4.930 4.350 -0.000 0.000 0.301 68 T C 0.181 174.982 174.700 0.168 0.000 1.158 68 T CA -0.289 61.875 62.100 0.107 0.000 1.007 68 T CB 1.115 70.006 68.868 0.038 0.000 1.186 68 T HN 0.676 nan 8.240 nan 0.000 0.499 69 S N 1.509 117.296 115.700 0.145 0.000 2.608 69 S HA 0.351 4.821 4.470 -0.000 0.000 0.261 69 S C 0.408 175.043 174.600 0.059 0.000 1.314 69 S CA -0.519 57.744 58.200 0.105 0.000 0.992 69 S CB 0.808 63.986 63.200 -0.037 0.000 0.935 69 S HN 0.857 nan 8.310 nan 0.000 0.564 70 S N -0.052 115.680 115.700 0.053 0.000 2.573 70 S HA -0.012 4.458 4.470 -0.000 0.000 0.297 70 S C 1.049 175.647 174.600 -0.004 0.000 1.280 70 S CA -0.351 57.868 58.200 0.031 0.000 1.061 70 S CB -0.376 62.845 63.200 0.035 0.000 0.812 70 S HN 0.551 nan 8.310 nan 0.000 0.500 71 L N 4.440 125.657 121.223 -0.010 0.000 2.465 71 L HA -0.001 4.339 4.340 -0.000 0.000 0.224 71 L C 2.507 179.353 176.870 -0.040 0.000 1.145 71 L CA 0.858 55.676 54.840 -0.037 0.000 0.834 71 L CB -0.607 41.432 42.059 -0.032 0.000 0.944 71 L HN 0.867 nan 8.230 nan 0.000 0.451 72 A N -0.123 122.687 122.820 -0.016 0.000 2.172 72 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 72 A C 1.058 178.638 177.584 -0.007 0.000 1.154 72 A CA 0.520 52.555 52.037 -0.005 0.000 0.701 72 A CB -0.362 18.645 19.000 0.013 0.000 0.789 72 A HN 0.292 nan 8.150 nan 0.000 0.465 73 L N -1.314 119.891 121.223 -0.030 0.000 2.312 73 L HA 0.290 4.630 4.340 -0.000 0.000 0.281 73 L C 1.490 178.307 176.870 -0.088 0.000 1.070 73 L CA -0.675 54.136 54.840 -0.048 0.000 0.805 73 L CB 0.785 42.793 42.059 -0.085 0.000 1.174 73 L HN 0.459 nan 8.230 nan 0.000 0.434 74 H N 3.091 122.060 119.070 -0.167 0.000 2.355 74 H HA -0.286 4.270 4.556 -0.000 0.000 0.293 74 H C 1.870 176.969 175.328 -0.382 0.000 1.060 74 H CA 2.554 58.465 56.048 -0.227 0.000 1.167 74 H CB 0.157 29.805 29.762 -0.191 0.000 1.376 74 H HN 0.789 nan 8.280 nan 0.000 0.549 75 A N 0.430 122.965 122.820 -0.475 0.000 1.892 75 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 75 A C -0.047 177.251 177.584 -0.477 0.000 1.188 75 A CA 2.063 53.657 52.037 -0.738 0.000 0.631 75 A CB -1.626 17.239 19.000 -0.224 0.000 0.822 75 A HN 0.504 nan 8.150 nan 0.000 0.447 76 P HA -0.219 nan 4.420 nan 0.000 0.213 76 P C 2.147 179.328 177.300 -0.198 0.000 1.170 76 P CA 2.406 65.405 63.100 -0.169 0.000 0.902 76 P CB -0.287 31.344 31.700 -0.115 0.000 0.789 77 S N -0.665 114.893 115.700 -0.236 0.000 2.359 77 S HA -0.299 4.171 4.470 -0.000 0.000 0.222 77 S C 2.076 176.519 174.600 -0.261 0.000 1.038 77 S CA 1.312 59.383 58.200 -0.215 0.000 1.051 77 S CB -1.637 61.438 63.200 -0.208 0.000 0.944 77 S HN 0.055 nan 8.310 nan 0.000 0.433 78 Q N 1.308 120.840 119.800 -0.448 0.000 2.096 78 Q HA -0.087 4.253 4.340 -0.000 0.000 0.208 78 Q C 2.401 178.278 176.000 -0.206 0.000 0.993 78 Q CA 1.845 57.396 55.803 -0.420 0.000 0.862 78 Q CB -0.790 27.450 28.738 -0.829 0.000 0.915 78 Q HN 0.718 nan 8.270 nan 0.000 0.416 79 I N -0.254 120.206 120.570 -0.183 0.000 2.163 79 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 79 I C 2.389 178.485 176.117 -0.034 0.000 1.081 79 I CA 0.720 62.003 61.300 -0.029 0.000 1.353 79 I CB -0.395 37.616 38.000 0.018 0.000 1.054 79 I HN -0.026 nan 8.210 nan 0.000 0.407 80 V N 1.154 121.032 119.914 -0.061 0.000 2.324 80 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 80 V C 2.697 178.766 176.094 -0.041 0.000 1.060 80 V CA 2.074 64.347 62.300 -0.044 0.000 1.042 80 V CB -1.064 30.729 31.823 -0.050 0.000 0.650 80 V HN 0.523 nan 8.190 nan 0.000 0.450 81 A N 0.157 122.942 122.820 -0.058 0.000 1.849 81 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 81 A C 2.469 180.039 177.584 -0.024 0.000 1.202 81 A CA 2.654 54.663 52.037 -0.047 0.000 0.629 81 A CB -1.204 17.756 19.000 -0.066 0.000 0.834 81 A HN 0.643 nan 8.150 nan 0.000 0.447 82 A N -0.541 122.272 122.820 -0.011 0.000 1.986 82 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 82 A C 2.133 179.720 177.584 0.005 0.000 1.171 82 A CA 1.653 53.696 52.037 0.010 0.000 0.640 82 A CB -0.671 18.354 19.000 0.042 0.000 0.811 82 A HN 0.552 nan 8.150 nan 0.000 0.451 83 I N -0.575 119.995 120.570 -0.001 0.000 2.072 83 I HA -0.294 3.876 4.170 -0.000 0.000 0.235 83 I C 2.515 178.626 176.117 -0.009 0.000 1.058 83 I CA 1.809 63.106 61.300 -0.005 0.000 1.320 83 I CB -0.429 37.565 38.000 -0.011 0.000 1.047 83 I HN 0.301 nan 8.210 nan 0.000 0.397 84 K N 0.438 120.830 120.400 -0.014 0.000 2.034 84 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 84 K C 2.273 178.866 176.600 -0.011 0.000 1.051 84 K CA 2.090 58.368 56.287 -0.014 0.000 0.931 84 K CB -0.516 31.974 32.500 -0.017 0.000 0.715 84 K HN 0.269 nan 8.250 nan 0.000 0.446 85 S N 1.195 116.890 115.700 -0.009 0.000 2.427 85 S HA -0.287 4.183 4.470 -0.000 0.000 0.231 85 S C 2.082 176.680 174.600 -0.004 0.000 1.045 85 S CA 2.226 60.422 58.200 -0.006 0.000 1.154 85 S CB -0.317 62.881 63.200 -0.003 0.000 1.093 85 S HN 0.293 nan 8.310 nan 0.000 0.422 86 R N 1.693 122.191 120.500 -0.002 0.000 2.139 86 R HA 0.038 4.378 4.340 -0.000 0.000 0.243 86 R C 2.185 178.482 176.300 -0.005 0.000 1.145 86 R CA 2.062 58.161 56.100 -0.002 0.000 0.976 86 R CB -1.354 28.946 30.300 -0.000 0.000 0.866 86 R HN 0.460 nan 8.270 nan 0.000 0.449 87 A N 0.775 123.591 122.820 -0.007 0.000 1.858 87 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 87 A C 1.872 179.451 177.584 -0.008 0.000 1.190 87 A CA 1.847 53.879 52.037 -0.009 0.000 0.617 87 A CB -0.810 18.184 19.000 -0.011 0.000 0.827 87 A HN 0.458 nan 8.150 nan 0.000 0.443 88 D N -0.850 119.545 120.400 -0.008 0.000 2.133 88 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 88 D C 2.001 178.297 176.300 -0.006 0.000 0.997 88 D CA 1.747 55.743 54.000 -0.007 0.000 0.840 88 D CB -0.430 40.366 40.800 -0.007 0.000 0.947 88 D HN 0.707 nan 8.370 nan 0.000 0.452 89 Q N -0.138 119.659 119.800 -0.005 0.000 2.291 89 Q HA -0.072 4.268 4.340 -0.000 0.000 0.206 89 Q C 1.594 177.592 176.000 -0.004 0.000 0.976 89 Q CA 0.647 56.447 55.803 -0.004 0.000 0.875 89 Q CB 0.093 28.829 28.738 -0.003 0.000 0.927 89 Q HN 0.304 nan 8.270 nan 0.000 0.450 90 L N -1.153 120.067 121.223 -0.005 0.000 2.728 90 L HA 0.305 4.645 4.340 -0.000 0.000 0.238 90 L C 0.900 177.767 176.870 -0.005 0.000 1.143 90 L CA 0.244 55.081 54.840 -0.005 0.000 0.937 90 L CB 0.542 42.597 42.059 -0.006 0.000 1.225 90 L HN 0.370 nan 8.230 nan 0.000 0.507 91 G N 1.052 109.849 108.800 -0.006 0.000 2.179 91 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 91 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 91 G C 0.261 175.157 174.900 -0.007 0.000 1.010 91 G CA 0.327 45.424 45.100 -0.006 0.000 0.736 91 G HN 0.499 nan 8.290 nan 0.000 0.513 92 A N -0.541 122.275 122.820 -0.008 0.000 2.312 92 A HA 0.873 5.193 4.320 -0.000 0.000 0.326 92 A C 0.510 178.088 177.584 -0.010 0.000 1.172 92 A CA 0.664 52.696 52.037 -0.009 0.000 0.821 92 A CB 1.430 20.424 19.000 -0.010 0.000 1.166 92 A HN 1.262 nan 8.150 nan 0.000 0.493 93 S N 0.273 115.967 115.700 -0.011 0.000 2.652 93 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 93 S C -0.622 173.970 174.600 -0.014 0.000 1.243 93 S CA -0.321 57.872 58.200 -0.012 0.000 0.999 93 S CB 0.676 63.869 63.200 -0.011 0.000 0.973 93 S HN 0.914 nan 8.310 nan 0.000 0.544 94 V N 3.207 123.112 119.914 -0.015 0.000 2.567 94 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 94 V C -0.558 175.525 176.094 -0.018 0.000 1.047 94 V CA -0.762 61.528 62.300 -0.017 0.000 0.880 94 V CB 1.497 33.309 31.823 -0.017 0.000 1.009 94 V HN 0.682 nan 8.190 nan 0.000 0.429 95 V N 6.985 126.888 119.914 -0.020 0.000 2.483 95 V HA 0.878 4.998 4.120 -0.000 0.000 0.295 95 V C -0.572 175.509 176.094 -0.022 0.000 1.035 95 V CA -0.252 62.036 62.300 -0.020 0.000 0.896 95 V CB 2.034 33.845 31.823 -0.021 0.000 0.986 95 V HN 1.014 nan 8.190 nan 0.000 0.447 96 V N 4.123 124.025 119.914 -0.020 0.000 2.588 96 V HA 0.791 4.911 4.120 -0.000 0.000 0.304 96 V C -0.475 175.609 176.094 -0.017 0.000 1.042 96 V CA -0.038 62.251 62.300 -0.019 0.000 0.877 96 V CB 1.884 33.696 31.823 -0.017 0.000 0.996 96 V HN 1.044 nan 8.190 nan 0.000 0.425 97 S N 6.637 122.327 115.700 -0.017 0.000 2.474 97 S HA 0.579 5.049 4.470 -0.000 0.000 0.321 97 S C -0.425 174.174 174.600 -0.002 0.000 1.080 97 S CA -0.682 57.509 58.200 -0.015 0.000 1.106 97 S CB 0.776 63.962 63.200 -0.024 0.000 0.984 97 S HN 0.992 nan 8.310 nan 0.000 0.464 98 M N 6.108 125.712 119.600 0.006 0.000 2.146 98 M HA 0.410 4.890 4.480 -0.000 0.000 0.357 98 M C -1.280 175.042 176.300 0.038 0.000 1.261 98 M CA -0.428 54.889 55.300 0.027 0.000 1.106 98 M CB 0.580 33.193 32.600 0.022 0.000 1.612 98 M HN 0.379 nan 8.290 nan 0.000 0.470 99 V N 6.365 126.325 119.914 0.077 0.000 2.364 99 V HA 0.195 4.315 4.120 -0.000 0.000 0.272 99 V C 0.347 176.540 176.094 0.165 0.000 1.036 99 V CA -0.167 62.186 62.300 0.089 0.000 0.880 99 V CB 0.975 32.822 31.823 0.041 0.000 0.991 99 V HN 0.970 nan 8.190 nan 0.000 0.460 100 E N 3.110 123.377 120.200 0.112 0.000 2.175 100 E HA 0.163 4.513 4.350 -0.000 0.000 0.195 100 E C 0.490 177.165 176.600 0.125 0.000 0.934 100 E CA -0.160 56.307 56.400 0.112 0.000 0.870 100 E CB 0.368 30.110 29.700 0.068 0.000 0.838 100 E HN 0.575 nan 8.360 nan 0.000 0.474 101 R N 1.532 122.092 120.500 0.100 0.000 2.640 101 R HA 0.118 4.458 4.340 -0.000 0.000 0.270 101 R C 0.114 176.506 176.300 0.153 0.000 1.024 101 R CA -0.013 