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 3g6e_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 1.235 121.033 119.800 -0.003 0.000 2.729 2 Q HA -0.103 4.237 4.340 0.000 0.000 0.184 2 Q C -2.201 173.797 176.000 -0.003 0.000 1.453 2 Q CA -0.111 55.690 55.803 -0.004 0.000 0.579 2 Q CB -0.279 28.455 28.738 -0.007 0.000 0.717 2 Q HN 0.157 nan 8.270 nan 0.000 0.316 3 P HA 0.048 nan 4.420 nan 0.000 0.267 3 P C -0.652 176.648 177.300 0.000 0.000 1.200 3 P CA -0.012 63.088 63.100 0.001 0.000 0.772 3 P CB 0.780 32.482 31.700 0.003 0.000 0.855 4 S N 2.268 117.969 115.700 0.001 0.000 2.614 4 S HA 0.485 4.955 4.470 0.000 0.000 0.265 4 S C 0.132 174.735 174.600 0.004 0.000 1.303 4 S CA -0.389 57.812 58.200 0.001 0.000 1.000 4 S CB 0.493 63.694 63.200 0.002 0.000 0.935 4 S HN 0.511 nan 8.310 nan 0.000 0.551 5 R N 1.117 121.620 120.500 0.005 0.000 2.633 5 R HA 0.306 4.646 4.340 0.000 0.000 0.255 5 R C -3.340 172.967 176.300 0.012 0.000 1.106 5 R CA -1.169 54.937 56.100 0.009 0.000 0.959 5 R CB 0.506 30.811 30.300 0.008 0.000 1.259 5 R HN 0.470 nan 8.270 nan 0.000 0.453 6 P HA 0.183 nan 4.420 nan 0.000 0.272 6 P C -0.746 176.571 177.300 0.027 0.000 1.223 6 P CA -0.428 62.686 63.100 0.023 0.000 0.784 6 P CB 0.482 32.200 31.700 0.030 0.000 0.923 7 R N 1.190 121.707 120.500 0.028 0.000 2.784 7 R HA 0.192 4.532 4.340 0.000 0.000 0.266 7 R C -0.325 176.011 176.300 0.061 0.000 1.044 7 R CA -0.313 55.803 56.100 0.028 0.000 1.151 7 R CB 0.119 30.428 30.300 0.015 0.000 1.037 7 R HN 0.165 nan 8.270 nan 0.000 0.478 8 K N 1.754 122.193 120.400 0.065 0.000 2.292 8 K HA 0.231 4.551 4.320 0.000 0.000 0.290 8 K C 0.372 177.136 176.600 0.274 0.000 1.083 8 K CA 0.801 57.169 56.287 0.135 0.000 0.918 8 K CB 0.440 33.013 32.500 0.120 0.000 1.089 8 K HN 0.929 nan 8.250 nan 0.000 0.473 9 G N 1.556 110.515 108.800 0.266 0.000 2.758 9 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 9 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 9 G C -0.445 174.661 174.900 0.343 0.000 1.389 9 G CA -0.355 44.953 45.100 0.346 0.000 0.845 9 G HN 0.549 nan 8.290 nan 0.000 0.572 10 S N -0.908 114.986 115.700 0.324 0.000 2.585 10 S HA 0.584 5.054 4.470 0.000 0.000 0.277 10 S C 1.065 175.904 174.600 0.399 0.000 1.241 10 S CA -0.619 57.778 58.200 0.328 0.000 1.041 10 S CB 1.175 64.616 63.200 0.401 0.000 0.987 10 S HN 1.004 nan 8.310 nan 0.000 0.512 11 L N 4.450 125.825 121.223 0.253 0.000 2.607 11 L HA 0.377 4.717 4.340 0.000 0.000 0.228 11 L C 2.065 178.992 176.870 0.094 0.000 1.123 11 L CA 0.830 55.787 54.840 0.196 0.000 0.890 11 L CB -0.589 41.529 42.059 0.098 0.000 1.103 11 L HN 0.933 nan 8.230 nan 0.000 0.468 12 G N -2.259 106.550 108.800 0.015 0.000 2.985 12 G HA2 -0.083 3.877 3.960 0.000 0.000 0.209 12 G HA3 -0.083 3.877 3.960 0.000 0.000 0.209 12 G C 0.668 175.297 174.900 -0.452 0.000 1.165 12 G CA -0.001 44.950 45.100 -0.247 0.000 0.776 12 G HN 0.293 nan 8.290 nan 0.000 0.541 13 F N 1.103 121.041 119.950 -0.019 0.000 2.855 13 F HA 0.439 4.966 4.527 0.000 0.000 0.317 13 F C 1.253 176.989 175.800 -0.106 0.000 1.169 13 F CA -0.867 57.086 58.000 -0.078 0.000 1.299 13 F CB 0.993 39.925 39.000 -0.115 0.000 0.962 13 F HN 0.074 nan 8.300 nan 0.000 0.506 14 G N 0.650 109.489 108.800 0.064 0.000 2.471 14 G HA2 0.616 4.576 3.960 0.000 0.000 0.332 14 G HA3 0.616 4.576 3.960 0.000 0.000 0.332 14 G C -2.355 172.554 174.900 0.015 0.000 1.176 14 G CA -1.283 43.848 45.100 0.052 0.000 0.949 14 G HN -0.066 nan 8.290 nan 0.000 0.488 15 P HA 0.341 nan 4.420 nan 0.000 0.280 15 P C -0.436 176.856 177.300 -0.014 0.000 1.244 15 P CA -0.622 62.503 63.100 0.043 0.000 0.784 15 P CB 1.486 33.215 31.700 0.049 0.000 0.913 16 R N 2.049 122.539 120.500 -0.017 0.000 4.045 16 R HA 0.052 4.392 4.340 0.000 0.000 0.174 16 R C 0.804 177.109 176.300 0.008 0.000 1.805 16 R CA 0.206 56.194 56.100 -0.186 0.000 1.368 16 R CB -0.688 29.530 30.300 -0.135 0.000 1.362 16 R HN 0.493 nan 8.270 nan 0.000 0.777 17 K N -0.715 119.713 120.400 0.046 0.000 2.313 17 K HA 0.469 4.789 4.320 0.000 0.000 0.235 17 K C -0.539 176.226 176.600 0.274 0.000 1.035 17 K CA -1.054 55.328 56.287 0.159 0.000 0.868 17 K CB 1.358 33.918 32.500 0.100 0.000 1.232 17 K HN -0.039 nan 8.250 nan 0.000 0.459 18 R N 0.774 121.409 120.500 0.225 0.000 2.537 18 R HA 0.045 4.385 4.340 0.000 0.000 0.280 18 R C 0.003 176.437 176.300 0.224 0.000 1.058 18 R CA -0.079 56.188 56.100 0.279 0.000 1.057 18 R CB 0.880 31.315 30.300 0.225 0.000 0.973 18 R HN 0.590 nan 8.270 nan 0.000 0.438 19 S N 0.979 116.786 115.700 0.179 0.000 2.562 19 S HA -0.009 4.461 4.470 0.000 0.000 0.281 19 S C 1.126 175.765 174.600 0.065 0.000 1.333 19 S CA -0.428 57.782 58.200 0.017 0.000 1.052 19 S CB 1.000 64.067 63.200 -0.221 0.000 0.884 19 S HN 0.604 nan 8.310 nan 0.000 0.506 20 T N 3.562 118.137 114.554 0.035 0.000 2.737 20 T HA 0.018 4.368 4.350 0.000 0.000 0.265 20 T C 0.462 175.185 174.700 0.039 0.000 1.038 20 T CA 0.989 63.117 62.100 0.047 0.000 1.144 20 T CB -0.036 68.851 68.868 0.031 0.000 0.866 20 T HN 0.543 nan 8.240 nan 0.000 0.434 21 S N 0.482 116.178 115.700 -0.008 0.000 2.482 21 S HA 0.316 4.786 4.470 0.000 0.000 0.303 21 S C 0.706 175.258 174.600 -0.081 0.000 1.091 21 S CA -0.732 57.459 58.200 -0.016 0.000 1.057 21 S CB 2.517 65.705 63.200 -0.021 0.000 1.031 21 S HN 0.366 nan 8.310 nan 0.000 0.485 22 E N 1.898 122.072 120.200 -0.044 0.000 2.285 22 E HA -0.028 4.322 4.350 0.000 0.000 0.194 22 E C -0.202 176.330 176.600 -0.113 0.000 0.997 22 E CA 0.580 56.917 56.400 -0.105 0.000 0.845 22 E CB 0.280 30.010 29.700 0.050 0.000 0.782 22 E HN 0.519 nan 8.360 nan 0.000 0.491 23 T N 3.642 118.154 114.554 -0.071 0.000 2.729 23 T HA 0.218 4.568 4.350 0.000 0.000 0.296 23 T C -2.505 172.116 174.700 -0.132 0.000 0.928 23 T CA -1.435 60.615 62.100 -0.084 0.000 1.045 23 T CB 1.335 70.187 68.868 -0.027 0.000 0.902 23 T HN 0.050 nan 8.240 nan 0.000 0.500 24 P HA 0.206 nan 4.420 nan 0.000 0.269 24 P C -0.428 176.695 177.300 -0.295 0.000 1.209 24 P CA -0.446 62.480 63.100 -0.290 0.000 0.776 24 P CB 0.544 31.997 31.700 -0.412 0.000 0.876 25 R N 2.894 123.224 120.500 -0.284 0.000 2.388 25 R HA 0.378 4.718 4.340 0.000 0.000 0.314 25 R C -0.423 175.713 176.300 -0.272 0.000 0.959 25 R CA -0.669 55.315 56.100 -0.193 0.000 0.851 25 R CB 0.127 30.387 30.300 -0.067 0.000 1.168 25 R HN 0.450 nan 8.270 nan 0.000 0.472 26 F N 1.977 121.798 119.950 -0.216 0.000 2.529 26 F HA -0.031 4.496 4.527 0.000 0.000 0.365 26 F C 1.912 177.451 175.800 -0.434 0.000 1.102 26 F CA 0.302 58.040 58.000 -0.437 0.000 1.271 26 F CB 0.695 39.149 39.000 -0.911 0.000 1.120 26 F HN 0.578 nan 8.300 nan 0.000 0.579 27 N N -0.129 118.483 118.700 -0.147 0.000 2.254 27 N HA 0.079 4.819 4.740 0.000 0.000 0.190 27 N C -0.185 175.199 175.510 -0.211 0.000 1.107 27 N CA -0.096 52.866 53.050 -0.147 0.000 0.869 27 N CB 0.614 39.050 38.487 -0.085 0.000 0.983 27 N HN 0.349 nan 8.380 nan 0.000 0.487 28 S N -1.006 114.479 115.700 -0.358 0.000 2.564 28 S HA 0.572 5.042 4.470 0.000 0.000 0.274 28 S C -2.128 172.118 174.600 -0.591 0.000 1.124 28 S CA -0.847 57.157 58.200 -0.326 0.000 0.869 28 S CB 0.694 63.802 63.200 -0.154 0.000 1.105 28 S HN 0.347 nan 8.310 nan 0.000 0.472 29 W N 1.804 123.072 121.300 -0.054 0.000 2.962 29 W HA 0.538 5.198 4.660 0.000 0.000 0.341 29 W C -2.455 174.017 176.519 -0.079 0.000 1.155 29 W CA -1.936 55.351 57.345 -0.096 0.000 1.165 29 W CB 0.889 30.300 29.460 -0.081 0.000 1.435 29 W HN 0.498 nan 8.180 nan 0.000 0.546 30 P HA 0.096 nan 4.420 nan 0.000 0.272 30 P C -0.335 177.007 177.300 0.070 0.000 1.240 30 P CA -0.267 62.889 63.100 0.094 0.000 0.791 30 P CB 0.538 32.282 31.700 0.073 0.000 0.978 31 S N -0.189 115.533 115.700 0.036 0.000 2.601 31 S HA 0.210 4.680 4.470 0.000 0.000 0.271 31 S C -0.260 174.339 174.600 -0.001 0.000 1.305 31 S CA -0.780 57.431 58.200 0.018 0.000 1.022 31 S CB 0.227 63.434 63.200 0.012 0.000 0.940 31 S HN 0.265 nan 8.310 nan 0.000 0.525 32 D N 2.538 122.930 120.400 -0.012 0.000 2.338 32 D HA 0.293 4.933 4.640 0.000 0.000 0.255 32 D C -0.186 176.097 176.300 -0.027 0.000 1.237 32 D CA 0.087 54.070 54.000 -0.029 0.000 0.883 32 D CB 1.080 41.859 40.800 -0.034 0.000 1.087 32 D HN 0.553 nan 8.370 nan 0.000 0.485 33 D N 0.949 121.329 120.400 -0.033 0.000 3.012 33 D HA 0.178 4.818 4.640 0.000 0.000 0.230 33 D C 1.640 177.916 176.300 -0.040 0.000 1.477 33 D CA -0.002 53.980 54.000 -0.030 0.000 1.329 33 D CB -0.351 40.435 40.800 -0.023 0.000 0.951 33 D HN 0.349 nan 8.370 nan 0.000 0.224 34 G N 0.130 108.901 108.800 -0.048 0.000 3.078 34 G HA2 0.074 4.034 3.960 0.000 0.000 0.163 34 G HA3 0.074 4.034 3.960 0.000 0.000 0.163 34 G C 0.003 174.856 174.900 -0.078 0.000 1.894 34 G CA -0.059 45.007 45.100 -0.057 0.000 0.951 34 G HN 0.151 nan 8.290 nan 0.000 0.446 35 Q N 0.848 120.588 119.800 -0.099 0.000 2.340 35 Q HA 0.264 4.604 4.340 0.000 0.000 0.249 35 Q C -2.256 173.628 176.000 -0.194 0.000 0.957 35 Q CA -1.431 54.286 55.803 -0.143 0.000 0.882 35 Q CB 1.048 29.697 28.738 -0.148 0.000 1.235 35 Q HN 0.168 nan 8.270 nan 0.000 0.439 36 P HA 0.186 nan 4.420 nan 0.000 0.269 36 P C -0.737 176.301 177.300 -0.436 0.000 1.215 36 P CA 0.038 62.940 63.100 -0.331 0.000 0.780 36 P CB 0.692 32.165 31.700 -0.379 0.000 0.898 37 G N -0.101 108.585 108.800 -0.190 0.000 2.411 37 G HA2 0.351 4.311 3.960 0.000 0.000 0.295 37 G HA3 0.351 4.311 3.960 0.000 0.000 0.295 37 G C -1.435 173.434 174.900 -0.052 0.000 1.542 37 G CA -0.651 44.414 45.100 -0.058 0.000 0.814 37 G HN 0.320 nan 8.290 nan 0.000 0.557 38 V N 0.835 120.720 119.914 -0.048 0.000 2.521 38 V HA 0.144 4.264 4.120 0.000 0.000 0.286 38 V C 0.967 176.990 176.094 -0.118 0.000 1.034 38 V CA 0.289 62.525 62.300 -0.107 0.000 1.045 38 V CB 1.170 32.931 31.823 -0.103 0.000 0.974 38 V HN 0.746 nan 8.190 nan 0.000 0.480 39 Q N 3.349 123.060 119.800 -0.149 0.000 2.294 39 Q HA 0.451 4.791 4.340 0.000 0.000 0.256 39 Q C 0.688 176.756 176.000 0.113 0.000 0.907 39 Q CA 0.167 55.926 55.803 -0.074 0.000 0.954 39 Q CB 0.543 29.230 28.738 -0.086 0.000 1.102 39 Q HN 1.025 nan 8.270 nan 0.000 0.429 40 G N -0.047 108.845 108.800 0.154 0.000 2.325 40 G HA2 0.361 4.321 3.960 0.000 0.000 0.297 40 G HA3 0.361 4.321 3.960 0.000 0.000 0.297 40 G C -2.160 173.092 174.900 0.586 0.000 1.448 40 G CA -0.724 44.638 45.100 0.436 0.000 0.838 40 G HN 0.104 nan 8.290 nan 0.000 0.579 41 F N -0.343 119.940 119.950 0.554 0.000 2.789 41 F HA 0.875 5.402 4.527 0.000 0.000 0.319 41 F C -0.661 175.440 175.800 0.502 0.000 1.168 41 F CA 0.098 58.373 58.000 0.458 0.000 0.934 41 F CB 1.839 41.097 39.000 0.430 0.000 1.375 41 F HN 1.371 nan 8.300 nan 0.000 0.480 42 A N 0.657 123.459 122.820 -0.030 0.000 2.572 42 A HA 0.854 5.174 4.320 0.000 0.000 0.295 42 A C -1.163 176.448 177.584 0.045 0.000 1.072 42 A CA -0.033 52.054 52.037 0.084 0.000 0.691 42 A CB 1.439 20.358 19.000 -0.134 0.000 1.291 42 A HN 1.475 nan 8.150 nan 0.000 0.404 43 G N -0.859 107.991 108.800 0.083 0.000 2.975 43 G HA2 0.633 4.593 3.960 0.000 0.000 0.291 43 G HA3 0.633 4.593 3.960 0.000 0.000 0.291 43 G C -1.992 172.721 174.900 -0.312 0.000 1.334 43 G CA -0.490 44.643 45.100 0.055 0.000 0.843 43 G HN 0.609 nan 8.290 nan 0.000 0.548 44 Y N 0.141 120.513 120.300 0.121 0.000 2.361 44 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 44 Y C 0.467 176.358 175.900 -0.016 0.000 0.965 44 Y CA -0.758 57.386 58.100 0.072 0.000 1.091 44 Y CB 2.391 40.934 38.460 0.139 0.000 1.182 44 Y HN 0.431 nan 8.280 nan 0.000 0.450 45 K N 