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 1w2b_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 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 0.001 0.000 0.726 2 Q N 0.995 120.794 119.800 -0.001 0.000 2.630 2 Q HA -0.102 4.238 4.340 0.000 0.000 0.210 2 Q C -2.147 173.852 176.000 -0.001 0.000 1.400 2 Q CA 0.593 56.394 55.803 -0.002 0.000 0.668 2 Q CB -1.106 27.629 28.738 -0.005 0.000 0.781 2 Q HN 0.329 nan 8.270 nan 0.000 0.311 3 P HA 0.119 nan 4.420 nan 0.000 0.270 3 P C -0.074 177.226 177.300 0.001 0.000 1.223 3 P CA -0.078 63.023 63.100 0.002 0.000 0.785 3 P CB 0.697 32.399 31.700 0.004 0.000 0.923 4 S N 1.165 116.865 115.700 0.001 0.000 2.661 4 S HA 0.566 5.036 4.470 0.000 0.000 0.265 4 S C 0.026 174.628 174.600 0.003 0.000 1.225 4 S CA -0.390 57.811 58.200 0.001 0.000 0.986 4 S CB 0.321 63.522 63.200 0.001 0.000 1.008 4 S HN 0.544 nan 8.310 nan 0.000 0.565 5 R N 0.935 121.437 120.500 0.003 0.000 3.971 5 R HA 0.177 4.517 4.340 0.000 0.000 0.243 5 R C -3.411 172.894 176.300 0.007 0.000 1.054 5 R CA -0.971 55.133 56.100 0.007 0.000 1.243 5 R CB 0.018 30.322 30.300 0.007 0.000 1.244 5 R HN 0.455 nan 8.270 nan 0.000 0.547 6 P HA 0.068 nan 4.420 nan 0.000 0.265 6 P C -0.604 176.706 177.300 0.017 0.000 1.193 6 P CA -0.210 62.900 63.100 0.015 0.000 0.765 6 P CB 0.432 32.145 31.700 0.021 0.000 0.823 7 R N 2.077 122.584 120.500 0.012 0.000 2.971 7 R HA 0.144 4.484 4.340 0.000 0.000 0.278 7 R C -0.166 176.153 176.300 0.032 0.000 1.022 7 R CA 0.403 56.507 56.100 0.006 0.000 1.187 7 R CB -0.139 30.153 30.300 -0.013 0.000 1.126 7 R HN 0.169 nan 8.270 nan 0.000 0.510 8 K N 0.957 121.378 120.400 0.035 0.000 2.253 8 K HA 0.396 4.716 4.320 0.000 0.000 0.277 8 K C 0.040 176.772 176.600 0.220 0.000 1.053 8 K CA 0.462 56.812 56.287 0.105 0.000 0.892 8 K CB 0.889 33.455 32.500 0.109 0.000 1.102 8 K HN 0.953 nan 8.250 nan 0.000 0.469 9 G N 1.748 110.690 108.800 0.236 0.000 2.764 9 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 9 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 9 G C -0.070 175.023 174.900 0.322 0.000 1.258 9 G CA -0.261 45.042 45.100 0.338 0.000 0.846 9 G HN 0.554 nan 8.290 nan 0.000 0.596 10 S N -0.564 115.288 115.700 0.254 0.000 2.580 10 S HA 0.386 4.856 4.470 0.000 0.000 0.266 10 S C 1.144 175.964 174.600 0.366 0.000 1.354 10 S CA 0.497 58.862 58.200 0.276 0.000 1.008 10 S CB 0.898 64.298 63.200 0.333 0.000 0.898 10 S HN 1.443 nan 8.310 nan 0.000 0.555 11 L N 3.220 124.602 121.223 0.266 0.000 2.966 11 L HA 0.453 4.793 4.340 0.000 0.000 0.262 11 L C 1.827 178.791 176.870 0.157 0.000 1.165 11 L CA 0.749 55.716 54.840 0.212 0.000 0.978 11 L CB -0.172 41.944 42.059 0.095 0.000 1.337 11 L HN 0.861 nan 8.230 nan 0.000 0.563 12 G N -1.147 107.741 108.800 0.148 0.000 2.712 12 G HA2 -0.116 3.844 3.960 0.000 0.000 0.212 12 G HA3 -0.116 3.844 3.960 0.000 0.000 0.212 12 G C 0.556 175.299 174.900 -0.261 0.000 1.142 12 G CA 0.184 45.226 45.100 -0.097 0.000 0.789 12 G HN 0.280 nan 8.290 nan 0.000 0.535 13 F N 1.552 121.506 119.950 0.006 0.000 2.925 13 F HA 0.486 5.013 4.527 0.000 0.000 0.302 13 F C 1.169 176.952 175.800 -0.028 0.000 1.189 13 F CA -1.247 56.730 58.000 -0.039 0.000 1.346 13 F CB 0.598 39.531 39.000 -0.112 0.000 0.954 13 F HN 0.060 nan 8.300 nan 0.000 0.506 14 G N 0.565 109.456 108.800 0.150 0.000 2.471 14 G HA2 0.634 4.594 3.960 0.000 0.000 0.332 14 G HA3 0.634 4.594 3.960 0.000 0.000 0.332 14 G C -2.349 172.611 174.900 0.100 0.000 1.176 14 G CA -1.342 43.848 45.100 0.150 0.000 0.949 14 G HN -0.025 nan 8.290 nan 0.000 0.488 15 P HA 0.329 nan 4.420 nan 0.000 0.275 15 P C -0.520 176.882 177.300 0.170 0.000 1.228 15 P CA -0.587 62.599 63.100 0.143 0.000 0.786 15 P CB 1.406 33.176 31.700 0.116 0.000 0.927 16 R N 1.376 121.994 120.500 0.196 0.000 4.576 16 R HA 0.087 4.427 4.340 0.000 0.000 0.185 16 R C 0.850 177.353 176.300 0.337 0.000 1.837 16 R CA 0.029 56.263 56.100 0.224 0.000 1.520 16 R CB -0.634 29.722 30.300 0.093 0.000 1.403 16 R HN 0.474 nan 8.270 nan 0.000 0.831 17 K N -0.652 119.904 120.400 0.260 0.000 2.210 17 K HA 0.439 4.759 4.320 0.000 0.000 0.236 17 K C -0.350 176.300 176.600 0.083 0.000 1.016 17 K CA -0.918 55.459 56.287 0.150 0.000 0.913 17 K CB 1.324 33.890 32.500 0.110 0.000 1.141 17 K HN -0.023 nan 8.250 nan 0.000 0.462 18 R N 0.542 121.062 120.500 0.033 0.000 2.641 18 R HA 0.080 4.420 4.340 0.000 0.000 0.269 18 R C 0.220 176.579 176.300 0.099 0.000 1.074 18 R CA -0.281 55.853 56.100 0.056 0.000 1.133 18 R CB 1.011 31.352 30.300 0.069 0.000 1.029 18 R HN 0.613 nan 8.270 nan 0.000 0.488 19 S N -0.069 115.699 115.700 0.113 0.000 2.593 19 S HA 0.028 4.498 4.470 0.000 0.000 0.269 19 S C 1.022 175.662 174.600 0.067 0.000 1.334 19 S CA -0.531 57.678 58.200 0.015 0.000 1.015 19 S CB 1.029 64.121 63.200 -0.181 0.000 0.912 19 S HN 0.603 nan 8.310 nan 0.000 0.541 20 T N 2.442 117.012 114.554 0.026 0.000 2.770 20 T HA 0.072 4.422 4.350 0.000 0.000 0.258 20 T C 0.353 175.073 174.700 0.034 0.000 1.039 20 T CA 0.718 62.840 62.100 0.037 0.000 1.143 20 T CB -0.113 68.769 68.868 0.023 0.000 0.866 20 T HN 0.507 nan 8.240 nan 0.000 0.428 21 S N 0.863 116.558 115.700 -0.007 0.000 2.502 21 S HA 0.300 4.770 4.470 0.000 0.000 0.304 21 S C 0.591 175.142 174.600 -0.082 0.000 1.097 21 S CA -0.731 57.460 58.200 -0.015 0.000 1.045 21 S CB 2.413 65.604 63.200 -0.015 0.000 1.019 21 S HN 0.447 nan 8.310 nan 0.000 0.481 22 E N 2.075 122.242 120.200 -0.055 0.000 2.516 22 E HA -0.052 4.298 4.350 0.000 0.000 0.199 22 E C -0.389 176.132 176.600 -0.131 0.000 1.069 22 E CA 0.568 56.883 56.400 -0.141 0.000 0.876 22 E CB 0.201 29.910 29.700 0.014 0.000 0.843 22 E HN 0.486 nan 8.360 nan 0.000 0.530 23 T N 3.419 117.919 114.554 -0.090 0.000 2.781 23 T HA 0.284 4.634 4.350 0.000 0.000 0.305 23 T C -2.485 172.135 174.700 -0.132 0.000 1.001 23 T CA -1.517 60.529 62.100 -0.091 0.000 0.950 23 T CB 1.469 70.317 68.868 -0.032 0.000 0.955 23 T HN 0.051 nan 8.240 nan 0.000 0.471 24 P HA 0.072 nan 4.420 nan 0.000 0.267 24 P C -0.350 176.780 177.300 -0.284 0.000 1.195 24 P CA -0.166 62.758 63.100 -0.294 0.000 0.773 24 P CB 0.480 31.934 31.700 -0.410 0.000 0.837 25 R N 2.456 122.760 120.500 -0.326 0.000 2.713 25 R HA 0.290 4.630 4.340 0.000 0.000 0.282 25 R C -0.602 175.538 176.300 -0.268 0.000 1.472 25 R CA -0.537 55.439 56.100 -0.206 0.000 1.060 25 R CB -0.087 30.175 30.300 -0.063 0.000 1.237 25 R HN 0.374 nan 8.270 nan 0.000 0.484 26 F N 1.844 121.653 119.950 -0.235 0.000 2.589 26 F HA -0.062 4.465 4.527 0.000 0.000 0.352 26 F C 1.898 177.486 175.800 -0.352 0.000 1.168 26 F CA 0.591 58.348 58.000 -0.405 0.000 1.353 26 F CB 0.528 39.028 39.000 -0.833 0.000 1.116 26 F HN 0.535 nan 8.300 nan 0.000 0.608 27 N N -1.408 117.226 118.700 -0.110 0.000 2.184 27 N HA 0.206 4.946 4.740 0.000 0.000 0.206 27 N C -0.648 174.788 175.510 -0.124 0.000 1.151 27 N CA -0.213 52.787 53.050 -0.083 0.000 0.878 27 N CB 0.589 39.045 38.487 -0.051 0.000 1.014 27 N HN 0.309 nan 8.380 nan 0.000 0.512 28 S N -0.326 115.208 115.700 -0.276 0.000 2.564 28 S HA 0.515 4.985 4.470 0.000 0.000 0.274 28 S C -1.878 172.423 174.600 -0.498 0.000 1.124 28 S CA -0.711 57.346 58.200 -0.238 0.000 0.869 28 S CB 1.179 64.311 63.200 -0.113 0.000 1.105 28 S HN 0.317 nan 8.310 nan 0.000 0.472 29 W N 1.090 122.365 121.300 -0.043 0.000 3.032 29 W HA 0.502 5.162 4.660 0.000 0.000 0.335 29 W C -2.604 173.872 176.519 -0.073 0.000 1.154 29 W CA -1.788 55.505 57.345 -0.086 0.000 1.204 29 W CB 0.238 29.652 29.460 -0.076 0.000 1.416 29 W HN 0.433 nan 8.180 nan 0.000 0.521 30 P HA -0.013 nan 4.420 nan 0.000 0.271 30 P C -0.137 177.201 177.300 0.064 0.000 1.228 30 P CA 0.063 63.211 63.100 0.080 0.000 0.797 30 P CB 0.390 32.120 31.700 0.051 0.000 0.914 31 S N -0.424 115.293 115.700 0.028 0.000 2.586 31 S HA 0.209 4.679 4.470 0.000 0.000 0.274 31 S C -0.244 174.353 174.600 -0.004 0.000 1.281 31 S CA -0.860 57.348 58.200 0.014 0.000 1.035 31 S CB 0.424 63.628 63.200 0.006 0.000 0.962 31 S HN 0.288 nan 8.310 nan 0.000 0.512 32 D N 2.460 122.853 120.400 -0.012 0.000 2.348 32 D HA 0.141 4.781 4.640 0.000 0.000 0.259 32 D C 0.131 176.414 176.300 -0.028 0.000 1.296 32 D CA 0.288 54.272 54.000 -0.028 0.000 0.931 32 D CB 0.701 41.482 40.800 -0.031 0.000 1.067 32 D HN 0.593 nan 8.370 nan 0.000 0.503 33 D N 1.685 122.064 120.400 -0.034 0.000 2.949 33 D HA 0.085 4.725 4.640 0.000 0.000 0.247 33 D C 1.424 177.698 176.300 -0.043 0.000 1.552 33 D CA 0.013 53.993 54.000 -0.033 0.000 1.231 33 D CB 0.469 41.251 40.800 -0.030 0.000 0.990 33 D HN 0.369 nan 8.370 nan 0.000 0.270 34 G N 0.515 109.284 108.800 -0.052 0.000 2.679 34 G HA2 0.040 4.000 3.960 0.000 0.000 0.158 34 G HA3 0.040 4.000 3.960 0.000 0.000 0.158 34 G C 0.322 175.175 174.900 -0.079 0.000 1.702 34 G CA 0.017 45.080 45.100 -0.062 0.000 1.041 34 G HN 0.289 nan 8.290 nan 0.000 0.507 35 Q N 0.282 120.022 119.800 -0.099 0.000 2.407 35 Q HA 0.276 4.616 4.340 0.000 0.000 0.214 35 Q C -2.355 173.544 176.000 -0.168 0.000 1.043 35 Q CA -1.325 54.395 55.803 -0.137 0.000 0.983 35 Q CB 0.313 28.958 28.738 -0.155 0.000 1.211 35 Q HN 0.180 nan 8.270 nan 0.000 0.564 36 P HA 0.211 nan 4.420 nan 0.000 0.276 36 P C -0.892 176.251 177.300 -0.261 0.000 1.235 36 P CA 0.119 63.059 63.100 -0.265 0.000 0.772 36 P CB 0.836 32.309 31.700 -0.379 0.000 0.871 37 G N 1.120 109.924 108.800 0.007 0.000 2.646 37 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 37 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 37 G C -1.385 173.527 174.900 0.019 0.000 1.445 37 G CA -0.537 44.623 45.100 0.101 0.000 0.814 37 G HN 0.292 nan 8.290 nan 0.000 0.495 38 V N 0.351 120.257 119.914 -0.012 0.000 2.649 38 V HA 0.262 4.382 4.120 0.000 0.000 0.292 38 V C 0.533 176.609 176.094 -0.032 0.000 1.055 38 V CA -0.054 62.209 62.300 -0.061 0.000 1.023 38 V CB 1.466 33.254 31.823 -0.058 0.000 0.992 38 V HN 0.738 nan 8.190 nan 0.000 0.480 39 Q N 2.856 122.626 119.800 -0.051 0.000 2.735 39 Q HA 0.528 4.868 4.340 0.000 0.000 0.380 39 Q C 0.411 176.586 176.000 0.292 0.000 1.060 39 Q CA -0.053 55.781 55.803 0.052 0.000 1.025 39 Q CB 1.015 29.785 28.738 0.053 0.000 1.350 39 Q HN 1.003 nan 8.270 nan 0.000 0.424 40 G N 0.469 109.489 108.800 0.367 0.000 2.338 40 G HA2 0.467 4.427 3.960 0.000 0.000 0.295 40 G HA3 0.467 4.427 3.960 0.000 0.000 0.295 40 G C -2.223 173.098 174.900 0.701 0.000 1.461 40 G CA -0.597 44.842 45.100 0.564 0.000 0.817 40 G HN 0.100 nan 8.290 nan 0.000 0.556 41 F N -0.368 119.850 119.950 0.446 0.000 2.725 41 F HA 0.711 5.238 4.527 0.000 0.000 0.311 41 F C -0.690 175.284 175.800 0.291 0.000 1.121 41 F CA 0.006 58.191 58.000 0.307 0.000 0.978 41 F CB 1.280 40.418 39.000 0.230 0.000 1.274 41 F HN 1.312 nan 8.300 nan 0.000 0.440 42 A N 1.891 124.405 122.820 -0.510 0.000 2.386 42 A HA 1.037 5.357 4.320 0.000 0.000 0.308 42 A C -0.573 176.789 177.584 -0.369 0.000 1.128 42 A CA -0.247 51.622 52.037 -0.280 0.000 0.789 42 A CB 1.627 20.458 19.000 -0.281 0.000 1.325 42 A HN 1.696 nan 8.150 nan 0.000 0.437 43 G N -1.378 107.281 108.800 -0.235 0.000 2.649 43 G HA2 0.558 4.518 3.960 0.000 0.000 0.290 43 G HA3 0.558 4.518 3.960 0.000 0.000 0.290 43 G C -2.131 172.524 174.900 -0.407 0.000 1.426 43 G CA -0.441 44.541 45.100 -0.196 0.000 0.794 43 G HN 0.536 nan 8.290 nan 0.000 0.483 44 Y N 0.635 120.952 120.300 0.028 0.000 2.328 44 Y HA 0.475 5.025 4.550 0.000 0.000 0.336 44 Y C 0.782 176.660 175.900 -0.037 0.000 0.960 44 Y CA -0.751 57.362 58.100 0.022 0.000 1.134 44 Y CB 2.033 