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 2qa4_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 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 Q N 0.081 119.878 119.800 -0.005 0.000 2.176 2 Q HA -0.042 4.298 4.340 0.000 0.000 0.296 2 Q C -2.425 173.572 176.000 -0.006 0.000 1.072 2 Q CA 0.276 56.074 55.803 -0.007 0.000 0.623 2 Q CB -1.738 26.994 28.738 -0.010 0.000 0.838 2 Q HN 0.313 nan 8.270 nan 0.000 0.326 3 P HA 0.203 nan 4.420 nan 0.000 0.271 3 P C -0.019 177.279 177.300 -0.003 0.000 1.216 3 P CA 0.022 63.121 63.100 -0.002 0.000 0.776 3 P CB 0.746 32.446 31.700 -0.000 0.000 0.881 4 S N 2.433 118.131 115.700 -0.003 0.000 2.611 4 S HA 0.251 4.721 4.470 0.000 0.000 0.252 4 S C 0.278 174.878 174.600 -0.001 0.000 1.369 4 S CA -0.082 58.116 58.200 -0.003 0.000 0.975 4 S CB 0.132 63.331 63.200 -0.002 0.000 0.937 4 S HN 0.609 nan 8.310 nan 0.000 0.584 5 R N 0.433 120.932 120.500 -0.001 0.000 3.964 5 R HA 0.188 4.528 4.340 0.000 0.000 0.244 5 R C -3.427 172.875 176.300 0.003 0.000 1.004 5 R CA -0.966 55.135 56.100 0.003 0.000 1.148 5 R CB -0.056 30.245 30.300 0.002 0.000 1.234 5 R HN 0.505 nan 8.270 nan 0.000 0.567 6 P HA 0.249 nan 4.420 nan 0.000 0.274 6 P C -0.717 176.591 177.300 0.013 0.000 1.237 6 P CA -0.594 62.514 63.100 0.013 0.000 0.793 6 P CB 0.461 32.173 31.700 0.021 0.000 0.977 7 R N 0.800 121.306 120.500 0.011 0.000 2.863 7 R HA 0.229 4.569 4.340 0.000 0.000 0.273 7 R C -0.326 175.994 176.300 0.033 0.000 1.057 7 R CA -0.330 55.773 56.100 0.004 0.000 1.191 7 R CB 0.027 30.319 30.300 -0.012 0.000 1.104 7 R HN 0.175 nan 8.270 nan 0.000 0.519 8 K N 1.259 121.677 120.400 0.030 0.000 2.250 8 K HA 0.291 4.611 4.320 0.000 0.000 0.280 8 K C 0.151 176.878 176.600 0.212 0.000 1.098 8 K CA 0.497 56.842 56.287 0.097 0.000 0.916 8 K CB 0.713 33.264 32.500 0.085 0.000 1.209 8 K HN 0.934 nan 8.250 nan 0.000 0.461 9 G N 1.159 110.109 108.800 0.250 0.000 2.699 9 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 9 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 9 G C -0.724 174.385 174.900 0.348 0.000 1.301 9 G CA -0.535 44.801 45.100 0.394 0.000 0.816 9 G HN 0.490 nan 8.290 nan 0.000 0.595 10 S N -0.613 115.321 115.700 0.390 0.000 2.508 10 S HA 0.574 5.044 4.470 0.000 0.000 0.284 10 S C 1.090 175.918 174.600 0.380 0.000 1.192 10 S CA -0.786 57.620 58.200 0.345 0.000 1.070 10 S CB 1.061 64.515 63.200 0.423 0.000 1.004 10 S HN 0.959 nan 8.310 nan 0.000 0.493 11 L N 4.954 126.302 121.223 0.208 0.000 2.627 11 L HA 0.314 4.654 4.340 0.000 0.000 0.232 11 L C 1.968 178.883 176.870 0.075 0.000 1.150 11 L CA 0.740 55.674 54.840 0.156 0.000 0.917 11 L CB -0.867 41.227 42.059 0.058 0.000 1.104 11 L HN 0.942 nan 8.230 nan 0.000 0.445 12 G N -2.390 106.418 108.800 0.012 0.000 3.042 12 G HA2 -0.032 3.928 3.960 0.000 0.000 0.212 12 G HA3 -0.032 3.928 3.960 0.000 0.000 0.212 12 G C 0.667 175.285 174.900 -0.470 0.000 1.166 12 G CA -0.015 44.928 45.100 -0.263 0.000 0.767 12 G HN 0.293 nan 8.290 nan 0.000 0.546 13 F N 0.939 120.905 119.950 0.027 0.000 2.805 13 F HA 0.434 4.961 4.527 0.000 0.000 0.317 13 F C 1.228 176.998 175.800 -0.050 0.000 1.146 13 F CA -0.979 57.012 58.000 -0.016 0.000 1.265 13 F CB 1.003 39.992 39.000 -0.018 0.000 0.992 13 F HN 0.074 nan 8.300 nan 0.000 0.511 14 G N 0.742 109.599 108.800 0.095 0.000 2.471 14 G HA2 0.612 4.572 3.960 0.000 0.000 0.332 14 G HA3 0.612 4.572 3.960 0.000 0.000 0.332 14 G C -2.377 172.531 174.900 0.012 0.000 1.176 14 G CA -1.302 43.836 45.100 0.063 0.000 0.949 14 G HN -0.079 nan 8.290 nan 0.000 0.488 15 P HA 0.334 nan 4.420 nan 0.000 0.282 15 P C -0.406 176.858 177.300 -0.061 0.000 1.262 15 P CA -0.697 62.413 63.100 0.016 0.000 0.773 15 P CB 1.322 33.035 31.700 0.022 0.000 0.879 16 R N 2.881 123.331 120.500 -0.085 0.000 2.998 16 R HA -0.001 4.339 4.340 0.000 0.000 0.274 16 R C 0.936 177.086 176.300 -0.250 0.000 1.393 16 R CA 0.549 56.453 56.100 -0.326 0.000 0.983 16 R CB -0.697 29.457 30.300 -0.243 0.000 1.111 16 R HN 0.526 nan 8.270 nan 0.000 0.514 17 K N 0.261 120.513 120.400 -0.246 0.000 2.372 17 K HA 0.487 4.807 4.320 0.000 0.000 0.251 17 K C -0.652 175.982 176.600 0.056 0.000 1.055 17 K CA -1.073 55.187 56.287 -0.045 0.000 0.879 17 K CB 1.330 33.827 32.500 -0.005 0.000 1.384 17 K HN 0.047 nan 8.250 nan 0.000 0.465 18 R N 0.801 121.387 120.500 0.144 0.000 2.590 18 R HA 0.092 4.432 4.340 0.000 0.000 0.274 18 R C -0.011 176.383 176.300 0.158 0.000 1.061 18 R CA -0.150 56.103 56.100 0.255 0.000 1.081 18 R CB 1.041 31.491 30.300 0.249 0.000 0.984 18 R HN 0.543 nan 8.270 nan 0.000 0.448 19 S N 0.417 116.180 115.700 0.105 0.000 2.580 19 S HA 0.032 4.502 4.470 0.000 0.000 0.274 19 S C 1.073 175.674 174.600 0.003 0.000 1.329 19 S CA -0.534 57.641 58.200 -0.041 0.000 1.036 19 S CB 1.147 64.209 63.200 -0.232 0.000 0.919 19 S HN 0.594 nan 8.310 nan 0.000 0.515 20 T N 2.707 117.254 114.554 -0.012 0.000 2.951 20 T HA 0.061 4.411 4.350 0.000 0.000 0.268 20 T C 0.247 174.950 174.700 0.005 0.000 1.073 20 T CA 0.777 62.884 62.100 0.011 0.000 1.134 20 T CB 0.047 68.917 68.868 0.004 0.000 0.884 20 T HN 0.449 nan 8.240 nan 0.000 0.479 21 S N 0.382 116.056 115.700 -0.044 0.000 2.557 21 S HA 0.285 4.755 4.470 0.000 0.000 0.291 21 S C 0.511 175.048 174.600 -0.104 0.000 1.116 21 S CA -0.757 57.417 58.200 -0.042 0.000 0.992 21 S CB 2.524 65.697 63.200 -0.045 0.000 1.028 21 S HN 0.361 nan 8.310 nan 0.000 0.484 22 E N 1.858 122.032 120.200 -0.044 0.000 2.516 22 E HA -0.030 4.320 4.350 0.000 0.000 0.199 22 E C -0.259 176.280 176.600 -0.101 0.000 1.069 22 E CA 0.632 56.987 56.400 -0.075 0.000 0.876 22 E CB 0.277 30.035 29.700 0.097 0.000 0.843 22 E HN 0.474 nan 8.360 nan 0.000 0.530 23 T N 2.646 117.145 114.554 -0.091 0.000 2.771 23 T HA 0.327 4.677 4.350 0.000 0.000 0.281 23 T C -2.580 172.022 174.700 -0.164 0.000 0.982 23 T CA -1.630 60.403 62.100 -0.112 0.000 0.978 23 T CB 1.722 70.555 68.868 -0.057 0.000 0.930 23 T HN -0.006 nan 8.240 nan 0.000 0.447 24 P HA 0.299 nan 4.420 nan 0.000 0.271 24 P C -0.618 176.472 177.300 -0.350 0.000 1.218 24 P CA -0.576 62.331 63.100 -0.323 0.000 0.780 24 P CB 0.569 32.008 31.700 -0.435 0.000 0.901 25 R N 2.736 123.036 120.500 -0.333 0.000 2.476 25 R HA 0.406 4.746 4.340 0.000 0.000 0.305 25 R C -0.523 175.606 176.300 -0.286 0.000 0.965 25 R CA -0.642 55.312 56.100 -0.244 0.000 0.867 25 R CB 0.406 30.649 30.300 -0.094 0.000 1.176 25 R HN 0.444 nan 8.270 nan 0.000 0.447 26 F N 2.011 121.844 119.950 -0.194 0.000 2.471 26 F HA 0.086 4.613 4.527 0.000 0.000 0.353 26 F C 1.925 177.475 175.800 -0.417 0.000 1.113 26 F CA 0.080 57.834 58.000 -0.410 0.000 1.262 26 F CB 0.907 39.404 39.000 -0.839 0.000 1.146 26 F HN 0.585 nan 8.300 nan 0.000 0.578 27 N N -0.400 118.203 118.700 -0.161 0.000 2.454 27 N HA 0.064 4.804 4.740 0.000 0.000 0.177 27 N C -0.037 175.316 175.510 -0.262 0.000 1.049 27 N CA -0.064 52.887 53.050 -0.165 0.000 0.887 27 N CB 0.300 38.730 38.487 -0.095 0.000 1.095 27 N HN 0.308 nan 8.380 nan 0.000 0.446 28 S N -0.549 114.930 115.700 -0.369 0.000 2.607 28 S HA 0.492 4.962 4.470 0.000 0.000 0.303 28 S C -1.562 172.675 174.600 -0.605 0.000 1.086 28 S CA -0.731 57.269 58.200 -0.332 0.000 0.995 28 S CB 1.365 64.468 63.200 -0.161 0.000 1.084 28 S HN 0.290 nan 8.310 nan 0.000 0.507 29 W N 0.629 121.899 121.300 -0.049 0.000 2.962 29 W HA 0.473 5.133 4.660 0.000 0.000 0.341 29 W C -2.676 173.804 176.519 -0.066 0.000 1.155 29 W CA -2.136 55.161 57.345 -0.080 0.000 1.165 29 W CB 0.670 30.095 29.460 -0.058 0.000 1.435 29 W HN 0.404 nan 8.180 nan 0.000 0.546 30 P HA 0.118 nan 4.420 nan 0.000 0.275 30 P C -0.175 177.180 177.300 0.092 0.000 1.227 30 P CA -0.214 62.960 63.100 0.124 0.000 0.781 30 P CB 0.869 32.631 31.700 0.102 0.000 0.906 31 S N 0.814 116.547 115.700 0.056 0.000 2.589 31 S HA 0.099 4.569 4.470 0.000 0.000 0.265 31 S C -0.336 174.272 174.600 0.013 0.000 1.342 31 S CA -0.528 57.692 58.200 0.034 0.000 1.005 31 S CB -0.081 63.133 63.200 0.024 0.000 0.909 31 S HN 0.312 nan 8.310 nan 0.000 0.555 32 D N 1.601 122.002 120.400 0.001 0.000 2.508 32 D HA 0.266 4.906 4.640 0.000 0.000 0.224 32 D C 0.195 176.486 176.300 -0.015 0.000 1.171 32 D CA -0.147 53.844 54.000 -0.014 0.000 1.006 32 D CB 0.334 41.122 40.800 -0.020 0.000 1.073 32 D HN 0.480 nan 8.370 nan 0.000 0.513 33 D N 1.132 121.522 120.400 -0.016 0.000 2.589 33 D HA 0.057 4.697 4.640 0.000 0.000 0.262 33 D C 1.573 177.857 176.300 -0.027 0.000 1.410 33 D CA 0.147 54.137 54.000 -0.016 0.000 1.044 33 D CB 0.110 40.904 40.800 -0.010 0.000 1.016 33 D HN 0.382 nan 8.370 nan 0.000 0.349 34 G N 0.371 109.151 108.800 -0.034 0.000 2.479 34 G HA2 0.046 4.006 3.960 0.000 0.000 0.275 34 G HA3 0.046 4.006 3.960 0.000 0.000 0.275 34 G C 0.085 174.948 174.900 -0.062 0.000 1.421 34 G CA -0.236 44.837 45.100 -0.046 0.000 1.059 34 G HN 0.240 nan 8.290 nan 0.000 0.535 35 Q N 0.072 119.824 119.800 -0.081 0.000 2.540 35 Q HA 0.142 4.482 4.340 0.000 0.000 0.256 35 Q C -2.185 173.732 176.000 -0.138 0.000 1.084 35 Q CA -0.974 54.761 55.803 -0.114 0.000 0.956 35 Q CB -0.179 28.476 28.738 -0.139 0.000 1.303 35 Q HN 0.202 nan 8.270 nan 0.000 0.509 36 P HA 0.063 nan 4.420 nan 0.000 0.265 36 P C -0.653 176.541 177.300 -0.177 0.000 1.193 36 P CA 0.496 63.496 63.100 -0.167 0.000 0.765 36 P CB 0.512 32.078 31.700 -0.223 0.000 0.823 37 G N 0.817 109.640 108.800 0.039 0.000 2.547 37 G HA2 0.388 4.348 3.960 0.000 0.000 0.291 37 G HA3 0.388 4.348 3.960 0.000 0.000 0.291 37 G C -1.489 173.419 174.900 0.013 0.000 1.471 37 G CA -0.534 44.624 45.100 0.097 0.000 0.798 37 G HN 0.318 nan 8.290 nan 0.000 0.504 38 V N 0.497 120.405 119.914 -0.011 0.000 2.583 38 V HA 0.260 4.380 4.120 0.000 0.000 0.287 38 V C 0.540 176.588 176.094 -0.077 0.000 1.051 38 V CA 0.087 62.347 62.300 -0.066 0.000 1.010 38 V CB 1.425 33.235 31.823 -0.022 0.000 0.988 38 V HN 0.743 nan 8.190 nan 0.000 0.478 39 Q N 3.131 122.872 119.800 -0.099 0.000 2.465 39 Q HA 0.540 4.880 4.340 0.000 0.000 0.361 39 Q C 0.397 176.504 176.000 0.178 0.000 0.957 39 Q CA -0.076 55.709 55.803 -0.030 0.000 1.065 39 Q CB 1.140 29.845 28.738 -0.054 0.000 1.274 39 Q HN 0.969 nan 8.270 nan 0.000 0.421 40 G N -0.122 108.832 108.800 0.256 0.000 2.384 40 G HA2 0.329 4.289 3.960 0.000 0.000 0.300 40 G HA3 0.329 4.289 3.960 0.000 0.000 0.300 40 G C -2.053 173.255 174.900 0.680 0.000 1.582 40 G CA -0.603 44.825 45.100 0.547 0.000 0.875 40 G HN 0.091 nan 8.290 nan 0.000 0.628 41 F N 0.295 120.592 119.950 0.577 0.000 3.117 41 F HA 0.951 5.478 4.527 0.000 0.000 0.345 41 F C 0.098 176.162 175.800 0.439 0.000 1.278 41 F CA 0.166 58.430 58.000 0.440 0.000 1.035 41 F CB 1.588 40.834 39.000 0.410 0.000 1.531 41 F HN 1.419 nan 8.300 nan 0.000 0.515 42 A N -0.247 122.630 122.820 0.094 0.000 2.540 42 A HA 0.770 5.090 4.320 0.000 0.000 0.291 42 A C -1.035 176.561 177.584 0.019 0.000 1.083 42 A CA -0.079 51.979 52.037 0.034 0.000 0.650 42 A CB 0.967 19.853 19.000 -0.191 0.000 1.292 42 A HN 1.812 nan 8.150 nan 0.000 0.435 43 G N -1.720 107.015 108.800 -0.107 0.000 2.328 43 G HA2 0.571 4.531 3.960 0.000 0.000 0.295 43 G HA3 0.571 4.531 3.960 0.000 0.000 0.295 43 G C -2.221 172.491 174.900 -0.313 0.000 1.413 43 G CA -0.577 44.499 45.100 -0.039 0.000 0.817 43 G HN 0.986 nan 8.290 nan 0.000 0.546 44 Y N 0.546 120.905 120.300 0.099 0.000 2.352 44 Y HA 0.564 5.114 4.550 0.000 0.000 0.339 44 Y C 0.814 176.728 175.900 0.025 0.000 0.992 44 Y CA -0.793 57.354 58.100 0.077 0.000 1.100 44 Y CB 2.015 40.556 38.460 0.136 0.000 1.192 