56.144 56.100 0.095 0.000 1.085 101 R CB 0.655 30.992 30.300 0.061 0.000 0.963 101 R HN -0.058 nan 8.270 nan 0.000 0.426 102 S N 0.847 116.632 115.700 0.141 0.000 2.537 102 S HA 0.605 5.075 4.470 -0.000 0.000 0.275 102 S C -0.023 174.676 174.600 0.164 0.000 1.272 102 S CA 0.411 58.723 58.200 0.186 0.000 1.050 102 S CB 0.899 64.170 63.200 0.117 0.000 0.961 102 S HN 0.823 nan 8.310 nan 0.000 0.496 103 G N 2.293 111.227 108.800 0.224 0.000 2.317 103 G HA2 0.031 3.991 3.960 -0.000 0.000 0.445 103 G HA3 0.031 3.991 3.960 -0.000 0.000 0.445 103 G C 0.033 174.991 174.900 0.097 0.000 1.486 103 G CA -0.310 44.871 45.100 0.135 0.000 0.991 103 G HN 0.789 nan 8.290 nan 0.000 0.660 104 V N 0.610 120.563 119.914 0.066 0.000 2.453 104 V HA -0.040 4.080 4.120 -0.000 0.000 0.247 104 V C 2.614 178.691 176.094 -0.028 0.000 1.048 104 V CA 2.362 64.676 62.300 0.022 0.000 1.049 104 V CB -0.379 31.468 31.823 0.040 0.000 0.672 104 V HN 0.717 nan 8.190 nan 0.000 0.457 105 E N 0.992 121.186 120.200 -0.009 0.000 2.058 105 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 105 E C 2.422 179.000 176.600 -0.036 0.000 0.997 105 E CA 1.711 58.102 56.400 -0.014 0.000 0.801 105 E CB -0.615 29.087 29.700 0.003 0.000 0.746 105 E HN 0.561 nan 8.360 nan 0.000 0.450 106 A N 0.833 123.625 122.820 -0.047 0.000 1.908 106 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 106 A C 2.564 180.052 177.584 -0.160 0.000 1.181 106 A CA 1.642 53.636 52.037 -0.071 0.000 0.627 106 A CB -1.114 17.861 19.000 -0.041 0.000 0.818 106 A HN 0.438 nan 8.150 nan 0.000 0.445 107 C N -0.612 118.512 119.300 -0.294 0.000 2.432 107 C HA 0.030 4.490 4.460 -0.000 0.000 0.282 107 C C 2.592 177.476 174.990 -0.177 0.000 1.388 107 C CA 1.239 60.010 59.018 -0.411 0.000 1.777 107 C CB -1.243 26.117 27.740 -0.633 0.000 1.882 107 C HN 0.590 nan 8.230 nan 0.000 0.520 108 K N -0.240 120.102 120.400 -0.098 0.000 2.044 108 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 108 K C 2.082 178.684 176.600 0.003 0.000 1.049 108 K CA 1.785 58.050 56.287 -0.037 0.000 0.945 108 K CB -0.462 32.021 32.500 -0.027 0.000 0.724 108 K HN 0.430 nan 8.250 nan 0.000 0.440 109 T N 1.568 116.126 114.554 0.007 0.000 2.624 109 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 109 T C 1.969 176.694 174.700 0.042 0.000 1.041 109 T CA 1.760 63.894 62.100 0.056 0.000 1.159 109 T CB -0.390 68.490 68.868 0.019 0.000 0.863 109 T HN 0.352 nan 8.240 nan 0.000 0.434 110 A N 0.897 123.705 122.820 -0.021 0.000 1.865 110 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 110 A C 2.614 180.190 177.584 -0.013 0.000 1.191 110 A CA 1.855 53.871 52.037 -0.035 0.000 0.623 110 A CB -1.122 17.829 19.000 -0.081 0.000 0.826 110 A HN 0.380 nan 8.150 nan 0.000 0.444 111 V N -0.353 119.555 119.914 -0.010 0.000 2.490 111 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 111 V C 2.358 178.494 176.094 0.070 0.000 1.061 111 V CA 2.207 64.510 62.300 0.006 0.000 1.064 111 V CB -1.164 30.657 31.823 -0.005 0.000 0.670 111 V HN 0.820 nan 8.190 nan 0.000 0.461 112 H N 0.642 119.692 119.070 -0.034 0.000 2.293 112 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 112 H C 2.358 177.672 175.328 -0.023 0.000 1.082 112 H CA 1.698 57.732 56.048 -0.024 0.000 1.308 112 H CB 0.263 30.012 29.762 -0.022 0.000 1.375 112 H HN 0.399 nan 8.280 nan 0.000 0.495 113 N N 0.682 119.357 118.700 -0.041 0.000 2.166 113 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 113 N C 2.014 177.493 175.510 -0.051 0.000 1.019 113 N CA 0.571 53.551 53.050 -0.116 0.000 0.856 113 N CB -0.317 38.112 38.487 -0.096 0.000 0.993 113 N HN 0.266 nan 8.380 nan 0.000 0.426 114 L N 0.620 121.831 121.223 -0.020 0.000 2.083 114 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 114 L C 2.000 178.867 176.870 -0.006 0.000 1.083 114 L CA 0.906 55.736 54.840 -0.018 0.000 0.752 114 L CB -0.673 41.373 42.059 -0.021 0.000 0.899 114 L HN 0.081 nan 8.230 nan 0.000 0.433 115 L N -0.904 120.331 121.223 0.020 0.000 2.027 115 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 115 L C 2.616 179.501 176.870 0.025 0.000 1.074 115 L CA 1.891 56.751 54.840 0.034 0.000 0.745 115 L CB -1.388 40.718 42.059 0.078 0.000 0.898 115 L HN 0.243 nan 8.230 nan 0.000 0.433 116 A N -1.158 121.670 122.820 0.013 0.000 1.948 116 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 116 A C 1.991 179.564 177.584 -0.019 0.000 1.177 116 A CA 1.595 53.623 52.037 -0.015 0.000 0.636 116 A CB -0.582 18.367 19.000 -0.085 0.000 0.815 116 A HN 0.608 nan 8.150 nan 0.000 0.449 117 Q N -0.875 118.912 119.800 -0.022 0.000 2.387 117 Q HA 0.059 4.399 4.340 -0.000 0.000 0.211 117 Q C -0.405 175.587 176.000 -0.012 0.000 0.952 117 Q CA -0.365 55.426 55.803 -0.020 0.000 0.957 117 Q CB 0.119 28.842 28.738 -0.024 0.000 1.002 117 Q HN 0.360 nan 8.270 nan 0.000 0.502 118 R N 0.135 120.631 120.500 -0.006 0.000 3.158 118 R HA -0.155 4.185 4.340 -0.000 0.000 0.244 118 R C -0.209 176.087 176.300 -0.006 0.000 0.900 118 R CA 0.632 56.731 56.100 -0.002 0.000 0.618 118 R CB -2.760 27.538 30.300 -0.002 0.000 1.061 118 R HN 0.284 nan 8.270 nan 0.000 0.471 119 V N -1.417 118.492 119.914 -0.008 0.000 2.924 119 V HA 0.234 4.354 4.120 -0.000 0.000 0.305 119 V C 1.653 177.741 176.094 -0.010 0.000 1.073 119 V CA 0.330 62.623 62.300 -0.012 0.000 1.098 119 V CB 1.810 33.622 31.823 -0.018 0.000 1.000 119 V HN 0.415 nan 8.190 nan 0.000 0.484 120 S N 0.867 116.560 115.700 -0.012 0.000 2.575 120 S HA 0.512 4.982 4.470 -0.000 0.000 0.215 120 S C 0.727 175.320 174.600 -0.012 0.000 0.966 120 S CA 0.220 58.414 58.200 -0.009 0.000 0.911 120 S CB -0.391 62.804 63.200 -0.008 0.000 0.780 120 S HN 1.980 nan 8.310 nan 0.000 0.514 121 G N 0.248 109.037 108.800 -0.019 0.000 2.556 121 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 121 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 121 G C -1.812 173.062 174.900 -0.043 0.000 1.516 121 G CA -0.953 44.132 45.100 -0.026 0.000 0.824 121 G HN 0.227 nan 8.290 nan 0.000 0.535 122 L N 0.872 122.056 121.223 -0.065 0.000 2.342 122 L HA 0.665 5.005 4.340 -0.000 0.000 0.271 122 L C -0.390 176.395 176.870 -0.142 0.000 1.008 122 L CA -1.088 53.693 54.840 -0.098 0.000 0.818 122 L CB 2.276 44.265 42.059 -0.116 0.000 1.296 122 L HN 0.355 nan 8.230 nan 0.000 0.427 123 I N 3.897 124.383 120.570 -0.140 0.000 2.439 123 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 123 I C -0.630 175.381 176.117 -0.178 0.000 1.021 123 I CA -0.506 60.702 61.300 -0.154 0.000 1.091 123 I CB 2.131 40.082 38.000 -0.082 0.000 1.242 123 I HN 0.329 nan 8.210 nan 0.000 0.439 124 I N 5.506 125.898 120.570 -0.298 0.000 2.337 124 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 124 I C 0.196 176.288 176.117 -0.042 0.000 1.041 124 I CA -0.055 61.111 61.300 -0.223 0.000 1.199 124 I CB 0.794 38.521 38.000 -0.456 0.000 1.370 124 I HN 0.653 nan 8.210 nan 0.000 0.470 125 N N 6.785 125.510 118.700 0.042 0.000 3.228 125 N HA 0.194 4.934 4.740 -0.000 0.000 0.289 125 N C -1.440 174.167 175.510 0.162 0.000 1.419 125 N CA -0.294 52.809 53.050 0.088 0.000 1.088 125 N CB 0.514 39.032 38.487 0.051 0.000 1.357 125 N HN 0.505 nan 8.380 nan 0.000 0.504 126 Y N 1.822 122.160 120.300 0.063 0.000 2.470 126 Y HA 0.414 4.964 4.550 -0.000 0.000 0.341 126 Y C -2.557 173.411 175.900 0.114 0.000 1.021 126 Y CA -1.997 56.149 58.100 0.077 0.000 1.025 126 Y CB 2.014 40.513 38.460 0.064 0.000 1.266 126 Y HN 0.260 nan 8.280 nan 0.000 0.448 127 P HA 0.110 nan 4.420 nan 0.000 0.265 127 P C -1.289 176.110 177.300 0.164 0.000 1.222 127 P CA 0.276 63.361 63.100 -0.025 0.000 0.767 127 P CB 0.895 32.510 31.700 -0.141 0.000 0.801 128 L N 4.277 125.614 121.223 0.190 0.000 2.385 128 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 128 L C 0.189 177.108 176.870 0.081 0.000 0.990 128 L CA -0.477 54.474 54.840 0.185 0.000 0.821 128 L CB 1.551 43.751 42.059 0.234 0.000 1.279 128 L HN 0.216 nan 8.230 nan 0.000 0.412 129 D N 1.248 121.684 120.400 0.061 0.000 2.339 129 D HA 0.116 4.756 4.640 -0.000 0.000 0.245 129 D C 0.678 176.971 176.300 -0.012 0.000 1.115 129 D CA -0.179 53.832 54.000 0.019 0.000 0.917 129 D CB 1.008 41.821 40.800 0.021 0.000 1.192 129 D HN 0.475 nan 8.370 nan 0.000 0.428 130 D N 0.691 121.072 120.400 -0.032 0.000 2.230 130 D HA -0.236 4.404 4.640 -0.000 0.000 0.189 130 D C 1.798 178.058 176.300 -0.066 0.000 1.006 130 D CA 1.711 55.675 54.000 -0.060 0.000 0.853 130 D CB 0.025 40.797 40.800 -0.046 0.000 0.959 130 D HN 0.494 nan 8.370 nan 0.000 0.449 131 Q N -0.155 119.622 119.800 -0.037 0.000 2.084 131 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 131 Q C 1.775 177.761 176.000 -0.025 0.000 0.978 131 Q CA 1.106 56.890 55.803 -0.031 0.000 0.844 131 Q CB -0.038 28.690 28.738 -0.017 0.000 0.898 131 Q HN 0.341 nan 8.270 nan 0.000 0.426 132 D N 0.708 121.104 120.400 -0.007 0.000 2.104 132 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 132 D C 1.816 178.124 176.300 0.014 0.000 0.994 132 D CA 1.467 55.477 54.000 0.018 0.000 0.830 132 D CB -0.215 40.613 40.800 0.047 0.000 0.959 132 D HN 0.261 nan 8.370 nan 0.000 0.452 133 A N 0.783 123.579 122.820 -0.040 0.000 1.908 133 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 133 A C 2.405 179.874 177.584 -0.192 0.000 1.181 133 A CA 0.965 52.904 52.037 -0.163 0.000 0.627 133 A CB -0.718 18.055 19.000 -0.379 0.000 0.818 133 A HN 0.224 nan 8.150 nan 0.000 0.445 134 I N -0.454 