1.995 122.414 120.400 0.032 0.000 2.447 45 K HA 0.351 4.671 4.320 0.000 0.000 0.281 45 K C 0.315 176.628 176.600 -0.480 0.000 1.031 45 K CA 0.563 56.753 56.287 -0.162 0.000 1.019 45 K CB 0.715 33.132 32.500 -0.138 0.000 0.918 45 K HN 0.923 nan 8.250 nan 0.000 0.476 46 A N 3.719 126.084 122.820 -0.759 0.000 1.938 46 A HA 0.421 4.741 4.320 0.000 0.000 0.207 46 A C 0.790 177.623 177.584 -1.250 0.000 1.292 46 A CA 1.080 52.196 52.037 -1.535 0.000 0.700 46 A CB 0.022 18.270 19.000 -1.253 0.000 0.947 46 A HN 0.894 nan 8.150 nan 0.000 0.476 47 G N -1.939 106.285 108.800 -0.960 0.000 2.344 47 G HA2 0.422 4.382 3.960 0.000 0.000 0.282 47 G HA3 0.422 4.382 3.960 0.000 0.000 0.282 47 G C -1.247 173.415 174.900 -0.397 0.000 1.281 47 G CA -0.475 44.252 45.100 -0.622 0.000 0.877 47 G HN 0.233 nan 8.290 nan 0.000 0.494 48 M N 0.669 120.235 119.600 -0.056 0.000 2.591 48 M HA 0.706 5.186 4.480 0.000 0.000 0.306 48 M C 0.006 176.435 176.300 0.215 0.000 1.190 48 M CA -0.657 54.678 55.300 0.057 0.000 0.889 48 M CB 2.746 35.370 32.600 0.040 0.000 1.728 48 M HN 0.999 nan 8.290 nan 0.000 0.458 49 T N -2.711 111.935 114.554 0.154 0.000 2.754 49 T HA 0.625 4.975 4.350 0.000 0.000 0.296 49 T C -1.183 173.593 174.700 0.127 0.000 1.205 49 T CA -1.008 61.162 62.100 0.118 0.000 1.009 49 T CB 1.669 70.553 68.868 0.027 0.000 1.368 49 T HN 0.804 nan 8.240 nan 0.000 0.509 50 H N -1.238 117.840 119.070 0.014 0.000 2.731 50 H HA 0.855 5.411 4.556 0.000 0.000 0.368 50 H C -1.488 173.835 175.328 -0.008 0.000 1.168 50 H CA -1.173 54.886 56.048 0.017 0.000 1.181 50 H CB 1.607 31.392 29.762 0.038 0.000 1.743 50 H HN 0.646 nan 8.280 nan 0.000 0.547 51 V N 2.021 122.007 119.914 0.121 0.000 2.656 51 V HA 0.379 4.499 4.120 0.000 0.000 0.307 51 V C -0.989 175.187 176.094 0.137 0.000 1.051 51 V CA -0.687 61.643 62.300 0.051 0.000 0.893 51 V CB 1.812 33.650 31.823 0.025 0.000 0.999 51 V HN 0.649 nan 8.190 nan 0.000 0.426 52 V N 7.437 127.447 119.914 0.161 0.000 2.432 52 V HA 0.533 4.653 4.120 0.000 0.000 0.275 52 V C -0.089 176.073 176.094 0.113 0.000 1.043 52 V CA -0.279 62.122 62.300 0.169 0.000 0.925 52 V CB 1.146 33.099 31.823 0.217 0.000 0.985 52 V HN 0.747 nan 8.190 nan 0.000 0.466 53 L N 4.972 126.247 121.223 0.087 0.000 2.350 53 L HA 0.687 5.027 4.340 0.000 0.000 0.260 53 L C -0.499 176.403 176.870 0.052 0.000 1.015 53 L CA -0.352 54.526 54.840 0.063 0.000 0.821 53 L CB 2.483 44.575 42.059 0.055 0.000 1.370 53 L HN 0.392 nan 8.230 nan 0.000 0.416 54 V N 3.032 122.971 119.914 0.041 0.000 2.407 54 V HA 0.313 4.433 4.120 0.000 0.000 0.278 54 V C 0.233 176.345 176.094 0.030 0.000 1.037 54 V CA -0.818 61.502 62.300 0.034 0.000 0.900 54 V CB 1.250 33.090 31.823 0.028 0.000 0.983 54 V HN 0.730 nan 8.190 nan 0.000 0.459 55 N N 3.550 122.268 118.700 0.030 0.000 2.414 55 N HA -0.015 4.725 4.740 0.000 0.000 0.268 55 N C 0.318 175.843 175.510 0.025 0.000 1.286 55 N CA 0.342 53.409 53.050 0.029 0.000 0.896 55 N CB 1.040 39.544 38.487 0.028 0.000 1.093 55 N HN 0.679 nan 8.380 nan 0.000 0.480 56 D N 1.531 121.946 120.400 0.026 0.000 2.301 56 D HA -0.033 4.607 4.640 0.000 0.000 0.206 56 D C 0.084 176.400 176.300 0.026 0.000 0.979 56 D CA 0.340 54.352 54.000 0.021 0.000 0.874 56 D CB 0.267 41.075 40.800 0.014 0.000 0.968 56 D HN 0.617 nan 8.370 nan 0.000 0.510 57 E N 2.155 122.376 120.200 0.035 0.000 2.383 57 E HA -0.028 4.322 4.350 0.000 0.000 0.257 57 E C -1.431 175.187 176.600 0.030 0.000 1.079 57 E CA -1.126 55.298 56.400 0.039 0.000 0.934 57 E CB 0.939 30.666 29.700 0.046 0.000 0.978 57 E HN 0.075 nan 8.360 nan 0.000 0.462 58 P HA -0.118 nan 4.420 nan 0.000 0.226 58 P C 0.090 177.402 177.300 0.020 0.000 1.153 58 P CA 0.902 64.015 63.100 0.022 0.000 0.777 58 P CB 0.397 32.109 31.700 0.020 0.000 0.794 59 N N -0.550 118.164 118.700 0.023 0.000 2.280 59 N HA 0.015 4.755 4.740 0.000 0.000 0.192 59 N C 0.591 176.113 175.510 0.019 0.000 1.109 59 N CA 0.228 53.290 53.050 0.020 0.000 0.855 59 N CB 0.289 38.788 38.487 0.021 0.000 0.974 59 N HN 0.091 nan 8.380 nan 0.000 0.482 60 S N 1.348 117.061 115.700 0.021 0.000 2.562 60 S HA 0.317 4.787 4.470 0.000 0.000 0.275 60 S C -1.698 172.912 174.600 0.017 0.000 1.281 60 S CA -1.312 56.900 58.200 0.021 0.000 1.045 60 S CB 1.518 64.733 63.200 0.024 0.000 0.962 60 S HN -0.097 nan 8.310 nan 0.000 0.503 61 P HA 0.147 nan 4.420 nan 0.000 0.233 61 P C 0.384 177.692 177.300 0.014 0.000 1.167 61 P CA 0.601 63.709 63.100 0.013 0.000 0.770 61 P CB 0.151 31.859 31.700 0.012 0.000 0.837 62 R N -0.155 120.355 120.500 0.016 0.000 2.515 62 R HA 0.116 4.456 4.340 0.000 0.000 0.294 62 R C 0.349 176.660 176.300 0.019 0.000 1.021 62 R CA -0.194 55.917 56.100 0.017 0.000 1.081 62 R CB 0.011 30.322 30.300 0.019 0.000 1.263 62 R HN 0.287 nan 8.270 nan 0.000 0.557 63 E N 0.677 120.888 120.200 0.018 0.000 2.491 63 E HA -0.029 4.321 4.350 0.000 0.000 0.250 63 E C 0.573 177.183 176.600 0.017 0.000 1.061 63 E CA 0.823 57.234 56.400 0.018 0.000 0.942 63 E CB 0.239 29.949 29.700 0.017 0.000 0.957 63 E HN 0.520 nan 8.360 nan 0.000 0.480 64 G N 3.843 112.654 108.800 0.018 0.000 2.195 64 G HA2 -0.255 3.705 3.960 0.000 0.000 0.224 64 G HA3 -0.255 3.705 3.960 0.000 0.000 0.224 64 G C 0.264 175.175 174.900 0.019 0.000 0.990 64 G CA 0.084 45.194 45.100 0.017 0.000 0.639 64 G HN 0.510 nan 8.290 nan 0.000 0.514 65 M N 0.854 120.466 119.600 0.020 0.000 2.368 65 M HA 0.412 4.892 4.480 0.000 0.000 0.311 65 M C 0.354 176.670 176.300 0.027 0.000 1.168 65 M CA -0.334 54.978 55.300 0.021 0.000 1.044 65 M CB 0.803 33.414 32.600 0.019 0.000 1.506 65 M HN 0.102 nan 8.290 nan 0.000 0.475 66 E N 1.824 122.041 120.200 0.029 0.000 2.290 66 E HA 0.117 4.467 4.350 0.000 0.000 0.277 66 E C -0.929 175.696 176.600 0.041 0.000 1.035 66 E CA 0.143 56.566 56.400 0.038 0.000 0.873 66 E CB 0.780 30.503 29.700 0.038 0.000 1.029 66 E HN 0.415 nan 8.360 nan 0.000 0.419 67 E N 1.969 122.199 120.200 0.050 0.000 2.256 67 E HA 0.216 4.566 4.350 0.000 0.000 0.268 67 E C -1.307 175.333 176.600 0.068 0.000 0.877 67 E CA -0.581 55.849 56.400 0.050 0.000 0.757 67 E CB 1.601 31.328 29.700 0.044 0.000 1.183 67 E HN 0.237 nan 8.360 nan 0.000 0.418 68 T N 2.517 117.111 114.554 0.066 0.000 2.743 68 T HA 0.340 4.690 4.350 0.000 0.000 0.293 68 T C -0.592 174.151 174.700 0.071 0.000 0.945 68 T CA -0.398 61.756 62.100 0.089 0.000 1.030 68 T CB 0.835 69.745 68.868 0.069 0.000 0.912 68 T HN 0.135 nan 8.240 nan 0.000 0.483 69 V N 6.909 126.880 119.914 0.094 0.000 2.540 69 V HA 0.396 4.516 4.120 0.000 0.000 0.302 69 V C -2.317 173.835 176.094 0.098 0.000 1.035 69 V CA -2.297 60.050 62.300 0.078 0.000 0.873 69 V CB 2.066 33.931 31.823 0.069 0.000 0.992 69 V HN 0.667 nan 8.190 nan 0.000 0.428 70 P HA 0.360 nan 4.420 nan 0.000 0.275 70 P C -1.111 176.231 177.300 0.070 0.000 1.227 70 P CA -0.094 63.055 63.100 0.082 0.000 0.781 70 P CB 1.137 32.866 31.700 0.048 0.000 0.906 71 V N 2.956 122.913 119.914 0.071 0.000 2.760 71 V HA 0.341 4.461 4.120 0.000 0.000 0.309 71 V C -0.543 175.565 176.094 0.024 0.000 1.077 71 V CA -0.326 62.003 62.300 0.048 0.000 0.910 71 V CB 2.627 34.479 31.823 0.048 0.000 1.008 71 V HN 0.442 nan 8.190 nan 0.000 0.424 72 T N 4.756 119.313 114.554 0.004 0.000 2.749 72 T HA 0.450 4.800 4.350 0.000 0.000 0.287 72 T C -0.287 174.379 174.700 -0.057 0.000 0.970 72 T CA -0.227 61.846 62.100 -0.045 0.000 0.980 72 T CB 1.232 70.070 68.868 -0.050 0.000 0.924 72 T HN 0.392 nan 8.240 nan 0.000 0.456 73 V N 5.789 125.611 119.914 -0.154 0.000 2.455 73 V HA 0.387 4.507 4.120 0.000 0.000 0.273 73 V C 0.108 176.085 176.094 -0.194 0.000 1.045 73 V CA -0.341 61.858 62.300 -0.169 0.000 0.976 73 V CB 0.367 32.002 31.823 -0.313 0.000 0.993 73 V HN 0.762 nan 8.190 nan 0.000 0.475 74 I N 4.159 124.719 120.570 -0.016 0.000 2.466 74 I HA 0.353 4.523 4.170 0.000 0.000 0.289 74 I C 0.162 176.364 176.117 0.143 0.000 1.026 74 I CA -0.423 60.904 61.300 0.045 0.000 1.078 74 I CB 2.015 40.127 38.000 0.188 0.000 1.249 74 I HN 0.561 nan 8.210 nan 0.000 0.429 75 E N 4.850 125.147 120.200 0.161 0.000 2.180 75 E HA 0.173 4.523 4.350 0.000 0.000 0.283 75 E C -0.356 176.414 176.600 0.284 0.000 1.061 75 E CA -0.086 56.464 56.400 0.250 0.000 0.861 75 E CB 0.751 30.630 29.700 0.298 0.000 1.056 75 E HN 0.537 nan 8.360 nan 0.000 0.407 76 T N 1.196 115.900 114.554 0.251 0.000 3.378 76 T HA 0.360 4.710 4.350 0.000 0.000 0.359 76 T C -2.570 172.310 174.700 0.300 0.000 1.815 76 T CA -2.155 60.127 62.100 0.303 0.000 1.509 76 T CB 0.516 69.517 68.868 0.222 0.000 1.049 76 T HN 0.094 nan 8.240 nan 0.000 0.705 77 P HA 0.379 nan 4.420 nan 0.000 0.274 77 P C -2.598 174.845 177.300 0.238 0.000 1.256 77 P CA -1.620 61.598 63.100 0.197 0.000 0.795 77 P CB -0.262 31.532 31.700 0.157 0.000 1.038 78 P HA 0.139 nan 4.420 nan 0.000 0.268 78 P C -0.320 176.957 177.300 -0.038 0.000 1.205 78 P CA 0.753 63.929 63.100 0.125 0.000 0.771 78 P CB 0.275 31.998 31.700 0.038 0.000 0.858 79 M N 2.587 122.048 119.600 -0.232 0.000 2.753 79 M HA 0.460 4.940 4.480 0.000 0.000 0.299 79 M C 0.400 176.489 176.300 -0.352 0.000 1.219 79 M CA -0.720 54.325 55.300 -0.424 0.000 0.900 79 M CB 1.343 33.545 32.600 -0.663 0.000 1.628 79 M HN 0.060 nan 8.290 nan 0.000 0.502 80 R N 0.879 121.172 120.500 -0.345 0.000 2.409 80 R HA 0.496 4.836 4.340 0.000 0.000 0.313 80 R C -1.129 175.144 176.300 -0.045 0.000 0.953 80 R CA -0.536 55.452 56.100 -0.187 0.000 0.849 80 R CB 1.281 31.381 30.300 -0.333 0.000 1.171 80 R HN 0.792 nan 8.270 nan 0.000 0.458 81 A N 3.467 126.353 122.820 0.111 0.000 2.807 81 A HA 0.206 4.526 4.320 0.000 0.000 0.307 81 A C 1.402 178.947 177.584 -0.065 0.000 1.532 81 A CA -0.535 51.488 52.037 -0.024 0.000 1.215 81 A CB -0.306 18.573 19.000 -0.202 0.000 1.127 81 A HN 0.599 nan 8.150 nan 0.000 0.543 82 V N -1.022 118.876 119.914 -0.027 0.000 3.305 82 V HA 0.408 4.528 4.120 0.000 0.000 0.269 82 V C 0.798 176.692 176.094 -0.332 0.000 1.157 82 V CA 1.065 63.359 62.300 -0.009 0.000 1.157 82 V CB -1.662 30.361 31.823 0.333 0.000 0.772 82 V HN 1.302 nan 8.190 nan 0.000 0.498 83 A N -0.136 122.384 122.820 -0.501 0.000 2.601 83 A HA 0.724 5.044 4.320 0.000 0.000 0.291 83 A C -1.566 175.775 177.584 -0.406 0.000 1.075 83 A CA -0.483 51.140 52.037 -0.690 0.000 0.671 83 A CB 1.790 19.824 19.000 -1.610 0.000 1.277 83 A HN 0.312 nan 8.150 nan 0.000 0.417 84 L N 1.547 122.584 121.223 -0.309 0.000 2.345 84 L HA 0.590 4.930 4.340 0.000 0.000 0.274 84 L C -0.231 176.560 176.870 -0.132 0.000 0.999 84 L CA -0.297 54.436 54.840 -0.178 0.000 0.849 84 L CB 1.016 43.004 42.059 -0.118 0.000 1.220 84 L HN 0.970 nan 8.230 nan 0.000 0.422 85 R N 3.852 124.287 120.500 -0.109 0.000 2.486 85 R HA 0.797 5.137 4.340 0.000 0.000 0.286 85 R C -0.950 175.320 176.300 -0.049 0.000 0.999 85 R CA -0.232 55.816 56.100 -0.087 0.000 0.993 85 R CB 1.641 31.887 30.300 -0.089 0.000 1.084 85 R HN 0.774 nan 8.270 nan 0.000 0.487 86 A N 3.456 126.222 122.820 -0.090 0.000 2.386 86 A HA 0.541 4.861 4.320 0.000 0.000 0.311 86 A C -1.793 175.723 177.584 -0.114 0.000 1.068 86 A CA -0.579 51.446 52.037 -0.020 0.000 0.743 86 A CB 0.972 19.968 19.000 -0.007 0.000 1.258 86 A HN 0.689 nan 8.150 nan 0.000 0.429 87 Y N 0.510 120.807 120.300 -0.004 0.000 2.446 87 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 87 Y C 0.582 176.488 175.900 0.011 0.000 1.055 87 Y CA -0.417 57.691 58.100 0.013 0.000 1.101 87 Y CB 1.840 40.309 38.460 0.015 0.000 1.221 87 Y HN 0.805 nan 8.280 nan 0.000 0.460 88 E N 0.406 120.704 120.200 0.163 0.000 2.212 88 