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 2nu7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAVEGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.160 176.300 -0.234 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 N N 2.096 120.592 118.700 -0.340 0.000 2.515 2 N HA 0.758 5.499 4.740 0.000 0.000 0.279 2 N C -1.249 173.785 175.510 -0.793 0.000 1.164 2 N CA -0.280 52.417 53.050 -0.588 0.000 0.982 2 N CB 1.499 39.530 38.487 -0.760 0.000 1.170 2 N HN 0.657 nan 8.380 nan 0.000 0.474 3 L N 0.755 121.588 121.223 -0.650 0.000 2.322 3 L HA 0.358 4.698 4.340 0.000 0.000 0.269 3 L C 0.540 177.156 176.870 -0.423 0.000 1.012 3 L CA -0.912 53.645 54.840 -0.472 0.000 0.815 3 L CB 1.201 43.059 42.059 -0.334 0.000 1.295 3 L HN 0.356 nan 8.230 nan 0.000 0.438 4 H N 0.761 119.745 119.070 -0.143 0.000 2.607 4 H HA 0.007 4.563 4.556 0.000 0.000 0.367 4 H C 0.532 175.741 175.328 -0.199 0.000 1.181 4 H CA 0.104 56.123 56.048 -0.048 0.000 1.402 4 H CB 1.483 31.204 29.762 -0.069 0.000 1.474 4 H HN 0.705 nan 8.280 nan 0.000 0.596 5 E N 2.166 122.425 120.200 0.098 0.000 2.085 5 E HA -0.257 4.093 4.350 0.000 0.000 0.194 5 E C 1.583 178.165 176.600 -0.031 0.000 0.994 5 E CA 1.610 58.014 56.400 0.008 0.000 0.801 5 E CB -0.214 29.532 29.700 0.077 0.000 0.743 5 E HN 0.735 nan 8.360 nan 0.000 0.453 6 Y N 0.239 120.537 120.300 -0.003 0.000 2.352 6 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 6 Y C 1.955 177.813 175.900 -0.070 0.000 1.136 6 Y CA 1.183 59.258 58.100 -0.042 0.000 1.227 6 Y CB -0.487 37.955 38.460 -0.030 0.000 0.991 6 Y HN 0.018 nan 8.280 nan 0.000 0.545 7 Q N 0.807 120.169 119.800 -0.729 0.000 2.137 7 Q HA 0.020 4.360 4.340 0.000 0.000 0.198 7 Q C 2.605 178.355 176.000 -0.416 0.000 0.960 7 Q CA 0.987 56.442 55.803 -0.579 0.000 0.847 7 Q CB -0.211 28.165 28.738 -0.603 0.000 0.915 7 Q HN 0.649 nan 8.270 nan 0.000 0.448 8 A N 1.716 124.254 122.820 -0.470 0.000 1.902 8 A HA -0.212 4.108 4.320 0.000 0.000 0.217 8 A C 1.908 178.830 177.584 -1.103 0.000 1.181 8 A CA 1.476 53.069 52.037 -0.740 0.000 0.623 8 A CB -0.261 18.343 19.000 -0.660 0.000 0.818 8 A HN 0.154 nan 8.150 nan 0.000 0.443 9 K N -0.551 119.469 120.400 -0.633 0.000 2.097 9 K HA -0.153 4.167 4.320 0.000 0.000 0.206 9 K C 2.350 178.856 176.600 -0.157 0.000 1.049 9 K CA 1.518 57.603 56.287 -0.337 0.000 0.933 9 K CB -0.186 32.273 32.500 -0.067 0.000 0.717 9 K HN 0.601 nan 8.250 nan 0.000 0.442 10 Q N 0.729 120.448 119.800 -0.136 0.000 2.050 10 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 10 Q C 2.225 178.212 176.000 -0.021 0.000 0.980 10 Q CA 1.263 57.043 55.803 -0.038 0.000 0.840 10 Q CB -0.141 28.584 28.738 -0.020 0.000 0.898 10 Q HN 0.306 nan 8.270 nan 0.000 0.424 11 L N -0.161 120.998 121.223 -0.106 0.000 2.012 11 L HA -0.227 4.113 4.340 0.000 0.000 0.210 11 L C 2.318 179.338 176.870 0.250 0.000 1.073 11 L CA 1.078 55.936 54.840 0.031 0.000 0.748 11 L CB -0.421 41.583 42.059 -0.092 0.000 0.891 11 L HN 0.233 nan 8.230 nan 0.000 0.431 12 F N 0.091 120.069 119.950 0.048 0.000 2.069 12 F HA -0.244 4.284 4.527 0.000 0.000 0.298 12 F C 2.701 178.552 175.800 0.084 0.000 1.113 12 F CA 0.989 59.017 58.000 0.045 0.000 1.214 12 F CB -1.577 37.420 39.000 -0.005 0.000 0.978 12 F HN 0.064 nan 8.300 nan 0.000 0.474 13 A N 0.252 123.222 122.820 0.251 0.000 1.917 13 A HA -0.238 4.082 4.320 0.000 0.000 0.219 13 A C 2.348 180.001 177.584 0.115 0.000 1.182 13 A CA 1.829 53.951 52.037 0.142 0.000 0.633 13 A CB -0.826 18.224 19.000 0.084 0.000 0.819 13 A HN 0.360 nan 8.150 nan 0.000 0.448 14 R N -2.374 118.200 120.500 0.124 0.000 2.193 14 R HA -0.116 4.224 4.340 0.000 0.000 0.229 14 R C 0.609 176.873 176.300 -0.061 0.000 1.110 14 R CA 1.299 57.415 56.100 0.027 0.000 0.988 14 R CB -0.258 30.053 30.300 0.020 0.000 0.871 14 R HN 0.673 nan 8.270 nan 0.000 0.458 15 Y N -0.529 119.796 120.300 0.042 0.000 2.571 15 Y HA 0.239 4.789 4.550 0.000 0.000 0.275 15 Y C 1.287 177.187 175.900 -0.000 0.000 1.179 15 Y CA 0.156 58.267 58.100 0.019 0.000 1.242 15 Y CB 0.880 39.355 38.460 0.026 0.000 1.126 15 Y HN 0.198 nan 8.280 nan 0.000 0.524 16 G N 0.721 109.583 108.800 0.104 0.000 2.179 16 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 16 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 16 G C 0.012 174.938 174.900 0.044 0.000 1.010 16 G CA 0.175 45.308 45.100 0.055 0.000 0.736 16 G HN 0.295 nan 8.290 nan 0.000 0.513 17 L N 0.981 122.244 121.223 0.067 0.000 2.379 17 L HA 0.528 4.868 4.340 0.000 0.000 0.269 17 L C -1.543 175.340 176.870 0.021 0.000 1.084 17 L CA -2.140 52.692 54.840 -0.014 0.000 0.802 17 L CB 1.280 43.270 42.059 -0.115 0.000 1.175 17 L HN -0.009 nan 8.230 nan 0.000 0.448 18 P HA 0.415 nan 4.420 nan 0.000 0.293 18 P C -1.380 175.943 177.300 0.037 0.000 1.300 18 P CA -0.248 62.858 63.100 0.010 0.000 0.792 18 P CB 1.896 33.589 31.700 -0.011 0.000 0.925 19 A N 4.809 127.669 122.820 0.066 0.000 2.556 19 A HA 0.791 5.111 4.320 0.000 0.000 0.294 19 A C -2.827 174.780 177.584 0.038 0.000 1.091 19 A CA -1.788 50.298 52.037 0.083 0.000 0.704 19 A CB 0.462 19.549 19.000 0.146 0.000 1.300 19 A HN 0.309 nan 8.150 nan 0.000 0.406 20 P HA 0.272 nan 4.420 nan 0.000 0.269 20 P C -0.409 176.870 177.300 -0.034 0.000 1.217 20 P CA -0.278 62.823 63.100 0.002 0.000 0.783 20 P CB 0.345 32.049 31.700 0.007 0.000 0.898 21 V N 1.494 121.379 119.914 -0.048 0.000 2.572 21 V HA 0.512 4.632 4.120 0.000 0.000 0.291 21 V C 1.008 176.974 176.094 -0.213 0.000 1.039 21 V CA 1.076 63.302 62.300 -0.123 0.000 1.055 21 V CB 0.030 31.822 31.823 -0.051 0.000 0.969 21 V HN 0.903 nan 8.190 nan 0.000 0.482 22 G N 3.927 112.448 108.800 -0.465 0.000 2.601 22 G HA2 0.629 4.589 3.960 0.000 0.000 0.291 22 G HA3 0.629 4.589 3.960 0.000 0.000 0.291 22 G C -2.233 172.161 174.900 -0.844 0.000 1.456 22 G CA -0.513 44.294 45.100 -0.489 0.000 0.804 22 G HN 0.357 nan 8.290 nan 0.000 0.499 23 Y N -0.408 119.891 120.300 -0.001 0.000 2.492 23 Y HA 0.698 5.248 4.550 0.000 0.000 0.346 23 Y C 0.424 176.266 175.900 -0.096 0.000 0.997 23 Y CA -0.895 57.182 58.100 -0.038 0.000 1.025 23 Y CB 2.527 40.959 38.460 -0.046 0.000 1.263 23 Y HN 0.845 nan 8.280 nan 0.000 0.454 24 A N 2.064 124.860 122.820 -0.040 0.000 2.276 24 A HA 0.678 4.998 4.320 0.000 0.000 0.300 24 A C -0.870 176.595 177.584 -0.199 0.000 1.235 24 A CA -0.363 51.488 52.037 -0.309 0.000 0.867 24 A CB -0.320 18.164 19.000 -0.860 0.000 1.137 24 A HN 0.809 nan 8.150 nan 0.000 0.527 25 C N 1.666 120.872 119.300 -0.157 0.000 2.455 25 C HA 0.638 5.098 4.460 0.000 0.000 0.320 25 C C 1.641 176.569 174.990 -0.104 0.000 1.226 25 C CA 0.107 59.065 59.018 -0.100 0.000 1.569 25 C CB 1.287 28.999 27.740 -0.046 0.000 2.200 25 C HN 0.934 nan 8.230 nan 0.000 0.491 26 T N -2.297 112.205 114.554 -0.087 0.000 3.040 26 T HA 0.194 4.544 4.350 0.000 0.000 0.250 26 T C 0.467 175.141 174.700 -0.042 0.000 1.058 26 T CA 0.393 62.451 62.100 -0.069 0.000 0.988 26 T CB -0.174 68.655 68.868 -0.065 0.000 0.993 26 T HN 0.857 nan 8.240 nan 0.000 0.519 27 T N -1.694 112.838 114.554 -0.038 0.000 2.903 27 T HA 0.550 4.900 4.350 0.000 0.000 0.299 27 T C -2.685 172.003 174.700 -0.020 0.000 1.093 27 T CA -1.783 60.300 62.100 -0.027 0.000 1.002 27 T CB 2.150 70.999 68.868 -0.032 0.000 1.127 27 T HN -0.343 nan 8.240 nan 0.000 0.488 28 P HA -0.046 nan 4.420 nan 0.000 0.218 28 P C 1.589 178.875 177.300 -0.023 0.000 1.148 28 P CA 0.734 63.831 63.100 -0.004 0.000 0.822 28 P CB 0.129 31.826 31.700 -0.004 0.000 0.784 29 R N 0.426 120.906 120.500 -0.033 0.000 2.081 29 R HA -0.160 4.180 4.340 0.000 0.000 0.235 29 R C 2.006 178.270 176.300 -0.060 0.000 1.131 29 R CA 1.612 57.685 56.100 -0.045 0.000 0.960 29 R CB -0.405 29.869 30.300 -0.042 0.000 0.856 29 R HN 0.167 nan 8.270 nan 0.000 0.436 30 E N -0.245 119.921 120.200 -0.058 0.000 2.072 30 E HA -0.154 4.196 4.350 0.000 0.000 0.191 30 E C 1.931 178.485 176.600 -0.076 0.000 0.985 30 E CA 1.114 57.470 56.400 -0.074 0.000 0.801 30 E CB -0.069 29.591 29.700 -0.067 0.000 0.750 30 E HN 0.491 nan 8.360 nan 0.000 0.452 31 A N 1.882 124.671 122.820 -0.052 0.000 1.933 31 A HA -0.249 4.072 4.320 0.000 0.000 0.218 31 A C 2.048 179.570 177.584 -0.104 0.000 1.175 31 A CA 1.777 53.787 52.037 -0.045 0.000 0.628 31 A CB -0.572 18.436 19.000 0.013 0.000 0.814 31 A HN 0.414 nan 8.150 nan 0.000 0.444 32 E N -0.136 120.001 120.200 -0.105 0.000 2.152 32 E HA -0.183 4.167 4.350 0.000 0.000 0.192 32 E C 1.575 178.057 176.600 -0.197 0.000 0.983 32 E CA 1.210 57.514 56.400 -0.160 0.000 0.818 32 E CB -0.392 29.244 29.700 -0.108 0.000 0.758 32 E HN 0.713 nan 8.360 nan 0.000 0.467 33 E N 0.777 120.888 120.200 -0.149 0.000 2.208 33 E HA -0.068 4.282 4.350 0.000 0.000 0.193 33 E C 2.045 178.541 176.600 -0.175 0.000 0.988 33 E CA 0.734 57.045 56.400 -0.149 0.000 0.828 33 E CB -0.028 29.598 29.700 -0.124 0.000 0.763 33 E HN 0.437 nan 8.360 nan 0.000 0.478 34 A N 1.445 124.163 122.820 -0.171 0.000 1.972 34 A HA -0.118 4.202 4.320 0.000 0.000 0.219 34 A C 2.365 179.867 177.584 -0.136 0.000 1.169 34 A CA 1.431 53.399 52.037 -0.115 0.000 0.635 34 A CB -0.520 18.492 19.000 0.021 0.000 0.810 34 A HN 0.299 nan 8.150 nan 0.000 0.446 35 A N -0.474 122.110 122.820 -0.393 0.000 1.873 35 A HA -0.176 4.144 4.320 0.000 0.000 0.218 35 A C 2.471 179.912 177.584 -0.239 0.000 1.193 35 A CA 2.327 53.872 52.037 -0.819 0.000 0.629 35 A CB -1.048 17.129 19.000 -1.372 0.000 0.826 35 A HN 0.448 nan 8.150 nan 0.000 0.447 36 S N -0.567 115.049 115.700 -0.140 0.000 2.402 36 S HA -0.113 4.357 4.470 0.000 0.000 0.229 36 S C 1.900 176.536 174.600 0.061 0.000 1.021 36 S CA 1.570 59.781 58.200 0.019 0.000 0.974 36 S CB -0.216 62.976 63.200 -0.014 0.000 0.800 36 S HN 0.654 nan 8.310 nan 0.000 0.484 37 K N 0.858 121.269 120.400 0.019 0.000 2.097 37 K HA 0.061 4.381 4.320 0.000 0.000 0.205 37 K C 1.777 178.505 176.600 0.213 0.000 1.050 37 K CA 1.057 57.378 56.287 0.057 0.000 0.938 37 K CB -0.217 32.217 32.500 -0.110 0.000 0.718 37 K HN 0.345 nan 8.250 nan 0.000 0.442 38 I N 0.105 120.840 120.570 0.275 0.000 2.353 38 I HA -0.108 4.062 4.170 0.000 0.000 0.248 38 I C 1.367 177.657 176.117 0.289 0.000 1.119 38 I CA 0.894 62.385 61.300 0.319 0.000 1.417 38 I CB -0.214 38.014 38.000 0.379 0.000 1.078 38 I HN 0.414 nan 8.210 nan 0.000 0.421 39 G N 0.144 109.148 108.800 0.339 0.000 2.358 39 G HA2 0.014 3.974 3.960 0.000 0.000 0.198 39 G HA3 0.014 3.974 3.960 0.000 0.000 0.198 39 G C -0.520 174.586 174.900 0.343 0.000 1.220 39 G CA -0.374 44.886 45.100 0.267 0.000 1.187 39 G HN 0.449 nan 8.290 nan 0.000 0.544 40 A N 0.624 123.520 122.820 0.127 0.000 2.488 40 A HA 0.659 4.979 4.320 0.000 0.000 0.249 40 A C 1.372 178.718 177.584 -0.397 0.000 1.083 40 A CA 1.467 53.483 52.037 -0.034 0.000 0.768 40 A CB -0.042 18.919 19.000 -0.065 0.000 1.017 40 A HN 2.340 nan 8.150 nan 0.000 0.496 41 G N 2.137 110.381 108.800 -0.926 0.000 2.583 41 G HA2 0.446 4.406 3.960 0.000 0.000 0.275 41 G HA3 0.446 4.406 3.960 0.000 0.000 0.275 41 G C -1.851 172.554 174.900 -0.825 0.000 1.342 41 G CA -0.587 43.385 45.100 -1.881 0.000 1.030 41 G HN 0.685 nan 8.290 nan 0.000 0.520 42 P HA 0.226 nan 4.420 nan 0.000 0.277 42 P C -0.801 176.045 177.300 -0.756 0.000 1.271 42 P CA -0.223 62.443 63.100 -0.724 0.000 0.795 42 P CB 0.973 32.498 31.700 -0.292 0.000 1.101 43 W N -1.119 120.167 121.300 -0.024 0.000 2.761 43 W HA 0.375 5.035 4.660 0.000 0.000 0.340 43 W C -1.031 175.447 176.519 -0.068 0.000 1.072 43 W CA -0.650 56.675 57.345 -0.033 0.000 1.215 43 W CB 2.027 31.474 29.460 -0.021 0.000 1.420 43 W HN -0.058 nan 8.180 nan 0.000 0.519 44 V N 3.495 123.494 119.914 0.141 0.000 2.407 44 V HA 0.277 4.397 4.120 0.000 0.000 0.278 44 V C 0.100 176.177 176.094 -0.028 0.000 1.037 44 V CA -0.775 61.535 62.300 0.016 0.000 0.900 44 V CB 0.914 32.739 31.823 0.004 0.000 0.983 44 V HN 0.316 nan 8.190 nan 0.000 0.459 45 V N 2.867 122.663 119.914 -0.197 0.000 2.448 45 V HA 0.736 4.856 4.120 0.000 0.000 0.295 45 V C -0.573 175.309 176.094 -0.353 0.000 1.025 45 V CA -0.831 61.280 62.300 -0.315 0.000 0.859 45 V CB 1.369 32.833 31.823 -0.599 0.000 0.988 45 V HN 0.884 nan 8.190 nan 0.000 0.431 46 K N 4.131 124.492 120.400 -0.064 0.000 2.471 46 K HA 0.578 4.898 4.320 0.000 0.000 0.252 46 K C -1.006 175.661 176.600 0.113 0.000 0.938 46 K CA -0.459 55.847 56.287 0.032 0.000 0.796 46 K CB 2.006 34.512 32.500 0.011 0.000 1.161 46 K HN 0.757 nan 8.250 nan 0.000 0.425 47 C N 2.780 122.136 119.300 0.094 0.000 2.642 47 C HA 0.035 4.495 4.460 0.000 0.000 0.420 47 C C 0.415 175.385 174.990 -0.034 0.000 1.349 47 C CA -0.309 58.676 59.018 -0.054 0.000 1.821 47 C CB -0.415 27.111 27.740 -0.358 0.000 2.637 47 C HN 0.580 nan 8.230 nan 0.000 0.605 48 Q N 2.672 122.448 119.800 -0.041 0.000 2.430 48 Q HA 0.513 4.853 4.340 0.000 0.000 0.245 48 Q C -0.239 175.799 176.000 0.062 0.000 1.021 48 Q CA 0.003 55.808 55.803 0.004 0.000 0.867 48 Q CB 1.167 29.826 28.738 -0.132 0.000 1.210 48 Q HN 0.735 nan 8.270 nan 0.000 0.487 49 V N -1.118 118.908 119.914 0.186 0.000 2.962 49 V HA 0.402 4.522 4.120 0.000 0.000 0.313 49 V C 0.806 177.028 176.094 0.213 0.000 1.099 49 V CA -0.787 61.624 62.300 0.185 0.000 0.971 49 V CB 1.787 33.626 31.823 0.027 0.000 1.028 49 V HN 0.794 nan 8.190 nan 0.000 0.430 50 H N 1.740 120.802 119.070 -0.013 0.000 2.353 50 H HA 0.196 4.752 4.556 0.000 0.000 0.300 50 H C 1.595 176.871 175.328 -0.086 0.000 1.090 50 H CA 0.944 56.918 56.048 -0.122 0.000 1.327 50 H CB 0.263 29.910 29.762 -0.192 0.000 1.383 50 H HN 0.944 nan 8.280 nan 0.000 0.508 51 A N 1.305 124.152 122.820 0.046 0.000 2.466 