40.539 38.460 0.077 0.000 1.166 44 Y HN 0.508 nan 8.280 nan 0.000 0.464 45 K N 1.811 122.218 120.400 0.013 0.000 2.524 45 K HA 0.209 4.529 4.320 0.000 0.000 0.279 45 K C 0.363 176.711 176.600 -0.421 0.000 0.993 45 K CA 0.801 57.003 56.287 -0.142 0.000 1.030 45 K CB 0.502 32.936 32.500 -0.110 0.000 0.891 45 K HN 0.926 nan 8.250 nan 0.000 0.488 46 A N 3.302 125.693 122.820 -0.715 0.000 2.009 46 A HA 0.413 4.733 4.320 0.000 0.000 0.197 46 A C 0.655 177.560 177.584 -1.131 0.000 1.471 46 A CA 0.885 51.964 52.037 -1.597 0.000 0.973 46 A CB 0.486 18.633 19.000 -1.423 0.000 1.020 46 A HN 0.898 nan 8.150 nan 0.000 0.476 47 G N -1.313 107.103 108.800 -0.640 0.000 2.360 47 G HA2 0.446 4.406 3.960 0.000 0.000 0.276 47 G HA3 0.446 4.406 3.960 0.000 0.000 0.276 47 G C -1.556 173.353 174.900 0.015 0.000 1.256 47 G CA -0.440 44.566 45.100 -0.157 0.000 0.890 47 G HN 0.216 nan 8.290 nan 0.000 0.486 48 M N 1.277 121.010 119.600 0.222 0.000 2.271 48 M HA 0.523 5.003 4.480 0.000 0.000 0.285 48 M C -0.613 175.794 176.300 0.177 0.000 1.059 48 M CA -0.594 54.795 55.300 0.149 0.000 0.940 48 M CB 2.581 35.231 32.600 0.084 0.000 1.636 48 M HN 0.862 nan 8.290 nan 0.000 0.460 49 T N -2.001 112.637 114.554 0.141 0.000 2.864 49 T HA 0.711 5.061 4.350 0.000 0.000 0.289 49 T C -0.809 173.966 174.700 0.126 0.000 1.082 49 T CA -0.985 61.184 62.100 0.115 0.000 1.009 49 T CB 1.567 70.438 68.868 0.004 0.000 1.234 49 T HN 0.714 nan 8.240 nan 0.000 0.526 50 H N -1.100 117.952 119.070 -0.030 0.000 2.616 50 H HA 0.859 5.415 4.556 0.000 0.000 0.353 50 H C -1.302 173.982 175.328 -0.073 0.000 1.170 50 H CA -1.385 54.648 56.048 -0.025 0.000 1.212 50 H CB 1.343 31.106 29.762 0.001 0.000 1.653 50 H HN 0.583 nan 8.280 nan 0.000 0.537 51 V N 1.600 121.472 119.914 -0.071 0.000 2.925 51 V HA 0.358 4.478 4.120 0.000 0.000 0.311 51 V C -1.067 175.016 176.094 -0.019 0.000 1.104 51 V CA -0.788 61.415 62.300 -0.163 0.000 0.954 51 V CB 2.191 33.947 31.823 -0.112 0.000 1.022 51 V HN 0.656 nan 8.190 nan 0.000 0.427 52 V N 7.314 127.232 119.914 0.007 0.000 2.364 52 V HA 0.493 4.613 4.120 0.000 0.000 0.272 52 V C -0.197 175.938 176.094 0.068 0.000 1.036 52 V CA -0.318 62.040 62.300 0.097 0.000 0.880 52 V CB 0.953 32.888 31.823 0.186 0.000 0.991 52 V HN 0.644 nan 8.190 nan 0.000 0.460 53 L N 5.008 126.266 121.223 0.058 0.000 2.304 53 L HA 0.627 4.967 4.340 0.000 0.000 0.268 53 L C -0.038 176.858 176.870 0.044 0.000 1.010 53 L CA -0.490 54.377 54.840 0.044 0.000 0.813 53 L CB 1.989 44.068 42.059 0.034 0.000 1.315 53 L HN 0.341 nan 8.230 nan 0.000 0.445 54 V N 1.457 121.392 119.914 0.035 0.000 2.407 54 V HA 0.256 4.376 4.120 0.000 0.000 0.278 54 V C 0.344 176.456 176.094 0.030 0.000 1.037 54 V CA -0.950 61.369 62.300 0.032 0.000 0.900 54 V CB 1.103 32.942 31.823 0.027 0.000 0.983 54 V HN 0.669 nan 8.190 nan 0.000 0.459 55 N N 3.964 122.683 118.700 0.031 0.000 2.332 55 N HA -0.106 4.634 4.740 0.000 0.000 0.274 55 N C 0.745 176.272 175.510 0.029 0.000 1.351 55 N CA 0.485 53.554 53.050 0.032 0.000 0.875 55 N CB 0.591 39.097 38.487 0.031 0.000 1.140 55 N HN 0.803 nan 8.380 nan 0.000 0.489 56 D N 2.727 123.145 120.400 0.030 0.000 2.197 56 D HA -0.097 4.543 4.640 0.000 0.000 0.212 56 D C -0.123 176.198 176.300 0.035 0.000 0.963 56 D CA 0.379 54.396 54.000 0.028 0.000 0.864 56 D CB 0.128 40.941 40.800 0.022 0.000 1.009 56 D HN 0.664 nan 8.370 nan 0.000 0.479 57 E N 1.733 121.960 120.200 0.045 0.000 2.868 57 E HA -0.094 4.256 4.350 0.000 0.000 0.246 57 E C -1.572 175.051 176.600 0.038 0.000 0.962 57 E CA -0.852 55.579 56.400 0.050 0.000 0.955 57 E CB 1.110 30.844 29.700 0.056 0.000 0.903 57 E HN 0.176 nan 8.360 nan 0.000 0.524 58 P HA -0.097 nan 4.420 nan 0.000 0.229 58 P C 0.145 177.460 177.300 0.024 0.000 1.160 58 P CA 0.827 63.943 63.100 0.027 0.000 0.777 58 P CB 0.374 32.089 31.700 0.026 0.000 0.814 59 N N -0.456 118.260 118.700 0.026 0.000 2.280 59 N HA 0.010 4.750 4.740 0.000 0.000 0.192 59 N C 0.447 175.970 175.510 0.022 0.000 1.109 59 N CA 0.258 53.322 53.050 0.022 0.000 0.855 59 N CB 0.204 38.704 38.487 0.021 0.000 0.974 59 N HN 0.060 nan 8.380 nan 0.000 0.482 60 S N 1.775 117.490 115.700 0.025 0.000 2.465 60 S HA 0.261 4.731 4.470 0.000 0.000 0.279 60 S C -1.643 172.969 174.600 0.021 0.000 1.201 60 S CA -1.440 56.774 58.200 0.024 0.000 1.053 60 S CB 1.304 64.521 63.200 0.029 0.000 0.953 60 S HN -0.069 nan 8.310 nan 0.000 0.488 61 P HA -0.019 nan 4.420 nan 0.000 0.223 61 P C 0.681 177.991 177.300 0.017 0.000 1.144 61 P CA 0.892 64.002 63.100 0.016 0.000 0.783 61 P CB 0.117 31.826 31.700 0.014 0.000 0.771 62 R N -0.112 120.400 120.500 0.019 0.000 2.317 62 R HA 0.047 4.387 4.340 0.000 0.000 0.208 62 R C 0.654 176.967 176.300 0.022 0.000 0.914 62 R CA -0.112 56.000 56.100 0.020 0.000 1.060 62 R CB -0.321 29.993 30.300 0.022 0.000 1.015 62 R HN 0.413 nan 8.270 nan 0.000 0.498 63 E N 0.523 120.736 120.200 0.022 0.000 2.652 63 E HA -0.065 4.285 4.350 0.000 0.000 0.255 63 E C 0.668 177.280 176.600 0.021 0.000 0.952 63 E CA 0.858 57.272 56.400 0.023 0.000 0.947 63 E CB 0.270 29.984 29.700 0.022 0.000 0.912 63 E HN 0.272 nan 8.360 nan 0.000 0.489 64 G N 3.431 112.244 108.800 0.022 0.000 2.259 64 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 64 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 64 G C 0.282 175.195 174.900 0.021 0.000 1.001 64 G CA 0.103 45.215 45.100 0.020 0.000 0.627 64 G HN 0.519 nan 8.290 nan 0.000 0.501 65 M N 1.197 120.810 119.600 0.023 0.000 2.283 65 M HA 0.405 4.885 4.480 0.000 0.000 0.314 65 M C 0.689 177.007 176.300 0.030 0.000 1.153 65 M CA -0.541 54.773 55.300 0.025 0.000 1.084 65 M CB 0.480 33.093 32.600 0.023 0.000 1.468 65 M HN 0.082 nan 8.290 nan 0.000 0.474 66 E N 1.699 121.919 120.200 0.033 0.000 2.428 66 E HA 0.077 4.427 4.350 0.000 0.000 0.257 66 E C -0.746 175.882 176.600 0.046 0.000 1.197 66 E CA 0.407 56.833 56.400 0.042 0.000 0.974 66 E CB 0.584 30.310 29.700 0.043 0.000 0.976 66 E HN 0.512 nan 8.360 nan 0.000 0.463 67 E N 0.152 120.387 120.200 0.057 0.000 3.397 67 E HA 0.078 4.428 4.350 0.000 0.000 0.380 67 E C -1.606 175.039 176.600 0.076 0.000 0.989 67 E CA -0.085 56.350 56.400 0.059 0.000 0.783 67 E CB 0.757 30.486 29.700 0.049 0.000 1.334 67 E HN 0.258 nan 8.360 nan 0.000 0.457 68 T N 2.496 117.105 114.554 0.092 0.000 2.869 68 T HA 0.432 4.782 4.350 0.000 0.000 0.295 68 T C -0.365 174.398 174.700 0.106 0.000 0.987 68 T CA -0.222 61.955 62.100 0.129 0.000 1.109 68 T CB 1.033 70.008 68.868 0.179 0.000 0.932 68 T HN 0.188 nan 8.240 nan 0.000 0.518 69 V N 5.927 125.907 119.914 0.110 0.000 2.789 69 V HA 0.428 4.548 4.120 0.000 0.000 0.311 69 V C -2.396 173.760 176.094 0.103 0.000 1.073 69 V CA -2.339 60.014 62.300 0.087 0.000 0.921 69 V CB 2.152 34.013 31.823 0.064 0.000 1.009 69 V HN 0.654 nan 8.190 nan 0.000 0.426 70 P HA 0.457 nan 4.420 nan 0.000 0.274 70 P C -1.289 176.052 177.300 0.067 0.000 1.231 70 P CA -0.218 62.933 63.100 0.085 0.000 0.790 70 P CB 0.883 32.617 31.700 0.057 0.000 0.951 71 V N 1.730 121.682 119.914 0.064 0.000 2.737 71 V HA 0.170 4.290 4.120 0.000 0.000 0.298 71 V C -0.446 175.671 176.094 0.039 0.000 1.163 71 V CA -0.457 61.871 62.300 0.046 0.000 0.925 71 V CB 2.211 34.052 31.823 0.030 0.000 1.037 71 V HN 0.420 nan 8.190 nan 0.000 0.433 72 T N 4.626 119.197 114.554 0.028 0.000 2.761 72 T HA 0.410 4.760 4.350 0.000 0.000 0.296 72 T C 0.108 174.791 174.700 -0.027 0.000 0.934 72 T CA -0.111 61.989 62.100 -0.001 0.000 1.091 72 T CB 1.010 69.872 68.868 -0.011 0.000 0.896 72 T HN 0.400 nan 8.240 nan 0.000 0.515 73 V N 5.664 125.519 119.914 -0.099 0.000 2.686 73 V HA 0.412 4.532 4.120 0.000 0.000 0.295 73 V C 0.319 176.295 176.094 -0.197 0.000 1.055 73 V CA -0.356 61.842 62.300 -0.170 0.000 1.050 73 V CB 0.699 32.318 31.823 -0.340 0.000 0.984 73 V HN 0.763 nan 8.190 nan 0.000 0.482 74 I N 3.184 123.712 120.570 -0.070 0.000 2.534 74 I HA 0.304 4.474 4.170 0.000 0.000 0.286 74 I C -0.167 175.990 176.117 0.066 0.000 1.094 74 I CA -0.447 60.846 61.300 -0.012 0.000 1.055 74 I CB 2.058 40.135 38.000 0.127 0.000 1.225 74 I HN 0.641 nan 8.210 nan 0.000 0.435 75 E N 4.480 124.723 120.200 0.071 0.000 2.299 75 E HA 0.169 4.519 4.350 0.000 0.000 0.272 75 E C 0.035 176.731 176.600 0.160 0.000 1.043 75 E CA 0.024 56.515 56.400 0.151 0.000 0.895 75 E CB 0.851 30.664 29.700 0.189 0.000 1.011 75 E HN 0.587 nan 8.360 nan 0.000 0.432 76 T N 0.447 115.080 114.554 0.132 0.000 3.532 76 T HA 0.302 4.652 4.350 0.000 0.000 0.241 76 T C -2.534 172.267 174.700 0.169 0.000 1.238 76 T CA -2.043 60.132 62.100 0.124 0.000 1.405 76 T CB 0.283 69.224 68.868 0.122 0.000 0.971 76 T HN 0.088 nan 8.240 nan 0.000 0.640 77 P HA 0.181 nan 4.420 nan 0.000 0.271 77 P C -2.519 174.866 177.300 0.142 0.000 1.233 77 P CA -0.833 62.331 63.100 0.107 0.000 0.795 77 P CB -0.373 31.377 31.700 0.083 0.000 0.936 78 P HA 0.091 nan 4.420 nan 0.000 0.268 78 P C -0.150 177.131 177.300 -0.032 0.000 1.205 78 P CA 0.836 63.998 63.100 0.105 0.000 0.771 78 P CB 0.265 31.981 31.700 0.027 0.000 0.858 79 M N 2.662 122.161 119.600 -0.169 0.000 2.686 79 M HA 0.479 4.959 4.480 0.000 0.000 0.262 79 M C 0.404 176.543 176.300 -0.269 0.000 1.139 79 M CA -0.587 54.509 55.300 -0.340 0.000 0.928 79 M CB 1.196 33.531 32.600 -0.443 0.000 1.482 79 M HN 0.148 nan 8.290 nan 0.000 0.545 80 R N 0.051 120.449 120.500 -0.170 0.000 2.510 80 R HA 0.455 4.795 4.340 0.000 0.000 0.294 80 R C -1.281 175.107 176.300 0.147 0.000 1.056 80 R CA -0.517 55.606 56.100 0.039 0.000 0.918 80 R CB 1.754 31.994 30.300 -0.100 0.000 1.187 80 R HN 0.789 nan 8.270 nan 0.000 0.437 81 A N 3.214 126.138 122.820 0.174 0.000 2.475 81 A HA 0.170 4.490 4.320 0.000 0.000 0.293 81 A C 1.115 178.687 177.584 -0.021 0.000 1.252 81 A CA -0.260 51.760 52.037 -0.028 0.000 0.920 81 A CB 0.148 19.013 19.000 -0.225 0.000 1.125 81 A HN 0.576 nan 8.150 nan 0.000 0.528 82 V N 1.707 121.617 119.914 -0.007 0.000 2.788 82 V HA 0.256 4.376 4.120 0.000 0.000 0.251 82 V C 1.278 177.168 176.094 -0.341 0.000 1.068 82 V CA 1.817 64.114 62.300 -0.005 0.000 1.090 82 V CB -0.931 31.008 31.823 0.194 0.000 0.710 82 V HN 1.073 nan 8.190 nan 0.000 0.467 83 A N -0.576 121.904 122.820 -0.565 0.000 2.599 83 A HA 0.709 5.029 4.320 0.000 0.000 0.290 83 A C -1.895 175.415 177.584 -0.457 0.000 1.101 83 A CA -0.361 51.199 52.037 -0.795 0.000 0.674 83 A CB 1.712 19.448 19.000 -2.106 0.000 1.277 83 A HN -0.006 nan 8.150 nan 0.000 0.419 84 L N 1.157 122.184 121.223 -0.328 0.000 2.349 84 L HA 0.684 5.024 4.340 0.000 0.000 0.278 84 L C -0.314 176.489 176.870 -0.112 0.000 0.996 84 L CA -0.332 54.403 54.840 -0.175 0.000 0.825 84 L CB 1.279 43.272 42.059 -0.110 0.000 1.243 84 L HN 0.969 nan 8.230 nan 0.000 0.412 85 R N 4.103 124.554 120.500 -0.081 0.000 2.460 85 R HA 0.800 5.140 4.340 0.000 0.000 0.303 85 R C -1.130 175.146 176.300 -0.040 0.000 0.968 85 R CA -0.380 55.681 56.100 -0.065 0.000 0.889 85 R CB 1.736 31.988 30.300 -0.080 0.000 1.123 85 R HN 0.789 nan 8.270 nan 0.000 0.455 86 A N 3.933 126.702 122.820 -0.086 0.000 2.342 86 A HA 0.541 4.861 4.320 0.000 0.000 0.323 86 A C -1.658 175.859 177.584 -0.112 0.000 1.125 86 A CA -0.554 51.474 52.037 -0.014 0.000 0.785 86 A CB 0.740 19.748 19.000 0.013 0.000 1.221 86 A HN 0.701 nan 8.150 nan 0.000 0.463 87 Y N 0.413 120.727 120.300 0.023 0.000 2.496 87 Y HA 0.516 5.066 4.550 0.000 0.000 0.331 87 Y C 0.592 176.517 175.900 0.041 0.000 1.140 87 Y CA -0.507 57.615 58.100 0.036 0.000 1.166 87 Y CB 1.727 40.208 38.460 0.034 0.000 1.249 