120.032 120.570 -0.140 0.000 2.394 134 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 134 I C 2.910 179.017 176.117 -0.016 0.000 1.136 134 I CA 0.891 62.137 61.300 -0.089 0.000 1.425 134 I CB -0.331 37.628 38.000 -0.068 0.000 1.079 134 I HN 0.380 nan 8.210 nan 0.000 0.425 135 A N 0.547 123.367 122.820 -0.000 0.000 1.873 135 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 135 A C 2.441 180.055 177.584 0.049 0.000 1.186 135 A CA 1.452 53.500 52.037 0.018 0.000 0.616 135 A CB -0.896 18.112 19.000 0.013 0.000 0.823 135 A HN 0.198 nan 8.150 nan 0.000 0.442 136 V N 0.498 120.466 119.914 0.090 0.000 2.255 136 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 136 V C 2.658 178.864 176.094 0.187 0.000 1.051 136 V CA 2.614 65.001 62.300 0.144 0.000 1.018 136 V CB -0.843 31.128 31.823 0.247 0.000 0.641 136 V HN 0.815 nan 8.190 nan 0.000 0.445 137 E N 1.186 121.549 120.200 0.271 0.000 2.114 137 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 137 E C 1.991 178.665 176.600 0.124 0.000 1.008 137 E CA 2.308 58.864 56.400 0.260 0.000 0.810 137 E CB -0.597 29.198 29.700 0.158 0.000 0.739 137 E HN 0.527 nan 8.360 nan 0.000 0.456 138 A N 0.829 123.693 122.820 0.074 0.000 1.873 138 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 138 A C 2.516 180.118 177.584 0.031 0.000 1.186 138 A CA 2.168 54.229 52.037 0.040 0.000 0.616 138 A CB -1.167 17.846 19.000 0.021 0.000 0.823 138 A HN 0.478 nan 8.150 nan 0.000 0.442 139 A N -1.088 121.749 122.820 0.028 0.000 2.076 139 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 139 A C 1.338 178.930 177.584 0.013 0.000 1.160 139 A CA 1.134 53.175 52.037 0.007 0.000 0.653 139 A CB -1.284 17.713 19.000 -0.005 0.000 0.801 139 A HN 0.552 nan 8.150 nan 0.000 0.455 140 C N 2.435 121.754 119.300 0.032 0.000 2.773 140 C HA 0.218 4.678 4.460 -0.000 0.000 0.442 140 C C 0.856 175.859 174.990 0.021 0.000 1.028 140 C CA -0.422 58.612 59.018 0.026 0.000 1.164 140 C CB -2.437 25.322 27.740 0.033 0.000 1.593 140 C HN 0.458 nan 8.230 nan 0.000 0.557 141 T N 4.560 119.122 114.554 0.014 0.000 2.669 141 T HA -0.066 4.284 4.350 -0.000 0.000 0.245 141 T C 1.419 176.126 174.700 0.012 0.000 1.053 141 T CA 0.969 63.076 62.100 0.011 0.000 1.387 141 T CB -0.425 68.448 68.868 0.008 0.000 1.045 141 T HN 0.898 nan 8.240 nan 0.000 0.531 142 N N 0.144 118.852 118.700 0.013 0.000 2.811 142 N HA -0.224 4.516 4.740 -0.000 0.000 0.211 142 N C 0.288 175.806 175.510 0.012 0.000 0.990 142 N CA 1.739 54.796 53.050 0.012 0.000 1.362 142 N CB -1.334 37.158 38.487 0.009 0.000 0.940 142 N HN 0.610 nan 8.380 nan 0.000 0.572 143 V N 1.028 120.949 119.914 0.011 0.000 2.649 143 V HA 0.600 4.720 4.120 -0.000 0.000 0.292 143 V C -1.814 174.286 176.094 0.010 0.000 1.055 143 V CA -1.230 61.074 62.300 0.007 0.000 1.023 143 V CB 0.863 32.686 31.823 0.000 0.000 0.992 143 V HN 0.132 nan 8.190 nan 0.000 0.480 144 P HA 0.431 nan 4.420 nan 0.000 0.271 144 P C -0.562 176.734 177.300 -0.007 0.000 1.216 144 P CA 0.099 63.206 63.100 0.012 0.000 0.776 144 P CB 1.307 33.012 31.700 0.008 0.000 0.881 145 A N 3.135 125.960 122.820 0.008 0.000 2.393 145 A HA 0.630 4.950 4.320 -0.000 0.000 0.306 145 A C -1.446 176.108 177.584 -0.050 0.000 1.050 145 A CA -0.677 51.314 52.037 -0.076 0.000 0.724 145 A CB 1.207 20.151 19.000 -0.093 0.000 1.248 145 A HN 0.504 nan 8.150 nan 0.000 0.424 146 L N 1.974 123.093 121.223 -0.174 0.000 2.362 146 L HA 0.834 5.174 4.340 -0.000 0.000 0.275 146 L C -1.598 175.140 176.870 -0.220 0.000 0.998 146 L CA -0.506 54.299 54.840 -0.057 0.000 0.820 146 L CB 1.049 43.088 42.059 -0.032 0.000 1.270 146 L HN 0.568 nan 8.230 nan 0.000 0.415 147 F N 4.931 124.893 119.950 0.021 0.000 2.422 147 F HA 0.473 5.000 4.527 -0.000 0.000 0.333 147 F C 0.802 176.620 175.800 0.031 0.000 1.095 147 F CA -0.502 57.519 58.000 0.034 0.000 1.038 147 F CB 1.398 40.421 39.000 0.039 0.000 1.156 147 F HN 0.330 nan 8.300 nan 0.000 0.483 148 L N 0.565 121.897 121.223 0.182 0.000 2.781 148 L HA 0.244 4.584 4.340 -0.000 0.000 0.245 148 L C -0.160 176.797 176.870 0.145 0.000 1.118 148 L CA 0.362 55.278 54.840 0.126 0.000 0.918 148 L CB 0.398 42.504 42.059 0.080 0.000 1.246 148 L HN 0.490 nan 8.230 nan 0.000 0.526 149 D N 1.375 121.883 120.400 0.181 0.000 2.613 149 D HA 0.366 5.006 4.640 -0.000 0.000 0.312 149 D C -0.593 175.798 176.300 0.152 0.000 1.202 149 D CA 0.104 54.192 54.000 0.148 0.000 0.825 149 D CB 0.651 41.520 40.800 0.114 0.000 1.113 149 D HN -0.026 nan 8.370 nan 0.000 0.502 150 V N -1.641 118.351 119.914 0.130 0.000 3.156 150 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 150 V C 0.043 176.164 176.094 0.046 0.000 1.234 150 V CA -0.968 61.374 62.300 0.071 0.000 1.065 150 V CB 1.379 33.214 31.823 0.020 0.000 1.088 150 V HN 0.095 nan 8.190 nan 0.000 0.451 151 S N 0.130 115.837 115.700 0.011 0.000 2.632 151 S HA 0.274 4.744 4.470 -0.000 0.000 0.271 151 S C 0.832 175.459 174.600 0.044 0.000 1.260 151 S CA 0.283 58.492 58.200 0.016 0.000 1.010 151 S CB 1.103 64.296 63.200 -0.012 0.000 0.965 151 S HN 1.080 nan 8.310 nan 0.000 0.534 152 D N 2.084 122.543 120.400 0.099 0.000 2.309 152 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 152 D C 1.247 177.576 176.300 0.049 0.000 0.968 152 D CA 1.084 55.139 54.000 0.093 0.000 0.882 152 D CB -0.299 40.585 40.800 0.141 0.000 0.918 152 D HN 0.695 nan 8.370 nan 0.000 0.503 153 Q N -0.162 119.660 119.800 0.035 0.000 2.424 153 Q HA 0.077 4.417 4.340 -0.000 0.000 0.204 153 Q C 0.081 176.074 176.000 -0.013 0.000 0.933 153 Q CA 0.287 56.098 55.803 0.013 0.000 0.929 153 Q CB 0.386 29.131 28.738 0.013 0.000 1.037 153 Q HN 0.153 nan 8.270 nan 0.000 0.511 154 T N 3.830 118.366 114.554 -0.030 0.000 2.888 154 T HA 0.068 4.418 4.350 -0.000 0.000 0.301 154 T C -2.140 172.518 174.700 -0.070 0.000 1.001 154 T CA -0.937 61.121 62.100 -0.071 0.000 1.147 154 T CB 0.767 69.560 68.868 -0.124 0.000 0.931 154 T HN 0.084 nan 8.240 nan 0.000 0.541 155 P HA 0.224 nan 4.420 nan 0.000 0.232 155 P C -0.452 176.807 177.300 -0.067 0.000 1.738 155 P CA 0.038 63.106 63.100 -0.052 0.000 0.948 155 P CB -0.797 30.878 31.700 -0.041 0.000 1.943 156 I N -2.790 117.733 120.570 -0.078 0.000 3.354 156 I HA 0.494 4.664 4.170 -0.000 0.000 0.316 156 I C -0.576 175.559 176.117 0.029 0.000 1.182 156 I CA -1.609 59.656 61.300 -0.059 0.000 0.942 156 I CB 1.375 39.227 38.000 -0.247 0.000 1.299 156 I HN -0.282 nan 8.210 nan 0.000 0.473 157 N N 2.244 121.019 118.700 0.125 0.000 2.520 157 N HA 0.471 5.211 4.740 -0.000 0.000 0.273 157 N C -0.828 174.804 175.510 0.204 0.000 1.155 157 N CA 0.039 53.171 53.050 0.136 0.000 0.967 157 N CB 1.317 39.883 38.487 0.131 0.000 1.092 157 N HN 0.801 nan 8.380 nan 0.000 0.457 158 S N 0.721 116.497 115.700 0.126 0.000 2.565 158 S HA 0.589 5.059 4.470 -0.000 0.000 0.274 158 S C -1.030 173.607 174.600 0.061 0.000 1.144 158 S CA -0.956 57.325 58.200 0.135 0.000 0.849 158 S CB 0.910 64.192 63.200 0.135 0.000 1.103 158 S HN 0.373 nan 8.310 nan 0.000 0.455 159 I N 2.669 123.264 120.570 0.041 0.000 2.499 159 I HA 0.668 4.838 4.170 -0.000 0.000 0.288 159 I C -0.770 175.320 176.117 -0.046 0.000 1.048 159 I CA -0.923 60.359 61.300 -0.030 0.000 1.062 159 I CB 1.769 39.727 38.000 -0.070 0.000 1.238 159 I HN 0.909 nan 8.210 nan 0.000 0.426 160 I N 1.051 121.574 120.570 -0.080 0.000 2.918 160 I HA 0.530 4.700 4.170 -0.000 0.000 0.301 160 I C -1.375 174.685 176.117 -0.095 0.000 1.312 160 I CA -0.788 60.487 61.300 -0.042 0.000 1.007 160 I CB 2.216 40.274 38.000 0.098 0.000 1.281 160 I HN 0.212 nan 8.210 nan 0.000 0.440 161 F N 1.977 121.962 119.950 0.059 0.000 2.459 161 F HA 0.225 4.752 4.527 -0.000 0.000 0.346 161 F C 1.487 177.316 175.800 0.047 0.000 1.128 161 F CA 0.173 58.192 58.000 0.033 0.000 1.268 161 F CB 1.187 40.203 39.000 0.026 0.000 1.161 161 F HN 0.588 nan 8.300 nan 0.000 0.583 162 S N 2.198 118.001 115.700 0.171 0.000 2.686 162 S HA -0.001 4.469 4.470 -0.000 0.000 0.324 162 S C 1.126 175.721 174.600 -0.008 0.000 1.172 162 S CA -0.613 57.580 58.200 -0.011 0.000 1.127 162 S CB -0.841 62.335 63.200 -0.040 0.000 1.338 162 S HN 0.682 nan 8.310 nan 0.000 0.547 163 H N 2.392 121.536 119.070 0.123 0.000 2.456 163 H HA 0.027 4.583 4.556 0.000 0.000 0.296 163 H C 1.714 177.079 175.328 0.063 0.000 1.079 163 H CA 1.577 57.678 56.048 0.087 0.000 1.322 163 H CB -0.207 29.556 29.762 0.002 0.000 1.388 163 H HN 0.611 nan 8.280 nan 0.000 0.538 164 E N 0.719 120.715 120.200 -0.340 0.000 2.051 164 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 164 E C 1.636 178.186 176.600 -0.083 0.000 0.991 164 E CA 1.537 57.897 56.400 -0.067 0.000 0.799 164 E CB -0.114 29.531 29.700 -0.092 0.000 0.748 164 E HN 0.539 nan 8.360 nan 0.000 0.449 165 D N -0.905 119.445 120.400 -0.084 0.000 2.144 165 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 165 D C 1.816 178.078 176.300 -0.064 0.000 0.978 165 D CA 1.234 55.184 54.000 -0.085 0.000 0.833 165 D CB -0.332 40.440 40.800 -0.047 0.000 0.961 165 D HN 0.345 nan 8.370 nan 0.000 0.470 166 G N 0.853 109.670 108.800 0.027 0.000 2.404 166 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 166 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 166 G C 1.761 176.773 174.900 0.186 0.000 1.174 166 G CA 1.864 47.026 45.100 0.104 0.000 0.780 166 G HN 0.364 nan 8.290 nan 0.000 0.537 167 T N -1.088 113.562 114.554 0.161 0.000 2.867 167 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 