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 1vqn_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 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 Q N 0.597 120.395 119.800 -0.003 0.000 2.402 2 Q HA -0.113 4.227 4.340 0.000 0.000 0.332 2 Q C -2.128 173.870 176.000 -0.003 0.000 1.302 2 Q CA 0.701 56.501 55.803 -0.005 0.000 0.931 2 Q CB -1.063 27.671 28.738 -0.007 0.000 1.031 2 Q HN 0.330 nan 8.270 nan 0.000 0.302 3 P HA 0.161 nan 4.420 nan 0.000 0.272 3 P C -0.179 177.121 177.300 0.000 0.000 1.223 3 P CA -0.169 62.931 63.100 0.001 0.000 0.784 3 P CB 0.713 32.415 31.700 0.003 0.000 0.923 4 S N 1.600 117.300 115.700 0.001 0.000 2.608 4 S HA 0.445 4.915 4.470 0.000 0.000 0.261 4 S C 0.132 174.734 174.600 0.004 0.000 1.314 4 S CA -0.300 57.901 58.200 0.001 0.000 0.992 4 S CB 0.284 63.485 63.200 0.002 0.000 0.935 4 S HN 0.537 nan 8.310 nan 0.000 0.564 5 R N 0.931 121.434 120.500 0.005 0.000 2.979 5 R HA 0.241 4.581 4.340 0.000 0.000 0.245 5 R C -3.398 172.908 176.300 0.010 0.000 1.104 5 R CA -1.054 55.051 56.100 0.008 0.000 1.056 5 R CB 0.260 30.565 30.300 0.008 0.000 1.265 5 R HN 0.482 nan 8.270 nan 0.000 0.470 6 P HA 0.120 nan 4.420 nan 0.000 0.268 6 P C -0.584 176.730 177.300 0.023 0.000 1.208 6 P CA -0.299 62.814 63.100 0.021 0.000 0.777 6 P CB 0.454 32.171 31.700 0.028 0.000 0.875 7 R N 1.045 121.558 120.500 0.023 0.000 2.863 7 R HA 0.253 4.593 4.340 0.000 0.000 0.273 7 R C -0.289 176.041 176.300 0.050 0.000 1.057 7 R CA -0.408 55.703 56.100 0.019 0.000 1.191 7 R CB 0.078 30.381 30.300 0.006 0.000 1.104 7 R HN 0.163 nan 8.270 nan 0.000 0.519 8 K N 1.220 121.653 120.400 0.055 0.000 2.263 8 K HA 0.280 4.600 4.320 0.000 0.000 0.282 8 K C 0.218 176.973 176.600 0.259 0.000 1.089 8 K CA 0.591 56.953 56.287 0.125 0.000 0.907 8 K CB 0.653 33.224 32.500 0.118 0.000 1.148 8 K HN 0.927 nan 8.250 nan 0.000 0.470 9 G N 1.347 110.298 108.800 0.252 0.000 2.730 9 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 9 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 9 G C -0.601 174.495 174.900 0.327 0.000 1.343 9 G CA -0.525 44.782 45.100 0.345 0.000 0.826 9 G HN 0.495 nan 8.290 nan 0.000 0.582 10 S N -0.884 115.003 115.700 0.311 0.000 2.554 10 S HA 0.571 5.041 4.470 0.000 0.000 0.278 10 S C 1.085 175.914 174.600 0.382 0.000 1.242 10 S CA -0.656 57.732 58.200 0.314 0.000 1.051 10 S CB 1.084 64.513 63.200 0.382 0.000 0.986 10 S HN 0.958 nan 8.310 nan 0.000 0.502 11 L N 4.750 126.121 121.223 0.246 0.000 2.592 11 L HA 0.359 4.699 4.340 0.000 0.000 0.227 11 L C 2.056 179.001 176.870 0.124 0.000 1.127 11 L CA 0.784 55.739 54.840 0.190 0.000 0.884 11 L CB -0.609 41.504 42.059 0.090 0.000 1.065 11 L HN 0.917 nan 8.230 nan 0.000 0.457 12 G N -2.224 106.638 108.800 0.103 0.000 2.880 12 G HA2 -0.089 3.871 3.960 0.000 0.000 0.209 12 G HA3 -0.089 3.871 3.960 0.000 0.000 0.209 12 G C 0.667 175.382 174.900 -0.307 0.000 1.157 12 G CA 0.017 45.039 45.100 -0.130 0.000 0.779 12 G HN 0.287 nan 8.290 nan 0.000 0.539 13 F N 1.125 121.067 119.950 -0.013 0.000 2.855 13 F HA 0.455 4.982 4.527 0.000 0.000 0.317 13 F C 1.233 176.970 175.800 -0.104 0.000 1.169 13 F CA -0.978 56.979 58.000 -0.073 0.000 1.299 13 F CB 0.884 39.816 39.000 -0.112 0.000 0.962 13 F HN 0.080 nan 8.300 nan 0.000 0.506 14 G N 0.412 109.264 108.800 0.088 0.000 2.601 14 G HA2 0.619 4.579 3.960 0.000 0.000 0.317 14 G HA3 0.619 4.579 3.960 0.000 0.000 0.317 14 G C -2.270 172.642 174.900 0.021 0.000 1.246 14 G CA -1.249 43.886 45.100 0.059 0.000 1.012 14 G HN -0.055 nan 8.290 nan 0.000 0.494 15 P HA 0.333 nan 4.420 nan 0.000 0.274 15 P C -0.602 176.692 177.300 -0.010 0.000 1.231 15 P CA -0.584 62.547 63.100 0.052 0.000 0.790 15 P CB 1.222 32.956 31.700 0.057 0.000 0.951 16 R N 1.301 121.799 120.500 -0.004 0.000 4.154 16 R HA 0.093 4.433 4.340 0.000 0.000 0.186 16 R C 0.728 177.059 176.300 0.051 0.000 1.750 16 R CA 0.098 56.090 56.100 -0.179 0.000 1.431 16 R CB -0.699 29.525 30.300 -0.125 0.000 1.383 16 R HN 0.468 nan 8.270 nan 0.000 0.788 17 K N -0.518 119.925 120.400 0.073 0.000 2.245 17 K HA 0.465 4.785 4.320 0.000 0.000 0.234 17 K C -0.480 176.297 176.600 0.296 0.000 1.021 17 K CA -1.007 55.388 56.287 0.179 0.000 0.898 17 K CB 1.399 33.964 32.500 0.108 0.000 1.163 17 K HN -0.012 nan 8.250 nan 0.000 0.459 18 R N 0.950 121.583 120.500 0.222 0.000 2.489 18 R HA 0.030 4.370 4.340 0.000 0.000 0.287 18 R C 0.081 176.516 176.300 0.224 0.000 1.053 18 R CA -0.092 56.167 56.100 0.265 0.000 1.036 18 R CB 0.901 31.325 30.300 0.208 0.000 0.966 18 R HN 0.635 nan 8.270 nan 0.000 0.432 19 S N 1.340 117.144 115.700 0.173 0.000 2.560 19 S HA -0.028 4.442 4.470 0.000 0.000 0.284 19 S C 1.142 175.776 174.600 0.057 0.000 1.327 19 S CA -0.289 57.917 58.200 0.011 0.000 1.055 19 S CB 0.971 64.028 63.200 -0.237 0.000 0.868 19 S HN 0.607 nan 8.310 nan 0.000 0.506 20 T N 3.522 118.092 114.554 0.028 0.000 2.851 20 T HA 0.065 4.415 4.350 0.000 0.000 0.262 20 T C 0.384 175.102 174.700 0.030 0.000 1.043 20 T CA 0.851 62.977 62.100 0.042 0.000 1.140 20 T CB -0.020 68.865 68.868 0.029 0.000 0.872 20 T HN 0.541 nan 8.240 nan 0.000 0.446 21 S N 0.742 116.431 115.700 -0.017 0.000 2.473 21 S HA 0.303 4.773 4.470 0.000 0.000 0.307 21 S C 0.714 175.265 174.600 -0.081 0.000 1.094 21 S CA -0.702 57.483 58.200 -0.024 0.000 1.070 21 S CB 2.463 65.646 63.200 -0.029 0.000 1.019 21 S HN 0.375 nan 8.310 nan 0.000 0.480 22 E N 2.259 122.434 120.200 -0.043 0.000 2.274 22 E HA -0.049 4.301 4.350 0.000 0.000 0.194 22 E C -0.092 176.438 176.600 -0.116 0.000 0.996 22 E CA 0.657 57.001 56.400 -0.094 0.000 0.840 22 E CB 0.260 29.988 29.700 0.046 0.000 0.772 22 E HN 0.521 nan 8.360 nan 0.000 0.491 23 T N 3.442 117.948 114.554 -0.080 0.000 2.794 23 T HA 0.204 4.554 4.350 0.000 0.000 0.296 23 T C -2.474 172.140 174.700 -0.144 0.000 0.949 23 T CA -1.408 60.632 62.100 -0.100 0.000 1.101 23 T CB 1.363 70.203 68.868 -0.047 0.000 0.905 23 T HN 0.058 nan 8.240 nan 0.000 0.516 24 P HA 0.237 nan 4.420 nan 0.000 0.272 24 P C -0.474 176.650 177.300 -0.294 0.000 1.223 24 P CA -0.478 62.444 63.100 -0.297 0.000 0.784 24 P CB 0.542 31.991 31.700 -0.420 0.000 0.923 25 R N 2.552 122.877 120.500 -0.293 0.000 2.468 25 R HA 0.354 4.694 4.340 0.000 0.000 0.302 25 R C -0.496 175.657 176.300 -0.245 0.000 1.041 25 R CA -0.625 55.362 56.100 -0.188 0.000 0.899 25 R CB -0.014 30.249 30.300 -0.062 0.000 1.167 25 R HN 0.446 nan 8.270 nan 0.000 0.483 26 F N 1.946 121.775 119.950 -0.202 0.000 2.602 26 F HA -0.056 4.471 4.527 0.000 0.000 0.367 26 F C 1.889 177.466 175.800 -0.371 0.000 1.126 26 F CA 0.523 58.280 58.000 -0.405 0.000 1.321 26 F CB 0.619 39.093 39.000 -0.877 0.000 1.094 26 F HN 0.552 nan 8.300 nan 0.000 0.594 27 N N -0.468 118.161 118.700 -0.117 0.000 2.214 27 N HA 0.221 4.961 4.740 0.000 0.000 0.214 27 N C -0.738 174.672 175.510 -0.166 0.000 1.132 27 N CA -0.188 52.796 53.050 -0.110 0.000 0.856 27 N CB 0.565 39.011 38.487 -0.067 0.000 1.020 27 N HN 0.348 nan 8.380 nan 0.000 0.509 28 S N -0.710 114.776 115.700 -0.357 0.000 2.565 28 S HA 0.451 4.921 4.470 0.000 0.000 0.269 28 S C -2.006 172.183 174.600 -0.685 0.000 1.153 28 S CA -0.778 57.220 58.200 -0.338 0.000 0.835 28 S CB 0.868 63.973 63.200 -0.159 0.000 1.122 28 S HN 0.342 nan 8.310 nan 0.000 0.462 29 W N 0.965 122.233 121.300 -0.053 0.000 2.962 29 W HA 0.555 5.215 4.660 0.000 0.000 0.341 29 W C -2.652 173.823 176.519 -0.074 0.000 1.155 29 W CA -1.825 55.463 57.345 -0.095 0.000 1.165 29 W CB 0.242 29.653 29.460 -0.081 0.000 1.435 29 W HN 0.411 nan 8.180 nan 0.000 0.546 30 P HA 0.073 nan 4.420 nan 0.000 0.270 30 P C -0.189 177.160 177.300 0.081 0.000 1.227 30 P CA -0.176 62.980 63.100 0.094 0.000 0.788 30 P CB 0.520 32.265 31.700 0.075 0.000 0.926 31 S N -0.015 115.712 115.700 0.044 0.000 2.601 31 S HA 0.205 4.675 4.470 0.000 0.000 0.271 31 S C -0.195 174.411 174.600 0.010 0.000 1.305 31 S CA -0.812 57.405 58.200 0.028 0.000 1.022 31 S CB 0.284 63.495 63.200 0.018 0.000 0.940 31 S HN 0.267 nan 8.310 nan 0.000 0.525 32 D N 2.426 122.826 120.400 -0.000 0.000 2.401 32 D HA 0.251 4.891 4.640 0.000 0.000 0.254 32 D C 0.053 176.343 176.300 -0.017 0.000 1.192 32 D CA 0.320 54.311 54.000 -0.016 0.000 0.885 32 D CB 0.784 41.572 40.800 -0.021 0.000 1.147 32 D HN 0.587 nan 8.370 nan 0.000 0.478 33 D N 0.970 121.356 120.400 -0.025 0.000 2.874 33 D HA 0.101 4.741 4.640 0.000 0.000 0.165 33 D C 1.305 177.584 176.300 -0.036 0.000 1.410 33 D CA -0.199 53.787 54.000 -0.024 0.000 1.561 33 D CB -0.324 40.465 40.800 -0.018 0.000 1.417 33 D HN 0.386 nan 8.370 nan 0.000 0.196 34 G N 0.954 109.729 108.800 -0.042 0.000 2.313 34 G HA2 -0.004 3.956 3.960 0.000 0.000 0.283 34 G HA3 -0.004 3.956 3.960 0.000 0.000 0.283 34 G C 0.308 175.164 174.900 -0.073 0.000 1.476 34 G CA 0.039 45.106 45.100 -0.055 0.000 1.054 34 G HN 0.174 nan 8.290 nan 0.000 0.550 35 Q N 0.294 120.036 119.800 -0.096 0.000 2.471 35 Q HA 0.223 4.563 4.340 0.000 0.000 0.223 35 Q C -2.133 173.769 176.000 -0.164 0.000 1.045 35 Q CA -1.286 54.435 55.803 -0.138 0.000 0.956 35 Q CB 0.297 28.935 28.738 -0.167 0.000 1.249 35 Q HN 0.210 nan 8.270 nan 0.000 0.549 36 P HA 0.168 nan 4.420 nan 0.000 0.270 36 P C -0.826 176.370 177.300 -0.173 0.000 1.223 36 P CA 0.082 63.069 63.100 -0.188 0.000 0.785 36 P CB 0.538 32.106 31.700 -0.220 0.000 0.923 37 G N -0.724 108.105 108.800 0.048 0.000 2.429 37 G HA2 0.302 4.262 3.960 0.000 0.000 0.300 37 G HA3 0.302 4.262 3.960 0.000 0.000 0.300 37 G C -1.463 173.441 174.900 0.007 0.000 1.598 37 G CA -0.624 44.534 45.100 0.097 0.000 0.863 37 G HN 0.317 nan 8.290 nan 0.000 0.614 38 V N 1.289 121.192 119.914 -0.018 0.000 2.529 38 V HA 0.100 4.220 4.120 0.000 0.000 0.292 38 V C 0.947 177.010 176.094 -0.051 0.000 1.028 38 V CA 0.499 62.761 62.300 -0.064 0.000 1.074 38 V CB 1.095 32.895 31.823 -0.038 0.000 0.958 38 V HN 0.722 nan 8.190 nan 0.000 0.481 39 Q N 3.773 123.528 119.800 -0.075 0.000 2.642 39 Q HA 0.483 4.823 4.340 0.000 0.000 0.319 39 Q C 0.645 176.768 176.000 0.206 0.000 1.030 39 Q CA 0.130 55.938 55.803 0.008 0.000 0.943 39 Q CB 0.599 