87 Y HN 0.780 nan 8.280 nan 0.000 0.479 88 E N 0.491 120.814 120.200 0.205 0.000 2.234 88 E HA 0.319 4.669 4.350 0.000 0.000 0.266 88 E C -1.670 175.015 176.600 0.141 0.000 0.877 88 E CA -1.031 55.454 56.400 0.140 0.000 0.758 88 E CB 1.443 31.203 29.700 0.099 0.000 1.170 88 E HN 0.392 nan 8.360 nan 0.000 0.415 89 D N 3.603 124.069 120.400 0.110 0.000 2.346 89 D HA 0.088 4.728 4.640 0.000 0.000 0.260 89 D C -0.314 176.038 176.300 0.087 0.000 1.252 89 D CA 0.499 54.553 54.000 0.090 0.000 0.895 89 D CB 1.211 42.049 40.800 0.064 0.000 1.097 89 D HN 0.589 nan 8.370 nan 0.000 0.489 90 T N -0.551 114.065 114.554 0.103 0.000 2.908 90 T HA 0.441 4.791 4.350 0.000 0.000 0.290 90 T C -2.296 172.448 174.700 0.073 0.000 1.034 90 T CA -2.154 60.019 62.100 0.122 0.000 1.010 90 T CB 2.197 71.186 68.868 0.201 0.000 1.068 90 T HN -0.159 nan 8.240 nan 0.000 0.481 91 P HA 0.076 nan 4.420 nan 0.000 0.249 91 P C -0.522 176.424 177.300 -0.590 0.000 1.227 91 P CA 0.701 63.642 63.100 -0.265 0.000 0.753 91 P CB -0.409 31.101 31.700 -0.316 0.000 0.966 92 Y N -2.310 118.011 120.300 0.035 0.000 2.675 92 Y HA 0.448 4.998 4.550 0.000 0.000 0.248 92 Y C 1.529 177.455 175.900 0.043 0.000 1.161 92 Y CA 0.216 58.338 58.100 0.036 0.000 1.203 92 Y CB 0.556 39.038 38.460 0.037 0.000 1.262 92 Y HN -0.029 nan 8.280 nan 0.000 0.544 93 G N 0.495 109.364 108.800 0.116 0.000 2.384 93 G HA2 -0.116 3.844 3.960 0.000 0.000 0.204 93 G HA3 -0.116 3.844 3.960 0.000 0.000 0.204 93 G C -1.121 173.853 174.900 0.123 0.000 1.237 93 G CA -1.114 44.046 45.100 0.100 0.000 1.060 93 G HN 0.029 nan 8.290 nan 0.000 0.514 94 Q N 0.188 120.063 119.800 0.125 0.000 2.230 94 Q HA 0.715 5.055 4.340 0.000 0.000 0.253 94 Q C 0.078 176.241 176.000 0.273 0.000 0.919 94 Q CA -0.383 55.527 55.803 0.178 0.000 0.908 94 Q CB 1.727 30.519 28.738 0.089 0.000 1.245 94 Q HN 0.530 nan 8.270 nan 0.000 0.437 95 R N 1.672 122.365 120.500 0.322 0.000 2.725 95 R HA 0.467 4.807 4.340 0.000 0.000 0.277 95 R C -2.753 173.610 176.300 0.106 0.000 0.987 95 R CA -2.289 53.952 56.100 0.234 0.000 0.901 95 R CB 1.568 31.948 30.300 0.132 0.000 1.207 95 R HN 0.391 nan 8.270 nan 0.000 0.463 96 P HA 0.031 nan 4.420 nan 0.000 0.269 96 P C -0.220 176.973 177.300 -0.179 0.000 1.209 96 P CA 0.018 62.863 63.100 -0.425 0.000 0.776 96 P CB 0.849 32.382 31.700 -0.279 0.000 0.876 97 L N 1.585 122.703 121.223 -0.174 0.000 2.630 97 L HA 0.278 4.618 4.340 0.000 0.000 0.180 97 L C 0.231 177.085 176.870 -0.027 0.000 1.221 97 L CA 1.007 55.816 54.840 -0.052 0.000 0.853 97 L CB 0.340 42.391 42.059 -0.013 0.000 1.172 97 L HN 0.373 nan 8.230 nan 0.000 0.508 98 T N -0.979 113.565 114.554 -0.017 0.000 2.787 98 T HA 0.459 4.809 4.350 0.000 0.000 0.297 98 T C -1.608 173.135 174.700 0.071 0.000 1.221 98 T CA -0.687 61.440 62.100 0.046 0.000 1.006 98 T CB 2.335 71.243 68.868 0.068 0.000 1.328 98 T HN 0.083 nan 8.240 nan 0.000 0.509 99 E N 0.133 120.443 120.200 0.183 0.000 2.340 99 E HA 0.616 4.966 4.350 0.000 0.000 0.273 99 E C -1.511 175.333 176.600 0.407 0.000 0.891 99 E CA -0.876 55.669 56.400 0.241 0.000 0.757 99 E CB 2.648 32.575 29.700 0.378 0.000 1.231 99 E HN 0.240 nan 8.360 nan 0.000 0.439 100 V N 2.784 122.855 119.914 0.261 0.000 2.334 100 V HA 0.335 4.455 4.120 0.000 0.000 0.281 100 V C -0.865 175.389 176.094 0.266 0.000 1.016 100 V CA -0.577 61.927 62.300 0.340 0.000 0.832 100 V CB -0.006 31.890 31.823 0.122 0.000 0.999 100 V HN 0.611 nan 8.190 nan 0.000 0.439 101 W N 2.697 124.198 121.300 0.334 0.000 2.901 101 W HA 0.747 5.407 4.660 0.000 0.000 0.436 101 W C 0.894 177.516 176.519 0.172 0.000 1.613 101 W CA -0.125 57.327 57.345 0.178 0.000 1.538 101 W CB 0.716 30.189 29.460 0.021 0.000 1.983 101 W HN 0.581 nan 8.180 nan 0.000 0.692 102 T N -3.297 111.474 114.554 0.362 0.000 2.676 102 T HA 0.396 4.746 4.350 0.000 0.000 0.269 102 T C -0.187 174.371 174.700 -0.236 0.000 0.952 102 T CA -0.490 61.614 62.100 0.006 0.000 1.040 102 T CB 1.594 70.367 68.868 -0.158 0.000 1.352 102 T HN 0.367 nan 8.240 nan 0.000 0.554 103 D N -0.382 119.784 120.400 -0.390 0.000 2.716 103 D HA 0.116 4.756 4.640 0.000 0.000 0.273 103 D C 0.013 175.951 176.300 -0.602 0.000 1.024 103 D CA 0.149 53.934 54.000 -0.359 0.000 0.944 103 D CB 0.224 40.961 40.800 -0.106 0.000 1.186 103 D HN 0.650 nan 8.370 nan 0.000 0.485 104 E N 0.677 120.606 120.200 -0.452 0.000 2.265 104 E HA 0.306 4.656 4.350 0.000 0.000 0.272 104 E C -0.736 175.634 176.600 -0.383 0.000 1.067 104 E CA 0.194 56.428 56.400 -0.276 0.000 0.900 104 E CB 0.607 30.237 29.700 -0.117 0.000 1.017 104 E HN 0.064 nan 8.360 nan 0.000 0.431 105 F N 0.447 120.464 119.950 0.111 0.000 2.598 105 F HA 0.211 4.738 4.527 0.000 0.000 0.327 105 F C 0.709 176.592 175.800 0.137 0.000 1.057 105 F CA -1.183 56.906 58.000 0.149 0.000 0.957 105 F CB 1.160 40.233 39.000 0.120 0.000 1.278 105 F HN 0.446 nan 8.300 nan 0.000 0.484 106 H N 0.696 119.969 119.070 0.337 0.000 2.707 106 H HA 0.031 4.587 4.556 0.000 0.000 0.359 106 H C 1.164 176.583 175.328 0.152 0.000 1.113 106 H CA 0.607 56.791 56.048 0.226 0.000 1.422 106 H CB 1.721 31.651 29.762 0.280 0.000 1.443 106 H HN 0.788 nan 8.280 nan 0.000 0.591 107 S N 2.912 118.135 115.700 -0.796 0.000 2.428 107 S HA -0.208 4.263 4.470 0.000 0.000 0.240 107 S C 0.568 175.081 174.600 -0.144 0.000 1.036 107 S CA 1.738 59.687 58.200 -0.419 0.000 1.009 107 S CB -0.087 62.860 63.200 -0.421 0.000 0.803 107 S HN 0.792 nan 8.310 nan 0.000 0.486 108 E N -0.110 120.145 120.200 0.093 0.000 3.858 108 E HA 0.340 4.690 4.350 0.000 0.000 0.208 108 E C 0.077 176.797 176.600 0.199 0.000 1.041 108 E CA -0.184 56.342 56.400 0.209 0.000 1.368 108 E CB 0.813 30.653 29.700 0.233 0.000 1.176 108 E HN 0.321 nan 8.360 nan 0.000 0.448 109 L N 1.313 122.613 121.223 0.128 0.000 2.529 109 L HA 0.052 4.392 4.340 0.000 0.000 0.223 109 L C 1.404 178.229 176.870 -0.074 0.000 1.113 109 L CA 1.118 55.936 54.840 -0.036 0.000 0.861 109 L CB 0.347 42.349 42.059 -0.096 0.000 1.012 109 L HN 0.139 nan 8.230 nan 0.000 0.461 110 D N -1.303 119.067 120.400 -0.050 0.000 2.324 110 D HA -0.116 4.524 4.640 0.000 0.000 0.235 110 D C 1.499 177.773 176.300 -0.043 0.000 1.095 110 D CA 0.097 54.054 54.000 -0.071 0.000 0.871 110 D CB -0.021 40.741 40.800 -0.063 0.000 0.906 110 D HN 0.375 nan 8.370 nan 0.000 0.522 111 R N -0.365 120.120 120.500 -0.025 0.000 2.223 111 R HA 0.101 4.441 4.340 0.000 0.000 0.198 111 R C 1.301 177.591 176.300 -0.017 0.000 0.984 111 R CA 0.748 56.840 56.100 -0.013 0.000 1.018 111 R CB 0.481 30.784 30.300 0.006 0.000 0.945 111 R HN 0.122 nan 8.270 nan 0.000 0.479 112 T N 0.008 114.545 114.554 -0.028 0.000 3.138 112 T HA 0.263 4.613 4.350 0.000 0.000 0.245 112 T C 0.660 175.338 174.700 -0.036 0.000 0.982 112 T CA 0.108 62.195 62.100 -0.021 0.000 1.134 112 T CB 0.335 69.199 68.868 -0.008 0.000 1.032 112 T HN -0.088 nan 8.240 nan 0.000 0.442 113 L N 1.166 122.351 121.223 -0.063 0.000 2.416 113 L HA 0.534 4.874 4.340 0.000 0.000 0.263 113 L C -0.281 176.509 176.870 -0.133 0.000 1.065 113 L CA -0.890 53.895 54.840 -0.092 0.000 0.798 113 L CB 0.573 42.568 42.059 -0.107 0.000 1.267 113 L HN -0.025 nan 8.230 nan 0.000 0.467 114 D N 0.991 121.288 120.400 -0.171 0.000 2.622 114 D HA 0.196 4.836 4.640 0.000 0.000 0.262 114 D C -0.459 175.670 176.300 -0.285 0.000 1.189 114 D CA -0.177 53.712 54.000 -0.185 0.000 0.985 114 D CB 0.995 41.704 40.800 -0.152 0.000 0.994 114 D HN 0.087 nan 8.370 nan 0.000 0.513 115 V N 3.084 122.792 119.914 -0.344 0.000 2.800 115 V HA -0.135 3.985 4.120 0.000 0.000 0.299 115 V C -1.712 174.112 176.094 -0.450 0.000 1.151 115 V CA -0.384 61.576 62.300 -0.566 0.000 1.297 115 V CB -0.468 31.026 31.823 -0.548 0.000 0.835 115 V HN 0.291 nan 8.190 nan 0.000 0.484 116 P HA 0.103 nan 4.420 nan 0.000 0.265 116 P C 0.550 177.834 177.300 -0.027 0.000 1.193 116 P CA 0.159 63.106 63.100 -0.256 0.000 0.765 116 P CB 0.563 32.091 31.700 -0.286 0.000 0.823 117 E N 0.526 120.716 120.200 -0.016 0.000 2.399 117 E HA 0.061 4.411 4.350 0.000 0.000 0.205 117 E C -0.372 176.265 176.600 0.062 0.000 0.906 117 E CA 0.374 56.797 56.400 0.039 0.000 0.998 117 E CB 0.478 30.180 29.700 0.004 0.000 1.002 117 E HN 0.487 nan 8.360 nan 0.000 0.501 118 D N 0.283 120.714 120.400 0.051 0.000 2.386 118 D HA 0.192 4.832 4.640 0.000 0.000 0.247 118 D C -1.432 174.940 176.300 0.120 0.000 1.336 118 D CA -0.238 53.804 54.000 0.072 0.000 0.976 118 D CB 1.273 42.096 40.800 0.037 0.000 1.257 118 D HN 0.022 nan 8.370 nan 0.000 0.570 119 H N 0.606 119.691 119.070 0.025 0.000 2.690 119 H HA 0.363 4.919 4.556 0.000 0.000 0.368 119 H C -1.479 173.876 175.328 0.045 0.000 1.150 119 H CA -0.604 55.461 56.048 0.029 0.000 1.174 119 H CB 1.852 31.653 29.762 0.065 0.000 1.684 119 H HN 0.043 nan 8.280 nan 0.000 0.538 120 D N 4.973 125.135 120.400 -0.396 0.000 2.458 120 D HA 0.219 4.859 4.640 0.000 0.000 0.258 120 D C -1.968 174.042 176.300 -0.482 0.000 1.134 120 D CA -2.003 51.807 54.000 -0.316 0.000 0.915 120 D CB 1.457 42.172 40.800 -0.142 0.000 1.028 120 D HN 0.367 nan 8.370 nan 0.000 0.508 121 P HA -0.111 nan 4.420 nan 0.000 0.213 121 P C 0.613 177.854 177.300 -0.099 0.000 1.170 121 P CA 1.123 64.097 63.100 -0.211 0.000 0.898 121 P CB 0.401 32.066 31.700 -0.058 0.000 0.787 122 D N -0.448 119.909 120.400 -0.072 0.000 2.158 122 D HA -0.192 4.448 4.640 0.000 0.000 0.197 122 D C 1.957 178.237 176.300 -0.033 0.000 0.995 122 D CA 1.675 55.652 54.000 -0.038 0.000 0.846 122 D CB -0.833 39.949 40.800 -0.030 0.000 0.941 122 D HN 0.124 nan 8.370 nan 0.000 0.456 123 A N 0.912 123.701 122.820 -0.051 0.000 1.855 123 A HA 0.054 4.374 4.320 0.000 0.000 0.215 123 A C 2.305 179.882 177.584 -0.011 0.000 1.191 123 A CA 2.008 54.027 52.037 -0.030 0.000 0.613 123 A CB -1.113 17.864 19.000 -0.038 0.000 0.829 123 A HN 0.238 nan 8.150 nan 0.000 0.442 124 A N -0.242 122.568 122.820 -0.017 0.000 1.851 124 A HA -0.257 4.063 4.320 0.000 0.000 0.216 124 A C 2.058 179.661 177.584 0.032 0.000 1.195 124 A CA 2.065 54.122 52.037 0.035 0.000 0.622 124 A CB -0.837 18.219 19.000 0.093 0.000 0.831 124 A HN 0.683 nan 8.150 nan 0.000 0.444 125 E N -0.359 119.853 120.200 0.020 0.000 2.114 125 E HA -0.304 4.046 4.350 0.000 0.000 0.199 125 E C 2.001 178.613 176.600 0.020 0.000 1.008 125 E CA 1.722 58.133 56.400 0.019 0.000 0.810 125 E CB -0.169 29.536 29.700 0.008 0.000 0.739 125 E HN 0.781 nan 8.360 nan 0.000 0.456 126 E N 0.313 120.522 120.200 0.014 0.000 2.006 126 E HA -0.284 4.066 4.350 0.000 0.000 0.192 126 E C 2.234 178.850 176.600 0.027 0.000 0.993 126 E CA 1.385 57.796 56.400 0.018 0.000 0.808 126 E CB -0.180 29.526 29.700 0.009 0.000 0.764 126 E HN 0.286 nan 8.360 nan 0.000 0.449 127 Q N 0.261 120.077 119.800 0.025 0.000 2.268 127 Q HA -0.212 4.128 4.340 0.000 0.000 0.210 127 Q C 2.020 178.044 176.000 0.040 0.000 0.988 127 Q CA 1.710 57.531 55.803 0.031 0.000 0.883 127 Q CB -0.105 28.651 28.738 0.030 0.000 0.911 127 Q HN 0.431 nan 8.270 nan 0.000 0.430 128 I N -0.452 120.143 120.570 0.042 0.000 2.188 128 I HA -0.251 3.919 4.170 0.000 0.000 0.237 128 I C 2.477 178.639 176.117 0.074 0.000 1.073 128 I CA 1.038 62.368 61.300 0.050 0.000 1.359 128 I CB -0.306 37.715 38.000 0.036 0.000 1.083 128 I HN 0.173 nan 8.210 nan 0.000 0.412 129 R N 0.926 121.468 120.500 0.070 0.000 2.096 129 R HA -0.205 4.135 4.340 0.000 0.000 0.240 129 R C 1.883 178.247 176.300 0.106 0.000 1.139 129 R CA 1.873 58.036 56.100 0.106 0.000 0.952 129 R CB -0.619 29.726 30.300 0.075 0.000 0.854 129 R HN 0.441 nan 8.270 nan 