51 A HA 0.316 4.636 4.320 0.000 0.000 0.238 51 A C 1.062 178.595 177.584 -0.084 0.000 1.074 51 A CA 0.396 52.402 52.037 -0.051 0.000 0.774 51 A CB -0.013 18.933 19.000 -0.090 0.000 1.015 51 A HN 0.412 nan 8.150 nan 0.000 0.498 52 G N -0.871 107.838 108.800 -0.151 0.000 2.525 52 G HA2 0.545 4.505 3.960 0.000 0.000 0.287 52 G HA3 0.545 4.505 3.960 0.000 0.000 0.287 52 G C 1.036 175.784 174.900 -0.253 0.000 1.350 52 G CA -0.071 44.944 45.100 -0.142 0.000 1.039 52 G HN 2.282 nan 8.290 nan 0.000 0.513 53 G N -1.300 107.417 108.800 -0.138 0.000 2.160 53 G HA2 -0.274 3.687 3.960 0.000 0.000 0.251 53 G HA3 -0.274 3.687 3.960 0.000 0.000 0.251 53 G C 1.210 176.103 174.900 -0.012 0.000 1.008 53 G CA 0.837 45.910 45.100 -0.044 0.000 0.724 53 G HN 0.707 nan 8.290 nan 0.000 0.514 54 R N -0.124 120.356 120.500 -0.033 0.000 2.115 54 R HA 0.072 4.412 4.340 0.000 0.000 0.226 54 R C 2.967 179.262 176.300 -0.008 0.000 1.100 54 R CA 1.304 57.373 56.100 -0.053 0.000 0.980 54 R CB -0.363 29.897 30.300 -0.067 0.000 0.875 54 R HN 0.413 nan 8.270 nan 0.000 0.445 55 G N 1.741 110.561 108.800 0.034 0.000 2.421 55 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 55 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 55 G C 1.217 176.166 174.900 0.081 0.000 1.171 55 G CA 0.518 45.653 45.100 0.057 0.000 0.775 55 G HN 0.200 nan 8.290 nan 0.000 0.543 56 K N 0.762 121.223 120.400 0.102 0.000 2.365 56 K HA 0.134 4.454 4.320 0.000 0.000 0.199 56 K C 2.306 178.976 176.600 0.116 0.000 1.045 56 K CA 0.733 57.088 56.287 0.115 0.000 0.962 56 K CB 0.081 32.666 32.500 0.143 0.000 0.759 56 K HN 0.312 nan 8.250 nan 0.000 0.469 57 A N 0.397 123.275 122.820 0.096 0.000 2.275 57 A HA 0.284 4.604 4.320 0.000 0.000 0.212 57 A C 1.323 178.994 177.584 0.145 0.000 1.201 57 A CA 0.686 52.783 52.037 0.101 0.000 0.843 57 A CB 0.008 19.034 19.000 0.042 0.000 0.873 57 A HN 0.355 nan 8.150 nan 0.000 0.492 58 G N -1.881 107.008 108.800 0.150 0.000 2.175 58 G HA2 -0.151 3.809 3.960 0.000 0.000 0.244 58 G HA3 -0.151 3.809 3.960 0.000 0.000 0.244 58 G C 1.038 176.089 174.900 0.251 0.000 0.982 58 G CA 0.273 45.534 45.100 0.268 0.000 0.641 58 G HN 1.311 nan 8.290 nan 0.000 0.527 59 G N -0.746 108.020 108.800 -0.056 0.000 3.181 59 G HA2 0.458 4.418 3.960 0.000 0.000 0.219 59 G HA3 0.458 4.418 3.960 0.000 0.000 0.219 59 G C 0.147 175.096 174.900 0.083 0.000 1.182 59 G CA 0.846 45.799 45.100 -0.245 0.000 0.791 59 G HN 1.108 nan 8.290 nan 0.000 0.537 60 V N 0.781 120.755 119.914 0.101 0.000 2.612 60 V HA 0.504 4.624 4.120 0.000 0.000 0.301 60 V C -1.030 175.050 176.094 -0.024 0.000 1.059 60 V CA -0.991 61.309 62.300 0.001 0.000 0.886 60 V CB 2.070 33.894 31.823 0.002 0.000 1.007 60 V HN -0.000 nan 8.190 nan 0.000 0.426 61 K N 3.045 123.322 120.400 -0.205 0.000 2.477 61 K HA 0.715 5.035 4.320 0.000 0.000 0.255 61 K C -1.313 175.196 176.600 -0.152 0.000 0.952 61 K CA -0.764 55.435 56.287 -0.147 0.000 0.826 61 K CB 2.952 35.359 32.500 -0.154 0.000 1.331 61 K HN 0.339 nan 8.250 nan 0.000 0.437 62 V N 2.359 122.239 119.914 -0.057 0.000 2.347 62 V HA 0.365 4.485 4.120 0.000 0.000 0.280 62 V C 0.020 176.114 176.094 0.001 0.000 1.021 62 V CA -0.860 61.422 62.300 -0.030 0.000 0.847 62 V CB 1.288 33.097 31.823 -0.023 0.000 0.990 62 V HN 0.561 nan 8.190 nan 0.000 0.444 63 V N 2.525 122.467 119.914 0.047 0.000 3.019 63 V HA 0.720 4.840 4.120 0.000 0.000 0.317 63 V C 0.183 176.374 176.094 0.162 0.000 1.094 63 V CA -0.678 61.687 62.300 0.109 0.000 1.000 63 V CB 2.219 34.120 31.823 0.130 0.000 1.060 63 V HN 0.805 nan 8.190 nan 0.000 0.443 64 N N 0.136 118.930 118.700 0.157 0.000 2.197 64 N HA 0.270 5.010 4.740 0.000 0.000 0.228 64 N C -0.060 175.652 175.510 0.336 0.000 1.212 64 N CA 0.287 53.392 53.050 0.093 0.000 0.883 64 N CB 0.547 39.020 38.487 -0.022 0.000 1.107 64 N HN 0.988 nan 8.380 nan 0.000 0.519 65 S N -1.151 114.823 115.700 0.456 0.000 2.540 65 S HA 0.405 4.875 4.470 0.000 0.000 0.275 65 S C 0.370 175.096 174.600 0.209 0.000 1.123 65 S CA -0.916 57.513 58.200 0.382 0.000 0.907 65 S CB 2.306 65.617 63.200 0.186 0.000 1.081 65 S HN 0.016 nan 8.310 nan 0.000 0.476 66 K N 0.985 121.407 120.400 0.036 0.000 2.113 66 K HA -0.176 4.144 4.320 0.000 0.000 0.208 66 K C 1.247 177.819 176.600 -0.047 0.000 1.047 66 K CA 2.049 58.245 56.287 -0.152 0.000 0.928 66 K CB -0.228 32.190 32.500 -0.137 0.000 0.716 66 K HN 0.642 nan 8.250 nan 0.000 0.446 67 E N 0.927 121.137 120.200 0.017 0.000 2.106 67 E HA -0.152 4.198 4.350 0.000 0.000 0.192 67 E C 1.530 178.164 176.600 0.056 0.000 0.984 67 E CA 1.172 57.590 56.400 0.030 0.000 0.806 67 E CB -0.141 29.582 29.700 0.039 0.000 0.750 67 E HN 0.234 nan 8.360 nan 0.000 0.458 68 D N 0.021 120.473 120.400 0.086 0.000 2.149 68 D HA -0.048 4.592 4.640 0.000 0.000 0.201 68 D C 1.942 178.327 176.300 0.141 0.000 0.972 68 D CA 0.614 54.686 54.000 0.120 0.000 0.835 68 D CB -0.098 40.786 40.800 0.140 0.000 0.966 68 D HN 0.173 nan 8.370 nan 0.000 0.476 69 I N 0.673 121.295 120.570 0.087 0.000 2.142 69 I HA -0.286 3.884 4.170 0.000 0.000 0.240 69 I C 2.591 178.784 176.117 0.127 0.000 1.078 69 I CA 1.025 62.370 61.300 0.074 0.000 1.343 69 I CB -0.194 37.759 38.000 -0.078 0.000 1.046 69 I HN -0.051 nan 8.210 nan 0.000 0.405 70 R N 1.569 122.101 120.500 0.054 0.000 2.083 70 R HA -0.207 4.133 4.340 0.000 0.000 0.237 70 R C 2.340 178.685 176.300 0.075 0.000 1.137 70 R CA 1.974 58.102 56.100 0.047 0.000 0.951 70 R CB -0.475 29.829 30.300 0.007 0.000 0.851 70 R HN 0.333 nan 8.270 nan 0.000 0.434 71 A N 0.170 123.042 122.820 0.086 0.000 1.908 71 A HA -0.196 4.124 4.320 0.000 0.000 0.218 71 A C 2.122 179.766 177.584 0.099 0.000 1.181 71 A CA 1.543 53.622 52.037 0.070 0.000 0.627 71 A CB -0.910 18.136 19.000 0.076 0.000 0.818 71 A HN 0.582 nan 8.150 nan 0.000 0.445 72 F N 0.762 120.743 119.950 0.052 0.000 2.113 72 F HA -0.017 4.510 4.527 0.000 0.000 0.297 72 F C 2.564 178.458 175.800 0.158 0.000 1.103 72 F CA 1.327 59.404 58.000 0.128 0.000 1.248 72 F CB -0.448 38.657 39.000 0.176 0.000 0.999 72 F HN 0.252 nan 8.300 nan 0.000 0.475 73 A N 0.013 122.992 122.820 0.265 0.000 1.883 73 A HA -0.253 4.067 4.320 0.000 0.000 0.217 73 A C 2.130 179.716 177.584 0.004 0.000 1.186 73 A CA 2.041 54.160 52.037 0.137 0.000 0.624 73 A CB -1.059 18.015 19.000 0.123 0.000 0.822 73 A HN 0.560 nan 8.150 nan 0.000 0.444 74 E N -0.796 119.393 120.200 -0.018 0.000 2.118 74 E HA -0.235 4.115 4.350 0.000 0.000 0.195 74 E C 1.989 178.499 176.600 -0.150 0.000 0.992 74 E CA 1.274 57.635 56.400 -0.065 0.000 0.804 74 E CB -0.165 29.504 29.700 -0.052 0.000 0.741 74 E HN 0.701 nan 8.360 nan 0.000 0.458 75 N N -0.635 117.912 118.700 -0.256 0.000 2.188 75 N HA -0.148 4.592 4.740 0.000 0.000 0.184 75 N C 1.097 176.231 175.510 -0.626 0.000 1.018 75 N CA 1.305 54.053 53.050 -0.503 0.000 0.858 75 N CB -0.014 38.041 38.487 -0.720 0.000 0.989 75 N HN 0.201 nan 8.380 nan 0.000 0.426 76 W N 0.110 121.215 121.300 -0.324 0.000 2.699 76 W HA 0.376 5.036 4.660 0.000 0.000 0.265 76 W C 0.044 176.461 176.519 -0.169 0.000 1.210 76 W CA -0.723 56.450 57.345 -0.288 0.000 1.414 76 W CB -0.097 29.086 29.460 -0.462 0.000 1.043 76 W HN -0.155 nan 8.180 nan 0.000 0.599 77 L N 1.896 123.167 121.223 0.081 0.000 2.667 77 L HA 0.034 4.374 4.340 0.000 0.000 0.278 77 L C 1.502 178.385 176.870 0.022 0.000 1.217 77 L CA 1.408 56.272 54.840 0.040 0.000 0.935 77 L CB -0.394 41.672 42.059 0.011 0.000 1.193 77 L HN 0.529 nan 8.230 nan 0.000 0.493 78 G N 2.293 111.110 108.800 0.029 0.000 2.179 78 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 78 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 78 G C 0.260 175.179 174.900 0.030 0.000 0.977 78 G CA 0.443 45.554 45.100 0.018 0.000 0.641 78 G HN 0.598 nan 8.290 nan 0.000 0.533 79 K N 0.261 120.701 120.400 0.067 0.000 2.139 79 K HA 0.679 5.000 4.320 0.000 0.000 0.243 79 K C 0.301 176.993 176.600 0.155 0.000 0.983 79 K CA -1.010 55.330 56.287 0.088 0.000 0.890 79 K CB 0.720 33.255 32.500 0.059 0.000 1.090 79 K HN 0.202 nan 8.250 nan 0.000 0.445 80 R N 1.944 122.532 120.500 0.148 0.000 2.407 80 R HA 0.305 4.645 4.340 0.000 0.000 0.303 80 R C -0.898 175.526 176.300 0.207 0.000 0.981 80 R CA -0.982 55.197 56.100 0.132 0.000 0.905 80 R CB 0.993 31.341 30.300 0.081 0.000 1.099 80 R HN 0.338 nan 8.270 nan 0.000 0.459 81 L N 3.788 125.076 121.223 0.109 0.000 2.264 81 L HA 0.311 4.652 4.340 0.000 0.000 0.289 81 L C -0.936 175.946 176.870 0.020 0.000 1.044 81 L CA -0.381 54.475 54.840 0.026 0.000 0.807 81 L CB 1.638 43.541 42.059 -0.260 0.000 1.192 81 L HN 0.300 nan 8.230 nan 0.000 0.425 82 V N 4.792 124.747 119.914 0.069 0.000 2.394 82 V HA 0.677 4.797 4.120 0.000 0.000 0.282 82 V C 0.503 176.615 176.094 0.029 0.000 1.031 82 V CA -0.014 62.315 62.300 0.048 0.000 0.881 82 V CB 1.249 33.117 31.823 0.075 0.000 0.982 82 V HN 0.963 nan 8.190 nan 0.000 0.451 83 T N 1.109 115.658 114.554 -0.007 0.000 2.858 83 T HA 0.433 4.783 4.350 0.000 0.000 0.285 83 T C 0.534 175.230 174.700 -0.007 0.000 1.052 83 T CA -0.376 61.710 62.100 -0.023 0.000 1.009 83 T CB 1.320 70.108 68.868 -0.133 0.000 1.241 83 T HN 0.619 nan 8.240 nan 0.000 0.542 84 Y N -0.373 119.940 120.300 0.021 0.000 2.632 84 Y HA 0.320 4.870 4.550 0.000 0.000 0.301 84 Y C 1.679 177.587 175.900 0.015 0.000 1.172 84 Y CA 0.323 58.434 58.100 0.019 0.000 1.328 84 Y CB -0.531 37.939 38.460 0.018 0.000 1.016 84 Y HN 0.603 nan 8.280 nan 0.000 0.529 85 Q N 0.806 120.365 119.800 -0.401 0.000 2.217 85 Q HA 0.170 4.511 4.340 0.000 0.000 0.217 85 Q C 0.200 176.122 176.000 -0.130 0.000 0.844 85 Q CA 0.389 56.008 55.803 -0.307 0.000 0.957 85 Q CB 0.816 29.267 28.738 -0.478 0.000 1.127 85 Q HN 0.571 nan 8.270 nan 0.000 0.503 86 T N -1.902 112.602 114.554 -0.083 0.000 2.938 86 T HA 0.344 4.694 4.350 0.000 0.000 0.285 86 T C -0.058 174.641 174.700 -0.002 0.000 1.028 86 T CA -0.930 61.150 62.100 -0.035 0.000 1.005 86 T CB 1.630 70.482 68.868 -0.026 0.000 1.157 86 T HN 0.015 nan 8.240 nan 0.000 0.550 87 D N -0.032 120.373 120.400 0.009 0.000 2.447 87 D HA 0.377 5.017 4.640 0.000 0.000 0.265 87 D C 1.468 177.786 176.300 0.029 0.000 1.250 87 D CA -0.351 53.662 54.000 0.021 0.000 1.046 87 D CB 0.003 40.816 40.800 0.023 0.000 1.095 87 D HN 0.689 nan 8.370 nan 0.000 0.555 88 A N -0.487 122.354 122.820 0.035 0.000 2.172 88 A HA -0.138 4.182 4.320 0.000 0.000 0.216 88 A C 1.706 179.314 177.584 0.041 0.000 1.154 88 A CA 0.959 53.020 52.037 0.040 0.000 0.701 88 A CB -0.972 18.051 19.000 0.039 0.000 0.789 88 A HN 0.543 nan 8.150 nan 0.000 0.465 89 N N -0.672 118.050 118.700 0.037 0.000 2.422 89 N HA 0.266 5.006 4.740 0.000 0.000 0.181 89 N C 1.040 176.574 175.510 0.040 0.000 1.080 89 N CA 1.105 54.178 53.050 0.039 0.000 0.893 89 N CB 0.067 38.576 38.487 0.037 0.000 0.973 89 N HN 0.614 nan 8.380 nan 0.000 0.456 90 G N 0.098 108.918 108.800 0.034 0.000 2.692 90 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 90 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 90 G C -0.731 174.180 174.900 0.019 0.000 1.340 90 G CA -0.403 44.714 45.100 0.028 0.000 0.896 90 G HN 0.340 nan 8.290 nan 0.000 0.570 91 Q N 0.732 120.539 119.800 0.011 0.000 2.356 91 Q HA 0.510 4.850 4.340 0.000 0.000 0.270 91 Q C -2.347 173.661 176.000 0.013 0.000 1.058 91 Q CA -1.798 54.007 55.803 0.002 0.000 0.802 91 Q CB 3.142 31.869 28.738 -0.018 0.000 1.303 91 Q HN 0.569 nan 8.270 nan 0.000 0.444 92 P HA -0.005 nan 4.420 nan 0.000 0.268 92 P C -0.699 176.611 177.300 0.017 0.000 1.205 92 P CA -0.028 63.088 63.100 0.026 0.000 0.771 92 P CB 0.782 32.494 31.700 0.020 0.000 0.858 93 V N 4.688 124.620 119.914 0.030 0.000 2.318 93 V HA 0.188 4.308 4.120 0.000 0.000 0.271 93 V C 1.154 177.246 176.094 -0.004 0.000 1.030 93 V CA -0.108 62.194 62.300 0.003 0.000 0.844 93 V CB 0.215 32.056 31.823 0.030 0.000 1.015 93 V HN 0.546 nan 8.190 nan 0.000 0.460 94 N N 3.403 122.076 118.700 -0.045 0.000 2.184 94 N HA 0.162 4.902 4.740 0.000 0.000 0.206 94 N C 0.138 175.592 175.510 -0.094 0.000 1.151 94 N CA 0.048 53.069 53.050 -0.049 0.000 0.878 94 N CB 1.426 39.892 38.487 -0.033 0.000 1.014 94 N HN 0.619 nan 8.380 nan 0.000 0.512 95 Q N 0.294 120.011 119.800 -0.139 0.000 2.345 95 Q HA 0.490 4.831 4.340 0.000 0.000 0.275 95 Q C -1.347 174.578 176.000 -0.126 0.000 1.063 95 Q CA -0.386 55.298 55.803 -0.199 0.000 0.819 95 Q CB 2.742 31.241 28.738 -0.398 0.000 1.356 95 Q HN -0.038 nan 8.270 nan 0.000 0.418 96 I N 2.767 123.291 120.570 -0.076 0.000 2.406 96 I HA 0.325 4.495 4.170 0.000 0.000 0.290 96 I C -0.934 175.170 176.117 -0.023 0.000 0.999 96 I CA -0.823 60.498 61.300 0.036 0.000 1.124 96 I CB 1.385 39.477 38.000 0.153 0.000 1.289 96 I HN 0.550 nan 8.210 nan 0.000 0.441 97 L N 8.416 129.638 121.223 -0.003 0.000 2.276 97 L HA 0.483 4.823 4.340 0.000 0.000 0.286 97 L C -0.632 176.244 176.870 0.010 0.000 1.061 97 L CA -0.092 54.739 54.840 -0.015 0.000 0.807 97 L CB 1.284 43.355 42.059 0.021 0.000 1.177 97 L HN 0.294 nan 8.230 nan 0.000 0.429 98 V N 5.988 125.913 119.914 0.018 0.000 2.357 98 V HA 0.541 4.661 4.120 0.000 0.000 0.284 98 V C -0.209 175.911 176.094 0.042 0.000 1.018 98 V CA -0.516 61.805 62.300 0.034 0.000 0.841 98 V CB 1.038 32.876 31.823 0.026 0.000 0.991 98 V HN 0.905 nan 8.190 nan 0.000 0.437 99 E N 3.866 124.105 120.200 0.065 0.000 2.410 99 E HA 0.863 5.213 4.350 0.000 0.000 0.269 99 E C -0.511 176.171 176.600 0.138 0.000 0.937 99 E CA -1.168 55.263 56.400 0.052 0.000 0.793 99 E CB 2.116 31.817 29.700 0.001 0.000 1.314 99 E HN 0.616 nan 8.360 nan 0.000 0.447 100 A N 0.921 123.804 122.820 0.105 0.000 2.483 100 A HA 