44 Y HN 0.548 nan 8.280 nan 0.000 0.458 45 K N 1.845 122.278 120.400 0.054 0.000 2.447 45 K HA 0.320 4.640 4.320 0.000 0.000 0.281 45 K C 0.283 176.641 176.600 -0.403 0.000 1.031 45 K CA 0.547 56.759 56.287 -0.125 0.000 1.019 45 K CB 0.562 32.990 32.500 -0.119 0.000 0.918 45 K HN 0.937 nan 8.250 nan 0.000 0.476 46 A N 3.771 126.152 122.820 -0.731 0.000 1.969 46 A HA 0.420 4.740 4.320 0.000 0.000 0.205 46 A C 0.752 177.528 177.584 -1.345 0.000 1.364 46 A CA 0.993 52.069 52.037 -1.601 0.000 0.756 46 A CB 0.111 18.358 19.000 -1.255 0.000 0.988 46 A HN 0.887 nan 8.150 nan 0.000 0.490 47 G N -1.819 106.320 108.800 -1.101 0.000 2.317 47 G HA2 0.435 4.395 3.960 0.000 0.000 0.293 47 G HA3 0.435 4.395 3.960 0.000 0.000 0.293 47 G C -1.249 173.329 174.900 -0.537 0.000 1.287 47 G CA -0.636 43.933 45.100 -0.886 0.000 0.850 47 G HN 0.125 nan 8.290 nan 0.000 0.515 48 M N 1.106 120.571 119.600 -0.226 0.000 2.436 48 M HA 0.696 5.176 4.480 0.000 0.000 0.331 48 M C -0.210 176.159 176.300 0.115 0.000 1.135 48 M CA -0.508 54.764 55.300 -0.045 0.000 0.987 48 M CB 1.935 34.518 32.600 -0.028 0.000 1.687 48 M HN 1.004 nan 8.290 nan 0.000 0.445 49 T N -1.509 113.110 114.554 0.108 0.000 2.775 49 T HA 0.460 4.810 4.350 0.000 0.000 0.320 49 T C -1.150 173.655 174.700 0.175 0.000 1.597 49 T CA -1.118 61.087 62.100 0.174 0.000 1.022 49 T CB 1.425 70.370 68.868 0.128 0.000 1.485 49 T HN 0.749 nan 8.240 nan 0.000 0.494 50 H N -0.543 118.504 119.070 -0.038 0.000 2.533 50 H HA 0.859 5.415 4.556 0.000 0.000 0.343 50 H C -1.200 174.066 175.328 -0.103 0.000 1.160 50 H CA -1.594 54.425 56.048 -0.049 0.000 1.218 50 H CB 1.400 31.146 29.762 -0.026 0.000 1.566 50 H HN 0.627 nan 8.280 nan 0.000 0.522 51 V N 2.968 122.860 119.914 -0.036 0.000 2.588 51 V HA 0.313 4.433 4.120 0.000 0.000 0.304 51 V C -0.675 175.396 176.094 -0.039 0.000 1.042 51 V CA -0.752 61.473 62.300 -0.124 0.000 0.877 51 V CB 1.697 33.485 31.823 -0.059 0.000 0.996 51 V HN 0.672 nan 8.190 nan 0.000 0.425 52 V N 7.862 127.752 119.914 -0.040 0.000 2.546 52 V HA 0.488 4.608 4.120 0.000 0.000 0.284 52 V C -0.051 176.073 176.094 0.050 0.000 1.050 52 V CA -0.075 62.258 62.300 0.054 0.000 0.981 52 V CB 1.332 33.230 31.823 0.125 0.000 0.990 52 V HN 0.716 nan 8.190 nan 0.000 0.474 53 L N 4.120 125.373 121.223 0.051 0.000 2.277 53 L HA 0.626 4.966 4.340 0.000 0.000 0.254 53 L C -0.492 176.401 176.870 0.039 0.000 1.044 53 L CA -0.480 54.385 54.840 0.041 0.000 0.842 53 L CB 2.305 44.384 42.059 0.033 0.000 1.422 53 L HN 0.345 nan 8.230 nan 0.000 0.422 54 V N 1.523 121.456 119.914 0.031 0.000 2.383 54 V HA 0.302 4.422 4.120 0.000 0.000 0.275 54 V C 0.174 176.284 176.094 0.026 0.000 1.036 54 V CA -0.900 61.417 62.300 0.028 0.000 0.889 54 V CB 1.109 32.946 31.823 0.022 0.000 0.985 54 V HN 0.673 nan 8.190 nan 0.000 0.459 55 N N 3.666 122.382 118.700 0.027 0.000 2.386 55 N HA -0.075 4.665 4.740 0.000 0.000 0.273 55 N C 0.623 176.148 175.510 0.025 0.000 1.331 55 N CA 0.575 53.642 53.050 0.028 0.000 0.891 55 N CB 0.860 39.363 38.487 0.027 0.000 1.139 55 N HN 0.749 nan 8.380 nan 0.000 0.487 56 D N 2.137 122.553 120.400 0.026 0.000 2.106 56 D HA -0.087 4.553 4.640 0.000 0.000 0.203 56 D C -0.015 176.301 176.300 0.028 0.000 0.977 56 D CA 0.667 54.681 54.000 0.023 0.000 0.844 56 D CB -0.003 40.808 40.800 0.019 0.000 1.002 56 D HN 0.685 nan 8.370 nan 0.000 0.461 57 E N 1.559 121.781 120.200 0.037 0.000 3.250 57 E HA -0.120 4.230 4.350 0.000 0.000 0.244 57 E C -1.611 175.008 176.600 0.031 0.000 0.931 57 E CA -0.671 55.754 56.400 0.041 0.000 0.954 57 E CB 0.791 30.519 29.700 0.046 0.000 0.894 57 E HN 0.183 nan 8.360 nan 0.000 0.560 58 P HA -0.131 nan 4.420 nan 0.000 0.228 58 P C 0.160 177.473 177.300 0.021 0.000 1.151 58 P CA 0.860 63.973 63.100 0.022 0.000 0.770 58 P CB 0.353 32.066 31.700 0.021 0.000 0.786 59 N N -0.603 118.111 118.700 0.023 0.000 2.214 59 N HA 0.033 4.773 4.740 0.000 0.000 0.214 59 N C 0.110 175.632 175.510 0.020 0.000 1.132 59 N CA 0.190 53.252 53.050 0.020 0.000 0.856 59 N CB 0.287 38.786 38.487 0.020 0.000 1.020 59 N HN 0.043 nan 8.380 nan 0.000 0.509 60 S N 1.070 116.783 115.700 0.022 0.000 2.475 60 S HA 0.351 4.821 4.470 0.000 0.000 0.281 60 S C -1.617 172.994 174.600 0.018 0.000 1.198 60 S CA -1.417 56.796 58.200 0.022 0.000 1.063 60 S CB 1.517 64.732 63.200 0.025 0.000 0.972 60 S HN -0.079 nan 8.310 nan 0.000 0.486 61 P HA 0.010 nan 4.420 nan 0.000 0.218 61 P C 0.958 178.267 177.300 0.015 0.000 1.149 61 P CA 0.907 64.015 63.100 0.014 0.000 0.817 61 P CB 0.125 31.833 31.700 0.013 0.000 0.785 62 R N 0.082 120.592 120.500 0.017 0.000 2.339 62 R HA -0.032 4.308 4.340 0.000 0.000 0.199 62 R C 0.741 177.053 176.300 0.019 0.000 1.018 62 R CA -0.017 56.094 56.100 0.018 0.000 1.036 62 R CB -0.633 29.679 30.300 0.020 0.000 0.899 62 R HN 0.390 nan 8.270 nan 0.000 0.473 63 E N 0.538 120.750 120.200 0.019 0.000 3.056 63 E HA -0.208 4.142 4.350 0.000 0.000 0.264 63 E C 0.706 177.316 176.600 0.017 0.000 0.899 63 E CA 0.937 57.349 56.400 0.019 0.000 0.966 63 E CB 0.042 29.753 29.700 0.018 0.000 0.913 63 E HN 0.411 nan 8.360 nan 0.000 0.522 64 G N 3.485 112.296 108.800 0.018 0.000 2.175 64 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 64 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 64 G C 0.282 175.193 174.900 0.019 0.000 0.982 64 G CA 0.333 45.443 45.100 0.017 0.000 0.641 64 G HN 0.500 nan 8.290 nan 0.000 0.527 65 M N 0.494 120.106 119.600 0.021 0.000 2.369 65 M HA 0.426 4.906 4.480 0.000 0.000 0.291 65 M C 0.601 176.918 176.300 0.028 0.000 1.178 65 M CA -0.713 54.601 55.300 0.023 0.000 0.996 65 M CB 0.519 33.132 32.600 0.022 0.000 1.472 65 M HN 0.031 nan 8.290 nan 0.000 0.496 66 E N 1.806 122.024 120.200 0.031 0.000 2.418 66 E HA 0.089 4.439 4.350 0.000 0.000 0.261 66 E C -0.842 175.784 176.600 0.043 0.000 1.070 66 E CA 0.458 56.882 56.400 0.040 0.000 0.931 66 E CB 0.726 30.451 29.700 0.042 0.000 0.954 66 E HN 0.471 nan 8.360 nan 0.000 0.439 67 E N 0.604 120.836 120.200 0.053 0.000 2.677 67 E HA 0.088 4.438 4.350 0.000 0.000 0.330 67 E C -1.638 175.002 176.600 0.066 0.000 0.933 67 E CA -0.192 56.241 56.400 0.054 0.000 0.797 67 E CB 0.870 30.596 29.700 0.044 0.000 1.326 67 E HN 0.275 nan 8.360 nan 0.000 0.404 68 T N 2.527 117.130 114.554 0.081 0.000 2.761 68 T HA 0.357 4.707 4.350 0.000 0.000 0.296 68 T C -0.157 174.596 174.700 0.088 0.000 0.934 68 T CA -0.364 61.802 62.100 0.111 0.000 1.091 68 T CB 0.928 69.893 68.868 0.162 0.000 0.896 68 T HN 0.155 nan 8.240 nan 0.000 0.515 69 V N 6.439 126.407 119.914 0.089 0.000 2.555 69 V HA 0.403 4.523 4.120 0.000 0.000 0.302 69 V C -2.342 173.800 176.094 0.081 0.000 1.038 69 V CA -2.426 59.915 62.300 0.068 0.000 0.887 69 V CB 1.970 33.824 31.823 0.052 0.000 0.991 69 V HN 0.651 nan 8.190 nan 0.000 0.434 70 P HA 0.362 nan 4.420 nan 0.000 0.280 70 P C -1.158 176.166 177.300 0.039 0.000 1.244 70 P CA -0.115 63.014 63.100 0.049 0.000 0.784 70 P CB 0.992 32.700 31.700 0.015 0.000 0.913 71 V N 3.643 123.579 119.914 0.038 0.000 2.623 71 V HA 0.257 4.377 4.120 0.000 0.000 0.304 71 V C -0.146 175.941 176.094 -0.012 0.000 1.054 71 V CA -0.380 61.930 62.300 0.018 0.000 0.882 71 V CB 2.303 34.138 31.823 0.020 0.000 1.002 71 V HN 0.416 nan 8.190 nan 0.000 0.424 72 T N 4.780 119.317 114.554 -0.029 0.000 2.723 72 T HA 0.364 4.714 4.350 0.000 0.000 0.297 72 T C 0.081 174.725 174.700 -0.094 0.000 0.925 72 T CA -0.154 61.895 62.100 -0.085 0.000 1.030 72 T CB 0.888 69.710 68.868 -0.078 0.000 0.905 72 T HN 0.383 nan 8.240 nan 0.000 0.502 73 V N 5.869 125.667 119.914 -0.193 0.000 2.715 73 V HA 0.373 4.493 4.120 0.000 0.000 0.299 73 V C 0.320 176.299 176.094 -0.191 0.000 1.054 73 V CA -0.147 62.038 62.300 -0.192 0.000 1.077 73 V CB 0.334 31.964 31.823 -0.321 0.000 0.972 73 V HN 0.749 nan 8.190 nan 0.000 0.484 74 I N 3.135 123.688 120.570 -0.027 0.000 2.644 74 I HA 0.349 4.519 4.170 0.000 0.000 0.291 74 I C -0.357 175.859 176.117 0.166 0.000 1.180 74 I CA -0.548 60.780 61.300 0.047 0.000 1.040 74 I CB 2.362 40.465 38.000 0.173 0.000 1.255 74 I HN 0.559 nan 8.210 nan 0.000 0.422 75 E N 4.193 124.509 120.200 0.193 0.000 2.152 75 E HA 0.225 4.575 4.350 0.000 0.000 0.285 75 E C -0.150 176.627 176.600 0.294 0.000 1.043 75 E CA -0.156 56.410 56.400 0.276 0.000 0.839 75 E CB 1.189 31.076 29.700 0.312 0.000 1.069 75 E HN 0.622 nan 8.360 nan 0.000 0.399 76 T N 0.350 115.069 114.554 0.274 0.000 3.350 76 T HA 0.319 4.669 4.350 0.000 0.000 0.246 76 T C -2.562 172.327 174.700 0.314 0.000 1.284 76 T CA -2.167 60.115 62.100 0.304 0.000 1.329 76 T CB 0.174 69.238 68.868 0.327 0.000 1.033 76 T HN 0.066 nan 8.240 nan 0.000 0.632 77 P HA 0.228 nan 4.420 nan 0.000 0.269 77 P C -2.451 174.955 177.300 0.175 0.000 1.209 77 P CA -0.924 62.281 63.100 0.176 0.000 0.776 77 P CB -0.281 31.501 31.700 0.138 0.000 0.876 78 P HA -0.053 nan 4.420 nan 0.000 0.261 78 P C -0.199 177.091 177.300 -0.016 0.000 1.165 78 P CA 1.152 64.356 63.100 0.174 0.000 0.759 78 P CB 0.119 31.875 31.700 0.094 0.000 0.772 79 M N 3.186 122.670 119.600 -0.193 0.000 2.527 79 M HA 0.447 4.927 4.480 0.000 0.000 0.283 79 M C 0.611 176.870 176.300 -0.068 0.000 1.188 79 M CA -0.358 54.747 55.300 -0.324 0.000 0.941 79 M CB 1.174 33.438 32.600 -0.561 0.000 1.498 79 M HN 0.140 nan 8.290 nan 0.000 0.510 80 R N 0.119 120.561 120.500 -0.097 0.000 2.514 80 R HA 0.531 4.872 4.340 0.000 0.000 0.296 80 R C -1.338 174.966 176.300 0.007 0.000 1.012 80 R CA -0.577 55.523 56.100 -0.001 0.000 0.897 80 R CB 1.884 32.101 30.300 -0.138 0.000 1.184 80 R HN 0.804 nan 8.270 nan 0.000 0.440 81 A N 2.865 125.683 122.820 -0.003 0.000 2.396 81 A HA 0.265 4.585 4.320 0.000 0.000 0.279 81 A C 0.900 178.471 177.584 -0.023 0.000 1.165 81 A CA -0.380 51.602 52.037 -0.091 0.000 0.824 81 A CB 0.326 19.175 19.000 -0.252 0.000 1.100 81 A HN 0.577 nan 8.150 nan 0.000 0.516 82 V N 0.981 120.895 119.914 0.001 0.000 3.621 82 V HA 0.509 4.629 4.120 0.000 0.000 0.285 82 V C 0.845 176.815 176.094 -0.207 0.000 1.346 82 V CA 0.939 63.288 62.300 0.081 0.000 1.104 82 V CB -1.519 30.507 31.823 0.338 0.000 0.913 82 V HN 1.291 nan 8.190 nan 0.000 0.432 83 A N 0.181 122.763 122.820 -0.397 0.000 2.567 83 A HA 0.648 4.968 4.320 0.000 0.000 0.291 83 A C -2.034 175.316 177.584 -0.391 0.000 1.048 83 A CA -0.343 51.343 52.037 -0.585 0.000 0.661 83 A CB 1.403 19.493 19.000 -1.516 0.000 1.288 83 A HN 0.027 nan 8.150 nan 0.000 0.424 84 L N 1.533 122.575 121.223 -0.302 0.000 2.305 84 L HA 0.697 5.037 4.340 0.000 0.000 0.284 84 L C -0.038 176.718 176.870 -0.189 0.000 1.013 84 L CA -0.365 54.355 54.840 -0.200 0.000 0.819 84 L CB 1.149 43.132 42.059 -0.127 0.000 1.227 84 L HN 0.976 nan 8.230 nan 0.000 0.417 85 R N 4.569 124.960 120.500 -0.181 0.000 2.460 85 R HA 0.801 5.141 4.340 0.000 0.000 0.303 85 R C -1.368 174.827 176.300 -0.175 0.000 0.968 85 R CA -0.411 55.569 56.100 -0.201 0.000 0.889 85 R CB 1.720 31.879 30.300 -0.234 0.000 1.123 85 R HN 0.740 nan 8.270 nan 0.000 0.455 86 A N 4.280 126.976 122.820 -0.207 0.000 2.343 86 A HA 0.503 4.823 4.320 0.000 0.000 0.308 86 A C -1.713 175.769 177.584 -0.170 0.000 1.092 86 A CA -0.633 51.336 52.037 -0.113 0.000 0.751 86 A CB 0.764 19.734 19.000 -0.050 0.000 1.203 86 A HN 0.711 nan 8.150 nan 0.000 0.452 87 Y N 0.829 121.125 120.300 -0.008 0.000 2.419 87 Y HA 0.499 5.049 4.550 0.000 0.000 0.328 87 Y C 0.829 176.734 175.900 0.008 0.000 1.162 87 Y CA -0.356 57.750 58.100 0.010 0.000 1.174 87 Y CB 1.463 39.933 38.460 0.017 0.000 1.228 87 Y HN 0.829 nan 8.280 