167 T C 2.210 176.956 174.700 0.077 0.000 1.057 167 T CA 1.193 63.417 62.100 0.207 0.000 1.136 167 T CB -0.126 68.792 68.868 0.082 0.000 0.874 167 T HN 0.289 nan 8.240 nan 0.000 0.466 168 R N 0.175 120.492 120.500 -0.305 0.000 2.062 168 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 168 R C 2.319 178.528 176.300 -0.151 0.000 1.136 168 R CA 1.052 56.812 56.100 -0.567 0.000 0.948 168 R CB -0.545 29.207 30.300 -0.913 0.000 0.845 168 R HN 0.265 nan 8.270 nan 0.000 0.430 169 L N 0.420 121.587 121.223 -0.093 0.000 2.051 169 L HA -0.149 4.191 4.340 -0.000 0.000 0.214 169 L C 2.344 179.246 176.870 0.053 0.000 1.076 169 L CA 2.319 57.146 54.840 -0.022 0.000 0.758 169 L CB -1.316 40.714 42.059 -0.048 0.000 0.890 169 L HN 0.439 nan 8.230 nan 0.000 0.433 170 G N -1.952 106.911 108.800 0.106 0.000 2.394 170 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 170 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 170 G C 1.644 176.637 174.900 0.156 0.000 1.176 170 G CA 0.849 46.048 45.100 0.166 0.000 0.786 170 G HN 0.283 nan 8.290 nan 0.000 0.533 171 V N 0.806 120.811 119.914 0.152 0.000 2.307 171 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 171 V C 2.620 178.783 176.094 0.115 0.000 1.045 171 V CA 2.096 64.472 62.300 0.127 0.000 1.024 171 V CB -0.526 31.411 31.823 0.191 0.000 0.651 171 V HN 0.437 nan 8.190 nan 0.000 0.449 172 E N -0.791 119.473 120.200 0.106 0.000 2.204 172 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 172 E C 2.094 178.763 176.600 0.116 0.000 0.990 172 E CA 1.269 57.729 56.400 0.099 0.000 0.821 172 E CB -0.155 29.590 29.700 0.076 0.000 0.750 172 E HN 0.746 nan 8.360 nan 0.000 0.477 173 H N 0.754 119.847 119.070 0.039 0.000 2.333 173 H HA -0.011 4.545 4.556 -0.000 0.000 0.302 173 H C 1.944 177.314 175.328 0.069 0.000 1.075 173 H CA 1.343 57.415 56.048 0.040 0.000 1.348 173 H CB -0.148 29.631 29.762 0.028 0.000 1.393 173 H HN 0.033 nan 8.280 nan 0.000 0.509 174 L N -0.548 120.696 121.223 0.035 0.000 2.046 174 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 174 L C 2.512 179.438 176.870 0.093 0.000 1.077 174 L CA 1.087 55.949 54.840 0.037 0.000 0.747 174 L CB -0.385 41.680 42.059 0.011 0.000 0.896 174 L HN 0.217 nan 8.230 nan 0.000 0.432 175 V N -0.038 119.910 119.914 0.057 0.000 2.358 175 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 175 V C 2.721 178.814 176.094 -0.002 0.000 1.047 175 V CA 1.703 64.029 62.300 0.042 0.000 1.035 175 V CB -0.768 31.087 31.823 0.054 0.000 0.658 175 V HN 0.478 nan 8.190 nan 0.000 0.452 176 A N -0.489 122.323 122.820 -0.014 0.000 2.024 176 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 176 A C 1.978 179.513 177.584 -0.080 0.000 1.164 176 A CA 1.513 53.530 52.037 -0.034 0.000 0.643 176 A CB -0.440 18.550 19.000 -0.017 0.000 0.806 176 A HN 0.423 nan 8.150 nan 0.000 0.451 177 L N -1.355 119.797 121.223 -0.118 0.000 2.554 177 L HA 0.199 4.539 4.340 -0.000 0.000 0.226 177 L C 1.743 178.463 176.870 -0.250 0.000 1.137 177 L CA 1.175 55.919 54.840 -0.161 0.000 0.863 177 L CB -0.800 41.194 42.059 -0.108 0.000 0.985 177 L HN 0.684 nan 8.230 nan 0.000 0.451 178 G N -1.592 107.102 108.800 -0.177 0.000 2.132 178 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.234 178 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.234 178 G C 0.374 175.138 174.900 -0.227 0.000 0.989 178 G CA -0.183 44.806 45.100 -0.185 0.000 0.676 178 G HN 0.408 nan 8.290 nan 0.000 0.522 179 H N 0.053 119.095 119.070 -0.046 0.000 2.652 179 H HA 0.397 4.953 4.556 -0.000 0.000 0.349 179 H C 1.180 176.492 175.328 -0.027 0.000 1.099 179 H CA 0.757 56.782 56.048 -0.040 0.000 1.417 179 H CB 1.172 30.904 29.762 -0.050 0.000 1.457 179 H HN 0.509 nan 8.280 nan 0.000 0.568 180 Q N 0.601 120.458 119.800 0.094 0.000 2.360 180 Q HA 0.055 4.395 4.340 -0.000 0.000 0.261 180 Q C -0.074 175.949 176.000 0.039 0.000 0.802 180 Q CA -0.038 55.795 55.803 0.049 0.000 0.983 180 Q CB 1.135 29.887 28.738 0.023 0.000 1.211 180 Q HN 0.489 nan 8.270 nan 0.000 0.523 181 Q N 1.524 121.351 119.800 0.046 0.000 2.835 181 Q HA 0.320 4.660 4.340 -0.000 0.000 0.235 181 Q C -0.580 175.417 176.000 -0.005 0.000 1.313 181 Q CA 0.385 56.200 55.803 0.019 0.000 1.053 181 Q CB 0.206 28.956 28.738 0.021 0.000 1.443 181 Q HN 0.337 nan 8.270 nan 0.000 0.576 182 I N 0.580 121.134 120.570 -0.027 0.000 2.460 182 I HA 0.583 4.753 4.170 -0.000 0.000 0.298 182 I C 0.052 176.110 176.117 -0.099 0.000 0.989 182 I CA -0.903 60.347 61.300 -0.083 0.000 1.173 182 I CB 1.803 39.742 38.000 -0.101 0.000 1.338 182 I HN 0.283 nan 8.210 nan 0.000 0.456 183 A N 6.676 129.412 122.820 -0.140 0.000 2.354 183 A HA 0.926 5.246 4.320 -0.000 0.000 0.321 183 A C -0.986 176.462 177.584 -0.226 0.000 1.125 183 A CA -0.597 51.358 52.037 -0.138 0.000 0.799 183 A CB 1.282 20.218 19.000 -0.108 0.000 1.293 183 A HN 0.654 nan 8.150 nan 0.000 0.452 184 L N 1.035 122.135 121.223 -0.204 0.000 2.385 184 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 184 L C -1.314 175.463 176.870 -0.154 0.000 0.990 184 L CA -0.774 53.885 54.840 -0.302 0.000 0.821 184 L CB 1.930 43.831 42.059 -0.263 0.000 1.279 184 L HN 0.571 nan 8.230 nan 0.000 0.412 185 L N 3.382 124.520 121.223 -0.142 0.000 2.366 185 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 185 L C -0.123 176.822 176.870 0.124 0.000 1.010 185 L CA -0.229 54.602 54.840 -0.015 0.000 0.879 185 L CB 1.025 43.071 42.059 -0.022 0.000 1.228 185 L HN 0.668 nan 8.230 nan 0.000 0.439 186 A N 3.036 125.932 122.820 0.127 0.000 2.282 186 A HA 0.830 5.150 4.320 -0.000 0.000 0.319 186 A C 0.612 178.103 177.584 -0.154 0.000 1.121 186 A CA -0.022 52.083 52.037 0.113 0.000 0.836 186 A CB 0.550 19.608 19.000 0.097 0.000 1.146 186 A HN 0.817 nan 8.150 nan 0.000 0.494 187 G N 0.161 108.729 108.800 -0.386 0.000 2.683 187 G HA2 0.455 4.415 3.960 -0.000 0.000 0.260 187 G HA3 0.455 4.415 3.960 -0.000 0.000 0.260 187 G C -2.365 172.131 174.900 -0.674 0.000 1.238 187 G CA -0.984 43.547 45.100 -0.949 0.000 0.934 187 G HN 0.606 nan 8.290 nan 0.000 0.534 188 P HA 0.042 nan 4.420 nan 0.000 0.267 188 P C 0.546 177.692 177.300 -0.256 0.000 1.205 188 P CA -0.409 62.453 63.100 -0.397 0.000 0.765 188 P CB 1.218 32.706 31.700 -0.353 0.000 0.828 189 L N 3.469 124.598 121.223 -0.156 0.000 2.549 189 L HA -0.120 4.220 4.340 -0.000 0.000 0.230 189 L C 2.317 179.150 176.870 -0.063 0.000 1.162 189 L CA 1.699 56.481 54.840 -0.097 0.000 0.834 189 L CB -1.713 40.308 42.059 -0.063 0.000 0.947 189 L HN 0.440 nan 8.230 nan 0.000 0.452 190 S N -3.670 111.994 115.700 -0.059 0.000 2.562 190 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 190 S C 1.134 175.729 174.600 -0.009 0.000 0.975 190 S CA 0.141 58.327 58.200 -0.023 0.000 0.918 190 S CB -0.183 63.010 63.200 -0.013 0.000 0.772 190 S HN 0.300 nan 8.310 nan 0.000 0.531 191 S N 0.917 116.612 115.700 -0.008 0.000 2.422 191 S HA 0.431 4.901 4.470 -0.000 0.000 0.308 191 S C 1.138 175.758 174.600 0.034 0.000 1.097 191 S CA -0.732 57.502 58.200 0.056 0.000 1.099 191 S CB 0.867 64.198 63.200 0.219 0.000 0.976 191 S HN 0.151 nan 8.310 nan 0.000 0.471 192 V N 5.199 125.129 119.914 0.027 0.000 2.250 192 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 192 V C 2.729 178.813 176.094 -0.016 0.000 1.065 192 V CA 2.598 64.899 62.300 0.001 0.000 1.039 192 V CB -1.132 30.702 31.823 0.018 0.000 0.647 192 V HN 0.918 nan 8.190 nan 0.000 0.446 193 S N -0.998 114.728 115.700 0.042 0.000 2.419 193 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 193 S C 2.027 176.631 174.600 0.007 0.000 1.016 193 S CA 1.389 59.610 58.200 0.034 0.000 0.974 193 S CB -0.305 62.963 63.200 0.114 0.000 0.786 193 S HN 0.650 nan 8.310 nan 0.000 0.492 194 A N 1.857 124.712 122.820 0.059 0.000 1.873 194 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 194 A C 2.210 179.680 177.584 -0.191 0.000 1.186 194 A CA 1.135 53.121 52.037 -0.085 0.000 0.616 194 A CB -0.532 18.334 19.000 -0.223 0.000 0.823 194 A HN 0.572 nan 8.150 nan 0.000 0.442 195 R N -0.386 120.030 120.500 -0.140 0.000 2.083 195 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 195 R C 2.114 178.292 176.300 -0.203 0.000 1.137 195 R CA 1.550 57.567 56.100 -0.139 0.000 0.951 195 R CB -0.753 29.493 30.300 -0.090 0.000 0.851 195 R HN 0.496 nan 8.270 nan 0.000 0.434 196 L N 0.469 121.534 121.223 -0.265 0.000 2.013 196 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 196 L C 2.671 179.292 176.870 -0.414 0.000 1.073 196 L CA 1.644 56.216 54.840 -0.446 0.000 0.753 196 L CB -0.448 41.189 42.059 -0.703 0.000 0.890 196 L HN 0.214 nan 8.230 nan 0.000 0.432 197 R N -0.429 119.793 120.500 -0.463 0.000 2.092 197 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 197 R C 2.303 178.028 176.300 -0.959 0.000 1.119 197 R CA 0.963 56.609 56.100 -0.757 0.000 0.970 197 R CB -0.321 29.397 30.300 -0.970 0.000 0.864 197 R HN 0.349 nan 8.270 nan 0.000 0.440 198 L N 0.498 121.378 121.223 -0.572 0.000 1.994 198 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 198 L C 2.436 179.261 176.870 -0.076 0.000 1.071 198 L CA 1.520 56.212 54.840 -0.247 0.000 0.745 198 L CB -0.496 41.525 42.059 -0.062 0.000 0.892 198 L HN 0.240 nan 8.230 nan 0.000 0.431 199 A N 0.057 122.852 122.820 -0.042 0.000 1.859 199 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 199 A C 2.309 179.965 177.584 0.120 0.000 1.198 199 A CA 1.969 54.057 52.037 0.084 0.000 0.629 199 