0.000 0.436 130 D N 0.527 120.964 120.400 0.062 0.000 2.182 130 D HA -0.147 4.493 4.640 0.000 0.000 0.201 130 D C 1.762 178.091 176.300 0.048 0.000 0.986 130 D CA 1.434 55.459 54.000 0.042 0.000 0.847 130 D CB -0.121 40.697 40.800 0.030 0.000 0.942 130 D HN 0.302 nan 8.370 nan 0.000 0.467 131 A N 0.455 123.317 122.820 0.070 0.000 1.969 131 A HA -0.205 4.115 4.320 0.000 0.000 0.218 131 A C 2.004 179.654 177.584 0.110 0.000 1.169 131 A CA 1.585 53.668 52.037 0.076 0.000 0.635 131 A CB -0.631 18.416 19.000 0.078 0.000 0.810 131 A HN 0.257 nan 8.150 nan 0.000 0.445 132 H N 0.051 119.133 119.070 0.020 0.000 2.363 132 H HA 0.023 4.579 4.556 0.000 0.000 0.301 132 H C 1.815 177.152 175.328 0.014 0.000 1.074 132 H CA 1.790 57.849 56.048 0.018 0.000 1.354 132 H CB -0.200 29.571 29.762 0.015 0.000 1.397 132 H HN 0.581 nan 8.280 nan 0.000 0.516 133 E N -0.126 119.998 120.200 -0.126 0.000 2.097 133 E HA -0.178 4.172 4.350 0.000 0.000 0.196 133 E C 2.003 178.524 176.600 -0.130 0.000 1.000 133 E CA 1.089 57.384 56.400 -0.175 0.000 0.804 133 E CB -0.155 29.506 29.700 -0.066 0.000 0.740 133 E HN 0.598 nan 8.360 nan 0.000 0.454 134 A N 0.054 122.839 122.820 -0.059 0.000 2.208 134 A HA 0.218 4.538 4.320 0.000 0.000 0.209 134 A C 1.686 179.257 177.584 -0.023 0.000 1.161 134 A CA 0.795 52.814 52.037 -0.030 0.000 0.782 134 A CB -0.249 18.750 19.000 -0.001 0.000 0.816 134 A HN 0.337 nan 8.150 nan 0.000 0.477 135 G N -0.354 108.428 108.800 -0.030 0.000 2.198 135 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 135 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 135 G C 0.211 175.140 174.900 0.048 0.000 1.025 135 G CA 0.548 45.654 45.100 0.011 0.000 0.769 135 G HN 0.483 nan 8.290 nan 0.000 0.507 136 D N -0.868 119.568 120.400 0.060 0.000 2.369 136 D HA 0.106 4.746 4.640 0.000 0.000 0.211 136 D C 1.343 177.695 176.300 0.088 0.000 1.077 136 D CA -0.332 53.708 54.000 0.065 0.000 0.842 136 D CB 0.414 41.249 40.800 0.059 0.000 0.947 136 D HN 0.436 nan 8.370 nan 0.000 0.509 137 L N 1.945 123.234 121.223 0.110 0.000 2.584 137 L HA 0.250 4.590 4.340 0.000 0.000 0.272 137 L C 0.707 177.639 176.870 0.103 0.000 1.195 137 L CA 0.280 55.191 54.840 0.119 0.000 0.920 137 L CB 0.474 42.624 42.059 0.152 0.000 1.173 137 L HN -0.106 nan 8.230 nan 0.000 0.489 138 G N 3.909 112.782 108.800 0.120 0.000 2.502 138 G HA2 0.286 4.246 3.960 0.000 0.000 0.305 138 G HA3 0.286 4.246 3.960 0.000 0.000 0.305 138 G C -0.770 174.174 174.900 0.074 0.000 1.190 138 G CA -0.311 44.849 45.100 0.100 0.000 0.933 138 G HN 0.872 nan 8.290 nan 0.000 0.503 139 D N -0.766 119.629 120.400 -0.008 0.000 2.505 139 D HA -0.104 4.536 4.640 0.000 0.000 0.229 139 D C -0.196 176.104 176.300 -0.001 0.000 1.215 139 D CA 0.576 54.542 54.000 -0.058 0.000 0.880 139 D CB 0.620 41.332 40.800 -0.147 0.000 1.228 139 D HN 0.143 nan 8.370 nan 0.000 0.497 140 L N 0.806 122.003 121.223 -0.043 0.000 2.329 140 L HA 0.545 4.885 4.340 0.000 0.000 0.279 140 L C 0.661 177.479 176.870 -0.086 0.000 1.014 140 L CA -0.882 53.953 54.840 -0.010 0.000 0.814 140 L CB 1.483 43.517 42.059 -0.042 0.000 1.257 140 L HN 0.345 nan 8.230 nan 0.000 0.424 141 R N 3.256 123.744 120.500 -0.021 0.000 2.808 141 R HA 0.748 5.088 4.340 0.000 0.000 0.272 141 R C -1.525 174.726 176.300 -0.081 0.000 0.995 141 R CA -0.988 55.054 56.100 -0.096 0.000 0.917 141 R CB 2.453 32.731 30.300 -0.037 0.000 1.217 141 R HN 0.439 nan 8.270 nan 0.000 0.471 142 L N 2.414 123.564 121.223 -0.122 0.000 2.341 142 L HA 0.473 4.813 4.340 0.000 0.000 0.278 142 L C -0.204 176.603 176.870 -0.105 0.000 1.005 142 L CA -1.149 53.606 54.840 -0.143 0.000 0.818 142 L CB 1.564 43.516 42.059 -0.178 0.000 1.259 142 L HN 0.350 nan 8.230 nan 0.000 0.418 143 I N 2.148 122.620 120.570 -0.164 0.000 2.588 143 I HA 0.199 4.369 4.170 0.000 0.000 0.283 143 I C 0.489 176.574 176.117 -0.053 0.000 1.119 143 I CA 0.596 61.833 61.300 -0.105 0.000 1.419 143 I CB 0.993 38.853 38.000 -0.234 0.000 1.394 143 I HN 0.642 nan 8.210 nan 0.000 0.562 144 T N 5.755 120.343 114.554 0.058 0.000 2.906 144 T HA 0.573 4.923 4.350 0.000 0.000 0.295 144 T C -0.574 174.232 174.700 0.177 0.000 1.075 144 T CA -0.567 61.599 62.100 0.110 0.000 1.005 144 T CB 2.421 71.368 68.868 0.131 0.000 1.136 144 T HN 0.742 nan 8.240 nan 0.000 0.498 145 H N -0.796 118.327 119.070 0.089 0.000 3.046 145 H HA 0.597 5.153 4.556 0.000 0.000 0.361 145 H C -1.094 174.247 175.328 0.022 0.000 1.235 145 H CA -0.833 55.252 56.048 0.060 0.000 1.146 145 H CB 1.276 31.085 29.762 0.080 0.000 1.859 145 H HN 0.738 nan 8.280 nan 0.000 0.548 146 T N -0.633 113.959 114.554 0.063 0.000 2.927 146 T HA 0.475 4.825 4.350 0.000 0.000 0.281 146 T C 0.086 174.852 174.700 0.111 0.000 0.998 146 T CA -0.774 61.330 62.100 0.007 0.000 1.019 146 T CB 1.376 70.309 68.868 0.108 0.000 1.061 146 T HN 0.343 nan 8.240 nan 0.000 0.518 147 V N 3.363 123.289 119.914 0.020 0.000 2.233 147 V HA 0.267 4.387 4.120 0.000 0.000 0.261 147 V C -1.741 174.322 176.094 -0.052 0.000 1.076 147 V CA -1.571 60.687 62.300 -0.071 0.000 1.001 147 V CB 0.338 32.071 31.823 -0.149 0.000 1.206 147 V HN 0.738 nan 8.190 nan 0.000 0.468 148 P HA -0.194 nan 4.420 nan 0.000 0.217 148 P C 1.371 178.572 177.300 -0.165 0.000 1.148 148 P CA 1.303 64.256 63.100 -0.246 0.000 0.834 148 P CB 0.338 31.895 31.700 -0.238 0.000 0.783 149 D N -0.899 119.450 120.400 -0.085 0.000 2.263 149 D HA -0.122 4.518 4.640 0.000 0.000 0.208 149 D C 1.733 178.024 176.300 -0.014 0.000 0.971 149 D CA 1.070 55.053 54.000 -0.028 0.000 0.867 149 D CB -0.413 40.418 40.800 0.052 0.000 0.929 149 D HN 0.044 nan 8.370 nan 0.000 0.492 150 A N -0.508 122.300 122.820 -0.019 0.000 2.169 150 A HA 0.187 4.507 4.320 0.000 0.000 0.212 150 A C 0.672 178.252 177.584 -0.007 0.000 1.153 150 A CA 0.089 52.131 52.037 0.008 0.000 0.756 150 A CB 0.441 19.456 19.000 0.025 0.000 0.813 150 A HN 0.098 nan 8.150 nan 0.000 0.471 151 V N 1.173 121.055 119.914 -0.054 0.000 2.277 151 V HA 0.185 4.305 4.120 0.000 0.000 0.269 151 V C -1.795 174.233 176.094 -0.110 0.000 1.036 151 V CA -1.046 61.216 62.300 -0.063 0.000 0.821 151 V CB 1.112 32.877 31.823 -0.098 0.000 1.052 151 V HN 0.178 nan 8.190 nan 0.000 0.462 152 P HA -0.138 nan 4.420 nan 0.000 0.215 152 P C 1.890 179.087 177.300 -0.172 0.000 1.157 152 P CA 1.423 64.464 63.100 -0.098 0.000 0.874 152 P CB 0.239 31.902 31.700 -0.061 0.000 0.790 153 S N -1.087 114.460 115.700 -0.255 0.000 2.407 153 S HA -0.093 4.377 4.470 0.000 0.000 0.235 153 S C 0.953 175.279 174.600 -0.457 0.000 1.036 153 S CA 0.782 58.676 58.200 -0.509 0.000 1.013 153 S CB -0.796 61.743 63.200 -1.102 0.000 0.820 153 S HN -0.043 nan 8.310 nan 0.000 0.476 154 V N 3.089 122.811 119.914 -0.320 0.000 2.348 154 V HA 0.159 4.279 4.120 0.000 0.000 0.270 154 V C -1.441 174.535 176.094 -0.196 0.000 1.037 154 V CA -1.583 60.567 62.300 -0.251 0.000 0.872 154 V CB 0.969 32.575 31.823 -0.362 0.000 1.002 154 V HN 0.135 nan 8.190 nan 0.000 0.464 155 P HA -0.205 nan 4.420 nan 0.000 0.219 155 P C 0.466 177.716 177.300 -0.083 0.000 1.161 155 P CA 1.267 64.312 63.100 -0.092 0.000 0.909 155 P CB 0.002 31.666 31.700 -0.061 0.000 0.793 156 K N 0.326 120.674 120.400 -0.086 0.000 2.485 156 K HA 0.004 4.324 4.320 0.000 0.000 0.277 156 K C 0.432 176.983 176.600 -0.082 0.000 0.990 156 K CA 0.513 56.759 56.287 -0.067 0.000 0.994 156 K CB 0.595 33.067 32.500 -0.046 0.000 0.906 156 K HN 0.078 nan 8.250 nan 0.000 0.488 157 K N 1.443 121.820 120.400 -0.038 0.000 2.403 157 K HA 0.012 4.332 4.320 0.000 0.000 0.199 157 K C 0.084 176.685 176.600 0.001 0.000 1.199 157 K CA -0.174 56.101 56.287 -0.019 0.000 0.924 157 K CB 0.333 32.841 32.500 0.013 0.000 1.137 157 K HN 0.550 nan 8.250 nan 0.000 0.510 158 K N 3.664 124.068 120.400 0.007 0.000 2.405 158 K HA 0.004 4.324 4.320 0.000 0.000 0.273 158 K C -2.567 174.053 176.600 0.032 0.000 1.116 158 K CA -1.046 55.252 56.287 0.018 0.000 1.155 158 K CB 0.185 32.695 32.500 0.017 0.000 0.858 158 K HN -0.203 nan 8.250 nan 0.000 0.477 159 P HA -0.007 nan 4.420 nan 0.000 0.268 159 P C -1.174 176.191 177.300 0.109 0.000 1.205 159 P CA 0.049 63.201 63.100 0.088 0.000 0.771 159 P CB 0.550 32.282 31.700 0.054 0.000 0.858 160 D N 1.774 122.270 120.400 0.161 0.000 2.280 160 D HA 0.183 4.823 4.640 0.000 0.000 0.243 160 D C -0.417 175.966 176.300 0.138 0.000 1.129 160 D CA -0.020 54.057 54.000 0.129 0.000 0.848 160 D CB 1.036 41.909 40.800 0.121 0.000 1.107 160 D HN -0.009 nan 8.370 nan 0.000 0.471 161 V N 4.885 124.872 119.914 0.122 0.000 2.328 161 V HA 0.333 4.453 4.120 0.000 0.000 0.278 161 V C 0.447 176.612 176.094 0.119 0.000 1.021 161 V CA -0.521 61.865 62.300 0.145 0.000 0.838 161 V CB 0.905 32.812 31.823 0.139 0.000 0.999 161 V HN 0.446 nan 8.190 nan 0.000 0.447 162 M N 2.685 122.360 119.600 0.126 0.000 2.530 162 M HA 0.680 5.160 4.480 0.000 0.000 0.307 162 M C -0.764 175.637 176.300 0.169 0.000 1.161 162 M CA -0.675 54.708 55.300 0.139 0.000 0.903 162 M CB 2.211 34.891 32.600 0.133 0.000 1.711 162 M HN 0.595 nan 8.290 nan 0.000 0.451 163 E N 1.747 122.069 120.200 0.202 0.000 2.167 163 E HA 0.446 4.796 4.350 0.000 0.000 0.284 163 E C -1.185 175.585 176.600 0.282 0.000 1.016 163 E CA -0.114 56.403 56.400 0.195 0.000 0.817 163 E CB 1.154 30.975 29.700 0.201 0.000 1.080 163 E HN 0.760 nan 8.360 nan 0.000 0.397 164 T N 3.885 118.518 114.554 0.132 0.000 2.888 164 T HA 0.345 4.695 4.350 0.000 0.000 0.284 164 T C -0.102 174.299 174.700 -0.498 0.000 1.017 164 T CA -0.679 61.407 62.100 -0.022 0.000 1.022 164 T CB 1.434 70.381 68.868 0.133 0.000 1.013 164 T HN 0.444 nan 8.240 nan 0.000 0.465 165 R N 1.072 120.770 120.500 -1.337 0.000 2.528 165 R HA 0.601 4.941 4.340 0.000 0.000 0.271 165 R C -1.274 174.686 176.300 -0.568 0.000 1.056 165 R CA -0.449 55.013 56.100 -1.063 0.000 1.117 165 R CB 0.498 29.775 30.300 -1.706 0.000 1.085 165 R HN 0.411 nan 8.270 nan 0.000 0.530 166 V N 2.655 122.351 119.914 -0.363 0.000 2.349 166 V HA 0.403 4.523 4.120 0.000 0.000 0.284 166 V C 0.124 176.124 176.094 -0.157 0.000 1.014 166 V CA -0.678 61.502 62.300 -0.201 0.000 0.826 166 V CB 1.407 33.150 31.823 -0.133 0.000 1.009 166 V HN 0.926 nan 8.190 nan 0.000 0.431 167 G N 2.823 111.545 108.800 -0.129 0.000 2.347 167 G HA2 0.685 4.646 3.960 0.000 0.000 0.314 167 G HA3 0.685 4.646 3.960 0.000 0.000 0.314 167 G C -0.014 174.842 174.900 -0.073 0.000 1.126 167 G CA -0.039 45.004 45.100 -0.095 0.000 0.929 167 G HN 0.985 nan 8.290 nan 0.000 0.441 168 G N 0.448 109.207 108.800 -0.069 0.000 2.725 168 G HA2 0.611 4.571 3.960 0.000 0.000 0.288 168 G HA3 0.611 4.571 3.960 0.000 0.000 0.288 168 G C 0.847 175.705 174.900 -0.071 0.000 1.399 168 G CA 0.259 45.312 45.100 -0.080 0.000 0.859 168 G HN 0.830 nan 8.290 nan 0.000 0.479 169 G N 0.360 109.113 108.800 -0.078 0.000 2.957 169 G HA2 0.097 4.057 3.960 0.000 0.000 0.207 169 G HA3 0.097 4.057 3.960 0.000 0.000 0.207 169 G C 1.152 176.024 174.900 -0.047 0.000 1.389 169 G CA 1.845 46.909 45.100 -0.060 0.000 0.796 169 G HN 1.735 nan 8.290 nan 0.000 0.704 170 S N -0.252 115.421 115.700 -0.045 0.000 2.541 170 S HA 0.399 4.869 4.470 0.000 0.000 0.283 170 S C 1.471 176.036 174.600 -0.058 0.000 1.196 170 S CA -0.008 58.172 58.200 -0.034 0.000 1.062 170 S CB 1.964 65.155 63.200 -0.016 0.000 1.009 170 S HN 1.118 nan 8.310 nan 0.000 0.502 171 V N 2.072 121.945 119.914 -0.070 0.000 2.250 171 V HA -0.230 3.890 4.120 0.000 0.000 0.253 171 V C 2.316 178.290 176.094 -0.199 0.000 1.065 171 V CA 2.407 64.621 62.300 -0.143 0.000 1.039 171 V