nan 0.000 0.473 88 E N -0.318 119.993 120.200 0.184 0.000 2.299 88 E HA 0.453 4.803 4.350 0.000 0.000 0.260 88 E C -1.653 175.012 176.600 0.108 0.000 0.944 88 E CA -1.142 55.325 56.400 0.112 0.000 0.815 88 E CB 1.436 31.185 29.700 0.083 0.000 1.252 88 E HN 0.323 nan 8.360 nan 0.000 0.418 89 D N 1.688 122.131 120.400 0.071 0.000 2.373 89 D HA 0.220 4.860 4.640 0.000 0.000 0.227 89 D C -0.600 175.726 176.300 0.042 0.000 1.091 89 D CA -0.120 53.911 54.000 0.052 0.000 0.840 89 D CB 1.517 42.335 40.800 0.031 0.000 1.060 89 D HN 0.556 nan 8.370 nan 0.000 0.502 90 T N -1.102 113.480 114.554 0.046 0.000 2.930 90 T HA 0.529 4.879 4.350 0.000 0.000 0.290 90 T C -2.331 172.336 174.700 -0.055 0.000 1.052 90 T CA -2.152 59.965 62.100 0.029 0.000 1.017 90 T CB 2.247 71.188 68.868 0.122 0.000 1.137 90 T HN -0.161 nan 8.240 nan 0.000 0.511 91 P HA 0.201 nan 4.420 nan 0.000 0.252 91 P C -0.650 176.299 177.300 -0.584 0.000 1.265 91 P CA 0.450 63.316 63.100 -0.390 0.000 0.775 91 P CB -0.450 30.949 31.700 -0.501 0.000 1.128 92 Y N -1.343 118.972 120.300 0.025 0.000 2.698 92 Y HA 0.431 4.981 4.550 0.000 0.000 0.261 92 Y C 1.530 177.447 175.900 0.028 0.000 1.104 92 Y CA -0.305 57.810 58.100 0.025 0.000 1.145 92 Y CB 0.486 38.963 38.460 0.028 0.000 1.191 92 Y HN 0.006 nan 8.280 nan 0.000 0.564 93 G N 0.826 109.681 108.800 0.090 0.000 2.484 93 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 93 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 93 G C -0.768 174.176 174.900 0.073 0.000 1.250 93 G CA -0.847 44.294 45.100 0.070 0.000 0.926 93 G HN 0.165 nan 8.290 nan 0.000 0.581 94 Q N 0.529 120.370 119.800 0.068 0.000 2.333 94 Q HA 0.635 4.975 4.340 0.000 0.000 0.267 94 Q C -0.089 176.026 176.000 0.191 0.000 1.012 94 Q CA -0.592 55.266 55.803 0.093 0.000 0.824 94 Q CB 2.001 30.731 28.738 -0.013 0.000 1.290 94 Q HN 0.552 nan 8.270 nan 0.000 0.449 95 R N 2.161 122.822 120.500 0.269 0.000 2.750 95 R HA 0.531 4.871 4.340 0.000 0.000 0.281 95 R C -2.684 173.784 176.300 0.279 0.000 0.972 95 R CA -2.267 54.005 56.100 0.286 0.000 0.912 95 R CB 1.407 31.806 30.300 0.166 0.000 1.187 95 R HN 0.337 nan 8.270 nan 0.000 0.464 96 P HA 0.039 nan 4.420 nan 0.000 0.269 96 P C -0.020 177.220 177.300 -0.101 0.000 1.209 96 P CA -0.023 62.908 63.100 -0.282 0.000 0.776 96 P CB 0.829 32.361 31.700 -0.280 0.000 0.876 97 L N 1.048 122.197 121.223 -0.125 0.000 2.356 97 L HA 0.199 4.539 4.340 0.000 0.000 0.193 97 L C 0.403 177.259 176.870 -0.022 0.000 1.087 97 L CA 1.232 56.052 54.840 -0.035 0.000 0.817 97 L CB 0.267 42.318 42.059 -0.014 0.000 1.035 97 L HN 0.502 nan 8.230 nan 0.000 0.482 98 T N -2.545 111.983 114.554 -0.042 0.000 2.693 98 T HA 0.374 4.724 4.350 0.000 0.000 0.304 98 T C -1.369 173.334 174.700 0.005 0.000 1.471 98 T CA -0.856 61.254 62.100 0.016 0.000 0.993 98 T CB 2.343 71.247 68.868 0.060 0.000 1.554 98 T HN -0.037 nan 8.240 nan 0.000 0.496 99 E N -0.079 120.186 120.200 0.107 0.000 2.314 99 E HA 0.631 4.981 4.350 0.000 0.000 0.272 99 E C -1.591 175.174 176.600 0.275 0.000 0.884 99 E CA -0.933 55.517 56.400 0.083 0.000 0.753 99 E CB 2.847 32.613 29.700 0.110 0.000 1.213 99 E HN 0.374 nan 8.360 nan 0.000 0.432 100 V N 2.844 122.841 119.914 0.138 0.000 2.378 100 V HA 0.375 4.495 4.120 0.000 0.000 0.288 100 V C -0.921 175.295 176.094 0.203 0.000 1.016 100 V CA -0.713 61.784 62.300 0.327 0.000 0.840 100 V CB 0.309 32.206 31.823 0.124 0.000 0.994 100 V HN 0.616 nan 8.190 nan 0.000 0.431 101 W N 2.528 124.018 121.300 0.316 0.000 2.615 101 W HA 0.736 5.396 4.660 0.000 0.000 0.423 101 W C 1.000 177.623 176.519 0.172 0.000 1.666 101 W CA -0.217 57.245 57.345 0.195 0.000 1.717 101 W CB 0.691 30.231 29.460 0.135 0.000 1.696 101 W HN 0.607 nan 8.180 nan 0.000 0.701 102 T N -2.962 111.841 114.554 0.414 0.000 2.780 102 T HA 0.464 4.814 4.350 0.000 0.000 0.263 102 T C -0.407 174.213 174.700 -0.133 0.000 0.993 102 T CA -0.107 62.047 62.100 0.091 0.000 1.010 102 T CB 1.106 69.957 68.868 -0.028 0.000 1.642 102 T HN 0.343 nan 8.240 nan 0.000 0.587 103 D N -0.885 119.258 120.400 -0.429 0.000 2.318 103 D HA 0.147 4.787 4.640 0.000 0.000 0.294 103 D C -0.272 175.501 176.300 -0.879 0.000 1.091 103 D CA -0.308 53.344 54.000 -0.580 0.000 0.883 103 D CB 0.518 41.205 40.800 -0.188 0.000 1.545 103 D HN 0.594 nan 8.370 nan 0.000 0.513 104 E N 1.109 120.974 120.200 -0.558 0.000 1.944 104 E HA 0.230 4.580 4.350 0.000 0.000 0.272 104 E C -0.836 175.583 176.600 -0.302 0.000 1.195 104 E CA 0.020 56.233 56.400 -0.312 0.000 0.926 104 E CB 0.256 29.887 29.700 -0.114 0.000 1.051 104 E HN 0.175 nan 8.360 nan 0.000 0.404 105 F N 1.154 121.180 119.950 0.126 0.000 2.450 105 F HA 0.172 4.699 4.527 0.000 0.000 0.332 105 F C 1.014 176.912 175.800 0.163 0.000 1.093 105 F CA -1.152 56.942 58.000 0.156 0.000 1.003 105 F CB 0.991 40.052 39.000 0.101 0.000 1.151 105 F HN 0.432 nan 8.300 nan 0.000 0.474 106 H N 1.664 120.933 119.070 0.332 0.000 2.928 106 H HA -0.034 4.522 4.556 0.000 0.000 0.338 106 H C 1.183 176.606 175.328 0.159 0.000 1.047 106 H CA 0.520 56.705 56.048 0.228 0.000 1.435 106 H CB 1.361 31.294 29.762 0.285 0.000 1.428 106 H HN 0.871 nan 8.280 nan 0.000 0.590 107 S N 2.890 118.330 115.700 -0.434 0.000 2.461 107 S HA -0.205 4.265 4.470 0.000 0.000 0.249 107 S C 0.756 175.174 174.600 -0.304 0.000 1.012 107 S CA 1.728 59.731 58.200 -0.328 0.000 0.982 107 S CB -0.045 62.984 63.200 -0.284 0.000 0.764 107 S HN 0.803 nan 8.310 nan 0.000 0.506 108 E N -0.482 119.463 120.200 -0.425 0.000 3.105 108 E HA 0.314 4.664 4.350 0.000 0.000 0.198 108 E C 0.344 176.984 176.600 0.068 0.000 0.976 108 E CA -0.199 56.150 56.400 -0.085 0.000 1.219 108 E CB 0.602 30.300 29.700 -0.004 0.000 1.081 108 E HN 0.282 nan 8.360 nan 0.000 0.464 109 L N 1.484 122.736 121.223 0.048 0.000 2.554 109 L HA -0.002 4.338 4.340 0.000 0.000 0.226 109 L C 1.409 178.227 176.870 -0.087 0.000 1.137 109 L CA 1.341 56.156 54.840 -0.040 0.000 0.863 109 L CB 0.112 42.134 42.059 -0.062 0.000 0.985 109 L HN 0.142 nan 8.230 nan 0.000 0.451 110 D N -1.565 118.791 120.400 -0.073 0.000 2.347 110 D HA -0.145 4.495 4.640 0.000 0.000 0.213 110 D C 1.671 177.936 176.300 -0.058 0.000 0.985 110 D CA 0.190 54.137 54.000 -0.089 0.000 0.879 110 D CB -0.175 40.574 40.800 -0.086 0.000 0.919 110 D HN 0.370 nan 8.370 nan 0.000 0.526 111 R N 0.158 120.638 120.500 -0.033 0.000 2.235 111 R HA 0.034 4.374 4.340 0.000 0.000 0.213 111 R C 1.172 177.463 176.300 -0.015 0.000 1.059 111 R CA 1.032 57.122 56.100 -0.017 0.000 0.997 111 R CB 0.171 30.473 30.300 0.004 0.000 0.884 111 R HN 0.192 nan 8.270 nan 0.000 0.462 112 T N -0.530 114.009 114.554 -0.025 0.000 3.075 112 T HA 0.235 4.585 4.350 0.000 0.000 0.251 112 T C 0.569 175.250 174.700 -0.032 0.000 0.979 112 T CA -0.057 62.033 62.100 -0.017 0.000 1.033 112 T CB 0.469 69.335 68.868 -0.004 0.000 1.104 112 T HN -0.074 nan 8.240 nan 0.000 0.473 113 L N 1.646 122.832 121.223 -0.062 0.000 2.358 113 L HA 0.463 4.803 4.340 0.000 0.000 0.268 113 L C -0.600 176.190 176.870 -0.133 0.000 1.032 113 L CA -0.807 53.980 54.840 -0.090 0.000 0.805 113 L CB 1.123 43.119 42.059 -0.106 0.000 1.253 113 L HN 0.036 nan 8.230 nan 0.000 0.452 114 D N 1.594 121.899 120.400 -0.158 0.000 2.557 114 D HA 0.169 4.809 4.640 0.000 0.000 0.236 114 D C -0.397 175.730 176.300 -0.288 0.000 1.154 114 D CA -0.181 53.712 54.000 -0.178 0.000 0.985 114 D CB 0.732 41.448 40.800 -0.140 0.000 1.010 114 D HN 0.028 nan 8.370 nan 0.000 0.516 115 V N 2.691 122.393 119.914 -0.354 0.000 2.678 115 V HA -0.075 4.045 4.120 0.000 0.000 0.304 115 V C -1.606 174.158 176.094 -0.550 0.000 1.086 115 V CA -0.774 61.167 62.300 -0.598 0.000 1.246 115 V CB -0.587 30.850 31.823 -0.643 0.000 0.861 115 V HN 0.276 nan 8.190 nan 0.000 0.491 116 P HA 0.090 nan 4.420 nan 0.000 0.266 116 P C 0.547 177.747 177.300 -0.167 0.000 1.193 116 P CA 0.167 63.009 63.100 -0.431 0.000 0.770 116 P CB 0.659 32.033 31.700 -0.543 0.000 0.836 117 E N 0.198 120.346 120.200 -0.088 0.000 2.367 117 E HA 0.070 4.420 4.350 0.000 0.000 0.204 117 E C -0.404 176.217 176.600 0.034 0.000 0.840 117 E CA 0.300 56.697 56.400 -0.005 0.000 1.051 117 E CB 0.504 30.188 29.700 -0.028 0.000 1.051 117 E HN 0.502 nan 8.360 nan 0.000 0.509 118 D N 0.599 121.013 120.400 0.023 0.000 2.330 118 D HA 0.157 4.797 4.640 0.000 0.000 0.249 118 D C -1.314 175.044 176.300 0.097 0.000 1.306 118 D CA -0.193 53.839 54.000 0.054 0.000 0.956 118 D CB 1.204 42.021 40.800 0.027 0.000 1.261 118 D HN 0.053 nan 8.370 nan 0.000 0.544 119 H N 0.570 119.641 119.070 0.002 0.000 2.651 119 H HA 0.364 4.920 4.556 0.000 0.000 0.353 119 H C -1.215 174.139 175.328 0.043 0.000 1.178 119 H CA -0.498 55.558 56.048 0.014 0.000 1.224 119 H CB 1.785 31.561 29.762 0.022 0.000 1.702 119 H HN 0.021 nan 8.280 nan 0.000 0.550 120 D N 3.518 123.629 120.400 -0.482 0.000 2.458 120 D HA 0.234 4.874 4.640 0.000 0.000 0.258 120 D C -2.093 173.880 176.300 -0.545 0.000 1.134 120 D CA -2.034 51.749 54.000 -0.362 0.000 0.915 120 D CB 1.181 41.890 40.800 -0.152 0.000 1.028 120 D HN 0.404 nan 8.370 nan 0.000 0.508 121 P HA 0.055 nan 4.420 nan 0.000 0.239 121 P C 0.406 177.655 177.300 -0.085 0.000 1.184 121 P CA 0.589 63.571 63.100 -0.197 0.000 0.760 121 P CB 0.605 32.282 31.700 -0.038 0.000 0.884 122 D N -0.934 119.413 120.400 -0.089 0.000 2.490 122 D HA 0.077 4.717 4.640 0.000 0.000 0.244 122 D C 1.864 178.144 176.300 -0.032 0.000 0.979 122 D CA 0.550 54.525 54.000 -0.043 0.000 0.924 122 D CB -0.212 40.568 40.800 -0.034 0.000 1.075 122 D HN 0.039 nan 8.370 nan 0.000 0.488 123 A N 1.553 124.347 122.820 -0.043 0.000 1.969 123 A HA 0.076 4.396 4.320 0.000 0.000 0.218 123 A C 2.262 179.844 177.584 -0.005 0.000 1.169 123 A CA 1.713 53.738 52.037 -0.020 0.000 0.635 123 A CB -0.377 18.611 19.000 -0.020 0.000 0.810 123 A HN 0.219 nan 8.150 nan 0.000 0.445 124 A N -0.163 122.652 122.820 -0.009 0.000 1.872 124 A HA -0.128 4.192 4.320 0.000 0.000 0.214 124 A C 2.020 179.620 177.584 0.027 0.000 1.187 124 A CA 1.633 53.688 52.037 0.031 0.000 0.614 124 A CB -0.559 18.488 19.000 0.078 0.000 0.826 124 A HN 0.644 nan 8.150 nan 0.000 0.442 125 E N -0.038 120.171 120.200 0.015 0.000 2.049 125 E HA -0.296 4.054 4.350 0.000 0.000 0.198 125 E C 2.000 178.611 176.600 0.019 0.000 1.007 125 E CA 1.628 58.038 56.400 0.017 0.000 0.809 125 E CB -0.250 29.455 29.700 0.008 0.000 0.749 125 E HN 0.721 nan 8.360 nan 0.000 0.450 126 E N 0.355 120.562 120.200 0.012 0.000 2.048 126 E HA -0.331 4.019 4.350 0.000 0.000 0.202 126 E C 2.261 178.874 176.600 0.022 0.000 1.021 126 E CA 1.878 58.286 56.400 0.014 0.000 0.825 126 E CB -0.208 29.495 29.700 0.006 0.000 0.756 126 E HN 0.352 nan 8.360 nan 0.000 0.454 127 Q N 0.219 120.032 119.800 0.023 0.000 2.135 127 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 127 Q C 2.276 178.298 176.000 0.036 0.000 0.981 127 Q CA 1.657 57.477 55.803 0.028 0.000 0.856 127 Q CB -0.118 28.638 28.738 0.029 0.000 0.902 127 Q HN 0.448 nan 8.270 nan 0.000 0.425 128 I N 0.481 121.072 120.570 0.036 0.000 2.113 128 I HA -0.325 3.845 4.170 0.000 0.000 0.238 128 I C 2.449 178.608 176.117 0.070 0.000 1.070 128 I CA 1.469 62.794 61.300 0.041 0.000 1.332 128 I CB -0.389 37.628 38.000 0.028 0.000 1.044 128 I HN 0.250 nan 8.210 nan 0.000 0.402 129 R N 0.736 121.278 120.500 0.070 0.000 2.127 129 R HA -0.179 4.161 4.340 0.000 0.000 0.238 129 R C 1.660 178.010 176.300 0.083 0.000 1.134 129 R CA 1.548 57.705 56.100 0.095 0.000 0.975 129 R CB -0.690 29.642 30.300 0.054 0.000 0.865 129 R HN 