0.488 4.808 4.320 0.000 0.000 0.238 100 A C 0.419 178.018 177.584 0.025 0.000 1.070 100 A CA 0.232 52.324 52.037 0.091 0.000 0.770 100 A CB 0.002 19.033 19.000 0.052 0.000 1.008 100 A HN 0.723 nan 8.150 nan 0.000 0.497 101 A N 1.823 124.623 122.820 -0.034 0.000 2.425 101 A HA 0.543 4.863 4.320 0.000 0.000 0.242 101 A C 0.549 178.112 177.584 -0.034 0.000 1.077 101 A CA 0.363 52.370 52.037 -0.050 0.000 0.781 101 A CB -0.055 18.880 19.000 -0.109 0.000 1.020 101 A HN 0.877 nan 8.150 nan 0.000 0.494 102 T N 1.689 116.230 114.554 -0.022 0.000 2.841 102 T HA 0.362 4.712 4.350 0.000 0.000 0.283 102 T C -1.120 173.571 174.700 -0.015 0.000 1.000 102 T CA -0.465 61.627 62.100 -0.013 0.000 0.977 102 T CB 1.045 69.913 68.868 0.000 0.000 0.979 102 T HN 0.586 nan 8.240 nan 0.000 0.446 103 D N 3.333 123.724 120.400 -0.015 0.000 2.374 103 D HA 0.228 4.868 4.640 0.000 0.000 0.240 103 D C 0.211 176.509 176.300 -0.003 0.000 1.229 103 D CA -0.011 53.981 54.000 -0.013 0.000 0.895 103 D CB 0.558 41.349 40.800 -0.014 0.000 1.046 103 D HN 0.451 nan 8.370 nan 0.000 0.498 104 I N 1.725 122.295 120.570 0.000 0.000 2.416 104 I HA 0.130 4.300 4.170 0.000 0.000 0.288 104 I C 1.308 177.430 176.117 0.008 0.000 1.051 104 I CA -0.277 61.028 61.300 0.008 0.000 1.375 104 I CB 1.532 39.539 38.000 0.012 0.000 1.407 104 I HN 0.320 nan 8.210 nan 0.000 0.516 105 A N 6.364 129.190 122.820 0.011 0.000 1.942 105 A HA 0.198 4.518 4.320 0.000 0.000 0.209 105 A C 0.841 178.434 177.584 0.015 0.000 1.214 105 A CA 0.664 52.708 52.037 0.011 0.000 0.686 105 A CB 0.383 19.389 19.000 0.010 0.000 0.871 105 A HN 0.695 nan 8.150 nan 0.000 0.460 106 K N 0.150 120.562 120.400 0.020 0.000 2.546 106 K HA 0.402 4.722 4.320 0.000 0.000 0.264 106 K C -1.833 174.787 176.600 0.034 0.000 0.937 106 K CA -0.410 55.891 56.287 0.025 0.000 0.833 106 K CB 1.673 34.186 32.500 0.022 0.000 1.378 106 K HN 0.267 nan 8.250 nan 0.000 0.432 107 E N 3.733 123.957 120.200 0.040 0.000 2.145 107 E HA 0.363 4.713 4.350 0.000 0.000 0.270 107 E C -0.765 175.877 176.600 0.070 0.000 0.906 107 E CA -0.568 55.864 56.400 0.053 0.000 0.761 107 E CB 1.471 31.203 29.700 0.054 0.000 1.116 107 E HN 0.330 nan 8.360 nan 0.000 0.408 108 L N 2.094 123.369 121.223 0.087 0.000 2.271 108 L HA 0.565 4.905 4.340 0.000 0.000 0.265 108 L C -0.937 176.035 176.870 0.169 0.000 1.013 108 L CA -1.282 53.632 54.840 0.123 0.000 0.820 108 L CB 1.032 43.167 42.059 0.126 0.000 1.352 108 L HN 0.508 nan 8.230 nan 0.000 0.443 109 Y N 1.321 121.666 120.300 0.075 0.000 2.376 109 Y HA 0.698 5.248 4.550 0.000 0.000 0.340 109 Y C -1.401 174.576 175.900 0.128 0.000 0.965 109 Y CA -0.923 57.223 58.100 0.077 0.000 1.078 109 Y CB 1.777 40.263 38.460 0.043 0.000 1.193 109 Y HN 0.375 nan 8.280 nan 0.000 0.452 110 L N 5.596 126.635 121.223 -0.307 0.000 2.464 110 L HA 0.969 5.309 4.340 0.000 0.000 0.266 110 L C -0.922 175.743 176.870 -0.342 0.000 0.965 110 L CA -0.090 54.730 54.840 -0.032 0.000 0.833 110 L CB 2.034 44.138 42.059 0.076 0.000 1.296 110 L HN 0.790 nan 8.230 nan 0.000 0.405 111 G N 2.604 111.367 108.800 -0.061 0.000 2.649 111 G HA2 0.927 4.887 3.960 0.000 0.000 0.290 111 G HA3 0.927 4.887 3.960 0.000 0.000 0.290 111 G C -2.141 172.609 174.900 -0.250 0.000 1.426 111 G CA -0.160 44.861 45.100 -0.131 0.000 0.794 111 G HN 1.098 nan 8.290 nan 0.000 0.483 112 A N -1.096 121.506 122.820 -0.364 0.000 2.589 112 A HA 0.975 5.295 4.320 0.000 0.000 0.296 112 A C -0.637 176.833 177.584 -0.190 0.000 1.062 112 A CA -0.038 51.600 52.037 -0.665 0.000 0.686 112 A CB 1.547 19.453 19.000 -1.824 0.000 1.282 112 A HN 2.315 nan 8.150 nan 0.000 0.404 113 V N -1.783 118.020 119.914 -0.184 0.000 3.202 113 V HA 0.835 4.955 4.120 0.000 0.000 0.306 113 V C -0.783 175.301 176.094 -0.017 0.000 1.283 113 V CA -0.934 61.392 62.300 0.043 0.000 1.065 113 V CB 1.364 33.199 31.823 0.020 0.000 1.079 113 V HN 0.954 nan 8.190 nan 0.000 0.448 114 V N 2.268 122.245 119.914 0.105 0.000 2.385 114 V HA 0.337 4.457 4.120 0.000 0.000 0.269 114 V C -0.139 175.965 176.094 0.016 0.000 1.043 114 V CA 0.173 62.506 62.300 0.056 0.000 0.906 114 V CB 0.783 32.675 31.823 0.115 0.000 0.995 114 V HN 1.001 nan 8.190 nan 0.000 0.467 115 D N 5.071 125.466 120.400 -0.009 0.000 2.325 115 D HA 0.169 4.809 4.640 0.000 0.000 0.251 115 D C 1.188 177.492 176.300 0.005 0.000 1.196 115 D CA -0.238 53.760 54.000 -0.004 0.000 0.866 115 D CB 0.969 41.764 40.800 -0.008 0.000 1.101 115 D HN 0.417 nan 8.370 nan 0.000 0.476 116 R N 2.298 122.802 120.500 0.007 0.000 2.193 116 R HA -0.071 4.269 4.340 0.000 0.000 0.213 116 R C 1.901 178.205 176.300 0.008 0.000 1.055 116 R CA 0.375 56.480 56.100 0.009 0.000 0.995 116 R CB -0.056 30.248 30.300 0.006 0.000 0.893 116 R HN 0.354 nan 8.270 nan 0.000 0.459 117 S N 0.905 116.608 115.700 0.005 0.000 2.357 117 S HA -0.103 4.367 4.470 0.000 0.000 0.221 117 S C 1.936 176.542 174.600 0.009 0.000 1.031 117 S CA 1.706 59.909 58.200 0.006 0.000 0.982 117 S CB 0.004 63.206 63.200 0.004 0.000 0.853 117 S HN 0.435 nan 8.310 nan 0.000 0.458 118 S N 0.365 116.071 115.700 0.010 0.000 2.548 118 S HA 0.268 4.738 4.470 0.000 0.000 0.215 118 S C 0.459 175.068 174.600 0.015 0.000 0.976 118 S CA -0.178 58.031 58.200 0.014 0.000 0.908 118 S CB -0.386 62.823 63.200 0.016 0.000 0.781 118 S HN 0.592 nan 8.310 nan 0.000 0.519 119 R N 1.056 121.564 120.500 0.014 0.000 3.264 119 R HA -0.104 4.236 4.340 0.000 0.000 0.251 119 R C -0.854 175.456 176.300 0.017 0.000 0.971 119 R CA 0.461 56.571 56.100 0.017 0.000 0.658 119 R CB -1.518 28.793 30.300 0.019 0.000 1.095 119 R HN 0.363 nan 8.270 nan 0.000 0.443 120 R N -0.548 119.958 120.500 0.009 0.000 2.739 120 R HA 0.368 4.708 4.340 0.000 0.000 0.271 120 R C -0.543 175.735 176.300 -0.036 0.000 1.010 120 R CA -1.097 55.003 56.100 0.000 0.000 0.897 120 R CB 1.469 31.775 30.300 0.010 0.000 1.236 120 R HN -0.018 nan 8.270 nan 0.000 0.466 121 V N 2.215 122.080 119.914 -0.081 0.000 2.470 121 V HA 0.173 4.293 4.120 0.000 0.000 0.276 121 V C 0.090 176.091 176.094 -0.156 0.000 1.040 121 V CA -0.190 61.957 62.300 -0.255 0.000 1.008 121 V CB 1.201 32.762 31.823 -0.435 0.000 0.990 121 V HN 0.337 nan 8.190 nan 0.000 0.477 122 V N 6.601 126.410 119.914 -0.175 0.000 2.448 122 V HA 0.474 4.594 4.120 0.000 0.000 0.295 122 V C -0.405 175.635 176.094 -0.089 0.000 1.025 122 V CA -0.588 61.688 62.300 -0.039 0.000 0.859 122 V CB 1.642 33.455 31.823 -0.017 0.000 0.988 122 V HN 0.625 nan 8.190 nan 0.000 0.431 123 F N 5.675 125.626 119.950 0.002 0.000 2.399 123 F HA 0.709 5.236 4.527 0.000 0.000 0.334 123 F C 0.374 176.239 175.800 0.109 0.000 1.097 123 F CA -0.434 57.611 58.000 0.075 0.000 1.076 123 F CB 1.655 40.794 39.000 0.233 0.000 1.162 123 F HN 0.452 nan 8.300 nan 0.000 0.495 124 M N 2.977 122.725 119.600 0.248 0.000 2.518 124 M HA 0.932 5.412 4.480 0.000 0.000 0.300 124 M C -1.908 174.594 176.300 0.337 0.000 1.175 124 M CA -0.648 54.792 55.300 0.233 0.000 0.890 124 M CB 2.331 35.007 32.600 0.126 0.000 1.710 124 M HN 0.573 nan 8.290 nan 0.000 0.453 125 A N 1.664 124.652 122.820 0.281 0.000 2.515 125 A HA 0.914 5.234 4.320 0.000 0.000 0.296 125 A C -1.236 176.458 177.584 0.184 0.000 1.094 125 A CA -0.621 51.611 52.037 0.325 0.000 0.718 125 A CB 2.139 21.346 19.000 0.345 0.000 1.307 125 A HN 0.973 nan 8.150 nan 0.000 0.408 126 S N -1.091 114.727 115.700 0.196 0.000 2.547 126 S HA 0.520 4.990 4.470 0.000 0.000 0.270 126 S C 0.748 175.404 174.600 0.094 0.000 1.150 126 S CA 0.371 58.614 58.200 0.070 0.000 0.850 126 S CB 1.266 64.445 63.200 -0.034 0.000 1.118 126 S HN 1.614 nan 8.310 nan 0.000 0.461 127 T N 0.161 114.744 114.554 0.047 0.000 3.085 127 T HA 0.136 4.486 4.350 0.000 0.000 0.263 127 T C 0.323 175.045 174.700 0.036 0.000 1.127 127 T CA 0.559 62.682 62.100 0.039 0.000 1.103 127 T CB -0.215 68.667 68.868 0.023 0.000 0.921 127 T HN 0.491 nan 8.240 nan 0.000 0.510 128 E N 2.444 122.655 120.200 0.018 0.000 2.515 128 E HA 0.333 4.683 4.350 0.000 0.000 0.315 128 E C 0.829 177.466 176.600 0.061 0.000 1.523 128 E CA -0.301 56.106 56.400 0.011 0.000 1.704 128 E CB -0.324 29.349 29.700 -0.045 0.000 1.395 128 E HN 0.638 nan 8.360 nan 0.000 0.490 129 G N -0.756 108.104 108.800 0.100 0.000 2.606 129 G HA2 0.358 4.318 3.960 0.000 0.000 0.252 129 G HA3 0.358 4.318 3.960 0.000 0.000 0.252 129 G C 0.979 175.942 174.900 0.105 0.000 1.206 129 G CA 0.030 45.217 45.100 0.145 0.000 0.861 129 G HN 0.381 nan 8.290 nan 0.000 0.561 130 G N -1.810 107.064 108.800 0.123 0.000 2.159 130 G HA2 -0.132 3.828 3.960 0.000 0.000 0.256 130 G HA3 -0.132 3.828 3.960 0.000 0.000 0.256 130 G C 0.152 175.102 174.900 0.082 0.000 0.977 130 G CA 0.498 45.654 45.100 0.092 0.000 0.652 130 G HN 1.286 nan 8.290 nan 0.000 0.531 131 V N -0.166 119.799 119.914 0.084 0.000 2.960 131 V HA 0.625 4.745 4.120 0.000 0.000 0.315 131 V C 0.464 176.588 176.094 0.051 0.000 1.087 131 V CA -0.696 61.632 62.300 0.046 0.000 0.982 131 V CB 1.952 33.779 31.823 0.007 0.000 1.039 131 V HN 0.451 nan 8.190 nan 0.000 0.437 132 E N 1.409 121.628 120.200 0.032 0.000 2.415 132 E HA 0.007 4.357 4.350 0.000 0.000 0.260 132 E C 0.719 177.283 176.600 -0.059 0.000 1.016 132 E CA 0.036 56.455 56.400 0.033 0.000 0.924 132 E CB 0.678 30.393 29.700 0.026 0.000 0.961 132 E HN 0.537 nan 8.360 nan 0.000 0.459 133 I N 4.675 125.167 120.570 -0.131 0.000 2.335 133 I HA -0.233 3.937 4.170 0.000 0.000 0.251 133 I C 1.476 177.458 176.117 -0.225 0.000 1.129 133 I CA 1.567 62.648 61.300 -0.366 0.000 1.402 133 I CB -0.175 37.344 38.000 -0.803 0.000 1.069 133 I HN 0.762 nan 8.210 nan 0.000 0.424 134 E N 0.022 120.150 120.200 -0.121 0.000 2.077 134 E HA -0.279 4.071 4.350 0.000 0.000 0.193 134 E C 2.200 178.752 176.600 -0.080 0.000 0.989 134 E CA 1.270 57.619 56.400 -0.085 0.000 0.800 134 E CB -0.213 29.463 29.700 -0.041 0.000 0.746 134 E HN 0.400 nan 8.360 nan 0.000 0.452 135 K N 0.703 121.061 120.400 -0.071 0.000 2.020 135 K HA -0.192 4.128 4.320 0.000 0.000 0.212 135 K C 2.045 178.601 176.600 -0.073 0.000 1.050 135 K CA 1.589 57.839 56.287 -0.062 0.000 0.929 135 K CB -0.087 32.381 32.500 -0.053 0.000 0.714 135 K HN 0.017 nan 8.250 nan 0.000 0.443 136 V N 1.044 120.896 119.914 -0.102 0.000 2.490 136 V HA -0.220 3.900 4.120 0.000 0.000 0.250 136 V C 2.405 178.425 176.094 -0.123 0.000 1.061 136 V CA 1.876 64.104 62.300 -0.119 0.000 1.064 136 V CB -0.679 31.046 31.823 -0.163 0.000 0.670 136 V HN 0.454 nan 8.190 nan 0.000 0.461 137 A N -0.837 121.906 122.820 -0.127 0.000 1.930 137 A HA -0.148 4.172 4.320 0.000 0.000 0.217 137 A C 2.274 179.818 177.584 -0.066 0.000 1.175 137 A CA 1.338 53.310 52.037 -0.108 0.000 0.627 137 A CB -0.320 18.615 19.000 -0.107 0.000 0.815 137 A HN 0.468 nan 8.150 nan 0.000 0.443 138 E N 0.261 120.428 120.200 -0.056 0.000 2.007 138 E HA -0.179 4.171 4.350 0.000 0.000 0.194 138 E C 2.016 178.603 176.600 -0.021 0.000 0.999 138 E CA 1.677 58.056 56.400 -0.035 0.000 0.811 138 E CB -0.273 29.407 29.700 -0.034 0.000 0.762 138 E HN 0.776 nan 8.360 nan 0.000 0.450 139 E N -0.340 119.846 120.200 -0.023 0.000 2.028 139 E HA -0.069 4.281 4.350 0.000 0.000 0.190 139 E C 1.004 177.622 176.600 0.030 0.000 0.984 139 E CA 1.379 57.778 56.400 -0.002 0.000 0.800 139 E CB 0.028 29.724 29.700 -0.008 0.000 0.758 139 E HN 0.168 nan 8.360 nan 0.000 0.448 140 T N -1.190 113.362 114.554 -0.003 0.000 3.377 140 T HA 0.269 4.619 4.350 0.000 0.000 0.270 140 T C -2.500 172.127 174.700 -0.122 0.000 1.586 140 T CA -1.685 60.414 62.100 -0.000 0.000 1.487 140 T CB 0.876 69.678 68.868 -0.110 0.000 0.994 140 T HN -0.184 nan 8.240 nan 0.000 0.689 141 P HA -0.229 nan 4.420 nan 0.000 0.216 141 P C 1.728 178.979 177.300 -0.083 0.000 1.150 141 P CA 1.291 64.362 63.100 -0.048 0.000 0.843 141 P CB -0.159 31.547 31.700 0.010 0.000 0.787 142 H N -0.916 118.120 119.070 -0.058 0.000 2.543 142 H HA -0.014 4.542 4.556 0.000 0.000 0.286 142 H C 1.323 176.612 175.328 -0.064 0.000 1.037 142 H CA 0.840 56.868 56.048 -0.033 0.000 1.250 142 H CB -1.190 28.574 29.762 0.004 0.000 1.373 142 H HN 0.226 nan 8.280 nan 0.000 0.580 143 L N 0.752 121.588 121.223 -0.645 0.000 2.607 143 L HA 0.271 4.611 4.340 0.000 0.000 0.228 143 L C 0.567 177.069 176.870 -0.613 0.000 1.123 143 L CA -0.009 54.513 54.840 -0.530 0.000 0.890 143 L CB 0.352 42.122 42.059 -0.482 0.000 1.103 143 L HN 0.081 nan 8.230 nan 0.000 0.468 144 I N 0.380 120.602 120.570 -0.580 0.000 2.312 144 I HA 0.216 4.386 4.170 0.000 0.000 0.290 144 I C -0.358 175.377 176.117 -0.636 0.000 1.008 144 I CA -0.436 60.562 61.300 -0.504 0.000 1.226 144 I CB 0.762 38.599 38.000 -0.273 0.000 1.371 144 I HN 0.057 nan 8.210 nan 0.000 0.468 145 H N 6.190 125.257 119.070 -0.004 0.000 2.457 145 H HA 0.565 5.121 4.556 0.000 0.000 0.335 145 H C -0.680 174.675 175.328 0.044 0.000 1.115 145 H CA -0.700 55.354 56.048 0.011 0.000 1.219 145 H CB 1.844 31.602 29.762 -0.007 0.000 1.471 145 H HN 0.439 nan 8.280 nan 0.000 0.491 146 K N 1.336 121.816 120.400 0.134 0.000 2.435 146 K HA 0.586 4.906 4.320 0.000 0.000 0.251 146 K C -0.923 175.736 176.600 0.099 0.000 0.954 146 K CA -1.003 55.352 56.287 0.112 0.000 0.820 146 K CB 3.115 35.657 32.500 0.070 0.000 1.292 146 K HN 0.395 nan 8.250 nan 0.000 0.436 147 V N -1.936 118.043 119.914 0.110 0.000 2.971 147 V HA 0.862 4.982 4.120 0.000 0.000 0.309 147 V C -1.139 175.027 176.094 0.119 0.000 1.130 147 V CA -1.089 61.255 62.300 0.073 0.000 0.964 147 V CB 1.675 33.475 31.823 -0.038 0.000 1.029 147 V HN 0.845 nan 8.190 nan 0.000 0.427 148 A N 4.546 127.418 122.820 0.087 0.000 2.288 148 A HA 0.809 5.130 4.320 0.000 0.000 0.320 148 A C -0.260 