29.347 28.738 0.016 0.000 1.323 39 Q HN 1.012 nan 8.270 nan 0.000 0.419 40 G N 0.141 109.091 108.800 0.250 0.000 2.347 40 G HA2 0.285 4.245 3.960 0.000 0.000 0.303 40 G HA3 0.285 4.245 3.960 0.000 0.000 0.303 40 G C -2.089 173.187 174.900 0.627 0.000 1.481 40 G CA -0.803 44.602 45.100 0.509 0.000 0.914 40 G HN 0.146 nan 8.290 nan 0.000 0.638 41 F N -0.132 120.139 119.950 0.536 0.000 3.090 41 F HA 0.903 5.430 4.527 0.000 0.000 0.324 41 F C -0.579 175.478 175.800 0.428 0.000 1.189 41 F CA 0.240 58.484 58.000 0.407 0.000 0.907 41 F CB 1.467 40.691 39.000 0.373 0.000 1.445 41 F HN 1.559 nan 8.300 nan 0.000 0.500 42 A N 0.409 123.123 122.820 -0.175 0.000 2.610 42 A HA 0.879 5.199 4.320 0.000 0.000 0.291 42 A C -1.137 176.461 177.584 0.023 0.000 1.086 42 A CA -0.139 51.909 52.037 0.018 0.000 0.677 42 A CB 1.303 20.197 19.000 -0.176 0.000 1.278 42 A HN 1.736 nan 8.150 nan 0.000 0.414 43 G N -1.352 107.453 108.800 0.008 0.000 2.606 43 G HA2 0.581 4.541 3.960 0.000 0.000 0.300 43 G HA3 0.581 4.541 3.960 0.000 0.000 0.300 43 G C -2.237 172.505 174.900 -0.264 0.000 1.360 43 G CA -0.455 44.667 45.100 0.037 0.000 0.783 43 G HN 0.677 nan 8.290 nan 0.000 0.484 44 Y N 0.644 120.993 120.300 0.082 0.000 2.328 44 Y HA 0.496 5.046 4.550 0.000 0.000 0.336 44 Y C 0.738 176.618 175.900 -0.033 0.000 0.960 44 Y CA -0.732 57.392 58.100 0.040 0.000 1.134 44 Y CB 2.088 40.606 38.460 0.096 0.000 1.166 44 Y HN 0.468 nan 8.280 nan 0.000 0.464 45 K N 1.921 122.319 120.400 -0.004 0.000 2.451 45 K HA 0.309 4.629 4.320 0.000 0.000 0.280 45 K C 0.275 176.612 176.600 -0.438 0.000 1.020 45 K CA 0.632 56.821 56.287 -0.164 0.000 1.008 45 K CB 0.639 33.053 32.500 -0.144 0.000 0.917 45 K HN 0.930 nan 8.250 nan 0.000 0.478 46 A N 3.554 125.932 122.820 -0.737 0.000 1.988 46 A HA 0.420 4.740 4.320 0.000 0.000 0.201 46 A C 0.709 177.579 177.584 -1.191 0.000 1.410 46 A CA 0.975 52.058 52.037 -1.590 0.000 0.832 46 A CB 0.257 18.381 19.000 -1.462 0.000 0.981 46 A HN 0.873 nan 8.150 nan 0.000 0.492 47 G N -1.722 106.566 108.800 -0.853 0.000 2.335 47 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 47 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 47 G C -1.335 173.488 174.900 -0.128 0.000 1.261 47 G CA -0.464 44.407 45.100 -0.381 0.000 0.871 47 G HN 0.200 nan 8.290 nan 0.000 0.491 48 M N 0.379 120.082 119.600 0.171 0.000 2.619 48 M HA 0.719 5.199 4.480 0.000 0.000 0.297 48 M C -0.155 176.280 176.300 0.225 0.000 1.229 48 M CA -0.664 54.725 55.300 0.149 0.000 0.860 48 M CB 2.854 35.504 32.600 0.084 0.000 1.741 48 M HN 1.032 nan 8.290 nan 0.000 0.462 49 T N -2.765 111.875 114.554 0.144 0.000 2.665 49 T HA 0.589 4.939 4.350 0.000 0.000 0.303 49 T C -1.339 173.430 174.700 0.116 0.000 1.334 49 T CA -1.032 61.126 62.100 0.095 0.000 1.011 49 T CB 1.625 70.475 68.868 -0.029 0.000 1.573 49 T HN 0.812 nan 8.240 nan 0.000 0.492 50 H N -1.164 117.898 119.070 -0.015 0.000 2.731 50 H HA 0.881 5.437 4.556 0.000 0.000 0.368 50 H C -1.421 173.883 175.328 -0.040 0.000 1.168 50 H CA -1.216 54.829 56.048 -0.005 0.000 1.181 50 H CB 1.526 31.302 29.762 0.025 0.000 1.743 50 H HN 0.673 nan 8.280 nan 0.000 0.547 51 V N 1.534 121.479 119.914 0.053 0.000 2.876 51 V HA 0.408 4.528 4.120 0.000 0.000 0.312 51 V C -1.078 175.080 176.094 0.107 0.000 1.085 51 V CA -0.740 61.550 62.300 -0.017 0.000 0.945 51 V CB 2.126 33.933 31.823 -0.026 0.000 1.017 51 V HN 0.650 nan 8.190 nan 0.000 0.428 52 V N 6.981 126.980 119.914 0.142 0.000 2.383 52 V HA 0.524 4.644 4.120 0.000 0.000 0.275 52 V C -0.289 175.867 176.094 0.104 0.000 1.036 52 V CA -0.375 62.020 62.300 0.160 0.000 0.889 52 V CB 1.089 33.037 31.823 0.209 0.000 0.985 52 V HN 0.661 nan 8.190 nan 0.000 0.459 53 L N 4.904 126.175 121.223 0.080 0.000 2.341 53 L HA 0.602 4.942 4.340 0.000 0.000 0.267 53 L C -0.161 176.739 176.870 0.050 0.000 1.009 53 L CA -0.390 54.485 54.840 0.058 0.000 0.819 53 L CB 2.285 44.373 42.059 0.048 0.000 1.323 53 L HN 0.377 nan 8.230 nan 0.000 0.425 54 V N 2.904 122.842 119.914 0.040 0.000 2.408 54 V HA 0.204 4.324 4.120 0.000 0.000 0.267 54 V C 0.496 176.608 176.094 0.031 0.000 1.047 54 V CA -0.838 61.482 62.300 0.034 0.000 0.937 54 V CB 0.827 32.667 31.823 0.028 0.000 0.999 54 V HN 0.740 nan 8.190 nan 0.000 0.472 55 N N 4.216 122.936 118.700 0.032 0.000 2.223 55 N HA -0.130 4.610 4.740 0.000 0.000 0.271 55 N C 0.708 176.235 175.510 0.029 0.000 1.315 55 N CA 0.604 53.673 53.050 0.032 0.000 0.835 55 N CB 0.676 39.181 38.487 0.030 0.000 1.066 55 N HN 0.783 nan 8.380 nan 0.000 0.486 56 D N 2.663 123.081 120.400 0.031 0.000 2.262 56 D HA -0.061 4.579 4.640 0.000 0.000 0.212 56 D C -0.272 176.048 176.300 0.033 0.000 0.964 56 D CA 0.229 54.246 54.000 0.028 0.000 0.875 56 D CB 0.222 41.037 40.800 0.025 0.000 0.996 56 D HN 0.678 nan 8.370 nan 0.000 0.497 57 E N 1.967 122.191 120.200 0.041 0.000 2.606 57 E HA -0.062 4.288 4.350 0.000 0.000 0.248 57 E C -1.613 175.007 176.600 0.033 0.000 1.005 57 E CA -0.953 55.473 56.400 0.044 0.000 0.946 57 E CB 1.162 30.890 29.700 0.047 0.000 0.928 57 E HN 0.163 nan 8.360 nan 0.000 0.494 58 P HA -0.081 nan 4.420 nan 0.000 0.237 58 P C -0.064 177.249 177.300 0.022 0.000 1.178 58 P CA 0.752 63.866 63.100 0.024 0.000 0.766 58 P CB 0.433 32.147 31.700 0.023 0.000 0.876 59 N N -0.812 117.903 118.700 0.024 0.000 2.184 59 N HA 0.030 4.770 4.740 0.000 0.000 0.206 59 N C 0.266 175.788 175.510 0.020 0.000 1.151 59 N CA 0.166 53.229 53.050 0.021 0.000 0.878 59 N CB 0.539 39.039 38.487 0.020 0.000 1.014 59 N HN 0.045 nan 8.380 nan 0.000 0.512 60 S N 1.434 117.147 115.700 0.023 0.000 2.499 60 S HA 0.342 4.812 4.470 0.000 0.000 0.279 60 S C -1.723 172.888 174.600 0.019 0.000 1.219 60 S CA -1.363 56.849 58.200 0.022 0.000 1.062 60 S CB 1.504 64.719 63.200 0.026 0.000 0.978 60 S HN -0.117 nan 8.310 nan 0.000 0.489 61 P HA 0.029 nan 4.420 nan 0.000 0.226 61 P C 0.446 177.755 177.300 0.015 0.000 1.146 61 P CA 0.848 63.956 63.100 0.014 0.000 0.773 61 P CB 0.106 31.813 31.700 0.013 0.000 0.772 62 R N -0.660 119.850 120.500 0.018 0.000 2.393 62 R HA 0.118 4.458 4.340 0.000 0.000 0.244 62 R C 0.481 176.793 176.300 0.020 0.000 0.920 62 R CA -0.261 55.850 56.100 0.018 0.000 1.076 62 R CB 0.015 30.327 30.300 0.020 0.000 1.119 62 R HN 0.290 nan 8.270 nan 0.000 0.524 63 E N 0.914 121.126 120.200 0.020 0.000 2.652 63 E HA -0.090 4.260 4.350 0.000 0.000 0.255 63 E C 0.606 177.217 176.600 0.019 0.000 0.952 63 E CA 1.054 57.466 56.400 0.021 0.000 0.947 63 E CB 0.191 29.902 29.700 0.019 0.000 0.912 63 E HN 0.459 nan 8.360 nan 0.000 0.489 64 G N 3.825 112.637 108.800 0.020 0.000 2.132 64 G HA2 -0.260 3.700 3.960 0.000 0.000 0.234 64 G HA3 -0.260 3.700 3.960 0.000 0.000 0.234 64 G C 0.033 174.945 174.900 0.019 0.000 0.989 64 G CA 0.334 45.445 45.100 0.018 0.000 0.676 64 G HN 0.471 nan 8.290 nan 0.000 0.522 65 M N 0.225 119.838 119.600 0.022 0.000 2.664 65 M HA 0.430 4.910 4.480 0.000 0.000 0.314 65 M C -0.018 176.298 176.300 0.028 0.000 1.200 65 M CA -0.955 54.358 55.300 0.022 0.000 0.916 65 M CB 1.310 33.922 32.600 0.020 0.000 1.717 65 M HN -0.031 nan 8.290 nan 0.000 0.470 66 E N 2.286 122.504 120.200 0.028 0.000 2.415 66 E HA 0.063 4.413 4.350 0.000 0.000 0.263 66 E C -0.968 175.657 176.600 0.042 0.000 0.995 66 E CA 0.582 57.004 56.400 0.037 0.000 0.915 66 E CB 0.564 30.284 29.700 0.033 0.000 0.951 66 E HN 0.466 nan 8.360 nan 0.000 0.449 67 E N 1.393 121.625 120.200 0.053 0.000 2.291 67 E HA 0.199 4.549 4.350 0.000 0.000 0.276 67 E C -1.316 175.328 176.600 0.074 0.000 0.896 67 E CA -0.395 56.038 56.400 0.054 0.000 0.774 67 E CB 1.359 31.088 29.700 0.047 0.000 1.227 67 E HN 0.203 nan 8.360 nan 0.000 0.413 68 T N 2.447 117.047 114.554 0.077 0.000 2.832 68 T HA 0.358 4.708 4.350 0.000 0.000 0.296 68 T C -0.537 174.215 174.700 0.087 0.000 0.968 68 T CA -0.303 61.861 62.100 0.106 0.000 1.107 68 T CB 0.773 69.694 68.868 0.089 0.000 0.916 68 T HN 0.155 nan 8.240 nan 0.000 0.517 69 V N 6.501 126.480 119.914 0.110 0.000 2.638 69 V HA 0.380 4.500 4.120 0.000 0.000 0.306 69 V C -2.458 173.701 176.094 0.108 0.000 1.052 69 V CA -2.321 60.032 62.300 0.088 0.000 0.885 69 V CB 1.973 33.839 31.823 0.071 0.000 0.999 69 V HN 0.653 nan 8.190 nan 0.000 0.424 70 P HA 0.368 nan 4.420 nan 0.000 0.275 70 P C -0.973 176.370 177.300 0.073 0.000 1.227 70 P CA -0.064 63.089 63.100 0.089 0.000 0.781 70 P CB 1.041 32.773 31.700 0.055 0.000 0.906 71 V N 3.029 122.986 119.914 0.072 0.000 2.841 71 V HA 0.360 4.480 4.120 0.000 0.000 0.310 71 V C -0.341 175.776 176.094 0.038 0.000 1.090 71 V CA -0.360 61.969 62.300 0.049 0.000 0.930 71 V CB 2.689 34.533 31.823 0.035 0.000 1.014 71 V HN 0.430 nan 8.190 nan 0.000 0.425 72 T N 3.866 118.433 114.554 0.021 0.000 2.758 72 T HA 0.436 4.786 4.350 0.000 0.000 0.285 72 T C -0.289 174.391 174.700 -0.033 0.000 0.981 72 T CA -0.266 61.826 62.100 -0.013 0.000 0.965 72 T CB 1.283 70.137 68.868 -0.023 0.000 0.927 72 T HN 0.356 nan 8.240 nan 0.000 0.448 73 V N 5.976 125.825 119.914 -0.109 0.000 2.427 73 V HA 0.334 4.454 4.120 0.000 0.000 0.268 73 V C 0.173 176.155 176.094 -0.188 0.000 1.046 73 V CA -0.279 61.929 62.300 -0.154 0.000 0.970 73 V CB 0.084 31.747 31.823 -0.268 0.000 1.001 73 V HN 0.760 nan 8.190 nan 0.000 0.476 74 I N 4.490 125.050 120.570 -0.018 0.000 2.406 74 I HA 0.382 4.552 4.170 0.000 0.000 0.290 74 I C 0.264 176.459 176.117 0.130 0.000 0.999 74 I CA -0.542 60.783 61.300 0.042 0.000 1.124 74 I CB 1.917 40.037 38.000 0.200 0.000 1.289 74 I HN 0.556 nan 8.210 nan 0.000 0.441 75 E N 4.720 125.003 120.200 0.137 0.000 2.180 75 E HA 0.164 4.514 4.350 0.000 0.000 0.283 75 E C -0.273 176.485 176.600 0.264 0.000 1.061 75 E CA -0.096 56.436 56.400 0.219 0.000 0.861 75 E CB 0.837 30.685 29.700 0.247 0.000 1.056 75 E HN 0.559 nan 8.360 nan 0.000 0.407 76 T N 0.878 115.577 114.554 0.242 0.000 3.377 76 T HA 0.320 4.670 4.350 0.000 0.000 0.270 76 T C -2.516 172.371 174.700 0.312 0.000 1.586 76 T CA -2.058 60.232 62.100 0.317 0.000 1.487 76 T CB 0.292 69.314 68.868 0.256 0.000 0.994 76 T HN 0.100 nan 8.240 nan 0.000 0.689 77 P HA 0.256 nan 