0.421 nan 8.270 nan 0.000 0.447 130 D N 1.191 121.624 120.400 0.055 0.000 2.144 130 D HA -0.079 4.561 4.640 0.000 0.000 0.200 130 D C 1.903 178.237 176.300 0.058 0.000 0.978 130 D CA 1.483 55.508 54.000 0.041 0.000 0.833 130 D CB -0.183 40.635 40.800 0.030 0.000 0.961 130 D HN 0.288 nan 8.370 nan 0.000 0.470 131 A N 0.417 123.281 122.820 0.074 0.000 1.930 131 A HA -0.208 4.112 4.320 0.000 0.000 0.217 131 A C 2.034 179.696 177.584 0.130 0.000 1.175 131 A CA 1.421 53.506 52.037 0.080 0.000 0.627 131 A CB -0.671 18.369 19.000 0.067 0.000 0.815 131 A HN 0.222 nan 8.150 nan 0.000 0.443 132 H N 0.349 119.427 119.070 0.014 0.000 2.389 132 H HA -0.027 4.529 4.556 0.000 0.000 0.299 132 H C 1.833 177.166 175.328 0.009 0.000 1.081 132 H CA 1.831 57.886 56.048 0.012 0.000 1.345 132 H CB -0.218 29.550 29.762 0.009 0.000 1.393 132 H HN 0.633 nan 8.280 nan 0.000 0.520 133 E N -0.185 120.026 120.200 0.018 0.000 2.085 133 E HA -0.141 4.209 4.350 0.000 0.000 0.194 133 E C 2.299 178.897 176.600 -0.004 0.000 0.994 133 E CA 0.959 57.323 56.400 -0.060 0.000 0.801 133 E CB -0.123 29.554 29.700 -0.037 0.000 0.743 133 E HN 0.542 nan 8.360 nan 0.000 0.453 134 A N 0.240 123.081 122.820 0.034 0.000 2.015 134 A HA 0.040 4.360 4.320 0.000 0.000 0.219 134 A C 1.864 179.478 177.584 0.050 0.000 1.163 134 A CA 1.320 53.379 52.037 0.037 0.000 0.646 134 A CB -0.438 18.586 19.000 0.040 0.000 0.806 134 A HN 0.395 nan 8.150 nan 0.000 0.448 135 G N -1.213 107.640 108.800 0.089 0.000 2.130 135 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 135 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 135 G C -0.157 174.788 174.900 0.075 0.000 0.999 135 G CA 0.348 45.507 45.100 0.098 0.000 0.686 135 G HN 0.431 nan 8.290 nan 0.000 0.515 136 D N -0.298 120.147 120.400 0.074 0.000 2.538 136 D HA 0.196 4.836 4.640 0.000 0.000 0.231 136 D C 0.528 176.858 176.300 0.050 0.000 1.229 136 D CA -0.299 53.733 54.000 0.054 0.000 0.828 136 D CB 0.814 41.643 40.800 0.050 0.000 1.035 136 D HN 0.378 nan 8.370 nan 0.000 0.495 137 L N 1.741 122.988 121.223 0.040 0.000 2.268 137 L HA 0.507 4.847 4.340 0.000 0.000 0.289 137 L C 0.642 177.500 176.870 -0.020 0.000 1.064 137 L CA -0.254 54.584 54.840 -0.002 0.000 0.824 137 L CB 0.717 42.726 42.059 -0.084 0.000 1.202 137 L HN -0.042 nan 8.230 nan 0.000 0.433 138 G N 3.481 112.299 108.800 0.030 0.000 2.588 138 G HA2 0.246 4.206 3.960 0.000 0.000 0.281 138 G HA3 0.246 4.206 3.960 0.000 0.000 0.281 138 G C -0.590 174.326 174.900 0.027 0.000 1.236 138 G CA -0.237 44.882 45.100 0.032 0.000 0.969 138 G HN 0.815 nan 8.290 nan 0.000 0.504 139 D N -1.222 119.183 120.400 0.008 0.000 2.351 139 D HA 0.019 4.659 4.640 0.000 0.000 0.232 139 D C -0.083 176.251 176.300 0.058 0.000 1.275 139 D CA 0.409 54.404 54.000 -0.009 0.000 0.882 139 D CB 0.336 41.100 40.800 -0.060 0.000 1.221 139 D HN 0.207 nan 8.370 nan 0.000 0.485 140 L N -0.218 120.999 121.223 -0.010 0.000 2.349 140 L HA 0.545 4.885 4.340 0.000 0.000 0.278 140 L C 0.344 177.179 176.870 -0.059 0.000 0.996 140 L CA -0.834 54.000 54.840 -0.010 0.000 0.825 140 L CB 1.519 43.544 42.059 -0.055 0.000 1.243 140 L HN 0.225 nan 8.230 nan 0.000 0.412 141 R N 3.626 124.117 120.500 -0.015 0.000 2.686 141 R HA 0.732 5.072 4.340 0.000 0.000 0.283 141 R C -1.330 174.916 176.300 -0.090 0.000 0.978 141 R CA -0.940 55.117 56.100 -0.073 0.000 0.897 141 R CB 2.652 32.959 30.300 0.012 0.000 1.192 141 R HN 0.473 nan 8.270 nan 0.000 0.457 142 L N 3.020 124.168 121.223 -0.125 0.000 2.307 142 L HA 0.448 4.788 4.340 0.000 0.000 0.282 142 L C 0.043 176.846 176.870 -0.113 0.000 1.051 142 L CA -1.035 53.715 54.840 -0.150 0.000 0.804 142 L CB 1.001 42.954 42.059 -0.177 0.000 1.197 142 L HN 0.337 nan 8.230 nan 0.000 0.431 143 I N 2.326 122.791 120.570 -0.174 0.000 2.379 143 I HA 0.200 4.370 4.170 0.000 0.000 0.290 143 I C 0.342 176.425 176.117 -0.057 0.000 1.063 143 I CA 0.400 61.627 61.300 -0.123 0.000 1.351 143 I CB 0.566 38.403 38.000 -0.273 0.000 1.410 143 I HN 0.659 nan 8.210 nan 0.000 0.505 144 T N 6.271 120.847 114.554 0.037 0.000 2.930 144 T HA 0.653 5.003 4.350 0.000 0.000 0.290 144 T C -0.286 174.499 174.700 0.143 0.000 1.052 144 T CA -0.612 61.533 62.100 0.076 0.000 1.017 144 T CB 2.521 71.449 68.868 0.099 0.000 1.137 144 T HN 0.716 nan 8.240 nan 0.000 0.511 145 H N -1.126 117.986 119.070 0.071 0.000 2.990 145 H HA 0.637 5.193 4.556 0.000 0.000 0.336 145 H C -1.154 174.182 175.328 0.013 0.000 1.306 145 H CA -0.904 55.175 56.048 0.051 0.000 1.118 145 H CB 1.076 30.887 29.762 0.081 0.000 1.856 145 H HN 0.752 nan 8.280 nan 0.000 0.538 146 T N -1.268 113.368 114.554 0.135 0.000 2.889 146 T HA 0.537 4.887 4.350 0.000 0.000 0.278 146 T C -0.156 174.615 174.700 0.118 0.000 0.995 146 T CA -0.792 61.332 62.100 0.041 0.000 0.966 146 T CB 1.378 70.326 68.868 0.134 0.000 1.237 146 T HN 0.345 nan 8.240 nan 0.000 0.591 147 V N 2.343 122.268 119.914 0.018 0.000 2.260 147 V HA 0.291 4.412 4.120 0.000 0.000 0.263 147 V C -1.955 174.138 176.094 -0.000 0.000 1.036 147 V CA -1.522 60.738 62.300 -0.066 0.000 0.874 147 V CB 0.521 32.259 31.823 -0.141 0.000 1.116 147 V HN 0.719 nan 8.190 nan 0.000 0.454 148 P HA -0.140 nan 4.420 nan 0.000 0.221 148 P C 1.294 178.528 177.300 -0.110 0.000 1.145 148 P CA 1.094 64.093 63.100 -0.170 0.000 0.795 148 P CB 0.435 32.050 31.700 -0.141 0.000 0.775 149 D N -0.241 120.154 120.400 -0.009 0.000 2.117 149 D HA -0.136 4.504 4.640 0.000 0.000 0.197 149 D C 1.946 178.257 176.300 0.018 0.000 0.987 149 D CA 1.213 55.230 54.000 0.028 0.000 0.829 149 D CB -0.588 40.284 40.800 0.119 0.000 0.961 149 D HN -0.029 nan 8.370 nan 0.000 0.460 150 A N -0.303 122.532 122.820 0.025 0.000 2.131 150 A HA -0.014 4.306 4.320 0.000 0.000 0.220 150 A C 0.889 178.495 177.584 0.038 0.000 1.158 150 A CA 0.721 52.782 52.037 0.041 0.000 0.665 150 A CB -0.028 19.003 19.000 0.053 0.000 0.795 150 A HN 0.156 nan 8.150 nan 0.000 0.460 151 V N 0.637 120.547 119.914 -0.006 0.000 2.293 151 V HA 0.194 4.314 4.120 0.000 0.000 0.275 151 V C -1.755 174.303 176.094 -0.060 0.000 1.021 151 V CA -1.053 61.243 62.300 -0.007 0.000 0.815 151 V CB 1.485 33.298 31.823 -0.016 0.000 1.025 151 V HN 0.179 nan 8.190 nan 0.000 0.448 152 P HA -0.105 nan 4.420 nan 0.000 0.215 152 P C 1.776 179.003 177.300 -0.122 0.000 1.157 152 P CA 1.240 64.305 63.100 -0.057 0.000 0.868 152 P CB 0.271 31.955 31.700 -0.026 0.000 0.788 153 S N -0.963 114.626 115.700 -0.184 0.000 2.419 153 S HA -0.067 4.403 4.470 0.000 0.000 0.235 153 S C 0.996 175.371 174.600 -0.375 0.000 1.019 153 S CA 0.659 58.624 58.200 -0.390 0.000 0.982 153 S CB -0.792 61.908 63.200 -0.833 0.000 0.789 153 S HN -0.040 nan 8.310 nan 0.000 0.490 154 V N 3.554 123.306 119.914 -0.269 0.000 2.389 154 V HA 0.130 4.250 4.120 0.000 0.000 0.264 154 V C -1.499 174.491 176.094 -0.174 0.000 1.049 154 V CA -1.380 60.779 62.300 -0.235 0.000 0.932 154 V CB 1.081 32.682 31.823 -0.370 0.000 1.011 154 V HN 0.176 nan 8.190 nan 0.000 0.475 155 P HA -0.106 nan 4.420 nan 0.000 0.217 155 P C 0.340 177.599 177.300 -0.067 0.000 1.150 155 P CA 0.862 63.912 63.100 -0.083 0.000 0.832 155 P CB 0.106 31.770 31.700 -0.060 0.000 0.787 156 K N -0.070 120.285 120.400 -0.074 0.000 2.319 156 K HA 0.141 4.461 4.320 0.000 0.000 0.265 156 K C 0.413 176.983 176.600 -0.050 0.000 1.000 156 K CA 0.120 56.378 56.287 -0.048 0.000 0.943 156 K CB 0.896 33.381 32.500 -0.025 0.000 0.950 156 K HN -0.076 nan 8.250 nan 0.000 0.485 157 K N 0.472 120.867 120.400 -0.007 0.000 2.443 157 K HA 0.036 4.356 4.320 0.000 0.000 0.200 157 K C 0.012 176.646 176.600 0.058 0.000 1.278 157 K CA -0.237 56.065 56.287 0.026 0.000 0.925 157 K CB 0.487 33.008 32.500 0.034 0.000 1.225 157 K HN 0.485 nan 8.250 nan 0.000 0.514 158 K N 3.688 124.115 120.400 0.045 0.000 2.319 158 K HA 0.037 4.357 4.320 0.000 0.000 0.277 158 K C -2.582 174.063 176.600 0.074 0.000 1.111 158 K CA -1.195 55.123 56.287 0.052 0.000 1.093 158 K CB 0.068 32.590 32.500 0.035 0.000 0.910 158 K HN -0.178 nan 8.250 nan 0.000 0.452 159 P HA -0.078 nan 4.420 nan 0.000 0.264 159 P C -1.066 176.310 177.300 0.127 0.000 1.183 159 P CA 0.373 63.551 63.100 0.130 0.000 0.763 159 P CB 0.423 32.171 31.700 0.080 0.000 0.807 160 D N 2.576 123.079 120.400 0.173 0.000 2.428 160 D HA 0.137 4.777 4.640 0.000 0.000 0.221 160 D C -0.025 176.358 176.300 0.139 0.000 1.123 160 D CA -0.115 53.966 54.000 0.135 0.000 0.869 160 D CB 0.766 41.646 40.800 0.133 0.000 1.032 160 D HN 0.031 nan 8.370 nan 0.000 0.506 161 V N 4.392 124.382 119.914 0.127 0.000 2.649 161 V HA 0.426 4.546 4.120 0.000 0.000 0.292 161 V C 0.587 176.746 176.094 0.110 0.000 1.055 161 V CA -0.029 62.360 62.300 0.148 0.000 1.023 161 V CB 1.249 33.147 31.823 0.125 0.000 0.992 161 V HN 0.530 nan 8.190 nan 0.000 0.480 162 M N 3.398 123.068 119.600 0.116 0.000 2.569 162 M HA 0.454 4.934 4.480 0.000 0.000 0.287 162 M C -1.376 175.001 176.300 0.128 0.000 1.130 162 M CA -0.532 54.833 55.300 0.108 0.000 0.885 162 M CB 1.901 34.550 32.600 0.082 0.000 1.759 162 M HN 0.726 nan 8.290 nan 0.000 0.515 163 E N 2.405 122.697 120.200 0.154 0.000 2.194 163 E HA 0.522 4.872 4.350 0.000 0.000 0.284 163 E C -1.147 175.604 176.600 0.253 0.000 1.035 163 E CA 0.023 56.521 56.400 0.164 0.000 0.836 163 E CB 1.105 30.908 29.700 0.172 0.000 1.070 163 E HN 0.732 nan 8.360 nan 0.000 0.401 164 T N 3.907 118.545 114.554 0.139 0.000 2.940 164 T HA 0.360 4.710 4.350 0.000 0.000 0.288 164 T C -0.271 174.225 174.700 -0.340 0.000 1.033 164 T CA -0.694 61.437 62.100 0.051 0.000 1.033 164 T CB 1.275 70.227 68.868 0.141 0.000 1.079 164 T HN 0.436 nan 8.240 nan 0.000 0.496 165 R N 1.135 121.051 120.500 -0.974 0.000 2.428 165 R HA 0.635 4.975 4.340 0.000 0.000 0.294 165 R C -1.460 174.524 176.300 -0.527 0.000 1.000 165 R CA -0.480 55.066 56.100 -0.924 0.000 0.960 165 R CB 0.683 29.956 30.300 -1.712 0.000 1.076 165 R HN 0.399 nan 8.270 nan 0.000 0.475 166 V N 3.301 123.017 119.914 -0.331 0.000 2.384 166 V HA 0.620 4.740 4.120 0.000 0.000 0.287 166 V C 0.142 176.145 176.094 -0.152 0.000 1.020 166 V CA -0.491 61.693 62.300 -0.194 0.000 0.850 166 V CB 1.603 33.343 31.823 -0.137 0.000 0.987 166 V HN 0.958 nan 8.190 nan 0.000 0.436 167 G N 2.487 111.220 108.800 -0.112 0.000 2.739 167 G HA2 0.695 4.655 3.960 0.000 0.000 0.291 167 G HA3 0.695 4.655 3.960 0.000 0.000 0.291 167 G C -0.247 174.621 174.900 -0.052 0.000 1.478 167 G CA 0.163 45.215 45.100 -0.081 0.000 1.062 167 G HN 1.025 nan 8.290 nan 0.000 0.532 168 G N 0.625 109.400 108.800 -0.042 0.000 3.259 168 G HA2 0.666 4.626 3.960 0.000 0.000 0.178 168 G HA3 0.666 4.626 3.960 0.000 0.000 0.178 168 G C 0.972 175.846 174.900 -0.043 0.000 1.129 168 G CA 0.471 45.542 45.100 -0.048 0.000 0.816 168 G HN 0.965 nan 8.290 nan 0.000 0.634 169 G N 0.261 109.033 108.800 -0.046 0.000 2.707 169 G HA2 0.245 4.205 3.960 0.000 0.000 0.192 169 G HA3 0.245 4.205 3.960 0.000 0.000 0.192 169 G C 1.340 176.228 174.900 -0.019 0.000 1.471 169 G CA 1.913 46.993 45.100 -0.033 0.000 0.865 169 G HN 1.412 nan 8.290 nan 0.000 0.529 170 S N -0.747 114.949 115.700 -0.008 0.000 2.652 170 S HA 0.280 4.750 4.470 0.000 0.000 0.267 170 S C 1.620 176.221 174.600 0.002 0.000 1.201 170 S CA 0.330 58.535 58.200 0.009 0.000 0.996 170 S CB 1.307 64.526 63.200 0.031 0.000 1.054 170 S HN 0.873 nan 8.310 nan 0.000 0.561 171 V N -0.716 119.203 119.914 0.008 0.000 2.488 171 V HA -0.036 4.084 4.120 0.000 0.000 0.246 171 V C 2.384 178.469 176.094 -0.015 0.000 1.046 171 V CA 1.569 63.835 62.300 -0.058 0.000 1.053 