E HA 0.372 4.722 4.350 0.000 0.000 0.268 88 E C -1.598 175.069 176.600 0.112 0.000 0.902 88 E CA -1.074 55.390 56.400 0.107 0.000 0.779 88 E CB 1.452 31.194 29.700 0.071 0.000 1.172 88 E HN 0.337 nan 8.360 nan 0.000 0.409 89 D N 3.219 123.665 120.400 0.076 0.000 2.374 89 D HA 0.095 4.735 4.640 0.000 0.000 0.240 89 D C -0.299 176.024 176.300 0.039 0.000 1.229 89 D CA 0.147 54.180 54.000 0.055 0.000 0.895 89 D CB 0.886 41.705 40.800 0.032 0.000 1.046 89 D HN 0.561 nan 8.370 nan 0.000 0.498 90 T N -0.767 113.816 114.554 0.049 0.000 2.944 90 T HA 0.437 4.787 4.350 0.000 0.000 0.284 90 T C -1.929 172.724 174.700 -0.079 0.000 1.010 90 T CA -1.994 60.120 62.100 0.023 0.000 1.025 90 T CB 2.012 70.954 68.868 0.123 0.000 1.079 90 T HN -0.145 nan 8.240 nan 0.000 0.516 91 P HA 0.090 nan 4.420 nan 0.000 0.236 91 P C -0.326 176.635 177.300 -0.565 0.000 1.172 91 P CA 0.720 63.553 63.100 -0.445 0.000 0.759 91 P CB -0.274 31.063 31.700 -0.604 0.000 0.843 92 Y N -1.885 118.434 120.300 0.032 0.000 2.660 92 Y HA 0.464 5.014 4.550 0.000 0.000 0.254 92 Y C 1.554 177.479 175.900 0.041 0.000 1.176 92 Y CA -0.107 58.013 58.100 0.033 0.000 1.195 92 Y CB 0.256 38.737 38.460 0.034 0.000 1.190 92 Y HN -0.061 nan 8.280 nan 0.000 0.535 93 G N 0.630 109.492 108.800 0.102 0.000 2.472 93 G HA2 -0.176 3.784 3.960 0.000 0.000 0.205 93 G HA3 -0.176 3.784 3.960 0.000 0.000 0.205 93 G C -0.977 173.990 174.900 0.113 0.000 1.270 93 G CA -1.080 44.077 45.100 0.093 0.000 0.974 93 G HN 0.113 nan 8.290 nan 0.000 0.542 94 Q N 0.650 120.524 119.800 0.122 0.000 2.296 94 Q HA 0.555 4.895 4.340 0.000 0.000 0.257 94 Q C 0.244 176.425 176.000 0.302 0.000 0.942 94 Q CA -0.117 55.799 55.803 0.188 0.000 0.939 94 Q CB 1.250 30.048 28.738 0.100 0.000 1.198 94 Q HN 0.433 nan 8.270 nan 0.000 0.429 95 R N 3.146 123.817 120.500 0.285 0.000 2.562 95 R HA 0.442 4.782 4.340 0.000 0.000 0.298 95 R C -2.579 173.763 176.300 0.071 0.000 0.961 95 R CA -2.211 54.011 56.100 0.204 0.000 0.881 95 R CB 1.449 31.829 30.300 0.133 0.000 1.159 95 R HN 0.357 nan 8.270 nan 0.000 0.450 96 P HA 0.013 nan 4.420 nan 0.000 0.267 96 P C 0.042 177.229 177.300 -0.188 0.000 1.205 96 P CA 0.165 62.999 63.100 -0.445 0.000 0.765 96 P CB 0.793 32.278 31.700 -0.358 0.000 0.828 97 L N 2.253 123.369 121.223 -0.178 0.000 2.208 97 L HA 0.172 4.512 4.340 0.000 0.000 0.196 97 L C 0.632 177.483 176.870 -0.032 0.000 1.130 97 L CA 1.354 56.157 54.840 -0.061 0.000 0.791 97 L CB 0.026 42.068 42.059 -0.029 0.000 0.969 97 L HN 0.438 nan 8.230 nan 0.000 0.468 98 T N -2.351 112.187 114.554 -0.026 0.000 2.816 98 T HA 0.465 4.815 4.350 0.000 0.000 0.299 98 T C -1.176 173.552 174.700 0.046 0.000 1.230 98 T CA -0.847 61.276 62.100 0.037 0.000 1.007 98 T CB 2.363 71.271 68.868 0.067 0.000 1.289 98 T HN 0.022 nan 8.240 nan 0.000 0.508 99 E N 0.222 120.507 120.200 0.143 0.000 2.266 99 E HA 0.608 4.958 4.350 0.000 0.000 0.268 99 E C -1.313 175.456 176.600 0.282 0.000 0.879 99 E CA -1.051 55.437 56.400 0.146 0.000 0.762 99 E CB 2.596 32.440 29.700 0.239 0.000 1.199 99 E HN 0.393 nan 8.360 nan 0.000 0.422 100 V N 3.117 123.111 119.914 0.132 0.000 2.313 100 V HA 0.285 4.405 4.120 0.000 0.000 0.278 100 V C -0.766 175.398 176.094 0.117 0.000 1.017 100 V CA -0.730 61.715 62.300 0.242 0.000 0.823 100 V CB -0.199 31.682 31.823 0.097 0.000 1.010 100 V HN 0.615 nan 8.190 nan 0.000 0.443 101 W N 2.766 124.180 121.300 0.191 0.000 2.365 101 W HA 0.671 5.331 4.660 0.000 0.000 0.410 101 W C 1.050 177.651 176.519 0.137 0.000 1.634 101 W CA -0.207 57.208 57.345 0.117 0.000 1.761 101 W CB 0.703 30.159 29.460 -0.008 0.000 1.485 101 W HN 0.569 nan 8.180 nan 0.000 0.706 102 T N -2.824 111.946 114.554 0.361 0.000 2.819 102 T HA 0.414 4.764 4.350 0.000 0.000 0.271 102 T C -0.448 174.164 174.700 -0.148 0.000 0.986 102 T CA -0.395 61.703 62.100 -0.003 0.000 0.989 102 T CB 1.298 70.025 68.868 -0.235 0.000 1.396 102 T HN 0.268 nan 8.240 nan 0.000 0.597 103 D N -0.569 119.637 120.400 -0.323 0.000 2.626 103 D HA 0.151 4.791 4.640 0.000 0.000 0.274 103 D C -0.037 175.997 176.300 -0.444 0.000 1.045 103 D CA -0.040 53.825 54.000 -0.226 0.000 0.925 103 D CB 0.378 41.140 40.800 -0.063 0.000 1.260 103 D HN 0.582 nan 8.370 nan 0.000 0.490 104 E N 0.608 120.540 120.200 -0.446 0.000 2.129 104 E HA 0.310 4.660 4.350 0.000 0.000 0.283 104 E C -0.871 175.469 176.600 -0.432 0.000 1.080 104 E CA 0.044 56.268 56.400 -0.293 0.000 0.867 104 E CB 0.586 30.209 29.700 -0.128 0.000 1.056 104 E HN 0.107 nan 8.360 nan 0.000 0.404 105 F N 0.556 120.591 119.950 0.142 0.000 2.579 105 F HA 0.219 4.746 4.527 0.000 0.000 0.324 105 F C 0.584 176.497 175.800 0.188 0.000 1.058 105 F CA -1.102 57.010 58.000 0.185 0.000 0.944 105 F CB 1.362 40.450 39.000 0.146 0.000 1.245 105 F HN 0.423 nan 8.300 nan 0.000 0.477 106 H N 0.911 120.201 119.070 0.367 0.000 2.683 106 H HA 0.045 4.601 4.556 0.000 0.000 0.339 106 H C 1.099 176.527 175.328 0.166 0.000 1.081 106 H CA 0.489 56.682 56.048 0.242 0.000 1.432 106 H CB 1.720 31.662 29.762 0.301 0.000 1.462 106 H HN 0.848 nan 8.280 nan 0.000 0.557 107 S N 3.033 118.498 115.700 -0.392 0.000 2.407 107 S HA -0.211 4.259 4.470 0.000 0.000 0.235 107 S C 0.936 175.423 174.600 -0.189 0.000 1.036 107 S CA 1.650 59.692 58.200 -0.263 0.000 1.013 107 S CB -0.067 62.969 63.200 -0.272 0.000 0.820 107 S HN 0.790 nan 8.310 nan 0.000 0.476 108 E N -0.004 120.060 120.200 -0.228 0.000 2.585 108 E HA 0.324 4.674 4.350 0.000 0.000 0.206 108 E C 0.718 177.361 176.600 0.071 0.000 1.007 108 E CA -0.230 56.161 56.400 -0.015 0.000 1.028 108 E CB 0.499 30.220 29.700 0.034 0.000 1.087 108 E HN 0.373 nan 8.360 nan 0.000 0.455 109 L N 1.400 122.652 121.223 0.047 0.000 2.341 109 L HA -0.028 4.312 4.340 0.000 0.000 0.214 109 L C 1.530 178.351 176.870 -0.081 0.000 1.115 109 L CA 1.311 56.122 54.840 -0.049 0.000 0.820 109 L CB 0.187 42.191 42.059 -0.092 0.000 0.944 109 L HN 0.106 nan 8.230 nan 0.000 0.452 110 D N -1.115 119.243 120.400 -0.071 0.000 2.378 110 D HA -0.188 4.452 4.640 0.000 0.000 0.227 110 D C 1.688 177.953 176.300 -0.058 0.000 1.012 110 D CA 0.449 54.398 54.000 -0.085 0.000 0.905 110 D CB -0.256 40.494 40.800 -0.082 0.000 0.895 110 D HN 0.388 nan 8.370 nan 0.000 0.532 111 R N -0.378 120.100 120.500 -0.037 0.000 2.240 111 R HA 0.083 4.423 4.340 0.000 0.000 0.203 111 R C 1.280 177.569 176.300 -0.018 0.000 1.011 111 R CA 0.998 57.086 56.100 -0.020 0.000 1.007 111 R CB 0.325 30.625 30.300 -0.000 0.000 0.911 111 R HN 0.197 nan 8.270 nan 0.000 0.468 112 T N -0.304 114.233 114.554 -0.028 0.000 3.138 112 T HA 0.258 4.608 4.350 0.000 0.000 0.245 112 T C 0.671 175.350 174.700 -0.035 0.000 0.982 112 T CA 0.066 62.154 62.100 -0.018 0.000 1.134 112 T CB 0.345 69.209 68.868 -0.006 0.000 1.032 112 T HN -0.085 nan 8.240 nan 0.000 0.442 113 L N 1.483 122.667 121.223 -0.065 0.000 2.365 113 L HA 0.534 4.874 4.340 0.000 0.000 0.267 113 L C -0.584 176.201 176.870 -0.142 0.000 1.033 113 L CA -0.983 53.799 54.840 -0.097 0.000 0.802 113 L CB 0.742 42.732 42.059 -0.114 0.000 1.267 113 L HN 0.006 nan 8.230 nan 0.000 0.457 114 D N 1.293 121.589 120.400 -0.175 0.000 2.499 114 D HA 0.205 4.845 4.640 0.000 0.000 0.225 114 D C -0.363 175.753 176.300 -0.306 0.000 1.124 114 D CA -0.176 53.708 54.000 -0.193 0.000 0.938 114 D CB 1.185 41.890 40.800 -0.157 0.000 1.014 114 D HN 0.039 nan 8.370 nan 0.000 0.517 115 V N 3.647 123.351 119.914 -0.349 0.000 2.625 115 V HA -0.049 4.071 4.120 0.000 0.000 0.305 115 V C -1.689 174.105 176.094 -0.499 0.000 1.055 115 V CA -0.679 61.291 62.300 -0.550 0.000 1.209 115 V CB -0.207 31.302 31.823 -0.524 0.000 0.877 115 V HN 0.322 nan 8.190 nan 0.000 0.489 116 P HA 0.153 nan 4.420 nan 0.000 0.267 116 P C 0.467 177.700 177.300 -0.111 0.000 1.209 116 P CA 0.117 62.993 63.100 -0.374 0.000 0.763 116 P CB 0.654 32.081 31.700 -0.455 0.000 0.816 117 E N 0.897 121.057 120.200 -0.067 0.000 2.206 117 E HA 0.037 4.387 4.350 0.000 0.000 0.195 117 E C -0.224 176.405 176.600 0.048 0.000 0.935 117 E CA 0.472 56.877 56.400 0.009 0.000 0.875 117 E CB 0.374 30.064 29.700 -0.018 0.000 0.841 117 E HN 0.516 nan 8.360 nan 0.000 0.477 118 D N 0.271 120.691 120.400 0.034 0.000 2.469 118 D HA 0.256 4.896 4.640 0.000 0.000 0.251 118 D C -1.223 175.147 176.300 0.117 0.000 1.173 118 D CA -0.143 53.894 54.000 0.062 0.000 0.882 118 D CB 1.437 42.255 40.800 0.030 0.000 1.129 118 D HN 0.049 nan 8.370 nan 0.000 0.549 119 H N 0.468 119.552 119.070 0.024 0.000 2.961 119 H HA 0.309 4.865 4.556 0.000 0.000 0.371 119 H C -1.762 173.601 175.328 0.058 0.000 1.190 119 H CA -0.660 55.411 56.048 0.039 0.000 1.138 119 H CB 1.943 31.745 29.762 0.068 0.000 1.816 119 H HN 0.051 nan 8.280 nan 0.000 0.551 120 D N 3.935 124.002 120.400 -0.556 0.000 2.462 120 D HA 0.280 4.920 4.640 0.000 0.000 0.249 120 D C -2.074 173.917 176.300 -0.515 0.000 1.117 120 D CA -2.340 51.439 54.000 -0.368 0.000 0.900 120 D CB 1.652 42.334 40.800 -0.197 0.000 1.039 120 D HN 0.370 nan 8.370 nan 0.000 0.516 121 P HA 0.033 nan 4.420 nan 0.000 0.230 121 P C 0.505 177.785 177.300 -0.033 0.000 1.158 121 P CA 0.564 63.625 63.100 -0.065 0.000 0.769 121 P CB 0.567 32.311 31.700 0.073 0.000 0.807 122 D N -0.766 119.599 120.400 -0.057 0.000 2.262 122 D HA 0.048 4.688 4.640 0.000 0.000 0.212 122 D C 1.888 178.172 176.300 -0.026 0.000 0.964 122 D CA 0.755 54.739 54.000 -0.028 0.000 0.875 122 D CB -0.148 40.638 40.800 -0.023 0.000 0.996 122 D HN 0.071 nan 8.370 nan 0.000 0.497 123 A N 1.350 124.141 122.820 -0.048 0.000 1.968 123 A HA 0.098 4.418 4.320 0.000 0.000 0.217 123 A C 2.264 179.842 177.584 -0.010 0.000 1.169 123 A CA 1.547 53.566 52.037 -0.029 0.000 0.638 123 A CB -0.296 18.681 19.000 -0.039 0.000 0.812 123 A HN 0.208 nan 8.150 nan 0.000 0.446 124 A N -0.256 122.556 122.820 -0.013 0.000 1.872 124 A HA -0.131 4.189 4.320 0.000 0.000 0.214 124 A C 2.002 179.610 177.584 0.041 0.000 1.187 124 A CA 1.610 53.672 52.037 0.041 0.000 0.614 124 A CB -0.503 18.560 19.000 0.105 0.000 0.826 124 A HN 0.603 nan 8.150 nan 0.000 0.442 125 E N -0.437 119.781 120.200 0.030 0.000 2.153 125 E HA -0.225 4.125 4.350 0.000 0.000 0.194 125 E C 1.968 178.584 176.600 0.026 0.000 0.988 125 E CA 1.228 57.645 56.400 0.028 0.000 0.811 125 E CB -0.082 29.630 29.700 0.021 0.000 0.746 125 E HN 0.753 nan 8.360 nan 0.000 0.466 126 E N 0.209 120.419 120.200 0.018 0.000 2.072 126 E HA -0.222 4.128 4.350 0.000 0.000 0.190 126 E C 2.114 178.728 176.600 0.024 0.000 0.982 126 E CA 0.815 57.225 56.400 0.017 0.000 0.803 126 E CB 0.052 29.757 29.700 0.008 0.000 0.755 126 E HN 0.255 nan 8.360 nan 0.000 0.453 127 Q N 0.226 120.042 119.800 0.026 0.000 2.124 127 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 127 Q C 2.114 178.136 176.000 0.037 0.000 0.977 127 Q CA 1.194 57.015 55.803 0.030 0.000 0.850 127 Q CB 0.044 28.800 28.738 0.030 0.000 0.901 127 Q HN 0.364 nan 8.270 nan 0.000 0.429 128 I N -0.187 120.406 120.570 0.040 0.000 2.353 128 I HA -0.239 3.931 4.170 0.000 0.000 0.248 128 I C 2.258 178.419 176.117 0.074 0.000 1.119 128 I CA 0.947 62.275 61.300 0.046 0.000 1.417 128 I CB -0.152 37.870 38.000 0.036 0.000 1.078 128 I HN 0.115 nan 8.210 nan 0.000 0.421 129 R N 0.417 120.959 120.500 0.070 0.000 2.153 129 R HA -0.087 4.253 4.340 0.000 0.000 0.218 129 R C 1.551 177.893 176.300 0.070 0.000 1.072 129 R CA 0.896 57.048 56.100 0.087 0.000 0.990 129 R CB -0.170 30.162 30.300 0.053 0.000 0.889 129 R HN 0.332 nan 8.270 nan 0.000 0.452 130 D N 0.633 121.063 120.400 0.050 0.000 2.224 130 D HA -0.044 