4.420 nan 0.000 0.271 77 P C -2.496 174.962 177.300 0.263 0.000 1.244 77 P CA -1.150 62.067 63.100 0.195 0.000 0.793 77 P CB -0.383 31.409 31.700 0.152 0.000 0.984 78 P HA 0.125 nan 4.420 nan 0.000 0.269 78 P C -0.225 177.109 177.300 0.056 0.000 1.209 78 P CA 0.783 63.983 63.100 0.167 0.000 0.776 78 P CB 0.316 32.063 31.700 0.080 0.000 0.876 79 M N 2.035 121.579 119.600 -0.093 0.000 2.872 79 M HA 0.502 4.982 4.480 0.000 0.000 0.290 79 M C 0.236 176.416 176.300 -0.200 0.000 1.180 79 M CA -0.744 54.372 55.300 -0.306 0.000 0.839 79 M CB 1.606 33.844 32.600 -0.605 0.000 1.667 79 M HN 0.098 nan 8.290 nan 0.000 0.512 80 R N 0.452 120.830 120.500 -0.203 0.000 2.500 80 R HA 0.479 4.819 4.340 0.000 0.000 0.299 80 R C -1.317 174.984 176.300 0.002 0.000 1.038 80 R CA -0.524 55.538 56.100 -0.063 0.000 0.903 80 R CB 1.580 31.739 30.300 -0.234 0.000 1.177 80 R HN 0.783 nan 8.270 nan 0.000 0.455 81 A N 3.006 125.875 122.820 0.081 0.000 2.544 81 A HA 0.116 4.436 4.320 0.000 0.000 0.301 81 A C 1.083 178.598 177.584 -0.115 0.000 1.368 81 A CA -0.265 51.715 52.037 -0.096 0.000 1.045 81 A CB 0.304 19.120 19.000 -0.308 0.000 1.129 81 A HN 0.567 nan 8.150 nan 0.000 0.540 82 V N 1.861 121.711 119.914 -0.107 0.000 3.306 82 V HA 0.378 4.498 4.120 0.000 0.000 0.264 82 V C 1.006 176.828 176.094 -0.454 0.000 1.149 82 V CA 1.842 64.072 62.300 -0.116 0.000 1.143 82 V CB -0.570 31.322 31.823 0.115 0.000 0.767 82 V HN 1.135 nan 8.190 nan 0.000 0.476 83 A N -0.356 122.127 122.820 -0.561 0.000 2.601 83 A HA 0.627 4.947 4.320 0.000 0.000 0.291 83 A C -1.781 175.555 177.584 -0.412 0.000 1.075 83 A CA -0.401 51.188 52.037 -0.747 0.000 0.671 83 A CB 1.433 19.394 19.000 -1.731 0.000 1.277 83 A HN 0.036 nan 8.150 nan 0.000 0.417 84 L N 1.716 122.763 121.223 -0.295 0.000 2.345 84 L HA 0.607 4.947 4.340 0.000 0.000 0.274 84 L C -0.184 176.629 176.870 -0.096 0.000 0.999 84 L CA -0.266 54.478 54.840 -0.161 0.000 0.849 84 L CB 0.868 42.859 42.059 -0.113 0.000 1.220 84 L HN 0.964 nan 8.230 nan 0.000 0.422 85 R N 4.139 124.595 120.500 -0.074 0.000 2.428 85 R HA 0.800 5.140 4.340 0.000 0.000 0.294 85 R C -1.044 175.237 176.300 -0.032 0.000 1.000 85 R CA -0.269 55.797 56.100 -0.055 0.000 0.960 85 R CB 1.648 31.909 30.300 -0.064 0.000 1.076 85 R HN 0.772 nan 8.270 nan 0.000 0.475 86 A N 3.728 126.503 122.820 -0.075 0.000 2.355 86 A HA 0.527 4.847 4.320 0.000 0.000 0.317 86 A C -1.742 175.784 177.584 -0.096 0.000 1.094 86 A CA -0.594 51.438 52.037 -0.008 0.000 0.764 86 A CB 0.891 19.895 19.000 0.006 0.000 1.230 86 A HN 0.698 nan 8.150 nan 0.000 0.448 87 Y N 0.650 120.954 120.300 0.007 0.000 2.420 87 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 87 Y C 0.683 176.598 175.900 0.024 0.000 1.094 87 Y CA -0.412 57.702 58.100 0.023 0.000 1.126 87 Y CB 1.693 40.167 38.460 0.023 0.000 1.217 87 Y HN 0.821 nan 8.280 nan 0.000 0.462 88 E N 0.796 121.095 120.200 0.166 0.000 2.244 88 E HA 0.397 4.747 4.350 0.000 0.000 0.266 88 E C -1.504 175.167 176.600 0.118 0.000 0.914 88 E CA -1.072 55.397 56.400 0.115 0.000 0.794 88 E CB 1.499 31.246 29.700 0.079 0.000 1.210 88 E HN 0.382 nan 8.360 nan 0.000 0.414 89 D N 1.883 122.333 120.400 0.084 0.000 2.264 89 D HA 0.246 4.886 4.640 0.000 0.000 0.250 89 D C -0.367 175.962 176.300 0.048 0.000 1.113 89 D CA 0.187 54.226 54.000 0.064 0.000 0.871 89 D CB 1.690 42.516 40.800 0.042 0.000 1.167 89 D HN 0.599 nan 8.370 nan 0.000 0.447 90 T N -1.259 113.319 114.554 0.040 0.000 2.841 90 T HA 0.430 4.780 4.350 0.000 0.000 0.296 90 T C -2.295 172.341 174.700 -0.106 0.000 1.166 90 T CA -1.753 60.349 62.100 0.003 0.000 1.007 90 T CB 1.840 70.764 68.868 0.093 0.000 1.253 90 T HN -0.150 nan 8.240 nan 0.000 0.511 91 P HA 0.009 nan 4.420 nan 0.000 0.222 91 P C 0.034 176.972 177.300 -0.602 0.000 1.142 91 P CA 1.096 63.881 63.100 -0.525 0.000 0.788 91 P CB -0.242 30.985 31.700 -0.788 0.000 0.767 92 Y N -2.091 118.229 120.300 0.033 0.000 2.607 92 Y HA 0.484 5.034 4.550 0.000 0.000 0.266 92 Y C 1.551 177.476 175.900 0.042 0.000 1.178 92 Y CA -0.034 58.087 58.100 0.034 0.000 1.226 92 Y CB 0.070 38.551 38.460 0.035 0.000 1.144 92 Y HN -0.064 nan 8.280 nan 0.000 0.528 93 G N 0.512 109.372 108.800 0.100 0.000 2.500 93 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 93 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 93 G C -0.982 173.988 174.900 0.118 0.000 1.283 93 G CA -1.114 44.043 45.100 0.095 0.000 0.960 93 G HN 0.128 nan 8.290 nan 0.000 0.528 94 Q N 0.296 120.170 119.800 0.123 0.000 2.288 94 Q HA 0.614 4.954 4.340 0.000 0.000 0.254 94 Q C 0.273 176.438 176.000 0.274 0.000 0.932 94 Q CA 0.073 55.985 55.803 0.183 0.000 0.902 94 Q CB 1.136 29.947 28.738 0.121 0.000 1.203 94 Q HN 0.488 nan 8.270 nan 0.000 0.415 95 R N 2.442 123.119 120.500 0.294 0.000 2.673 95 R HA 0.409 4.749 4.340 0.000 0.000 0.281 95 R C -2.717 173.620 176.300 0.063 0.000 0.991 95 R CA -2.250 53.977 56.100 0.212 0.000 0.896 95 R CB 1.737 32.117 30.300 0.135 0.000 1.201 95 R HN 0.397 nan 8.270 nan 0.000 0.457 96 P HA -0.006 nan 4.420 nan 0.000 0.265 96 P C -0.110 177.084 177.300 -0.177 0.000 1.193 96 P CA 0.196 63.031 63.100 -0.443 0.000 0.765 96 P CB 0.793 32.288 31.700 -0.342 0.000 0.823 97 L N 2.056 123.182 121.223 -0.160 0.000 2.453 97 L HA 0.224 4.564 4.340 0.000 0.000 0.190 97 L C 0.431 177.284 176.870 -0.028 0.000 1.093 97 L CA 1.080 55.890 54.840 -0.051 0.000 0.834 97 L CB 0.316 42.366 42.059 -0.016 0.000 1.090 97 L HN 0.489 nan 8.230 nan 0.000 0.489 98 T N -2.835 111.701 114.554 -0.030 0.000 2.693 98 T HA 0.450 4.800 4.350 0.000 0.000 0.304 98 T C -1.333 173.394 174.700 0.045 0.000 1.471 98 T CA -0.905 61.213 62.100 0.030 0.000 0.993 98 T CB 2.257 71.164 68.868 0.065 0.000 1.554 98 T HN 0.033 nan 8.240 nan 0.000 0.496 99 E N -0.212 120.072 120.200 0.140 0.000 2.340 99 E HA 0.623 4.973 4.350 0.000 0.000 0.273 99 E C -1.521 175.261 176.600 0.303 0.000 0.891 99 E CA -1.066 55.439 56.400 0.176 0.000 0.757 99 E CB 2.887 32.759 29.700 0.287 0.000 1.231 99 E HN 0.428 nan 8.360 nan 0.000 0.439 100 V N 2.603 122.636 119.914 0.197 0.000 2.334 100 V HA 0.313 4.433 4.120 0.000 0.000 0.281 100 V C -0.838 175.379 176.094 0.204 0.000 1.016 100 V CA -0.676 61.805 62.300 0.301 0.000 0.832 100 V CB -0.051 31.849 31.823 0.128 0.000 0.999 100 V HN 0.603 nan 8.190 nan 0.000 0.439 101 W N 2.904 124.343 121.300 0.232 0.000 2.380 101 W HA 0.701 5.361 4.660 0.000 0.000 0.441 101 W C 1.040 177.671 176.519 0.187 0.000 1.762 101 W CA -0.010 57.414 57.345 0.130 0.000 1.905 101 W CB 0.883 30.316 29.460 -0.046 0.000 1.624 101 W HN 0.612 nan 8.180 nan 0.000 0.717 102 T N -3.399 111.390 114.554 0.393 0.000 2.598 102 T HA 0.379 4.729 4.350 0.000 0.000 0.254 102 T C -0.099 174.537 174.700 -0.108 0.000 0.889 102 T CA -0.403 61.744 62.100 0.080 0.000 1.091 102 T CB 1.370 70.179 68.868 -0.100 0.000 1.437 102 T HN 0.405 nan 8.240 nan 0.000 0.542 103 D N -0.530 119.656 120.400 -0.356 0.000 2.626 103 D HA 0.115 4.755 4.640 0.000 0.000 0.274 103 D C 0.034 175.918 176.300 -0.693 0.000 1.045 103 D CA 0.041 53.808 54.000 -0.390 0.000 0.925 103 D CB 0.378 41.104 40.800 -0.123 0.000 1.260 103 D HN 0.612 nan 8.370 nan 0.000 0.490 104 E N 0.792 120.676 120.200 -0.527 0.000 2.104 104 E HA 0.275 4.625 4.350 0.000 0.000 0.278 104 E C -0.866 175.504 176.600 -0.384 0.000 1.127 104 E CA 0.083 56.283 56.400 -0.333 0.000 0.897 104 E CB 0.436 30.053 29.700 -0.138 0.000 1.043 104 E HN 0.079 nan 8.360 nan 0.000 0.410 105 F N 1.169 121.200 119.950 0.135 0.000 2.508 105 F HA 0.174 4.701 4.527 0.000 0.000 0.325 105 F C 0.844 176.745 175.800 0.168 0.000 1.090 105 F CA -1.177 56.933 58.000 0.183 0.000 0.945 105 F CB 1.165 40.263 39.000 0.163 0.000 1.156 105 F HN 0.435 nan 8.300 nan 0.000 0.463 106 H N 1.609 120.894 119.070 0.358 0.000 2.897 106 H HA -0.039 4.517 4.556 0.000 0.000 0.347 106 H C 1.289 176.720 175.328 0.170 0.000 1.068 106 H CA 0.825 57.018 56.048 0.243 0.000 1.426 106 H CB 1.487 31.432 29.762 0.305 0.000 1.410 106 H HN 0.850 nan 8.280 nan 0.000 0.597 107 S N 2.836 118.276 115.700 -0.434 0.000 2.444 107 S HA -0.199 4.271 4.470 0.000 0.000 0.244 107 S C 0.948 175.555 174.600 0.012 0.000 1.025 107 S CA 1.827 59.913 58.200 -0.190 0.000 0.995 107 S CB -0.036 63.005 63.200 -0.264 0.000 0.781 107 S HN 0.802 nan 8.310 nan 0.000 0.496 108 E N -0.401 119.937 120.200 0.230 0.000 2.660 108 E HA 0.299 4.649 4.350 0.000 0.000 0.216 108 E C 0.914 177.576 176.600 0.104 0.000 0.986 108 E CA -0.211 56.298 56.400 0.181 0.000 1.037 108 E CB 0.321 30.139 29.700 0.196 0.000 1.041 108 E HN 0.331 nan 8.360 nan 0.000 0.480 109 L N 2.269 123.544 121.223 0.087 0.000 2.349 109 L HA -0.144 4.196 4.340 0.000 0.000 0.220 109 L C 1.592 178.412 176.870 -0.083 0.000 1.130 109 L CA 1.696 56.479 54.840 -0.095 0.000 0.791 109 L CB -0.187 41.808 42.059 -0.108 0.000 0.918 109 L HN 0.153 nan 8.230 nan 0.000 0.444 110 D N -1.570 118.803 120.400 -0.045 0.000 2.363 110 D HA -0.170 4.470 4.640 0.000 0.000 0.226 110 D C 1.635 177.910 176.300 -0.043 0.000 1.020 110 D CA 0.235 54.197 54.000 -0.062 0.000 0.892 110 D CB -0.179 40.593 40.800 -0.047 0.000 0.900 110 D HN 0.411 nan 8.370 nan 0.000 0.531 111 R N -0.202 120.281 120.500 -0.029 0.000 2.297 111 R HA 0.101 4.441 4.340 0.000 0.000 0.197 111 R C 1.028 177.314 176.300 -0.023 0.000 0.943 111 R CA 0.658 56.747 56.100 -0.018 0.000 1.038 111 R CB 0.458 30.756 30.300 -0.003 0.000 0.957 111 R HN 0.181 nan 8.270 nan 0.000 0.484 112 T N -0.715 113.817 114.554 -0.037 0.000 3.115 112 T HA 0.235 4.585 4.350 0.000 0.000 0.256 112 T C 0.328 175.006 174.700 -0.037 0.000 0.970 112 T CA 0.003 62.086 62.100 -0.028 0.000 1.010 112 T CB 0.369 69.224 68.868 -0.021 0.000 1.151 112 T HN -0.049 nan 8.240 nan 0.000 0.479 113 L N 0.499 121.685 121.223 -0.062 0.000 2.279 113 L HA 0.708 5.048 4.340 0.000 0.000 0.262 113 L C -1.191 175.600 176.870 -0.133 0.000 1.019 113 L CA -1.309 53.479 54.840 -0.086 0.000 0.823 113 L CB 1.029 43.040 42.059 -0.080 0.000 1.358 113 L HN -0.194 nan 8.230 nan 0.000 0.432 114 D N 1.631 121.935 120.400 -0.160 0.000 2.393 114 D HA 