171 V CB -1.912 29.792 31.823 -0.198 0.000 0.679 171 V HN 0.818 nan 8.190 nan 0.000 0.458 172 S N 1.335 117.102 115.700 0.112 0.000 2.353 172 S HA -0.253 4.217 4.470 0.000 0.000 0.222 172 S C 1.648 176.286 174.600 0.064 0.000 1.035 172 S CA 2.134 60.418 58.200 0.140 0.000 1.025 172 S CB -0.674 62.611 63.200 0.142 0.000 0.902 172 S HN 0.674 nan 8.310 nan 0.000 0.440 173 D N 1.414 121.838 120.400 0.041 0.000 2.106 173 D HA -0.176 4.464 4.640 0.000 0.000 0.191 173 D C 2.182 178.506 176.300 0.039 0.000 0.997 173 D CA 1.566 55.581 54.000 0.023 0.000 0.834 173 D CB -0.204 40.594 40.800 -0.003 0.000 0.956 173 D HN 0.571 nan 8.370 nan 0.000 0.448 174 R N 0.540 121.057 120.500 0.028 0.000 2.235 174 R HA 0.065 4.405 4.340 0.000 0.000 0.213 174 R C 2.152 178.471 176.300 0.032 0.000 1.059 174 R CA 0.461 56.595 56.100 0.056 0.000 0.997 174 R CB -0.493 29.817 30.300 0.017 0.000 0.884 174 R HN 0.239 nan 8.270 nan 0.000 0.462 175 L N 1.029 122.259 121.223 0.012 0.000 2.027 175 L HA -0.136 4.204 4.340 0.000 0.000 0.206 175 L C 1.411 178.285 176.870 0.006 0.000 1.074 175 L CA 1.655 56.493 54.840 -0.004 0.000 0.745 175 L CB -0.214 41.852 42.059 0.012 0.000 0.898 175 L HN 0.248 nan 8.230 nan 0.000 0.433 176 D N -1.221 119.198 120.400 0.032 0.000 2.084 176 D HA -0.253 4.387 4.640 0.000 0.000 0.196 176 D C 1.920 178.247 176.300 0.046 0.000 0.985 176 D CA 1.473 55.493 54.000 0.033 0.000 0.826 176 D CB -0.350 40.474 40.800 0.040 0.000 0.978 176 D HN 0.428 nan 8.370 nan 0.000 0.456 177 H N 1.403 120.451 119.070 -0.037 0.000 2.357 177 H HA -0.144 4.412 4.556 0.000 0.000 0.296 177 H C 1.777 177.068 175.328 -0.062 0.000 1.108 177 H CA 2.173 58.192 56.048 -0.049 0.000 1.273 177 H CB -0.316 29.413 29.762 -0.056 0.000 1.367 177 H HN 0.090 nan 8.280 nan 0.000 0.498 178 A N 0.631 123.366 122.820 -0.141 0.000 1.845 178 A HA -0.103 4.217 4.320 0.000 0.000 0.215 178 A C 2.734 180.218 177.584 -0.166 0.000 1.195 178 A CA 1.560 53.469 52.037 -0.212 0.000 0.616 178 A CB -1.090 17.831 19.000 -0.130 0.000 0.832 178 A HN 0.453 nan 8.150 nan 0.000 0.443 179 L N -0.247 120.922 121.223 -0.090 0.000 1.991 179 L HA -0.312 4.028 4.340 0.000 0.000 0.221 179 L C 2.369 179.199 176.870 -0.066 0.000 1.079 179 L CA 1.946 56.750 54.840 -0.060 0.000 0.778 179 L CB -0.953 41.090 42.059 -0.025 0.000 0.893 179 L HN 0.381 nan 8.230 nan 0.000 0.437 180 D N 0.130 120.494 120.400 -0.060 0.000 2.104 180 D HA -0.182 4.458 4.640 0.000 0.000 0.194 180 D C 2.277 178.526 176.300 -0.085 0.000 0.994 180 D CA 1.463 55.433 54.000 -0.050 0.000 0.830 180 D CB -0.253 40.540 40.800 -0.012 0.000 0.959 180 D HN 0.357 nan 8.370 nan 0.000 0.452 181 I N 0.808 121.279 120.570 -0.166 0.000 2.185 181 I HA -0.280 3.890 4.170 0.000 0.000 0.246 181 I C 2.446 178.480 176.117 -0.138 0.000 1.088 181 I CA 0.835 62.019 61.300 -0.193 0.000 1.347 181 I CB -0.402 37.392 38.000 -0.343 0.000 1.041 181 I HN -0.083 nan 8.210 nan 0.000 0.415 182 V N 0.551 120.385 119.914 -0.133 0.000 2.221 182 V HA -0.227 3.893 4.120 0.000 0.000 0.242 182 V C 2.435 178.503 176.094 -0.043 0.000 1.041 182 V CA 1.774 64.021 62.300 -0.089 0.000 0.995 182 V CB -0.839 30.931 31.823 -0.089 0.000 0.635 182 V HN 0.366 nan 8.190 nan 0.000 0.448 183 E N 0.807 120.987 120.200 -0.033 0.000 2.217 183 E HA -0.309 4.041 4.350 0.000 0.000 0.219 183 E C 1.761 178.352 176.600 -0.016 0.000 1.070 183 E CA 2.171 58.562 56.400 -0.015 0.000 0.889 183 E CB -0.770 28.922 29.700 -0.014 0.000 0.768 183 E HN 0.725 nan 8.360 nan 0.000 0.465 184 D N -0.935 119.454 120.400 -0.018 0.000 2.127 184 D HA -0.111 4.529 4.640 0.000 0.000 0.206 184 D C 1.739 178.035 176.300 -0.007 0.000 0.989 184 D CA 1.918 55.913 54.000 -0.009 0.000 0.877 184 D CB -0.418 40.379 40.800 -0.005 0.000 1.042 184 D HN 0.419 nan 8.370 nan 0.000 0.455 185 G N -2.847 105.954 108.800 0.003 0.000 3.934 185 G HA2 0.361 4.321 3.960 0.000 0.000 0.212 185 G HA3 0.361 4.321 3.960 0.000 0.000 0.212 185 G C 0.998 175.922 174.900 0.040 0.000 1.126 185 G CA 0.686 45.798 45.100 0.020 0.000 0.877 185 G HN 0.621 nan 8.290 nan 0.000 0.556 186 G N 0.373 109.179 108.800 0.011 0.000 2.184 186 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 186 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 186 G C 0.227 175.169 174.900 0.070 0.000 0.975 186 G CA 0.654 45.748 45.100 -0.011 0.000 0.642 186 G HN 0.774 nan 8.290 nan 0.000 0.536 187 E N 1.715 121.982 120.200 0.113 0.000 2.417 187 E HA 0.337 4.687 4.350 0.000 0.000 0.261 187 E C 0.482 177.244 176.600 0.270 0.000 1.000 187 E CA 0.017 56.531 56.400 0.190 0.000 0.919 187 E CB 0.138 29.905 29.700 0.112 0.000 0.955 187 E HN 0.691 nan 8.360 nan 0.000 0.455 188 H N 1.046 120.162 119.070 0.078 0.000 3.017 188 H HA 0.754 5.310 4.556 0.000 0.000 0.346 188 H C -1.765 173.650 175.328 0.144 0.000 1.286 188 H CA -0.939 55.157 56.048 0.081 0.000 1.120 188 H CB 0.964 30.770 29.762 0.074 0.000 1.860 188 H HN 0.445 nan 8.280 nan 0.000 0.542 189 A N 1.297 124.068 122.820 -0.082 0.000 2.532 189 A HA 0.477 4.797 4.320 0.000 0.000 0.290 189 A C 1.135 178.283 177.584 -0.727 0.000 1.143 189 A CA -0.420 51.425 52.037 -0.320 0.000 0.728 189 A CB 1.797 20.722 19.000 -0.124 0.000 1.317 189 A HN 0.770 nan 8.150 nan 0.000 0.414 190 M N 1.185 120.187 119.600 -0.997 0.000 2.113 190 M HA -0.256 4.224 4.480 0.000 0.000 0.255 190 M C 1.619 177.690 176.300 -0.381 0.000 1.073 190 M CA 2.648 57.464 55.300 -0.806 0.000 1.091 190 M CB -0.557 31.775 32.600 -0.447 0.000 1.309 190 M HN 0.822 nan 8.290 nan 0.000 0.407 191 N N 0.078 118.616 118.700 -0.270 0.000 2.137 191 N HA -0.198 4.542 4.740 0.000 0.000 0.190 191 N C 1.230 176.639 175.510 -0.168 0.000 1.017 191 N CA 1.818 54.764 53.050 -0.173 0.000 0.859 191 N CB -0.741 37.664 38.487 -0.136 0.000 1.002 191 N HN 0.488 nan 8.380 nan 0.000 0.428 192 D N 0.705 120.992 120.400 -0.189 0.000 2.182 192 D HA -0.050 4.590 4.640 0.000 0.000 0.201 192 D C 1.968 178.164 176.300 -0.173 0.000 0.986 192 D CA 0.747 54.666 54.000 -0.135 0.000 0.847 192 D CB 0.071 40.828 40.800 -0.072 0.000 0.942 192 D HN 0.406 nan 8.370 nan 0.000 0.467 193 I N -1.717 118.684 120.570 -0.281 0.000 3.196 193 I HA 0.030 4.200 4.170 0.000 0.000 0.248 193 I C 0.548 176.326 176.117 -0.566 0.000 1.105 193 I CA -0.009 61.021 61.300 -0.450 0.000 1.482 193 I CB 0.002 37.629 38.000 -0.623 0.000 1.400 193 I HN -0.226 nan 8.210 nan 0.000 0.464 194 F N 0.961 120.806 119.950 -0.175 0.000 2.375 194 F HA 0.524 5.051 4.527 0.000 0.000 0.317 194 F C 0.400 176.108 175.800 -0.152 0.000 1.124 194 F CA -0.473 57.434 58.000 -0.154 0.000 1.050 194 F CB 0.653 39.535 39.000 -0.196 0.000 1.314 194 F HN -0.072 nan 8.300 nan 0.000 0.511 195 R N 0.721 121.276 120.500 0.092 0.000 2.535 195 R HA 0.675 5.015 4.340 0.000 0.000 0.274 195 R C -1.508 174.780 176.300 -0.020 0.000 1.090 195 R CA -0.635 55.462 56.100 -0.005 0.000 0.930 195 R CB 1.158 31.441 30.300 -0.028 0.000 1.223 195 R HN 0.818 nan 8.270 nan 0.000 0.441 196 A N 2.105 124.893 122.820 -0.052 0.000 2.561 196 A HA 0.409 4.729 4.320 0.000 0.000 0.234 196 A C 1.361 178.895 177.584 -0.083 0.000 1.055 196 A CA 1.270 53.266 52.037 -0.069 0.000 0.756 196 A CB -0.623 18.340 19.000 -0.062 0.000 0.986 196 A HN 1.777 nan 8.150 nan 0.000 0.505 197 G N 1.006 109.734 108.800 -0.120 0.000 2.420 197 G HA2 -0.219 3.741 3.960 0.000 0.000 0.221 197 G HA3 -0.219 3.741 3.960 0.000 0.000 0.221 197 G C 0.311 175.024 174.900 -0.311 0.000 1.117 197 G CA 0.418 45.412 45.100 -0.176 0.000 0.657 197 G HN 0.931 nan 8.290 nan 0.000 0.512 198 E N -0.186 119.890 120.200 -0.206 0.000 2.442 198 E HA 0.368 4.718 4.350 0.000 0.000 0.260 198 E C -0.551 175.872 176.600 -0.295 0.000 1.148 198 E CA 0.103 56.392 56.400 -0.184 0.000 0.976 198 E CB 0.297 30.012 29.700 0.024 0.000 0.967 198 E HN 0.464 nan 8.360 nan 0.000 0.454 199 Y N -0.329 120.020 120.300 0.081 0.000 2.341 199 Y HA 0.518 5.068 4.550 0.000 0.000 0.337 199 Y C 0.236 176.203 175.900 0.112 0.000 1.014 199 Y CA -0.794 57.350 58.100 0.074 0.000 1.111 199 Y CB 1.789 40.284 38.460 0.058 0.000 1.194 199 Y HN 0.462 nan 8.280 nan 0.000 0.462 200 A N 2.186 125.158 122.820 0.254 0.000 2.479 200 A HA 0.680 5.000 4.320 0.000 0.000 0.296 200 A C -1.604 176.087 177.584 0.178 0.000 1.121 200 A CA -0.898 51.262 52.037 0.206 0.000 0.743 200 A CB 1.307 20.324 19.000 0.028 0.000 1.323 200 A HN 0.619 nan 8.150 nan 0.000 0.415 201 D N 0.908 121.406 120.400 0.164 0.000 2.344 201 D HA 0.465 5.105 4.640 0.000 0.000 0.239 201 D C -0.915 175.479 176.300 0.156 0.000 1.064 201 D CA 0.017 54.096 54.000 0.133 0.000 0.829 201 D CB 1.796 42.655 40.800 0.098 0.000 1.129 201 D HN 0.137 nan 8.370 nan 0.000 0.506 202 V N 2.072 122.026 119.914 0.066 0.000 2.318 202 V HA 0.569 4.689 4.120 0.000 0.000 0.271 202 V C 0.446 176.493 176.094 -0.078 0.000 1.030 202 V CA -0.738 61.511 62.300 -0.085 0.000 0.844 202 V CB 0.926 32.649 31.823 -0.167 0.000 1.015 202 V HN 0.637 nan 8.190 nan 0.000 0.460 203 A N 3.960 126.716 122.820 -0.106 0.000 2.303 203 A HA 0.979 5.299 4.320 0.000 0.000 0.317 203 A C 0.402 177.812 177.584 -0.291 0.000 1.149 203 A CA 0.118 52.027 52.037 -0.215 0.000 0.822 203 A CB 1.345 20.064 19.000 -0.469 0.000 1.131 203 A HN 1.196 nan 8.150 nan 0.000 0.493 204 G N -0.856 107.799 108.800 -0.242 0.000 2.632 204 G HA2 0.506 4.466 3.960 0.000 0.000 0.292 204 G HA3 0.506 4.466 3.960 0.000 0.000 0.292 204 G C -1.552 173.227 174.900 -0.203 0.000 1.465 204 G CA -0.477 44.483 45.100 -0.234 0.000 0.824 204 G HN 0.963 nan 8.290 nan 0.000 0.509 205 V N 2.466 122.251 119.914 -0.214 0.000 2.339 205 V HA 0.356 4.476 4.120 0.000 0.000 0.261 205 V C 1.296 177.281 176.094 -0.182 0.000 1.058 205 V CA -0.043 62.107 62.300 -0.250 0.000 0.897 205 V CB 0.058 31.642 31.823 -0.399 0.000 1.052 205 V HN 1.112 nan 8.190 nan 0.000 0.480 206 T N 2.970 117.426 114.554 -0.162 0.000 2.779 206 T HA -0.029 4.321 4.350 0.000 0.000 0.348 206 T C 0.223 174.876 174.700 -0.079 0.000 1.090 206 T CA -0.232 61.786 62.100 -0.137 0.000 1.111 206 T CB 0.108 68.862 68.868 -0.189 0.000 1.026 206 T HN 0.618 nan 8.240 nan 0.000 0.547 207 K N 1.411 121.767 120.400 -0.074 0.000 2.447 207 K HA 0.315 4.635 4.320 0.000 0.000 0.281 207 K C 0.928 177.499 176.600 -0.048 0.000 1.031 207 K CA 0.056 56.322 56.287 -0.036 0.000 1.019 207 K CB 0.228 32.696 32.500 -0.054 0.000 0.918 207 K HN 0.799 nan 8.250 nan 0.000 0.476 208 G N 2.289 111.092 108.800 0.006 0.000 2.372 208 G HA2 0.125 4.085 3.960 0.000 0.000 0.283 208 G HA3 0.125 4.085 3.960 0.000 0.000 0.283 208 G C -0.072 174.786 174.900 -0.070 0.000 1.177 208 G CA -0.530 44.554 45.100 -0.028 0.000 0.842 208 G HN 0.610 nan 8.290 nan 0.000 0.503 209 K N 1.496 121.846 120.400 -0.082 0.000 2.469 209 K HA 0.367 4.687 4.320 0.000 0.000 0.204 209 K C 1.240 177.807 176.600 -0.055 0.000 1.047 209 K CA 0.148 56.393 56.287 -0.070 0.000 1.072 209 K CB 0.996 33.449 32.500 -0.078 0.000 0.863 209 K HN 0.963 nan 8.250 nan 0.000 0.530 210 G N 1.777 110.545 108.800 -0.053 0.000 2.601 210 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 210 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 210 G C -0.042 174.848 174.900 -0.016 0.000 1.294 210 G CA -0.181 44.897 45.100 -0.037 0.000 0.912 210 G HN 0.268 nan 8.290 nan 0.000 0.574 211 T N -0.958 113.592 114.554 -0.008 0.000 2.884 211 T HA 0.639 4.989 4.350 0.000 0.000 0.298 211 T C -0.171 174.529 174.700 0.000 0.000 0.998 211 T CA 0.020 62.123 62.100 0.006 0.000 1.124 211 T CB 1.777 70.652 68.868 0.013 0.000 0.931 211 T HN 0.769 nan 8.240 nan 