A CB -1.650 17.361 19.000 0.019 0.000 0.830 199 A HN 0.543 nan 8.150 nan 0.000 0.446 200 G N -1.180 107.647 108.800 0.046 0.000 2.574 200 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 200 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 200 G C 1.394 176.493 174.900 0.331 0.000 1.173 200 G CA 1.261 46.477 45.100 0.193 0.000 0.772 200 G HN 0.592 nan 8.290 nan 0.000 0.585 201 W N 0.500 121.877 121.300 0.129 0.000 2.333 201 W HA -0.026 4.634 4.660 -0.000 0.000 0.316 201 W C 2.490 179.066 176.519 0.095 0.000 1.215 201 W CA 1.086 58.476 57.345 0.075 0.000 1.278 201 W CB -1.490 27.926 29.460 -0.074 0.000 1.154 201 W HN 0.482 nan 8.180 nan 0.000 0.486 202 H N -0.213 119.061 119.070 0.340 0.000 2.289 202 H HA -0.197 4.359 4.556 -0.000 0.000 0.296 202 H C 2.291 177.704 175.328 0.141 0.000 1.091 202 H CA 2.432 58.596 56.048 0.193 0.000 1.274 202 H CB -0.167 29.671 29.762 0.126 0.000 1.364 202 H HN -0.024 nan 8.280 nan 0.000 0.490 203 K N 0.447 120.997 120.400 0.251 0.000 2.000 203 K HA -0.259 4.061 4.320 -0.000 0.000 0.218 203 K C 1.643 178.209 176.600 -0.056 0.000 1.053 203 K CA 2.142 58.452 56.287 0.039 0.000 0.946 203 K CB -0.325 32.137 32.500 -0.062 0.000 0.723 203 K HN 0.312 nan 8.250 nan 0.000 0.446 204 Y N 0.834 121.227 120.300 0.155 0.000 2.439 204 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 204 Y C 2.037 178.011 175.900 0.124 0.000 1.130 204 Y CA 0.620 58.800 58.100 0.133 0.000 1.254 204 Y CB -0.029 38.517 38.460 0.144 0.000 1.000 204 Y HN 0.080 nan 8.280 nan 0.000 0.554 205 L N -1.025 120.360 121.223 0.270 0.000 2.056 205 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 205 L C 2.292 179.242 176.870 0.133 0.000 1.078 205 L CA 1.523 56.474 54.840 0.184 0.000 0.749 205 L CB -0.675 41.486 42.059 0.169 0.000 0.901 205 L HN 0.200 nan 8.230 nan 0.000 0.433 206 T N -0.676 113.949 114.554 0.120 0.000 2.674 206 T HA -0.196 4.153 4.350 -0.000 0.000 0.265 206 T C 1.892 176.618 174.700 0.044 0.000 1.039 206 T CA 1.153 63.294 62.100 0.068 0.000 1.150 206 T CB -0.165 68.730 68.868 0.044 0.000 0.864 206 T HN 0.257 nan 8.240 nan 0.000 0.427 207 R N 1.015 121.532 120.500 0.028 0.000 2.303 207 R HA -0.012 4.328 4.340 -0.000 0.000 0.225 207 R C 0.818 177.152 176.300 0.056 0.000 1.114 207 R CA 0.919 57.034 56.100 0.024 0.000 1.007 207 R CB -0.163 30.139 30.300 0.003 0.000 0.861 207 R HN 0.354 nan 8.270 nan 0.000 0.471 208 N N 0.100 118.844 118.700 0.074 0.000 2.234 208 N HA 0.031 4.771 4.740 -0.000 0.000 0.227 208 N C -0.912 174.629 175.510 0.053 0.000 1.151 208 N CA -0.148 52.943 53.050 0.069 0.000 0.865 208 N CB 0.866 39.405 38.487 0.087 0.000 1.066 208 N HN -0.031 nan 8.380 nan 0.000 0.515 209 Q N -0.005 119.823 119.800 0.047 0.000 2.452 209 Q HA -0.171 4.169 4.340 -0.000 0.000 0.318 209 Q C -0.969 175.055 176.000 0.040 0.000 1.386 209 Q CA 0.767 56.593 55.803 0.037 0.000 0.872 209 Q CB -1.634 27.120 28.738 0.027 0.000 1.151 209 Q HN 0.484 nan 8.270 nan 0.000 0.417 210 I N 0.201 120.803 120.570 0.053 0.000 2.608 210 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 210 I C 0.046 176.200 176.117 0.061 0.000 1.049 210 I CA -0.872 60.458 61.300 0.051 0.000 1.063 210 I CB 2.115 40.148 38.000 0.054 0.000 1.248 210 I HN 0.097 nan 8.210 nan 0.000 0.424 211 Q N 6.047 125.878 119.800 0.051 0.000 2.330 211 Q HA 0.385 4.725 4.340 -0.000 0.000 0.269 211 Q C -2.452 173.578 176.000 0.050 0.000 1.022 211 Q CA -1.881 53.960 55.803 0.062 0.000 0.796 211 Q CB 2.294 31.059 28.738 0.045 0.000 1.271 211 Q HN 0.320 nan 8.270 nan 0.000 0.450 212 P HA -0.047 nan 4.420 nan 0.000 0.263 212 P C 0.370 177.681 177.300 0.018 0.000 1.195 212 P CA 0.444 63.558 63.100 0.022 0.000 0.762 212 P CB 0.469 32.185 31.700 0.027 0.000 0.799 213 I N 0.074 120.641 120.570 -0.004 0.000 3.564 213 I HA 0.407 4.577 4.170 -0.000 0.000 0.294 213 I C 0.298 176.409 176.117 -0.010 0.000 1.289 213 I CA -0.051 61.247 61.300 -0.004 0.000 1.325 213 I CB -0.058 37.937 38.000 -0.009 0.000 1.039 213 I HN 0.262 nan 8.210 nan 0.000 0.474 214 A N 1.315 124.126 122.820 -0.015 0.000 2.583 214 A HA 0.607 4.927 4.320 -0.000 0.000 0.298 214 A C -1.111 176.459 177.584 -0.022 0.000 1.055 214 A CA -0.552 51.473 52.037 -0.019 0.000 0.714 214 A CB 1.001 19.980 19.000 -0.036 0.000 1.277 214 A HN 0.371 nan 8.150 nan 0.000 0.406 215 E N 1.836 122.032 120.200 -0.006 0.000 2.361 215 E HA 0.485 4.835 4.350 -0.000 0.000 0.270 215 E C -0.938 175.662 176.600 -0.000 0.000 0.911 215 E CA -0.661 55.740 56.400 0.002 0.000 0.818 215 E CB 0.795 30.530 29.700 0.059 0.000 1.332 215 E HN 0.650 nan 8.360 nan 0.000 0.402 216 R N 2.783 123.272 120.500 -0.017 0.000 2.832 216 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 216 R C -0.562 175.723 176.300 -0.025 0.000 0.996 216 R CA -0.851 55.235 56.100 -0.023 0.000 0.977 216 R CB 1.434 31.712 30.300 -0.037 0.000 1.168 216 R HN 0.571 nan 8.270 nan 0.000 0.482 217 E N 0.468 120.643 120.200 -0.041 0.000 2.145 217 E HA 0.449 4.799 4.350 -0.000 0.000 0.270 217 E C -0.595 175.952 176.600 -0.088 0.000 0.906 217 E CA -0.521 55.836 56.400 -0.071 0.000 0.761 217 E CB 1.585 31.242 29.700 -0.072 0.000 1.116 217 E HN 0.740 nan 8.360 nan 0.000 0.408 218 G N 2.145 110.869 108.800 -0.127 0.000 2.671 218 G HA2 0.229 4.189 3.960 -0.000 0.000 0.275 218 G HA3 0.229 4.189 3.960 -0.000 0.000 0.275 218 G C -0.235 174.544 174.900 -0.200 0.000 1.368 218 G CA -0.339 44.692 45.100 -0.115 0.000 1.044 218 G HN 0.682 nan 8.290 nan 0.000 0.543 219 D N -3.357 116.958 120.400 -0.141 0.000 2.673 219 D HA 0.073 4.713 4.640 -0.000 0.000 0.278 219 D C 0.477 176.788 176.300 0.018 0.000 1.393 219 D CA -0.851 53.054 54.000 -0.158 0.000 0.805 219 D CB -0.671 40.111 40.800 -0.030 0.000 1.110 219 D HN 0.730 nan 8.370 nan 0.000 0.476 220 W N -0.032 121.292 121.300 0.040 0.000 1.000 220 W HA -0.311 4.349 4.660 0.000 0.000 0.227 220 W C 0.683 177.234 176.519 0.052 0.000 0.947 220 W CA 0.519 57.894 57.345 0.049 0.000 0.364 220 W CB -1.641 27.845 29.460 0.043 0.000 1.946 220 W HN 0.233 nan 8.180 nan 0.000 1.229 221 S N 1.073 116.929 115.700 0.260 0.000 2.592 221 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 221 S C 0.984 175.665 174.600 0.135 0.000 1.326 221 S CA -0.051 58.250 58.200 0.169 0.000 1.024 221 S CB 1.858 65.132 63.200 0.122 0.000 0.921 221 S HN 0.608 nan 8.310 nan 0.000 0.527 222 A N 2.759 125.640 122.820 0.102 0.000 1.933 222 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 222 A C 2.070 179.711 177.584 0.095 0.000 1.175 222 A CA 1.707 53.791 52.037 0.078 0.000 0.628 222 A CB -0.892 18.122 19.000 0.022 0.000 0.814 222 A HN 0.879 nan 8.150 nan 0.000 0.444 223 M N 1.173 120.825 119.600 0.087 0.000 2.080 223 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 223 M C 2.423 178.828 176.300 0.174 0.000 1.068 223 M CA 2.401 57.776 55.300 0.124 0.000 1.109 223 M CB -0.786 31.865 32.600 0.084 0.000 1.342 223 M HN 0.587 nan 8.290 nan 0.000 0.405 224 S N -0.782 114.985 115.700 0.113 0.000 2.353 224 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 224 S C 2.251 176.897 174.600 0.077 0.000 1.035 224 S CA 1.481 59.727 58.200 0.077 0.000 1.025 224 S CB -2.006 61.221 63.200 0.045 0.000 0.902 224 S HN 0.584 nan 8.310 nan 0.000 0.440 225 G N 0.646 109.503 108.800 0.095 0.000 2.507 225 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.221 225 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.221 225 G C 1.150 176.111 174.900 0.102 0.000 1.119 225 G CA 1.042 46.194 45.100 0.086 0.000 0.751 225 G HN 0.524 nan 8.290 nan 0.000 0.574 226 F N 0.978 120.923 119.950 -0.009 0.000 2.053 226 F HA 0.049 4.576 4.527 -0.000 0.000 0.292 226 F C 2.968 178.759 175.800 -0.015 0.000 1.125 226 F CA 1.837 59.827 58.000 -0.016 0.000 1.193 226 F CB -0.652 38.337 39.000 -0.018 0.000 0.996 226 F HN 0.184 nan 8.300 nan 0.000 0.470 227 Q N -0.077 119.662 119.800 -0.101 0.000 2.045 227 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 227 Q C 2.256 178.140 176.000 -0.193 0.000 0.991 227 Q CA 2.243 57.926 55.803 -0.200 0.000 0.851 227 Q CB -0.381 28.345 28.738 -0.019 0.000 0.911 227 Q HN 0.440 nan 8.270 nan 0.000 0.418 228 Q N -0.358 119.380 119.800 -0.103 0.000 2.061 228 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 228 Q C 2.140 178.069 176.000 -0.118 0.000 0.984 228 Q CA 1.838 57.586 55.803 -0.090 0.000 0.846 228 Q CB -0.653 28.053 28.738 -0.054 0.000 0.902 228 Q HN 0.405 nan 8.270 nan 0.000 0.421 229 T N 1.007 115.481 114.554 -0.133 0.000 2.962 229 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 229 T C 1.760 176.345 174.700 -0.192 0.000 1.088 229 T CA 0.651 62.672 62.100 -0.133 0.000 1.127 229 T CB 0.021 68.832 68.868 -0.094 0.000 0.883 229 T HN 0.098 nan 8.240 nan 0.000 0.493 230 M N 1.186 120.598 119.600 -0.313 0.000 2.073 230 M HA -0.004 4.476 4.480 -0.000 0.000 0.259 230 M C 2.416 178.601 176.300 -0.192 0.000 1.079 230 M CA 1.535 56.637 55.300 -0.330 0.000 1.131 230 M CB -1.156 31.122 32.600 -0.536 0.000 1.316 230 M HN 0.251 nan 8.290 nan 0.000 0.415 231 Q N -0.403 119.297 119.800 -0.167 0.000 2.156 231 Q HA -0.279 4.061 4.340 -0.000 0.000 0.211 231 Q C 2.034 177.983 176.000 -0.085 0.000 0.995 231 Q CA 2.288 58.028 55.803 -0.105 0.000 0.877 231 Q CB -0.453 28.234 28.738 -0.085 0.000 0.920 231 Q HN 0.518 nan 8.270 nan 0.000 0.416 232 M N 0.348 119.895 119.600 -0.088 0.000 2.086 232 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 232 M C 