0.236 4.876 4.640 0.000 0.000 0.232 114 D C -0.182 175.949 176.300 -0.282 0.000 1.192 114 D CA -0.078 53.816 54.000 -0.178 0.000 0.882 114 D CB 1.556 42.266 40.800 -0.150 0.000 1.038 114 D HN 0.180 nan 8.370 nan 0.000 0.499 115 V N 4.411 124.137 119.914 -0.312 0.000 2.694 115 V HA -0.002 4.118 4.120 0.000 0.000 0.306 115 V C -1.722 174.109 176.094 -0.438 0.000 1.054 115 V CA -0.922 61.072 62.300 -0.510 0.000 1.161 115 V CB -0.059 31.448 31.823 -0.527 0.000 0.916 115 V HN 0.363 nan 8.190 nan 0.000 0.490 116 P HA 0.161 nan 4.420 nan 0.000 0.268 116 P C 0.358 177.625 177.300 -0.054 0.000 1.204 116 P CA 0.094 63.017 63.100 -0.295 0.000 0.768 116 P CB 0.647 32.150 31.700 -0.329 0.000 0.842 117 E N 0.515 120.701 120.200 -0.024 0.000 2.364 117 E HA 0.061 4.411 4.350 0.000 0.000 0.203 117 E C -0.361 176.280 176.600 0.068 0.000 0.888 117 E CA 0.342 56.766 56.400 0.040 0.000 0.989 117 E CB 0.452 30.155 29.700 0.005 0.000 0.985 117 E HN 0.494 nan 8.360 nan 0.000 0.499 118 D N 0.234 120.666 120.400 0.055 0.000 2.476 118 D HA 0.240 4.880 4.640 0.000 0.000 0.251 118 D C -1.330 175.047 176.300 0.127 0.000 1.291 118 D CA -0.244 53.801 54.000 0.075 0.000 0.939 118 D CB 1.512 42.335 40.800 0.038 0.000 1.221 118 D HN 0.034 nan 8.370 nan 0.000 0.567 119 H N 0.343 119.433 119.070 0.033 0.000 2.961 119 H HA 0.335 4.891 4.556 0.000 0.000 0.371 119 H C -1.782 173.581 175.328 0.058 0.000 1.190 119 H CA -0.620 55.453 56.048 0.041 0.000 1.138 119 H CB 2.015 31.822 29.762 0.074 0.000 1.816 119 H HN 0.055 nan 8.280 nan 0.000 0.551 120 D N 4.292 124.318 120.400 -0.623 0.000 2.464 120 D HA 0.233 4.873 4.640 0.000 0.000 0.243 120 D C -2.024 173.914 176.300 -0.603 0.000 1.104 120 D CA -2.029 51.708 54.000 -0.439 0.000 0.883 120 D CB 1.890 42.569 40.800 -0.201 0.000 1.050 120 D HN 0.382 nan 8.370 nan 0.000 0.524 121 P HA -0.031 nan 4.420 nan 0.000 0.219 121 P C 0.324 177.590 177.300 -0.056 0.000 1.150 121 P CA 0.910 63.932 63.100 -0.130 0.000 0.814 121 P CB 0.532 32.236 31.700 0.007 0.000 0.787 122 D N -0.495 119.867 120.400 -0.064 0.000 2.162 122 D HA -0.059 4.581 4.640 0.000 0.000 0.203 122 D C 2.038 178.323 176.300 -0.025 0.000 0.967 122 D CA 1.095 55.078 54.000 -0.030 0.000 0.840 122 D CB -0.710 40.075 40.800 -0.026 0.000 0.972 122 D HN 0.031 nan 8.370 nan 0.000 0.482 123 A N 1.207 123.999 122.820 -0.047 0.000 1.877 123 A HA -0.015 4.305 4.320 0.000 0.000 0.216 123 A C 2.293 179.876 177.584 -0.002 0.000 1.186 123 A CA 1.919 53.940 52.037 -0.026 0.000 0.620 123 A CB -1.039 17.937 19.000 -0.040 0.000 0.822 123 A HN 0.237 nan 8.150 nan 0.000 0.443 124 A N -0.360 122.460 122.820 0.001 0.000 1.865 124 A HA -0.226 4.094 4.320 0.000 0.000 0.217 124 A C 2.059 179.672 177.584 0.048 0.000 1.191 124 A CA 1.952 54.024 52.037 0.059 0.000 0.623 124 A CB -0.695 18.388 19.000 0.139 0.000 0.826 124 A HN 0.672 nan 8.150 nan 0.000 0.444 125 E N -0.409 119.812 120.200 0.035 0.000 2.085 125 E HA -0.270 4.080 4.350 0.000 0.000 0.194 125 E C 2.043 178.660 176.600 0.028 0.000 0.994 125 E CA 1.464 57.882 56.400 0.030 0.000 0.801 125 E CB -0.176 29.536 29.700 0.020 0.000 0.743 125 E HN 0.750 nan 8.360 nan 0.000 0.453 126 E N 0.372 120.584 120.200 0.020 0.000 2.023 126 E HA -0.317 4.033 4.350 0.000 0.000 0.196 126 E C 2.215 178.831 176.600 0.026 0.000 1.003 126 E CA 1.686 58.097 56.400 0.019 0.000 0.809 126 E CB -0.143 29.563 29.700 0.011 0.000 0.755 126 E HN 0.303 nan 8.360 nan 0.000 0.449 127 Q N 0.281 120.098 119.800 0.027 0.000 2.135 127 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 127 Q C 2.206 178.230 176.000 0.039 0.000 0.981 127 Q CA 1.774 57.596 55.803 0.031 0.000 0.856 127 Q CB -0.105 28.652 28.738 0.033 0.000 0.902 127 Q HN 0.414 nan 8.270 nan 0.000 0.425 128 I N 0.171 120.765 120.570 0.041 0.000 2.133 128 I HA -0.307 3.863 4.170 0.000 0.000 0.238 128 I C 2.438 178.594 176.117 0.066 0.000 1.074 128 I CA 1.389 62.717 61.300 0.046 0.000 1.342 128 I CB -0.367 37.655 38.000 0.037 0.000 1.053 128 I HN 0.222 nan 8.210 nan 0.000 0.404 129 R N 0.705 121.244 120.500 0.065 0.000 2.127 129 R HA -0.189 4.151 4.340 0.000 0.000 0.238 129 R C 1.748 178.097 176.300 0.081 0.000 1.134 129 R CA 1.557 57.710 56.100 0.089 0.000 0.975 129 R CB -0.605 29.732 30.300 0.062 0.000 0.865 129 R HN 0.426 nan 8.270 nan 0.000 0.447 130 D N 0.900 121.332 120.400 0.053 0.000 2.144 130 D HA -0.084 4.556 4.640 0.000 0.000 0.200 130 D C 1.877 178.207 176.300 0.049 0.000 0.978 130 D CA 1.416 55.438 54.000 0.037 0.000 0.833 130 D CB -0.181 40.636 40.800 0.027 0.000 0.961 130 D HN 0.255 nan 8.370 nan 0.000 0.470 131 A N 0.424 123.285 122.820 0.068 0.000 1.933 131 A HA -0.230 4.090 4.320 0.000 0.000 0.218 131 A C 2.033 179.692 177.584 0.124 0.000 1.175 131 A CA 1.687 53.771 52.037 0.078 0.000 0.628 131 A CB -0.699 18.343 19.000 0.071 0.000 0.814 131 A HN 0.257 nan 8.150 nan 0.000 0.444 132 H N 0.171 119.250 119.070 0.016 0.000 2.326 132 H HA -0.033 4.523 4.556 0.000 0.000 0.301 132 H C 1.845 177.179 175.328 0.010 0.000 1.081 132 H CA 1.955 58.010 56.048 0.013 0.000 1.334 132 H CB -0.350 29.418 29.762 0.011 0.000 1.385 132 H HN 0.608 nan 8.280 nan 0.000 0.504 133 E N -0.122 120.032 120.200 -0.076 0.000 2.097 133 E HA -0.181 4.169 4.350 0.000 0.000 0.196 133 E C 2.282 178.841 176.600 -0.068 0.000 1.000 133 E CA 1.106 57.420 56.400 -0.143 0.000 0.804 133 E CB -0.190 29.465 29.700 -0.074 0.000 0.740 133 E HN 0.583 nan 8.360 nan 0.000 0.454 134 A N 0.162 122.977 122.820 -0.008 0.000 2.015 134 A HA 0.049 4.369 4.320 0.000 0.000 0.219 134 A C 1.855 179.452 177.584 0.020 0.000 1.163 134 A CA 1.208 53.250 52.037 0.008 0.000 0.646 134 A CB -0.528 18.486 19.000 0.023 0.000 0.806 134 A HN 0.392 nan 8.150 nan 0.000 0.448 135 G N -0.977 107.853 108.800 0.049 0.000 2.149 135 G HA2 -0.184 3.776 3.960 0.000 0.000 0.235 135 G HA3 -0.184 3.776 3.960 0.000 0.000 0.235 135 G C -0.028 174.914 174.900 0.069 0.000 1.018 135 G CA 0.436 45.580 45.100 0.073 0.000 0.728 135 G HN 0.475 nan 8.290 nan 0.000 0.508 136 D N -0.696 119.748 120.400 0.073 0.000 2.469 136 D HA 0.166 4.806 4.640 0.000 0.000 0.215 136 D C 0.991 177.334 176.300 0.071 0.000 1.154 136 D CA -0.368 53.668 54.000 0.061 0.000 0.832 136 D CB 0.736 41.566 40.800 0.050 0.000 1.008 136 D HN 0.402 nan 8.370 nan 0.000 0.506 137 L N 1.578 122.852 121.223 0.084 0.000 2.410 137 L HA 0.407 4.747 4.340 0.000 0.000 0.273 137 L C 0.947 177.852 176.870 0.058 0.000 1.152 137 L CA 0.224 55.106 54.840 0.069 0.000 0.855 137 L CB 0.959 43.047 42.059 0.048 0.000 1.129 137 L HN -0.021 nan 8.230 nan 0.000 0.463 138 G N 3.360 112.211 108.800 0.084 0.000 2.630 138 G HA2 0.243 4.203 3.960 0.000 0.000 0.223 138 G HA3 0.243 4.203 3.960 0.000 0.000 0.223 138 G C -0.475 174.453 174.900 0.047 0.000 1.434 138 G CA -0.027 45.122 45.100 0.082 0.000 1.057 138 G HN 0.766 nan 8.290 nan 0.000 0.570 139 D N -0.949 119.458 120.400 0.012 0.000 2.356 139 D HA 0.257 4.897 4.640 0.000 0.000 0.258 139 D C -0.255 176.059 176.300 0.023 0.000 1.279 139 D CA -0.127 53.850 54.000 -0.037 0.000 1.016 139 D CB 0.634 41.361 40.800 -0.122 0.000 1.107 139 D HN 0.191 nan 8.370 nan 0.000 0.544 140 L N -0.772 120.428 121.223 -0.038 0.000 2.409 140 L HA 0.509 4.849 4.340 0.000 0.000 0.272 140 L C 0.022 176.843 176.870 -0.081 0.000 0.980 140 L CA -0.761 54.070 54.840 -0.014 0.000 0.826 140 L CB 1.896 43.924 42.059 -0.052 0.000 1.268 140 L HN 0.264 nan 8.230 nan 0.000 0.407 141 R N 3.321 123.807 120.500 -0.023 0.000 2.837 141 R HA 0.780 5.120 4.340 0.000 0.000 0.271 141 R C -1.383 174.863 176.300 -0.089 0.000 0.993 141 R CA -0.994 55.042 56.100 -0.106 0.000 0.931 141 R CB 2.528 32.782 30.300 -0.075 0.000 1.206 141 R HN 0.423 nan 8.270 nan 0.000 0.474 142 L N 2.402 123.544 121.223 -0.134 0.000 2.307 142 L HA 0.450 4.790 4.340 0.000 0.000 0.284 142 L C -0.221 176.586 176.870 -0.104 0.000 1.023 142 L CA -1.115 53.638 54.840 -0.145 0.000 0.810 142 L CB 1.404 43.351 42.059 -0.186 0.000 1.231 142 L HN 0.348 nan 8.230 nan 0.000 0.423 143 I N 2.314 122.795 120.570 -0.149 0.000 2.471 143 I HA 0.179 4.349 4.170 0.000 0.000 0.286 143 I C 0.393 176.467 176.117 -0.071 0.000 1.079 143 I CA 0.494 61.735 61.300 -0.098 0.000 1.398 143 I CB 0.726 38.606 38.000 -0.201 0.000 1.403 143 I HN 0.596 nan 8.210 nan 0.000 0.530 144 T N 6.560 121.128 114.554 0.023 0.000 2.893 144 T HA 0.525 4.875 4.350 0.000 0.000 0.291 144 T C -0.376 174.387 174.700 0.105 0.000 1.028 144 T CA -0.531 61.596 62.100 0.045 0.000 0.995 144 T CB 2.025 70.934 68.868 0.069 0.000 1.051 144 T HN 0.699 nan 8.240 nan 0.000 0.470 145 H N -0.338 118.756 119.070 0.040 0.000 2.946 145 H HA 0.715 5.271 4.556 0.000 0.000 0.365 145 H C -0.773 174.548 175.328 -0.012 0.000 1.197 145 H CA -0.890 55.174 56.048 0.026 0.000 1.131 145 H CB 1.421 31.217 29.762 0.057 0.000 1.849 145 H HN 0.679 nan 8.280 nan 0.000 0.555 146 T N -1.083 113.577 114.554 0.176 0.000 2.897 146 T HA 0.447 4.797 4.350 0.000 0.000 0.278 146 T C 0.142 174.943 174.700 0.168 0.000 0.981 146 T CA -0.795 61.362 62.100 0.095 0.000 0.973 146 T CB 1.291 70.270 68.868 0.185 0.000 1.092 146 T HN 0.370 nan 8.240 nan 0.000 0.543 147 V N 2.558 122.503 119.914 0.051 0.000 2.294 147 V HA 0.262 4.382 4.120 0.000 0.000 0.258 147 V C -1.756 174.311 176.094 -0.046 0.000 1.080 147 V CA -1.563 60.690 62.300 -0.078 0.000 1.128 147 V CB 0.021 31.778 31.823 -0.110 0.000 1.323 147 V HN 0.701 nan 8.190 nan 0.000 0.498 148 P HA -0.215 nan 4.420 nan 0.000 0.220 148 P C 1.278 178.497 177.300 -0.135 0.000 1.155 148 P CA 1.576 64.564 63.100 -0.185 0.000 0.880 148 P CB 0.340 31.948 31.700 -0.154 0.000 0.790 149 D N -1.204 119.159 120.400 -0.062 0.000 2.172 149 D HA -0.184 4.456 4.640 0.000 0.000 0.196 149 D C 1.907 178.209 176.300 0.002 0.000 0.999 149 D CA 1.570 55.567 54.000 -0.005 0.000 0.856 149 D CB -0.757 40.093 40.800 0.085 0.000 0.934 149 D HN 0.065 nan 8.370 nan 0.000 0.453 150 A N -0.342 122.484 122.820 0.011 0.000 2.125 150 A HA -0.019 4.301 4.320 0.000 0.000 0.219 150 A C 0.809 178.405 177.584 0.019 0.000 1.156 150 A CA 0.580 52.638 52.037 0.035 0.000 