177.373 177.584 0.083 0.000 1.217 148 A CA -0.757 51.329 52.037 0.081 0.000 0.840 148 A CB 0.734 19.768 19.000 0.056 0.000 1.179 148 A HN 1.024 nan 8.150 nan 0.000 0.504 149 L N 2.317 123.591 121.223 0.084 0.000 2.455 149 L HA 0.087 4.427 4.340 0.000 0.000 0.272 149 L C 0.168 177.064 176.870 0.044 0.000 1.174 149 L CA -0.193 54.683 54.840 0.060 0.000 0.869 149 L CB 0.468 42.538 42.059 0.019 0.000 1.130 149 L HN 0.691 nan 8.230 nan 0.000 0.474 150 D N 5.580 126.011 120.400 0.050 0.000 2.295 150 D HA 0.166 4.806 4.640 0.000 0.000 0.248 150 D C -1.739 174.585 176.300 0.041 0.000 1.154 150 D CA -1.955 52.077 54.000 0.054 0.000 0.857 150 D CB 1.939 42.785 40.800 0.077 0.000 1.117 150 D HN 0.206 nan 8.370 nan 0.000 0.468 151 P HA -0.080 nan 4.420 nan 0.000 0.220 151 P C 1.448 178.768 177.300 0.034 0.000 1.148 151 P CA 0.279 63.399 63.100 0.034 0.000 0.803 151 P CB 0.276 31.996 31.700 0.033 0.000 0.782 152 L N -0.206 121.040 121.223 0.038 0.000 2.156 152 L HA -0.028 4.312 4.340 0.000 0.000 0.208 152 L C 1.838 178.731 176.870 0.039 0.000 1.095 152 L CA 2.385 57.247 54.840 0.037 0.000 0.770 152 L CB -1.277 40.804 42.059 0.038 0.000 0.914 152 L HN 0.046 nan 8.230 nan 0.000 0.439 153 T N -3.957 110.624 114.554 0.046 0.000 2.971 153 T HA 0.557 4.908 4.350 0.000 0.000 0.252 153 T C 0.950 175.674 174.700 0.039 0.000 1.022 153 T CA 0.223 62.352 62.100 0.049 0.000 0.980 153 T CB -0.111 68.802 68.868 0.074 0.000 1.044 153 T HN 0.740 nan 8.240 nan 0.000 0.501 154 G N 2.605 111.422 108.800 0.029 0.000 2.756 154 G HA2 0.019 3.979 3.960 0.000 0.000 0.678 154 G HA3 0.019 3.979 3.960 0.000 0.000 0.678 154 G C -3.014 171.885 174.900 -0.003 0.000 1.349 154 G CA -0.643 44.461 45.100 0.006 0.000 0.847 154 G HN 0.440 nan 8.290 nan 0.000 0.548 155 P HA 0.374 nan 4.420 nan 0.000 0.268 155 P C -0.379 176.931 177.300 0.016 0.000 1.205 155 P CA 0.120 63.183 63.100 -0.062 0.000 0.771 155 P CB 0.781 32.268 31.700 -0.355 0.000 0.858 156 M N 4.186 123.813 119.600 0.045 0.000 2.528 156 M HA 0.312 4.792 4.480 0.000 0.000 0.321 156 M C -1.743 174.543 176.300 -0.024 0.000 1.153 156 M CA -2.940 52.365 55.300 0.009 0.000 0.951 156 M CB 1.259 33.882 32.600 0.039 0.000 1.705 156 M HN 0.068 nan 8.290 nan 0.000 0.451 157 P HA -0.180 nan 4.420 nan 0.000 0.216 157 P C 1.356 178.631 177.300 -0.041 0.000 1.150 157 P CA 1.650 64.769 63.100 0.032 0.000 0.843 157 P CB -0.345 31.396 31.700 0.068 0.000 0.787 158 Y N 0.033 120.327 120.300 -0.011 0.000 2.315 158 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 158 Y C 1.908 177.738 175.900 -0.116 0.000 1.154 158 Y CA 1.122 59.205 58.100 -0.029 0.000 1.229 158 Y CB -1.723 36.737 38.460 -0.001 0.000 0.980 158 Y HN 0.043 nan 8.280 nan 0.000 0.540 159 Q N 0.590 119.829 119.800 -0.936 0.000 2.123 159 Q HA -0.004 4.336 4.340 0.000 0.000 0.199 159 Q C 2.588 178.015 176.000 -0.956 0.000 0.966 159 Q CA 1.040 56.287 55.803 -0.926 0.000 0.845 159 Q CB -0.388 27.758 28.738 -0.986 0.000 0.907 159 Q HN 0.706 nan 8.270 nan 0.000 0.439 160 G N 1.051 109.231 108.800 -1.033 0.000 2.408 160 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 160 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 160 G C 1.421 176.169 174.900 -0.254 0.000 1.150 160 G CA 0.279 44.939 45.100 -0.734 0.000 0.776 160 G HN 0.153 nan 8.290 nan 0.000 0.542 161 R N 0.155 120.515 120.500 -0.234 0.000 2.075 161 R HA -0.008 4.332 4.340 0.000 0.000 0.232 161 R C 2.436 178.586 176.300 -0.250 0.000 1.126 161 R CA 1.197 57.119 56.100 -0.296 0.000 0.963 161 R CB -0.357 29.890 30.300 -0.089 0.000 0.858 161 R HN 0.543 nan 8.270 nan 0.000 0.435 162 E N 1.248 121.408 120.200 -0.066 0.000 2.070 162 E HA -0.230 4.120 4.350 0.000 0.000 0.197 162 E C 1.933 178.469 176.600 -0.106 0.000 1.004 162 E CA 1.336 57.745 56.400 0.015 0.000 0.805 162 E CB -0.068 29.637 29.700 0.009 0.000 0.744 162 E HN 0.275 nan 8.360 nan 0.000 0.451 163 L N 0.249 121.354 121.223 -0.197 0.000 2.056 163 L HA -0.118 4.222 4.340 0.000 0.000 0.207 163 L C 2.743 179.312 176.870 -0.501 0.000 1.078 163 L CA 0.919 55.625 54.840 -0.223 0.000 0.749 163 L CB -0.521 41.511 42.059 -0.045 0.000 0.901 163 L HN 0.234 nan 8.230 nan 0.000 0.433 164 A N 0.209 122.628 122.820 -0.669 0.000 1.883 164 A HA -0.216 4.104 4.320 0.000 0.000 0.217 164 A C 1.992 179.258 177.584 -0.530 0.000 1.186 164 A CA 1.699 53.219 52.037 -0.862 0.000 0.624 164 A CB -0.780 17.810 19.000 -0.683 0.000 0.822 164 A HN 0.314 nan 8.150 nan 0.000 0.444 165 F N 0.075 119.879 119.950 -0.243 0.000 2.259 165 F HA 0.000 4.527 4.527 0.000 0.000 0.298 165 F C 2.184 177.844 175.800 -0.233 0.000 1.088 165 F CA 1.292 59.178 58.000 -0.189 0.000 1.358 165 F CB -0.298 38.622 39.000 -0.133 0.000 1.040 165 F HN 0.144 nan 8.300 nan 0.000 0.505 166 K N 0.103 120.411 120.400 -0.153 0.000 2.288 166 K HA -0.021 4.299 4.320 0.000 0.000 0.201 166 K C 1.681 178.092 176.600 -0.316 0.000 1.048 166 K CA 0.771 56.823 56.287 -0.391 0.000 0.956 166 K CB -0.220 31.753 32.500 -0.877 0.000 0.746 166 K HN 0.304 nan 8.250 nan 0.000 0.461 167 L N -0.212 120.870 121.223 -0.235 0.000 2.591 167 L HA 0.101 4.441 4.340 0.000 0.000 0.228 167 L C 0.975 177.783 176.870 -0.104 0.000 1.133 167 L CA 0.219 54.970 54.840 -0.148 0.000 0.880 167 L CB -0.044 41.857 42.059 -0.264 0.000 1.033 167 L HN 0.357 nan 8.230 nan 0.000 0.450 168 G N 0.808 109.558 108.800 -0.083 0.000 2.176 168 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 168 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 168 G C 0.220 175.108 174.900 -0.020 0.000 1.024 168 G CA -0.102 44.987 45.100 -0.020 0.000 0.755 168 G HN 0.231 nan 8.290 nan 0.000 0.507 169 L N -0.003 121.172 121.223 -0.079 0.000 2.453 169 L HA 0.632 4.972 4.340 0.000 0.000 0.261 169 L C 0.864 177.732 176.870 -0.002 0.000 1.179 169 L CA -0.098 54.695 54.840 -0.078 0.000 0.813 169 L CB 0.736 42.689 42.059 -0.177 0.000 1.110 169 L HN 0.618 nan 8.230 nan 0.000 0.466 170 E N 0.263 120.471 120.200 0.013 0.000 2.433 170 E HA 0.637 4.987 4.350 0.000 0.000 0.278 170 E C -0.097 176.527 176.600 0.040 0.000 0.976 170 E CA -0.524 55.914 56.400 0.065 0.000 0.793 170 E CB 1.760 31.507 29.700 0.079 0.000 1.311 170 E HN 0.689 nan 8.360 nan 0.000 0.460 171 G N 2.283 111.119 108.800 0.060 0.000 2.528 171 G HA2 -0.456 3.504 3.960 0.000 0.000 0.262 171 G HA3 -0.456 3.504 3.960 0.000 0.000 0.262 171 G C 0.698 175.613 174.900 0.025 0.000 1.200 171 G CA 0.687 45.812 45.100 0.041 0.000 0.951 171 G HN 0.900 nan 8.290 nan 0.000 0.566 172 K N 0.452 120.864 120.400 0.020 0.000 2.281 172 K HA 0.134 4.454 4.320 0.000 0.000 0.203 172 K C 2.519 179.127 176.600 0.012 0.000 1.046 172 K CA 1.946 58.242 56.287 0.015 0.000 0.938 172 K CB -0.216 32.292 32.500 0.014 0.000 0.737 172 K HN 0.458 nan 8.250 nan 0.000 0.458 173 L N 1.225 122.455 121.223 0.012 0.000 2.191 173 L HA -0.128 4.212 4.340 0.000 0.000 0.212 173 L C 2.318 179.196 176.870 0.014 0.000 1.103 173 L CA 0.428 55.280 54.840 0.019 0.000 0.769 173 L CB -0.237 41.830 42.059 0.013 0.000 0.908 173 L HN 0.046 nan 8.230 nan 0.000 0.438 174 V N -0.687 119.202 119.914 -0.042 0.000 2.307 174 V HA -0.281 3.839 4.120 0.000 0.000 0.245 174 V C 2.395 178.459 176.094 -0.051 0.000 1.045 174 V CA 1.567 63.788 62.300 -0.131 0.000 1.024 174 V CB -0.366 31.307 31.823 -0.250 0.000 0.651 174 V HN 0.415 nan 8.190 nan 0.000 0.449 175 Q N -0.339 119.448 119.800 -0.022 0.000 2.079 175 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 175 Q C 2.300 178.302 176.000 0.004 0.000 0.974 175 Q CA 1.650 57.450 55.803 -0.006 0.000 0.840 175 Q CB -0.309 28.430 28.738 0.003 0.000 0.898 175 Q HN 0.638 nan 8.270 nan 0.000 0.430 176 Q N -0.827 118.982 119.800 0.014 0.000 2.084 176 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 176 Q C 1.795 177.792 176.000 -0.004 0.000 0.978 176 Q CA 1.338 57.144 55.803 0.004 0.000 0.844 176 Q CB -0.186 28.562 28.738 0.017 0.000 0.898 176 Q HN 0.360 nan 8.270 nan 0.000 0.426 177 F N 0.873 120.775 119.950 -0.080 0.000 2.146 177 F HA -0.184 4.343 4.527 0.000 0.000 0.298 177 F C 2.202 177.963 175.800 -0.064 0.000 1.096 177 F CA 1.521 59.472 58.000 -0.081 0.000 1.275 177 F CB -0.229 38.702 39.000 -0.115 0.000 1.008 177 F HN -0.065 nan 8.300 nan 0.000 0.480 178 T N 0.595 115.181 114.554 0.053 0.000 2.746 178 T HA -0.239 4.111 4.350 0.000 0.000 0.267 178 T C 2.058 176.737 174.700 -0.035 0.000 1.039 178 T CA 1.667 63.777 62.100 0.016 0.000 1.142 178 T CB -0.328 68.543 68.868 0.006 0.000 0.866 178 T HN 0.236 nan 8.240 nan 0.000 0.444 179 K N 0.699 121.058 120.400 -0.068 0.000 2.057 179 K HA -0.032 4.288 4.320 0.000 0.000 0.207 179 K C 2.258 178.762 176.600 -0.160 0.000 1.049 179 K CA 1.181 57.418 56.287 -0.084 0.000 0.931 179 K CB -0.291 32.173 32.500 -0.061 0.000 0.714 179 K HN 0.325 nan 8.250 nan 0.000 0.440 180 I N 0.627 121.051 120.570 -0.243 0.000 2.226 180 I HA -0.260 3.910 4.170 0.000 0.000 0.245 180 I C 2.291 178.171 176.117 -0.395 0.000 1.100 180 I CA 1.043 62.141 61.300 -0.337 0.000 1.374 180 I CB -0.318 37.431 38.000 -0.418 0.000 1.057 180 I HN 0.169 nan 8.210 nan 0.000 0.413 181 F N 1.402 120.982 119.950 -0.618 0.000 2.069 181 F HA -0.285 4.242 4.527 0.000 0.000 0.298 181 F C 2.492 177.971 175.800 -0.535 0.000 1.113 181 F CA 1.751 59.367 58.000 -0.639 0.000 1.214 181 F CB -0.218 38.427 39.000 -0.591 0.000 0.978 181 F HN -0.086 nan 8.300 nan 0.000 0.474 182 M N 0.751 120.063 119.600 -0.479 0.000 2.108 182 M HA -0.100 4.380 4.480 0.000 0.000 0.261 182 M C 2.560 178.613 176.300 -0.411 0.000 1.066 182 M CA 1.605 56.619 55.300 -0.476 0.000 1.107 182 M CB -2.316 30.194 32.600 -0.149 0.000 1.356 182 M HN 0.369 nan 8.290 nan 0.000 0.406 183 G N -0.142 108.484 108.800 -0.290 0.000 2.402 183 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 183 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 183 G C 1.703 176.434 174.900 -0.282 0.000 1.162 183 G CA 0.316 45.301 45.100 -0.190 0.000 0.777 183 G HN 0.393 nan 8.290 nan 0.000 0.539 184 L N 0.659 121.684 121.223 -0.330 0.000 2.093 184 L HA -0.024 4.316 4.340 0.000 0.000 0.208 184 L C 3.392 180.231 176.870 -0.052 0.000 1.085 184 L CA 0.922 55.653 54.840 -0.182 0.000 0.755 184 L CB -0.360 41.664 42.059 -0.058 0.000 0.904 184 L HN 0.307 nan 8.230 nan 0.000 0.435 185 A N -0.417 122.136 122.820 -0.445 0.000 1.902 185 A HA -0.189 4.131 4.320 0.000 0.000 0.217 185 A C 2.367 179.854 177.584 -0.162 0.000 1.181 185 A CA 2.287 54.081 52.037 -0.406 0.000 0.623 185 A CB -0.855 17.488 19.000 -1.096 0.000 0.818 185 A HN 0.361 nan 8.150 nan 0.000 0.443 186 T N 0.404 114.823 114.554 -0.225 0.000 2.708 186 T HA -0.090 4.260 4.350 0.000 0.000 0.266 186 T C 1.798 176.430 174.700 -0.115 0.000 1.037 186 T CA 1.518 63.554 62.100 -0.108 0.000 1.146 186 T CB -0.418 68.421 68.868 -0.049 0.000 0.865 186 T HN 0.425 nan 8.240 nan 0.000 0.435 187 I N 0.231 120.612 120.570 -0.315 0.000 2.208 187 I HA -0.157 4.013 4.170 0.000 0.000 0.245 187 I C 2.126 178.156 176.117 -0.145 0.000 1.097 187 I CA 1.279 62.301 61.300 -0.463 0.000 1.363 187 I CB -0.412 37.225 38.000 -0.605 0.000 1.051 187 I HN 0.141 nan 8.210 nan 0.000 0.413 188 F N 1.604 121.466 119.950 -0.147 0.000 2.095 188 F HA -0.247 4.280 4.527 0.000 0.000 0.298 188 F C 2.233 177.990 175.800 -0.072 0.000 1.104 188 F CA 1.822 59.773 58.000 -0.082 0.000 1.232 188 F CB -0.245 38.751 39.000 -0.007 0.000 0.987 188 F HN -0.112 nan 8.300 nan 0.000 0.475 189 L N -0.569 120.805 121.223 0.252 0.000 2.072 189 L HA -0.138 4.202 4.340 0.000 0.000 0.205 189 L C 2.289 179.187 176.870 0.047 0.000 1.079 189 L CA 1.428 56.361 54.840 0.154 0.000 0.752 189 L CB -0.844 41.276 42.059 0.100 0.000 0.906 189 L HN 0.118 nan 8.230 nan 0.000 0.436 190 E N 0.039 120.254 120.200 0.025 0.000 2.152 190 E HA -0.109 4.242 4.350 0.000 0.000 0.192 190 E C 1.671 178.260 176.600 -0.019 0.000 0.983 190 E CA 0.558 56.972 56.400 0.023 0.000 0.818 190 E CB 0.152 29.905 29.700 0.088 0.000 0.758 190 E HN 0.294 nan 8.360 nan 0.000 0.467 191 R N 0.782 121.241 120.500 -0.068 0.000 2.393 191 R HA 0.068 4.408 4.340 0.000 0.000 0.244 191 R C -0.385 175.808 176.300 -0.177 0.000 0.920 191 R CA -0.034 55.999 56.100 -0.113 0.000 1.076 191 R CB -0.201 30.021 30.300 -0.130 0.000 1.119 191 R HN 0.066 nan 8.270 nan 0.000 0.524 192 D N 1.476 121.774 120.400 -0.171 0.000 2.737 192 D HA -0.182 4.458 4.640 0.000 0.000 0.238 192 D C -0.375 175.722 176.300 -0.339 0.000 1.157 192 D CA 0.704 54.584 54.000 -0.200 0.000 0.694 192 D CB -0.785 39.910 40.800 -0.177 0.000 1.021 192 D HN 0.207 nan 8.370 nan 0.000 0.420 193 L N -0.379 120.481 121.223 -0.604 0.000 2.456 193 L HA 0.418 4.758 4.340 0.000 0.000 0.257 193 L C 1.695 177.994 176.870 -0.952 0.000 1.162 193 L CA 0.006 54.354 54.840 -0.819 0.000 0.808 193 L CB 1.003 42.414 42.059 -1.079 0.000 1.136 193 L HN 0.157 nan 8.230 nan 0.000 0.466 194 A N 2.227 124.694 122.820 -0.588 0.000 2.192 194 A HA 0.385 4.705 4.320 0.000 0.000 0.208 194 A C 0.085 177.578 177.584 -0.152 0.000 1.220 194 A CA 0.217 52.093 52.037 -0.267 0.000 0.900 194 A CB 0.534 19.446 19.000 -0.146 0.000 0.937 194 A HN 0.533 nan 8.150 nan 0.000 0.487 195 L N -0.676 120.387 121.223 -0.266 0.000 2.545 195 L HA 0.665 5.005 4.340 0.000 0.000 0.258 195 L C -2.172 174.655 176.870 -0.071 0.000 0.942 195 L CA -0.490 54.319 54.840 -0.050 0.000 0.855 195 L CB 1.781 43.813 42.059 -0.044 0.000 1.374 195 L HN 0.114 nan 8.230 nan 0.000 0.411 196 I N 3.457 124.045 120.570 0.030 0.000 2.582 196 I HA 0.530 4.700 4.170 0.000 0.000 0.292 196 I C -1.133 174.961 176.117 -0.038 0.000 1.066 196 I CA -0.416 60.888 61.300 0.007 0.000 1.053 