1.830 178.091 176.300 -0.065 0.000 1.067 232 M CA 1.557 56.816 55.300 -0.069 0.000 1.116 232 M CB 0.025 32.583 32.600 -0.071 0.000 1.348 232 M HN 0.232 nan 8.290 nan 0.000 0.407 233 L N 0.257 121.433 121.223 -0.078 0.000 2.201 233 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 233 L C 1.807 178.644 176.870 -0.055 0.000 1.105 233 L CA 0.605 55.407 54.840 -0.064 0.000 0.775 233 L CB -0.773 41.243 42.059 -0.072 0.000 0.913 233 L HN 0.402 nan 8.230 nan 0.000 0.440 234 N N 0.080 118.742 118.700 -0.063 0.000 2.409 234 N HA -0.106 4.634 4.740 -0.000 0.000 0.179 234 N C 1.096 176.583 175.510 -0.038 0.000 1.032 234 N CA 0.755 53.775 53.050 -0.050 0.000 0.898 234 N CB 0.107 38.561 38.487 -0.056 0.000 0.971 234 N HN 0.433 nan 8.380 nan 0.000 0.441 235 E N -0.072 120.104 120.200 -0.039 0.000 2.445 235 E HA 0.137 4.487 4.350 -0.000 0.000 0.189 235 E C 0.760 177.344 176.600 -0.026 0.000 1.069 235 E CA -0.035 56.346 56.400 -0.031 0.000 0.871 235 E CB -0.007 29.674 29.700 -0.031 0.000 0.991 235 E HN 0.317 nan 8.360 nan 0.000 0.481 236 G N 1.741 110.525 108.800 -0.027 0.000 2.189 236 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 236 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 236 G C 0.355 175.242 174.900 -0.022 0.000 0.975 236 G CA 0.088 45.175 45.100 -0.022 0.000 0.644 236 G HN 0.317 nan 8.290 nan 0.000 0.537 237 I N 1.154 121.709 120.570 -0.026 0.000 2.347 237 I HA 0.415 4.585 4.170 -0.000 0.000 0.294 237 I C 0.314 176.413 176.117 -0.029 0.000 1.090 237 I CA -0.340 60.944 61.300 -0.026 0.000 1.314 237 I CB 1.423 39.406 38.000 -0.028 0.000 1.423 237 I HN -0.016 nan 8.210 nan 0.000 0.503 238 V N 9.755 129.655 119.914 -0.023 0.000 2.325 238 V HA 0.481 4.601 4.120 -0.000 0.000 0.280 238 V C -1.851 174.231 176.094 -0.019 0.000 1.016 238 V CA -1.535 60.751 62.300 -0.024 0.000 0.818 238 V CB 1.373 33.185 31.823 -0.018 0.000 1.019 238 V HN 0.557 nan 8.190 nan 0.000 0.434 239 P HA 0.287 nan 4.420 nan 0.000 0.293 239 P C 0.392 177.685 177.300 -0.013 0.000 1.298 239 P CA 0.379 63.463 63.100 -0.027 0.000 0.757 239 P CB 0.833 32.500 31.700 -0.055 0.000 1.262 240 T N -5.130 109.424 114.554 -0.000 0.000 3.043 240 T HA 0.605 4.955 4.350 -0.000 0.000 0.272 240 T C 0.203 174.835 174.700 -0.114 0.000 0.990 240 T CA 0.053 62.181 62.100 0.048 0.000 0.897 240 T CB -0.168 68.826 68.868 0.210 0.000 1.111 240 T HN 0.711 nan 8.240 nan 0.000 0.529 241 A N 0.970 123.666 122.820 -0.208 0.000 2.582 241 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 241 A C -1.435 176.013 177.584 -0.227 0.000 1.059 241 A CA -0.892 50.933 52.037 -0.353 0.000 0.705 241 A CB 1.254 19.831 19.000 -0.705 0.000 1.279 241 A HN 0.326 nan 8.150 nan 0.000 0.404 242 M N 1.753 121.231 119.600 -0.204 0.000 2.464 242 M HA 0.549 5.029 4.480 -0.000 0.000 0.308 242 M C -1.356 174.802 176.300 -0.237 0.000 1.127 242 M CA -0.376 54.803 55.300 -0.201 0.000 0.913 242 M CB 2.180 34.698 32.600 -0.138 0.000 1.689 242 M HN 0.581 nan 8.290 nan 0.000 0.445 243 L N 3.211 124.199 121.223 -0.392 0.000 2.305 243 L HA 0.673 5.013 4.340 -0.000 0.000 0.284 243 L C -0.988 175.600 176.870 -0.471 0.000 1.013 243 L CA -0.900 53.626 54.840 -0.523 0.000 0.819 243 L CB 1.580 42.969 42.059 -1.116 0.000 1.227 243 L HN 0.389 nan 8.230 nan 0.000 0.417 244 V N 1.730 121.619 119.914 -0.043 0.000 2.581 244 V HA 0.373 4.493 4.120 -0.000 0.000 0.303 244 V C 0.966 177.347 176.094 0.477 0.000 1.041 244 V CA -0.470 61.926 62.300 0.161 0.000 0.907 244 V CB 1.649 33.553 31.823 0.135 0.000 0.994 244 V HN 0.885 nan 8.190 nan 0.000 0.442 245 A N 3.423 126.555 122.820 0.520 0.000 2.178 245 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 245 A C 0.811 178.673 177.584 0.463 0.000 1.157 245 A CA 1.637 53.918 52.037 0.407 0.000 0.689 245 A CB -0.688 18.414 19.000 0.169 0.000 0.787 245 A HN 1.122 nan 8.150 nan 0.000 0.465 246 N N -2.770 116.203 118.700 0.455 0.000 3.265 246 N HA 0.040 4.780 4.740 -0.000 0.000 0.235 246 N C -0.943 174.754 175.510 0.312 0.000 1.343 246 N CA -0.100 53.203 53.050 0.422 0.000 0.904 246 N CB -0.050 38.718 38.487 0.468 0.000 1.492 246 N HN -0.160 nan 8.380 nan 0.000 0.504 247 D N 0.800 121.346 120.400 0.243 0.000 2.106 247 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 247 D C 1.406 177.871 176.300 0.274 0.000 0.997 247 D CA 2.007 56.144 54.000 0.228 0.000 0.834 247 D CB 0.019 40.892 40.800 0.122 0.000 0.956 247 D HN 0.655 nan 8.370 nan 0.000 0.448 248 Q N -0.396 119.534 119.800 0.216 0.000 2.077 248 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 248 Q C 2.321 178.413 176.000 0.154 0.000 0.989 248 Q CA 1.277 57.187 55.803 0.179 0.000 0.853 248 Q CB -0.134 28.689 28.738 0.141 0.000 0.907 248 Q HN 0.347 nan 8.270 nan 0.000 0.418 249 M N -0.620 119.095 119.600 0.193 0.000 2.296 249 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 249 M C 2.195 178.569 176.300 0.123 0.000 1.064 249 M CA 0.995 56.388 55.300 0.154 0.000 1.109 249 M CB -0.144 32.556 32.600 0.165 0.000 1.396 249 M HN 0.249 nan 8.290 nan 0.000 0.430 250 A N 0.555 123.464 122.820 0.148 0.000 1.930 250 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 250 A C 2.065 179.686 177.584 0.062 0.000 1.175 250 A CA 1.213 53.324 52.037 0.123 0.000 0.627 250 A CB -0.665 18.442 19.000 0.179 0.000 0.815 250 A HN 0.429 nan 8.150 nan 0.000 0.443 251 L N 0.149 121.377 121.223 0.009 0.000 1.970 251 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 251 L C 2.473 179.292 176.870 -0.085 0.000 1.071 251 L CA 2.522 57.234 54.840 -0.212 0.000 0.751 251 L CB -1.137 40.689 42.059 -0.390 0.000 0.889 251 L HN 0.304 nan 8.230 nan 0.000 0.432 252 G N -1.238 107.565 108.800 0.006 0.000 2.442 252 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 252 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 252 G C 1.582 176.594 174.900 0.187 0.000 1.141 252 G CA 0.992 46.162 45.100 0.118 0.000 0.763 252 G HN 0.688 nan 8.290 nan 0.000 0.554 253 A N 0.710 123.589 122.820 0.099 0.000 1.877 253 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 253 A C 2.477 180.097 177.584 0.060 0.000 1.186 253 A CA 1.873 53.947 52.037 0.063 0.000 0.620 253 A CB -0.389 18.630 19.000 0.032 0.000 0.822 253 A HN 0.379 nan 8.150 nan 0.000 0.443 254 M N -1.357 118.265 119.600 0.036 0.000 2.149 254 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 254 M C 2.420 178.745 176.300 0.041 0.000 1.064 254 M CA 1.465 56.778 55.300 0.020 0.000 1.102 254 M CB -0.353 32.239 32.600 -0.013 0.000 1.369 254 M HN 0.364 nan 8.290 nan 0.000 0.408 255 R N 0.719 121.257 120.500 0.064 0.000 2.088 255 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 255 R C 2.223 178.657 176.300 0.224 0.000 1.136 255 R CA 2.100 58.256 56.100 0.094 0.000 0.926 255 R CB -0.737 29.575 30.300 0.020 0.000 0.837 255 R HN 0.403 nan 8.270 nan 0.000 0.429 256 A N 1.252 124.308 122.820 0.392 0.000 1.927 256 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 256 A C 2.352 179.981 177.584 0.076 0.000 1.185 256 A CA 1.727 53.894 52.037 0.216 0.000 0.639 256 A CB -0.650 18.272 19.000 -0.131 0.000 0.820 256 A HN 0.399 nan 8.150 nan 0.000 0.451 257 I N -0.763 119.837 120.570 0.051 0.000 2.179 257 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 257 I C 2.628 178.763 176.117 0.030 0.000 1.088 257 I CA 1.890 63.202 61.300 0.021 0.000 1.357 257 I CB -0.627 37.380 38.000 0.012 0.000 1.051 257 I HN 0.298 nan 8.210 nan 0.000 0.409 258 T N 0.030 114.609 114.554 0.043 0.000 2.737 258 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 258 T C 1.561 176.286 174.700 0.041 0.000 1.038 258 T CA 1.140 63.261 62.100 0.035 0.000 1.144 258 T CB -0.268 68.616 68.868 0.026 0.000 0.866 258 T HN 0.384 nan 8.240 nan 0.000 0.434 259 E N 1.077 121.319 120.200 0.069 0.000 2.515 259 E HA 0.031 4.381 4.350 -0.000 0.000 0.201 259 E C 1.261 177.894 176.600 0.056 0.000 1.071 259 E CA 0.240 56.684 56.400 0.073 0.000 0.880 259 E CB 0.030 29.809 29.700 0.131 0.000 0.828 259 E HN 0.274 nan 8.360 nan 0.000 0.540 260 S N -0.672 115.051 115.700 0.039 0.000 2.568 260 S HA 0.203 4.673 4.470 -0.000 0.000 0.232 260 S C 1.134 175.741 174.600 0.012 0.000 0.975 260 S CA 0.349 58.560 58.200 0.018 0.000 0.949 260 S CB 1.117 64.318 63.200 0.002 0.000 0.829 260 S HN 0.475 nan 8.310 nan 0.000 0.479 261 G N 1.507 110.317 108.800 0.016 0.000 2.162 261 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 261 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 261 G C -0.026 174.880 174.900 0.010 0.000 0.976 261 G CA 0.131 45.238 45.100 0.012 0.000 0.655 261 G HN 0.462 nan 8.290 nan 0.000 0.533 262 L N -0.497 120.732 121.223 0.010 0.000 2.352 262 L HA 0.662 5.002 4.340 -0.000 0.000 0.269 262 L C 0.868 177.745 176.870 0.012 0.000 1.034 262 L CA -1.163 53.683 54.840 0.009 0.000 0.806 262 L CB 1.226 43.288 42.059 0.005 0.000 1.244 262 L HN 0.027 nan 8.230 nan 0.000 0.447 263 R N 1.109 121.617 120.500 0.014 0.000 2.215 263 R HA 0.347 4.687 4.340 -0.000 0.000 0.337 263 R C -0.903 175.408 176.300 0.018 0.000 1.010 263 R CA -0.714 55.396 56.100 0.016 0.000 0.871 263 R CB 1.270 31.581 30.300 0.017 0.000 1.134 263 R HN 0.291 nan 8.270 nan 0.000 0.477 264 V N 3.315 123.240 119.914 0.019 0.000 2.644 264 V HA -0.034 4.086 4.120 -0.000 0.000 0.305 264 V C 1.505 177.614 176.094 0.026 0.000 1.053 264 V CA 1.980 64.292 62.300 0.019 0.000 1.186 264 V CB 0.475 32.312 31.823 0.023 0.000 0.895 264 V HN 1.163 nan 8.190 nan 