CB -2.153 29.556 31.823 -0.191 0.000 0.647 171 V HN 0.869 nan 8.190 nan 0.000 0.446 172 S N 0.283 115.859 115.700 -0.207 0.000 2.368 172 S HA -0.296 4.174 4.470 0.000 0.000 0.226 172 S C 1.834 176.385 174.600 -0.081 0.000 1.044 172 S CA 2.128 60.240 58.200 -0.148 0.000 1.062 172 S CB -0.752 62.443 63.200 -0.007 0.000 0.931 172 S HN 0.758 nan 8.310 nan 0.000 0.440 173 D N 0.912 121.278 120.400 -0.057 0.000 2.097 173 D HA -0.114 4.526 4.640 0.000 0.000 0.197 173 D C 2.258 178.539 176.300 -0.030 0.000 0.984 173 D CA 1.231 55.205 54.000 -0.044 0.000 0.826 173 D CB -0.195 40.572 40.800 -0.054 0.000 0.973 173 D HN 0.537 nan 8.370 nan 0.000 0.460 174 R N 1.105 121.580 120.500 -0.041 0.000 2.189 174 R HA 0.007 4.347 4.340 0.000 0.000 0.223 174 R C 2.509 178.822 176.300 0.021 0.000 1.092 174 R CA 0.490 56.596 56.100 0.009 0.000 0.989 174 R CB -0.726 29.560 30.300 -0.023 0.000 0.876 174 R HN 0.190 nan 8.270 nan 0.000 0.457 175 L N 1.258 122.456 121.223 -0.042 0.000 1.994 175 L HA -0.180 4.160 4.340 0.000 0.000 0.208 175 L C 1.528 178.381 176.870 -0.028 0.000 1.071 175 L CA 1.885 56.690 54.840 -0.058 0.000 0.745 175 L CB -0.372 41.621 42.059 -0.111 0.000 0.892 175 L HN 0.214 nan 8.230 nan 0.000 0.431 176 D N -1.041 119.352 120.400 -0.011 0.000 2.104 176 D HA -0.274 4.367 4.640 0.000 0.000 0.194 176 D C 1.937 178.254 176.300 0.030 0.000 0.994 176 D CA 1.650 55.652 54.000 0.004 0.000 0.830 176 D CB -0.329 40.477 40.800 0.009 0.000 0.959 176 D HN 0.497 nan 8.370 nan 0.000 0.452 177 H N 1.367 120.400 119.070 -0.063 0.000 2.292 177 H HA -0.205 4.351 4.556 0.000 0.000 0.292 177 H C 1.851 177.135 175.328 -0.075 0.000 1.100 177 H CA 2.495 58.503 56.048 -0.067 0.000 1.238 177 H CB -0.556 29.160 29.762 -0.076 0.000 1.355 177 H HN 0.094 nan 8.280 nan 0.000 0.484 178 A N 0.730 123.458 122.820 -0.154 0.000 1.842 178 A HA -0.177 4.143 4.320 0.000 0.000 0.217 178 A C 2.785 180.264 177.584 -0.176 0.000 1.206 178 A CA 1.935 53.835 52.037 -0.228 0.000 0.630 178 A CB -1.285 17.630 19.000 -0.141 0.000 0.839 178 A HN 0.492 nan 8.150 nan 0.000 0.447 179 L N -0.422 120.741 121.223 -0.100 0.000 2.151 179 L HA -0.304 4.036 4.340 0.000 0.000 0.215 179 L C 2.147 178.973 176.870 -0.073 0.000 1.084 179 L CA 1.686 56.485 54.840 -0.069 0.000 0.764 179 L CB -0.803 41.234 42.059 -0.037 0.000 0.891 179 L HN 0.460 nan 8.230 nan 0.000 0.435 180 D N 0.056 120.403 120.400 -0.087 0.000 2.091 180 D HA -0.107 4.533 4.640 0.000 0.000 0.199 180 D C 2.329 178.563 176.300 -0.110 0.000 0.980 180 D CA 1.206 55.162 54.000 -0.074 0.000 0.831 180 D CB 0.024 40.800 40.800 -0.040 0.000 0.987 180 D HN 0.322 nan 8.370 nan 0.000 0.460 181 I N 1.059 121.509 120.570 -0.200 0.000 2.127 181 I HA -0.257 3.913 4.170 0.000 0.000 0.241 181 I C 2.542 178.577 176.117 -0.137 0.000 1.075 181 I CA 0.839 62.017 61.300 -0.204 0.000 1.334 181 I CB -0.315 37.486 38.000 -0.332 0.000 1.040 181 I HN -0.110 nan 8.210 nan 0.000 0.405 182 V N 0.535 120.364 119.914 -0.142 0.000 2.237 182 V HA -0.250 3.870 4.120 0.000 0.000 0.245 182 V C 2.491 178.547 176.094 -0.062 0.000 1.046 182 V CA 1.773 64.011 62.300 -0.104 0.000 1.007 182 V CB -0.795 30.958 31.823 -0.116 0.000 0.638 182 V HN 0.377 nan 8.190 nan 0.000 0.445 183 E N 0.545 120.714 120.200 -0.052 0.000 2.095 183 E HA -0.277 4.073 4.350 0.000 0.000 0.212 183 E C 1.882 178.463 176.600 -0.033 0.000 1.044 183 E CA 1.951 58.332 56.400 -0.032 0.000 0.857 183 E CB -0.811 28.873 29.700 -0.026 0.000 0.764 183 E HN 0.657 nan 8.360 nan 0.000 0.462 184 D N -0.894 119.487 120.400 -0.032 0.000 2.435 184 D HA -0.190 4.450 4.640 0.000 0.000 0.206 184 D C 1.666 177.955 176.300 -0.017 0.000 1.055 184 D CA 2.265 56.252 54.000 -0.020 0.000 0.908 184 D CB -0.329 40.462 40.800 -0.015 0.000 1.151 184 D HN 0.459 nan 8.370 nan 0.000 0.479 185 G N -3.111 105.685 108.800 -0.007 0.000 3.668 185 G HA2 0.330 4.290 3.960 0.000 0.000 0.185 185 G HA3 0.330 4.290 3.960 0.000 0.000 0.185 185 G C 0.970 175.894 174.900 0.040 0.000 1.159 185 G CA 0.726 45.831 45.100 0.010 0.000 0.875 185 G HN 0.640 nan 8.290 nan 0.000 0.689 186 G N 0.427 109.240 108.800 0.023 0.000 2.179 186 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 186 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 186 G C 0.163 175.169 174.900 0.177 0.000 0.977 186 G CA 0.768 45.888 45.100 0.034 0.000 0.641 186 G HN 0.901 nan 8.290 nan 0.000 0.533 187 E N 1.745 122.035 120.200 0.150 0.000 2.351 187 E HA 0.406 4.756 4.350 0.000 0.000 0.266 187 E C 0.586 177.328 176.600 0.236 0.000 1.031 187 E CA -0.343 56.165 56.400 0.180 0.000 0.911 187 E CB 0.161 29.917 29.700 0.093 0.000 0.986 187 E HN 0.649 nan 8.360 nan 0.000 0.446 188 H N 1.639 120.739 119.070 0.049 0.000 2.985 188 H HA 0.766 5.322 4.556 0.000 0.000 0.360 188 H C -1.524 173.831 175.328 0.045 0.000 1.221 188 H CA -1.075 54.989 56.048 0.026 0.000 1.121 188 H CB 0.973 30.747 29.762 0.020 0.000 1.854 188 H HN 0.438 nan 8.280 nan 0.000 0.551 189 A N 1.236 123.959 122.820 -0.161 0.000 2.387 189 A HA 0.454 4.774 4.320 0.000 0.000 0.303 189 A C 1.189 178.248 177.584 -0.875 0.000 1.145 189 A CA -0.539 51.266 52.037 -0.387 0.000 0.801 189 A CB 1.645 20.534 19.000 -0.185 0.000 1.342 189 A HN 0.813 nan 8.150 nan 0.000 0.440 190 M N 0.814 119.752 119.600 -1.104 0.000 2.202 190 M HA -0.179 4.301 4.480 0.000 0.000 0.262 190 M C 1.338 177.409 176.300 -0.382 0.000 1.063 190 M CA 2.045 56.764 55.300 -0.969 0.000 1.097 190 M CB -0.404 31.883 32.600 -0.521 0.000 1.382 190 M HN 0.794 nan 8.290 nan 0.000 0.413 191 N N 0.760 119.290 118.700 -0.283 0.000 2.043 191 N HA -0.203 4.537 4.740 0.000 0.000 0.193 191 N C 1.214 176.653 175.510 -0.119 0.000 1.037 191 N CA 1.901 54.859 53.050 -0.154 0.000 0.851 191 N CB -1.016 37.394 38.487 -0.129 0.000 1.027 191 N HN 0.466 nan 8.380 nan 0.000 0.422 192 D N 0.605 120.923 120.400 -0.136 0.000 2.322 192 D HA -0.136 4.504 4.640 0.000 0.000 0.210 192 D C 1.685 177.942 176.300 -0.072 0.000 0.983 192 D CA 0.863 54.816 54.000 -0.079 0.000 0.902 192 D CB 0.104 40.882 40.800 -0.037 0.000 0.905 192 D HN 0.494 nan 8.370 nan 0.000 0.483 193 I N -2.626 117.899 120.570 -0.076 0.000 4.530 193 I HA 0.074 4.244 4.170 0.000 0.000 0.318 193 I C 0.084 176.014 176.117 -0.312 0.000 1.257 193 I CA -0.042 61.173 61.300 -0.142 0.000 1.301 193 I CB 0.414 38.383 38.000 -0.053 0.000 1.297 193 I HN -0.266 nan 8.210 nan 0.000 0.451 194 F N 1.354 121.211 119.950 -0.155 0.000 2.575 194 F HA 0.698 5.225 4.527 0.000 0.000 0.330 194 F C 0.095 175.816 175.800 -0.132 0.000 1.056 194 F CA -0.978 56.945 58.000 -0.128 0.000 0.964 194 F CB 1.329 40.237 39.000 -0.152 0.000 1.258 194 F HN -0.198 nan 8.300 nan 0.000 0.484 195 R N 1.078 121.633 120.500 0.091 0.000 2.574 195 R HA 0.803 5.143 4.340 0.000 0.000 0.288 195 R C -1.300 175.002 176.300 0.003 0.000 1.004 195 R CA -0.707 55.398 56.100 0.009 0.000 0.895 195 R CB 1.557 31.844 30.300 -0.022 0.000 1.191 195 R HN 0.862 nan 8.270 nan 0.000 0.444 196 A N 2.246 125.049 122.820 -0.029 0.000 2.587 196 A HA 0.377 4.697 4.320 0.000 0.000 0.235 196 A C 1.306 178.857 177.584 -0.054 0.000 1.044 196 A CA 1.306 53.317 52.037 -0.043 0.000 0.754 196 A CB -0.693 18.280 19.000 -0.044 0.000 0.968 196 A HN 1.604 nan 8.150 nan 0.000 0.509 197 G N 1.523 110.270 108.800 -0.089 0.000 2.349 197 G HA2 -0.186 3.775 3.960 0.000 0.000 0.213 197 G HA3 -0.186 3.775 3.960 0.000 0.000 0.213 197 G C 0.194 174.952 174.900 -0.236 0.000 1.044 197 G CA 0.248 45.263 45.100 -0.142 0.000 0.633 197 G HN 0.894 nan 8.290 nan 0.000 0.506 198 E N -0.069 120.058 120.200 -0.121 0.000 2.422 198 E HA 0.410 4.760 4.350 0.000 0.000 0.260 198 E C -0.678 175.839 176.600 -0.139 0.000 1.108 198 E CA 0.007 56.362 56.400 -0.075 0.000 0.943 198 E CB 0.443 30.175 29.700 0.053 0.000 0.961 198 E HN 0.432 nan 8.360 nan 0.000 0.443 199 Y N -0.000 120.367 120.300 0.112 0.000 2.330 199 Y HA 0.485 5.035 4.550 0.000 0.000 0.336 199 Y C 0.356 176.363 175.900 0.178 0.000 1.036 199 Y CA -0.603 57.572 58.100 0.125 0.000 1.125 199 Y CB 1.650 40.161 38.460 0.084 0.000 1.194 199 Y HN 0.499 nan 8.280 nan 0.000 0.469 200 A N 2.125 125.168 122.820 0.371 0.000 2.387 200 A HA 0.745 5.065 4.320 0.000 0.000 0.298 200 A C -1.342 176.409 177.584 0.279 0.000 1.165 200 A CA -0.830 51.441 52.037 0.389 0.000 0.814 200 A CB 1.183 20.510 19.000 0.545 0.000 1.357 200 A HN 0.630 nan 8.150 nan 0.000 0.443 201 D N 0.106 120.649 120.400 0.239 0.000 2.362 201 D HA 0.528 5.168 4.640 0.000 0.000 0.247 201 D C -1.224 175.170 176.300 0.156 0.000 1.050 201 D CA -0.023 54.076 54.000 0.166 0.000 0.839 201 D CB 1.969 42.850 40.800 0.135 0.000 1.283 201 D HN 0.167 nan 8.370 nan 0.000 0.477 202 V N 1.178 121.118 119.914 0.043 0.000 2.444 202 V HA 0.663 4.783 4.120 0.000 0.000 0.294 202 V C 0.056 176.081 176.094 -0.114 0.000 1.022 202 V CA -0.847 61.376 62.300 -0.129 0.000 0.850 202 V CB 1.488 33.089 31.823 -0.371 0.000 0.992 202 V HN 0.696 nan 8.190 nan 0.000 0.426 203 A N 3.484 126.190 122.820 -0.191 0.000 2.306 203 A HA 0.995 5.315 4.320 0.000 0.000 0.314 203 A C 0.317 177.705 177.584 -0.325 0.000 1.164 203 A CA 0.119 51.940 52.037 -0.360 0.000 0.822 203 A CB 1.341 19.819 19.000 -0.870 0.000 1.130 203 A HN 1.374 nan 8.150 nan 0.000 0.496 204 G N -0.625 108.017 108.800 -0.263 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 -1.637 173.140 174.900 -0.205 0.000 1.465 204 G CA -0.462 44.500 45.100 -0.231 0.000 0.824 204 G HN 0.921 nan 8.290 nan 0.000 0.509 205 V N 2.372 122.150 119.914 -0.227 0.000 2.353 205 V HA 0.388 4.508 4.120 0.000 0.000 0.264 205 V C 1.275 177.254 176.094 -0.192 0.000 1.049 205 V CA -0.038 62.090 62.300 -0.287 0.000 0.896 205 V CB 0.365 31.871 31.823 -0.528 0.000 1.025 205 V HN 1.121 nan 8.190 nan 0.000 0.475 206 T N 3.166 117.653 114.554 -0.112 0.000 2.785 206 T HA 0.017 4.367 4.350 0.000 0.000 0.341 206 T C 0.221 174.928 174.700 0.011 0.000 1.093 206 T CA -0.307 61.770 62.100 -0.039 0.000 1.103 206 T CB 0.155 69.028 68.868 0.008 0.000 1.011 206 T HN 0.594 nan 8.240 nan 0.000 0.549 207 K N 1.253 121.669 120.400 0.026 0.000 2.451 207 K HA 0.321 4.641 4.320 0.000 0.000 0.280 207 K C 0.982 177.627 176.600 0.075 0.000 1.020 207 K CA -0.028 56.292 56.287 0.054 0.000 1.008 207 K CB 0.216 32.731 32.500 0.025 0.000 0.917 207 K HN 0.797 nan 8.250 nan 0.000 0.478 208 G N 2.125 110.987 108.800 0.105 0.000 2.432 208 G HA2 0.079 4.039 3.960 0.000 0.000 0.257 208 G HA3 0.079 4.039 3.960 0.000 0.000 0.257 208 G C 0.052 174.948 174.900 -0.006 0.000 1.238 208 G CA -0.409 44.718 45.100 0.045 0.000 0.838 208 G HN 0.663 nan 8.290 nan 0.000 0.547 209 K N 0.796 121.181 120.400 -0.024 0.000 2.521 209 K HA 0.351 4.671 4.320 0.000 0.000 0.213 209 K C 1.163 177.740 176.600 -0.037 0.000 1.223 209 K CA 0.204 56.476 56.287 -0.025 0.000 1.013 209 K CB 1.195 33.685 32.500 -0.016 0.000 1.017 209 K HN 0.994 nan 8.250 nan 0.000 0.591 210 G N 1.739 110.507 108.800 -0.055 0.000 2.481 210 G HA2 -0.287 3.673 3.960 0.000 0.000 0.230 210 G HA3 -0.287 3.673 3.960 0.000 0.000 0.230 210 G C -0.308 174.572 174.900 -0.035 0.000 1.210 210 G CA -0.259 44.807 45.100 -0.056 0.000 0.936 210 G HN 0.165 nan 8.290 nan 0.000 0.583 211 T N -0.481 114.059 114.554 -0.023 0.000 2.771 211 T HA 0.707 5.057 4.350 0.000 0.000 0.291 211 T C -0.267 174.432 174.700 -0.002 0.000 0.954 211 T CA -0.324 61.773 62.100 -0.005 0.000 1.045 211 T CB 1.962 70.830 68.868 0.001 0.000 0.917 211 T HN 0.711 nan 8.240 nan 0.000 0.484 212 Q N 1.493 121.295 119.800 0.003 0.000 2.458 212 Q HA 0.626 