0.000 0.531 212 Q N 1.135 120.938 119.800 0.005 0.000 2.416 212 Q HA 0.528 4.868 4.340 0.000 0.000 0.281 212 Q C 0.384 176.400 176.000 0.026 0.000 1.067 212 Q CA -0.816 54.988 55.803 0.002 0.000 0.809 212 Q CB 2.216 30.940 28.738 -0.024 0.000 1.418 212 Q HN 0.987 nan 8.270 nan 0.000 0.411 213 G N 0.957 109.779 108.800 0.035 0.000 2.712 213 G HA2 0.214 4.174 3.960 0.000 0.000 0.258 213 G HA3 0.214 4.174 3.960 0.000 0.000 0.258 213 G C -1.818 173.144 174.900 0.102 0.000 1.241 213 G CA -0.633 44.508 45.100 0.067 0.000 0.923 213 G HN 0.351 nan 8.290 nan 0.000 0.548 214 P HA 0.020 nan 4.420 nan 0.000 0.224 214 P C 1.980 179.407 177.300 0.212 0.000 1.157 214 P CA 0.041 63.310 63.100 0.281 0.000 0.799 214 P CB 0.177 32.029 31.700 0.254 0.000 0.809 215 V N 0.831 120.821 119.914 0.126 0.000 2.255 215 V HA -0.252 3.868 4.120 0.000 0.000 0.247 215 V C 2.452 178.586 176.094 0.066 0.000 1.051 215 V CA 2.033 64.389 62.300 0.093 0.000 1.018 215 V CB -1.020 30.843 31.823 0.066 0.000 0.641 215 V HN 0.130 nan 8.190 nan 0.000 0.445 216 K N -0.459 119.962 120.400 0.035 0.000 2.305 216 K HA -0.055 4.265 4.320 0.000 0.000 0.199 216 K C 2.323 178.889 176.600 -0.058 0.000 1.047 216 K CA 0.718 57.001 56.287 -0.008 0.000 0.976 216 K CB 0.036 32.524 32.500 -0.019 0.000 0.765 216 K HN 0.261 nan 8.250 nan 0.000 0.474 217 R N -1.236 119.220 120.500 -0.073 0.000 2.173 217 R HA -0.017 4.323 4.340 0.000 0.000 0.208 217 R C 0.415 176.427 176.300 -0.480 0.000 1.035 217 R CA 0.868 56.793 56.100 -0.292 0.000 1.004 217 R CB 0.245 30.355 30.300 -0.317 0.000 0.917 217 R HN 0.238 nan 8.270 nan 0.000 0.462 218 W N -1.196 120.116 121.300 0.019 0.000 2.324 218 W HA 0.349 5.009 4.660 0.000 0.000 0.316 218 W C 0.554 177.081 176.519 0.013 0.000 0.927 218 W CA 0.124 57.481 57.345 0.019 0.000 1.438 218 W CB 1.037 30.511 29.460 0.022 0.000 1.085 218 W HN 0.153 nan 8.180 nan 0.000 0.532 219 G N 2.221 111.133 108.800 0.186 0.000 2.272 219 G HA2 -0.180 3.780 3.960 0.000 0.000 0.280 219 G HA3 -0.180 3.780 3.960 0.000 0.000 0.280 219 G C -0.002 174.968 174.900 0.118 0.000 1.067 219 G CA 0.194 45.365 45.100 0.119 0.000 0.902 219 G HN 0.433 nan 8.290 nan 0.000 0.500 220 V N -3.474 116.518 119.914 0.129 0.000 3.262 220 V HA 0.805 4.925 4.120 0.000 0.000 0.313 220 V C 0.456 176.589 176.094 0.064 0.000 1.070 220 V CA -0.886 61.467 62.300 0.089 0.000 1.049 220 V CB 1.262 33.140 31.823 0.091 0.000 1.157 220 V HN 0.425 nan 8.190 nan 0.000 0.454 221 Q N 0.651 120.477 119.800 0.044 0.000 2.222 221 Q HA 0.449 4.789 4.340 0.000 0.000 0.252 221 Q C -0.525 175.500 176.000 0.042 0.000 0.926 221 Q CA -0.776 55.049 55.803 0.038 0.000 0.899 221 Q CB 1.718 30.470 28.738 0.024 0.000 1.250 221 Q HN 0.702 nan 8.270 nan 0.000 0.441 222 K N 1.291 121.718 120.400 0.045 0.000 2.149 222 K HA 0.278 4.598 4.320 0.000 0.000 0.245 222 K C -0.015 176.618 176.600 0.056 0.000 1.024 222 K CA -0.779 55.541 56.287 0.055 0.000 0.899 222 K CB 0.429 32.961 32.500 0.053 0.000 1.038 222 K HN 0.292 nan 8.250 nan 0.000 0.496 223 R N 1.428 121.974 120.500 0.077 0.000 2.694 223 R HA 0.129 4.469 4.340 0.000 0.000 0.268 223 R C 0.376 176.737 176.300 0.101 0.000 1.061 223 R CA 0.016 56.167 56.100 0.086 0.000 1.133 223 R CB 0.241 30.628 30.300 0.144 0.000 1.020 223 R HN 0.473 nan 8.270 nan 0.000 0.475 224 K N 0.147 120.622 120.400 0.125 0.000 2.450 224 K HA 0.413 4.733 4.320 0.000 0.000 0.248 224 K C 1.041 177.740 176.600 0.165 0.000 1.056 224 K CA -0.218 56.146 56.287 0.128 0.000 0.974 224 K CB 0.169 32.732 32.500 0.104 0.000 1.334 224 K HN 0.645 nan 8.250 nan 0.000 0.516 225 G N 1.358 110.222 108.800 0.105 0.000 2.651 225 G HA2 -0.424 3.536 3.960 0.000 0.000 0.387 225 G HA3 -0.424 3.536 3.960 0.000 0.000 0.387 225 G C 1.072 175.975 174.900 0.004 0.000 1.291 225 G CA 1.594 46.722 45.100 0.047 0.000 0.958 225 G HN 0.639 nan 8.290 nan 0.000 0.549 226 K N -0.483 119.854 120.400 -0.105 0.000 2.148 226 K HA -0.099 4.221 4.320 0.000 0.000 0.204 226 K C 2.356 178.899 176.600 -0.096 0.000 1.050 226 K CA 1.462 57.670 56.287 -0.130 0.000 0.942 226 K CB -0.256 32.118 32.500 -0.210 0.000 0.724 226 K HN 0.656 nan 8.250 nan 0.000 0.446 227 H N -0.095 118.999 119.070 0.041 0.000 2.390 227 H HA -0.146 4.410 4.556 0.000 0.000 0.298 227 H C 1.911 177.296 175.328 0.094 0.000 1.106 227 H CA 1.543 57.625 56.048 0.056 0.000 1.297 227 H CB -0.159 29.622 29.762 0.032 0.000 1.375 227 H HN 0.368 nan 8.280 nan 0.000 0.509 228 A N 1.097 124.028 122.820 0.185 0.000 2.066 228 A HA -0.091 4.229 4.320 0.000 0.000 0.218 228 A C 2.169 179.821 177.584 0.113 0.000 1.157 228 A CA 0.669 52.793 52.037 0.144 0.000 0.670 228 A CB -0.183 18.880 19.000 0.105 0.000 0.804 228 A HN 0.268 nan 8.150 nan 0.000 0.453 229 R N -0.478 120.076 120.500 0.089 0.000 2.391 229 R HA 0.123 4.463 4.340 0.000 0.000 0.249 229 R C 0.832 177.184 176.300 0.086 0.000 0.957 229 R CA -0.032 56.107 56.100 0.064 0.000 1.093 229 R CB 0.218 30.540 30.300 0.037 0.000 1.156 229 R HN 0.401 nan 8.270 nan 0.000 0.526 230 Q N -0.932 118.963 119.800 0.159 0.000 2.396 230 Q HA 0.158 4.498 4.340 0.000 0.000 0.209 230 Q C 1.105 177.248 176.000 0.238 0.000 0.906 230 Q CA 0.809 56.754 55.803 0.237 0.000 0.927 230 Q CB 1.461 30.396 28.738 0.328 0.000 1.069 230 Q HN 0.514 nan 8.270 nan 0.000 0.523 231 G N -0.922 107.936 108.800 0.097 0.000 2.198 231 G HA2 -0.110 3.850 3.960 0.000 0.000 0.156 231 G HA3 -0.110 3.850 3.960 0.000 0.000 0.156 231 G C -0.632 173.946 174.900 -0.538 0.000 1.012 231 G CA -0.643 44.272 45.100 -0.310 0.000 0.692 231 G HN 0.082 nan 8.290 nan 0.000 0.492 232 W N -0.234 121.081 121.300 0.026 0.000 2.968 232 W HA 0.588 5.248 4.660 0.000 0.000 0.337 232 W C 0.392 176.929 176.519 0.030 0.000 1.060 232 W CA -0.757 56.602 57.345 0.024 0.000 1.240 232 W CB 1.249 30.723 29.460 0.024 0.000 1.370 232 W HN 0.059 nan 8.180 nan 0.000 0.459 233 R N 0.717 121.327 120.500 0.183 0.000 2.444 233 R HA 0.172 4.512 4.340 0.000 0.000 0.201 233 R C 0.866 177.231 176.300 0.108 0.000 0.861 233 R CA 0.125 56.301 56.100 0.126 0.000 1.034 233 R CB 0.905 31.247 30.300 0.070 0.000 1.347 233 R HN 0.247 nan 8.270 nan 0.000 0.659 234 R N 1.607 122.169 120.500 0.104 0.000 2.776 234 R HA 0.267 4.607 4.340 0.000 0.000 0.391 234 R C -0.839 175.522 176.300 0.102 0.000 1.116 234 R CA -0.196 55.957 56.100 0.088 0.000 1.056 234 R CB 0.895 31.233 30.300 0.064 0.000 1.369 234 R HN 0.012 nan 8.270 nan 0.000 0.590 235 R N 0.534 121.112 120.500 0.130 0.000 2.651 235 R HA 0.436 4.776 4.340 0.000 0.000 0.278 235 R C 0.336 176.690 176.300 0.090 0.000 1.010 235 R CA -0.975 55.201 56.100 0.126 0.000 0.896 235 R CB 1.309 31.714 30.300 0.176 0.000 1.211 235 R HN 0.049 nan 8.270 nan 0.000 0.456 236 I N -0.475 120.126 120.570 0.051 0.000 3.205 236 I HA 0.068 4.238 4.170 0.000 0.000 0.287 236 I C 1.213 177.308 176.117 -0.037 0.000 1.266 236 I CA 0.322 61.623 61.300 0.002 0.000 1.378 236 I CB 0.332 38.323 38.000 -0.015 0.000 1.347 236 I HN 0.830 nan 8.210 nan 0.000 0.603 237 G N 2.978 111.734 108.800 -0.074 0.000 2.404 237 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 237 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 237 G C 0.498 175.333 174.900 -0.109 0.000 1.174 237 G CA 0.714 45.741 45.100 -0.121 0.000 0.780 237 G HN 0.962 nan 8.290 nan 0.000 0.537 238 N N -1.288 117.366 118.700 -0.077 0.000 2.610 238 N HA 0.256 4.996 4.740 0.000 0.000 0.264 238 N C 0.064 175.543 175.510 -0.052 0.000 1.348 238 N CA -0.721 52.289 53.050 -0.066 0.000 0.819 238 N CB 1.330 39.778 38.487 -0.065 0.000 1.521 238 N HN -0.031 nan 8.380 nan 0.000 0.497 239 L N -0.474 120.722 121.223 -0.045 0.000 2.558 239 L HA 0.358 4.698 4.340 0.000 0.000 0.225 239 L C 1.101 177.946 176.870 -0.042 0.000 1.128 239 L CA 0.551 55.366 54.840 -0.042 0.000 0.868 239 L CB -0.382 41.658 42.059 -0.031 0.000 1.006 239 L HN 0.925 nan 8.230 nan 0.000 0.454 240 G N -0.555 108.224 108.800 -0.036 0.000 2.341 240 G HA2 0.191 4.151 3.960 0.000 0.000 0.293 240 G HA3 0.191 4.151 3.960 0.000 0.000 0.293 240 G C -3.047 171.852 174.900 -0.002 0.000 1.298 240 G CA -0.724 44.363 45.100 -0.022 0.000 0.868 240 G HN -0.230 nan 8.290 nan 0.000 0.540 241 P HA 0.237 nan 4.420 nan 0.000 0.284 241 P C 0.395 177.780 177.300 0.141 0.000 1.292 241 P CA -0.564 62.581 63.100 0.075 0.000 0.800 241 P CB 1.315 33.055 31.700 0.067 0.000 1.188 242 W N 0.842 122.127 121.300 -0.025 0.000 2.348 242 W HA -0.023 4.637 4.660 0.000 0.000 0.324 242 W C 0.192 176.700 176.519 -0.018 0.000 1.209 242 W CA 1.372 58.705 57.345 -0.021 0.000 1.275 242 W CB -0.819 28.630 29.460 -0.019 0.000 1.175 242 W HN 0.280 nan 8.180 nan 0.000 0.461 243 N N 1.106 119.996 118.700 0.317 0.000 2.362 243 N HA 0.192 4.932 4.740 0.000 0.000 0.298 243 N C -2.383 173.176 175.510 0.081 0.000 1.048 243 N CA -1.103 52.043 53.050 0.161 0.000 0.858 243 N CB 1.788 40.313 38.487 0.065 0.000 1.218 243 N HN -0.124 nan 8.380 nan 0.000 0.488 244 P HA 0.066 nan 4.420 nan 0.000 0.267 244 P C -0.591 176.756 177.300 0.078 0.000 1.205 244 P CA -0.124 63.010 63.100 0.057 0.000 0.765 244 P CB 0.491 32.208 31.700 0.029 0.000 0.828 245 S N 4.742 120.499 115.700 0.095 0.000 4.051 245 S HA 0.149 4.619 4.470 0.000 0.000 0.215 245 S C 0.696 175.319 174.600 0.038 0.000 1.289 245 S CA -0.424 57.829 58.200 0.088 0.000 0.907 245 S CB -0.953 62.312 63.200 0.110 0.000 1.603 245 S HN 0.597 nan 8.310 nan 0.000 0.453 246 R N -1.614 118.900 120.500 0.024 0.000 2.828 246 R HA 0.378 4.718 4.340 0.000 0.000 0.280 246 R C -2.206 174.092 176.300 -0.002 0.000 1.020 246 R CA -0.953 55.151 56.100 0.007 0.000 0.855 246 R CB 0.364 30.669 30.300 0.009 0.000 1.278 246 R HN 0.046 nan 8.270 nan 0.000 0.495 247 V N 2.654 122.562 119.914 -0.009 0.000 2.383 247 V HA 0.398 4.518 4.120 0.000 0.000 0.275 247 V C 0.760 176.842 176.094 -0.020 0.000 1.036 247 V CA -0.650 61.639 62.300 -0.018 0.000 0.889 247 V CB 1.248 33.060 31.823 -0.018 0.000 0.985 247 V HN 0.564 nan 8.190 nan 0.000 0.459 248 R N 2.534 123.016 120.500 -0.030 0.000 2.747 248 R HA 0.228 4.568 4.340 0.000 0.000 0.278 248 R C 1.171 177.443 176.300 -0.046 0.000 1.153 248 R CA 0.263 56.341 56.100 -0.036 0.000 1.206 248 R CB 0.334 30.606 30.300 -0.046 0.000 1.161 248 R HN 0.797 nan 8.270 nan 0.000 0.589 249 S N -1.146 114.526 115.700 -0.048 0.000 2.497 249 S HA -0.075 4.395 4.470 0.000 0.000 0.218 249 S C 1.693 176.229 174.600 -0.106 0.000 1.023 249 S CA 0.541 58.711 58.200 -0.050 0.000 0.913 249 S CB -0.042 63.146 63.200 -0.019 0.000 0.800 249 S HN 0.777 nan 8.310 nan 0.000 0.505 250 T N 0.727 115.215 114.554 -0.111 0.000 3.025 250 T HA 0.046 4.396 4.350 0.000 0.000 0.270 250 T C 0.707 175.256 174.700 -0.252 0.000 1.126 250 T CA 0.534 62.538 62.100 -0.159 0.000 1.105 250 T CB -0.725 68.080 68.868 -0.105 0.000 0.884 250 T HN 0.320 nan 8.240 nan 0.000 0.522 251 V N 4.111 123.890 119.914 -0.224 0.000 2.461 251 V HA 0.401 4.521 4.120 0.000 0.000 0.275 251 V C -2.388 173.472 176.094 -0.390 0.000 1.047 251 V CA -2.790 59.355 62.300 -0.258 0.000 0.955 251 V CB 0.980 32.714 31.823 -0.149 0.000 0.988 251 V HN 0.160 nan 8.190 nan 0.000 0.471 252 P HA 0.190 nan 4.420 nan 0.000 0.265 252 P C -0.845 176.299 177.300 -0.261 0.000 1.222 252 P CA 0.307 62.848 63.100 -0.932 0.000 0.767 252 P CB 0.522 31.729 31.700 -0.821 0.000 0.801 253 Q N 0.741 120.558 119.800 0.027 0.000 2.587 253 Q HA 0.279 4.619 4.340 0.000 0.000 0.293 253 Q C -0.147 176.048 176.000 0.326 0.000 1.083 253 Q CA -1.047 54.861 55.803 0.174 0.000 0.792 253 Q CB 1.519 30.314 28.738 0.095 