4.596 4.640 0.000 0.000 0.205 130 D C 1.635 177.966 176.300 0.052 0.000 0.965 130 D CA 0.987 55.010 54.000 0.037 0.000 0.852 130 D CB 0.139 40.955 40.800 0.028 0.000 0.947 130 D HN 0.205 nan 8.370 nan 0.000 0.494 131 A N 0.131 122.994 122.820 0.070 0.000 1.970 131 A HA -0.165 4.155 4.320 0.000 0.000 0.216 131 A C 1.982 179.642 177.584 0.126 0.000 1.170 131 A CA 1.054 53.138 52.037 0.078 0.000 0.645 131 A CB -0.501 18.538 19.000 0.064 0.000 0.816 131 A HN 0.181 nan 8.150 nan 0.000 0.447 132 H N 0.330 119.408 119.070 0.014 0.000 2.395 132 H HA 0.041 4.597 4.556 0.000 0.000 0.299 132 H C 1.749 177.082 175.328 0.008 0.000 1.070 132 H CA 1.731 57.786 56.048 0.011 0.000 1.356 132 H CB -0.123 29.645 29.762 0.009 0.000 1.401 132 H HN 0.609 nan 8.280 nan 0.000 0.524 133 E N -0.331 119.892 120.200 0.038 0.000 2.106 133 E HA -0.057 4.293 4.350 0.000 0.000 0.192 133 E C 2.107 178.712 176.600 0.009 0.000 0.984 133 E CA 0.792 57.169 56.400 -0.038 0.000 0.806 133 E CB 0.008 29.689 29.700 -0.033 0.000 0.750 133 E HN 0.514 nan 8.360 nan 0.000 0.458 134 A N 0.223 123.067 122.820 0.040 0.000 2.119 134 A HA 0.165 4.485 4.320 0.000 0.000 0.216 134 A C 1.719 179.332 177.584 0.048 0.000 1.152 134 A CA 0.900 52.959 52.037 0.037 0.000 0.708 134 A CB -0.295 18.727 19.000 0.037 0.000 0.805 134 A HN 0.328 nan 8.150 nan 0.000 0.460 135 G N -0.674 108.174 108.800 0.081 0.000 2.182 135 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 135 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 135 G C 0.127 175.064 174.900 0.061 0.000 1.042 135 G CA 0.480 45.631 45.100 0.084 0.000 0.775 135 G HN 0.425 nan 8.290 nan 0.000 0.501 136 D N -0.958 119.480 120.400 0.063 0.000 2.407 136 D HA 0.135 4.775 4.640 0.000 0.000 0.208 136 D C 1.211 177.539 176.300 0.047 0.000 1.083 136 D CA -0.269 53.760 54.000 0.048 0.000 0.844 136 D CB 0.493 41.321 40.800 0.046 0.000 0.967 136 D HN 0.420 nan 8.370 nan 0.000 0.506 137 L N 1.276 122.524 121.223 0.041 0.000 2.410 137 L HA 0.330 4.670 4.340 0.000 0.000 0.273 137 L C 1.255 178.125 176.870 0.001 0.000 1.144 137 L CA 0.251 55.098 54.840 0.011 0.000 0.863 137 L CB 1.111 43.136 42.059 -0.057 0.000 1.140 137 L HN -0.048 nan 8.230 nan 0.000 0.463 138 G N 3.769 112.594 108.800 0.041 0.000 2.672 138 G HA2 0.075 4.035 3.960 0.000 0.000 0.200 138 G HA3 0.075 4.035 3.960 0.000 0.000 0.200 138 G C -0.282 174.617 174.900 -0.002 0.000 1.819 138 G CA 0.541 45.662 45.100 0.035 0.000 0.902 138 G HN 0.714 nan 8.290 nan 0.000 0.512 139 D N -0.752 119.658 120.400 0.018 0.000 2.423 139 D HA 0.502 5.142 4.640 0.000 0.000 0.235 139 D C -1.073 175.248 176.300 0.035 0.000 1.011 139 D CA -0.740 53.239 54.000 -0.034 0.000 0.963 139 D CB 1.744 42.475 40.800 -0.114 0.000 1.349 139 D HN 0.161 nan 8.370 nan 0.000 0.508 140 L N 0.594 121.797 121.223 -0.034 0.000 2.298 140 L HA 0.519 4.859 4.340 0.000 0.000 0.284 140 L C 0.317 177.139 176.870 -0.081 0.000 1.013 140 L CA -0.583 54.244 54.840 -0.022 0.000 0.824 140 L CB 1.301 43.328 42.059 -0.054 0.000 1.221 140 L HN 0.165 nan 8.230 nan 0.000 0.418 141 R N 3.932 124.417 120.500 -0.025 0.000 2.803 141 R HA 0.757 5.097 4.340 0.000 0.000 0.276 141 R C -1.270 174.978 176.300 -0.088 0.000 0.978 141 R CA -1.006 55.036 56.100 -0.098 0.000 0.939 141 R CB 2.360 32.642 30.300 -0.030 0.000 1.179 141 R HN 0.432 nan 8.270 nan 0.000 0.472 142 L N 2.641 123.785 121.223 -0.133 0.000 2.317 142 L HA 0.460 4.800 4.340 0.000 0.000 0.281 142 L C -0.157 176.650 176.870 -0.104 0.000 1.024 142 L CA -1.089 53.666 54.840 -0.142 0.000 0.810 142 L CB 1.479 43.432 42.059 -0.177 0.000 1.240 142 L HN 0.348 nan 8.230 nan 0.000 0.427 143 I N 2.417 122.895 120.570 -0.153 0.000 2.396 143 I HA 0.232 4.402 4.170 0.000 0.000 0.289 143 I C 0.165 176.241 176.117 -0.068 0.000 1.056 143 I CA 0.313 61.546 61.300 -0.111 0.000 1.365 143 I CB 0.652 38.501 38.000 -0.252 0.000 1.407 143 I HN 0.606 nan 8.210 nan 0.000 0.509 144 T N 6.011 120.583 114.554 0.029 0.000 2.893 144 T HA 0.543 4.893 4.350 0.000 0.000 0.291 144 T C -0.311 174.464 174.700 0.125 0.000 1.028 144 T CA -0.639 61.497 62.100 0.060 0.000 0.995 144 T CB 2.306 71.215 68.868 0.068 0.000 1.051 144 T HN 0.664 nan 8.240 nan 0.000 0.470 145 H N -0.389 118.712 119.070 0.053 0.000 2.894 145 H HA 0.738 5.294 4.556 0.000 0.000 0.368 145 H C -0.787 174.536 175.328 -0.009 0.000 1.181 145 H CA -0.898 55.175 56.048 0.042 0.000 1.146 145 H CB 1.474 31.287 29.762 0.086 0.000 1.839 145 H HN 0.700 nan 8.280 nan 0.000 0.557 146 T N -1.100 113.542 114.554 0.146 0.000 2.936 146 T HA 0.482 4.832 4.350 0.000 0.000 0.282 146 T C -0.076 174.725 174.700 0.169 0.000 1.003 146 T CA -0.845 61.296 62.100 0.068 0.000 1.005 146 T CB 1.352 70.306 68.868 0.143 0.000 1.097 146 T HN 0.365 nan 8.240 nan 0.000 0.532 147 V N 2.993 122.951 119.914 0.073 0.000 2.235 147 V HA 0.295 4.415 4.120 0.000 0.000 0.266 147 V C -1.914 174.210 176.094 0.050 0.000 1.055 147 V CA -1.546 60.743 62.300 -0.018 0.000 0.844 147 V CB 0.629 32.348 31.823 -0.174 0.000 1.097 147 V HN 0.760 nan 8.190 nan 0.000 0.453 148 P HA -0.055 nan 4.420 nan 0.000 0.230 148 P C 1.114 178.368 177.300 -0.075 0.000 1.158 148 P CA 0.760 63.795 63.100 -0.108 0.000 0.769 148 P CB 0.418 32.032 31.700 -0.143 0.000 0.807 149 D N -0.311 120.098 120.400 0.015 0.000 2.178 149 D HA -0.080 4.560 4.640 0.000 0.000 0.202 149 D C 1.939 178.261 176.300 0.037 0.000 0.974 149 D CA 0.986 55.016 54.000 0.049 0.000 0.841 149 D CB -0.419 40.475 40.800 0.156 0.000 0.953 149 D HN -0.014 nan 8.370 nan 0.000 0.478 150 A N -0.345 122.497 122.820 0.036 0.000 2.119 150 A HA 0.063 4.383 4.320 0.000 0.000 0.217 150 A C 0.755 178.363 177.584 0.040 0.000 1.153 150 A CA 0.407 52.472 52.037 0.047 0.000 0.692 150 A CB 0.115 19.149 19.000 0.057 0.000 0.799 150 A HN 0.091 nan 8.150 nan 0.000 0.458 151 V N 0.342 120.257 119.914 0.002 0.000 2.318 151 V HA 0.217 4.337 4.120 0.000 0.000 0.271 151 V C -1.971 174.078 176.094 -0.074 0.000 1.030 151 V CA -1.074 61.216 62.300 -0.016 0.000 0.844 151 V CB 1.119 32.906 31.823 -0.061 0.000 1.015 151 V HN 0.171 nan 8.190 nan 0.000 0.460 152 P HA -0.016 nan 4.420 nan 0.000 0.223 152 P C 1.460 178.663 177.300 -0.162 0.000 1.151 152 P CA 0.852 63.902 63.100 -0.084 0.000 0.787 152 P CB 0.350 32.022 31.700 -0.047 0.000 0.788 153 S N -1.262 114.271 115.700 -0.279 0.000 2.470 153 S HA 0.032 4.502 4.470 0.000 0.000 0.225 153 S C 0.892 175.237 174.600 -0.424 0.000 1.006 153 S CA 0.288 58.188 58.200 -0.501 0.000 0.934 153 S CB -0.272 62.226 63.200 -1.169 0.000 0.778 153 S HN -0.061 nan 8.310 nan 0.000 0.517 154 V N 3.931 123.660 119.914 -0.308 0.000 2.408 154 V HA 0.170 4.290 4.120 0.000 0.000 0.267 154 V C -1.567 174.425 176.094 -0.171 0.000 1.047 154 V CA -1.452 60.710 62.300 -0.231 0.000 0.937 154 V CB 0.982 32.579 31.823 -0.377 0.000 0.999 154 V HN 0.155 nan 8.190 nan 0.000 0.472 155 P HA -0.103 nan 4.420 nan 0.000 0.218 155 P C 0.384 177.648 177.300 -0.060 0.000 1.149 155 P CA 0.833 63.889 63.100 -0.074 0.000 0.817 155 P CB 0.112 31.784 31.700 -0.047 0.000 0.785 156 K N 0.032 120.393 120.400 -0.065 0.000 2.258 156 K HA 0.171 4.491 4.320 0.000 0.000 0.264 156 K C 0.338 176.915 176.600 -0.038 0.000 1.007 156 K CA -0.013 56.251 56.287 -0.038 0.000 0.941 156 K CB 0.888 33.382 32.500 -0.010 0.000 0.966 156 K HN -0.119 nan 8.250 nan 0.000 0.480 157 K N 0.723 121.125 120.400 0.002 0.000 2.474 157 K HA 0.042 4.362 4.320 0.000 0.000 0.204 157 K C -0.100 176.537 176.600 0.062 0.000 1.220 157 K CA -0.161 56.147 56.287 0.034 0.000 0.966 157 K CB 0.630 33.152 32.500 0.038 0.000 1.049 157 K HN 0.501 nan 8.250 nan 0.000 0.554 158 K N 3.328 123.756 120.400 0.046 0.000 2.382 158 K HA 0.091 4.411 4.320 0.000 0.000 0.286 158 K C -2.612 174.035 176.600 0.079 0.000 1.062 158 K CA -1.670 54.647 56.287 0.051 0.000 1.000 158 K CB 0.382 32.904 32.500 0.038 0.000 0.954 158 K HN -0.225 nan 8.250 nan 0.000 0.470 159 P HA -0.011 nan 4.420 nan 0.000 0.269 159 P C -1.298 176.080 177.300 0.130 0.000 1.209 159 P CA 0.007 63.184 63.100 0.128 0.000 0.776 159 P CB 0.524 32.259 31.700 0.058 0.000 0.876 160 D N 1.864 122.369 120.400 0.175 0.000 2.396 160 D HA 0.173 4.813 4.640 0.000 0.000 0.225 160 D C -0.279 176.099 176.300 0.130 0.000 1.121 160 D CA -0.086 53.993 54.000 0.132 0.000 0.853 160 D CB 0.542 41.412 40.800 0.116 0.000 1.043 160 D HN -0.032 nan 8.370 nan 0.000 0.500 161 V N 4.244 124.232 119.914 0.123 0.000 2.498 161 V HA 0.486 4.606 4.120 0.000 0.000 0.279 161 V C 0.554 176.715 176.094 0.111 0.000 1.048 161 V CA -0.293 62.092 62.300 0.141 0.000 0.967 161 V CB 0.889 32.796 31.823 0.139 0.000 0.988 161 V HN 0.476 nan 8.190 nan 0.000 0.473 162 M N 2.441 122.111 119.600 0.117 0.000 2.520 162 M HA 0.639 5.119 4.480 0.000 0.000 0.280 162 M C -1.139 175.247 176.300 0.143 0.000 1.232 162 M CA -0.671 54.704 55.300 0.125 0.000 0.892 162 M CB 2.099 34.770 32.600 0.118 0.000 1.728 162 M HN 0.604 nan 8.290 nan 0.000 0.475 163 E N 1.169 121.478 120.200 0.182 0.000 2.249 163 E HA 0.646 4.996 4.350 0.000 0.000 0.280 163 E C -1.153 175.580 176.600 0.223 0.000 1.016 163 E CA -0.114 56.388 56.400 0.170 0.000 0.830 163 E CB 1.389 31.208 29.700 0.198 0.000 1.081 163 E HN 0.739 nan 8.360 nan 0.000 0.395 164 T N 3.813 118.383 114.554 0.028 0.000 2.881 164 T HA 0.298 4.648 4.350 0.000 0.000 0.290 164 T C -0.359 174.015 174.700 -0.544 0.000 1.000 164 T CA -0.715 61.263 62.100 -0.204 0.000 0.978 164 T CB 1.403 70.266 68.868 -0.008 0.000 0.997 164 T HN 0.406 nan 8.240 nan 0.000 0.443 165 R N 1.693 121.447 120.500 -1.243 0.000 2.582 165 R HA 0.545 4.885 4.340 0.000 0.000 0.271 165 R C -0.998 174.976 176.300 -0.542 0.000 1.078 165 R CA -0.317 55.209 56.100 -0.956 0.000 1.127 165 R CB 0.440 29.885 30.300 -1.425 0.000 1.038 165 R HN 0.424 nan 8.270 nan 0.000 0.500 166 V N 3.037 122.747 119.914 -0.341 0.000 2.409 166 V HA 0.568 4.688 4.120 0.000 0.000 0.291 166 V C 0.450 176.442 176.094 -0.170 0.000 1.020 166 V CA -0.473 61.707 62.300 -0.200 0.000 0.848 166 V CB 1.396 33.147 31.823 -0.120 0.000 0.990 166 V HN 0.984 nan 8.190 nan 0.000 0.430 167 G N 1.741 110.456 108.800 -0.142 0.000 2.730 167 G HA2 0.844 4.804 3.960 0.000 0.000 0.289 167 G HA3 0.844 4.804 3.960 0.000 0.000 0.289 167 G C 0.137 174.978 174.900 -0.099 0.000 1.341 167 G CA 0.098 45.132 45.100 -0.110 0.000 0.932 167 G HN 1.236 nan 8.290 nan 0.000 0.481 168 G N -1.075 107.674 108.800 -0.084 0.000 1.701 168 G HA2 0.435 4.395 3.960 0.000 0.000 0.057 168 G HA3 0.435 4.395 3.960 0.000 0.000 0.057 168 G C 0.814 175.669 174.900 -0.074 0.000 1.314 168 G CA 0.669 45.715 45.100 -0.089 0.000 1.162 168 G HN 1.623 nan 8.290 nan 0.000 0.358 169 G N 0.645 109.395 108.800 -0.082 0.000 2.873 169 G HA2 0.531 4.491 3.960 0.000 0.000 0.170 169 G HA3 0.531 4.491 3.960 0.000 0.000 0.170 169 G C 0.922 175.797 174.900 -0.041 0.000 1.608 169 G CA 1.434 46.498 45.100 -0.060 0.000 1.084 169 G HN 1.797 nan 8.290 nan 0.000 0.563 170 S N -0.930 114.756 115.700 -0.024 0.000 2.632 170 S HA 0.248 4.718 4.470 0.000 0.000 0.267 170 S C 1.452 176.048 174.600 -0.008 0.000 1.276 170 S CA -0.002 58.197 58.200 -0.002 0.000 0.998 170 S CB 1.541 64.755 63.200 0.024 0.000 0.953 170 S HN 0.860 nan 8.310 nan 0.000 0.547 171 V N 0.376 120.281 119.914 -0.016 0.000 2.720 171 V HA -0.107 4.013 4.120 0.000 0.000 0.256 171 V C 2.210 178.277 176.094 -0.045 0.000 1.082 171 V CA 1.796 64.030 62.300 -0.111 0.000 1.101 171 V CB -1.824 29.813 31.823 -0.310 0.000 0.693 171 V HN 0.838 nan 8.190 nan 0.000 0.479 172 S N 