0.671 150 A CB 0.115 19.148 19.000 0.056 0.000 0.794 150 A HN 0.099 nan 8.150 nan 0.000 0.459 151 V N 0.393 120.288 119.914 -0.031 0.000 2.311 151 V HA 0.206 4.326 4.120 0.000 0.000 0.275 151 V C -1.856 174.181 176.094 -0.095 0.000 1.022 151 V CA -1.045 61.225 62.300 -0.049 0.000 0.830 151 V CB 1.340 33.104 31.823 -0.098 0.000 1.012 151 V HN 0.166 nan 8.190 nan 0.000 0.452 152 P HA -0.052 nan 4.420 nan 0.000 0.217 152 P C 1.737 178.933 177.300 -0.174 0.000 1.151 152 P CA 1.016 64.058 63.100 -0.096 0.000 0.828 152 P CB 0.319 31.984 31.700 -0.058 0.000 0.788 153 S N -0.939 114.589 115.700 -0.286 0.000 2.419 153 S HA -0.032 4.438 4.470 0.000 0.000 0.233 153 S C 0.949 175.293 174.600 -0.427 0.000 1.016 153 S CA 0.629 58.507 58.200 -0.536 0.000 0.974 153 S CB -0.605 61.800 63.200 -1.325 0.000 0.786 153 S HN -0.057 nan 8.310 nan 0.000 0.492 154 V N 3.332 123.069 119.914 -0.295 0.000 2.406 154 V HA 0.167 4.287 4.120 0.000 0.000 0.272 154 V C -1.577 174.414 176.094 -0.171 0.000 1.043 154 V CA -1.427 60.744 62.300 -0.216 0.000 0.915 154 V CB 1.098 32.719 31.823 -0.337 0.000 0.988 154 V HN 0.157 nan 8.190 nan 0.000 0.466 155 P HA -0.067 nan 4.420 nan 0.000 0.219 155 P C 0.443 177.701 177.300 -0.070 0.000 1.150 155 P CA 0.589 63.641 63.100 -0.080 0.000 0.814 155 P CB 0.113 31.782 31.700 -0.052 0.000 0.787 156 K N 0.583 120.936 120.400 -0.079 0.000 2.355 156 K HA 0.070 4.390 4.320 0.000 0.000 0.270 156 K C 0.265 176.825 176.600 -0.067 0.000 1.003 156 K CA 0.341 56.594 56.287 -0.057 0.000 0.957 156 K CB 0.748 33.227 32.500 -0.035 0.000 0.939 156 K HN -0.051 nan 8.250 nan 0.000 0.482 157 K N 0.968 121.350 120.400 -0.029 0.000 2.474 157 K HA 0.040 4.361 4.320 0.000 0.000 0.204 157 K C -0.053 176.548 176.600 0.002 0.000 1.220 157 K CA -0.182 56.098 56.287 -0.011 0.000 0.966 157 K CB 0.603 33.110 32.500 0.011 0.000 1.049 157 K HN 0.531 nan 8.250 nan 0.000 0.554 158 K N 3.429 123.832 120.400 0.004 0.000 2.395 158 K HA 0.081 4.401 4.320 0.000 0.000 0.283 158 K C -2.621 173.992 176.600 0.021 0.000 1.068 158 K CA -1.562 54.730 56.287 0.009 0.000 1.039 158 K CB 0.391 32.899 32.500 0.014 0.000 0.924 158 K HN -0.225 nan 8.250 nan 0.000 0.468 159 P HA 0.009 nan 4.420 nan 0.000 0.269 159 P C -1.167 176.180 177.300 0.079 0.000 1.215 159 P CA -0.007 63.118 63.100 0.042 0.000 0.780 159 P CB 0.566 32.220 31.700 -0.077 0.000 0.898 160 D N 1.140 121.625 120.400 0.141 0.000 2.233 160 D HA 0.247 4.887 4.640 0.000 0.000 0.240 160 D C -0.528 175.844 176.300 0.119 0.000 1.074 160 D CA -0.086 53.982 54.000 0.113 0.000 0.838 160 D CB 1.316 42.180 40.800 0.107 0.000 1.124 160 D HN -0.025 nan 8.370 nan 0.000 0.475 161 V N 4.548 124.523 119.914 0.103 0.000 2.398 161 V HA 0.465 4.585 4.120 0.000 0.000 0.286 161 V C 0.371 176.525 176.094 0.100 0.000 1.026 161 V CA -0.527 61.848 62.300 0.125 0.000 0.868 161 V CB 1.271 33.171 31.823 0.127 0.000 0.982 161 V HN 0.468 nan 8.190 nan 0.000 0.443 162 M N 2.723 122.387 119.600 0.107 0.000 2.501 162 M HA 0.674 5.154 4.480 0.000 0.000 0.293 162 M C -0.936 175.448 176.300 0.141 0.000 1.192 162 M CA -0.687 54.685 55.300 0.121 0.000 0.886 162 M CB 2.136 34.807 32.600 0.118 0.000 1.710 162 M HN 0.638 nan 8.290 nan 0.000 0.457 163 E N 1.317 121.622 120.200 0.175 0.000 2.249 163 E HA 0.569 4.919 4.350 0.000 0.000 0.280 163 E C -1.230 175.486 176.600 0.194 0.000 1.016 163 E CA -0.142 56.351 56.400 0.154 0.000 0.830 163 E CB 1.255 31.063 29.700 0.181 0.000 1.081 163 E HN 0.760 nan 8.360 nan 0.000 0.395 164 T N 4.370 118.930 114.554 0.011 0.000 2.881 164 T HA 0.261 4.611 4.350 0.000 0.000 0.291 164 T C -0.305 174.041 174.700 -0.591 0.000 0.990 164 T CA -0.680 61.291 62.100 -0.215 0.000 0.976 164 T CB 1.170 70.044 68.868 0.010 0.000 0.970 164 T HN 0.493 nan 8.240 nan 0.000 0.438 165 R N 2.106 121.782 120.500 -1.373 0.000 2.734 165 R HA 0.412 4.752 4.340 0.000 0.000 0.266 165 R C -0.936 175.009 176.300 -0.590 0.000 1.044 165 R CA -0.095 55.384 56.100 -1.035 0.000 1.128 165 R CB 0.304 29.676 30.300 -1.547 0.000 1.010 165 R HN 0.416 nan 8.270 nan 0.000 0.461 166 V N 3.724 123.423 119.914 -0.359 0.000 2.378 166 V HA 0.518 4.638 4.120 0.000 0.000 0.288 166 V C 0.597 176.596 176.094 -0.159 0.000 1.016 166 V CA -0.368 61.807 62.300 -0.208 0.000 0.840 166 V CB 1.309 33.045 31.823 -0.146 0.000 0.994 166 V HN 1.003 nan 8.190 nan 0.000 0.431 167 G N 2.096 110.825 108.800 -0.119 0.000 2.932 167 G HA2 0.932 4.892 3.960 0.000 0.000 0.283 167 G HA3 0.932 4.892 3.960 0.000 0.000 0.283 167 G C 0.013 174.876 174.900 -0.061 0.000 1.336 167 G CA -0.155 44.895 45.100 -0.084 0.000 1.056 167 G HN 1.348 nan 8.290 nan 0.000 0.522 168 G N -1.766 107.000 108.800 -0.057 0.000 2.240 168 G HA2 0.487 4.447 3.960 0.000 0.000 0.199 168 G HA3 0.487 4.447 3.960 0.000 0.000 0.199 168 G C 0.731 175.594 174.900 -0.062 0.000 1.342 168 G CA 0.327 45.387 45.100 -0.066 0.000 1.145 168 G HN 1.624 nan 8.290 nan 0.000 0.477 169 G N 0.244 109.000 108.800 -0.074 0.000 2.326 169 G HA2 0.455 4.415 3.960 0.000 0.000 0.232 169 G HA3 0.455 4.415 3.960 0.000 0.000 0.232 169 G C 1.159 176.032 174.900 -0.045 0.000 1.559 169 G CA 1.832 46.897 45.100 -0.058 0.000 1.031 169 G HN 2.110 nan 8.290 nan 0.000 0.498 170 S N -0.770 114.909 115.700 -0.035 0.000 2.603 170 S HA 0.233 4.703 4.470 0.000 0.000 0.268 170 S C 1.682 176.254 174.600 -0.047 0.000 1.317 170 S CA 0.024 58.210 58.200 -0.024 0.000 1.012 170 S CB 1.491 64.692 63.200 0.002 0.000 0.926 170 S HN 1.346 nan 8.310 nan 0.000 0.539 171 V N -0.039 119.829 119.914 -0.077 0.000 2.332 171 V HA -0.157 3.963 4.120 0.000 0.000 0.248 171 V C 2.182 178.180 176.094 -0.160 0.000 1.055 171 V CA 2.178 64.378 62.300 -0.167 0.000 1.038 171 V CB -1.896 29.726 31.823 -0.335 0.000 0.651 171 V HN 0.835 nan 8.190 nan 0.000 0.450 172 S N 0.327 115.978 115.700 -0.083 0.000 2.356 172 S HA -0.208 4.262 4.470 0.000 0.000 0.223 172 S C 1.828 176.430 174.600 0.003 0.000 1.032 172 S CA 1.769 59.974 58.200 0.009 0.000 1.005 172 S CB -0.633 62.640 63.200 0.122 0.000 0.867 172 S HN 0.719 nan 8.310 nan 0.000 0.449 173 D N 1.216 121.615 120.400 -0.003 0.000 2.117 173 D HA -0.130 4.510 4.640 0.000 0.000 0.197 173 D C 2.166 178.467 176.300 0.002 0.000 0.987 173 D CA 1.141 55.136 54.000 -0.008 0.000 0.829 173 D CB -0.157 40.626 40.800 -0.028 0.000 0.961 173 D HN 0.519 nan 8.370 nan 0.000 0.460 174 R N 0.809 121.302 120.500 -0.011 0.000 2.240 174 R HA 0.094 4.434 4.340 0.000 0.000 0.203 174 R C 2.373 178.686 176.300 0.021 0.000 1.011 174 R CA 0.278 56.396 56.100 0.029 0.000 1.007 174 R CB -0.522 29.774 30.300 -0.007 0.000 0.911 174 R HN 0.165 nan 8.270 nan 0.000 0.468 175 L N 0.876 122.086 121.223 -0.021 0.000 2.072 175 L HA -0.097 4.243 4.340 0.000 0.000 0.205 175 L C 1.170 178.034 176.870 -0.010 0.000 1.079 175 L CA 1.622 56.441 54.840 -0.034 0.000 0.752 175 L CB -0.202 41.825 42.059 -0.052 0.000 0.906 175 L HN 0.207 nan 8.230 nan 0.000 0.436 176 D N -1.046 119.363 120.400 0.014 0.000 2.117 176 D HA -0.243 4.397 4.640 0.000 0.000 0.198 176 D C 1.915 178.239 176.300 0.041 0.000 0.982 176 D CA 1.317 55.331 54.000 0.023 0.000 0.828 176 D CB -0.206 40.612 40.800 0.029 0.000 0.967 176 D HN 0.467 nan 8.370 nan 0.000 0.464 177 H N 1.214 120.253 119.070 -0.053 0.000 2.352 177 H HA -0.049 4.507 4.556 0.000 0.000 0.299 177 H C 1.837 177.119 175.328 -0.076 0.000 1.097 177 H CA 2.002 58.013 56.048 -0.062 0.000 1.311 177 H CB -0.223 29.498 29.762 -0.069 0.000 1.377 177 H HN 0.063 nan 8.280 nan 0.000 0.504 178 A N 0.601 123.339 122.820 -0.136 0.000 1.845 178 A HA -0.101 4.219 4.320 0.000 0.000 0.215 178 A C 2.674 180.153 177.584 -0.176 0.000 1.195 178 A CA 1.517 53.427 52.037 -0.211 0.000 0.616 178 A CB -1.094 17.825 19.000 -0.134 0.000 0.832 178 A HN 0.458 nan 8.150 nan 0.000 0.443 179 L N -0.265 120.898 121.223 -0.101 0.000 2.081 179 L HA -0.272 4.068 4.340 0.000 0.000 0.212 179 L C 2.269 179.089 176.870 -0.082 0.000 1.080 179 L CA 1.623 56.419 54.840 -0.074 0.000 0.754 179 L CB -0.742 41.297 42.059 -0.035 0.000 0.893 179 L HN 0.448 nan 8.230 nan 0.000 0.433 180 D N 0.260 120.608 120.400 -0.088 0.000 2.095 180 D HA -0.212 4.428 4.640 0.000 0.000 0.192 180 D C 2.186 178.419 176.300 -0.111 0.000 0.990 180 D CA 1.721 55.674 54.000 -0.078 0.000 0.836 180 D CB -0.225 40.543 40.800 -0.054 0.000 0.979 180 D HN 0.291 nan 8.370 nan 0.000 0.447 181 I N 1.157 121.614 120.570 -0.188 0.000 2.065 181 I HA -0.339 3.831 4.170 0.000 0.000 0.236 181 I C 2.668 178.698 176.117 -0.146 0.000 1.028 181 I CA 1.144 62.327 61.300 -0.195 0.000 1.299 181 I CB -0.815 36.996 38.000 -0.314 0.000 1.015 181 I HN -0.096 nan 8.210 nan 0.000 0.396 182 V N 0.841 120.657 119.914 -0.163 0.000 2.236 182 V HA -0.352 3.768 4.120 0.000 0.000 0.255 182 V C 2.568 178.610 176.094 -0.088 0.000 1.068 182 V CA 2.342 64.562 62.300 -0.133 0.000 1.044 182 V CB -0.964 30.776 31.823 -0.138 0.000 0.653 182 V HN 0.453 nan 8.190 nan 0.000 0.448 183 E N 0.334 120.492 120.200 -0.069 0.000 2.065 183 E HA -0.246 4.104 4.350 0.000 0.000 0.201 183 E C 1.932 178.503 176.600 -0.048 0.000 1.016 183 E CA 1.770 58.143 56.400 -0.046 0.000 0.818 183 E CB -0.839 28.840 29.700 -0.034 0.000 0.749 183 E HN 0.717 nan 8.360 nan 0.000 0.453 184 D N -0.562 119.810 120.400 -0.046 0.000 2.205 184 D HA -0.181 4.459 4.640 0.000 0.000 0.190 184 D C 1.619 177.898 176.300 -0.034 0.000 1.002 184 D CA 2.175 56.155 54.000 -0.034 0.000 0.848 184 D CB -0.162 40.621 40.800 -0.029 0.000 0.975 184 D HN 0.457 nan 8.370 nan 0.000 0.449 185 G N -2.762 106.018 108.800 -0.033 0.000 4.449 185 G HA2 0.272 4.232 3.960 0.000 0.000 0.195 185 G HA3 0.272 4.232 3.960 0.000 0.000 0.195 185 G C 0.994 175.893 174.900 -0.002 0.000 0.806 185 G CA 0.570 45.657 45.100 -0.022 0.000 0.774 185 G HN 0.604 nan 8.290 nan 0.000 0.508 186 G N 0.350 109.138 108.800 -0.021 0.000 2.189 186 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 186 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 186 G C 0.203 175.173 174.900 0.117 0.000 0.975 186 G CA 0.931 46.016 45.100 -0.025 0.000 0.644 186 G HN 0.938 nan 8.290 nan 0.000 