0.000 1.484 253 Q HN 0.457 nan 8.270 nan 0.000 0.446 254 Q N 0.251 120.168 119.800 0.194 0.000 2.361 254 Q HA 0.349 4.689 4.340 0.000 0.000 0.276 254 Q C -0.605 175.478 176.000 0.138 0.000 1.022 254 Q CA 0.880 56.772 55.803 0.148 0.000 0.898 254 Q CB 0.462 29.257 28.738 0.096 0.000 1.246 254 Q HN 0.799 nan 8.270 nan 0.000 0.410 255 G N 2.384 111.242 108.800 0.097 0.000 2.348 255 G HA2 0.024 3.984 3.960 0.000 0.000 0.296 255 G HA3 0.024 3.984 3.960 0.000 0.000 0.296 255 G C -1.594 173.336 174.900 0.051 0.000 1.258 255 G CA -0.674 44.473 45.100 0.079 0.000 0.868 255 G HN 0.513 nan 8.290 nan 0.000 0.488 256 Q N 0.896 120.734 119.800 0.063 0.000 2.288 256 Q HA 0.543 4.883 4.340 0.000 0.000 0.254 256 Q C -0.161 175.924 176.000 0.140 0.000 0.932 256 Q CA 0.150 56.006 55.803 0.089 0.000 0.902 256 Q CB 1.187 29.996 28.738 0.117 0.000 1.203 256 Q HN 0.876 nan 8.270 nan 0.000 0.415 257 T N -0.831 113.777 114.554 0.090 0.000 2.893 257 T HA 0.753 5.103 4.350 0.000 0.000 0.293 257 T C 0.121 174.695 174.700 -0.210 0.000 1.027 257 T CA 0.033 62.136 62.100 0.004 0.000 0.988 257 T CB 1.728 70.547 68.868 -0.082 0.000 1.043 257 T HN 0.833 nan 8.240 nan 0.000 0.461 258 G N 1.427 109.801 108.800 -0.710 0.000 2.846 258 G HA2 0.111 4.071 3.960 0.000 0.000 0.660 258 G HA3 0.111 4.071 3.960 0.000 0.000 0.660 258 G C -0.218 174.397 174.900 -0.475 0.000 1.464 258 G CA 0.200 44.922 45.100 -0.631 0.000 0.891 258 G HN 2.294 nan 8.290 nan 0.000 0.552 259 Y N -0.229 119.843 120.300 -0.380 0.000 3.477 259 Y HA -0.229 4.321 4.550 0.000 0.000 0.216 259 Y C 0.594 176.482 175.900 -0.021 0.000 1.296 259 Y CA 1.853 59.859 58.100 -0.156 0.000 1.535 259 Y CB -1.838 36.575 38.460 -0.078 0.000 1.482 259 Y HN 0.924 nan 8.280 nan 0.000 0.597 260 H N -0.299 118.706 119.070 -0.109 0.000 2.670 260 H HA 0.475 5.031 4.556 0.000 0.000 0.361 260 H C -0.151 175.080 175.328 -0.162 0.000 1.169 260 H CA -0.822 55.155 56.048 -0.119 0.000 1.198 260 H CB 1.339 31.062 29.762 -0.065 0.000 1.700 260 H HN 0.363 nan 8.280 nan 0.000 0.542 261 Q N 2.121 121.916 119.800 -0.009 0.000 2.259 261 Q HA 0.306 4.646 4.340 0.000 0.000 0.249 261 Q C -0.847 175.146 176.000 -0.011 0.000 0.914 261 Q CA -0.802 54.953 55.803 -0.079 0.000 0.904 261 Q CB 0.747 29.412 28.738 -0.121 0.000 1.213 261 Q HN 0.539 nan 8.270 nan 0.000 0.428 262 R N 2.457 122.929 120.500 -0.047 0.000 2.604 262 R HA 0.316 4.656 4.340 0.000 0.000 0.281 262 R C -1.244 175.035 176.300 -0.034 0.000 1.020 262 R CA -0.642 55.462 56.100 0.008 0.000 0.899 262 R CB 2.242 32.532 30.300 -0.017 0.000 1.205 262 R HN 0.612 nan 8.270 nan 0.000 0.450 263 T N 1.900 116.462 114.554 0.014 0.000 3.400 263 T HA 0.126 4.476 4.350 0.000 0.000 0.362 263 T C 0.076 174.805 174.700 0.049 0.000 1.823 263 T CA -0.314 61.801 62.100 0.026 0.000 1.374 263 T CB -0.004 68.905 68.868 0.069 0.000 1.130 263 T HN 0.361 nan 8.240 nan 0.000 0.744 264 E N 2.625 122.836 120.200 0.019 0.000 2.498 264 E HA 0.051 4.401 4.350 0.000 0.000 0.252 264 E C -0.206 176.416 176.600 0.037 0.000 1.025 264 E CA -0.413 56.000 56.400 0.022 0.000 0.938 264 E CB 0.237 29.931 29.700 -0.009 0.000 0.947 264 E HN 0.225 nan 8.360 nan 0.000 0.478 265 L N 4.795 126.041 121.223 0.038 0.000 2.426 265 L HA 0.055 4.395 4.340 0.000 0.000 0.271 265 L C 0.227 177.110 176.870 0.021 0.000 1.169 265 L CA 0.399 55.258 54.840 0.032 0.000 0.836 265 L CB 0.199 42.269 42.059 0.018 0.000 1.112 265 L HN 0.653 nan 8.230 nan 0.000 0.465 266 N N 1.233 119.949 118.700 0.027 0.000 2.727 266 N HA -0.184 4.556 4.740 0.000 0.000 0.251 266 N C -0.737 174.829 175.510 0.094 0.000 1.040 266 N CA 0.643 53.698 53.050 0.008 0.000 0.712 266 N CB -0.826 37.580 38.487 -0.134 0.000 0.912 266 N HN 0.401 nan 8.380 nan 0.000 0.545 267 K N 0.832 121.325 120.400 0.154 0.000 2.234 267 K HA 0.221 4.541 4.320 0.000 0.000 0.282 267 K C 0.837 177.595 176.600 0.263 0.000 1.039 267 K CA -0.388 56.003 56.287 0.174 0.000 0.928 267 K CB 1.476 34.047 32.500 0.118 0.000 1.039 267 K HN 0.299 nan 8.250 nan 0.000 0.470 268 R N 2.970 123.628 120.500 0.263 0.000 2.410 268 R HA 0.261 4.601 4.340 0.000 0.000 0.288 268 R C -0.477 175.832 176.300 0.015 0.000 1.051 268 R CA -0.430 55.746 56.100 0.128 0.000 1.021 268 R CB 0.489 30.870 30.300 0.134 0.000 1.032 268 R HN 0.479 nan 8.270 nan 0.000 0.481 269 L N 6.442 127.618 121.223 -0.078 0.000 2.262 269 L HA 0.197 4.537 4.340 0.000 0.000 0.288 269 L C 1.102 177.930 176.870 -0.071 0.000 1.035 269 L CA -0.701 54.091 54.840 -0.080 0.000 0.820 269 L CB 1.276 43.257 42.059 -0.130 0.000 1.204 269 L HN 0.746 nan 8.230 nan 0.000 0.424 270 I N 1.266 121.818 120.570 -0.030 0.000 2.133 270 I HA -0.064 4.106 4.170 0.000 0.000 0.238 270 I C 0.700 176.808 176.117 -0.015 0.000 1.074 270 I CA 1.470 62.761 61.300 -0.015 0.000 1.342 270 I CB -0.386 37.622 38.000 0.013 0.000 1.053 270 I HN 0.704 nan 8.210 nan 0.000 0.404 271 D N -1.579 118.822 120.400 0.003 0.000 2.623 271 D HA 0.462 5.102 4.640 0.000 0.000 0.241 271 D C -1.205 175.075 176.300 -0.033 0.000 1.241 271 D CA -0.444 53.553 54.000 -0.005 0.000 0.788 271 D CB 1.869 42.694 40.800 0.042 0.000 1.413 271 D HN -0.056 nan 8.370 nan 0.000 0.429 272 I N 2.526 123.017 120.570 -0.132 0.000 2.466 272 I HA 0.626 4.796 4.170 0.000 0.000 0.279 272 I C 0.606 176.468 176.117 -0.426 0.000 1.033 272 I CA -0.428 60.707 61.300 -0.275 0.000 1.123 272 I CB 1.509 39.377 38.000 -0.219 0.000 1.237 272 I HN 0.407 nan 8.210 nan 0.000 0.460 273 G N 4.413 112.637 108.800 -0.961 0.000 3.217 273 G HA2 0.734 4.694 3.960 0.000 0.000 0.213 273 G HA3 0.734 4.694 3.960 0.000 0.000 0.213 273 G C -1.382 172.975 174.900 -0.905 0.000 1.294 273 G CA -0.275 44.325 45.100 -0.833 0.000 0.987 273 G HN 0.513 nan 8.290 nan 0.000 0.584 274 E N -1.996 118.003 120.200 -0.334 0.000 2.378 274 E HA 0.492 4.842 4.350 0.000 0.000 0.283 274 E C -0.214 176.500 176.600 0.190 0.000 0.979 274 E CA 0.131 56.518 56.400 -0.021 0.000 0.795 274 E CB 1.639 31.313 29.700 -0.044 0.000 1.221 274 E HN 1.722 nan 8.360 nan 0.000 0.428 275 G N 2.782 111.726 108.800 0.241 0.000 2.447 275 G HA2 -0.141 3.819 3.960 0.000 0.000 0.220 275 G HA3 -0.141 3.819 3.960 0.000 0.000 0.220 275 G C -0.556 174.460 174.900 0.192 0.000 1.261 275 G CA -0.067 45.141 45.100 0.180 0.000 1.000 275 G HN 0.702 nan 8.290 nan 0.000 0.515 276 D N -0.498 119.965 120.400 0.105 0.000 2.491 276 D HA 0.307 4.947 4.640 0.000 0.000 0.228 276 D C 1.197 177.491 176.300 -0.009 0.000 1.183 276 D CA 0.392 54.414 54.000 0.036 0.000 0.827 276 D CB 0.481 41.290 40.800 0.016 0.000 0.989 276 D HN 0.510 nan 8.370 nan 0.000 0.494 277 E N 1.181 121.400 120.200 0.033 0.000 2.097 277 E HA -0.123 4.227 4.350 0.000 0.000 0.196 277 E C -0.498 176.042 176.600 -0.101 0.000 1.000 277 E CA 1.745 58.148 56.400 0.006 0.000 0.804 277 E CB -0.772 28.990 29.700 0.104 0.000 0.740 277 E HN 0.412 nan 8.360 nan 0.000 0.454 278 P HA -0.040 nan 4.420 nan 0.000 0.217 278 P C 0.055 177.257 177.300 -0.162 0.000 1.154 278 P CA 0.814 63.773 63.100 -0.234 0.000 0.841 278 P CB -0.092 31.337 31.700 -0.452 0.000 0.790 279 T N 1.566 116.011 114.554 -0.181 0.000 2.897 279 T HA 0.029 4.379 4.350 0.000 0.000 0.304 279 T C 0.587 175.030 174.700 -0.428 0.000 1.051 279 T CA 0.377 62.260 62.100 -0.361 0.000 1.132 279 T CB 0.191 68.932 68.868 -0.211 0.000 1.066 279 T HN -0.201 nan 8.240 nan 0.000 0.518 280 V N 2.751 122.232 119.914 -0.722 0.000 2.973 280 V HA 0.231 4.351 4.120 0.000 0.000 0.314 280 V C 0.242 176.166 176.094 -0.284 0.000 1.066 280 V CA -0.834 61.191 62.300 -0.458 0.000 1.021 280 V CB 1.751 33.259 31.823 -0.525 0.000 1.076 280 V HN 0.822 nan 8.190 nan 0.000 0.462 281 D N 1.622 121.926 120.400 -0.160 0.000 2.389 281 D HA 0.481 5.121 4.640 0.000 0.000 0.247 281 D C 1.000 177.252 176.300 -0.079 0.000 1.128 281 D CA 1.427 55.371 54.000 -0.094 0.000 0.884 281 D CB 1.057 41.826 40.800 -0.052 0.000 1.194 281 D HN 0.870 nan 8.370 nan 0.000 0.441 282 G N 1.155 109.920 108.800 -0.058 0.000 2.498 282 G HA2 0.007 3.967 3.960 0.000 0.000 0.229 282 G HA3 0.007 3.967 3.960 0.000 0.000 0.229 282 G C 0.657 175.534 174.900 -0.038 0.000 1.156 282 G CA 0.173 45.252 45.100 -0.035 0.000 0.680 282 G HN 1.501 nan 8.290 nan 0.000 0.512 283 G N -1.305 107.447 108.800 -0.080 0.000 2.592 283 G HA2 0.330 4.290 3.960 0.000 0.000 0.685 283 G HA3 0.330 4.290 3.960 0.000 0.000 0.685 283 G C -0.321 174.575 174.900 -0.006 0.000 1.278 283 G CA -0.096 44.962 45.100 -0.069 0.000 0.822 283 G HN 1.141 nan 8.290 nan 0.000 0.652 284 F N 1.414 121.421 119.950 0.095 0.000 2.495 284 F HA 0.207 4.734 4.527 0.000 0.000 0.370 284 F C 1.816 177.695 175.800 0.132 0.000 1.117 284 F CA -0.329 57.738 58.000 0.112 0.000 1.060 284 F CB 0.380 39.483 39.000 0.172 0.000 1.065 284 F HN 0.394 nan 8.300 nan 0.000 0.571 285 V N 5.535 125.617 119.914 0.280 0.000 2.790 285 V HA -0.249 3.871 4.120 0.000 0.000 0.304 285 V C 1.116 177.319 176.094 0.182 0.000 1.142 285 V CA 0.072 62.477 62.300 0.175 0.000 1.282 285 V CB -0.153 31.742 31.823 0.120 0.000 0.877 285 V HN 0.961 nan 8.190 nan 0.000 0.504 286 N N 1.483 120.260 118.700 0.129 0.000 2.732 286 N HA -0.279 4.461 4.740 0.000 0.000 0.250 286 N C 0.164 175.769 175.510 0.159 0.000 1.097 286 N CA 2.077 55.192 53.050 0.108 0.000 0.812 286 N CB -0.771 37.767 38.487 0.085 0.000 1.148 286 N HN 0.974 nan 8.380 nan 0.000 0.572 287 Y N -1.062 119.284 120.300 0.076 0.000 3.105 287 Y HA 0.462 5.012 4.550 0.000 0.000 0.216 287 Y C 1.460 177.418 175.900 0.096 0.000 0.943 287 Y CA 1.761 59.910 58.100 0.081 0.000 1.535 287 Y CB 0.399 38.913 38.460 0.090 0.000 1.475 287 Y HN 0.151 nan 8.280 nan 0.000 0.435 288 G N 0.639 109.559 108.800 0.200 0.000 2.247 288 G HA2 0.044 4.004 3.960 0.000 0.000 0.229 288 G HA3 0.044 4.004 3.960 0.000 0.000 0.229 288 G C -1.508 173.536 174.900 0.241 0.000 1.345 288 G CA -0.632 44.512 45.100 0.074 0.000 1.100 288 G HN 0.167 nan 8.290 nan 0.000 0.473 289 E N -0.741 119.541 120.200 0.136 0.000 2.191 289 E HA 0.589 4.939 4.350 0.000 0.000 0.274 289 E C -0.799 175.934 176.600 0.223 0.000 0.948 289 E CA -0.793 55.690 56.400 0.138 0.000 0.802 289 E CB 2.807 32.534 29.700 0.044 0.000 1.137 289 E HN 0.356 nan 8.360 nan 0.000 0.397 290 V N 2.127 122.175 119.914 0.224 0.000 2.483 290 V HA 0.372 4.492 4.120 0.000 0.000 0.295 290 V C -0.729 175.443 176.094 0.130 0.000 1.035 290 V CA -0.434 62.007 62.300 0.235 0.000 0.896 290 V CB 1.715 33.700 31.823 0.271 0.000 0.986 290 V HN 0.718 nan 8.190 nan 0.000 0.447 291 D N 2.437 122.926 120.400 0.148 0.000 2.369 291 D HA 0.558 5.198 4.640 0.000 0.000 0.212 291 D C -0.226 176.165 176.300 0.153 0.000 1.326 291 D CA 0.977 55.055 54.000 0.129 0.000 0.933 291 D CB 0.959 41.811 40.800 0.086 0.000 1.516 291 D HN 0.984 nan 8.370 nan 0.000 0.557 292 G N 2.671 111.592 108.800 0.201 0.000 2.320 292 G HA2 0.149 4.109 3.960 0.000 0.000 0.274 292 G HA3 0.149 4.109 3.960 0.000 0.000 0.274 292 G C -2.917 172.118 174.900 0.225 0.000 1.324 292 G CA -0.869 44.337 45.100 0.177 0.000 0.957 292 G HN 0.310 nan 8.290 nan 0.000 0.481 293 P HA 0.427 nan 4.420 nan 0.000 0.262 293 P C -0.835 176.573 177.300 0.180 0.000 1.199 293 P CA 0.505 63.655 63.100 0.084 0.000 0.763 293 P CB -0.047 31.706 31.700 0.089 0.000 0.790 294 Y N 0.450 120.786 120.300 0.060 0.000 3.071 294 Y HA 0.889 5.439 4.550 0.000 0.000 0.301 294 Y C -0.930 174.971 175.900 0.002 0.000 1.657 294 Y CA -1.093 57.041 58.100 0.057 0.000 1.078 294 Y CB 0.546 39.045 38.460 0.065 0.000 1.465 294 Y HN 0.185 nan 8.280 nan 0.000 0.496 295 T N 1.772 