0.267 116.060 115.700 0.155 0.000 2.362 172 S HA -0.120 4.350 4.470 0.000 0.000 0.221 172 S C 1.759 176.410 174.600 0.085 0.000 1.032 172 S CA 1.263 59.587 58.200 0.207 0.000 0.973 172 S CB -0.352 62.962 63.200 0.190 0.000 0.849 172 S HN 0.592 nan 8.310 nan 0.000 0.465 173 D N 1.467 121.896 120.400 0.048 0.000 2.224 173 D HA -0.053 4.587 4.640 0.000 0.000 0.205 173 D C 2.069 178.386 176.300 0.028 0.000 0.965 173 D CA 0.659 54.674 54.000 0.025 0.000 0.852 173 D CB -0.110 40.690 40.800 -0.001 0.000 0.947 173 D HN 0.511 nan 8.370 nan 0.000 0.494 174 R N 0.318 120.824 120.500 0.009 0.000 2.275 174 R HA 0.124 4.464 4.340 0.000 0.000 0.199 174 R C 2.159 178.474 176.300 0.024 0.000 0.989 174 R CA 0.193 56.305 56.100 0.019 0.000 1.016 174 R CB -0.420 29.862 30.300 -0.030 0.000 0.918 174 R HN 0.147 nan 8.270 nan 0.000 0.473 175 L N 1.012 122.242 121.223 0.012 0.000 2.095 175 L HA -0.070 4.270 4.340 0.000 0.000 0.204 175 L C 1.457 178.335 176.870 0.012 0.000 1.080 175 L CA 1.435 56.278 54.840 0.004 0.000 0.759 175 L CB -0.137 41.937 42.059 0.024 0.000 0.914 175 L HN 0.214 nan 8.230 nan 0.000 0.439 176 D N -1.336 119.084 120.400 0.033 0.000 2.144 176 D HA -0.238 4.402 4.640 0.000 0.000 0.200 176 D C 1.818 178.136 176.300 0.031 0.000 0.978 176 D CA 1.264 55.282 54.000 0.029 0.000 0.833 176 D CB 0.007 40.829 40.800 0.037 0.000 0.961 176 D HN 0.444 nan 8.370 nan 0.000 0.470 177 H N 0.960 120.004 119.070 -0.043 0.000 2.389 177 H HA 0.037 4.593 4.556 0.000 0.000 0.299 177 H C 1.873 177.157 175.328 -0.073 0.000 1.081 177 H CA 1.848 57.861 56.048 -0.057 0.000 1.345 177 H CB -0.029 29.694 29.762 -0.065 0.000 1.393 177 H HN 0.045 nan 8.280 nan 0.000 0.520 178 A N 0.407 123.166 122.820 -0.102 0.000 1.898 178 A HA -0.060 4.260 4.320 0.000 0.000 0.216 178 A C 2.460 179.948 177.584 -0.160 0.000 1.181 178 A CA 1.375 53.314 52.037 -0.163 0.000 0.620 178 A CB -0.822 18.121 19.000 -0.096 0.000 0.819 178 A HN 0.462 nan 8.150 nan 0.000 0.442 179 L N -0.473 120.689 121.223 -0.101 0.000 2.201 179 L HA -0.159 4.181 4.340 0.000 0.000 0.212 179 L C 1.852 178.667 176.870 -0.091 0.000 1.105 179 L CA 1.096 55.890 54.840 -0.078 0.000 0.775 179 L CB -0.448 41.589 42.059 -0.038 0.000 0.913 179 L HN 0.316 nan 8.230 nan 0.000 0.440 180 D N 0.138 120.467 120.400 -0.119 0.000 2.149 180 D HA -0.094 4.546 4.640 0.000 0.000 0.201 180 D C 2.293 178.506 176.300 -0.146 0.000 0.972 180 D CA 1.169 55.099 54.000 -0.117 0.000 0.835 180 D CB 0.098 40.831 40.800 -0.112 0.000 0.966 180 D HN 0.316 nan 8.370 nan 0.000 0.476 181 I N 0.456 120.892 120.570 -0.223 0.000 2.202 181 I HA -0.213 3.957 4.170 0.000 0.000 0.242 181 I C 2.445 178.476 176.117 -0.144 0.000 1.091 181 I CA 0.563 61.735 61.300 -0.214 0.000 1.368 181 I CB -0.224 37.585 38.000 -0.318 0.000 1.058 181 I HN -0.132 nan 8.210 nan 0.000 0.410 182 V N 0.651 120.479 119.914 -0.144 0.000 2.223 182 V HA -0.238 3.882 4.120 0.000 0.000 0.244 182 V C 2.420 178.468 176.094 -0.077 0.000 1.045 182 V CA 1.770 64.003 62.300 -0.111 0.000 1.000 182 V CB -0.713 31.039 31.823 -0.118 0.000 0.635 182 V HN 0.386 nan 8.190 nan 0.000 0.445 183 E N 0.159 120.320 120.200 -0.064 0.000 2.333 183 E HA -0.227 4.123 4.350 0.000 0.000 0.200 183 E C 1.830 178.404 176.600 -0.044 0.000 1.010 183 E CA 1.185 57.559 56.400 -0.044 0.000 0.841 183 E CB -0.373 29.308 29.700 -0.031 0.000 0.757 183 E HN 0.653 nan 8.360 nan 0.000 0.508 184 D N -0.797 119.574 120.400 -0.048 0.000 2.110 184 D HA -0.034 4.606 4.640 0.000 0.000 0.202 184 D C 1.560 177.840 176.300 -0.033 0.000 0.975 184 D CA 1.715 55.693 54.000 -0.036 0.000 0.839 184 D CB 0.342 41.123 40.800 -0.033 0.000 0.996 184 D HN 0.390 nan 8.370 nan 0.000 0.464 185 G N -2.022 106.756 108.800 -0.036 0.000 4.511 185 G HA2 0.174 4.134 3.960 0.000 0.000 0.220 185 G HA3 0.174 4.134 3.960 0.000 0.000 0.220 185 G C 0.987 175.883 174.900 -0.006 0.000 0.733 185 G CA 0.414 45.496 45.100 -0.030 0.000 0.897 185 G HN 0.507 nan 8.290 nan 0.000 0.691 186 G N 0.095 108.890 108.800 -0.008 0.000 2.179 186 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 186 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 186 G C 0.118 175.102 174.900 0.140 0.000 0.977 186 G CA 0.861 45.972 45.100 0.019 0.000 0.641 186 G HN 0.901 nan 8.290 nan 0.000 0.533 187 E N 1.866 122.128 120.200 0.104 0.000 2.351 187 E HA 0.385 4.735 4.350 0.000 0.000 0.266 187 E C 0.383 177.104 176.600 0.202 0.000 1.031 187 E CA -0.324 56.150 56.400 0.124 0.000 0.911 187 E CB 0.145 29.878 29.700 0.055 0.000 0.986 187 E HN 0.644 nan 8.360 nan 0.000 0.446 188 H N 1.521 120.625 119.070 0.056 0.000 2.930 188 H HA 0.695 5.251 4.556 0.000 0.000 0.371 188 H C -1.446 173.982 175.328 0.165 0.000 1.169 188 H CA -1.117 54.979 56.048 0.081 0.000 1.157 188 H CB 1.018 30.830 29.762 0.084 0.000 1.789 188 H HN 0.408 nan 8.280 nan 0.000 0.547 189 A N 1.903 124.722 122.820 -0.001 0.000 2.309 189 A HA 0.433 4.753 4.320 0.000 0.000 0.317 189 A C 1.231 178.407 177.584 -0.681 0.000 1.134 189 A CA -0.650 51.250 52.037 -0.229 0.000 0.866 189 A CB 1.302 20.212 19.000 -0.150 0.000 1.329 189 A HN 0.762 nan 8.150 nan 0.000 0.477 190 M N 0.647 119.642 119.600 -1.008 0.000 2.213 190 M HA -0.135 4.345 4.480 0.000 0.000 0.263 190 M C 1.227 177.283 176.300 -0.407 0.000 1.062 190 M CA 1.804 56.512 55.300 -0.988 0.000 1.105 190 M CB -0.572 31.616 32.600 -0.687 0.000 1.385 190 M HN 0.754 nan 8.290 nan 0.000 0.417 191 N N 0.441 118.962 118.700 -0.298 0.000 2.223 191 N HA -0.148 4.592 4.740 0.000 0.000 0.185 191 N C 1.045 176.464 175.510 -0.152 0.000 1.016 191 N CA 1.665 54.608 53.050 -0.178 0.000 0.863 191 N CB -0.582 37.820 38.487 -0.142 0.000 0.983 191 N HN 0.445 nan 8.380 nan 0.000 0.429 192 D N 0.378 120.684 120.400 -0.157 0.000 2.218 192 D HA -0.045 4.595 4.640 0.000 0.000 0.204 192 D C 1.682 177.893 176.300 -0.147 0.000 0.976 192 D CA 0.723 54.662 54.000 -0.102 0.000 0.853 192 D CB 0.059 40.842 40.800 -0.028 0.000 0.939 192 D HN 0.314 nan 8.370 nan 0.000 0.481 193 I N -1.738 118.681 120.570 -0.251 0.000 3.194 193 I HA 0.102 4.272 4.170 0.000 0.000 0.271 193 I C 0.228 175.961 176.117 -0.641 0.000 1.150 193 I CA 0.275 61.293 61.300 -0.469 0.000 1.440 193 I CB 0.193 37.818 38.000 -0.624 0.000 1.276 193 I HN -0.222 nan 8.210 nan 0.000 0.457 194 F N 0.436 120.293 119.950 -0.156 0.000 2.507 194 F HA 0.660 5.187 4.527 0.000 0.000 0.327 194 F C 0.358 176.064 175.800 -0.156 0.000 1.068 194 F CA -0.798 57.111 58.000 -0.152 0.000 0.965 194 F CB 1.281 40.160 39.000 -0.201 0.000 1.192 194 F HN -0.239 nan 8.300 nan 0.000 0.476 195 R N 1.372 121.924 120.500 0.087 0.000 2.670 195 R HA 0.778 5.118 4.340 0.000 0.000 0.289 195 R C -1.128 175.162 176.300 -0.015 0.000 0.965 195 R CA -0.699 55.400 56.100 -0.003 0.000 0.899 195 R CB 1.578 31.863 30.300 -0.025 0.000 1.173 195 R HN 0.801 nan 8.270 nan 0.000 0.456 196 A N 2.152 124.940 122.820 -0.054 0.000 2.548 196 A HA 0.426 4.746 4.320 0.000 0.000 0.247 196 A C 1.160 178.696 177.584 -0.081 0.000 1.067 196 A CA 0.967 52.960 52.037 -0.073 0.000 0.757 196 A CB -0.431 18.526 19.000 -0.071 0.000 0.996 196 A HN 1.323 nan 8.150 nan 0.000 0.504 197 G N 1.793 110.524 108.800 -0.115 0.000 2.201 197 G HA2 -0.158 3.802 3.960 0.000 0.000 0.212 197 G HA3 -0.158 3.802 3.960 0.000 0.000 0.212 197 G C 0.033 174.765 174.900 -0.279 0.000 0.994 197 G CA 0.246 45.244 45.100 -0.170 0.000 0.644 197 G HN 0.808 nan 8.290 nan 0.000 0.508 198 E N -0.479 119.606 120.200 -0.191 0.000 2.318 198 E HA 0.534 4.885 4.350 0.000 0.000 0.265 198 E C -0.672 175.793 176.600 -0.225 0.000 1.069 198 E CA -0.692 55.606 56.400 -0.170 0.000 0.893 198 E CB 0.771 30.496 29.700 0.042 0.000 1.076 198 E HN 0.351 nan 8.360 nan 0.000 0.414 199 Y N 0.466 120.816 120.300 0.082 0.000 2.327 199 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 199 Y C 0.270 176.237 175.900 0.110 0.000 1.035 199 Y CA -0.742 57.403 58.100 0.074 0.000 1.165 199 Y CB 1.366 39.861 38.460 0.059 0.000 1.181 199 Y HN 0.439 nan 8.280 nan 0.000 0.494 200 A N 2.618 125.586 122.820 0.247 0.000 2.354 200 A HA 0.629 4.949 4.320 0.000 0.000 0.321 200 A C -1.306 176.390 177.584 0.188 0.000 1.125 200 A CA -0.918 51.245 52.037 0.210 0.000 0.799 200 A CB 0.989 20.023 19.000 0.057 0.000 1.293 200 A HN 0.629 nan 8.150 nan 0.000 0.452 201 D N 1.095 121.602 120.400 0.179 0.000 2.303 201 D HA 0.454 5.094 4.640 0.000 0.000 0.236 201 D C -0.753 175.651 176.300 0.175 0.000 1.068 201 D CA 0.059 54.148 54.000 0.148 0.000 0.830 201 D CB 1.699 42.573 40.800 0.123 0.000 1.109 201 D HN 0.142 nan 8.370 nan 0.000 0.496 202 V N 1.744 121.691 119.914 0.056 0.000 2.394 202 V HA 0.649 4.769 4.120 0.000 0.000 0.282 202 V C 0.347 176.385 176.094 -0.092 0.000 1.031 202 V CA -0.708 61.523 62.300 -0.115 0.000 0.881 202 V CB 1.272 32.943 31.823 -0.254 0.000 0.982 202 V HN 0.653 nan 8.190 nan 0.000 0.451 203 A N 3.799 126.508 122.820 -0.185 0.000 2.337 203 A HA 0.988 5.308 4.320 0.000 0.000 0.329 203 A C 0.184 177.568 177.584 -0.333 0.000 1.146 203 A CA -0.030 51.814 52.037 -0.322 0.000 0.800 203 A CB 1.601 20.156 19.000 -0.742 0.000 1.220 203 A HN 1.201 nan 8.150 nan 0.000 0.472 204 G N -0.510 108.130 108.800 -0.267 0.000 2.698 204 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 204 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 204 G C -1.666 173.105 174.900 -0.216 0.000 1.437 204 G CA -0.435 44.520 45.100 -0.240 0.000 0.852 204 G HN 0.894 nan 8.290 nan 0.000 0.499 205 V N 2.226 122.002 119.914 -0.230 0.000 2.348 205 V HA 0.402 4.522 4.120 0.000 0.000 0.270 205 V C 1.250 177.211 176.094 -0.222 0.000 1.037 205 V CA -0.137 61.993 62.300 -0.284 0.000 0.872 205 V CB 0.569 32.125 31.823 -0.445 0.000 1.002 205 V HN 1.112 nan 8.190 nan 0.000 0.464 206 T N 3.203 117.650 114.554 -0.178 0.000 2.649 206 T HA 0.065 4.415 4.350 0.000 0.000 0.337 206 T C 0.185 174.845 174.700 -0.067 0.000 1.070 206 T CA -0.366 61.660 62.100 -0.123 0.000 1.052 206 T CB 0.208 69.002 68.868 -0.124 0.000 0.994 206 T HN 0.580 nan 8.240 nan 0.000 0.544 207 K N 1.093 121.462 120.400 -0.052 0.000 2.383 207 K HA 0.353 4.673 4.320 0.000 0.000 0.286 207 K C 0.853 177.439 176.600 -0.023 0.000 1.051 207 K CA -0.210 56.067 56.287 -0.016 0.000 0.974 207 K CB 0.411 32.892 32.500 -0.031 0.000 0.968 207 K HN 0.786 nan 8.250 nan 0.000 0.475 208 G N 2.468 111.285 108.800 0.029 0.000 2.378 208 G HA2 0.033 3.993 3.960 0.000 0.000 0.255 208 G HA3 0.033 3.993 3.960 0.000 0.000 0.255 208 G C 0.061 174.926 174.900 -0.059 0.000 1.270 208 G CA -0.378 44.711 45.100 -0.019 0.000 0.876 208 G HN 0.610 nan 8.290 nan 0.000 0.521 209 K N 1.529 121.882 120.400 -0.077 0.000 2.413 209 K HA 0.341 4.661 4.320 0.000 0.000 0.204 209 K C 1.487 178.055 176.600 -0.053 0.000 1.041 209 K CA 0.317 56.567 56.287 -0.061 0.000 1.082 209 K CB 0.872 33.335 32.500 -0.061 0.000 0.871 209 K HN 0.925 nan 8.250 nan 0.000 0.535 210 G N 1.404 110.166 108.800 -0.063 0.000 2.550 210 G HA2 -0.348 3.612 3.960 0.000 0.000 0.277 210 G HA3 -0.348 3.612 3.960 0.000 0.000 0.277 210 G C -0.085 174.801 174.900 -0.024 0.000 1.190 210 G CA 0.183 45.254 45.100 -0.049 0.000 0.971 210 G HN 0.295 nan 8.290 nan 0.000 0.559 211 T N -0.827 113.721 114.554 -0.010 0.000 2.767 211 T HA 0.713 5.063 4.350 0.000 0.000 0.288 211 T C -0.336 174.371 174.700 0.012 0.000 0.963 211 T CA -0.333 61.773 62.100 0.011 0.000 1.019 211 T CB 2.004 70.883 68.868 0.018 0.000 0.923 211 T HN 0.752 nan 8.240 nan 0.000 0.468 212 Q N 1.576 121.390 119.800 0.023 0.000 2.484 212 Q HA 0.605 4.945 