0.000 0.490 265 G N 4.506 113.321 108.800 0.027 0.000 4.731 265 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.266 265 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.266 265 G C 1.109 176.038 174.900 0.049 0.000 1.635 265 G CA 0.478 45.602 45.100 0.040 0.000 1.229 265 G HN 1.380 nan 8.290 nan 0.000 0.663 266 A N -0.059 122.785 122.820 0.040 0.000 1.908 266 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 266 A C 1.948 179.557 177.584 0.042 0.000 1.181 266 A CA 2.820 54.880 52.037 0.038 0.000 0.627 266 A CB -0.483 18.533 19.000 0.026 0.000 0.818 266 A HN 0.544 nan 8.150 nan 0.000 0.445 267 D N -1.252 119.168 120.400 0.033 0.000 2.414 267 D HA 0.216 4.856 4.640 -0.000 0.000 0.237 267 D C 0.384 176.704 176.300 0.032 0.000 0.975 267 D CA 0.703 54.721 54.000 0.030 0.000 0.917 267 D CB 0.175 40.985 40.800 0.017 0.000 1.061 267 D HN 0.355 nan 8.370 nan 0.000 0.480 268 I N 1.286 121.864 120.570 0.013 0.000 2.466 268 I HA 0.145 4.315 4.170 -0.000 0.000 0.279 268 I C -0.189 175.905 176.117 -0.040 0.000 1.033 268 I CA -0.316 60.974 61.300 -0.017 0.000 1.123 268 I CB 1.847 39.831 38.000 -0.026 0.000 1.237 268 I HN -0.261 nan 8.210 nan 0.000 0.460 269 S N 3.985 119.631 115.700 -0.090 0.000 2.584 269 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 269 S C -0.023 174.514 174.600 -0.106 0.000 1.346 269 S CA -0.316 57.824 58.200 -0.100 0.000 1.018 269 S CB 1.328 64.410 63.200 -0.197 0.000 0.899 269 S HN 0.355 nan 8.310 nan 0.000 0.542 270 V N 1.939 121.827 119.914 -0.044 0.000 2.971 270 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 270 V C -0.972 175.131 176.094 0.015 0.000 1.130 270 V CA -0.658 61.627 62.300 -0.025 0.000 0.964 270 V CB 2.260 34.087 31.823 0.008 0.000 1.029 270 V HN 0.613 nan 8.190 nan 0.000 0.427 271 V N 2.152 122.077 119.914 0.020 0.000 2.623 271 V HA 0.811 4.931 4.120 -0.000 0.000 0.304 271 V C 0.480 176.646 176.094 0.121 0.000 1.054 271 V CA 0.034 62.372 62.300 0.063 0.000 0.882 271 V CB 1.693 33.557 31.823 0.069 0.000 1.002 271 V HN 1.033 nan 8.190 nan 0.000 0.424 272 G N 2.213 111.095 108.800 0.137 0.000 2.671 272 G HA2 0.646 4.606 3.960 -0.000 0.000 0.275 272 G HA3 0.646 4.606 3.960 -0.000 0.000 0.275 272 G C -1.908 173.151 174.900 0.265 0.000 1.368 272 G CA -0.515 44.710 45.100 0.208 0.000 1.044 272 G HN 0.527 nan 8.290 nan 0.000 0.543 273 Y N -0.921 119.451 120.300 0.119 0.000 2.441 273 Y HA 0.426 4.976 4.550 0.000 0.000 0.334 273 Y C 0.006 175.923 175.900 0.029 0.000 1.061 273 Y CA -0.216 57.930 58.100 0.077 0.000 1.032 273 Y CB 2.192 40.741 38.460 0.149 0.000 1.266 273 Y HN 0.691 nan 8.280 nan 0.000 0.441 274 D N 1.528 121.869 120.400 -0.099 0.000 1.798 274 D HA -0.178 4.462 4.640 -0.000 0.000 0.257 274 D C -0.377 175.831 176.300 -0.153 0.000 0.691 274 D CA 1.415 55.361 54.000 -0.089 0.000 1.306 274 D CB -0.922 39.964 40.800 0.143 0.000 1.429 274 D HN 0.672 nan 8.370 nan 0.000 0.772 275 D N 0.728 121.067 120.400 -0.102 0.000 2.778 275 D HA -0.130 4.510 4.640 -0.000 0.000 0.246 275 D C -0.083 176.187 176.300 -0.050 0.000 1.107 275 D CA 1.512 55.442 54.000 -0.117 0.000 0.732 275 D CB -1.163 39.541 40.800 -0.160 0.000 1.055 275 D HN 0.491 nan 8.370 nan 0.000 0.429 276 T N -2.150 112.378 114.554 -0.043 0.000 2.748 276 T HA 0.199 4.549 4.350 -0.000 0.000 0.304 276 T C 1.431 176.093 174.700 -0.065 0.000 1.041 276 T CA -0.200 61.895 62.100 -0.008 0.000 1.033 276 T CB 1.130 69.844 68.868 -0.256 0.000 0.995 276 T HN 0.121 nan 8.240 nan 0.000 0.536 277 E N 0.910 121.108 120.200 -0.003 0.000 2.058 277 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 277 E C 1.852 178.386 176.600 -0.110 0.000 0.997 277 E CA 1.679 58.062 56.400 -0.029 0.000 0.801 277 E CB -0.402 29.312 29.700 0.023 0.000 0.746 277 E HN 0.698 nan 8.360 nan 0.000 0.450 278 D N 0.408 120.726 120.400 -0.136 0.000 2.149 278 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 278 D C 2.060 178.035 176.300 -0.541 0.000 0.990 278 D CA 1.537 55.432 54.000 -0.176 0.000 0.839 278 D CB -0.530 40.261 40.800 -0.017 0.000 0.948 278 D HN 0.168 nan 8.370 nan 0.000 0.460 279 S N 0.591 115.811 115.700 -0.801 0.000 2.413 279 S HA -0.252 4.218 4.470 -0.000 0.000 0.237 279 S C 1.916 176.126 174.600 -0.649 0.000 1.044 279 S CA 1.782 59.269 58.200 -1.188 0.000 1.024 279 S CB -0.772 62.089 63.200 -0.564 0.000 0.829 279 S HN 0.318 nan 8.310 nan 0.000 0.475 280 S N -0.840 114.657 115.700 -0.338 0.000 2.603 280 S HA 0.114 4.584 4.470 -0.000 0.000 0.229 280 S C 1.049 175.592 174.600 -0.094 0.000 0.972 280 S CA 0.328 58.427 58.200 -0.167 0.000 0.935 280 S CB -0.860 62.274 63.200 -0.109 0.000 0.769 280 S HN 0.641 nan 8.310 nan 0.000 0.536 281 C N 1.360 120.606 119.300 -0.089 0.000 2.969 281 C HA 0.490 4.950 4.460 -0.000 0.000 0.260 281 C C -0.410 174.683 174.990 0.172 0.000 1.618 281 C CA -1.128 57.908 59.018 0.031 0.000 1.774 281 C CB -1.569 26.187 27.740 0.028 0.000 3.063 281 C HN 0.466 nan 8.230 nan 0.000 0.506 282 Y N 1.643 121.940 120.300 -0.004 0.000 2.314 282 Y HA 0.410 4.960 4.550 0.000 0.000 0.334 282 Y C 0.706 176.606 175.900 0.002 0.000 1.266 282 Y CA -0.854 57.245 58.100 -0.002 0.000 1.391 282 Y CB 0.420 38.880 38.460 0.001 0.000 1.306 282 Y HN 0.094 nan 8.280 nan 0.000 0.558 283 I N 5.284 125.930 120.570 0.126 0.000 2.337 283 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 283 I C -2.170 173.978 176.117 0.051 0.000 1.041 283 I CA -2.156 59.184 61.300 0.066 0.000 1.199 283 I CB 0.102 38.118 38.000 0.027 0.000 1.370 283 I HN 0.313 nan 8.210 nan 0.000 0.470 284 P HA 0.467 nan 4.420 nan 0.000 0.284 284 P C -2.858 174.507 177.300 0.107 0.000 1.292 284 P CA -2.129 61.014 63.100 0.072 0.000 0.800 284 P CB 0.022 31.753 31.700 0.052 0.000 1.188 285 P HA 0.000 nan 4.420 nan 0.000 0.260 285 P C -0.216 177.123 177.300 0.065 0.000 1.172 285 P CA 0.277 63.414 63.100 0.062 0.000 0.760 285 P CB -0.006 31.706 31.700 0.021 0.000 0.773 286 L N 5.031 126.294 121.223 0.066 0.000 2.319 286 L HA 0.235 4.575 4.340 -0.000 0.000 0.280 286 L C 0.008 176.881 176.870 0.006 0.000 1.099 286 L CA 0.644 55.529 54.840 0.074 0.000 0.828 286 L CB 0.233 42.383 42.059 0.151 0.000 1.150 286 L HN 0.252 nan 8.230 nan 0.000 0.442 287 T N 4.343 118.907 114.554 0.017 0.000 2.832 287 T HA 0.477 4.827 4.350 -0.000 0.000 0.296 287 T C 0.057 174.739 174.700 -0.029 0.000 0.968 287 T CA 0.002 62.087 62.100 -0.025 0.000 1.107 287 T CB 0.697 69.560 68.868 -0.008 0.000 0.916 287 T HN 0.857 nan 8.240 nan 0.000 0.517 288 T N 1.898 116.404 114.554 -0.079 0.000 2.671 288 T HA 0.551 4.901 4.350 -0.000 0.000 0.300 288 T C -1.620 172.974 174.700 -0.177 0.000 1.238 288 T CA -0.769 61.281 62.100 -0.083 0.000 1.020 288 T CB 0.865 69.695 68.868 -0.063 0.000 1.503 288 T HN 0.283 nan 8.240 nan 0.000 0.497 289 I N 3.000 123.398 120.570 -0.286 0.000 2.312 289 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 289 I C 0.400 176.201 176.117 -0.527 0.000 1.008 289 I CA -0.636 60.368 61.300 -0.493 0.000 1.226 289 I CB 1.040 38.463 38.000 -0.963 0.000 1.371 289 I HN 0.628 nan 8.210 nan 0.000 0.468 290 K N 6.899 127.060 120.400 -0.398 0.000 2.339 290 K HA 0.225 4.545 4.320 -0.000 0.000 0.286 290 K C -0.496 175.781 176.600 -0.538 0.000 1.050 290 K CA -0.232 55.825 56.287 -0.384 0.000 0.956 290 K CB 0.631 32.979 32.500 -0.253 0.000 0.990 290 K HN 0.553 nan 8.250 nan 0.000 0.475 291 Q N 3.593 122.947 119.800 -0.744 0.000 2.401 291 Q HA 0.054 4.394 4.340 -0.000 0.000 0.260 291 Q C -1.221 174.122 176.000 -1.096 0.000 1.034 291 Q CA -0.646 54.359 55.803 -1.330 0.000 0.737 291 Q CB 1.437 29.179 28.738 -1.659 0.000 1.227 291 Q HN 0.542 nan 8.270 nan 0.000 0.488 292 D N 2.945 123.061 120.400 -0.473 0.000 2.540 292 D HA -0.017 4.623 4.640 -0.000 0.000 0.237 292 D C 0.285 176.651 176.300 0.110 0.000 1.181 292 D CA 0.114 54.055 54.000 -0.098 0.000 1.119 292 D CB -0.201 40.636 40.800 0.062 0.000 1.119 292 D HN 0.449 nan 8.370 nan 0.000 0.498 293 F N 1.393 121.420 119.950 0.129 0.000 2.147 293 F HA -0.266 4.261 4.527 -0.000 0.000 0.301 293 F C 2.459 178.321 175.800 0.103 0.000 1.084 293 F CA 0.722 58.810 58.000 0.147 0.000 1.268 293 F CB -0.090 38.926 39.000 0.027 0.000 1.009 293 F HN 0.219 nan 8.300 nan 0.000 0.486 294 R N 0.147 120.790 120.500 0.239 0.000 2.083 294 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 294 R C 2.234 178.596 176.300 0.103 0.000 1.137 294 R CA 1.149 57.330 56.100 0.133 0.000 0.951 294 R CB -1.380 28.972 30.300 0.088 0.000 0.851 294 R HN 0.306 nan 8.270 nan 0.000 0.434 295 L N 1.128 122.415 121.223 0.107 0.000 2.017 295 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 295 L C 2.216 179.099 176.870 0.022 0.000 1.073 295 L CA 1.457 56.332 54.840 0.059 0.000 0.745 295 L CB -0.900 41.199 42.059 0.066 0.000 0.894 295 L HN 0.122 nan 8.230 nan 0.000 0.432 296 L N -0.023 121.230 121.223 0.049 0.000 1.955 296 L HA -0.073 4.267 4.340 -0.000 0.000 0.213 296 L C 2.392 179.270 176.870 0.012 0.000 1.072 296 L CA 2.389 57.207 54.840 -0.036 0.000 0.755 296 L CB -1.621 40.476 42.059 0.062 0.000 0.888 296 L HN 0.312 nan 8.230 nan 0.000 0.432 297 G N -1.220 107.623 108.800 0.071 0.000 2.476 297 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 297 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 297 G C 1.495 176.406 174.900 0.017 0.000 1.164 297 G CA 0.866 45.992 45.100 0.043 0.000 0.768 297 G HN 0.565 nan 8.290 nan 0.000 0.560 298 Q N 0.174 119.986 119.800 