4.966 4.340 0.000 0.000 0.282 212 Q C 0.446 176.459 176.000 0.022 0.000 1.106 212 Q CA -0.791 55.013 55.803 0.001 0.000 0.814 212 Q CB 2.140 30.865 28.738 -0.021 0.000 1.425 212 Q HN 0.932 nan 8.270 nan 0.000 0.437 213 G N 0.508 109.325 108.800 0.028 0.000 2.621 213 G HA2 0.300 4.260 3.960 0.000 0.000 0.271 213 G HA3 0.300 4.260 3.960 0.000 0.000 0.271 213 G C -1.849 173.105 174.900 0.090 0.000 1.236 213 G CA -0.922 44.214 45.100 0.060 0.000 0.958 213 G HN 0.327 nan 8.290 nan 0.000 0.512 214 P HA -0.059 nan 4.420 nan 0.000 0.216 214 P C 2.155 179.562 177.300 0.180 0.000 1.153 214 P CA 0.364 63.612 63.100 0.247 0.000 0.848 214 P CB 0.106 31.930 31.700 0.206 0.000 0.787 215 V N 0.555 120.536 119.914 0.110 0.000 2.255 215 V HA -0.288 3.832 4.120 0.000 0.000 0.247 215 V C 2.510 178.632 176.094 0.046 0.000 1.051 215 V CA 2.120 64.467 62.300 0.079 0.000 1.018 215 V CB -0.935 30.923 31.823 0.059 0.000 0.641 215 V HN 0.147 nan 8.190 nan 0.000 0.445 216 K N -0.323 120.088 120.400 0.018 0.000 2.062 216 K HA -0.143 4.177 4.320 0.000 0.000 0.205 216 K C 2.443 178.997 176.600 -0.076 0.000 1.051 216 K CA 1.192 57.467 56.287 -0.021 0.000 0.941 216 K CB -0.135 32.352 32.500 -0.023 0.000 0.719 216 K HN 0.247 nan 8.250 nan 0.000 0.440 217 R N -0.750 119.682 120.500 -0.112 0.000 2.066 217 R HA -0.119 4.221 4.340 0.000 0.000 0.232 217 R C 1.296 177.274 176.300 -0.536 0.000 1.131 217 R CA 1.908 57.810 56.100 -0.331 0.000 0.955 217 R CB -0.116 29.966 30.300 -0.363 0.000 0.851 217 R HN 0.324 nan 8.270 nan 0.000 0.432 218 W N -1.278 120.019 121.300 -0.005 0.000 2.993 218 W HA 0.325 4.985 4.660 0.000 0.000 0.290 218 W C 0.790 177.303 176.519 -0.010 0.000 1.203 218 W CA 0.328 57.667 57.345 -0.009 0.000 1.582 218 W CB 0.743 30.203 29.460 -0.000 0.000 1.033 218 W HN 0.360 nan 8.180 nan 0.000 0.594 219 G N 1.549 110.441 108.800 0.152 0.000 2.204 219 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 219 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 219 G C -0.162 174.802 174.900 0.106 0.000 1.062 219 G CA -0.101 45.057 45.100 0.097 0.000 0.798 219 G HN 0.394 nan 8.290 nan 0.000 0.496 220 V N -2.199 117.790 119.914 0.125 0.000 2.583 220 V HA 0.655 4.775 4.120 0.000 0.000 0.287 220 V C 0.794 176.929 176.094 0.067 0.000 1.051 220 V CA -0.902 61.454 62.300 0.093 0.000 1.010 220 V CB 1.288 33.171 31.823 0.100 0.000 0.988 220 V HN 0.457 nan 8.190 nan 0.000 0.478 221 Q N 2.703 122.533 119.800 0.051 0.000 2.354 221 Q HA 0.110 4.450 4.340 0.000 0.000 0.310 221 Q C -0.029 176.002 176.000 0.052 0.000 1.104 221 Q CA 0.665 56.495 55.803 0.045 0.000 0.968 221 Q CB 0.502 29.262 28.738 0.036 0.000 1.251 221 Q HN 0.732 nan 8.270 nan 0.000 0.411 222 K N 2.349 122.781 120.400 0.054 0.000 2.144 222 K HA 0.265 4.585 4.320 0.000 0.000 0.270 222 K C -0.101 176.543 176.600 0.073 0.000 1.005 222 K CA -0.898 55.427 56.287 0.063 0.000 0.932 222 K CB 0.745 33.279 32.500 0.057 0.000 1.021 222 K HN 0.367 nan 8.250 nan 0.000 0.462 223 R N 1.890 122.446 120.500 0.094 0.000 2.740 223 R HA 0.008 4.348 4.340 0.000 0.000 0.263 223 R C 0.195 176.571 176.300 0.125 0.000 0.997 223 R CA 0.583 56.755 56.100 0.119 0.000 1.108 223 R CB 0.072 30.476 30.300 0.173 0.000 0.969 223 R HN 0.466 nan 8.270 nan 0.000 0.431 224 K N 0.077 120.579 120.400 0.170 0.000 2.395 224 K HA 0.445 4.765 4.320 0.000 0.000 0.247 224 K C 0.715 177.381 176.600 0.109 0.000 0.973 224 K CA -0.114 56.252 56.287 0.132 0.000 0.828 224 K CB 1.728 34.296 32.500 0.113 0.000 1.272 224 K HN 0.686 nan 8.250 nan 0.000 0.439 225 G N 2.068 110.893 108.800 0.041 0.000 2.672 225 G HA2 -0.440 3.520 3.960 0.000 0.000 0.324 225 G HA3 -0.440 3.520 3.960 0.000 0.000 0.324 225 G C 1.019 175.883 174.900 -0.060 0.000 1.286 225 G CA 1.148 46.235 45.100 -0.021 0.000 1.004 225 G HN 0.674 nan 8.290 nan 0.000 0.548 226 K N -0.146 120.146 120.400 -0.179 0.000 2.147 226 K HA -0.112 4.208 4.320 0.000 0.000 0.205 226 K C 2.313 178.830 176.600 -0.138 0.000 1.049 226 K CA 1.724 57.902 56.287 -0.182 0.000 0.936 226 K CB -0.254 32.100 32.500 -0.244 0.000 0.722 226 K HN 0.670 nan 8.250 nan 0.000 0.446 227 H N -0.309 118.787 119.070 0.043 0.000 2.456 227 H HA -0.041 4.515 4.556 0.000 0.000 0.296 227 H C 1.875 177.265 175.328 0.102 0.000 1.079 227 H CA 1.218 57.303 56.048 0.061 0.000 1.322 227 H CB -0.157 29.626 29.762 0.035 0.000 1.388 227 H HN 0.331 nan 8.280 nan 0.000 0.538 228 A N 1.157 124.080 122.820 0.171 0.000 2.125 228 A HA -0.118 4.202 4.320 0.000 0.000 0.219 228 A C 2.241 179.891 177.584 0.111 0.000 1.156 228 A CA 0.981 53.099 52.037 0.135 0.000 0.671 228 A CB -0.198 18.855 19.000 0.087 0.000 0.794 228 A HN 0.320 nan 8.150 nan 0.000 0.459 229 R N -1.413 119.147 120.500 0.100 0.000 2.373 229 R HA 0.089 4.429 4.340 0.000 0.000 0.221 229 R C 0.839 177.203 176.300 0.107 0.000 0.893 229 R CA -0.043 56.104 56.100 0.077 0.000 1.049 229 R CB 0.150 30.475 30.300 0.042 0.000 1.119 229 R HN 0.338 nan 8.270 nan 0.000 0.535 230 Q N 0.185 120.096 119.800 0.184 0.000 2.515 230 Q HA 0.069 4.409 4.340 0.000 0.000 0.214 230 Q C 0.907 177.104 176.000 0.330 0.000 0.971 230 Q CA 0.959 56.919 55.803 0.262 0.000 0.952 230 Q CB 0.561 29.491 28.738 0.319 0.000 0.999 230 Q HN 0.565 nan 8.270 nan 0.000 0.524 231 G N -1.057 107.837 108.800 0.157 0.000 2.154 231 G HA2 -0.142 3.818 3.960 0.000 0.000 0.186 231 G HA3 -0.142 3.818 3.960 0.000 0.000 0.186 231 G C -0.642 174.003 174.900 -0.425 0.000 1.000 231 G CA -0.590 44.395 45.100 -0.191 0.000 0.664 231 G HN 0.193 nan 8.290 nan 0.000 0.513 232 W N -0.009 121.307 121.300 0.027 0.000 2.687 232 W HA 0.557 5.217 4.660 0.000 0.000 0.328 232 W C 0.536 177.074 176.519 0.031 0.000 1.012 232 W CA -0.755 56.605 57.345 0.025 0.000 1.262 232 W CB 1.180 30.654 29.460 0.024 0.000 1.331 232 W HN 0.110 nan 8.180 nan 0.000 0.433 233 R N 1.004 121.593 120.500 0.149 0.000 2.276 233 R HA 0.185 4.525 4.340 0.000 0.000 0.195 233 R C 0.673 177.035 176.300 0.103 0.000 0.908 233 R CA 0.302 56.469 56.100 0.112 0.000 1.083 233 R CB 0.749 31.081 30.300 0.054 0.000 1.182 233 R HN 0.164 nan 8.270 nan 0.000 0.608 234 R N 1.128 121.685 120.500 0.095 0.000 2.701 234 R HA 0.322 4.662 4.340 0.000 0.000 0.281 234 R C -0.970 175.392 176.300 0.103 0.000 1.367 234 R CA -0.189 55.963 56.100 0.086 0.000 1.510 234 R CB 1.072 31.407 30.300 0.059 0.000 1.306 234 R HN -0.120 nan 8.270 nan 0.000 0.682 235 R N 1.155 121.739 120.500 0.139 0.000 2.574 235 R HA 0.408 4.748 4.340 0.000 0.000 0.288 235 R C 0.306 176.671 176.300 0.109 0.000 1.004 235 R CA -0.858 55.330 56.100 0.147 0.000 0.895 235 R CB 2.044 32.491 30.300 0.244 0.000 1.191 235 R HN 0.189 nan 8.270 nan 0.000 0.444 236 I N -0.836 119.775 120.570 0.068 0.000 3.246 236 I HA 0.130 4.300 4.170 0.000 0.000 0.280 236 I C 1.410 177.518 176.117 -0.015 0.000 1.239 236 I CA 0.060 61.374 61.300 0.023 0.000 1.336 236 I CB 0.372 38.375 38.000 0.004 0.000 1.383 236 I HN 0.714 nan 8.210 nan 0.000 0.617 237 G N 2.475 111.244 108.800 -0.052 0.000 2.459 237 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 237 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 237 G C 0.512 175.351 174.900 -0.101 0.000 1.183 237 G CA 1.048 46.086 45.100 -0.102 0.000 0.776 237 G HN 0.985 nan 8.290 nan 0.000 0.552 238 N N -1.582 117.075 118.700 -0.072 0.000 2.825 238 N HA 0.230 4.970 4.740 0.000 0.000 0.253 238 N C -0.275 175.205 175.510 -0.051 0.000 1.426 238 N CA -0.757 52.252 53.050 -0.068 0.000 0.851 238 N CB 1.062 39.504 38.487 -0.075 0.000 1.470 238 N HN -0.016 nan 8.380 nan 0.000 0.517 239 L N 0.006 121.200 121.223 -0.048 0.000 2.653 239 L HA 0.386 4.726 4.340 0.000 0.000 0.232 239 L C 1.000 177.844 176.870 -0.043 0.000 1.169 239 L CA 0.382 55.197 54.840 -0.042 0.000 0.951 239 L CB -0.801 41.238 42.059 -0.033 0.000 1.181 239 L HN 0.969 nan 8.230 nan 0.000 0.460 240 G N -0.127 108.648 108.800 -0.042 0.000 2.381 240 G HA2 -0.043 3.917 3.960 0.000 0.000 0.672 240 G HA3 -0.043 3.917 3.960 0.000 0.000 0.672 240 G C -3.014 171.879 174.900 -0.012 0.000 1.324 240 G CA -1.014 44.070 45.100 -0.028 0.000 0.975 240 G HN -0.106 nan 8.290 nan 0.000 0.593 241 P HA 0.138 nan 4.420 nan 0.000 0.275 241 P C 0.600 177.973 177.300 0.122 0.000 1.266 241 P CA -0.384 62.754 63.100 0.065 0.000 0.793 241 P CB 0.719 32.460 31.700 0.068 0.000 1.074 242 W N 0.894 122.179 121.300 -0.025 0.000 2.333 242 W HA -0.070 4.590 4.660 0.000 0.000 0.316 242 W C -0.071 176.438 176.519 -0.018 0.000 1.215 242 W CA 1.453 58.786 57.345 -0.020 0.000 1.278 242 W CB -0.572 28.877 29.460 -0.019 0.000 1.154 242 W HN 0.303 nan 8.180 nan 0.000 0.486 243 N N 0.583 119.469 118.700 0.311 0.000 2.258 243 N HA 0.191 4.931 4.740 0.000 0.000 0.299 243 N C -2.524 173.037 175.510 0.084 0.000 1.047 243 N CA -1.126 52.020 53.050 0.159 0.000 0.814 243 N CB 1.823 40.353 38.487 0.071 0.000 1.413 243 N HN -0.171 nan 8.380 nan 0.000 0.478 244 P HA 0.017 nan 4.420 nan 0.000 0.263 244 P C -0.018 177.330 177.300 0.079 0.000 1.195 244 P CA -0.085 63.050 63.100 0.058 0.000 0.762 244 P CB 0.266 31.984 31.700 0.031 0.000 0.799 245 S N 4.603 120.364 115.700 0.102 0.000 4.027 245 S HA 0.150 4.620 4.470 0.000 0.000 0.188 245 S C 0.609 175.237 174.600 0.046 0.000 1.230 245 S CA -0.539 57.722 58.200 0.101 0.000 0.920 245 S CB -0.909 62.370 63.200 0.132 0.000 1.577 245 S HN 0.717 nan 8.310 nan 0.000 0.445 246 R N -1.613 118.904 120.500 0.028 0.000 2.855 246 R HA 0.542 4.882 4.340 0.000 0.000 0.274 246 R C -2.186 174.113 176.300 -0.001 0.000 0.997 246 R CA -1.162 54.944 56.100 0.010 0.000 0.856 246 R CB 0.568 30.875 30.300 0.012 0.000 1.378 246 R HN 0.073 nan 8.270 nan 0.000 0.462 247 V N 1.823 121.733 119.914 -0.007 0.000 2.350 247 V HA 0.418 4.538 4.120 0.000 0.000 0.285 247 V C 0.396 176.478 176.094 -0.021 0.000 1.014 247 V CA -0.705 61.585 62.300 -0.017 0.000 0.831 247 V CB 1.260 33.071 31.823 -0.020 0.000 1.000 247 V HN 0.541 nan 8.190 nan 0.000 0.433 248 R N 2.156 122.639 120.500 -0.028 0.000 2.827 248 R HA 0.082 4.422 4.340 0.000 0.000 0.269 248 R C 1.324 177.594 176.300 -0.050 0.000 1.048 248 R CA 0.592 56.672 56.100 -0.035 0.000 1.173 248 R CB 0.565 30.840 30.300 -0.041 0.000 1.070 248 R HN 0.849 nan 8.270 nan 0.000 0.498 249 S N -1.251 114.421 115.700 -0.048 0.000 2.605 249 S HA -0.038 4.432 4.470 0.000 0.000 0.217 249 S C 1.084 175.615 174.600 -0.116 0.000 0.958 249 S CA 0.342 58.507 58.200 -0.058 0.000 0.919 249 S CB 0.134 63.321 63.200 -0.021 0.000 0.780 249 S HN 0.750 nan 8.310 nan 0.000 0.507 250 T N -0.225 114.250 114.554 -0.130 0.000 3.129 250 T HA 0.248 4.598 4.350 0.000 0.000 0.251 250 T C 0.436 174.966 174.700 -0.284 0.000 1.117 250 T CA -0.018 61.968 62.100 -0.190 0.000 1.034 250 T CB -0.172 68.621 68.868 -0.126 0.000 0.968 250 T HN 0.332 nan 8.240 nan 0.000 0.526 251 V N 4.293 124.055 119.914 -0.254 0.000 2.432 251 V HA 0.399 4.519 4.120 0.000 0.000 0.275 251 V C -2.391 173.455 176.094 -0.414 0.000 1.043 251 V CA -2.781 59.356 62.300 -0.272 0.000 0.925 251 V CB 1.079 32.811 31.823 -0.151 0.000 0.985 251 V HN 0.118 nan 8.190 nan 0.000 0.466 252 P HA 0.116 nan 4.420 nan 0.000 0.260 252 P C -0.791 176.411 177.300 -0.163 0.000 1.207 252 P CA 0.457 63.093 63.100 -0.775 0.000 0.780 252 P CB 0.319 31.782 31.700 -0.394 0.000 0.789 253 Q N 0.922 120.752 119.800 0.050 0.000 2.496 253 Q HA 0.257 4.597 4.340 0.000 0.000 0.286 253 Q C -0.036 176.140 176.000 0.293 0.000 1.103 253 Q CA -1.041 54.864 55.803 0.169 0.000 0.813 253 Q CB 1.820 30.611 28.738 0.090 0.000 1.444 253 Q HN 0.463 nan 8.270 