0.537 187 E N 1.861 122.133 120.200 0.119 0.000 2.292 187 E HA 0.337 4.687 4.350 0.000 0.000 0.265 187 E C 0.665 177.411 176.600 0.244 0.000 1.093 187 E CA -0.264 56.240 56.400 0.173 0.000 0.922 187 E CB 0.091 29.848 29.700 0.095 0.000 1.001 187 E HN 0.665 nan 8.360 nan 0.000 0.444 188 H N 1.772 120.884 119.070 0.071 0.000 2.946 188 H HA 0.798 5.354 4.556 0.000 0.000 0.365 188 H C -1.320 174.109 175.328 0.168 0.000 1.197 188 H CA -1.119 54.981 56.048 0.087 0.000 1.131 188 H CB 1.112 30.925 29.762 0.084 0.000 1.849 188 H HN 0.400 nan 8.280 nan 0.000 0.555 189 A N 0.940 123.747 122.820 -0.022 0.000 2.437 189 A HA 0.453 4.773 4.320 0.000 0.000 0.288 189 A C 1.182 178.277 177.584 -0.816 0.000 1.201 189 A CA -0.500 51.354 52.037 -0.306 0.000 0.795 189 A CB 1.566 20.462 19.000 -0.173 0.000 1.359 189 A HN 0.770 nan 8.150 nan 0.000 0.435 190 M N 0.661 119.579 119.600 -1.136 0.000 2.108 190 M HA -0.162 4.318 4.480 0.000 0.000 0.261 190 M C 1.408 177.467 176.300 -0.403 0.000 1.066 190 M CA 2.122 56.828 55.300 -0.990 0.000 1.107 190 M CB -0.518 31.682 32.600 -0.667 0.000 1.356 190 M HN 0.775 nan 8.290 nan 0.000 0.406 191 N N 0.830 119.351 118.700 -0.298 0.000 2.061 191 N HA -0.202 4.538 4.740 0.000 0.000 0.193 191 N C 1.207 176.634 175.510 -0.137 0.000 1.030 191 N CA 1.951 54.897 53.050 -0.172 0.000 0.856 191 N CB -0.901 37.503 38.487 -0.139 0.000 1.023 191 N HN 0.479 nan 8.380 nan 0.000 0.424 192 D N 0.399 120.718 120.400 -0.134 0.000 2.265 192 D HA -0.077 4.563 4.640 0.000 0.000 0.208 192 D C 1.827 178.065 176.300 -0.103 0.000 0.977 192 D CA 0.709 54.662 54.000 -0.078 0.000 0.871 192 D CB 0.094 40.889 40.800 -0.010 0.000 0.925 192 D HN 0.447 nan 8.370 nan 0.000 0.485 193 I N -2.021 118.448 120.570 -0.168 0.000 3.812 193 I HA 0.057 4.227 4.170 0.000 0.000 0.292 193 I C 0.120 175.906 176.117 -0.551 0.000 1.206 193 I CA 0.082 61.183 61.300 -0.332 0.000 1.370 193 I CB 0.543 38.357 38.000 -0.310 0.000 1.328 193 I HN -0.243 nan 8.210 nan 0.000 0.453 194 F N 0.721 120.585 119.950 -0.144 0.000 2.538 194 F HA 0.584 5.111 4.527 0.000 0.000 0.325 194 F C 0.182 175.895 175.800 -0.146 0.000 1.066 194 F CA -0.832 57.086 58.000 -0.137 0.000 0.946 194 F CB 1.427 40.319 39.000 -0.181 0.000 1.199 194 F HN -0.220 nan 8.300 nan 0.000 0.473 195 R N 1.626 122.176 120.500 0.083 0.000 2.534 195 R HA 0.792 5.132 4.340 0.000 0.000 0.301 195 R C -1.023 175.267 176.300 -0.016 0.000 0.961 195 R CA -0.642 55.457 56.100 -0.002 0.000 0.871 195 R CB 1.459 31.745 30.300 -0.023 0.000 1.170 195 R HN 0.816 nan 8.270 nan 0.000 0.446 196 A N 2.527 125.316 122.820 -0.051 0.000 2.587 196 A HA 0.371 4.691 4.320 0.000 0.000 0.235 196 A C 1.306 178.845 177.584 -0.075 0.000 1.044 196 A CA 1.143 53.140 52.037 -0.068 0.000 0.754 196 A CB -0.630 18.332 19.000 -0.063 0.000 0.968 196 A HN 1.513 nan 8.150 nan 0.000 0.509 197 G N 1.612 110.345 108.800 -0.111 0.000 2.232 197 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 197 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 197 G C 0.104 174.843 174.900 -0.269 0.000 0.996 197 G CA 0.360 45.363 45.100 -0.161 0.000 0.626 197 G HN 0.870 nan 8.290 nan 0.000 0.509 198 E N -0.595 119.496 120.200 -0.181 0.000 2.342 198 E HA 0.556 4.906 4.350 0.000 0.000 0.257 198 E C -0.683 175.759 176.600 -0.265 0.000 1.150 198 E CA -0.619 55.683 56.400 -0.163 0.000 0.926 198 E CB 0.690 30.419 29.700 0.048 0.000 1.074 198 E HN 0.349 nan 8.360 nan 0.000 0.449 199 Y N -0.054 120.307 120.300 0.101 0.000 2.330 199 Y HA 0.498 5.048 4.550 0.000 0.000 0.336 199 Y C 0.161 176.145 175.900 0.141 0.000 1.036 199 Y CA -0.716 57.441 58.100 0.095 0.000 1.125 199 Y CB 1.667 40.170 38.460 0.072 0.000 1.194 199 Y HN 0.453 nan 8.280 nan 0.000 0.469 200 A N 2.297 125.279 122.820 0.271 0.000 2.384 200 A HA 0.662 4.982 4.320 0.000 0.000 0.312 200 A C -1.447 176.261 177.584 0.208 0.000 1.113 200 A CA -0.920 51.264 52.037 0.244 0.000 0.779 200 A CB 1.088 20.148 19.000 0.100 0.000 1.307 200 A HN 0.631 nan 8.150 nan 0.000 0.436 201 D N 0.941 121.455 120.400 0.191 0.000 2.256 201 D HA 0.480 5.120 4.640 0.000 0.000 0.240 201 D C -0.751 175.661 176.300 0.187 0.000 1.062 201 D CA 0.070 54.164 54.000 0.157 0.000 0.832 201 D CB 1.743 42.618 40.800 0.125 0.000 1.135 201 D HN 0.154 nan 8.370 nan 0.000 0.484 202 V N 1.514 121.479 119.914 0.084 0.000 2.435 202 V HA 0.710 4.830 4.120 0.000 0.000 0.290 202 V C 0.270 176.314 176.094 -0.083 0.000 1.030 202 V CA -0.763 61.495 62.300 -0.071 0.000 0.881 202 V CB 1.449 33.147 31.823 -0.209 0.000 0.983 202 V HN 0.673 nan 8.190 nan 0.000 0.445 203 A N 3.381 126.085 122.820 -0.193 0.000 2.340 203 A HA 1.031 5.351 4.320 0.000 0.000 0.331 203 A C 0.149 177.532 177.584 -0.336 0.000 1.140 203 A CA -0.025 51.815 52.037 -0.329 0.000 0.801 203 A CB 1.768 20.317 19.000 -0.752 0.000 1.234 203 A HN 1.379 nan 8.150 nan 0.000 0.469 204 G N -0.890 107.745 108.800 -0.274 0.000 2.547 204 G HA2 0.511 4.471 3.960 0.000 0.000 0.291 204 G HA3 0.511 4.471 3.960 0.000 0.000 0.291 204 G C -1.752 173.019 174.900 -0.215 0.000 1.471 204 G CA -0.445 44.506 45.100 -0.248 0.000 0.798 204 G HN 0.978 nan 8.290 nan 0.000 0.504 205 V N 2.176 121.954 119.914 -0.227 0.000 2.385 205 V HA 0.435 4.555 4.120 0.000 0.000 0.269 205 V C 1.303 177.278 176.094 -0.198 0.000 1.043 205 V CA 0.061 62.199 62.300 -0.271 0.000 0.906 205 V CB 0.650 32.211 31.823 -0.438 0.000 0.995 205 V HN 1.144 nan 8.190 nan 0.000 0.467 206 T N 3.445 117.903 114.554 -0.160 0.000 2.716 206 T HA 0.087 4.437 4.350 0.000 0.000 0.335 206 T C 0.176 174.836 174.700 -0.066 0.000 1.081 206 T CA -0.368 61.666 62.100 -0.110 0.000 1.073 206 T CB 0.210 69.015 68.868 -0.105 0.000 0.993 206 T HN 0.587 nan 8.240 nan 0.000 0.547 207 K N 0.974 121.346 120.400 -0.047 0.000 2.401 207 K HA 0.388 4.708 4.320 0.000 0.000 0.278 207 K C 0.882 177.473 176.600 -0.015 0.000 1.018 207 K CA -0.154 56.127 56.287 -0.010 0.000 0.981 207 K CB 0.357 32.842 32.500 -0.025 0.000 0.933 207 K HN 0.801 nan 8.250 nan 0.000 0.477 208 G N 1.861 110.676 108.800 0.025 0.000 2.415 208 G HA2 0.137 4.097 3.960 0.000 0.000 0.269 208 G HA3 0.137 4.097 3.960 0.000 0.000 0.269 208 G C -0.124 174.739 174.900 -0.061 0.000 1.209 208 G CA -0.468 44.619 45.100 -0.022 0.000 0.835 208 G HN 0.609 nan 8.290 nan 0.000 0.534 209 K N 1.254 121.607 120.400 -0.079 0.000 2.501 209 K HA 0.339 4.659 4.320 0.000 0.000 0.204 209 K C 1.305 177.869 176.600 -0.059 0.000 1.067 209 K CA 0.171 56.419 56.287 -0.065 0.000 1.060 209 K CB 1.022 33.483 32.500 -0.065 0.000 0.873 209 K HN 0.952 nan 8.250 nan 0.000 0.540 210 G N 1.774 110.532 108.800 -0.070 0.000 2.574 210 G HA2 -0.370 3.590 3.960 0.000 0.000 0.282 210 G HA3 -0.370 3.590 3.960 0.000 0.000 0.282 210 G C 0.047 174.928 174.900 -0.033 0.000 1.257 210 G CA 0.202 45.269 45.100 -0.055 0.000 0.956 210 G HN 0.323 nan 8.290 nan 0.000 0.560 211 T N -1.206 113.338 114.554 -0.017 0.000 2.869 211 T HA 0.651 5.001 4.350 0.000 0.000 0.295 211 T C -0.224 174.477 174.700 0.002 0.000 0.987 211 T CA 0.041 62.143 62.100 0.003 0.000 1.109 211 T CB 1.817 70.692 68.868 0.012 0.000 0.932 211 T HN 0.767 nan 8.240 nan 0.000 0.518 212 Q N 1.268 121.075 119.800 0.013 0.000 2.416 212 Q HA 0.564 4.904 4.340 0.000 0.000 0.281 212 Q C 0.167 176.194 176.000 0.044 0.000 1.067 212 Q CA -0.760 55.051 55.803 0.013 0.000 0.809 212 Q CB 2.257 30.987 28.738 -0.012 0.000 1.418 212 Q HN 1.018 nan 8.270 nan 0.000 0.411 213 G N 0.850 109.681 108.800 0.051 0.000 2.599 213 G HA2 0.350 4.310 3.960 0.000 0.000 0.264 213 G HA3 0.350 4.310 3.960 0.000 0.000 0.264 213 G C -1.756 173.222 174.900 0.130 0.000 1.200 213 G CA -1.044 44.108 45.100 0.086 0.000 0.896 213 G HN 0.312 nan 8.290 nan 0.000 0.536 214 P HA -0.143 nan 4.420 nan 0.000 0.216 214 P C 2.111 179.546 177.300 0.225 0.000 1.153 214 P CA 0.679 63.958 63.100 0.299 0.000 0.858 214 P CB 0.048 31.870 31.700 0.204 0.000 0.789 215 V N 0.552 120.547 119.914 0.135 0.000 2.231 215 V HA -0.309 3.811 4.120 0.000 0.000 0.248 215 V C 2.583 178.723 176.094 0.077 0.000 1.054 215 V CA 2.391 64.750 62.300 0.099 0.000 1.015 215 V CB -1.054 30.811 31.823 0.070 0.000 0.638 215 V HN 0.172 nan 8.190 nan 0.000 0.444 216 K N -0.163 120.266 120.400 0.048 0.000 2.031 216 K HA -0.168 4.152 4.320 0.000 0.000 0.205 216 K C 2.441 179.017 176.600 -0.039 0.000 1.049 216 K CA 1.439 57.729 56.287 0.006 0.000 0.939 216 K CB -0.201 32.296 32.500 -0.004 0.000 0.717 216 K HN 0.250 nan 8.250 nan 0.000 0.438 217 R N -0.961 119.506 120.500 -0.056 0.000 2.115 217 R HA -0.119 4.221 4.340 0.000 0.000 0.230 217 R C 0.794 176.810 176.300 -0.474 0.000 1.111 217 R CA 1.679 57.628 56.100 -0.253 0.000 0.976 217 R CB 0.024 30.183 30.300 -0.235 0.000 0.870 217 R HN 0.347 nan 8.270 nan 0.000 0.445 218 W N -1.465 119.842 121.300 0.011 0.000 2.725 218 W HA 0.355 5.015 4.660 0.000 0.000 0.336 218 W C 0.717 177.239 176.519 0.004 0.000 1.012 218 W CA 0.254 57.603 57.345 0.008 0.000 1.566 218 W CB 0.900 30.368 29.460 0.013 0.000 1.068 218 W HN 0.234 nan 8.180 nan 0.000 0.546 219 G N 1.811 110.709 108.800 0.164 0.000 2.182 219 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 219 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 219 G C -0.015 174.955 174.900 0.116 0.000 1.042 219 G CA 0.052 45.217 45.100 0.108 0.000 0.775 219 G HN 0.407 nan 8.290 nan 0.000 0.501 220 V N -2.738 117.257 119.914 0.135 0.000 2.834 220 V HA 0.685 4.805 4.120 0.000 0.000 0.301 220 V C 0.813 176.949 176.094 0.070 0.000 1.066 220 V CA -0.913 61.444 62.300 0.095 0.000 1.052 220 V CB 1.190 33.067 31.823 0.090 0.000 1.021 220 V HN 0.459 nan 8.190 nan 0.000 0.480 221 Q N 1.551 121.382 119.800 0.052 0.000 2.584 221 Q HA 0.281 4.621 4.340 0.000 0.000 0.235 221 Q C -0.293 175.739 176.000 0.052 0.000 1.079 221 Q CA -0.052 55.779 55.803 0.046 0.000 0.977 221 Q CB 0.575 29.334 28.738 0.036 0.000 1.293 221 Q HN 0.720 nan 8.270 nan 0.000 0.553 222 K N 1.052 121.485 120.400 0.054 0.000 2.106 222 K HA 0.352 4.672 4.320 0.000 0.000 0.246 222 K C -0.242 176.400 176.600 0.070 0.000 0.987 222 K CA -0.892 55.433 56.287 