0.020 0.000 2.020 298 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 298 Q C 2.636 178.633 176.000 -0.006 0.000 0.982 298 Q CA 2.191 57.998 55.803 0.007 0.000 0.838 298 Q CB -0.832 27.912 28.738 0.011 0.000 0.899 298 Q HN 0.414 nan 8.270 nan 0.000 0.423 299 T N 0.917 115.461 114.554 -0.016 0.000 2.720 299 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 299 T C 2.116 176.799 174.700 -0.028 0.000 1.037 299 T CA 1.537 63.619 62.100 -0.030 0.000 1.144 299 T CB -0.290 68.544 68.868 -0.055 0.000 0.864 299 T HN 0.279 nan 8.240 nan 0.000 0.444 300 S N 0.711 116.395 115.700 -0.027 0.000 2.374 300 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 300 S C 2.282 176.870 174.600 -0.019 0.000 1.037 300 S CA 1.070 59.256 58.200 -0.023 0.000 1.024 300 S CB -0.541 62.649 63.200 -0.017 0.000 0.861 300 S HN 0.295 nan 8.310 nan 0.000 0.456 301 V N 2.011 121.916 119.914 -0.015 0.000 2.270 301 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 301 V C 2.056 178.142 176.094 -0.013 0.000 1.043 301 V CA 1.868 64.159 62.300 -0.014 0.000 1.014 301 V CB -0.853 30.964 31.823 -0.011 0.000 0.645 301 V HN 0.334 nan 8.190 nan 0.000 0.447 302 D N -0.107 120.286 120.400 -0.012 0.000 2.133 302 D HA -0.238 4.402 4.640 -0.000 0.000 0.192 302 D C 2.274 178.568 176.300 -0.011 0.000 1.001 302 D CA 1.830 55.823 54.000 -0.011 0.000 0.844 302 D CB -0.283 40.511 40.800 -0.011 0.000 0.944 302 D HN 0.300 nan 8.370 nan 0.000 0.447 303 R N 0.048 120.541 120.500 -0.013 0.000 2.066 303 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 303 R C 2.141 178.436 176.300 -0.008 0.000 1.131 303 R CA 0.743 56.837 56.100 -0.010 0.000 0.955 303 R CB -0.672 29.622 30.300 -0.011 0.000 0.851 303 R HN 0.156 nan 8.270 nan 0.000 0.432 304 L N 0.440 121.655 121.223 -0.012 0.000 2.187 304 L HA -0.080 4.260 4.340 -0.000 0.000 0.213 304 L C 1.732 178.596 176.870 -0.011 0.000 1.100 304 L CA 1.610 56.441 54.840 -0.014 0.000 0.765 304 L CB -0.192 41.853 42.059 -0.024 0.000 0.904 304 L HN 0.303 nan 8.230 nan 0.000 0.437 305 L N -1.581 119.636 121.223 -0.010 0.000 2.095 305 L HA -0.162 4.178 4.340 -0.000 0.000 0.204 305 L C 2.552 179.419 176.870 -0.005 0.000 1.080 305 L CA 0.986 55.821 54.840 -0.008 0.000 0.759 305 L CB -0.531 41.523 42.059 -0.008 0.000 0.914 305 L HN 0.329 nan 8.230 nan 0.000 0.439 306 Q N 0.162 119.959 119.800 -0.004 0.000 2.061 306 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 306 Q C 2.370 178.371 176.000 0.001 0.000 0.984 306 Q CA 1.431 57.233 55.803 -0.002 0.000 0.846 306 Q CB -0.214 28.523 28.738 -0.002 0.000 0.902 306 Q HN 0.485 nan 8.270 nan 0.000 0.421 307 L N 0.025 121.250 121.223 0.002 0.000 2.046 307 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 307 L C 2.600 179.473 176.870 0.004 0.000 1.077 307 L CA 0.971 55.814 54.840 0.006 0.000 0.747 307 L CB -0.507 41.558 42.059 0.010 0.000 0.896 307 L HN 0.203 nan 8.230 nan 0.000 0.432 308 S N -0.659 115.042 115.700 0.001 0.000 2.419 308 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 308 S C 1.582 176.182 174.600 0.001 0.000 1.016 308 S CA 1.187 59.387 58.200 -0.000 0.000 0.974 308 S CB -0.086 63.112 63.200 -0.004 0.000 0.786 308 S HN 0.463 nan 8.310 nan 0.000 0.492 309 Q N -0.096 119.704 119.800 0.000 0.000 2.217 309 Q HA 0.280 4.620 4.340 -0.000 0.000 0.226 309 Q C 0.957 176.958 176.000 0.002 0.000 0.875 309 Q CA 0.141 55.945 55.803 0.001 0.000 0.974 309 Q CB 0.095 28.832 28.738 -0.000 0.000 1.079 309 Q HN 0.601 nan 8.270 nan 0.000 0.463 310 G N 1.630 110.432 108.800 0.004 0.000 2.361 310 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.294 310 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.294 310 G C 0.010 174.913 174.900 0.004 0.000 1.004 310 G CA 0.544 45.647 45.100 0.005 0.000 0.870 310 G HN 0.462 nan 8.290 nan 0.000 0.510 311 Q N -0.311 119.491 119.800 0.004 0.000 2.314 311 Q HA 0.577 4.917 4.340 -0.000 0.000 0.258 311 Q C 0.767 176.770 176.000 0.005 0.000 0.954 311 Q CA 0.002 55.807 55.803 0.003 0.000 0.890 311 Q CB 0.657 29.396 28.738 0.002 0.000 1.210 311 Q HN 0.678 nan 8.270 nan 0.000 0.410 312 A N 4.093 126.915 122.820 0.004 0.000 2.906 312 A HA 0.295 4.615 4.320 -0.000 0.000 0.289 312 A C 0.061 177.648 177.584 0.005 0.000 1.675 312 A CA -0.256 51.785 52.037 0.005 0.000 1.372 312 A CB -0.795 18.208 19.000 0.004 0.000 1.091 312 A HN 0.613 nan 8.150 nan 0.000 0.579 313 V N -1.240 118.678 119.914 0.007 0.000 2.872 313 V HA 0.292 4.412 4.120 -0.000 0.000 0.367 313 V C -0.022 176.079 176.094 0.012 0.000 1.343 313 V CA -0.919 61.385 62.300 0.006 0.000 1.219 313 V CB -0.415 31.410 31.823 0.004 0.000 1.308 313 V HN 0.395 nan 8.190 nan 0.000 0.610 314 K N 2.034 122.443 120.400 0.014 0.000 2.258 314 K HA 0.684 5.004 4.320 -0.000 0.000 0.264 314 K C 0.807 177.419 176.600 0.019 0.000 1.007 314 K CA 1.271 57.570 56.287 0.020 0.000 0.941 314 K CB 1.211 33.722 32.500 0.019 0.000 0.966 314 K HN 1.026 nan 8.250 nan 0.000 0.480 315 G N 1.349 110.164 108.800 0.026 0.000 2.342 315 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 315 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 315 G C -1.095 173.822 174.900 0.027 0.000 1.243 315 G CA -0.608 44.505 45.100 0.021 0.000 1.083 315 G HN 0.664 nan 8.290 nan 0.000 0.500 316 N N 0.476 119.188 118.700 0.020 0.000 2.362 316 N HA 0.514 5.254 4.740 -0.000 0.000 0.298 316 N C -0.641 174.874 175.510 0.009 0.000 1.048 316 N CA -0.217 52.846 53.050 0.022 0.000 0.858 316 N CB 1.990 40.491 38.487 0.024 0.000 1.218 316 N HN 0.780 nan 8.380 nan 0.000 0.488 317 Q N 2.555 122.355 119.800 0.000 0.000 2.342 317 Q HA 0.456 4.796 4.340 -0.000 0.000 0.267 317 Q C -1.494 174.482 176.000 -0.040 0.000 1.038 317 Q CA -0.837 54.953 55.803 -0.021 0.000 0.832 317 Q CB 1.489 30.207 28.738 -0.032 0.000 1.323 317 Q HN 0.481 nan 8.270 nan 0.000 0.448 318 L N 3.422 124.617 121.223 -0.047 0.000 2.313 318 L HA 0.406 4.746 4.340 -0.000 0.000 0.283 318 L C -1.198 175.621 176.870 -0.086 0.000 1.013 318 L CA -0.437 54.367 54.840 -0.059 0.000 0.816 318 L CB 1.530 43.566 42.059 -0.038 0.000 1.236 318 L HN 0.580 nan 8.230 nan 0.000 0.419 319 L N 6.923 128.053 121.223 -0.155 0.000 2.289 319 L HA 0.569 4.909 4.340 -0.000 0.000 0.285 319 L C -1.889 174.987 176.870 0.011 0.000 1.049 319 L CA -1.748 52.981 54.840 -0.185 0.000 0.804 319 L CB 0.950 42.652 42.059 -0.595 0.000 1.195 319 L HN 0.427 nan 8.230 nan 0.000 0.428 320 P HA 0.209 nan 4.420 nan 0.000 0.270 320 P C -0.813 176.584 177.300 0.162 0.000 1.223 320 P CA -0.058 63.089 63.100 0.079 0.000 0.785 320 P CB 1.313 33.032 31.700 0.032 0.000 0.923 321 V N -2.089 117.860 119.914 0.059 0.000 3.167 321 V HA 0.926 5.046 4.120 -0.000 0.000 0.310 321 V C -0.642 175.398 176.094 -0.089 0.000 1.207 321 V CA -0.846 61.427 62.300 -0.045 0.000 1.059 321 V CB 1.559 33.322 31.823 -0.100 0.000 1.079 321 V HN 0.890 nan 8.190 nan 0.000 0.446 322 S N 0.853 116.459 115.700 -0.156 0.000 2.588 322 S HA 0.737 5.207 4.470 -0.000 0.000 0.269 322 S C -1.432 173.066 174.600 -0.170 0.000 1.157 322 S CA -0.700 57.419 58.200 -0.134 0.000 0.824 322 S CB 1.548 64.686 63.200 -0.103 0.000 1.126 322 S HN 1.799 nan 8.310 nan 0.000 0.464 323 L N 1.838 122.974 121.223 -0.145 0.000 2.292 323 L HA 0.735 5.075 4.340 -0.000 0.000 0.284 323 L C -1.093 175.680 176.870 -0.162 0.000 1.065 323 L CA -0.265 54.472 54.840 -0.172 0.000 0.806 323 L CB 1.228 43.179 42.059 -0.180 0.000 1.175 323 L HN 0.646 nan 8.230 nan 0.000 0.431 324 V N 5.715 125.526 119.914 -0.171 0.000 2.304 324 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 324 V C 0.021 176.031 176.094 -0.140 0.000 1.018 324 V CA -0.853 61.364 62.300 -0.138 0.000 0.814 324 V CB 0.694 32.441 31.823 -0.127 0.000 1.021 324 V HN 0.658 nan 8.190 nan 0.000 0.440 325 K N 4.543 124.863 120.400 -0.133 0.000 2.349 325 K HA 0.414 4.734 4.320 -0.000 0.000 0.289 325 K C 0.087 176.658 176.600 -0.048 0.000 1.064 325 K CA -0.197 56.023 56.287 -0.110 0.000 0.947 325 K CB 1.256 33.711 32.500 -0.074 0.000 1.007 325 K HN 0.465 nan 8.250 nan 0.000 0.478 326 R N 1.424 121.908 120.500 -0.027 0.000 2.618 326 R HA 0.284 4.624 4.340 -0.000 0.000 0.108 326 R C 0.464 176.779 176.300 0.025 0.000 1.220 326 R CA -0.198 55.899 56.100 -0.006 0.000 1.020 326 R CB 0.356 30.649 30.300 -0.013 0.000 0.950 326 R HN 0.197 nan 8.270 nan 0.000 0.397 327 K N 0.281 120.702 120.400 0.034 0.000 2.413 327 K HA 0.163 4.483 4.320 -0.000 0.000 0.204 327 K C 0.697 177.331 176.600 0.056 0.000 1.041 327 K CA 0.432 56.746 56.287 0.046 0.000 1.082 327 K CB 1.247 33.771 32.500 0.039 0.000 0.871 327 K HN 0.656 nan 8.250 nan 0.000 0.535 328 T N -1.173 113.418 114.554 0.062 0.000 3.100 328 T HA -0.013 4.337 4.350 -0.000 0.000 0.253 328 T C 0.926 175.663 174.700 0.061 0.000 1.118 328 T CA 0.050 62.186 62.100 0.060 0.000 1.058 328 T CB -0.291 68.615 68.868 0.063 0.000 0.953 328 T HN 0.096 nan 8.240 nan 0.000 0.515 329 T N 0.964 115.577 114.554 0.098 0.000 2.963 329 T HA 0.745 5.095 4.350 -0.000 0.000 0.343 329 T C -0.456 174.319 174.700 0.124 0.000 1.146 329 T CA -0.852 61.325 62.100 0.128 0.000 1.016 329 T CB 0.374 69.417 68.868 0.291 0.000 1.046 329 T HN 0.280 nan 8.240 nan 0.000 0.496 330 L N 0.000 121.288 121.223 0.108 0.000 2.949 330 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 330 L CA 0.000 54.891 54.840 0.085 0.000 0.813 330 L CB 0.000 42.095 42.059 0.060 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502