nan 0.000 0.443 254 Q N 0.509 120.417 119.800 0.179 0.000 2.395 254 Q HA 0.357 4.697 4.340 0.000 0.000 0.271 254 Q C -0.649 175.434 176.000 0.138 0.000 1.026 254 Q CA 0.868 56.756 55.803 0.142 0.000 0.900 254 Q CB 0.534 29.326 28.738 0.090 0.000 1.266 254 Q HN 0.797 nan 8.270 nan 0.000 0.430 255 G N 2.245 111.109 108.800 0.106 0.000 2.321 255 G HA2 0.019 3.979 3.960 0.000 0.000 0.296 255 G HA3 0.019 3.979 3.960 0.000 0.000 0.296 255 G C -1.570 173.366 174.900 0.060 0.000 1.287 255 G CA -0.797 44.360 45.100 0.094 0.000 0.846 255 G HN 0.534 nan 8.290 nan 0.000 0.508 256 Q N 0.737 120.575 119.800 0.063 0.000 2.311 256 Q HA 0.469 4.809 4.340 0.000 0.000 0.272 256 Q C 0.107 176.151 176.000 0.073 0.000 1.012 256 Q CA 0.650 56.475 55.803 0.037 0.000 0.891 256 Q CB 0.818 29.570 28.738 0.024 0.000 1.201 256 Q HN 0.952 nan 8.270 nan 0.000 0.391 257 T N -0.359 114.221 114.554 0.043 0.000 2.916 257 T HA 0.744 5.094 4.350 0.000 0.000 0.298 257 T C -0.078 174.669 174.700 0.078 0.000 1.031 257 T CA 0.066 62.244 62.100 0.130 0.000 0.993 257 T CB 1.739 70.600 68.868 -0.011 0.000 1.045 257 T HN 0.845 nan 8.240 nan 0.000 0.454 258 G N 1.422 110.341 108.800 0.198 0.000 2.690 258 G HA2 0.253 4.213 3.960 0.000 0.000 0.686 258 G HA3 0.253 4.213 3.960 0.000 0.000 0.686 258 G C -0.354 174.463 174.900 -0.138 0.000 1.277 258 G CA 0.029 45.167 45.100 0.064 0.000 0.799 258 G HN 2.268 nan 8.290 nan 0.000 0.613 259 Y N -0.192 119.997 120.300 -0.185 0.000 3.380 259 Y HA -0.215 4.335 4.550 0.000 0.000 0.211 259 Y C 0.427 176.142 175.900 -0.308 0.000 1.394 259 Y CA 1.773 59.749 58.100 -0.208 0.000 1.479 259 Y CB -1.733 36.605 38.460 -0.203 0.000 1.483 259 Y HN 1.022 nan 8.280 nan 0.000 0.566 260 H N -0.153 118.877 119.070 -0.066 0.000 2.651 260 H HA 0.517 5.073 4.556 0.000 0.000 0.353 260 H C -0.071 175.175 175.328 -0.138 0.000 1.178 260 H CA -0.412 55.591 56.048 -0.075 0.000 1.224 260 H CB 1.096 30.842 29.762 -0.027 0.000 1.702 260 H HN 0.411 nan 8.280 nan 0.000 0.550 261 Q N 1.857 121.669 119.800 0.020 0.000 2.259 261 Q HA 0.362 4.702 4.340 0.000 0.000 0.249 261 Q C -0.811 175.190 176.000 0.001 0.000 0.914 261 Q CA -0.798 54.965 55.803 -0.067 0.000 0.904 261 Q CB 0.646 29.320 28.738 -0.108 0.000 1.213 261 Q HN 0.488 nan 8.270 nan 0.000 0.428 262 R N 2.396 122.869 120.500 -0.046 0.000 2.584 262 R HA 0.340 4.680 4.340 0.000 0.000 0.276 262 R C -1.415 174.852 176.300 -0.054 0.000 1.046 262 R CA -0.629 55.478 56.100 0.011 0.000 0.906 262 R CB 2.298 32.604 30.300 0.010 0.000 1.215 262 R HN 0.648 nan 8.270 nan 0.000 0.449 263 T N 1.790 116.335 114.554 -0.015 0.000 3.042 263 T HA 0.174 4.524 4.350 0.000 0.000 0.356 263 T C 0.003 174.721 174.700 0.031 0.000 1.233 263 T CA -0.455 61.630 62.100 -0.024 0.000 1.038 263 T CB 0.647 69.511 68.868 -0.007 0.000 1.089 263 T HN 0.372 nan 8.240 nan 0.000 0.531 264 E N 3.160 123.366 120.200 0.010 0.000 2.324 264 E HA 0.287 4.637 4.350 0.000 0.000 0.271 264 E C -0.192 176.437 176.600 0.048 0.000 1.028 264 E CA -0.499 55.916 56.400 0.025 0.000 0.890 264 E CB 0.366 30.065 29.700 -0.002 0.000 1.004 264 E HN 0.316 nan 8.360 nan 0.000 0.431 265 L N 3.577 124.833 121.223 0.055 0.000 2.543 265 L HA 0.118 4.458 4.340 0.000 0.000 0.231 265 L C 0.474 177.390 176.870 0.077 0.000 1.194 265 L CA -0.083 54.794 54.840 0.063 0.000 0.823 265 L CB 0.166 42.249 42.059 0.040 0.000 1.374 265 L HN 0.615 nan 8.230 nan 0.000 0.507 266 N N 0.894 119.642 118.700 0.080 0.000 2.805 266 N HA -0.205 4.535 4.740 0.000 0.000 0.280 266 N C -0.786 174.860 175.510 0.227 0.000 0.982 266 N CA 0.804 53.919 53.050 0.108 0.000 0.846 266 N CB -0.875 37.566 38.487 -0.076 0.000 0.932 266 N HN 0.337 nan 8.380 nan 0.000 0.583 267 K N 1.269 121.818 120.400 0.249 0.000 2.267 267 K HA 0.144 4.464 4.320 0.000 0.000 0.282 267 K C 0.731 177.498 176.600 0.279 0.000 1.078 267 K CA -0.404 56.021 56.287 0.231 0.000 0.903 267 K CB 1.321 33.914 32.500 0.156 0.000 1.111 267 K HN 0.304 nan 8.250 nan 0.000 0.475 268 R N 4.356 125.012 120.500 0.260 0.000 2.370 268 R HA 0.106 4.446 4.340 0.000 0.000 0.309 268 R C -0.245 176.041 176.300 -0.023 0.000 1.059 268 R CA -0.264 55.813 56.100 -0.039 0.000 0.981 268 R CB 0.253 30.459 30.300 -0.158 0.000 0.972 268 R HN 0.490 nan 8.270 nan 0.000 0.437 269 L N 6.695 127.886 121.223 -0.054 0.000 2.361 269 L HA 0.055 4.395 4.340 0.000 0.000 0.278 269 L C 1.293 178.132 176.870 -0.052 0.000 1.113 269 L CA -0.532 54.295 54.840 -0.021 0.000 0.849 269 L CB 0.830 42.872 42.059 -0.028 0.000 1.155 269 L HN 0.729 nan 8.230 nan 0.000 0.452 270 I N 1.247 121.807 120.570 -0.017 0.000 2.480 270 I HA 0.041 4.211 4.170 0.000 0.000 0.251 270 I C 0.605 176.717 176.117 -0.009 0.000 1.124 270 I CA 1.174 62.467 61.300 -0.013 0.000 1.444 270 I CB -0.506 37.501 38.000 0.012 0.000 1.098 270 I HN 0.708 nan 8.210 nan 0.000 0.428 271 D N -1.009 119.392 120.400 0.002 0.000 2.685 271 D HA 0.424 5.064 4.640 0.000 0.000 0.236 271 D C -1.334 174.946 176.300 -0.032 0.000 1.233 271 D CA -0.390 53.611 54.000 0.001 0.000 0.760 271 D CB 1.615 42.446 40.800 0.052 0.000 1.410 271 D HN -0.062 nan 8.370 nan 0.000 0.439 272 I N 2.317 122.820 120.570 -0.111 0.000 2.503 272 I HA 0.704 4.874 4.170 0.000 0.000 0.282 272 I C 0.475 176.385 176.117 -0.346 0.000 1.059 272 I CA -0.458 60.695 61.300 -0.245 0.000 1.081 272 I CB 1.599 39.472 38.000 -0.212 0.000 1.210 272 I HN 0.425 nan 8.210 nan 0.000 0.450 273 G N 4.396 112.764 108.800 -0.720 0.000 3.166 273 G HA2 0.740 4.700 3.960 0.000 0.000 0.267 273 G HA3 0.740 4.700 3.960 0.000 0.000 0.267 273 G C -1.686 172.690 174.900 -0.874 0.000 1.256 273 G CA -0.329 44.394 45.100 -0.628 0.000 0.859 273 G HN 0.543 nan 8.290 nan 0.000 0.590 274 E N -1.562 118.401 120.200 -0.396 0.000 2.352 274 E HA 0.536 4.886 4.350 0.000 0.000 0.280 274 E C -0.149 176.537 176.600 0.145 0.000 0.930 274 E CA 0.022 56.352 56.400 -0.117 0.000 0.765 274 E CB 1.690 31.337 29.700 -0.087 0.000 1.219 274 E HN 1.757 nan 8.360 nan 0.000 0.434 275 G N 3.024 111.968 108.800 0.240 0.000 2.236 275 G HA2 -0.061 3.899 3.960 0.000 0.000 0.231 275 G HA3 -0.061 3.899 3.960 0.000 0.000 0.231 275 G C -0.896 174.112 174.900 0.180 0.000 1.334 275 G CA 0.088 45.297 45.100 0.182 0.000 1.137 275 G HN 0.673 nan 8.290 nan 0.000 0.482 276 D N -0.213 120.256 120.400 0.115 0.000 2.593 276 D HA 0.208 4.848 4.640 0.000 0.000 0.241 276 D C 0.999 177.313 176.300 0.024 0.000 1.257 276 D CA 0.279 54.320 54.000 0.068 0.000 0.828 276 D CB 0.498 41.335 40.800 0.061 0.000 1.049 276 D HN 0.629 nan 8.370 nan 0.000 0.490 277 E N 0.942 121.156 120.200 0.023 0.000 2.150 277 E HA -0.046 4.304 4.350 0.000 0.000 0.193 277 E C -0.709 175.805 176.600 -0.143 0.000 0.985 277 E CA 0.877 57.264 56.400 -0.022 0.000 0.814 277 E CB -0.344 29.395 29.700 0.066 0.000 0.752 277 E HN 0.377 nan 8.360 nan 0.000 0.466 278 P HA 0.064 nan 4.420 nan 0.000 0.264 278 P C 0.059 177.360 177.300 0.001 0.000 1.259 278 P CA 0.337 63.268 63.100 -0.281 0.000 0.841 278 P CB 0.367 31.673 31.700 -0.657 0.000 1.232 279 T N 0.996 115.590 114.554 0.067 0.000 2.856 279 T HA 0.128 4.478 4.350 0.000 0.000 0.329 279 T C 0.429 175.107 174.700 -0.038 0.000 1.094 279 T CA 0.542 62.778 62.100 0.228 0.000 1.112 279 T CB 0.506 69.459 68.868 0.142 0.000 1.009 279 T HN -0.231 nan 8.240 nan 0.000 0.550 280 V N 2.329 122.052 119.914 -0.318 0.000 2.769 280 V HA 0.266 4.386 4.120 0.000 0.000 0.312 280 V C 0.104 176.057 176.094 -0.236 0.000 1.058 280 V CA -1.026 61.016 62.300 -0.431 0.000 0.952 280 V CB 1.994 33.300 31.823 -0.862 0.000 1.019 280 V HN 0.810 nan 8.190 nan 0.000 0.445 281 D N 2.422 122.728 120.400 -0.156 0.000 2.425 281 D HA 0.369 5.009 4.640 0.000 0.000 0.247 281 D C 1.124 177.372 176.300 -0.088 0.000 1.147 281 D CA 1.702 55.649 54.000 -0.087 0.000 0.879 281 D CB 1.342 42.109 40.800 -0.055 0.000 1.179 281 D HN 0.983 nan 8.370 nan 0.000 0.456 282 G N 1.613 110.382 108.800 -0.052 0.000 2.299 282 G HA2 -0.090 3.870 3.960 0.000 0.000 0.237 282 G HA3 -0.090 3.870 3.960 0.000 0.000 0.237 282 G C 0.627 175.511 174.900 -0.026 0.000 1.027 282 G CA 0.201 45.279 45.100 -0.037 0.000 0.619 282 G HN 1.329 nan 8.290 nan 0.000 0.513 283 G N -1.350 107.418 108.800 -0.052 0.000 2.576 283 G HA2 0.343 4.303 3.960 0.000 0.000 0.686 283 G HA3 0.343 4.303 3.960 0.000 0.000 0.686 283 G C -0.482 174.412 174.900 -0.010 0.000 1.242 283 G CA -0.134 44.974 45.100 0.014 0.000 0.819 283 G HN 1.142 nan 8.290 nan 0.000 0.655 284 F N 1.084 121.100 119.950 0.110 0.000 2.494 284 F HA 0.340 4.867 4.527 0.000 0.000 0.369 284 F C 1.647 177.528 175.800 0.135 0.000 1.098 284 F CA -0.008 58.066 58.000 0.124 0.000 1.154 284 F CB 1.110 40.221 39.000 0.184 0.000 1.103 284 F HN 0.385 nan 8.300 nan 0.000 0.549 285 V N 6.532 126.555 119.914 0.181 0.000 2.703 285 V HA -0.239 3.881 4.120 0.000 0.000 0.300 285 V C 0.858 177.060 176.094 0.180 0.000 1.063 285 V CA 0.515 62.896 62.300 0.136 0.000 1.240 285 V CB -0.702 31.172 31.823 0.084 0.000 0.845 285 V HN 0.967 nan 8.190 nan 0.000 0.476 286 N N 2.537 121.321 118.700 0.141 0.000 2.741 286 N HA -0.252 4.488 4.740 0.000 0.000 0.251 286 N C -0.059 175.571 175.510 0.201 0.000 1.112 286 N CA 1.838 54.967 53.050 0.131 0.000 0.750 286 N CB -0.920 37.633 38.487 0.110 0.000 1.119 286 N HN 0.908 nan 8.380 nan 0.000 0.561 287 Y N -0.872 119.482 120.300 0.091 0.000 3.223 287 Y HA 0.529 5.079 4.550 0.000 0.000 0.159 287 Y C 1.322 177.273 175.900 0.086 0.000 0.875 287 Y CA 1.561 59.713 58.100 0.086 0.000 1.850 287 Y CB 0.432 38.961 38.460 0.115 0.000 1.362 287 Y HN 0.134 nan 8.280 nan 0.000 0.341 288 G N 0.438 109.363 108.800 0.208 0.000 2.350 288 G HA2 0.149 4.109 3.960 0.000 0.000 0.276 288 G HA3 0.149 4.109 3.960 0.000 0.000 0.276 288 G C -1.748 173.324 174.900 0.287 0.000 1.313 288 G CA -0.889 44.261 45.100 0.085 0.000 0.903 288 G HN 0.142 nan 8.290 nan 0.000 0.490 289 E N -0.471 119.830 120.200 0.167 0.000 2.197 289 E HA 0.522 4.872 4.350 0.000 0.000 0.281 289 E C -0.374 176.352 176.600 0.209 0.000 0.995 289 E CA -0.654 55.872 56.400 0.209 0.000 0.808 289 E CB 2.554 32.319 29.700 0.108 0.000 1.093 289 E HN 0.323 nan 8.360 nan 0.000 0.394 290 V N 2.458 122.526 119.914 0.258 0.000 2.567 290 V HA 0.244 4.364 4.120 0.000 0.000 0.289 290 V C -0.285 175.885 176.094 0.125 0.000 1.049 290 V CA -0.115 62.289 62.300 0.174 0.000 0.969 290 V CB 1.442 33.329 31.823 0.106 0.000 0.995 290 V HN 0.794 nan 8.190 nan 0.000 0.471 291 D N 2.232 122.704 120.400 0.119 0.000 2.484 291 D HA 0.502 5.142 4.640 0.000 0.000 0.223 291 D C -0.278 176.090 176.300 0.115 0.000 1.350 291 D CA 0.772 54.839 54.000 0.111 0.000 0.940 291 D CB 0.195 41.045 40.800 0.082 0.000 1.525 291 D HN 0.925 nan 8.370 nan 0.000 0.504 292 G N 1.703 110.596 108.800 0.156 0.000 2.360 292 G HA2 0.326 4.286 3.960 0.000 0.000 0.276 292 G HA3 0.326 4.286 3.960 0.000 0.000 0.276 292 G C -3.020 171.969 174.900 0.149 0.000 1.256 292 G CA -0.738 44.437 45.100 0.124 0.000 0.890 292 G HN 0.147 nan 8.290 nan 0.000 0.486 293 P HA 0.486 nan 4.420 nan 0.000 0.271 293 P C -1.180 176.163 177.300 0.072 0.000 1.216 293 P CA 0.280 63.379 63.100 -0.002 0.000 0.771 293 P CB 0.352 32.055 31.700 0.004 0.000 0.864 294 Y N -0.553 119.742 120.300 -0.008 0.000 2.728 294 Y HA 0.852 5.402 4.550 0.000 0.000 0.330 294 Y C -1.126 174.735 175.900 -0.065 0.000 1.234 294 Y CA -1.081 57.004 58.100 -0.025 0.000 1.070 294 Y CB 0.562 39.007 38.460 -0.025 0.000 1.300 294 Y HN 0.180 nan 8.280 nan 0.000 0.467 295 T N 2.156 116.845 114.554 0.227 0.000 2.916 295 