4.340 0.000 0.000 0.285 212 Q C 0.300 176.333 176.000 0.056 0.000 1.097 212 Q CA -0.871 54.946 55.803 0.025 0.000 0.802 212 Q CB 2.244 30.984 28.738 0.004 0.000 1.444 212 Q HN 0.942 nan 8.270 nan 0.000 0.429 213 G N 0.551 109.387 108.800 0.061 0.000 2.621 213 G HA2 0.311 4.271 3.960 0.000 0.000 0.271 213 G HA3 0.311 4.271 3.960 0.000 0.000 0.271 213 G C -1.801 173.184 174.900 0.141 0.000 1.236 213 G CA -1.018 44.138 45.100 0.093 0.000 0.958 213 G HN 0.313 nan 8.290 nan 0.000 0.512 214 P HA -0.104 nan 4.420 nan 0.000 0.218 214 P C 2.043 179.475 177.300 0.221 0.000 1.148 214 P CA 0.579 63.845 63.100 0.277 0.000 0.822 214 P CB 0.100 31.906 31.700 0.178 0.000 0.784 215 V N 0.239 120.234 119.914 0.134 0.000 2.295 215 V HA -0.258 3.862 4.120 0.000 0.000 0.246 215 V C 2.485 178.623 176.094 0.074 0.000 1.049 215 V CA 2.024 64.382 62.300 0.098 0.000 1.024 215 V CB -0.954 30.911 31.823 0.071 0.000 0.648 215 V HN 0.148 nan 8.190 nan 0.000 0.447 216 K N -0.056 120.375 120.400 0.052 0.000 2.044 216 K HA -0.110 4.210 4.320 0.000 0.000 0.204 216 K C 2.439 179.020 176.600 -0.031 0.000 1.049 216 K CA 1.049 57.342 56.287 0.010 0.000 0.945 216 K CB -0.104 32.396 32.500 0.000 0.000 0.724 216 K HN 0.225 nan 8.250 nan 0.000 0.440 217 R N -1.020 119.458 120.500 -0.037 0.000 2.092 217 R HA -0.113 4.227 4.340 0.000 0.000 0.231 217 R C 0.750 176.773 176.300 -0.460 0.000 1.119 217 R CA 1.750 57.713 56.100 -0.228 0.000 0.970 217 R CB 0.039 30.233 30.300 -0.177 0.000 0.864 217 R HN 0.312 nan 8.270 nan 0.000 0.440 218 W N -1.559 119.752 121.300 0.017 0.000 2.714 218 W HA 0.373 5.033 4.660 0.000 0.000 0.353 218 W C 0.678 177.203 176.519 0.010 0.000 0.999 218 W CA 0.216 57.570 57.345 0.014 0.000 1.629 218 W CB 0.910 30.381 29.460 0.018 0.000 1.106 218 W HN 0.225 nan 8.180 nan 0.000 0.545 219 G N 1.864 110.764 108.800 0.166 0.000 2.198 219 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 219 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 219 G C 0.062 175.031 174.900 0.116 0.000 1.042 219 G CA 0.112 45.278 45.100 0.108 0.000 0.791 219 G HN 0.461 nan 8.290 nan 0.000 0.502 220 V N -2.793 117.203 119.914 0.136 0.000 2.953 220 V HA 0.688 4.808 4.120 0.000 0.000 0.304 220 V C 0.751 176.888 176.094 0.071 0.000 1.073 220 V CA -0.694 61.664 62.300 0.097 0.000 1.064 220 V CB 1.197 33.075 31.823 0.091 0.000 1.047 220 V HN 0.447 nan 8.190 nan 0.000 0.478 221 Q N 1.441 121.273 119.800 0.053 0.000 2.454 221 Q HA 0.304 4.644 4.340 0.000 0.000 0.247 221 Q C -0.206 175.825 176.000 0.053 0.000 1.028 221 Q CA -0.152 55.679 55.803 0.047 0.000 0.910 221 Q CB 0.739 29.499 28.738 0.036 0.000 1.276 221 Q HN 0.712 nan 8.270 nan 0.000 0.489 222 K N 1.243 121.675 120.400 0.054 0.000 2.090 222 K HA 0.310 4.630 4.320 0.000 0.000 0.250 222 K C -0.238 176.404 176.600 0.070 0.000 1.004 222 K CA -0.782 55.543 56.287 0.064 0.000 0.919 222 K CB 0.706 33.242 32.500 0.059 0.000 1.045 222 K HN 0.358 nan 8.250 nan 0.000 0.471 223 R N 1.970 122.525 120.500 0.091 0.000 2.489 223 R HA 0.087 4.427 4.340 0.000 0.000 0.287 223 R C -0.017 176.357 176.300 0.124 0.000 1.053 223 R CA -0.010 56.157 56.100 0.113 0.000 1.036 223 R CB 0.313 30.709 30.300 0.161 0.000 0.966 223 R HN 0.300 nan 8.270 nan 0.000 0.432 224 K N 1.369 121.856 120.400 0.144 0.000 2.110 224 K HA 0.347 4.667 4.320 0.000 0.000 0.263 224 K C 1.013 177.688 176.600 0.125 0.000 0.975 224 K CA 0.051 56.413 56.287 0.126 0.000 0.895 224 K CB 1.504 34.066 32.500 0.104 0.000 1.060 224 K HN 0.774 nan 8.250 nan 0.000 0.448 225 G N 2.521 111.351 108.800 0.050 0.000 2.629 225 G HA2 -0.435 3.525 3.960 0.000 0.000 0.313 225 G HA3 -0.435 3.525 3.960 0.000 0.000 0.313 225 G C 1.074 175.936 174.900 -0.064 0.000 1.217 225 G CA 0.895 45.986 45.100 -0.014 0.000 0.994 225 G HN 0.643 nan 8.290 nan 0.000 0.549 226 K N -0.126 120.155 120.400 -0.200 0.000 2.147 226 K HA -0.096 4.224 4.320 0.000 0.000 0.205 226 K C 2.303 178.795 176.600 -0.180 0.000 1.049 226 K CA 1.684 57.837 56.287 -0.223 0.000 0.936 226 K CB -0.244 32.071 32.500 -0.309 0.000 0.722 226 K HN 0.655 nan 8.250 nan 0.000 0.446 227 H N -0.697 118.396 119.070 0.038 0.000 2.489 227 H HA -0.036 4.520 4.556 0.000 0.000 0.293 227 H C 1.746 177.134 175.328 0.099 0.000 1.066 227 H CA 1.179 57.259 56.048 0.052 0.000 1.305 227 H CB -0.034 29.739 29.762 0.018 0.000 1.386 227 H HN 0.294 nan 8.280 nan 0.000 0.551 228 A N 0.978 123.891 122.820 0.156 0.000 2.119 228 A HA -0.042 4.278 4.320 0.000 0.000 0.216 228 A C 2.265 179.914 177.584 0.108 0.000 1.152 228 A CA 0.536 52.651 52.037 0.130 0.000 0.708 228 A CB -0.079 18.973 19.000 0.086 0.000 0.805 228 A HN 0.248 nan 8.150 nan 0.000 0.460 229 R N -0.952 119.604 120.500 0.092 0.000 2.334 229 R HA 0.082 4.422 4.340 0.000 0.000 0.212 229 R C 1.082 177.442 176.300 0.100 0.000 0.897 229 R CA 0.056 56.199 56.100 0.072 0.000 1.056 229 R CB 0.210 30.532 30.300 0.038 0.000 1.046 229 R HN 0.379 nan 8.270 nan 0.000 0.513 230 Q N -0.494 119.415 119.800 0.182 0.000 2.435 230 Q HA 0.113 4.453 4.340 0.000 0.000 0.207 230 Q C 1.159 177.334 176.000 0.291 0.000 0.956 230 Q CA 1.101 57.066 55.803 0.269 0.000 0.917 230 Q CB 0.896 29.843 28.738 0.348 0.000 0.997 230 Q HN 0.515 nan 8.270 nan 0.000 0.497 231 G N -1.533 107.360 108.800 0.154 0.000 2.273 231 G HA2 -0.114 3.846 3.960 0.000 0.000 0.162 231 G HA3 -0.114 3.846 3.960 0.000 0.000 0.162 231 G C -0.642 174.021 174.900 -0.395 0.000 1.006 231 G CA -0.696 44.261 45.100 -0.238 0.000 0.704 231 G HN 0.125 nan 8.290 nan 0.000 0.487 232 W N 0.682 121.998 121.300 0.026 0.000 2.554 232 W HA 0.620 5.280 4.660 0.000 0.000 0.324 232 W C 0.524 177.063 176.519 0.033 0.000 1.018 232 W CA -0.741 56.619 57.345 0.026 0.000 1.243 232 W CB 1.159 30.634 29.460 0.025 0.000 1.345 232 W HN 0.048 nan 8.180 nan 0.000 0.441 233 R N 0.961 121.567 120.500 0.177 0.000 2.144 233 R HA 0.155 4.495 4.340 0.000 0.000 0.195 233 R C 1.016 177.385 176.300 0.115 0.000 1.077 233 R CA 0.310 56.485 56.100 0.126 0.000 1.120 233 R CB 0.521 30.862 30.300 0.068 0.000 1.060 233 R HN 0.240 nan 8.270 nan 0.000 0.520 234 R N 1.271 121.831 120.500 0.100 0.000 2.767 234 R HA 0.329 4.669 4.340 0.000 0.000 0.377 234 R C -0.439 175.923 176.300 0.103 0.000 1.151 234 R CA -0.150 56.003 56.100 0.089 0.000 1.046 234 R CB 0.862 31.201 30.300 0.065 0.000 1.404 234 R HN -0.114 nan 8.270 nan 0.000 0.580 235 R N 1.418 122.003 120.500 0.141 0.000 2.562 235 R HA 0.410 4.750 4.340 0.000 0.000 0.298 235 R C 0.402 176.769 176.300 0.111 0.000 0.961 235 R CA -0.837 55.353 56.100 0.150 0.000 0.881 235 R CB 1.975 32.428 30.300 0.256 0.000 1.159 235 R HN 0.156 nan 8.270 nan 0.000 0.450 236 I N -0.849 119.761 120.570 0.066 0.000 3.060 236 I HA 0.186 4.356 4.170 0.000 0.000 0.285 236 I C 1.338 177.443 176.117 -0.019 0.000 1.190 236 I CA -0.021 61.289 61.300 0.017 0.000 1.363 236 I CB 0.652 38.649 38.000 -0.005 0.000 1.396 236 I HN 0.689 nan 8.210 nan 0.000 0.607 237 G N 3.749 112.513 108.800 -0.059 0.000 2.514 237 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 237 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 237 G C 0.495 175.331 174.900 -0.106 0.000 1.198 237 G CA 1.118 46.152 45.100 -0.110 0.000 0.780 237 G HN 0.989 nan 8.290 nan 0.000 0.565 238 N N -1.434 117.220 118.700 -0.077 0.000 2.610 238 N HA 0.255 4.995 4.740 0.000 0.000 0.264 238 N C -0.012 175.464 175.510 -0.056 0.000 1.348 238 N CA -0.743 52.265 53.050 -0.069 0.000 0.819 238 N CB 1.287 39.730 38.487 -0.074 0.000 1.521 238 N HN 0.019 nan 8.380 nan 0.000 0.497 239 L N -0.189 121.004 121.223 -0.050 0.000 2.591 239 L HA 0.351 4.691 4.340 0.000 0.000 0.228 239 L C 0.986 177.827 176.870 -0.048 0.000 1.133 239 L CA 0.410 55.221 54.840 -0.048 0.000 0.880 239 L CB -0.624 41.412 42.059 -0.039 0.000 1.033 239 L HN 0.946 nan 8.230 nan 0.000 0.450 240 G N -0.331 108.443 108.800 -0.043 0.000 2.359 240 G HA2 0.066 4.026 3.960 0.000 0.000 0.314 240 G HA3 0.066 4.026 3.960 0.000 0.000 0.314 240 G C -3.029 171.866 174.900 -0.008 0.000 1.364 240 G CA -0.979 44.105 45.100 -0.027 0.000 0.978 240 G HN -0.191 nan 8.290 nan 0.000 0.615 241 P HA 0.137 nan 4.420 nan 0.000 0.275 241 P C 0.464 177.841 177.300 0.128 0.000 1.266 241 P CA -0.441 62.699 63.100 0.067 0.000 0.793 241 P CB 0.848 32.586 31.700 0.063 0.000 1.074 242 W N 0.746 122.031 121.300 -0.026 0.000 2.355 242 W HA -0.039 4.621 4.660 0.000 0.000 0.309 242 W C -0.105 176.402 176.519 -0.019 0.000 1.206 242 W CA 1.295 58.627 57.345 -0.021 0.000 1.284 242 W CB -0.548 28.900 29.460 -0.020 0.000 1.145 242 W HN 0.276 nan 8.180 nan 0.000 0.502 243 N N 1.025 119.890 118.700 0.274 0.000 2.354 243 N HA 0.203 4.943 4.740 0.000 0.000 0.287 243 N C -2.542 173.012 175.510 0.074 0.000 1.016 243 N CA -1.150 51.983 53.050 0.138 0.000 0.871 243 N CB 1.805 40.322 38.487 0.050 0.000 1.299 243 N HN -0.158 nan 8.380 nan 0.000 0.482 244 P HA 0.110 nan 4.420 nan 0.000 0.271 244 P C -0.225 177.116 177.300 0.068 0.000 1.220 244 P CA -0.138 62.993 63.100 0.053 0.000 0.768 244 P CB 0.582 32.298 31.700 0.027 0.000 0.848 245 S N 3.714 119.466 115.700 0.086 0.000 3.613 245 S HA 0.047 4.517 4.470 0.000 0.000 0.220 245 S C 0.747 175.369 174.600 0.037 0.000 1.261 245 S CA -0.253 57.996 58.200 0.082 0.000 1.143 245 S CB -1.000 62.266 63.200 0.109 0.000 1.315 245 S HN 0.529 nan 8.310 nan 0.000 0.450 246 R N -1.938 118.575 120.500 0.022 0.000 2.692 246 R HA 0.533 4.873 4.340 0.000 0.000 0.269 246 R C -1.865 174.433 176.300 -0.004 0.000 1.030 246 R CA -1.019 55.085 56.100 0.006 0.000 0.882 246 R CB 0.706 31.011 30.300 0.008 0.000 1.250 246 R HN -0.029 nan 8.270 nan 0.000 0.465 247 V N 2.231 122.138 119.914 -0.012 0.000 2.406 247 V HA 0.325 4.445 4.120 0.000 0.000 0.272 247 V C 0.611 176.689 176.094 -0.026 0.000 1.043 247 V CA -0.514 61.772 62.300 -0.023 0.000 0.915 247 V CB 1.016 32.823 31.823 -0.026 0.000 0.988 247 V HN 0.551 nan 8.190 nan 0.000 0.466 248 R N 2.689 123.168 120.500 -0.035 0.000 2.491 248 R HA 0.109 4.449 4.340 0.000 0.000 0.283 248 R C 1.570 177.834 176.300 -0.060 0.000 1.072 248 R CA 0.423 56.498 56.100 -0.040 0.000 1.048 248 R CB 0.881 31.155 30.300 -0.043 0.000 0.983 248 R HN 0.932 nan 8.270 nan 0.000 0.450 249 S N 0.540 116.210 115.700 -0.050 0.000 2.500 249 S HA -0.137 4.333 4.470 0.000 0.000 0.239 249 S C 1.598 176.131 174.600 -0.112 0.000 0.989 249 S CA 1.450 59.615 58.200 -0.058 0.000 0.951 249 S CB -0.248 62.938 63.200 -0.024 0.000 0.759 249 S HN 0.814 nan 8.310 nan 0.000 0.523 250 T N 0.209 114.690 114.554 -0.122 0.000 3.085 250 T HA 0.170 4.520 4.350 0.000 0.000 0.263 250 T C 0.734 175.265 174.700 -0.281 0.000 1.127 250 T CA 0.258 62.252 62.100 -0.177 0.000 1.103 250 T CB -0.935 67.867 68.868 -0.111 0.000 0.921 250 T HN 0.579 nan 8.240 nan 0.000 0.510 251 V N 1.030 120.796 119.914 -0.246 0.000 2.555 251 V HA 0.444 4.564 4.120 0.000 0.000 0.286 251 V C -2.486 173.345 176.094 -0.439 0.000 1.044 251 V CA -2.545 59.593 62.300 -0.271 0.000 1.026 251 V CB 0.459 32.188 31.823 -0.158 0.000 0.981 251 V HN 0.101 nan 8.190 nan 0.000 0.480 252 P HA 0.192 nan 4.420 nan 0.000 0.264 252 P C -0.639 176.460 177.300 -0.336 0.000 1.236 252 P CA 0.412 63.038 63.100 -0.790 0.000 0.811 252 P CB 0.381 31.805 31.700 -0.460 0.000 0.840 253 Q N 0.863 120.532 119.800 -0.219 0.000 2.496 253 Q HA 0.267 4.607 4.340 0.000 0.000 0.286 253 Q C 0.047 176.200 176.000 0.255 0.000 1.103 253 Q CA -0.991 54.843 55.803 0.051 0.000 0.813 253 Q CB 1.944 30.694 28.738 0.020 0.000 1.444 253 Q HN 0.450 nan 8.270 nan 0.000 0.443 254 