196 I CB 2.181 40.207 38.000 0.043 0.000 1.241 196 I HN 0.695 nan 8.210 nan 0.000 0.421 197 E N 7.151 127.328 120.200 -0.039 0.000 2.294 197 E HA 0.387 4.737 4.350 0.000 0.000 0.272 197 E C -1.771 174.744 176.600 -0.141 0.000 0.896 197 E CA -0.574 55.744 56.400 -0.136 0.000 0.802 197 E CB 1.622 31.305 29.700 -0.029 0.000 1.267 197 E HN 0.394 nan 8.360 nan 0.000 0.406 198 I N 4.227 124.619 120.570 -0.297 0.000 2.371 198 I HA 0.362 4.532 4.170 0.000 0.000 0.282 198 I C -0.517 175.429 176.117 -0.285 0.000 1.031 198 I CA -0.750 60.438 61.300 -0.187 0.000 1.180 198 I CB 0.434 38.317 38.000 -0.195 0.000 1.336 198 I HN 0.463 nan 8.210 nan 0.000 0.467 199 N N 8.894 127.519 118.700 -0.125 0.000 2.607 199 N HA 0.432 5.172 4.740 0.000 0.000 0.271 199 N C -2.982 172.555 175.510 0.045 0.000 1.142 199 N CA -1.097 51.939 53.050 -0.023 0.000 0.810 199 N CB 2.580 41.130 38.487 0.105 0.000 1.306 199 N HN 0.226 nan 8.380 nan 0.000 0.536 200 P HA 0.310 nan 4.420 nan 0.000 0.290 200 P C -0.957 176.352 177.300 0.015 0.000 1.275 200 P CA -0.792 62.332 63.100 0.040 0.000 0.841 200 P CB 1.872 33.606 31.700 0.057 0.000 1.042 201 L N 3.917 125.147 121.223 0.012 0.000 2.255 201 L HA 0.329 4.669 4.340 0.000 0.000 0.289 201 L C -0.837 176.059 176.870 0.043 0.000 1.046 201 L CA -0.438 54.407 54.840 0.009 0.000 0.816 201 L CB 0.593 42.668 42.059 0.026 0.000 1.197 201 L HN 0.051 nan 8.230 nan 0.000 0.427 202 V N 6.790 126.724 119.914 0.032 0.000 2.472 202 V HA 0.408 4.528 4.120 0.000 0.000 0.290 202 V C 0.361 176.476 176.094 0.035 0.000 1.037 202 V CA -0.488 61.833 62.300 0.035 0.000 0.908 202 V CB 1.726 33.565 31.823 0.026 0.000 0.985 202 V HN 0.623 nan 8.190 nan 0.000 0.454 203 I N 4.642 125.233 120.570 0.035 0.000 2.315 203 I HA 0.268 4.438 4.170 0.000 0.000 0.291 203 I C 0.877 177.007 176.117 0.020 0.000 1.006 203 I CA -0.153 61.165 61.300 0.030 0.000 1.265 203 I CB 1.653 39.670 38.000 0.028 0.000 1.387 203 I HN 0.752 nan 8.210 nan 0.000 0.475 204 T N 2.822 117.385 114.554 0.016 0.000 2.828 204 T HA 0.228 4.578 4.350 0.000 0.000 0.290 204 T C 1.115 175.820 174.700 0.008 0.000 1.019 204 T CA -0.754 61.352 62.100 0.010 0.000 1.031 204 T CB 1.365 70.238 68.868 0.007 0.000 1.001 204 T HN 0.461 nan 8.240 nan 0.000 0.531 205 K N 0.828 121.230 120.400 0.004 0.000 2.152 205 K HA -0.127 4.193 4.320 0.000 0.000 0.206 205 K C 1.991 178.592 176.600 0.003 0.000 1.048 205 K CA 1.351 57.639 56.287 0.002 0.000 0.933 205 K CB -0.259 32.239 32.500 -0.002 0.000 0.721 205 K HN 0.609 nan 8.250 nan 0.000 0.447 206 Q N -0.501 119.300 119.800 0.002 0.000 2.515 206 Q HA 0.057 4.398 4.340 0.000 0.000 0.212 206 Q C 0.765 176.769 176.000 0.006 0.000 0.970 206 Q CA 0.729 56.534 55.803 0.003 0.000 0.941 206 Q CB 0.092 28.831 28.738 0.002 0.000 0.998 206 Q HN 0.502 nan 8.270 nan 0.000 0.518 207 G N 0.027 108.832 108.800 0.008 0.000 2.149 207 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 207 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 207 G C -0.670 174.237 174.900 0.013 0.000 1.018 207 G CA 0.067 45.173 45.100 0.010 0.000 0.728 207 G HN 0.298 nan 8.290 nan 0.000 0.508 208 D N -0.538 119.869 120.400 0.013 0.000 2.419 208 D HA 0.557 5.197 4.640 0.000 0.000 0.234 208 D C 0.418 176.729 176.300 0.018 0.000 1.014 208 D CA -0.596 53.412 54.000 0.014 0.000 0.919 208 D CB 1.726 42.532 40.800 0.009 0.000 1.366 208 D HN 0.114 nan 8.370 nan 0.000 0.490 209 L N 1.496 122.731 121.223 0.020 0.000 2.326 209 L HA 0.534 4.874 4.340 0.000 0.000 0.278 209 L C 0.028 176.898 176.870 0.001 0.000 1.092 209 L CA -0.342 54.512 54.840 0.023 0.000 0.810 209 L CB 1.060 43.140 42.059 0.035 0.000 1.153 209 L HN 0.222 nan 8.230 nan 0.000 0.439 210 I N 1.633 122.203 120.570 0.001 0.000 2.775 210 I HA 0.242 4.412 4.170 0.000 0.000 0.295 210 I C -0.978 175.135 176.117 -0.006 0.000 1.287 210 I CA -0.471 60.827 61.300 -0.004 0.000 1.029 210 I CB 2.076 40.081 38.000 0.009 0.000 1.282 210 I HN 0.581 nan 8.210 nan 0.000 0.426 211 C N 7.026 126.321 119.300 -0.009 0.000 2.416 211 C HA 0.190 4.650 4.460 0.000 0.000 0.355 211 C C 1.422 176.450 174.990 0.063 0.000 1.211 211 C CA -0.404 58.620 59.018 0.009 0.000 1.699 211 C CB -0.215 27.523 27.740 -0.003 0.000 2.310 211 C HN 0.690 nan 8.230 nan 0.000 0.539 212 L N 2.101 123.352 121.223 0.047 0.000 2.270 212 L HA 0.207 4.547 4.340 0.000 0.000 0.210 212 L C 0.791 177.698 176.870 0.062 0.000 1.104 212 L CA 1.846 56.715 54.840 0.048 0.000 0.804 212 L CB -0.211 41.869 42.059 0.035 0.000 0.937 212 L HN 0.689 nan 8.230 nan 0.000 0.450 213 D N -2.088 118.357 120.400 0.075 0.000 2.579 213 D HA 0.601 5.241 4.640 0.000 0.000 0.257 213 D C -1.030 175.351 176.300 0.135 0.000 1.176 213 D CA -0.035 54.013 54.000 0.079 0.000 0.914 213 D CB 2.410 43.242 40.800 0.054 0.000 1.431 213 D HN -0.023 nan 8.370 nan 0.000 0.454 214 G N 0.874 109.740 108.800 0.110 0.000 2.760 214 G HA2 0.474 4.434 3.960 0.000 0.000 0.296 214 G HA3 0.474 4.434 3.960 0.000 0.000 0.296 214 G C -1.561 173.347 174.900 0.013 0.000 1.427 214 G CA -0.589 44.609 45.100 0.164 0.000 1.109 214 G HN 0.319 nan 8.290 nan 0.000 0.553 215 K N 2.965 123.375 120.400 0.016 0.000 2.579 215 K HA 0.618 4.938 4.320 0.000 0.000 0.250 215 K C -0.966 175.591 176.600 -0.072 0.000 0.952 215 K CA -0.693 55.563 56.287 -0.053 0.000 0.857 215 K CB 1.115 33.597 32.500 -0.031 0.000 1.123 215 K HN 0.378 nan 8.250 nan 0.000 0.433 216 L N 2.867 123.998 121.223 -0.152 0.000 2.346 216 L HA 0.648 4.988 4.340 0.000 0.000 0.274 216 L C 0.209 176.945 176.870 -0.225 0.000 1.007 216 L CA -1.159 53.578 54.840 -0.172 0.000 0.818 216 L CB 2.123 44.056 42.059 -0.209 0.000 1.284 216 L HN 0.806 nan 8.230 nan 0.000 0.424 217 G N 1.363 110.030 108.800 -0.221 0.000 2.544 217 G HA2 0.673 4.633 3.960 0.000 0.000 0.313 217 G HA3 0.673 4.633 3.960 0.000 0.000 0.313 217 G C -0.920 173.823 174.900 -0.261 0.000 1.316 217 G CA -0.343 44.619 45.100 -0.230 0.000 0.944 217 G HN 0.709 nan 8.290 nan 0.000 0.489 218 A N 2.056 124.733 122.820 -0.239 0.000 2.303 218 A HA 0.610 4.930 4.320 0.000 0.000 0.317 218 A C -0.079 177.389 177.584 -0.193 0.000 1.149 218 A CA -0.572 51.323 52.037 -0.237 0.000 0.822 218 A CB 1.031 19.909 19.000 -0.203 0.000 1.131 218 A HN 0.607 nan 8.150 nan 0.000 0.493 219 D N 2.033 122.317 120.400 -0.194 0.000 2.346 219 D HA 0.241 4.881 4.640 0.000 0.000 0.260 219 D C 1.438 177.678 176.300 -0.100 0.000 1.252 219 D CA 0.823 54.746 54.000 -0.129 0.000 0.895 219 D CB 0.973 41.705 40.800 -0.112 0.000 1.097 219 D HN 0.486 nan 8.370 nan 0.000 0.489 220 G N 4.145 112.903 108.800 -0.070 0.000 2.448 220 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 220 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 220 G C 1.364 176.262 174.900 -0.002 0.000 1.127 220 G CA 0.074 45.149 45.100 -0.042 0.000 0.766 220 G HN 0.473 nan 8.290 nan 0.000 0.552 221 N N 0.800 119.509 118.700 0.014 0.000 2.520 221 N HA 0.051 4.791 4.740 0.000 0.000 0.185 221 N C 1.799 177.382 175.510 0.122 0.000 1.068 221 N CA 0.864 53.965 53.050 0.086 0.000 0.911 221 N CB 0.024 38.560 38.487 0.082 0.000 0.961 221 N HN 0.351 nan 8.380 nan 0.000 0.446 222 A N -0.444 122.349 122.820 -0.045 0.000 2.390 222 A HA 0.270 4.590 4.320 0.000 0.000 0.232 222 A C 1.804 179.132 177.584 -0.428 0.000 1.233 222 A CA -0.281 51.587 52.037 -0.282 0.000 0.907 222 A CB -0.093 18.759 19.000 -0.247 0.000 0.967 222 A HN 0.122 nan 8.150 nan 0.000 0.512 223 L N -0.490 120.622 121.223 -0.185 0.000 2.187 223 L HA -0.197 4.143 4.340 0.000 0.000 0.213 223 L C 2.442 179.222 176.870 -0.151 0.000 1.100 223 L CA 1.639 56.389 54.840 -0.149 0.000 0.765 223 L CB -0.760 41.267 42.059 -0.053 0.000 0.904 223 L HN 0.745 nan 8.230 nan 0.000 0.437 224 F N 1.416 121.353 119.950 -0.021 0.000 2.307 224 F HA -0.182 4.345 4.527 0.000 0.000 0.301 224 F C 2.108 177.899 175.800 -0.014 0.000 1.076 224 F CA 0.850 58.840 58.000 -0.016 0.000 1.383 224 F CB -0.710 38.282 39.000 -0.014 0.000 1.055 224 F HN 0.069 nan 8.300 nan 0.000 0.526 225 R N -0.021 119.953 120.500 -0.876 0.000 2.613 225 R HA 0.287 4.627 4.340 0.000 0.000 0.361 225 R C -0.325 175.803 176.300 -0.286 0.000 1.072 225 R CA -0.230 55.588 56.100 -0.470 0.000 1.089 225 R CB -0.103 29.853 30.300 -0.574 0.000 1.343 225 R HN 0.243 nan 8.270 nan 0.000 0.571 226 Q N 1.630 121.286 119.800 -0.240 0.000 2.965 226 Q HA 0.213 4.553 4.340 0.000 0.000 0.288 226 Q C -2.057 173.886 176.000 -0.095 0.000 0.974 226 Q CA -1.905 53.807 55.803 -0.152 0.000 0.849 226 Q CB 1.860 30.495 28.738 -0.170 0.000 1.280 226 Q HN 0.130 nan 8.270 nan 0.000 0.441 227 P HA -0.196 nan 4.420 nan 0.000 0.216 227 P C 0.451 177.731 177.300 -0.033 0.000 1.150 227 P CA 1.214 64.293 63.100 -0.035 0.000 0.837 227 P CB 0.594 32.283 31.700 -0.019 0.000 0.786 228 D N 0.125 120.504 120.400 -0.035 0.000 2.084 228 D HA -0.092 4.548 4.640 0.000 0.000 0.194 228 D C 2.284 178.559 176.300 -0.043 0.000 0.990 228 D CA 0.940 54.922 54.000 -0.030 0.000 0.826 228 D CB -0.839 39.948 40.800 -0.023 0.000 0.971 228 D HN 0.183 nan 8.370 nan 0.000 0.453 229 L N 0.432 121.617 121.223 -0.063 0.000 2.079 229 L HA -0.147 4.193 4.340 0.000 0.000 0.210 229 L C 2.665 179.494 176.870 -0.068 0.000 1.081 229 L CA 0.911 55.701 54.840 -0.083 0.000 0.752 229 L CB -0.351 41.642 42.059 -0.111 0.000 0.896 229 L HN 0.013 nan 8.230 nan 0.000 0.433 230 R N 0.217 120.683 120.500 -0.057 0.000 2.091 230 R HA -0.177 4.163 4.340 0.000 0.000 0.238 230 R C 2.075 178.362 176.300 -0.022 0.000 1.136 230 R CA 1.378 57.455 56.100 -0.038 0.000 0.959 230 R CB 0.012 30.296 30.300 -0.028 0.000 0.856 230 R HN 0.298 nan 8.270 nan 0.000 0.437 231 E N 0.134 120.323 120.200 -0.017 0.000 2.338 231 E HA -0.152 4.199 4.350 0.000 0.000 0.197 231 E C 1.697 178.298 176.600 0.002 0.000 1.007 231 E CA 0.938 57.337 56.400 -0.003 0.000 0.849 231 E CB -0.031 29.670 29.700 0.001 0.000 0.774 231 E HN 0.492 nan 8.360 nan 0.000 0.506 232 M N 0.295 119.885 119.600 -0.017 0.000 2.618 232 M HA 0.011 4.491 4.480 0.000 0.000 0.240 232 M C 1.069 177.371 176.300 0.004 0.000 1.123 232 M CA 0.003 55.293 55.300 -0.016 0.000 1.060 232 M CB 0.040 32.599 32.600 -0.069 0.000 1.535 232 M HN -0.162 nan 8.290 nan 0.000 0.507 233 R N 2.138 122.640 120.500 0.002 0.000 2.538 233 R HA -0.066 4.274 4.340 0.000 0.000 0.282 233 R C -0.722 175.613 176.300 0.059 0.000 1.009 233 R CA 0.538 56.651 56.100 0.021 0.000 1.063 233 R CB 0.301 30.607 30.300 0.011 0.000 0.945 233 R HN -0.078 nan 8.270 nan 0.000 0.414 234 D N 3.630 124.084 120.400 0.090 0.000 2.460 234 D HA 0.090 4.730 4.640 0.000 0.000 0.232 234 D C 0.194 176.513 176.300 0.031 0.000 1.079 234 D CA -0.223 53.819 54.000 0.070 0.000 0.864 234 D CB 1.491 42.331 40.800 0.067 0.000 1.048 234 D HN 0.641 nan 8.370 nan 0.000 0.523 235 Q N 1.157 120.978 119.800 0.035 0.000 2.364 235 Q HA -0.101 4.239 4.340 0.000 0.000 0.207 235 Q C 1.781 177.791 176.000 0.015 0.000 0.970 235 Q CA 0.968 56.788 55.803 0.029 0.000 0.888 235 Q CB 0.243 29.001 28.738 0.034 0.000 0.951 235 Q HN 0.583 nan 8.270 nan 0.000 0.469 236 S N -0.048 115.657 115.700 0.007 0.000 2.447 236 S HA -0.134 4.336 4.470 0.000 0.000 0.233 236 S C 1.653 176.236 174.600 -0.028 0.000 1.006 236 S CA 0.606 58.806 58.200 0.001 0.000 0.957 236 S CB 0.035 63.241 63.200 0.011 0.000 0.773 236 S HN 0.264 nan 8.310 nan 0.000 0.507 237 Q N 0.753 120.498 119.800 -0.092 0.000 2.435 237 Q HA 0.273 4.613 4.340 0.000 0.000 0.207 237 Q C 0.232 176.212 176.000 -0.034 0.000 0.956 237 Q CA 0.761 56.475 55.803 -0.149 0.000 0.917 237 Q CB -0.036 28.385 28.738 -0.528 0.000 0.997 237 Q HN 0.635 nan 8.270 nan 0.000 0.497 238 E N 0.638 120.841 120.200 0.006 0.000 2.281 238 E HA 0.127 4.477 4.350 0.000 0.000 0.262 238 E C -0.767 175.862 176.600 0.048 0.000 0.933 238 E CA -0.709 55.713 56.400 0.036 0.000 0.809 238 E CB 1.008 30.739 29.700 0.052 0.000 1.242 238 E HN -0.044 nan 8.360 nan 0.000 0.418 239 D N 2.524 122.965 120.400 0.068 0.000 2.472 239 D HA -0.026 4.614 4.640 0.000 0.000 0.248 239 D C -1.413 174.944 176.300 0.095 0.000 1.174 239 D CA -1.215 52.841 54.000 0.093 0.000 0.883 239 D CB 0.835 41.722 40.800 0.145 0.000 1.149 239 D HN 0.011 nan 8.370 nan 0.000 0.488 240 P HA -0.135 nan 4.420 nan 0.000 0.223 240 P C 1.051 178.387 177.300 0.059 0.000 1.144 240 P CA 0.785 63.920 63.100 0.058 0.000 0.783 240 P CB 0.288 32.013 31.700 0.041 0.000 0.771 241 R N 0.236 120.773 120.500 0.062 0.000 2.148 241 R HA -0.076 4.264 4.340 0.000 0.000 0.227 241 R C 2.352 178.698 176.300 0.077 0.000 1.103 241 R CA 1.084 57.178 56.100 -0.010 0.000 0.983 241 R CB -0.341 29.864 30.300 -0.159 0.000 0.874 241 R HN 0.367 nan 8.270 nan 0.000 0.451 242 E N 0.556 120.875 120.200 0.198 0.000 2.051 242 E HA -0.175 4.175 4.350 0.000 0.000 0.192 242 E C 2.056 178.743 176.600 0.144 0.000 0.991 242 E CA 1.269 57.804 56.400 0.226 0.000 0.799 242 E CB -0.109 29.703 29.700 0.188 0.000 0.748 242 E HN 0.351 nan 8.360 nan 0.000 0.449 243 A N 1.196 124.078 122.820 0.104 0.000 1.930 243 A HA -0.226 4.094 4.320 0.000 0.000 0.217 243 A C 2.054 179.694 177.584 0.093 0.000 1.175 243 A CA 1.248 53.335 52.037 0.083 0.000 0.627 243 A CB -0.370 18.667 19.000 0.062 0.000 0.815 243 A HN 0.164 nan 8.150 nan 0.000 0.443 244 Q N -0.455 119.400 119.800 0.092 0.000 2.050 244 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 244 Q C 2.480 178.593 176.000 0.189 0.000 0.980 244 Q CA 1.507 57.387 55.803 0.127 0.000 0.840 244 Q CB -0.433 28.351 28.738 0.077 0.000 0.898 244 Q HN 0.675 nan 8.270 nan 0.000 0.424 245 A N 1.294 124.191 122.820 0.128 0.000 1.865 245 A HA -0.212 4.108 4.320 0.000 0.000 