T HA 0.581 4.931 4.350 0.000 0.000 0.305 295 T C -1.443 173.360 174.700 0.172 0.000 1.119 295 T CA -0.715 61.422 62.100 0.063 0.000 1.008 295 T CB 1.527 70.281 68.868 -0.189 0.000 1.129 295 T HN 0.668 nan 8.240 nan 0.000 0.480 296 L N 2.458 123.752 121.223 0.118 0.000 2.319 296 L HA 0.624 4.964 4.340 0.000 0.000 0.281 296 L C -0.746 176.166 176.870 0.070 0.000 1.005 296 L CA -1.019 53.877 54.840 0.094 0.000 0.828 296 L CB 1.574 43.687 42.059 0.090 0.000 1.227 296 L HN 0.332 nan 8.230 nan 0.000 0.415 297 V N 3.627 123.595 119.914 0.090 0.000 2.347 297 V HA 0.184 4.304 4.120 0.000 0.000 0.280 297 V C 0.443 176.583 176.094 0.076 0.000 1.021 297 V CA -0.848 61.518 62.300 0.109 0.000 0.847 297 V CB 1.575 33.498 31.823 0.167 0.000 0.990 297 V HN 0.640 nan 8.190 nan 0.000 0.444 298 K N 4.292 124.735 120.400 0.071 0.000 2.437 298 K HA 0.363 4.683 4.320 0.000 0.000 0.277 298 K C 0.868 177.508 176.600 0.066 0.000 1.073 298 K CA 1.282 57.609 56.287 0.066 0.000 1.105 298 K CB -0.304 32.239 32.500 0.073 0.000 0.881 298 K HN 1.125 nan 8.250 nan 0.000 0.475 299 G N 2.618 111.450 108.800 0.054 0.000 2.499 299 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 299 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 299 G C -0.605 174.312 174.900 0.028 0.000 1.251 299 G CA -0.169 44.956 45.100 0.042 0.000 0.917 299 G HN 0.903 nan 8.290 nan 0.000 0.580 300 S N -1.364 114.346 115.700 0.016 0.000 2.654 300 S HA 0.776 5.246 4.470 0.000 0.000 0.283 300 S C -0.447 174.142 174.600 -0.018 0.000 1.180 300 S CA -0.166 58.032 58.200 -0.002 0.000 1.021 300 S CB 2.268 65.462 63.200 -0.009 0.000 1.018 300 S HN 1.646 nan 8.310 nan 0.000 0.532 301 V N 3.238 123.128 119.914 -0.040 0.000 2.525 301 V HA 0.453 4.573 4.120 0.000 0.000 0.299 301 V C -2.173 173.873 176.094 -0.081 0.000 1.034 301 V CA -1.881 60.373 62.300 -0.075 0.000 0.863 301 V CB 1.808 33.572 31.823 -0.097 0.000 0.999 301 V HN 0.932 nan 8.190 nan 0.000 0.423 302 P HA 0.066 nan 4.420 nan 0.000 0.274 302 P C 0.482 177.733 177.300 -0.082 0.000 1.224 302 P CA 1.420 64.469 63.100 -0.085 0.000 0.803 302 P CB 0.304 31.944 31.700 -0.101 0.000 0.876 303 G N 0.394 109.157 108.800 -0.063 0.000 2.804 303 G HA2 -0.134 3.826 3.960 0.000 0.000 0.230 303 G HA3 -0.134 3.826 3.960 0.000 0.000 0.230 303 G C -2.871 172.017 174.900 -0.021 0.000 1.386 303 G CA -0.205 44.869 45.100 -0.042 0.000 0.875 303 G HN 0.718 nan 8.290 nan 0.000 0.557 304 P HA 0.405 nan 4.420 nan 0.000 0.307 304 P C -0.966 176.348 177.300 0.022 0.000 1.307 304 P CA -0.726 62.386 63.100 0.020 0.000 0.814 304 P CB 1.110 32.837 31.700 0.045 0.000 1.311 305 D N 0.581 121.005 120.400 0.040 0.000 2.390 305 D HA 0.085 4.725 4.640 0.000 0.000 0.249 305 D C 0.602 177.006 176.300 0.172 0.000 1.144 305 D CA 0.377 54.408 54.000 0.051 0.000 0.880 305 D CB 0.594 41.449 40.800 0.090 0.000 1.182 305 D HN 0.447 nan 8.370 nan 0.000 0.451 306 K N -0.215 120.328 120.400 0.240 0.000 3.606 306 K HA -0.167 4.153 4.320 0.000 0.000 0.255 306 K C 0.676 177.442 176.600 0.276 0.000 1.053 306 K CA 0.500 56.974 56.287 0.312 0.000 1.054 306 K CB -0.668 31.960 32.500 0.213 0.000 1.288 306 K HN 0.368 nan 8.250 nan 0.000 0.553 307 R N 1.982 122.585 120.500 0.171 0.000 2.490 307 R HA 0.269 4.609 4.340 0.000 0.000 0.280 307 R C -0.372 175.965 176.300 0.062 0.000 1.077 307 R CA -0.373 55.798 56.100 0.118 0.000 1.065 307 R CB 0.492 30.813 30.300 0.035 0.000 1.003 307 R HN 0.132 nan 8.270 nan 0.000 0.470 308 L N 5.920 127.139 121.223 -0.006 0.000 2.410 308 L HA 0.184 4.524 4.340 0.000 0.000 0.273 308 L C -0.576 176.133 176.870 -0.267 0.000 1.152 308 L CA 0.093 54.751 54.840 -0.303 0.000 0.855 308 L CB 1.114 43.013 42.059 -0.266 0.000 1.129 308 L HN 0.461 nan 8.230 nan 0.000 0.463 309 V N 3.018 122.737 119.914 -0.325 0.000 3.103 309 V HA 0.753 4.873 4.120 0.000 0.000 0.318 309 V C -0.356 175.567 176.094 -0.285 0.000 1.114 309 V CA -1.045 61.072 62.300 -0.305 0.000 1.020 309 V CB 1.996 33.617 31.823 -0.337 0.000 1.085 309 V HN 0.787 nan 8.190 nan 0.000 0.446 310 R N 0.898 121.223 120.500 -0.291 0.000 2.515 310 R HA 0.526 4.866 4.340 0.000 0.000 0.291 310 R C -1.938 174.418 176.300 0.093 0.000 1.046 310 R CA -0.259 55.817 56.100 -0.041 0.000 0.914 310 R CB 1.964 32.287 30.300 0.038 0.000 1.191 310 R HN 0.739 nan 8.270 nan 0.000 0.435 311 F N 2.514 122.593 119.950 0.215 0.000 2.379 311 F HA 0.498 5.025 4.527 0.000 0.000 0.332 311 F C 0.987 176.980 175.800 0.322 0.000 1.096 311 F CA -0.300 57.820 58.000 0.199 0.000 1.105 311 F CB 0.930 39.844 39.000 -0.144 0.000 1.189 311 F HN 0.173 nan 8.300 nan 0.000 0.515 312 R N 3.094 123.849 120.500 0.425 0.000 2.584 312 R HA 0.437 4.777 4.340 0.000 0.000 0.276 312 R C -3.470 172.994 176.300 0.273 0.000 1.046 312 R CA -2.012 54.176 56.100 0.147 0.000 0.906 312 R CB 2.325 32.213 30.300 -0.687 0.000 1.215 312 R HN 0.257 nan 8.270 nan 0.000 0.449 313 P HA 0.020 nan 4.420 nan 0.000 0.264 313 P C -0.579 176.778 177.300 0.094 0.000 1.193 313 P CA 0.215 63.373 63.100 0.098 0.000 0.763 313 P CB 0.767 32.411 31.700 -0.094 0.000 0.810 314 A N 3.752 126.659 122.820 0.146 0.000 2.592 314 A HA -0.015 4.305 4.320 0.000 0.000 0.250 314 A C 1.507 179.120 177.584 0.049 0.000 1.017 314 A CA 0.468 52.570 52.037 0.108 0.000 0.794 314 A CB -0.592 18.495 19.000 0.145 0.000 0.917 314 A HN 0.559 nan 8.150 nan 0.000 0.515 315 V N 1.457 121.384 119.914 0.021 0.000 2.725 315 V HA 0.093 4.213 4.120 0.000 0.000 0.247 315 V C 1.023 177.119 176.094 0.003 0.000 1.058 315 V CA 1.397 63.700 62.300 0.005 0.000 1.080 315 V CB -0.770 31.044 31.823 -0.014 0.000 0.713 315 V HN 0.924 nan 8.190 nan 0.000 0.465 316 R N 0.745 121.245 120.500 0.000 0.000 2.585 316 R HA 0.589 4.929 4.340 0.000 0.000 0.278 316 R C -3.201 173.082 176.300 -0.028 0.000 1.663 316 R CA -1.560 54.533 56.100 -0.012 0.000 1.592 316 R CB 0.317 30.609 30.300 -0.014 0.000 1.200 316 R HN 0.276 nan 8.270 nan 0.000 0.611 317 P HA 0.261 nan 4.420 nan 0.000 0.276 317 P C -0.343 176.892 177.300 -0.109 0.000 1.252 317 P CA -0.640 62.408 63.100 -0.087 0.000 0.802 317 P CB 0.872 32.551 31.700 -0.036 0.000 1.035 318 N N -0.646 117.940 118.700 -0.190 0.000 2.503 318 N HA 0.080 4.820 4.740 0.000 0.000 0.210 318 N C -0.330 175.103 175.510 -0.128 0.000 1.077 318 N CA 0.599 53.565 53.050 -0.140 0.000 0.855 318 N CB 0.398 38.801 38.487 -0.140 0.000 1.323 318 N HN 0.445 nan 8.380 nan 0.000 0.452 319 D N 0.864 121.139 120.400 -0.208 0.000 2.299 319 D HA 0.203 4.843 4.640 0.000 0.000 0.243 319 D C -0.227 176.097 176.300 0.040 0.000 0.982 319 D CA -0.294 53.660 54.000 -0.077 0.000 0.924 319 D CB 1.993 42.766 40.800 -0.046 0.000 1.238 319 D HN -0.132 nan 8.370 nan 0.000 0.484 320 Q N 0.705 120.561 119.800 0.092 0.000 2.306 320 Q HA 0.317 4.657 4.340 0.000 0.000 0.241 320 Q C -2.440 173.668 176.000 0.180 0.000 0.948 320 Q CA -1.154 54.715 55.803 0.110 0.000 0.886 320 Q CB 0.790 29.567 28.738 0.065 0.000 1.227 320 Q HN 0.031 nan 8.270 nan 0.000 0.457 321 P HA 0.086 nan 4.420 nan 0.000 0.267 321 P C -1.220 176.114 177.300 0.057 0.000 1.200 321 P CA 0.265 63.426 63.100 0.102 0.000 0.772 321 P CB 0.546 32.280 31.700 0.056 0.000 0.855 322 R N 2.024 122.533 120.500 0.014 0.000 2.653 322 R HA 0.276 4.616 4.340 0.000 0.000 0.269 322 R C -0.383 175.902 176.300 -0.025 0.000 1.603 322 R CA -0.375 55.728 56.100 0.006 0.000 1.671 322 R CB -0.018 30.295 30.300 0.022 0.000 1.300 322 R HN 0.410 nan 8.270 nan 0.000 0.668 323 L N 1.330 122.539 121.223 -0.023 0.000 2.581 323 L HA -0.086 4.254 4.340 0.000 0.000 0.299 323 L C 0.001 176.855 176.870 -0.027 0.000 1.261 323 L CA 0.527 55.349 54.840 -0.030 0.000 0.866 323 L CB 0.004 42.050 42.059 -0.022 0.000 1.113 323 L HN 0.588 nan 8.230 nan 0.000 0.514 324 D N 0.781 121.162 120.400 -0.031 0.000 3.218 324 D HA -0.131 4.509 4.640 0.000 0.000 0.213 324 D C -2.338 173.951 176.300 -0.017 0.000 1.192 324 D CA 0.096 54.081 54.000 -0.024 0.000 0.940 324 D CB -0.737 40.051 40.800 -0.020 0.000 0.841 324 D HN 0.346 nan 8.370 nan 0.000 0.391 325 P HA 0.062 nan 4.420 nan 0.000 0.271 325 P C -0.238 177.063 177.300 0.001 0.000 1.218 325 P CA -0.166 62.929 63.100 -0.009 0.000 0.780 325 P CB 0.647 32.337 31.700 -0.015 0.000 0.901 326 E N 1.739 121.944 120.200 0.009 0.000 2.070 326 E HA 0.177 4.527 4.350 0.000 0.000 0.282 326 E C -0.869 175.744 176.600 0.022 0.000 1.104 326 E CA -0.393 56.017 56.400 0.015 0.000 0.876 326 E CB 0.223 29.934 29.700 0.018 0.000 1.055 326 E HN 0.117 nan 8.360 nan 0.000 0.401 327 V N 6.836 126.763 119.914 0.022 0.000 2.284 327 V HA 0.160 4.280 4.120 0.000 0.000 0.260 327 V C 1.230 177.349 176.094 0.041 0.000 1.084 327 V CA -0.194 62.120 62.300 0.024 0.000 0.894 327 V CB 0.550 32.381 31.823 0.014 0.000 1.119 327 V HN 0.702 nan 8.190 nan 0.000 0.484 328 R N 2.316 122.853 120.500 0.061 0.000 2.115 328 R HA 0.047 4.387 4.340 0.000 0.000 0.226 328 R C 0.017 176.416 176.300 0.164 0.000 1.100 328 R CA 1.004 57.157 56.100 0.089 0.000 0.980 328 R CB 0.256 30.605 30.300 0.081 0.000 0.875 328 R HN 0.613 nan 8.270 nan 0.000 0.445 329 Y N -0.618 119.675 120.300 -0.011 0.000 2.513 329 Y HA 0.358 4.908 4.550 0.000 0.000 0.340 329 Y C -1.629 174.232 175.900 -0.064 0.000 1.055 329 Y CA -1.482 56.599 58.100 -0.031 0.000 1.020 329 Y CB 1.674 40.116 38.460 -0.030 0.000 1.301 329 Y HN -0.367 nan 8.280 nan 0.000 0.453 330 V N 4.225 123.517 119.914 -1.036 0.000 2.577 330 V HA 0.405 4.525 4.120 0.000 0.000 0.303 330 V C -0.347 174.982 176.094 -1.275 0.000 1.042 330 V CA -0.976 60.778 62.300 -0.909 0.000 0.872 330 V CB 1.727 33.305 31.823 -0.409 0.000 0.998 330 V HN 0.798 nan 8.190 nan 0.000 0.423 331 S N 3.532 118.621 115.700 -1.018 0.000 2.481 331 S HA 0.242 4.712 4.470 0.000 0.000 0.276 331 S C 0.850 175.278 174.600 -0.286 0.000 1.247 331 S CA -0.443 57.390 58.200 -0.611 0.000 1.053 331 S CB 0.133 62.950 63.200 -0.639 0.000 0.925 331 S HN 0.748 nan 8.310 nan 0.000 0.491 332 N N 3.102 121.719 118.700 -0.139 0.000 2.220 332 N HA 0.029 4.769 4.740 0.000 0.000 0.195 332 N C 0.198 175.662 175.510 -0.076 0.000 1.123 332 N CA -0.070 52.919 53.050 -0.101 0.000 0.874 332 N CB 0.142 38.599 38.487 -0.049 0.000 0.995 332 N HN 0.784 nan 8.380 nan 0.000 0.498 333 E N 1.857 122.044 120.200 -0.022 0.000 2.529 333 E HA -0.057 4.293 4.350 0.000 0.000 0.259 333 E C -0.025 176.543 176.600 -0.053 0.000 0.966 333 E CA 0.097 56.496 56.400 -0.001 0.000 0.937 333 E CB 0.587 30.325 29.700 0.064 0.000 0.923 333 E HN -0.007 nan 8.360 nan 0.000 0.468 334 S N 3.631 119.298 115.700 -0.055 0.000 2.554 334 S HA -0.072 4.398 4.470 0.000 0.000 0.290 334 S C 0.521 175.076 174.600 -0.075 0.000 1.309 334 S CA -0.211 57.940 58.200 -0.082 0.000 1.047 334 S CB 0.287 63.456 63.200 -0.051 0.000 0.828 334 S HN 0.585 nan 8.310 nan 0.000 0.509 335 N N 3.395 122.032 118.700 -0.105 0.000 2.378 335 N HA 0.158 4.898 4.740 0.000 0.000 0.243 335 N C -0.833 174.654 175.510 -0.038 0.000 1.137 335 N CA 0.147 53.155 53.050 -0.071 0.000 0.862 335 N CB 0.387 38.817 38.487 -0.095 0.000 1.116 335 N HN 0.620 nan 8.380 nan 0.000 0.499 336 Q N -0.182 119.598 119.800 -0.033 0.000 2.290 336 Q HA 0.616 4.956 4.340 0.000 0.000 0.269 336 Q C -0.031 175.961 176.000 -0.014 0.000 1.016 336 Q CA -0.772 55.020 55.803 -0.018 0.000 0.754 336 Q CB 2.511 31.238 28.738 -0.018 0.000 1.247 336 Q HN 0.272 nan 8.270 nan 0.000 0.451 337 G N 0.000 108.795 108.800 -0.009 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 45.096 45.100 -0.006 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925