Q N 0.132 120.037 119.800 0.175 0.000 2.524 254 Q HA 0.373 4.713 4.340 0.000 0.000 0.246 254 Q C -0.252 175.845 176.000 0.162 0.000 1.063 254 Q CA 1.057 56.957 55.803 0.162 0.000 0.945 254 Q CB 0.507 29.305 28.738 0.100 0.000 1.292 254 Q HN 0.816 nan 8.270 nan 0.000 0.518 255 G N 1.269 110.144 108.800 0.126 0.000 2.320 255 G HA2 -0.092 3.868 3.960 0.000 0.000 0.274 255 G HA3 -0.092 3.868 3.960 0.000 0.000 0.274 255 G C -1.493 173.461 174.900 0.090 0.000 1.324 255 G CA -0.815 44.351 45.100 0.110 0.000 0.957 255 G HN 0.538 nan 8.290 nan 0.000 0.481 256 Q N 0.990 120.849 119.800 0.099 0.000 2.271 256 Q HA 0.440 4.780 4.340 0.000 0.000 0.273 256 Q C 0.235 176.311 176.000 0.128 0.000 1.051 256 Q CA 0.916 56.777 55.803 0.096 0.000 0.901 256 Q CB 0.788 29.602 28.738 0.127 0.000 1.174 256 Q HN 0.945 nan 8.270 nan 0.000 0.385 257 T N 0.070 114.640 114.554 0.026 0.000 2.848 257 T HA 0.710 5.060 4.350 0.000 0.000 0.285 257 T C 0.027 174.604 174.700 -0.206 0.000 0.995 257 T CA 0.258 62.348 62.100 -0.017 0.000 0.970 257 T CB 1.556 70.394 68.868 -0.049 0.000 0.976 257 T HN 0.833 nan 8.240 nan 0.000 0.441 258 G N 2.348 110.842 108.800 -0.509 0.000 2.712 258 G HA2 0.169 4.129 3.960 0.000 0.000 0.683 258 G HA3 0.169 4.129 3.960 0.000 0.000 0.683 258 G C -0.320 174.177 174.900 -0.671 0.000 1.320 258 G CA 0.015 44.812 45.100 -0.505 0.000 0.847 258 G HN 2.115 nan 8.290 nan 0.000 0.553 259 Y N -0.144 119.877 120.300 -0.465 0.000 3.389 259 Y HA -0.224 4.326 4.550 0.000 0.000 0.213 259 Y C 0.583 176.347 175.900 -0.228 0.000 1.272 259 Y CA 1.872 59.803 58.100 -0.281 0.000 1.444 259 Y CB -1.763 36.588 38.460 -0.181 0.000 1.445 259 Y HN 0.910 nan 8.280 nan 0.000 0.583 260 H N -0.541 118.457 119.070 -0.120 0.000 2.679 260 H HA 0.455 5.011 4.556 0.000 0.000 0.367 260 H C -0.235 174.988 175.328 -0.174 0.000 1.162 260 H CA -0.927 55.047 56.048 -0.125 0.000 1.181 260 H CB 1.231 30.949 29.762 -0.074 0.000 1.693 260 H HN 0.317 nan 8.280 nan 0.000 0.538 261 Q N 2.386 122.176 119.800 -0.017 0.000 2.279 261 Q HA 0.232 4.572 4.340 0.000 0.000 0.256 261 Q C -0.762 175.217 176.000 -0.035 0.000 0.937 261 Q CA -0.720 55.028 55.803 -0.092 0.000 0.933 261 Q CB 0.527 29.190 28.738 -0.125 0.000 1.189 261 Q HN 0.465 nan 8.270 nan 0.000 0.417 262 R N 2.350 122.809 120.500 -0.069 0.000 2.686 262 R HA 0.440 4.780 4.340 0.000 0.000 0.286 262 R C -1.145 175.118 176.300 -0.061 0.000 0.969 262 R CA -0.644 55.443 56.100 -0.021 0.000 0.898 262 R CB 2.235 32.507 30.300 -0.046 0.000 1.183 262 R HN 0.559 nan 8.270 nan 0.000 0.456 263 T N 1.755 116.307 114.554 -0.004 0.000 3.053 263 T HA 0.174 4.524 4.350 0.000 0.000 0.363 263 T C -0.219 174.503 174.700 0.038 0.000 1.239 263 T CA -0.515 61.584 62.100 -0.001 0.000 1.071 263 T CB 0.758 69.645 68.868 0.032 0.000 1.089 263 T HN 0.297 nan 8.240 nan 0.000 0.527 264 E N 3.026 123.232 120.200 0.009 0.000 2.166 264 E HA 0.280 4.630 4.350 0.000 0.000 0.279 264 E C -0.373 176.248 176.600 0.035 0.000 1.095 264 E CA -0.440 55.968 56.400 0.012 0.000 0.888 264 E CB 0.206 29.894 29.700 -0.021 0.000 1.041 264 E HN 0.290 nan 8.360 nan 0.000 0.414 265 L N 4.180 125.425 121.223 0.037 0.000 2.439 265 L HA 0.195 4.535 4.340 0.000 0.000 0.261 265 L C 0.044 176.927 176.870 0.022 0.000 1.153 265 L CA 0.052 54.912 54.840 0.034 0.000 0.808 265 L CB 0.344 42.415 42.059 0.019 0.000 1.126 265 L HN 0.621 nan 8.230 nan 0.000 0.460 266 N N 1.276 119.991 118.700 0.025 0.000 2.650 266 N HA -0.193 4.547 4.740 0.000 0.000 0.272 266 N C -0.982 174.584 175.510 0.093 0.000 1.058 266 N CA 0.676 53.726 53.050 -0.001 0.000 0.765 266 N CB -0.887 37.482 38.487 -0.196 0.000 0.902 266 N HN 0.383 nan 8.380 nan 0.000 0.551 267 K N 1.201 121.712 120.400 0.185 0.000 2.265 267 K HA 0.273 4.593 4.320 0.000 0.000 0.267 267 K C 0.689 177.450 176.600 0.268 0.000 0.994 267 K CA -0.503 55.897 56.287 0.189 0.000 0.860 267 K CB 2.011 34.581 32.500 0.117 0.000 1.099 267 K HN 0.269 nan 8.250 nan 0.000 0.448 268 R N 3.230 123.892 120.500 0.269 0.000 2.389 268 R HA 0.204 4.544 4.340 0.000 0.000 0.295 268 R C -0.321 175.990 176.300 0.017 0.000 1.075 268 R CA -0.344 55.817 56.100 0.102 0.000 1.005 268 R CB 0.368 30.722 30.300 0.091 0.000 0.987 268 R HN 0.509 nan 8.270 nan 0.000 0.452 269 L N 6.931 128.116 121.223 -0.063 0.000 2.295 269 L HA 0.127 4.467 4.340 0.000 0.000 0.288 269 L C 1.264 178.094 176.870 -0.067 0.000 1.079 269 L CA -0.583 54.213 54.840 -0.074 0.000 0.830 269 L CB 0.894 42.865 42.059 -0.148 0.000 1.200 269 L HN 0.709 nan 8.230 nan 0.000 0.438 270 I N 1.045 121.600 120.570 -0.024 0.000 2.252 270 I HA -0.059 4.111 4.170 0.000 0.000 0.245 270 I C 0.678 176.787 176.117 -0.013 0.000 1.102 270 I CA 1.370 62.664 61.300 -0.010 0.000 1.385 270 I CB -0.534 37.480 38.000 0.023 0.000 1.064 270 I HN 0.675 nan 8.210 nan 0.000 0.414 271 D N -1.068 119.327 120.400 -0.009 0.000 2.706 271 D HA 0.462 5.102 4.640 0.000 0.000 0.225 271 D C -1.213 175.039 176.300 -0.081 0.000 1.241 271 D CA -0.394 53.593 54.000 -0.022 0.000 0.784 271 D CB 1.833 42.661 40.800 0.047 0.000 1.521 271 D HN -0.079 nan 8.370 nan 0.000 0.461 272 I N 2.371 122.837 120.570 -0.172 0.000 2.439 272 I HA 0.761 4.931 4.170 0.000 0.000 0.285 272 I C 0.646 176.515 176.117 -0.415 0.000 1.021 272 I CA -0.413 60.709 61.300 -0.296 0.000 1.091 272 I CB 1.818 39.675 38.000 -0.238 0.000 1.242 272 I HN 0.442 nan 8.210 nan 0.000 0.439 273 G N 4.387 112.695 108.800 -0.820 0.000 2.911 273 G HA2 0.681 4.641 3.960 0.000 0.000 0.299 273 G HA3 0.681 4.641 3.960 0.000 0.000 0.299 273 G C -1.844 172.591 174.900 -0.775 0.000 1.283 273 G CA -0.324 44.302 45.100 -0.789 0.000 0.805 273 G HN 0.512 nan 8.290 nan 0.000 0.548 274 E N -1.620 118.367 120.200 -0.356 0.000 2.343 274 E HA 0.541 4.891 4.350 0.000 0.000 0.278 274 E C -0.066 176.657 176.600 0.204 0.000 0.910 274 E CA 0.202 56.586 56.400 -0.027 0.000 0.757 274 E CB 1.996 31.678 29.700 -0.031 0.000 1.218 274 E HN 1.759 nan 8.360 nan 0.000 0.435 275 G N 2.660 111.621 108.800 0.270 0.000 2.306 275 G HA2 -0.107 3.853 3.960 0.000 0.000 0.262 275 G HA3 -0.107 3.853 3.960 0.000 0.000 0.262 275 G C -0.785 174.223 174.900 0.179 0.000 1.263 275 G CA -0.022 45.202 45.100 0.206 0.000 1.088 275 G HN 0.666 nan 8.290 nan 0.000 0.489 276 D N -0.526 119.926 120.400 0.086 0.000 2.501 276 D HA 0.268 4.908 4.640 0.000 0.000 0.226 276 D C 1.100 177.361 176.300 -0.065 0.000 1.198 276 D CA 0.306 54.309 54.000 0.006 0.000 0.830 276 D CB 0.565 41.372 40.800 0.012 0.000 1.014 276 D HN 0.463 nan 8.370 nan 0.000 0.496 277 E N 1.093 121.249 120.200 -0.072 0.000 2.153 277 E HA -0.065 4.285 4.350 0.000 0.000 0.194 277 E C -0.758 175.702 176.600 -0.233 0.000 0.988 277 E CA 1.266 57.600 56.400 -0.111 0.000 0.811 277 E CB -0.547 29.160 29.700 0.012 0.000 0.746 277 E HN 0.404 nan 8.360 nan 0.000 0.466 278 P HA 0.078 nan 4.420 nan 0.000 0.267 278 P C -0.525 176.698 177.300 -0.129 0.000 1.289 278 P CA 0.334 63.262 63.100 -0.287 0.000 0.866 278 P CB 0.421 31.859 31.700 -0.438 0.000 1.309 279 T N 1.108 115.575 114.554 -0.146 0.000 2.928 279 T HA 0.116 4.466 4.350 0.000 0.000 0.305 279 T C 0.568 175.017 174.700 -0.419 0.000 1.035 279 T CA 0.141 62.096 62.100 -0.241 0.000 1.145 279 T CB 0.924 69.715 68.868 -0.127 0.000 0.963 279 T HN -0.205 nan 8.240 nan 0.000 0.545 280 V N 3.183 122.613 119.914 -0.805 0.000 2.686 280 V HA 0.110 4.230 4.120 0.000 0.000 0.295 280 V C 0.504 176.383 176.094 -0.359 0.000 1.057 280 V CA -0.655 61.292 62.300 -0.588 0.000 1.012 280 V CB 1.303 32.652 31.823 -0.790 0.000 1.006 280 V HN 0.839 nan 8.190 nan 0.000 0.477 281 D N 3.162 123.432 120.400 -0.217 0.000 2.417 281 D HA 0.355 4.995 4.640 0.000 0.000 0.250 281 D C 1.031 177.261 176.300 -0.117 0.000 1.166 281 D CA 1.480 55.400 54.000 -0.134 0.000 0.881 281 D CB 1.169 41.918 40.800 -0.084 0.000 1.164 281 D HN 0.948 nan 8.370 nan 0.000 0.467 282 G N 1.765 110.511 108.800 -0.091 0.000 2.176 282 G HA2 -0.035 3.925 3.960 0.000 0.000 0.253 282 G HA3 -0.035 3.925 3.960 0.000 0.000 0.253 282 G C 0.664 175.527 174.900 -0.062 0.000 0.979 282 G CA 0.215 45.278 45.100 -0.062 0.000 0.641 282 G HN 1.273 nan 8.290 nan 0.000 0.530 283 G N -1.431 107.299 108.800 -0.116 0.000 2.712 283 G HA2 0.173 4.133 3.960 0.000 0.000 0.686 283 G HA3 0.173 4.133 3.960 0.000 0.000 0.686 283 G C -0.196 174.653 174.900 -0.086 0.000 1.321 283 G CA -0.206 44.837 45.100 -0.094 0.000 0.813 283 G HN 1.220 nan 8.290 nan 0.000 0.599 284 F N 0.191 120.196 119.950 0.093 0.000 2.543 284 F HA 0.320 4.847 4.527 0.000 0.000 0.375 284 F C 1.628 177.496 175.800 0.114 0.000 1.075 284 F CA -0.154 57.908 58.000 0.102 0.000 1.225 284 F CB 0.935 40.024 39.000 0.148 0.000 1.099 284 F HN 0.381 nan 8.300 nan 0.000 0.561 285 V N 5.525 125.593 119.914 0.257 0.000 2.557 285 V HA -0.110 4.010 4.120 0.000 0.000 0.301 285 V C 0.778 176.982 176.094 0.183 0.000 1.026 285 V CA -0.120 62.280 62.300 0.166 0.000 1.137 285 V CB -0.134 31.757 31.823 0.113 0.000 0.917 285 V HN 0.986 nan 8.190 nan 0.000 0.484 286 N N 2.034 120.820 118.700 0.143 0.000 2.828 286 N HA -0.256 4.484 4.740 0.000 0.000 0.248 286 N C 0.025 175.651 175.510 0.193 0.000 1.044 286 N CA 1.893 55.020 53.050 0.129 0.000 0.851 286 N CB -0.894 37.653 38.487 0.100 0.000 1.136 286 N HN 0.911 nan 8.380 nan 0.000 0.572 287 Y N -0.680 119.671 120.300 0.084 0.000 3.154 287 Y HA 0.541 5.091 4.550 0.000 0.000 0.179 287 Y C 1.454 177.408 175.900 0.091 0.000 0.900 287 Y CA 1.722 59.872 58.100 0.083 0.000 1.743 287 Y CB 0.315 38.832 38.460 0.096 0.000 1.362 287 Y HN 0.112 nan 8.280 nan 0.000 0.414 288 G N 0.229 109.143 108.800 0.189 0.000 2.403 288 G HA2 0.139 4.099 3.960 0.000 0.000 0.223 288 G HA3 0.139 4.099 3.960 0.000 0.000 0.223 288 G C -1.639 173.398 174.900 0.229 0.000 1.287 288 G CA -0.825 44.308 45.100 0.055 0.000 0.982 288 G HN 0.164 nan 8.290 nan 0.000 0.471 289 E N -0.568 119.703 120.200 0.118 0.000 2.179 289 E HA 0.554 4.904 4.350 0.000 0.000 0.275 289 E C -0.820 175.904 176.600 0.206 0.000 0.945 289 E CA -0.704 55.782 56.400 0.145 0.000 0.792 289 E CB 2.769 32.498 29.700 0.049 0.000 1.125 289 E HN 0.286 nan 8.360 nan 0.000 0.397 290 V N 2.706 122.773 119.914 0.255 0.000 2.370 290 V HA 0.225 4.345 4.120 0.000 0.000 0.279 290 V C -0.539 175.637 176.094 0.137 0.000 1.029 290 V CA -0.294 62.152 62.300 0.243 0.000 0.870 290 V CB 1.354 33.351 31.823 0.290 0.000 0.984 290 V HN 0.676 nan 8.190 nan 0.000 0.451 291 D N 3.310 123.791 120.400 0.135 0.000 2.752 291 D HA 0.569 5.210 4.640 0.000 0.000 0.242 291 D C -0.068 176.308 176.300 0.128 0.000 1.295 291 D CA 0.609 54.676 54.000 0.112 0.000 0.846 291 D CB 0.733 41.577 40.800 0.074 0.000 1.454 291 D HN 0.823 nan 8.370 nan 0.000 0.535 292 G N 1.345 110.251 108.800 0.177 0.000 2.335 292 G HA2 0.347 4.307 3.960 0.000 0.000 0.291 292 G HA3 0.347 4.307 3.960 0.000 0.000 0.291 292 G C -3.020 172.006 174.900 0.209 0.000 1.261 292 G CA -0.802 44.395 45.100 0.162 0.000 0.871 292 G HN 0.054 nan 8.290 nan 0.000 0.491 293 P HA 0.396 nan 4.420 nan 0.000 0.271 293 P C -1.140 176.248 177.300 0.148 0.000 1.233 293 P CA 0.279 63.423 63.100 0.073 0.000 0.764 293 P CB 0.000 31.727 31.700 0.045 0.000 0.825 294 Y N 0.305 120.624 120.300 0.031 0.000 2.634 294 Y HA 0.886 5.436 4.550 0.000 0.000 0.340 294 Y C -0.694 175.190 175.900 -0.026 0.000 1.058 294 Y CA -1.149 56.966 58.100 0.025 0.000 1.081 294 Y CB 0.959 39.441 38.460 0.038 0.000 1.295 294 Y HN 0.116 nan 8.280 nan 0.000 0.487 295 T N 2.640 117.299 114.554 0.175 0.000 2.912 295 T HA 0.528 