0.217 245 A C 2.354 180.056 177.584 0.196 0.000 1.191 245 A CA 1.868 54.000 52.037 0.158 0.000 0.623 245 A CB -1.102 17.992 19.000 0.156 0.000 0.826 245 A HN 0.427 nan 8.150 nan 0.000 0.444 246 A N 0.267 123.178 122.820 0.152 0.000 1.917 246 A HA -0.273 4.047 4.320 0.000 0.000 0.219 246 A C 2.198 179.828 177.584 0.078 0.000 1.182 246 A CA 2.022 54.127 52.037 0.114 0.000 0.633 246 A CB -0.801 18.252 19.000 0.088 0.000 0.819 246 A HN 0.828 nan 8.150 nan 0.000 0.448 247 Q N -2.709 117.126 119.800 0.058 0.000 2.437 247 Q HA -0.143 4.197 4.340 0.000 0.000 0.210 247 Q C 1.139 177.016 176.000 -0.206 0.000 0.972 247 Q CA 1.074 56.836 55.803 -0.069 0.000 0.903 247 Q CB -0.316 28.367 28.738 -0.092 0.000 0.967 247 Q HN 0.805 nan 8.270 nan 0.000 0.486 248 W N 1.402 122.710 121.300 0.013 0.000 3.239 248 W HA 0.283 4.943 4.660 0.000 0.000 0.368 248 W C -0.515 176.012 176.519 0.012 0.000 1.154 248 W CA -0.223 57.127 57.345 0.009 0.000 1.860 248 W CB 0.746 30.206 29.460 0.001 0.000 1.094 248 W HN 0.188 nan 8.180 nan 0.000 0.643 249 E N 0.398 120.694 120.200 0.160 0.000 2.340 249 E HA -0.217 4.133 4.350 0.000 0.000 0.240 249 E C -0.754 175.928 176.600 0.137 0.000 1.154 249 E CA 0.272 56.743 56.400 0.119 0.000 0.717 249 E CB -1.886 27.866 29.700 0.088 0.000 1.250 249 E HN 0.256 nan 8.360 nan 0.000 0.386 250 L N 0.283 121.599 121.223 0.155 0.000 2.381 250 L HA 0.517 4.857 4.340 0.000 0.000 0.268 250 L C 0.168 177.137 176.870 0.164 0.000 0.997 250 L CA -1.034 53.886 54.840 0.133 0.000 0.818 250 L CB 1.689 43.821 42.059 0.122 0.000 1.310 250 L HN -0.012 nan 8.230 nan 0.000 0.416 251 N N 1.829 120.637 118.700 0.180 0.000 2.446 251 N HA 0.302 5.042 4.740 0.000 0.000 0.265 251 N C -1.623 174.115 175.510 0.381 0.000 0.975 251 N CA -0.317 52.906 53.050 0.290 0.000 0.928 251 N CB 2.121 40.839 38.487 0.385 0.000 1.160 251 N HN 0.453 nan 8.380 nan 0.000 0.495 252 Y N 1.939 122.370 120.300 0.219 0.000 2.364 252 Y HA 0.516 5.066 4.550 0.000 0.000 0.340 252 Y C -1.124 174.907 175.900 0.219 0.000 0.975 252 Y CA -0.670 57.557 58.100 0.210 0.000 1.089 252 Y CB 1.208 39.730 38.460 0.104 0.000 1.192 252 Y HN 0.158 nan 8.280 nan 0.000 0.454 253 V N 5.923 125.561 119.914 -0.459 0.000 2.524 253 V HA 0.613 4.733 4.120 0.000 0.000 0.297 253 V C -0.323 175.357 176.094 -0.692 0.000 1.035 253 V CA -0.892 61.152 62.300 -0.426 0.000 0.867 253 V CB 1.245 32.940 31.823 -0.212 0.000 1.004 253 V HN 1.018 nan 8.190 nan 0.000 0.426 254 A N 5.347 127.796 122.820 -0.619 0.000 2.440 254 A HA 0.709 5.029 4.320 0.000 0.000 0.251 254 A C -0.545 176.957 177.584 -0.136 0.000 1.089 254 A CA 0.278 52.125 52.037 -0.316 0.000 0.779 254 A CB 0.279 19.280 19.000 0.002 0.000 1.022 254 A HN 0.696 nan 8.150 nan 0.000 0.492 255 L N 0.758 121.937 121.223 -0.073 0.000 2.293 255 L HA 0.420 4.761 4.340 0.000 0.000 0.264 255 L C 1.605 178.479 176.870 0.005 0.000 1.029 255 L CA -0.079 54.744 54.840 -0.028 0.000 0.897 255 L CB 1.029 43.079 42.059 -0.017 0.000 1.497 255 L HN 0.870 nan 8.230 nan 0.000 0.495 256 D N -0.826 119.581 120.400 0.011 0.000 2.162 256 D HA 0.000 4.640 4.640 0.000 0.000 0.205 256 D C 0.952 177.268 176.300 0.027 0.000 0.964 256 D CA 0.767 54.779 54.000 0.020 0.000 0.847 256 D CB -0.417 40.393 40.800 0.018 0.000 0.988 256 D HN 0.500 nan 8.370 nan 0.000 0.480 257 G N 1.433 110.248 108.800 0.026 0.000 2.504 257 G HA2 -0.074 3.886 3.960 0.000 0.000 0.291 257 G HA3 -0.074 3.886 3.960 0.000 0.000 0.291 257 G C 0.695 175.617 174.900 0.036 0.000 1.345 257 G CA 0.587 45.705 45.100 0.030 0.000 1.090 257 G HN 0.459 nan 8.290 nan 0.000 0.591 258 N N -2.001 116.721 118.700 0.036 0.000 2.143 258 N HA 0.105 4.845 4.740 0.000 0.000 0.222 258 N C -0.033 175.502 175.510 0.041 0.000 1.264 258 N CA -0.153 52.920 53.050 0.039 0.000 0.897 258 N CB 0.440 38.947 38.487 0.035 0.000 1.092 258 N HN 0.370 nan 8.380 nan 0.000 0.516 259 I N 1.406 122.000 120.570 0.039 0.000 2.330 259 I HA 0.404 4.574 4.170 0.000 0.000 0.286 259 I C 0.538 176.676 176.117 0.035 0.000 1.025 259 I CA -1.065 60.258 61.300 0.038 0.000 1.197 259 I CB 1.257 39.278 38.000 0.035 0.000 1.358 259 I HN 0.028 nan 8.210 nan 0.000 0.467 260 G N 5.303 114.126 108.800 0.039 0.000 2.441 260 G HA2 0.306 4.266 3.960 0.000 0.000 0.243 260 G HA3 0.306 4.266 3.960 0.000 0.000 0.243 260 G C -0.589 174.306 174.900 -0.008 0.000 1.281 260 G CA -0.037 45.080 45.100 0.029 0.000 0.854 260 G HN 0.660 nan 8.290 nan 0.000 0.560 261 C N 2.371 121.652 119.300 -0.032 0.000 2.396 261 C HA 0.675 5.135 4.460 0.000 0.000 0.321 261 C C 0.133 175.044 174.990 -0.132 0.000 1.233 261 C CA -0.702 58.274 59.018 -0.070 0.000 1.440 261 C CB 0.814 28.521 27.740 -0.055 0.000 2.110 261 C HN 0.815 nan 8.230 nan 0.000 0.473 262 M N 4.260 123.760 119.600 -0.167 0.000 2.093 262 M HA 0.744 5.224 4.480 0.000 0.000 0.297 262 M C -1.757 174.443 176.300 -0.166 0.000 0.938 262 M CA -0.027 55.143 55.300 -0.216 0.000 0.920 262 M CB 0.803 33.204 32.600 -0.332 0.000 1.517 262 M HN 0.561 nan 8.290 nan 0.000 0.427 263 V N 3.981 123.788 119.914 -0.178 0.000 3.007 263 V HA 0.541 4.661 4.120 0.000 0.000 0.311 263 V C -0.855 175.166 176.094 -0.121 0.000 1.120 263 V CA -1.012 61.212 62.300 -0.127 0.000 0.980 263 V CB 2.501 34.244 31.823 -0.133 0.000 1.033 263 V HN 0.894 nan 8.190 nan 0.000 0.429 264 N N 1.943 120.609 118.700 -0.056 0.000 2.437 264 N HA 0.674 5.414 4.740 0.000 0.000 0.259 264 N C -0.183 175.310 175.510 -0.028 0.000 0.983 264 N CA 0.200 53.229 53.050 -0.034 0.000 0.937 264 N CB 1.677 40.168 38.487 0.007 0.000 1.122 264 N HN 1.390 nan 8.380 nan 0.000 0.499 265 G N 0.113 108.892 108.800 -0.035 0.000 3.187 265 G HA2 0.277 4.237 3.960 0.000 0.000 0.682 265 G HA3 0.277 4.237 3.960 0.000 0.000 0.682 265 G C 0.402 175.305 174.900 0.005 0.000 1.266 265 G CA -0.305 44.790 45.100 -0.009 0.000 0.902 265 G HN 0.777 nan 8.290 nan 0.000 0.589 266 A N 1.269 124.143 122.820 0.091 0.000 1.898 266 A HA 0.311 4.631 4.320 0.000 0.000 0.216 266 A C 2.732 180.445 177.584 0.215 0.000 1.181 266 A CA 2.630 54.821 52.037 0.256 0.000 0.620 266 A CB -0.724 18.433 19.000 0.263 0.000 0.819 266 A HN 2.224 nan 8.150 nan 0.000 0.442 267 G N -0.476 108.385 108.800 0.102 0.000 2.402 267 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 267 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 267 G C 1.457 176.388 174.900 0.052 0.000 1.162 267 G CA 1.121 46.262 45.100 0.068 0.000 0.777 267 G HN 0.418 nan 8.290 nan 0.000 0.539 268 L N 1.382 122.617 121.223 0.020 0.000 2.093 268 L HA 0.230 4.570 4.340 0.000 0.000 0.208 268 L C 3.053 179.929 176.870 0.010 0.000 1.085 268 L CA 1.818 56.662 54.840 0.006 0.000 0.755 268 L CB -0.802 41.251 42.059 -0.010 0.000 0.904 268 L HN 0.242 nan 8.230 nan 0.000 0.435 269 A N -0.626 122.182 122.820 -0.019 0.000 1.865 269 A HA -0.269 4.051 4.320 0.000 0.000 0.217 269 A C 2.291 179.917 177.584 0.070 0.000 1.191 269 A CA 2.339 54.317 52.037 -0.098 0.000 0.623 269 A CB -0.570 18.148 19.000 -0.469 0.000 0.826 269 A HN 0.493 nan 8.150 nan 0.000 0.444 270 M N -0.696 119.033 119.600 0.215 0.000 2.117 270 M HA -0.098 4.382 4.480 0.000 0.000 0.262 270 M C 2.284 178.644 176.300 0.100 0.000 1.065 270 M CA 1.414 56.832 55.300 0.196 0.000 1.114 270 M CB -0.557 32.139 32.600 0.159 0.000 1.361 270 M HN 0.524 nan 8.290 nan 0.000 0.408 271 G N -0.637 108.207 108.800 0.073 0.000 2.422 271 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 271 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 271 G C 1.470 176.402 174.900 0.054 0.000 1.140 271 G CA 1.314 46.446 45.100 0.053 0.000 0.775 271 G HN 0.355 nan 8.290 nan 0.000 0.545 272 T N 1.239 115.821 114.554 0.047 0.000 2.777 272 T HA -0.069 4.281 4.350 0.000 0.000 0.266 272 T C 2.533 177.262 174.700 0.047 0.000 1.040 272 T CA 1.302 63.427 62.100 0.041 0.000 1.141 272 T CB -0.204 68.673 68.868 0.015 0.000 0.868 272 T HN 0.195 nan 8.240 nan 0.000 0.444 273 M N 1.082 120.712 119.600 0.051 0.000 2.108 273 M HA -0.131 4.349 4.480 0.000 0.000 0.261 273 M C 1.997 178.330 176.300 0.054 0.000 1.066 273 M CA 1.490 56.824 55.300 0.056 0.000 1.107 273 M CB -0.409 32.239 32.600 0.080 0.000 1.356 273 M HN 0.069 nan 8.290 nan 0.000 0.406 274 D N 0.330 120.763 120.400 0.054 0.000 2.144 274 D HA -0.108 4.532 4.640 0.000 0.000 0.199 274 D C 1.837 178.166 176.300 0.048 0.000 0.984 274 D CA 1.134 55.160 54.000 0.042 0.000 0.834 274 D CB -0.265 40.556 40.800 0.035 0.000 0.955 274 D HN 0.378 nan 8.370 nan 0.000 0.465 275 I N 0.119 120.733 120.570 0.073 0.000 2.439 275 I HA -0.192 3.978 4.170 0.000 0.000 0.251 275 I C 1.990 178.211 176.117 0.173 0.000 1.139 275 I CA 0.526 61.902 61.300 0.127 0.000 1.438 275 I CB 0.279 38.366 38.000 0.144 0.000 1.085 275 I HN -0.171 nan 8.210 nan 0.000 0.427 276 V N 0.973 120.955 119.914 0.114 0.000 2.358 276 V HA -0.281 3.840 4.120 0.000 0.000 0.246 276 V C 2.450 178.597 176.094 0.088 0.000 1.047 276 V CA 1.897 64.260 62.300 0.106 0.000 1.035 276 V CB -0.582 31.280 31.823 0.065 0.000 0.658 276 V HN 0.357 nan 8.190 nan 0.000 0.452 277 K N 0.278 120.711 120.400 0.055 0.000 2.097 277 K HA -0.146 4.174 4.320 0.000 0.000 0.205 277 K C 1.845 178.444 176.600 -0.000 0.000 1.050 277 K CA 1.460 57.764 56.287 0.028 0.000 0.938 277 K CB -0.638 31.874 32.500 0.019 0.000 0.718 277 K HN 0.315 nan 8.250 nan 0.000 0.442 278 L N 0.521 121.728 121.223 -0.028 0.000 2.191 278 L HA -0.094 4.246 4.340 0.000 0.000 0.212 278 L C 1.020 177.716 176.870 -0.289 0.000 1.103 278 L CA 1.718 56.469 54.840 -0.149 0.000 0.769 278 L CB -0.320 41.629 42.059 -0.184 0.000 0.908 278 L HN 0.342 nan 8.230 nan 0.000 0.438 279 H N -0.832 118.246 119.070 0.013 0.000 2.524 279 H HA 0.352 4.908 4.556 0.000 0.000 0.299 279 H C 1.360 176.695 175.328 0.012 0.000 1.074 279 H CA 0.519 56.575 56.048 0.012 0.000 1.115 279 H CB -0.035 29.735 29.762 0.013 0.000 1.522 279 H HN 0.386 nan 8.280 nan 0.000 0.543 280 G N 0.525 109.354 108.800 0.049 0.000 2.159 280 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 280 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 280 G C 0.792 175.720 174.900 0.046 0.000 0.977 280 G CA 0.167 45.291 45.100 0.041 0.000 0.652 280 G HN 0.696 nan 8.290 nan 0.000 0.531 281 G N -0.931 107.904 108.800 0.058 0.000 2.522 281 G HA2 0.584 4.545 3.960 0.000 0.000 0.304 281 G HA3 0.584 4.545 3.960 0.000 0.000 0.304 281 G C -0.611 174.312 174.900 0.038 0.000 1.210 281 G CA -0.238 44.892 45.100 0.050 0.000 0.960 281 G HN 0.227 nan 8.290 nan 0.000 0.497 282 E N 0.988 121.209 120.200 0.035 0.000 2.331 282 E HA 0.350 4.701 4.350 0.000 0.000 0.243 282 E C -2.344 174.275 176.600 0.032 0.000 0.925 282 E CA -2.147 54.271 56.400 0.030 0.000 0.760 282 E CB 1.948 31.664 29.700 0.027 0.000 1.254 282 E HN 0.196 nan 8.360 nan 0.000 0.419 283 P HA 0.001 nan 4.420 nan 0.000 0.267 283 P C -0.103 177.215 177.300 0.030 0.000 1.205 283 P CA 0.130 63.249 63.100 0.033 0.000 0.765 283 P CB 1.596 33.318 31.700 0.037 0.000 0.828 284 A N 3.544 126.385 122.820 0.034 0.000 2.132 284 A HA 0.067 4.387 4.320 0.000 0.000 0.213 284 A C 0.877 178.478 177.584 0.029 0.000 1.154 284 A CA 0.604 52.665 52.037 0.040 0.000 0.753 284 A CB -0.366 18.669 19.000 0.057 0.000 0.826 284 A HN 0.802 nan 8.150 nan 0.000 0.469 285 N N -2.208 116.503 118.700 0.018 0.000 3.185 285 N HA 0.240 4.980 4.740 0.000 0.000 0.238 285 N C -1.525 173.995 175.510 0.017 0.000 1.451 285 N CA -0.533 52.495 53.050 -0.037 0.000 0.888 285 N CB 0.587 39.074 38.487 0.000 0.000 1.413 285 N HN 0.078 nan 8.380 nan 0.000 0.511 286 F N 1.214 121.044 119.950 -0.201 0.000 2.458 286 F HA 0.731 5.258 4.527 0.000 0.000 0.336 286 F C -1.415 174.330 175.800 -0.092 0.000 1.114 286 F CA -0.786 57.142 58.000 -0.121 0.000 0.987 286 F CB 1.104 40.028 39.000 -0.127 0.000 1.130 286 F HN 0.481 nan 8.300 nan 0.000 0.458 287 L N 6.656 127.525 121.223 -0.590 0.000 2.580 287 L HA 0.382 4.722 4.340 0.000 0.000 0.266 287 L C -2.059 174.457 176.870 -0.590 0.000 0.955 287 L CA -0.386 54.252 54.840 -0.336 0.000 0.886 287 L CB 1.173 43.207 42.059 -0.043 0.000 1.263 287 L HN 0.800 nan 8.230 nan 0.000 0.406 288 D N 3.799 123.868 120.400 -0.551 0.000 2.381 288 D HA 0.380 5.020 4.640 0.000 0.000 0.235 288 D C 0.657 176.880 176.300 -0.129 0.000 1.068 288 D CA -0.460 53.309 54.000 -0.385 0.000 0.832 288 D CB 1.808 42.423 40.800 -0.308 0.000 1.101 288 D HN 0.292 nan 8.370 nan 0.000 0.515 289 V N 4.165 124.017 119.914 -0.104 0.000 2.453 289 V HA 0.086 4.206 4.120 0.000 0.000 0.247 289 V C 2.291 178.387 176.094 0.004 0.000 1.048 289 V CA 1.534 63.811 62.300 -0.039 0.000 1.049 289 V CB -1.273 30.523 31.823 -0.046 0.000 0.672 289 V HN 0.940 nan 8.190 nan 0.000 0.457 290 G N 0.453 109.253 108.800 -0.000 0.000 3.523 290 G HA2 -0.370 3.590 3.960 0.000 0.000 0.361 290 G HA3 -0.370 3.590 3.960 0.000 0.000 0.361 290 G C 0.859 175.779 174.900 0.033 0.000 1.349 290 G CA 0.756 45.871 45.100 0.024 0.000 1.173 290 G HN 1.218 nan 8.290 nan 0.000 0.709 291 G N 1.111 109.939 108.800 0.047 0.000 2.583 291 G HA2 0.497 4.457 3.960 0.000 0.000 0.230 291 G HA3 0.497 4.457 3.960 0.000 0.000 0.230 291 G C 1.022 175.953 174.900 0.052 0.000 1.249 291 G CA 0.636 45.768 45.100 0.054 0.000 0.857 291 G HN 1.775 nan 8.290 nan 0.000 0.569 292 G N 0.372 109.202 108.800 0.051 0.000 2.118 292 G HA2 0.445 4.405 3.960 0.000 0.000 0.268 292 G HA3 0.445 4.405 3.960 0.000 0.000 0.268 292 G C 1.038 175.970 174.900 0.053 0.000 1.006 292 G CA 0.455 45.584 45.100 0.048 0.000 1.066 292 G HN 1.563 nan 8.290 nan 0.000 0.388 293 A N 3.832 126.676 122.820 0.041 0.000 2.879 293 A HA 0.301 4.621 4.320 0.000 0.000 0.246 293 A