116.529 114.554 0.339 0.000 3.225 295 T HA 0.438 4.788 4.350 0.000 0.000 0.356 295 T C -1.659 173.175 174.700 0.222 0.000 1.460 295 T CA -0.648 61.526 62.100 0.124 0.000 1.126 295 T CB 1.234 70.028 68.868 -0.123 0.000 1.321 295 T HN 0.697 nan 8.240 nan 0.000 0.478 296 L N 2.708 124.027 121.223 0.160 0.000 2.287 296 L HA 0.736 5.076 4.340 0.000 0.000 0.287 296 L C -0.500 176.404 176.870 0.056 0.000 1.022 296 L CA -1.056 53.849 54.840 0.109 0.000 0.814 296 L CB 1.536 43.662 42.059 0.112 0.000 1.217 296 L HN 0.363 nan 8.230 nan 0.000 0.420 297 V N 3.130 123.077 119.914 0.056 0.000 2.459 297 V HA 0.279 4.399 4.120 0.000 0.000 0.295 297 V C 0.219 176.338 176.094 0.042 0.000 1.029 297 V CA -0.958 61.378 62.300 0.060 0.000 0.874 297 V CB 1.843 33.727 31.823 0.102 0.000 0.985 297 V HN 0.636 nan 8.190 nan 0.000 0.438 298 K N 3.290 123.720 120.400 0.050 0.000 2.379 298 K HA 0.492 4.812 4.320 0.000 0.000 0.284 298 K C 0.679 177.305 176.600 0.042 0.000 1.044 298 K CA 1.111 57.428 56.287 0.049 0.000 0.974 298 K CB 0.161 32.702 32.500 0.069 0.000 0.962 298 K HN 1.184 nan 8.250 nan 0.000 0.474 299 G N 2.426 111.242 108.800 0.026 0.000 2.632 299 G HA2 -0.265 3.695 3.960 0.000 0.000 0.224 299 G HA3 -0.265 3.695 3.960 0.000 0.000 0.224 299 G C -0.527 174.370 174.900 -0.006 0.000 1.341 299 G CA -0.214 44.893 45.100 0.012 0.000 0.880 299 G HN 0.852 nan 8.290 nan 0.000 0.566 300 S N -1.533 114.157 115.700 -0.017 0.000 2.652 300 S HA 0.788 5.258 4.470 0.000 0.000 0.270 300 S C -0.167 174.408 174.600 -0.042 0.000 1.243 300 S CA -0.027 58.151 58.200 -0.036 0.000 0.999 300 S CB 2.115 65.290 63.200 -0.042 0.000 0.973 300 S HN 1.748 nan 8.310 nan 0.000 0.544 301 V N 2.173 122.048 119.914 -0.064 0.000 2.888 301 V HA 0.507 4.627 4.120 0.000 0.000 0.309 301 V C -2.326 173.709 176.094 -0.098 0.000 1.114 301 V CA -1.866 60.384 62.300 -0.083 0.000 0.940 301 V CB 2.040 33.807 31.823 -0.093 0.000 1.021 301 V HN 0.927 nan 8.190 nan 0.000 0.426 302 P HA 0.304 nan 4.420 nan 0.000 0.269 302 P C 0.221 177.452 177.300 -0.115 0.000 1.217 302 P CA 1.034 64.064 63.100 -0.117 0.000 0.783 302 P CB 0.478 32.100 31.700 -0.129 0.000 0.898 303 G N 1.755 110.494 108.800 -0.100 0.000 2.787 303 G HA2 -0.096 3.864 3.960 0.000 0.000 0.685 303 G HA3 -0.096 3.864 3.960 0.000 0.000 0.685 303 G C -2.975 171.891 174.900 -0.057 0.000 1.437 303 G CA -0.586 44.471 45.100 -0.072 0.000 0.872 303 G HN 0.614 nan 8.290 nan 0.000 0.566 304 P HA 0.354 nan 4.420 nan 0.000 0.297 304 P C -0.613 176.685 177.300 -0.003 0.000 1.307 304 P CA -0.616 62.475 63.100 -0.015 0.000 0.773 304 P CB 0.842 32.548 31.700 0.010 0.000 1.265 305 D N 0.398 120.806 120.400 0.013 0.000 2.424 305 D HA 0.054 4.694 4.640 0.000 0.000 0.244 305 D C 0.608 177.022 176.300 0.191 0.000 1.134 305 D CA 0.425 54.456 54.000 0.051 0.000 0.881 305 D CB 0.401 41.252 40.800 0.085 0.000 1.191 305 D HN 0.431 nan 8.370 nan 0.000 0.445 306 K N -0.518 120.054 120.400 0.287 0.000 3.534 306 K HA -0.164 4.156 4.320 0.000 0.000 0.264 306 K C 0.580 177.365 176.600 0.308 0.000 1.227 306 K CA 0.487 56.977 56.287 0.337 0.000 0.971 306 K CB -0.732 31.892 32.500 0.207 0.000 1.352 306 K HN 0.365 nan 8.250 nan 0.000 0.524 307 R N 1.715 122.328 120.500 0.188 0.000 2.410 307 R HA 0.332 4.672 4.340 0.000 0.000 0.288 307 R C -0.479 175.832 176.300 0.019 0.000 1.051 307 R CA -0.543 55.630 56.100 0.121 0.000 1.021 307 R CB 0.600 30.920 30.300 0.034 0.000 1.032 307 R HN 0.106 nan 8.270 nan 0.000 0.481 308 L N 5.610 126.781 121.223 -0.086 0.000 2.410 308 L HA 0.183 4.523 4.340 0.000 0.000 0.273 308 L C -0.863 175.812 176.870 -0.325 0.000 1.144 308 L CA 0.088 54.679 54.840 -0.414 0.000 0.863 308 L CB 1.132 42.972 42.059 -0.366 0.000 1.140 308 L HN 0.408 nan 8.230 nan 0.000 0.463 309 V N 3.602 123.288 119.914 -0.380 0.000 2.531 309 V HA 0.664 4.784 4.120 0.000 0.000 0.301 309 V C -0.183 175.620 176.094 -0.485 0.000 1.034 309 V CA -0.891 61.169 62.300 -0.398 0.000 0.865 309 V CB 1.529 33.110 31.823 -0.403 0.000 0.995 309 V HN 0.773 nan 8.190 nan 0.000 0.424 310 R N 3.444 123.695 120.500 -0.416 0.000 2.486 310 R HA 0.663 5.003 4.340 0.000 0.000 0.286 310 R C -1.331 174.890 176.300 -0.131 0.000 0.999 310 R CA -0.323 55.655 56.100 -0.203 0.000 0.993 310 R CB 1.777 32.028 30.300 -0.082 0.000 1.084 310 R HN 0.733 nan 8.270 nan 0.000 0.487 311 F N 1.085 121.245 119.950 0.350 0.000 2.507 311 F HA 0.539 5.066 4.527 0.000 0.000 0.327 311 F C 0.705 176.767 175.800 0.438 0.000 1.068 311 F CA -0.721 57.443 58.000 0.274 0.000 0.965 311 F CB 1.373 40.334 39.000 -0.065 0.000 1.192 311 F HN 0.183 nan 8.300 nan 0.000 0.476 312 R N 2.480 123.272 120.500 0.486 0.000 2.536 312 R HA 0.355 4.695 4.340 0.000 0.000 0.269 312 R C -3.511 173.012 176.300 0.372 0.000 1.113 312 R CA -1.907 54.371 56.100 0.297 0.000 0.948 312 R CB 2.289 32.271 30.300 -0.530 0.000 1.237 312 R HN 0.252 nan 8.270 nan 0.000 0.441 313 P HA 0.009 nan 4.420 nan 0.000 0.260 313 P C -0.436 176.984 177.300 0.200 0.000 1.185 313 P CA 0.282 63.609 63.100 0.378 0.000 0.763 313 P CB 0.592 32.402 31.700 0.183 0.000 0.776 314 A N 4.024 126.963 122.820 0.198 0.000 2.592 314 A HA -0.021 4.299 4.320 0.000 0.000 0.250 314 A C 1.510 179.142 177.584 0.081 0.000 1.017 314 A CA 0.493 52.604 52.037 0.124 0.000 0.794 314 A CB -0.507 18.579 19.000 0.144 0.000 0.917 314 A HN 0.582 nan 8.150 nan 0.000 0.515 315 V N 1.306 121.243 119.914 0.038 0.000 3.235 315 V HA 0.134 4.254 4.120 0.000 0.000 0.259 315 V C 0.937 177.042 176.094 0.018 0.000 1.133 315 V CA 1.324 63.639 62.300 0.025 0.000 1.128 315 V CB -0.773 31.050 31.823 -0.001 0.000 0.757 315 V HN 0.918 nan 8.190 nan 0.000 0.469 316 R N 0.654 121.161 120.500 0.011 0.000 2.644 316 R HA 0.578 4.918 4.340 0.000 0.000 0.271 316 R C -3.213 173.077 176.300 -0.016 0.000 1.687 316 R CA -1.503 54.596 56.100 -0.002 0.000 1.655 316 R CB 0.298 30.592 30.300 -0.010 0.000 1.285 316 R HN 0.290 nan 8.270 nan 0.000 0.643 317 P HA 0.276 nan 4.420 nan 0.000 0.282 317 P C -0.391 176.869 177.300 -0.068 0.000 1.249 317 P CA -0.649 62.423 63.100 -0.047 0.000 0.806 317 P CB 1.061 32.785 31.700 0.040 0.000 0.984 318 N N 0.127 118.742 118.700 -0.142 0.000 2.482 318 N HA 0.043 4.784 4.740 0.000 0.000 0.179 318 N C -0.230 175.235 175.510 -0.074 0.000 1.039 318 N CA 0.735 53.725 53.050 -0.099 0.000 0.884 318 N CB 0.183 38.604 38.487 -0.111 0.000 1.113 318 N HN 0.456 nan 8.380 nan 0.000 0.440 319 D N 0.861 121.189 120.400 -0.120 0.000 2.217 319 D HA 0.151 4.791 4.640 0.000 0.000 0.248 319 D C -0.047 176.344 176.300 0.152 0.000 1.008 319 D CA -0.319 53.692 54.000 0.018 0.000 0.914 319 D CB 1.476 42.312 40.800 0.059 0.000 1.182 319 D HN -0.106 nan 8.370 nan 0.000 0.451 320 Q N 1.246 121.133 119.800 0.145 0.000 2.314 320 Q HA 0.307 4.647 4.340 0.000 0.000 0.258 320 Q C -2.505 173.605 176.000 0.183 0.000 0.954 320 Q CA -1.152 54.733 55.803 0.137 0.000 0.890 320 Q CB 0.824 29.610 28.738 0.079 0.000 1.210 320 Q HN 0.028 nan 8.270 nan 0.000 0.410 321 P HA 0.092 nan 4.420 nan 0.000 0.266 321 P C -1.170 176.122 177.300 -0.013 0.000 1.215 321 P CA 0.203 63.315 63.100 0.019 0.000 0.763 321 P CB 0.498 32.196 31.700 -0.003 0.000 0.806 322 R N 3.610 124.079 120.500 -0.052 0.000 2.755 322 R HA 0.272 4.612 4.340 0.000 0.000 0.268 322 R C 0.180 176.442 176.300 -0.064 0.000 1.295 322 R CA -0.470 55.611 56.100 -0.031 0.000 1.379 322 R CB -0.343 29.954 30.300 -0.005 0.000 1.170 322 R HN 0.496 nan 8.270 nan 0.000 0.584 323 L N 1.993 123.184 121.223 -0.054 0.000 2.535 323 L HA -0.134 4.206 4.340 0.000 0.000 0.301 323 L C 0.204 177.046 176.870 -0.047 0.000 1.275 323 L CA 0.436 55.242 54.840 -0.056 0.000 0.843 323 L CB 0.112 42.148 42.059 -0.040 0.000 1.094 323 L HN 0.666 nan 8.230 nan 0.000 0.532 324 D N 0.562 120.932 120.400 -0.049 0.000 3.126 324 D HA -0.148 4.492 4.640 0.000 0.000 0.197 324 D C -2.316 173.968 176.300 -0.028 0.000 1.254 324 D CA 0.091 54.068 54.000 -0.038 0.000 0.785 324 D CB -0.961 39.820 40.800 -0.031 0.000 0.861 324 D HN 0.286 nan 8.370 nan 0.000 0.392 325 P HA 0.053 nan 4.420 nan 0.000 0.271 325 P C 0.049 177.346 177.300 -0.005 0.000 1.218 325 P CA -0.286 62.805 63.100 -0.016 0.000 0.780 325 P CB 0.666 32.355 31.700 -0.019 0.000 0.901 326 E N 1.380 121.582 120.200 0.004 0.000 2.376 326 E HA 0.147 4.497 4.350 0.000 0.000 0.266 326 E C -0.933 175.678 176.600 0.018 0.000 1.009 326 E CA -0.281 56.126 56.400 0.011 0.000 0.902 326 E CB 0.376 30.084 29.700 0.014 0.000 0.972 326 E HN 0.106 nan 8.360 nan 0.000 0.439 327 V N 7.033 126.960 119.914 0.022 0.000 2.311 327 V HA 0.218 4.338 4.120 0.000 0.000 0.275 327 V C 1.081 177.202 176.094 0.044 0.000 1.022 327 V CA -0.462 61.855 62.300 0.028 0.000 0.830 327 V CB 1.016 32.855 31.823 0.027 0.000 1.012 327 V HN 0.744 nan 8.190 nan 0.000 0.452 328 R N 2.708 123.243 120.500 0.058 0.000 2.112 328 R HA 0.129 4.469 4.340 0.000 0.000 0.216 328 R C -0.279 176.123 176.300 0.169 0.000 1.080 328 R CA 0.813 56.966 56.100 0.088 0.000 0.996 328 R CB 0.436 30.782 30.300 0.077 0.000 0.902 328 R HN 0.613 nan 8.270 nan 0.000 0.449 329 Y N 0.158 120.448 120.300 -0.017 0.000 2.287 329 Y HA 0.223 4.773 4.550 0.000 0.000 0.321 329 Y C -1.573 174.286 175.900 -0.068 0.000 1.173 329 Y CA -1.290 56.787 58.100 -0.038 0.000 1.124 329 Y CB 1.192 39.625 38.460 -0.044 0.000 1.201 329 Y HN -0.342 nan 8.280 nan 0.000 0.421 330 V N 5.510 125.074 119.914 -0.584 0.000 2.364 330 V HA 0.318 4.438 4.120 0.000 0.000 0.272 330 V C 0.432 175.953 176.094 -0.954 0.000 1.036 330 V CA -0.531 61.403 62.300 -0.610 0.000 0.880 330 V CB 1.209 32.880 31.823 -0.253 0.000 0.991 330 V HN 0.823 nan 8.190 nan 0.000 0.460 331 S N 4.430 119.533 115.700 -0.995 0.000 2.533 331 S HA 0.158 4.628 4.470 0.000 0.000 0.282 331 S C 0.990 175.411 174.600 -0.298 0.000 1.304 331 S CA -0.355 57.426 58.200 -0.698 0.000 1.063 331 S CB 0.152 62.944 63.200 -0.680 0.000 0.881 331 S HN 0.783 nan 8.310 nan 0.000 0.493 332 N N 2.654 121.265 118.700 -0.148 0.000 2.184 332 N HA 0.049 4.789 4.740 0.000 0.000 0.206 332 N C 0.050 175.518 175.510 -0.070 0.000 1.151 332 N CA -0.181 52.802 53.050 -0.111 0.000 0.878 332 N CB 0.108 38.552 38.487 -0.072 0.000 1.014 332 N HN 0.776 nan 8.380 nan 0.000 0.512 333 E N 1.891 122.081 120.200 -0.015 0.000 2.568 333 E HA -0.059 4.291 4.350 0.000 0.000 0.262 333 E C -0.042 176.557 176.600 -0.001 0.000 0.961 333 E CA 0.197 56.607 56.400 0.016 0.000 0.945 333 E CB 0.622 30.362 29.700 0.067 0.000 0.924 333 E HN -0.009 nan 8.360 nan 0.000 0.467 334 S N 3.057 118.753 115.700 -0.007 0.000 2.550 334 S HA -0.086 4.384 4.470 0.000 0.000 0.285 334 S C 0.876 175.487 174.600 0.018 0.000 1.326 334 S CA -0.146 58.047 58.200 -0.011 0.000 1.037 334 S CB 0.332 63.530 63.200 -0.004 0.000 0.838 334 S HN 0.585 nan 8.310 nan 0.000 0.519 335 N N 1.747 120.463 118.700 0.026 0.000 2.424 335 N HA 0.056 4.796 4.740 0.000 0.000 0.178 335 N C -0.287 175.250 175.510 0.045 0.000 1.060 335 N CA 0.439 53.524 53.050 0.058 0.000 0.901 335 N CB 0.126 38.674 38.487 0.102 0.000 0.979 335 N HN 0.669 nan 8.380 nan 0.000 0.451 336 Q N 0.099 119.918 119.800 0.032 0.000 2.314 336 Q HA 0.640 4.980 4.340 0.000 0.000 0.259 336 Q C 0.227 176.239 176.000 0.021 0.000 0.951 336 Q CA -0.697 55.122 55.803 0.026 0.000 0.909 336 Q CB 1.955 30.707 28.738 0.022 0.000 1.236 336 Q HN 0.101 nan 8.270 nan 0.000 0.444 337 G N 0.000 108.812 108.800 0.019 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 45.110 45.100 0.017 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925