4.878 4.350 0.000 0.000 0.299 295 T C -1.224 173.574 174.700 0.163 0.000 1.052 295 T CA -0.692 61.427 62.100 0.031 0.000 0.996 295 T CB 1.314 70.087 68.868 -0.158 0.000 1.070 295 T HN 0.639 nan 8.240 nan 0.000 0.465 296 L N 2.805 124.100 121.223 0.119 0.000 2.295 296 L HA 0.571 4.911 4.340 0.000 0.000 0.281 296 L C -0.533 176.374 176.870 0.061 0.000 1.018 296 L CA -0.993 53.911 54.840 0.107 0.000 0.841 296 L CB 1.388 43.519 42.059 0.121 0.000 1.218 296 L HN 0.335 nan 8.230 nan 0.000 0.424 297 V N 3.393 123.351 119.914 0.073 0.000 2.439 297 V HA 0.182 4.302 4.120 0.000 0.000 0.282 297 V C 0.465 176.593 176.094 0.058 0.000 1.039 297 V CA -0.739 61.608 62.300 0.078 0.000 0.913 297 V CB 1.762 33.655 31.823 0.117 0.000 0.983 297 V HN 0.632 nan 8.190 nan 0.000 0.460 298 K N 3.887 124.324 120.400 0.062 0.000 2.412 298 K HA 0.438 4.758 4.320 0.000 0.000 0.284 298 K C 0.795 177.427 176.600 0.052 0.000 1.046 298 K CA 1.067 57.391 56.287 0.062 0.000 0.999 298 K CB -0.105 32.442 32.500 0.080 0.000 0.941 298 K HN 1.094 nan 8.250 nan 0.000 0.474 299 G N 2.612 111.437 108.800 0.041 0.000 2.553 299 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 299 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 299 G C -0.525 174.381 174.900 0.010 0.000 1.277 299 G CA -0.163 44.953 45.100 0.026 0.000 0.910 299 G HN 0.900 nan 8.290 nan 0.000 0.576 300 S N -1.372 114.326 115.700 -0.003 0.000 2.632 300 S HA 0.731 5.201 4.470 0.000 0.000 0.271 300 S C -0.256 174.322 174.600 -0.037 0.000 1.260 300 S CA -0.079 58.107 58.200 -0.023 0.000 1.010 300 S CB 2.176 65.359 63.200 -0.028 0.000 0.965 300 S HN 1.675 nan 8.310 nan 0.000 0.534 301 V N 2.862 122.740 119.914 -0.059 0.000 2.686 301 V HA 0.485 4.605 4.120 0.000 0.000 0.306 301 V C -2.307 173.728 176.094 -0.098 0.000 1.065 301 V CA -1.944 60.305 62.300 -0.086 0.000 0.894 301 V CB 2.178 33.940 31.823 -0.103 0.000 1.004 301 V HN 0.919 nan 8.190 nan 0.000 0.424 302 P HA 0.346 nan 4.420 nan 0.000 0.267 302 P C 0.153 177.384 177.300 -0.114 0.000 1.200 302 P CA 0.976 64.010 63.100 -0.111 0.000 0.772 302 P CB 0.695 32.322 31.700 -0.123 0.000 0.855 303 G N 2.540 111.283 108.800 -0.095 0.000 2.699 303 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 303 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 303 G C -3.173 171.696 174.900 -0.052 0.000 1.301 303 G CA -0.711 44.344 45.100 -0.074 0.000 0.816 303 G HN 0.575 nan 8.290 nan 0.000 0.595 304 P HA 0.389 nan 4.420 nan 0.000 0.297 304 P C -0.697 176.599 177.300 -0.006 0.000 1.307 304 P CA -0.560 62.535 63.100 -0.007 0.000 0.773 304 P CB 0.842 32.555 31.700 0.022 0.000 1.265 305 D N 0.224 120.626 120.400 0.004 0.000 2.414 305 D HA 0.063 4.703 4.640 0.000 0.000 0.242 305 D C 0.727 177.114 176.300 0.145 0.000 1.129 305 D CA 0.387 54.391 54.000 0.006 0.000 0.885 305 D CB 0.357 41.179 40.800 0.037 0.000 1.198 305 D HN 0.425 nan 8.370 nan 0.000 0.437 306 K N -0.632 119.910 120.400 0.237 0.000 3.604 306 K HA -0.182 4.138 4.320 0.000 0.000 0.271 306 K C 0.598 177.382 176.600 0.306 0.000 1.180 306 K CA 0.706 57.194 56.287 0.335 0.000 1.017 306 K CB -0.625 32.009 32.500 0.225 0.000 1.292 306 K HN 0.356 nan 8.250 nan 0.000 0.501 307 R N 1.539 122.153 120.500 0.191 0.000 2.490 307 R HA 0.274 4.614 4.340 0.000 0.000 0.278 307 R C -0.409 175.944 176.300 0.088 0.000 1.069 307 R CA -0.421 55.766 56.100 0.146 0.000 1.080 307 R CB 0.520 30.846 30.300 0.043 0.000 1.030 307 R HN 0.109 nan 8.270 nan 0.000 0.491 308 L N 5.728 126.949 121.223 -0.004 0.000 2.369 308 L HA 0.154 4.494 4.340 0.000 0.000 0.279 308 L C -0.603 176.109 176.870 -0.263 0.000 1.108 308 L CA -0.060 54.599 54.840 -0.301 0.000 0.852 308 L CB 0.846 42.734 42.059 -0.285 0.000 1.169 308 L HN 0.365 nan 8.230 nan 0.000 0.452 309 V N 3.328 123.059 119.914 -0.306 0.000 2.630 309 V HA 0.697 4.817 4.120 0.000 0.000 0.305 309 V C -0.036 175.839 176.094 -0.365 0.000 1.046 309 V CA -0.927 61.171 62.300 -0.337 0.000 0.934 309 V CB 1.667 33.267 31.823 -0.372 0.000 1.003 309 V HN 0.752 nan 8.190 nan 0.000 0.451 310 R N 2.195 122.472 120.500 -0.372 0.000 2.664 310 R HA 0.663 5.003 4.340 0.000 0.000 0.286 310 R C -1.634 174.611 176.300 -0.092 0.000 0.967 310 R CA -0.391 55.624 56.100 -0.141 0.000 0.933 310 R CB 2.170 32.394 30.300 -0.127 0.000 1.146 310 R HN 0.765 nan 8.270 nan 0.000 0.468 311 F N 1.210 121.392 119.950 0.386 0.000 2.538 311 F HA 0.577 5.104 4.527 0.000 0.000 0.325 311 F C 0.627 176.698 175.800 0.451 0.000 1.066 311 F CA -0.698 57.504 58.000 0.338 0.000 0.946 311 F CB 1.619 40.686 39.000 0.111 0.000 1.199 311 F HN 0.148 nan 8.300 nan 0.000 0.473 312 R N 2.401 123.208 120.500 0.513 0.000 2.594 312 R HA 0.400 4.740 4.340 0.000 0.000 0.265 312 R C -3.514 173.009 176.300 0.373 0.000 1.070 312 R CA -1.895 54.356 56.100 0.252 0.000 0.909 312 R CB 2.463 32.379 30.300 -0.640 0.000 1.243 312 R HN 0.253 nan 8.270 nan 0.000 0.455 313 P HA 0.076 nan 4.420 nan 0.000 0.267 313 P C -0.715 176.692 177.300 0.179 0.000 1.205 313 P CA 0.094 63.387 63.100 0.322 0.000 0.765 313 P CB 0.822 32.606 31.700 0.140 0.000 0.828 314 A N 3.689 126.625 122.820 0.193 0.000 2.573 314 A HA 0.011 4.331 4.320 0.000 0.000 0.250 314 A C 1.509 179.138 177.584 0.075 0.000 1.049 314 A CA 0.272 52.385 52.037 0.127 0.000 0.767 314 A CB -0.646 18.450 19.000 0.160 0.000 0.965 314 A HN 0.575 nan 8.150 nan 0.000 0.514 315 V N 1.353 121.287 119.914 0.034 0.000 2.871 315 V HA 0.051 4.171 4.120 0.000 0.000 0.256 315 V C 0.934 177.036 176.094 0.014 0.000 1.082 315 V CA 1.480 63.790 62.300 0.017 0.000 1.105 315 V CB -1.018 30.798 31.823 -0.011 0.000 0.713 315 V HN 0.917 nan 8.190 nan 0.000 0.473 316 R N 0.068 120.574 120.500 0.011 0.000 2.718 316 R HA 0.563 4.903 4.340 0.000 0.000 0.266 316 R C -3.313 172.975 176.300 -0.021 0.000 1.776 316 R CA -1.421 54.677 56.100 -0.003 0.000 1.567 316 R CB 0.339 30.632 30.300 -0.012 0.000 1.336 316 R HN 0.260 nan 8.270 nan 0.000 0.619 317 P HA 0.294 nan 4.420 nan 0.000 0.282 317 P C -0.336 176.915 177.300 -0.081 0.000 1.249 317 P CA -0.664 62.399 63.100 -0.061 0.000 0.806 317 P CB 1.002 32.730 31.700 0.047 0.000 0.984 318 N N 0.007 118.609 118.700 -0.162 0.000 2.439 318 N HA 0.040 4.780 4.740 0.000 0.000 0.176 318 N C -0.103 175.365 175.510 -0.068 0.000 1.029 318 N CA 0.908 53.894 53.050 -0.107 0.000 0.886 318 N CB 0.091 38.505 38.487 -0.122 0.000 1.057 318 N HN 0.466 nan 8.380 nan 0.000 0.437 319 D N 0.693 121.034 120.400 -0.098 0.000 2.268 319 D HA 0.174 4.814 4.640 0.000 0.000 0.249 319 D C -0.025 176.384 176.300 0.182 0.000 1.008 319 D CA -0.331 53.700 54.000 0.052 0.000 0.939 319 D CB 1.377 42.243 40.800 0.110 0.000 1.170 319 D HN -0.138 nan 8.370 nan 0.000 0.468 320 Q N 0.706 120.602 119.800 0.160 0.000 2.293 320 Q HA 0.312 4.652 4.340 0.000 0.000 0.251 320 Q C -2.482 173.613 176.000 0.158 0.000 0.930 320 Q CA -1.307 54.578 55.803 0.136 0.000 0.893 320 Q CB 0.832 29.616 28.738 0.077 0.000 1.215 320 Q HN 0.007 nan 8.270 nan 0.000 0.425 321 P HA 0.109 nan 4.420 nan 0.000 0.267 321 P C -1.230 176.060 177.300 -0.018 0.000 1.209 321 P CA 0.183 63.284 63.100 0.001 0.000 0.763 321 P CB 0.573 32.268 31.700 -0.008 0.000 0.816 322 R N 3.212 123.676 120.500 -0.060 0.000 2.423 322 R HA 0.324 4.664 4.340 0.000 0.000 0.293 322 R C -0.202 176.058 176.300 -0.067 0.000 1.196 322 R CA -0.432 55.645 56.100 -0.039 0.000 1.262 322 R CB 0.141 30.432 30.300 -0.015 0.000 1.116 322 R HN 0.445 nan 8.270 nan 0.000 0.566 323 L N 2.300 123.491 121.223 -0.053 0.000 2.483 323 L HA 0.054 4.394 4.340 0.000 0.000 0.276 323 L C 0.051 176.896 176.870 -0.043 0.000 1.213 323 L CA 0.076 54.884 54.840 -0.054 0.000 0.843 323 L CB 0.211 42.246 42.059 -0.040 0.000 1.107 323 L HN 0.661 nan 8.230 nan 0.000 0.487 324 D N 1.021 121.393 120.400 -0.047 0.000 3.142 324 D HA -0.136 4.504 4.640 0.000 0.000 0.221 324 D C -2.380 173.905 176.300 -0.025 0.000 1.193 324 D CA 0.034 54.012 54.000 -0.036 0.000 0.900 324 D CB -0.875 39.907 40.800 -0.031 0.000 0.886 324 D HN 0.325 nan 8.370 nan 0.000 0.399 325 P HA 0.047 nan 4.420 nan 0.000 0.271 325 P C -0.166 177.135 177.300 0.002 0.000 1.216 325 P CA -0.176 62.918 63.100 -0.010 0.000 0.771 325 P CB 0.687 32.381 31.700 -0.011 0.000 0.864 326 E N 2.310 122.516 120.200 0.011 0.000 2.166 326 E HA 0.128 4.478 4.350 0.000 0.000 0.279 326 E C -0.816 175.803 176.600 0.030 0.000 1.095 326 E CA -0.342 56.069 56.400 0.019 0.000 0.888 326 E CB 0.345 30.056 29.700 0.020 0.000 1.041 326 E HN 0.142 nan 8.360 nan 0.000 0.414 327 V N 7.385 127.319 119.914 0.033 0.000 2.353 327 V HA 0.119 4.239 4.120 0.000 0.000 0.264 327 V C 1.405 177.536 176.094 0.061 0.000 1.049 327 V CA -0.371 61.956 62.300 0.045 0.000 0.896 327 V CB 0.810 32.656 31.823 0.037 0.000 1.025 327 V HN 0.668 nan 8.190 nan 0.000 0.475 328 R N 2.870 123.419 120.500 0.083 0.000 2.093 328 R HA 0.075 4.415 4.340 0.000 0.000 0.224 328 R C -0.060 176.355 176.300 0.191 0.000 1.101 328 R CA 1.019 57.184 56.100 0.109 0.000 0.979 328 R CB 0.201 30.560 30.300 0.098 0.000 0.877 328 R HN 0.635 nan 8.270 nan 0.000 0.441 329 Y N -1.032 119.276 120.300 0.015 0.000 2.552 329 Y HA 0.338 4.888 4.550 0.000 0.000 0.337 329 Y C -1.573 174.319 175.900 -0.013 0.000 1.094 329 Y CA -1.183 56.918 58.100 0.001 0.000 1.028 329 Y CB 1.716 40.178 38.460 0.002 0.000 1.321 329 Y HN -0.340 nan 8.280 nan 0.000 0.456 330 V N 4.138 123.596 119.914 -0.761 0.000 2.531 330 V HA 0.412 4.532 4.120 0.000 0.000 0.301 330 V C -0.339 175.084 176.094 -1.118 0.000 1.034 330 V CA -0.855 61.055 62.300 -0.650 0.000 0.865 330 V CB 1.762 33.381 31.823 -0.340 0.000 0.995 330 V HN 0.798 nan 8.190 nan 0.000 0.424 331 S N 3.588 118.781 115.700 -0.846 0.000 2.528 331 S HA 0.284 4.754 4.470 0.000 0.000 0.277 331 S C 0.774 175.132 174.600 -0.403 0.000 1.297 331 S CA -0.375 57.418 58.200 -0.679 0.000 1.052 331 S CB 0.193 62.900 63.200 -0.822 0.000 0.917 331 S HN 0.777 nan 8.310 nan 0.000 0.492 332 N N 2.782 121.322 118.700 -0.267 0.000 2.177 332 N HA 0.062 4.802 4.740 0.000 0.000 0.218 332 N C -0.154 175.272 175.510 -0.139 0.000 1.182 332 N CA -0.127 52.802 53.050 -0.200 0.000 0.882 332 N CB 0.501 38.895 38.487 -0.156 0.000 1.052 332 N HN 0.726 nan 8.380 nan 0.000 0.519 333 E N 1.504 121.650 120.200 -0.090 0.000 2.413 333 E HA -0.001 4.349 4.350 0.000 0.000 0.263 333 E C -0.120 176.444 176.600 -0.061 0.000 1.015 333 E CA 0.103 56.481 56.400 -0.036 0.000 0.916 333 E CB 0.718 30.435 29.700 0.030 0.000 0.947 333 E HN -0.053 nan 8.360 nan 0.000 0.440 334 S N 3.164 118.834 115.700 -0.050 0.000 2.558 334 S HA -0.046 4.424 4.470 0.000 0.000 0.293 334 S C 0.770 175.355 174.600 -0.026 0.000 1.292 334 S CA -0.326 57.841 58.200 -0.056 0.000 1.063 334 S CB 0.242 63.422 63.200 -0.034 0.000 0.831 334 S HN 0.524 nan 8.310 nan 0.000 0.499 335 N N 3.069 121.750 118.700 -0.030 0.000 2.521 335 N HA 0.046 4.786 4.740 0.000 0.000 0.188 335 N C -0.223 175.302 175.510 0.026 0.000 1.146 335 N CA 0.475 53.536 53.050 0.019 0.000 0.893 335 N CB 0.127 38.645 38.487 0.052 0.000 0.975 335 N HN 0.673 nan 8.380 nan 0.000 0.451 336 Q N -0.180 119.627 119.800 0.011 0.000 2.314 336 Q HA 0.607 4.947 4.340 0.000 0.000 0.259 336 Q C 0.276 176.283 176.000 0.011 0.000 0.951 336 Q CA -0.581 55.230 55.803 0.013 0.000 0.909 336 Q CB 1.901 30.643 28.738 0.007 0.000 1.236 336 Q HN 0.177 nan 8.270 nan 0.000 0.444 337 G N 0.000 108.809 108.800 0.015 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.108 45.100 0.014 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925