C 1.655 179.264 177.584 0.042 0.000 1.921 293 A CA 0.744 52.802 52.037 0.035 0.000 1.626 293 A CB -1.190 17.823 19.000 0.023 0.000 0.790 293 A HN 1.253 nan 8.150 nan 0.000 0.625 294 T N -2.549 112.039 114.554 0.057 0.000 2.748 294 T HA 0.126 4.476 4.350 0.000 0.000 0.304 294 T C 1.190 175.918 174.700 0.045 0.000 1.041 294 T CA 0.358 62.492 62.100 0.057 0.000 1.033 294 T CB 0.718 69.633 68.868 0.079 0.000 0.995 294 T HN 0.500 nan 8.240 nan 0.000 0.536 295 K N 0.360 120.783 120.400 0.038 0.000 2.009 295 K HA -0.199 4.121 4.320 0.000 0.000 0.210 295 K C 2.122 178.722 176.600 0.000 0.000 1.049 295 K CA 2.026 58.327 56.287 0.024 0.000 0.929 295 K CB -0.278 32.233 32.500 0.019 0.000 0.714 295 K HN 0.715 nan 8.250 nan 0.000 0.440 296 E N 0.253 120.459 120.200 0.010 0.000 2.058 296 E HA -0.194 4.156 4.350 0.000 0.000 0.194 296 E C 2.051 178.533 176.600 -0.197 0.000 0.997 296 E CA 1.424 57.795 56.400 -0.049 0.000 0.801 296 E CB -0.175 29.593 29.700 0.112 0.000 0.746 296 E HN 0.273 nan 8.360 nan 0.000 0.450 297 R N 0.303 120.781 120.500 -0.036 0.000 2.096 297 R HA -0.087 4.253 4.340 0.000 0.000 0.235 297 R C 1.989 178.227 176.300 -0.103 0.000 1.127 297 R CA 1.057 57.131 56.100 -0.043 0.000 0.968 297 R CB -0.151 30.225 30.300 0.126 0.000 0.861 297 R HN 0.082 nan 8.270 nan 0.000 0.440 298 V N 0.160 120.053 119.914 -0.036 0.000 2.515 298 V HA -0.187 3.933 4.120 0.000 0.000 0.250 298 V C 2.054 178.195 176.094 0.078 0.000 1.058 298 V CA 2.117 64.422 62.300 0.009 0.000 1.064 298 V CB -0.306 31.571 31.823 0.091 0.000 0.675 298 V HN 0.463 nan 8.190 nan 0.000 0.461 299 T N -0.499 114.056 114.554 0.002 0.000 2.674 299 T HA -0.170 4.180 4.350 0.000 0.000 0.265 299 T C 1.934 176.563 174.700 -0.118 0.000 1.039 299 T CA 1.422 63.513 62.100 -0.014 0.000 1.150 299 T CB -0.228 68.573 68.868 -0.112 0.000 0.864 299 T HN 0.407 nan 8.240 nan 0.000 0.427 300 E N 1.208 121.189 120.200 -0.364 0.000 2.085 300 E HA -0.070 4.280 4.350 0.000 0.000 0.194 300 E C 2.531 178.965 176.600 -0.277 0.000 0.994 300 E CA 1.175 57.276 56.400 -0.497 0.000 0.801 300 E CB -0.616 28.457 29.700 -1.045 0.000 0.743 300 E HN 0.501 nan 8.360 nan 0.000 0.453 301 A N 0.547 123.239 122.820 -0.214 0.000 1.883 301 A HA -0.188 4.132 4.320 0.000 0.000 0.217 301 A C 2.124 179.584 177.584 -0.207 0.000 1.186 301 A CA 1.391 53.303 52.037 -0.208 0.000 0.624 301 A CB -0.889 17.964 19.000 -0.245 0.000 0.822 301 A HN 0.176 nan 8.150 nan 0.000 0.444 302 F N 0.188 120.063 119.950 -0.125 0.000 2.102 302 F HA -0.126 4.401 4.527 0.000 0.000 0.298 302 F C 2.360 178.094 175.800 -0.110 0.000 1.105 302 F CA 1.916 59.858 58.000 -0.096 0.000 1.239 302 F CB -0.278 38.670 39.000 -0.086 0.000 0.991 302 F HN 0.129 nan 8.300 nan 0.000 0.474 303 K N 0.198 120.629 120.400 0.051 0.000 2.044 303 K HA -0.217 4.103 4.320 0.000 0.000 0.210 303 K C 2.047 178.597 176.600 -0.083 0.000 1.049 303 K CA 1.981 58.248 56.287 -0.033 0.000 0.927 303 K CB -0.552 31.890 32.500 -0.096 0.000 0.713 303 K HN 0.268 nan 8.250 nan 0.000 0.443 304 I N 0.905 121.378 120.570 -0.161 0.000 2.163 304 I HA -0.279 3.891 4.170 0.000 0.000 0.240 304 I C 2.286 178.236 176.117 -0.278 0.000 1.081 304 I CA 1.241 62.368 61.300 -0.287 0.000 1.353 304 I CB -0.258 37.493 38.000 -0.415 0.000 1.054 304 I HN 0.125 nan 8.210 nan 0.000 0.407 305 I N 0.507 120.981 120.570 -0.160 0.000 2.286 305 I HA -0.287 3.883 4.170 0.000 0.000 0.248 305 I C 2.176 178.313 176.117 0.033 0.000 1.115 305 I CA 1.532 62.825 61.300 -0.011 0.000 1.392 305 I CB -0.285 37.706 38.000 -0.015 0.000 1.065 305 I HN 0.229 nan 8.210 nan 0.000 0.418 306 L N 0.465 121.708 121.223 0.034 0.000 2.552 306 L HA -0.046 4.294 4.340 0.000 0.000 0.227 306 L C 2.491 179.376 176.870 0.025 0.000 1.146 306 L CA 0.542 55.414 54.840 0.053 0.000 0.858 306 L CB -0.447 41.661 42.059 0.081 0.000 0.969 306 L HN 0.298 nan 8.230 nan 0.000 0.451 307 S N -1.740 113.957 115.700 -0.005 0.000 2.507 307 S HA -0.137 4.333 4.470 0.000 0.000 0.235 307 S C 0.737 175.351 174.600 0.023 0.000 0.988 307 S CA 0.271 58.468 58.200 -0.006 0.000 0.944 307 S CB -0.437 62.738 63.200 -0.041 0.000 0.762 307 S HN 0.387 nan 8.310 nan 0.000 0.526 308 D N 1.405 121.834 120.400 0.048 0.000 2.347 308 D HA 0.241 4.881 4.640 0.000 0.000 0.235 308 D C 0.267 176.599 176.300 0.053 0.000 1.149 308 D CA -0.530 53.511 54.000 0.067 0.000 0.850 308 D CB 0.891 41.755 40.800 0.107 0.000 1.061 308 D HN -0.127 nan 8.370 nan 0.000 0.487 309 D N 2.982 123.407 120.400 0.043 0.000 2.221 309 D HA -0.146 4.494 4.640 0.000 0.000 0.204 309 D C 1.369 177.691 176.300 0.037 0.000 0.982 309 D CA 0.810 54.831 54.000 0.035 0.000 0.857 309 D CB 0.382 41.199 40.800 0.029 0.000 0.934 309 D HN 0.474 nan 8.370 nan 0.000 0.475 310 K N 0.410 120.836 120.400 0.043 0.000 2.362 310 K HA 0.007 4.327 4.320 0.000 0.000 0.200 310 K C 0.645 177.270 176.600 0.043 0.000 1.046 310 K CA 0.033 56.344 56.287 0.041 0.000 0.952 310 K CB -0.143 32.383 32.500 0.043 0.000 0.753 310 K HN 0.077 nan 8.250 nan 0.000 0.466 311 V N 3.566 123.511 119.914 0.051 0.000 2.450 311 V HA -0.018 4.103 4.120 0.000 0.000 0.281 311 V C 1.261 177.384 176.094 0.048 0.000 1.019 311 V CA 0.486 62.819 62.300 0.055 0.000 1.062 311 V CB 0.644 32.508 31.823 0.068 0.000 0.979 311 V HN 0.132 nan 8.190 nan 0.000 0.477 312 K N 3.280 123.706 120.400 0.044 0.000 2.360 312 K HA 0.509 4.829 4.320 0.000 0.000 0.196 312 K C 0.287 176.912 176.600 0.041 0.000 1.049 312 K CA 0.499 56.808 56.287 0.038 0.000 1.049 312 K CB 1.298 33.816 32.500 0.031 0.000 0.881 312 K HN 0.735 nan 8.250 nan 0.000 0.542 313 A N 0.225 123.076 122.820 0.051 0.000 2.605 313 A HA 0.592 4.912 4.320 0.000 0.000 0.294 313 A C -1.484 176.142 177.584 0.069 0.000 1.062 313 A CA -0.585 51.486 52.037 0.057 0.000 0.682 313 A CB 1.607 20.632 19.000 0.043 0.000 1.278 313 A HN -0.137 nan 8.150 nan 0.000 0.410 314 V N 1.697 121.666 119.914 0.092 0.000 2.483 314 V HA 0.529 4.649 4.120 0.000 0.000 0.297 314 V C -0.934 175.196 176.094 0.060 0.000 1.027 314 V CA -0.449 61.901 62.300 0.084 0.000 0.855 314 V CB 1.419 33.346 31.823 0.172 0.000 0.995 314 V HN 0.913 nan 8.190 nan 0.000 0.424 315 L N 7.094 128.326 121.223 0.014 0.000 2.275 315 L HA 0.697 5.037 4.340 0.000 0.000 0.288 315 L C -0.502 176.350 176.870 -0.032 0.000 1.046 315 L CA 0.159 55.002 54.840 0.005 0.000 0.805 315 L CB 1.583 43.645 42.059 0.004 0.000 1.193 315 L HN 0.427 nan 8.230 nan 0.000 0.426 316 V N 5.237 125.141 119.914 -0.017 0.000 2.384 316 V HA 0.494 4.614 4.120 0.000 0.000 0.287 316 V C -0.463 175.620 176.094 -0.018 0.000 1.020 316 V CA -0.583 61.691 62.300 -0.043 0.000 0.850 316 V CB 1.338 33.158 31.823 -0.005 0.000 0.987 316 V HN 0.832 nan 8.190 nan 0.000 0.436 317 N N 5.436 124.121 118.700 -0.024 0.000 2.531 317 N HA 0.467 5.207 4.740 0.000 0.000 0.268 317 N C -1.409 174.113 175.510 0.021 0.000 1.023 317 N CA -0.429 52.624 53.050 0.006 0.000 0.896 317 N CB 1.014 39.510 38.487 0.015 0.000 1.233 317 N HN 0.425 nan 8.380 nan 0.000 0.512 318 I N 3.546 124.136 120.570 0.034 0.000 2.410 318 I HA 0.373 4.543 4.170 0.000 0.000 0.286 318 I C -0.998 175.185 176.117 0.110 0.000 1.009 318 I CA -0.689 60.645 61.300 0.057 0.000 1.111 318 I CB 0.667 38.683 38.000 0.026 0.000 1.262 318 I HN 0.419 nan 8.210 nan 0.000 0.443 319 F N 6.027 125.969 119.950 -0.013 0.000 2.366 319 F HA 0.684 5.211 4.527 0.000 0.000 0.366 319 F C 0.672 176.470 175.800 -0.003 0.000 1.096 319 F CA -0.109 57.887 58.000 -0.006 0.000 1.060 319 F CB 0.827 39.824 39.000 -0.005 0.000 1.282 319 F HN 0.786 nan 8.300 nan 0.000 0.450 320 G N 3.032 112.039 108.800 0.345 0.000 2.553 320 G HA2 0.366 4.326 3.960 0.000 0.000 0.242 320 G HA3 0.366 4.326 3.960 0.000 0.000 0.242 320 G C 0.221 175.200 174.900 0.132 0.000 1.277 320 G CA -0.080 45.169 45.100 0.250 0.000 0.910 320 G HN 2.204 nan 8.290 nan 0.000 0.576 321 G N -2.314 106.545 108.800 0.098 0.000 2.396 321 G HA2 0.327 4.287 3.960 0.000 0.000 0.254 321 G HA3 0.327 4.287 3.960 0.000 0.000 0.254 321 G C 0.829 175.759 174.900 0.049 0.000 1.248 321 G CA 1.015 46.152 45.100 0.062 0.000 1.033 321 G HN 2.316 nan 8.290 nan 0.000 0.502 322 I N -1.915 118.679 120.570 0.039 0.000 3.854 322 I HA 0.478 4.648 4.170 0.000 0.000 0.312 322 I C 0.595 176.730 176.117 0.030 0.000 1.273 322 I CA -0.145 61.175 61.300 0.033 0.000 1.298 322 I CB 0.221 38.239 38.000 0.030 0.000 1.071 322 I HN 0.321 nan 8.210 nan 0.000 0.428 323 V N 2.682 122.615 119.914 0.031 0.000 2.481 323 V HA 0.379 4.499 4.120 0.000 0.000 0.286 323 V C 0.447 176.555 176.094 0.023 0.000 1.042 323 V CA -0.683 61.633 62.300 0.027 0.000 0.928 323 V CB 1.100 32.941 31.823 0.029 0.000 0.986 323 V HN 0.258 nan 8.190 nan 0.000 0.462 324 R N 1.805 122.315 120.500 0.017 0.000 2.590 324 R HA 0.128 4.468 4.340 0.000 0.000 0.274 324 R C 1.021 177.325 176.300 0.006 0.000 1.061 324 R CA -0.420 55.686 56.100 0.011 0.000 1.081 324 R CB 0.203 30.507 30.300 0.007 0.000 0.984 324 R HN 0.858 nan 8.270 nan 0.000 0.448 325 C N 1.631 120.930 119.300 -0.003 0.000 2.396 325 C HA -0.165 4.295 4.460 0.000 0.000 0.277 325 C C 2.190 177.177 174.990 -0.005 0.000 1.231 325 C CA 1.481 60.493 59.018 -0.009 0.000 1.775 325 C CB -0.933 26.790 27.740 -0.028 0.000 2.036 325 C HN 0.906 nan 8.230 nan 0.000 0.484 326 D N 0.513 120.910 120.400 -0.004 0.000 2.183 326 D HA -0.106 4.534 4.640 0.000 0.000 0.203 326 D C 1.887 178.189 176.300 0.003 0.000 0.969 326 D CA 0.989 54.987 54.000 -0.003 0.000 0.842 326 D CB -0.581 40.217 40.800 -0.004 0.000 0.957 326 D HN 0.479 nan 8.370 nan 0.000 0.484 327 L N 0.324 121.551 121.223 0.007 0.000 2.156 327 L HA -0.011 4.329 4.340 0.000 0.000 0.208 327 L C 2.809 179.689 176.870 0.016 0.000 1.095 327 L CA 0.456 55.303 54.840 0.011 0.000 0.770 327 L CB -0.256 41.811 42.059 0.014 0.000 0.914 327 L HN -0.050 nan 8.230 nan 0.000 0.439 328 I N 0.188 120.769 120.570 0.018 0.000 2.226 328 I HA -0.280 3.890 4.170 0.000 0.000 0.245 328 I C 2.812 178.946 176.117 0.029 0.000 1.100 328 I CA 1.194 62.509 61.300 0.025 0.000 1.374 328 I CB -0.401 37.612 38.000 0.022 0.000 1.057 328 I HN 0.211 nan 8.210 nan 0.000 0.413 329 A N 0.493 123.324 122.820 0.018 0.000 1.898 329 A HA -0.226 4.094 4.320 0.000 0.000 0.216 329 A C 1.965 179.555 177.584 0.011 0.000 1.181 329 A CA 1.870 53.917 52.037 0.016 0.000 0.620 329 A CB -0.552 18.450 19.000 0.004 0.000 0.819 329 A HN 0.331 nan 8.150 nan 0.000 0.442 330 D N -0.239 120.165 120.400 0.006 0.000 2.123 330 D HA -0.116 4.524 4.640 0.000 0.000 0.196 330 D C 2.038 178.338 176.300 0.001 0.000 0.992 330 D CA 1.574 55.574 54.000 0.000 0.000 0.833 330 D CB -0.629 40.172 40.800 0.001 0.000 0.954 330 D HN 0.458 nan 8.370 nan 0.000 0.455 331 G N 0.568 109.378 108.800 0.016 0.000 2.408 331 G HA2 -0.152 3.809 3.960 0.000 0.000 0.217 331 G HA3 -0.152 3.809 3.960 0.000 0.000 0.217 331 G C 1.811 176.734 174.900 0.038 0.000 1.150 331 G CA 0.080 45.194 45.100 0.024 0.000 0.776 331 G HN 0.259 nan 8.290 nan 0.000 0.542 332 I N 0.374 120.980 120.570 0.061 0.000 2.315 332 I HA -0.084 4.086 4.170 0.000 0.000 0.248 332 I C 2.593 178.682 176.117 -0.047 0.000 1.117 332 I CA 0.667 62.028 61.300 0.101 0.000 1.404 332 I CB -0.142 37.939 38.000 0.135 0.000 1.071 332 I HN 0.149 nan 8.210 nan 0.000 0.419 333 I N 0.702 121.248 120.570 -0.040 0.000 2.202 333 I HA -0.203 3.967 4.170 0.000 0.000 0.242 333 I C 2.662 178.721 176.117 -0.096 0.000 1.091 333 I CA 1.671 62.927 61.300 -0.073 0.000 1.368 333 I CB -0.791 37.183 38.000 -0.043 0.000 1.058 333 I HN 0.244 nan 8.210 nan 0.000 0.410 334 G N 0.306 109.066 108.800 -0.068 0.000 2.422 334 G HA2 -0.204 3.757 3.960 0.000 0.000 0.218 334 G HA3 -0.204 3.757 3.960 0.000 0.000 0.218 334 G C 1.842 176.678 174.900 -0.106 0.000 1.146 334 G CA 0.802 45.860 45.100 -0.069 0.000 0.769 334 G HN 0.487 nan 8.290 nan 0.000 0.547 335 A N 0.317 123.063 122.820 -0.125 0.000 1.858 335 A HA 0.061 4.381 4.320 0.000 0.000 0.216 335 A C 2.598 179.962 177.584 -0.366 0.000 1.190 335 A CA 1.851 53.777 52.037 -0.185 0.000 0.617 335 A CB -0.755 18.202 19.000 -0.073 0.000 0.827 335 A HN 0.256 nan 8.150 nan 0.000 0.443 336 V N -0.077 119.546 119.914 -0.484 0.000 2.392 336 V HA -0.259 3.861 4.120 0.000 0.000 0.249 336 V C 2.959 178.897 176.094 -0.260 0.000 1.059 336 V CA 2.042 64.056 62.300 -0.477 0.000 1.051 336 V CB -1.321 30.267 31.823 -0.392 0.000 0.658 336 V HN 0.643 nan 8.190 nan 0.000 0.455 337 A N -0.494 122.216 122.820 -0.184 0.000 1.826 337 A HA -0.197 4.123 4.320 0.000 0.000 0.214 337 A C 2.303 179.822 177.584 -0.109 0.000 1.212 337 A CA 1.470 53.434 52.037 -0.122 0.000 0.605 337 A CB -0.660 18.286 19.000 -0.090 0.000 0.861 337 A HN 0.488 nan 8.150 nan 0.000 0.447 338 E N -0.221 119.917 120.200 -0.102 0.000 2.273 338 E HA -0.138 4.212 4.350 0.000 0.000 0.198 338 E C 1.572 178.120 176.600 -0.087 0.000 1.002 338 E CA 1.403 57.754 56.400 -0.082 0.000 0.828 338 E CB -0.024 29.633 29.700 -0.072 0.000 0.747 338 E HN 0.324 nan 8.360 nan 0.000 0.491 339 V N -0.416 119.427 119.914 -0.119 0.000 3.174 339 V HA 0.075 4.195 4.120 0.000 0.000 0.254 339 V C 1.099 177.138 176.094 -0.092 0.000 1.120 339 V CA 0.847 63.086 62.300 -0.101 0.000 1.114 339 V CB 0.393 32.146 31.823 -0.118 0.000 0.756 339 V HN 0.471 nan 8.190 nan 0.000 0.467 340 G N 1.280 110.015 108.800 -0.110 0.000 2.326 340 G HA2 -0.195 3.765 3.960 0.000 0.000 0.286 340 G HA3 -0.195 3.765 3.960 0.000 0.000 0.286 340 G C -0.034 174.811 174.900 -0.091 0.000 1.096 340 G CA 0.153 45.201 45.100 -0.087 0.000 1.003 340 G HN 0.367 nan 8.290 nan 0.000 0.503 341 V N 1.537 121.364 119.914 -0.144 0.000 2.403 341 V