0.063 0.000 0.904 222 K CB 0.847 33.382 32.500 0.058 0.000 1.071 222 K HN 0.346 nan 8.250 nan 0.000 0.453 223 R N 1.738 122.292 120.500 0.091 0.000 2.623 223 R HA 0.076 4.416 4.340 0.000 0.000 0.271 223 R C 0.047 176.417 176.300 0.118 0.000 1.043 223 R CA 0.163 56.331 56.100 0.113 0.000 1.083 223 R CB 0.215 30.612 30.300 0.161 0.000 0.974 223 R HN 0.342 nan 8.270 nan 0.000 0.436 224 K N 0.949 121.436 120.400 0.145 0.000 2.156 224 K HA 0.371 4.691 4.320 0.000 0.000 0.250 224 K C 0.858 177.518 176.600 0.100 0.000 0.955 224 K CA -0.067 56.291 56.287 0.117 0.000 0.855 224 K CB 1.671 34.233 32.500 0.104 0.000 1.101 224 K HN 0.762 nan 8.250 nan 0.000 0.434 225 G N 2.303 111.126 108.800 0.039 0.000 2.672 225 G HA2 -0.437 3.523 3.960 0.000 0.000 0.324 225 G HA3 -0.437 3.523 3.960 0.000 0.000 0.324 225 G C 1.045 175.909 174.900 -0.060 0.000 1.286 225 G CA 1.063 46.152 45.100 -0.019 0.000 1.004 225 G HN 0.684 nan 8.290 nan 0.000 0.548 226 K N -0.223 120.074 120.400 -0.172 0.000 2.147 226 K HA -0.129 4.191 4.320 0.000 0.000 0.205 226 K C 2.148 178.656 176.600 -0.153 0.000 1.049 226 K CA 1.697 57.873 56.287 -0.185 0.000 0.936 226 K CB -0.258 32.087 32.500 -0.258 0.000 0.722 226 K HN 0.641 nan 8.250 nan 0.000 0.446 227 H N -0.742 118.349 119.070 0.036 0.000 2.567 227 H HA -0.007 4.549 4.556 0.000 0.000 0.276 227 H C 1.265 176.647 175.328 0.090 0.000 1.016 227 H CA 1.014 57.089 56.048 0.046 0.000 1.186 227 H CB 0.179 29.949 29.762 0.014 0.000 1.351 227 H HN 0.319 nan 8.280 nan 0.000 0.605 228 A N 0.470 123.375 122.820 0.142 0.000 2.303 228 A HA 0.107 4.427 4.320 0.000 0.000 0.217 228 A C 1.951 179.601 177.584 0.111 0.000 1.205 228 A CA -0.134 51.981 52.037 0.130 0.000 0.875 228 A CB 0.296 19.348 19.000 0.086 0.000 0.910 228 A HN 0.215 nan 8.150 nan 0.000 0.501 229 R N -0.663 119.896 120.500 0.099 0.000 2.476 229 R HA 0.132 4.472 4.340 0.000 0.000 0.276 229 R C 0.750 177.113 176.300 0.104 0.000 0.941 229 R CA -0.082 56.064 56.100 0.077 0.000 1.088 229 R CB 0.291 30.616 30.300 0.041 0.000 1.216 229 R HN 0.278 nan 8.270 nan 0.000 0.533 230 Q N -0.248 119.670 119.800 0.196 0.000 2.389 230 Q HA 0.149 4.489 4.340 0.000 0.000 0.204 230 Q C 1.230 177.393 176.000 0.273 0.000 0.944 230 Q CA 1.160 57.130 55.803 0.279 0.000 0.908 230 Q CB 1.008 29.973 28.738 0.377 0.000 1.002 230 Q HN 0.525 nan 8.270 nan 0.000 0.493 231 G N -1.536 107.350 108.800 0.144 0.000 2.613 231 G HA2 -0.096 3.864 3.960 0.000 0.000 0.199 231 G HA3 -0.096 3.864 3.960 0.000 0.000 0.199 231 G C -0.677 173.927 174.900 -0.494 0.000 0.991 231 G CA -0.730 44.163 45.100 -0.346 0.000 0.756 231 G HN 0.106 nan 8.290 nan 0.000 0.515 232 W N 0.789 122.103 121.300 0.024 0.000 2.554 232 W HA 0.620 5.280 4.660 0.000 0.000 0.324 232 W C 0.484 177.022 176.519 0.031 0.000 1.018 232 W CA -0.762 56.597 57.345 0.024 0.000 1.243 232 W CB 1.171 30.644 29.460 0.022 0.000 1.345 232 W HN 0.035 nan 8.180 nan 0.000 0.441 233 R N 0.913 121.518 120.500 0.176 0.000 2.167 233 R HA 0.161 4.501 4.340 0.000 0.000 0.195 233 R C 0.958 177.326 176.300 0.113 0.000 1.027 233 R CA 0.323 56.498 56.100 0.124 0.000 1.114 233 R CB 0.522 30.862 30.300 0.066 0.000 1.075 233 R HN 0.215 nan 8.270 nan 0.000 0.538 234 R N 1.187 121.746 120.500 0.100 0.000 2.816 234 R HA 0.316 4.656 4.340 0.000 0.000 0.382 234 R C -0.599 175.763 176.300 0.103 0.000 1.140 234 R CA -0.139 56.014 56.100 0.088 0.000 1.050 234 R CB 0.912 31.250 30.300 0.063 0.000 1.396 234 R HN -0.112 nan 8.270 nan 0.000 0.583 235 R N 1.295 121.879 120.500 0.140 0.000 2.621 235 R HA 0.402 4.742 4.340 0.000 0.000 0.292 235 R C 0.330 176.693 176.300 0.105 0.000 0.969 235 R CA -0.826 55.362 56.100 0.147 0.000 0.887 235 R CB 2.105 32.558 30.300 0.255 0.000 1.180 235 R HN 0.175 nan 8.270 nan 0.000 0.450 236 I N -0.819 119.789 120.570 0.064 0.000 3.060 236 I HA 0.190 4.360 4.170 0.000 0.000 0.285 236 I C 1.300 177.405 176.117 -0.020 0.000 1.190 236 I CA 0.034 61.344 61.300 0.017 0.000 1.363 236 I CB 0.656 38.653 38.000 -0.004 0.000 1.396 236 I HN 0.691 nan 8.210 nan 0.000 0.607 237 G N 3.462 112.227 108.800 -0.058 0.000 2.480 237 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 237 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 237 G C 0.492 175.328 174.900 -0.107 0.000 1.200 237 G CA 1.056 46.092 45.100 -0.107 0.000 0.782 237 G HN 1.003 nan 8.290 nan 0.000 0.554 238 N N -1.561 117.091 118.700 -0.080 0.000 2.591 238 N HA 0.221 4.961 4.740 0.000 0.000 0.263 238 N C -0.014 175.459 175.510 -0.060 0.000 1.308 238 N CA -0.721 52.284 53.050 -0.075 0.000 0.837 238 N CB 1.119 39.557 38.487 -0.082 0.000 1.548 238 N HN -0.001 nan 8.380 nan 0.000 0.493 239 L N -0.043 121.146 121.223 -0.056 0.000 2.591 239 L HA 0.344 4.684 4.340 0.000 0.000 0.228 239 L C 1.037 177.876 176.870 -0.052 0.000 1.133 239 L CA 0.493 55.302 54.840 -0.053 0.000 0.880 239 L CB -0.716 41.317 42.059 -0.043 0.000 1.033 239 L HN 0.938 nan 8.230 nan 0.000 0.450 240 G N -0.252 108.519 108.800 -0.048 0.000 2.359 240 G HA2 0.065 4.025 3.960 0.000 0.000 0.314 240 G HA3 0.065 4.025 3.960 0.000 0.000 0.314 240 G C -3.040 171.850 174.900 -0.016 0.000 1.364 240 G CA -0.954 44.127 45.100 -0.033 0.000 0.978 240 G HN -0.175 nan 8.290 nan 0.000 0.615 241 P HA 0.135 nan 4.420 nan 0.000 0.274 241 P C 0.534 177.906 177.300 0.121 0.000 1.256 241 P CA -0.466 62.671 63.100 0.062 0.000 0.795 241 P CB 0.918 32.656 31.700 0.063 0.000 1.038 242 W N 0.991 122.276 121.300 -0.025 0.000 2.318 242 W HA -0.077 4.583 4.660 0.000 0.000 0.313 242 W C -0.117 176.391 176.519 -0.018 0.000 1.221 242 W CA 1.391 58.724 57.345 -0.021 0.000 1.266 242 W CB -0.458 28.991 29.460 -0.019 0.000 1.150 242 W HN 0.316 nan 8.180 nan 0.000 0.496 243 N N 0.372 119.240 118.700 0.280 0.000 2.258 243 N HA 0.212 4.952 4.740 0.000 0.000 0.299 243 N C -2.538 173.018 175.510 0.078 0.000 1.047 243 N CA -1.171 51.967 53.050 0.146 0.000 0.814 243 N CB 1.908 40.440 38.487 0.075 0.000 1.413 243 N HN -0.204 nan 8.380 nan 0.000 0.478 244 P HA 0.100 nan 4.420 nan 0.000 0.268 244 P C -0.362 176.979 177.300 0.068 0.000 1.205 244 P CA -0.119 63.012 63.100 0.053 0.000 0.771 244 P CB 0.584 32.300 31.700 0.027 0.000 0.858 245 S N 3.349 119.097 115.700 0.079 0.000 4.183 245 S HA 0.161 4.631 4.470 0.000 0.000 0.195 245 S C 0.624 175.244 174.600 0.034 0.000 1.421 245 S CA -0.433 57.812 58.200 0.075 0.000 0.920 245 S CB -0.924 62.337 63.200 0.101 0.000 1.525 245 S HN 0.526 nan 8.310 nan 0.000 0.447 246 R N -1.731 118.780 120.500 0.019 0.000 2.765 246 R HA 0.415 4.755 4.340 0.000 0.000 0.277 246 R C -2.097 174.199 176.300 -0.007 0.000 1.028 246 R CA -0.968 55.135 56.100 0.004 0.000 0.860 246 R CB 0.475 30.779 30.300 0.007 0.000 1.270 246 R HN 0.007 nan 8.270 nan 0.000 0.484 247 V N 2.244 122.150 119.914 -0.014 0.000 2.364 247 V HA 0.372 4.492 4.120 0.000 0.000 0.272 247 V C 0.625 176.703 176.094 -0.027 0.000 1.036 247 V CA -0.593 61.693 62.300 -0.025 0.000 0.880 247 V CB 1.078 32.885 31.823 -0.027 0.000 0.991 247 V HN 0.541 nan 8.190 nan 0.000 0.460 248 R N 2.554 123.033 120.500 -0.036 0.000 2.594 248 R HA 0.104 4.444 4.340 0.000 0.000 0.272 248 R C 1.495 177.761 176.300 -0.057 0.000 1.074 248 R CA 0.418 56.494 56.100 -0.040 0.000 1.105 248 R CB 0.750 31.024 30.300 -0.043 0.000 1.008 248 R HN 0.901 nan 8.270 nan 0.000 0.472 249 S N -0.239 115.433 115.700 -0.047 0.000 2.595 249 S HA -0.111 4.359 4.470 0.000 0.000 0.235 249 S C 1.479 176.016 174.600 -0.104 0.000 0.974 249 S CA 1.176 59.344 58.200 -0.053 0.000 0.942 249 S CB -0.202 62.984 63.200 -0.022 0.000 0.766 249 S HN 0.806 nan 8.310 nan 0.000 0.536 250 T N -0.091 114.391 114.554 -0.120 0.000 3.100 250 T HA 0.244 4.594 4.350 0.000 0.000 0.253 250 T C 0.634 175.170 174.700 -0.273 0.000 1.118 250 T CA 0.156 62.149 62.100 -0.179 0.000 1.058 250 T CB -0.707 68.091 68.868 -0.116 0.000 0.953 250 T HN 0.507 nan 8.240 nan 0.000 0.515 251 V N 0.732 120.502 119.914 -0.240 0.000 2.583 251 V HA 0.510 4.630 4.120 0.000 0.000 0.287 251 V C -2.556 173.287 176.094 -0.419 0.000 1.051 251 V CA -2.639 59.504 62.300 -0.261 0.000 1.010 251 V CB 0.619 32.349 31.823 -0.156 0.000 0.988 251 V HN 0.075 nan 8.190 nan 0.000 0.478 252 P HA 0.226 nan 4.420 nan 0.000 0.265 252 P C -0.745 176.364 177.300 -0.319 0.000 1.222 252 P CA 0.321 62.947 63.100 -0.790 0.000 0.767 252 P CB 0.517 31.924 31.700 -0.488 0.000 0.801 253 Q N 0.674 120.369 119.800 -0.174 0.000 2.528 253 Q HA 0.262 4.602 4.340 0.000 0.000 0.289 253 Q C -0.014 176.149 176.000 0.272 0.000 1.091 253 Q CA -1.012 54.837 55.803 0.076 0.000 0.797 253 Q CB 1.874 30.633 28.738 0.036 0.000 1.466 253 Q HN 0.470 nan 8.270 nan 0.000 0.436 254 Q N 0.199 120.107 119.800 0.181 0.000 2.651 254 Q HA 0.384 4.724 4.340 0.000 0.000 0.224 254 Q C -0.252 175.847 176.000 0.165 0.000 1.094 254 Q CA 1.058 56.959 55.803 0.164 0.000 1.018 254 Q CB 0.473 29.271 28.738 0.101 0.000 1.292 254 Q HN 0.805 nan 8.270 nan 0.000 0.588 255 G N 0.934 109.806 108.800 0.120 0.000 2.369 255 G HA2 -0.084 3.876 3.960 0.000 0.000 0.295 255 G HA3 -0.084 3.876 3.960 0.000 0.000 0.295 255 G C -1.502 173.446 174.900 0.080 0.000 1.298 255 G CA -0.811 44.354 45.100 0.107 0.000 0.940 255 G HN 0.551 nan 8.290 nan 0.000 0.536 256 Q N 0.848 120.699 119.800 0.086 0.000 2.263 256 Q HA 0.401 4.741 4.340 0.000 0.000 0.289 256 Q C 0.439 176.490 176.000 0.085 0.000 1.061 256 Q CA 1.196 57.045 55.803 0.075 0.000 0.927 256 Q CB 0.477 29.285 28.738 0.116 0.000 1.154 256 Q HN 1.062 nan 8.270 nan 0.000 0.378 257 T N 0.129 114.678 114.554 -0.008 0.000 2.879 257 T HA 0.733 5.083 4.350 0.000 0.000 0.290 257 T C 0.064 174.644 174.700 -0.200 0.000 0.993 257 T CA 0.111 62.183 62.100 -0.047 0.000 0.975 257 T CB 1.663 70.488 68.868 -0.072 0.000 0.981 257 T HN 0.816 nan 8.240 nan 0.000 0.439 258 G N 2.061 110.588 108.800 -0.454 0.000 2.592 258 G HA2 0.226 4.186 3.960 0.000 0.000 0.684 258 G HA3 0.226 4.186 3.960 0.000 0.000 0.684 258 G C -0.387 174.130 174.900 -0.639 0.000 1.291 258 G CA -0.095 44.739 45.100 -0.444 0.000 0.891 258 G HN 2.005 nan 8.290 nan 0.000 0.544 259 Y N 0.236 120.278 