HA 0.096 4.217 4.120 0.000 0.000 0.265 341 V C 1.086 177.127 176.094 -0.088 0.000 1.034 341 V CA 0.154 62.370 62.300 -0.141 0.000 1.036 341 V CB 0.550 32.191 31.823 -0.304 0.000 1.032 341 V HN 0.591 nan 8.190 nan 0.000 0.478 342 N N 3.877 122.551 118.700 -0.044 0.000 2.295 342 N HA 0.108 4.848 4.740 0.000 0.000 0.221 342 N C -0.103 175.400 175.510 -0.011 0.000 1.129 342 N CA 0.151 53.184 53.050 -0.028 0.000 0.836 342 N CB 1.153 39.630 38.487 -0.017 0.000 1.040 342 N HN 0.611 nan 8.380 nan 0.000 0.494 343 V N -2.608 117.303 119.914 -0.005 0.000 3.074 343 V HA 0.681 4.801 4.120 0.000 0.000 0.314 343 V C -2.736 173.367 176.094 0.016 0.000 1.117 343 V CA -2.433 59.876 62.300 0.016 0.000 1.014 343 V CB 2.359 34.207 31.823 0.041 0.000 1.057 343 V HN -0.178 nan 8.190 nan 0.000 0.438 344 P HA 0.325 nan 4.420 nan 0.000 0.275 344 P C -0.867 176.462 177.300 0.049 0.000 1.228 344 P CA -0.029 63.085 63.100 0.022 0.000 0.786 344 P CB 1.475 33.186 31.700 0.018 0.000 0.927 345 V N 3.643 123.587 119.914 0.049 0.000 2.487 345 V HA 0.241 4.361 4.120 0.000 0.000 0.298 345 V C 0.238 176.370 176.094 0.063 0.000 1.028 345 V CA -0.727 61.629 62.300 0.094 0.000 0.860 345 V CB 2.117 34.021 31.823 0.135 0.000 0.991 345 V HN 0.275 nan 8.190 nan 0.000 0.427 346 V N 5.722 125.671 119.914 0.058 0.000 2.435 346 V HA 0.581 4.701 4.120 0.000 0.000 0.290 346 V C -0.239 175.876 176.094 0.035 0.000 1.030 346 V CA -0.501 61.819 62.300 0.033 0.000 0.881 346 V CB 1.913 33.746 31.823 0.018 0.000 0.983 346 V HN 0.614 nan 8.190 nan 0.000 0.445 347 V N 5.138 125.066 119.914 0.025 0.000 2.604 347 V HA 0.657 4.777 4.120 0.000 0.000 0.305 347 V C -0.195 175.899 176.094 -0.000 0.000 1.043 347 V CA -0.830 61.482 62.300 0.021 0.000 0.888 347 V CB 2.137 33.979 31.823 0.032 0.000 0.995 347 V HN 0.782 nan 8.190 nan 0.000 0.429 348 R N 4.760 125.256 120.500 -0.006 0.000 2.388 348 R HA 0.595 4.936 4.340 0.000 0.000 0.314 348 R C -1.903 174.376 176.300 -0.033 0.000 0.959 348 R CA -0.496 55.591 56.100 -0.022 0.000 0.851 348 R CB 1.119 31.412 30.300 -0.012 0.000 1.168 348 R HN 0.761 nan 8.270 nan 0.000 0.472 349 L N 3.252 124.440 121.223 -0.058 0.000 2.322 349 L HA 0.534 4.874 4.340 0.000 0.000 0.281 349 L C -0.016 176.756 176.870 -0.164 0.000 1.014 349 L CA -0.777 54.015 54.840 -0.080 0.000 0.815 349 L CB 2.019 44.045 42.059 -0.054 0.000 1.247 349 L HN 0.377 nan 8.230 nan 0.000 0.421 350 E N 1.815 121.860 120.200 -0.258 0.000 2.275 350 E HA 0.761 5.111 4.350 0.000 0.000 0.270 350 E C -0.196 176.178 176.600 -0.376 0.000 0.882 350 E CA -0.169 55.941 56.400 -0.483 0.000 0.758 350 E CB 2.488 31.514 29.700 -1.124 0.000 1.195 350 E HN 0.774 nan 8.360 nan 0.000 0.419 351 G N 2.882 111.523 108.800 -0.265 0.000 2.298 351 G HA2 -0.158 3.802 3.960 0.000 0.000 0.309 351 G HA3 -0.158 3.802 3.960 0.000 0.000 0.309 351 G C -1.000 173.859 174.900 -0.067 0.000 1.279 351 G CA -1.087 43.944 45.100 -0.115 0.000 1.042 351 G HN 0.397 nan 8.290 nan 0.000 0.480 352 N N 1.927 120.611 118.700 -0.027 0.000 2.440 352 N HA 0.210 4.950 4.740 0.000 0.000 0.265 352 N C 0.563 176.060 175.510 -0.022 0.000 1.239 352 N CA 0.945 53.984 53.050 -0.018 0.000 0.909 352 N CB 0.327 38.813 38.487 -0.002 0.000 1.066 352 N HN 0.692 nan 8.380 nan 0.000 0.474 353 N N -0.237 118.448 118.700 -0.024 0.000 2.869 353 N HA -0.195 4.545 4.740 0.000 0.000 0.249 353 N C 0.799 176.290 175.510 -0.032 0.000 1.104 353 N CA 0.850 53.886 53.050 -0.022 0.000 0.760 353 N CB -1.431 37.047 38.487 -0.014 0.000 1.108 353 N HN 0.664 nan 8.380 nan 0.000 0.555 354 A N 0.362 123.154 122.820 -0.048 0.000 1.892 354 A HA -0.213 4.107 4.320 0.000 0.000 0.218 354 A C 1.984 179.540 177.584 -0.048 0.000 1.188 354 A CA 1.950 53.950 52.037 -0.062 0.000 0.631 354 A CB -0.314 18.628 19.000 -0.097 0.000 0.822 354 A HN 0.560 nan 8.150 nan 0.000 0.447 355 E N -1.016 119.159 120.200 -0.042 0.000 2.152 355 E HA -0.120 4.230 4.350 0.000 0.000 0.192 355 E C 1.907 178.492 176.600 -0.025 0.000 0.983 355 E CA 0.995 57.376 56.400 -0.033 0.000 0.818 355 E CB -0.171 29.512 29.700 -0.029 0.000 0.758 355 E HN 0.541 nan 8.360 nan 0.000 0.467 356 L N 0.292 121.502 121.223 -0.022 0.000 2.156 356 L HA 0.042 4.382 4.340 0.000 0.000 0.208 356 L C 2.045 178.906 176.870 -0.016 0.000 1.095 356 L CA 1.883 56.712 54.840 -0.017 0.000 0.770 356 L CB -0.583 41.467 42.059 -0.014 0.000 0.914 356 L HN 0.035 nan 8.230 nan 0.000 0.439 357 G N -0.863 107.926 108.800 -0.018 0.000 2.408 357 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 357 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 357 G C 1.598 176.490 174.900 -0.014 0.000 1.150 357 G CA 0.677 45.769 45.100 -0.014 0.000 0.776 357 G HN 0.612 nan 8.290 nan 0.000 0.542 358 A N 0.861 123.669 122.820 -0.019 0.000 1.877 358 A HA -0.047 4.273 4.320 0.000 0.000 0.216 358 A C 2.204 179.779 177.584 -0.015 0.000 1.186 358 A CA 2.180 54.206 52.037 -0.018 0.000 0.620 358 A CB -0.462 18.524 19.000 -0.024 0.000 0.822 358 A HN 0.400 nan 8.150 nan 0.000 0.443 359 K N -0.082 120.308 120.400 -0.015 0.000 2.057 359 K HA -0.178 4.142 4.320 0.000 0.000 0.207 359 K C 1.991 178.584 176.600 -0.012 0.000 1.049 359 K CA 1.775 58.054 56.287 -0.014 0.000 0.931 359 K CB -0.180 32.312 32.500 -0.013 0.000 0.714 359 K HN 0.451 nan 8.250 nan 0.000 0.440 360 K N 0.457 120.850 120.400 -0.012 0.000 2.097 360 K HA -0.109 4.211 4.320 0.000 0.000 0.206 360 K C 2.106 178.699 176.600 -0.012 0.000 1.049 360 K CA 1.280 57.560 56.287 -0.011 0.000 0.933 360 K CB -0.066 32.428 32.500 -0.010 0.000 0.717 360 K HN 0.176 nan 8.250 nan 0.000 0.442 361 L N 0.222 121.438 121.223 -0.011 0.000 2.027 361 L HA -0.135 4.205 4.340 0.000 0.000 0.206 361 L C 2.592 179.454 176.870 -0.013 0.000 1.074 361 L CA 1.066 55.900 54.840 -0.011 0.000 0.745 361 L CB -0.581 41.475 42.059 -0.005 0.000 0.898 361 L HN 0.188 nan 8.230 nan 0.000 0.433 362 A N -0.220 122.593 122.820 -0.013 0.000 1.933 362 A HA -0.213 4.107 4.320 0.000 0.000 0.218 362 A C 1.751 179.326 177.584 -0.014 0.000 1.175 362 A CA 1.938 53.967 52.037 -0.013 0.000 0.628 362 A CB -0.423 18.569 19.000 -0.012 0.000 0.814 362 A HN 0.371 nan 8.150 nan 0.000 0.444 363 D N -0.403 119.989 120.400 -0.014 0.000 2.355 363 D HA -0.031 4.609 4.640 0.000 0.000 0.218 363 D C 2.203 178.493 176.300 -0.017 0.000 1.004 363 D CA 1.101 55.092 54.000 -0.014 0.000 0.880 363 D CB -0.091 40.701 40.800 -0.013 0.000 0.911 363 D HN 0.593 nan 8.370 nan 0.000 0.528 364 S N -0.411 115.277 115.700 -0.019 0.000 2.402 364 S HA 0.025 4.495 4.470 0.000 0.000 0.229 364 S C 1.999 176.584 174.600 -0.025 0.000 1.021 364 S CA 1.211 59.397 58.200 -0.024 0.000 0.974 364 S CB -0.194 62.988 63.200 -0.030 0.000 0.800 364 S HN 0.293 nan 8.310 nan 0.000 0.484 365 G N 0.821 109.607 108.800 -0.023 0.000 2.199 365 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 365 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 365 G C 0.056 174.939 174.900 -0.028 0.000 0.982 365 G CA 0.315 45.401 45.100 -0.023 0.000 0.632 365 G HN 0.561 nan 8.290 nan 0.000 0.529 366 L N 0.397 121.599 121.223 -0.035 0.000 2.472 366 L HA 0.314 4.654 4.340 0.000 0.000 0.260 366 L C 1.042 177.890 176.870 -0.037 0.000 1.209 366 L CA -0.653 54.160 54.840 -0.045 0.000 0.817 366 L CB 0.276 42.297 42.059 -0.064 0.000 1.106 366 L HN 0.100 nan 8.230 nan 0.000 0.479 367 N N 2.623 121.300 118.700 -0.039 0.000 2.819 367 N HA 0.234 4.974 4.740 0.000 0.000 0.284 367 N C -1.110 174.387 175.510 -0.021 0.000 1.196 367 N CA 0.249 53.283 53.050 -0.025 0.000 1.114 367 N CB -0.538 37.936 38.487 -0.021 0.000 1.437 367 N HN 0.361 nan 8.380 nan 0.000 0.518 368 I N 3.623 124.183 120.570 -0.017 0.000 2.500 368 I HA 0.280 4.450 4.170 0.000 0.000 0.286 368 I C -0.541 175.575 176.117 -0.001 0.000 1.063 368 I CA -0.844 60.453 61.300 -0.004 0.000 1.062 368 I CB 1.524 39.518 38.000 -0.010 0.000 1.223 368 I HN -0.028 nan 8.210 nan 0.000 0.435 369 I N 4.797 125.370 120.570 0.006 0.000 2.365 369 I HA 0.404 4.574 4.170 0.000 0.000 0.291 369 I C 0.743 176.860 176.117 0.001 0.000 1.004 369 I CA -0.521 60.779 61.300 0.000 0.000 1.311 369 I CB 1.435 39.435 38.000 -0.000 0.000 1.401 369 I HN 0.560 nan 8.210 nan 0.000 0.491 370 A N 5.882 128.699 122.820 -0.006 0.000 2.279 370 A HA 0.700 5.020 4.320 0.000 0.000 0.306 370 A C 0.521 178.096 177.584 -0.015 0.000 1.300 370 A CA -0.447 51.584 52.037 -0.009 0.000 0.925 370 A CB 0.115 19.108 19.000 -0.013 0.000 1.152 370 A HN 0.870 nan 8.150 nan 0.000 0.544 371 A N 3.051 125.861 122.820 -0.017 0.000 2.313 371 A HA 0.542 4.862 4.320 0.000 0.000 0.261 371 A C 0.327 177.893 177.584 -0.030 0.000 1.090 371 A CA -0.296 51.727 52.037 -0.023 0.000 0.807 371 A CB 0.248 19.234 19.000 -0.025 0.000 1.055 371 A HN 0.723 nan 8.150 nan 0.000 0.492 372 K N 1.069 121.450 120.400 -0.032 0.000 2.423 372 K HA 0.509 4.829 4.320 0.000 0.000 0.234 372 K C 0.107 176.687 176.600 -0.034 0.000 1.051 372 K CA 0.433 56.700 56.287 -0.033 0.000 1.021 372 K CB 0.691 33.175 32.500 -0.028 0.000 1.474 372 K HN 1.468 nan 8.250 nan 0.000 0.474 373 G N 0.963 109.740 108.800 -0.038 0.000 2.707 373 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 373 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 373 G C -0.059 174.828 174.900 -0.022 0.000 1.315 373 G CA -0.823 44.260 45.100 -0.028 0.000 0.832 373 G HN 0.360 nan 8.290 nan 0.000 0.573 374 L N 0.520 121.742 121.223 -0.001 0.000 2.044 374 L HA 0.128 4.468 4.340 0.000 0.000 0.205 374 L C 3.082 179.933 176.870 -0.032 0.000 1.075 374 L CA 3.354 58.198 54.840 0.006 0.000 0.747 374 L CB -1.038 41.050 42.059 0.048 0.000 0.903 374 L HN 0.867 nan 8.230 nan 0.000 0.435 375 T N -0.751 113.778 114.554 -0.042 0.000 2.684 375 T HA -0.240 4.110 4.350 0.000 0.000 0.267 375 T C 1.523 176.089 174.700 -0.223 0.000 1.036 375 T CA 1.722 63.736 62.100 -0.143 0.000 1.148 375 T CB -0.407 68.417 68.868 -0.074 0.000 0.863 375 T HN 0.485 nan 8.240 nan 0.000 0.436 376 D N 1.181 121.509 120.400 -0.121 0.000 2.117 376 D HA -0.053 4.587 4.640 0.000 0.000 0.197 376 D C 2.222 178.465 176.300 -0.095 0.000 0.987 376 D CA 1.294 55.232 54.000 -0.103 0.000 0.829 376 D CB -0.366 40.398 40.800 -0.059 0.000 0.961 376 D HN 0.347 nan 8.370 nan 0.000 0.460 377 A N 0.403 123.180 122.820 -0.071 0.000 1.933 377 A HA 0.054 4.374 4.320 0.000 0.000 0.218 377 A C 2.382 179.933 177.584 -0.054 0.000 1.175 377 A CA 2.197 54.206 52.037 -0.046 0.000 0.628 377 A CB -1.067 17.918 19.000 -0.025 0.000 0.814 377 A HN 0.349 nan 8.150 nan 0.000 0.444 378 A N -0.609 122.158 122.820 -0.088 0.000 1.858 378 A HA -0.216 4.104 4.320 0.000 0.000 0.216 378 A C 2.119 179.649 177.584 -0.090 0.000 1.190 378 A CA 1.696 53.690 52.037 -0.072 0.000 0.617 378 A CB -0.703 18.252 19.000 -0.074 0.000 0.827 378 A HN 0.618 nan 8.150 nan 0.000 0.443 379 Q N -0.605 119.072 119.800 -0.204 0.000 2.096 379 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 379 Q C 2.323 178.294 176.000 -0.049 0.000 0.982 379 Q CA 1.844 57.573 55.803 -0.122 0.000 0.850 379 Q CB -0.220 28.425 28.738 -0.155 0.000 0.901 379 Q HN 0.749 nan 8.270 nan 0.000 0.422 380 Q N -0.192 119.578 119.800 -0.050 0.000 2.119 380 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 380 Q C 2.299 178.295 176.000 -0.006 0.000 0.972 380 Q CA 1.675 57.464 55.803 -0.023 0.000 0.847 380 Q CB 0.024 28.749 28.738 -0.022 0.000 0.903 380 Q HN 0.402 nan 8.270 nan 0.000 0.433 381 V N -2.298 117.614 119.914 -0.002 0.000 2.548 381 V HA -0.128 3.992 4.120 0.000 0.000 0.249 381 V C 2.200 178.306 176.094 0.020 0.000 1.055 381 V CA 0.942 63.250 62.300 0.014 0.000 1.065 381 V CB -0.847 30.987 31.823 0.019 0.000 0.681 381 V HN 0.041 nan 8.190 nan 0.000 0.462 382 V N 1.097 121.025 119.914 0.023 0.000 2.295 382 V HA -0.182 3.938 4.120 0.000 0.000 0.246 382 V C 3.011 179.121 176.094 0.027 0.000 1.049 382 V CA 2.298 64.619 62.300 0.035 0.000 1.024 382 V CB -1.069 30.787 31.823 0.056 0.000 0.648 382 V HN 0.604 nan 8.190 nan 0.000 0.447 383 A N -0.230 122.601 122.820 0.018 0.000 1.969 383 A HA -0.012 4.308 4.320 0.000 0.000 0.218 383 A C 2.294 179.886 177.584 0.014 0.000 1.169 383 A CA 1.657 53.703 52.037 0.015 0.000 0.635 383 A CB -0.592 18.412 19.000 0.008 0.000 0.810 383 A HN 0.576 nan 8.150 nan 0.000 0.445 384 A N -0.189 122.640 122.820 0.014 0.000 2.168 384 A HA 0.159 4.479 4.320 0.000 0.000 0.215 384 A C 1.794 179.389 177.584 0.019 0.000 1.152 384 A CA 1.496 53.542 52.037 0.015 0.000 0.716 384 A CB -0.665 18.344 19.000 0.017 0.000 0.794 384 A HN 1.140 nan 8.150 nan 0.000 0.465 385 V N -2.992 116.934 119.914 0.021 0.000 3.578 385 V HA 0.236 4.356 4.120 0.000 0.000 0.290 385 V C 0.405 176.511 176.094 0.020 0.000 1.376 385 V CA -0.118 62.196 62.300 0.023 0.000 1.083 385 V CB -0.720 31.119 31.823 0.027 0.000 0.911 385 V HN 0.432 nan 8.190 nan 0.000 0.433 386 E N 1.207 121.418 120.200 0.018 0.000 2.465 386 E HA 0.364 4.714 4.350 0.000 0.000 0.260 386 E C 1.495 178.104 176.600 0.015 0.000 0.980 386 E CA 1.125 57.535 56.400 0.017 0.000 0.927 386 E CB 0.328 30.038 29.700 0.015 0.000 0.934 386 E HN 0.679 nan 8.360 nan 0.000 0.459 387 G N 4.122 112.931 108.800 0.014 0.000 2.347 387 G HA2 -0.324 3.636 3.960 0.000 0.000 0.247 387 G HA3 -0.324 3.636 3.960 0.000 0.000 0.247 387 G C 0.331 175.238 174.900 0.013 0.000 1.037 387 G CA 0.588 45.696 45.100 0.012 0.000 0.622 387 G HN 0.528 nan 8.290 nan 0.000 0.521 388 K N 0.000 120.409 120.400 0.015 0.000 2.780 388 K HA 0.000 4.320 4.320 0.000 0.000 0.191 388 K CA 0.000 56.296 56.287 0.015 0.000 0.838 388 K CB 0.000 32.510 32.500 0.017 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543