120.300 -0.430 0.000 3.168 259 Y HA -0.222 4.328 4.550 0.000 0.000 0.207 259 Y C 0.539 176.279 175.900 -0.266 0.000 1.280 259 Y CA 1.804 59.733 58.100 -0.285 0.000 1.235 259 Y CB -1.726 36.612 38.460 -0.203 0.000 1.370 259 Y HN 0.853 nan 8.280 nan 0.000 0.537 260 H N -0.435 118.550 119.070 -0.142 0.000 2.622 260 H HA 0.426 4.982 4.556 0.000 0.000 0.363 260 H C -0.139 175.080 175.328 -0.182 0.000 1.151 260 H CA -0.798 55.166 56.048 -0.139 0.000 1.184 260 H CB 1.236 30.953 29.762 -0.076 0.000 1.643 260 H HN 0.382 nan 8.280 nan 0.000 0.531 261 Q N 2.552 122.331 119.800 -0.034 0.000 2.327 261 Q HA 0.245 4.585 4.340 0.000 0.000 0.254 261 Q C -0.700 175.280 176.000 -0.034 0.000 0.952 261 Q CA -0.477 55.266 55.803 -0.100 0.000 0.884 261 Q CB 0.604 29.264 28.738 -0.130 0.000 1.224 261 Q HN 0.510 nan 8.270 nan 0.000 0.422 262 R N 2.285 122.744 120.500 -0.069 0.000 2.651 262 R HA 0.391 4.731 4.340 0.000 0.000 0.278 262 R C -1.410 174.856 176.300 -0.057 0.000 1.010 262 R CA -0.649 55.445 56.100 -0.010 0.000 0.896 262 R CB 2.400 32.690 30.300 -0.017 0.000 1.211 262 R HN 0.650 nan 8.270 nan 0.000 0.456 263 T N 1.878 116.430 114.554 -0.003 0.000 2.842 263 T HA 0.233 4.583 4.350 0.000 0.000 0.308 263 T C -0.371 174.352 174.700 0.039 0.000 1.041 263 T CA -0.446 61.651 62.100 -0.006 0.000 0.964 263 T CB 1.096 69.975 68.868 0.018 0.000 0.972 263 T HN 0.370 nan 8.240 nan 0.000 0.460 264 E N 3.529 123.742 120.200 0.021 0.000 2.115 264 E HA 0.372 4.722 4.350 0.000 0.000 0.282 264 E C -0.445 176.184 176.600 0.049 0.000 0.987 264 E CA -0.752 55.666 56.400 0.030 0.000 0.797 264 E CB 0.439 30.141 29.700 0.003 0.000 1.086 264 E HN 0.279 nan 8.360 nan 0.000 0.397 265 L N 3.621 124.873 121.223 0.049 0.000 2.466 265 L HA 0.120 4.460 4.340 0.000 0.000 0.257 265 L C 0.375 177.276 176.870 0.050 0.000 1.189 265 L CA 0.030 54.900 54.840 0.049 0.000 0.813 265 L CB 0.107 42.182 42.059 0.027 0.000 1.118 265 L HN 0.627 nan 8.230 nan 0.000 0.471 266 N N 0.600 119.335 118.700 0.057 0.000 2.678 266 N HA -0.201 4.539 4.740 0.000 0.000 0.268 266 N C -0.762 174.851 175.510 0.172 0.000 1.010 266 N CA 0.693 53.780 53.050 0.061 0.000 0.784 266 N CB -0.908 37.499 38.487 -0.134 0.000 0.905 266 N HN 0.389 nan 8.380 nan 0.000 0.552 267 K N 1.160 121.692 120.400 0.220 0.000 2.253 267 K HA 0.203 4.523 4.320 0.000 0.000 0.277 267 K C 0.777 177.535 176.600 0.262 0.000 1.053 267 K CA -0.394 56.017 56.287 0.208 0.000 0.892 267 K CB 1.619 34.202 32.500 0.137 0.000 1.102 267 K HN 0.266 nan 8.250 nan 0.000 0.469 268 R N 3.902 124.556 120.500 0.257 0.000 2.347 268 R HA 0.179 4.519 4.340 0.000 0.000 0.304 268 R C -0.285 175.994 176.300 -0.035 0.000 1.072 268 R CA -0.383 55.723 56.100 0.009 0.000 0.980 268 R CB 0.337 30.613 30.300 -0.040 0.000 0.986 268 R HN 0.498 nan 8.270 nan 0.000 0.448 269 L N 6.518 127.677 121.223 -0.106 0.000 2.315 269 L HA 0.094 4.434 4.340 0.000 0.000 0.283 269 L C 1.257 178.078 176.870 -0.082 0.000 1.089 269 L CA -0.474 54.310 54.840 -0.093 0.000 0.833 269 L CB 0.908 42.879 42.059 -0.147 0.000 1.170 269 L HN 0.679 nan 8.230 nan 0.000 0.442 270 I N 1.146 121.694 120.570 -0.036 0.000 2.703 270 I HA 0.087 4.257 4.170 0.000 0.000 0.259 270 I C 0.357 176.468 176.117 -0.011 0.000 1.151 270 I CA 1.050 62.339 61.300 -0.018 0.000 1.470 270 I CB -0.455 37.552 38.000 0.012 0.000 1.112 270 I HN 0.687 nan 8.210 nan 0.000 0.437 271 D N -0.328 120.070 120.400 -0.002 0.000 2.747 271 D HA 0.323 4.963 4.640 0.000 0.000 0.218 271 D C -1.183 175.094 176.300 -0.038 0.000 1.230 271 D CA -0.314 53.687 54.000 0.001 0.000 0.774 271 D CB 1.361 42.203 40.800 0.070 0.000 1.667 271 D HN -0.062 nan 8.370 nan 0.000 0.499 272 I N 3.213 123.700 120.570 -0.139 0.000 2.390 272 I HA 0.705 4.875 4.170 0.000 0.000 0.283 272 I C 0.903 176.782 176.117 -0.397 0.000 1.016 272 I CA -0.467 60.671 61.300 -0.269 0.000 1.151 272 I CB 1.421 39.285 38.000 -0.227 0.000 1.293 272 I HN 0.391 nan 8.210 nan 0.000 0.458 273 G N 4.713 113.005 108.800 -0.846 0.000 3.262 273 G HA2 0.709 4.669 3.960 0.000 0.000 0.229 273 G HA3 0.709 4.669 3.960 0.000 0.000 0.229 273 G C -1.445 172.957 174.900 -0.830 0.000 1.280 273 G CA -0.297 44.327 45.100 -0.794 0.000 0.951 273 G HN 0.549 nan 8.290 nan 0.000 0.589 274 E N -1.731 118.204 120.200 -0.442 0.000 2.381 274 E HA 0.496 4.846 4.350 0.000 0.000 0.286 274 E C -0.172 176.494 176.600 0.110 0.000 0.960 274 E CA 0.093 56.424 56.400 -0.116 0.000 0.793 274 E CB 1.410 31.061 29.700 -0.081 0.000 1.225 274 E HN 1.744 nan 8.360 nan 0.000 0.420 275 G N 3.402 112.329 108.800 0.212 0.000 2.250 275 G HA2 -0.075 3.885 3.960 0.000 0.000 0.196 275 G HA3 -0.075 3.885 3.960 0.000 0.000 0.196 275 G C -0.813 174.208 174.900 0.202 0.000 1.308 275 G CA 0.212 45.420 45.100 0.180 0.000 1.207 275 G HN 0.705 nan 8.290 nan 0.000 0.505 276 D N -0.648 119.833 120.400 0.135 0.000 2.620 276 D HA 0.355 4.995 4.640 0.000 0.000 0.260 276 D C 1.027 177.327 176.300 0.000 0.000 1.367 276 D CA 0.410 54.450 54.000 0.068 0.000 0.805 276 D CB 0.559 41.393 40.800 0.056 0.000 1.096 276 D HN 0.439 nan 8.370 nan 0.000 0.488 277 E N 1.218 121.427 120.200 0.014 0.000 2.130 277 E HA -0.103 4.247 4.350 0.000 0.000 0.196 277 E C -0.579 175.922 176.600 -0.165 0.000 0.998 277 E CA 1.776 58.150 56.400 -0.043 0.000 0.806 277 E CB -0.623 29.102 29.700 0.042 0.000 0.738 277 E HN 0.397 nan 8.360 nan 0.000 0.459 278 P HA -0.001 nan 4.420 nan 0.000 0.235 278 P C 0.095 177.344 177.300 -0.086 0.000 1.177 278 P CA 0.591 63.516 63.100 -0.293 0.000 0.785 278 P CB 0.269 31.617 31.700 -0.587 0.000 0.885 279 T N 0.900 115.437 114.554 -0.029 0.000 2.856 279 T HA 0.108 4.458 4.350 0.000 0.000 0.329 279 T C 0.305 174.848 174.700 -0.262 0.000 1.094 279 T CA 0.493 62.600 62.100 0.011 0.000 1.112 279 T CB 0.392 69.295 68.868 0.057 0.000 1.009 279 T HN -0.249 nan 8.240 nan 0.000 0.550 280 V N 3.033 122.596 119.914 -0.585 0.000 2.732 280 V HA 0.248 4.368 4.120 0.000 0.000 0.310 280 V C 0.177 176.089 176.094 -0.303 0.000 1.053 280 V CA -0.909 61.083 62.300 -0.513 0.000 0.957 280 V CB 1.978 33.324 31.823 -0.796 0.000 1.018 280 V HN 0.848 nan 8.190 nan 0.000 0.452 281 D N 2.485 122.770 120.400 -0.193 0.000 2.455 281 D HA 0.292 4.932 4.640 0.000 0.000 0.241 281 D C 1.171 177.408 176.300 -0.105 0.000 1.138 281 D CA 1.594 55.525 54.000 -0.115 0.000 0.877 281 D CB 1.268 42.023 40.800 -0.075 0.000 1.187 281 D HN 0.982 nan 8.370 nan 0.000 0.451 282 G N 1.395 110.155 108.800 -0.067 0.000 2.234 282 G HA2 -0.118 3.842 3.960 0.000 0.000 0.260 282 G HA3 -0.118 3.842 3.960 0.000 0.000 0.260 282 G C 0.687 175.564 174.900 -0.038 0.000 0.987 282 G CA 0.333 45.406 45.100 -0.044 0.000 0.625 282 G HN 1.351 nan 8.290 nan 0.000 0.532 283 G N -1.556 107.199 108.800 -0.075 0.000 2.675 283 G HA2 0.238 4.198 3.960 0.000 0.000 0.686 283 G HA3 0.238 4.198 3.960 0.000 0.000 0.686 283 G C -0.271 174.604 174.900 -0.042 0.000 1.215 283 G CA -0.177 44.907 45.100 -0.027 0.000 0.777 283 G HN 1.200 nan 8.290 nan 0.000 0.638 284 F N 0.197 120.205 119.950 0.096 0.000 2.538 284 F HA 0.337 4.864 4.527 0.000 0.000 0.371 284 F C 1.624 177.490 175.800 0.111 0.000 1.087 284 F CA 0.014 58.075 58.000 0.102 0.000 1.250 284 F CB 0.995 40.084 39.000 0.149 0.000 1.110 284 F HN 0.372 nan 8.300 nan 0.000 0.570 285 V N 5.541 125.586 119.914 0.218 0.000 2.540 285 V HA -0.086 4.034 4.120 0.000 0.000 0.297 285 V C 0.690 176.893 176.094 0.181 0.000 1.024 285 V CA -0.183 62.207 62.300 0.150 0.000 1.105 285 V CB -0.060 31.821 31.823 0.096 0.000 0.938 285 V HN 0.954 nan 8.190 nan 0.000 0.482 286 N N 2.298 121.083 118.700 0.141 0.000 2.753 286 N HA -0.255 4.485 4.740 0.000 0.000 0.251 286 N C -0.056 175.575 175.510 0.202 0.000 1.097 286 N CA 1.820 54.948 53.050 0.131 0.000 0.786 286 N CB -0.973 37.576 38.487 0.104 0.000 1.137 286 N HN 0.919 nan 8.380 nan 0.000 0.566 287 Y N -0.845 119.505 120.300 0.083 0.000 3.274 287 Y HA 0.517 5.067 4.550 0.000 0.000 0.174 287 Y C 1.408 177.356 175.900 0.080 0.000 0.880 287 Y CA 1.745 59.889 58.100 0.074 0.000 1.793 287 Y CB 0.359 38.868 38.460 0.081 0.000 1.409 287 Y HN 0.153 nan 8.280 nan 0.000 0.368 288 G N 0.474 109.367 108.800 0.156 0.000 2.334 288 G HA2 0.127 4.087 3.960 0.000 0.000 0.249 288 G HA3 0.127 4.087 3.960 0.000 0.000 0.249 288 G C -1.656 173.389 174.900 0.242 0.000 1.327 288 G CA -0.728 44.392 45.100 0.033 0.000 0.979 288 G HN 0.165 nan 8.290 nan 0.000 0.471 289 E N -0.641 119.639 120.200 0.134 0.000 2.191 289 E HA 0.563 4.913 4.350 0.000 0.000 0.274 289 E C -0.788 175.946 176.600 0.223 0.000 0.948 289 E CA -0.808 55.713 56.400 0.200 0.000 0.802 289 E CB 2.854 32.611 29.700 0.095 0.000 1.137 289 E HN 0.314 nan 8.360 nan 0.000 0.397 290 V N 2.344 122.430 119.914 0.287 0.000 2.394 290 V HA 0.228 4.348 4.120 0.000 0.000 0.282 290 V C -0.499 175.690 176.094 0.159 0.000 1.031 290 V CA -0.256 62.184 62.300 0.233 0.000 0.881 290 V CB 1.338 33.296 31.823 0.226 0.000 0.982 290 V HN 0.714 nan 8.190 nan 0.000 0.451 291 D N 3.199 123.687 120.400 0.147 0.000 2.752 291 D HA 0.548 5.188 4.640 0.000 0.000 0.242 291 D C -0.122 176.255 176.300 0.129 0.000 1.295 291 D CA 0.614 54.690 54.000 0.127 0.000 0.846 291 D CB 0.567 41.420 40.800 0.088 0.000 1.454 291 D HN 0.829 nan 8.370 nan 0.000 0.535 292 G N 1.164 110.068 108.800 0.173 0.000 2.348 292 G HA2 0.357 4.317 3.960 0.000 0.000 0.296 292 G HA3 0.357 4.317 3.960 0.000 0.000 0.296 292 G C -3.003 171.993 174.900 0.160 0.000 1.258 292 G CA -0.811 44.373 45.100 0.139 0.000 0.868 292 G HN 0.037 nan 8.290 nan 0.000 0.488 293 P HA 0.374 nan 4.420 nan 0.000 0.266 293 P C -1.186 176.168 177.300 0.090 0.000 1.215 293 P CA 0.466 63.573 63.100 0.013 0.000 0.763 293 P CB -0.025 31.687 31.700 0.019 0.000 0.806 294 Y N 0.361 120.670 120.300 0.016 0.000 2.609 294 Y HA 0.846 5.396 4.550 0.000 0.000 0.342 294 Y C -0.926 174.952 175.900 -0.036 0.000 1.058 294 Y CA -1.216 56.890 58.100 0.010 0.000 1.055 294 Y CB 0.813 39.283 38.460 0.018 0.000 1.292 294 Y HN 0.113 nan 8.280 nan 0.000 0.476 295 T N 3.064 117.768 114.554 0.250 0.000 2.893 295 T HA 0.549 4.899 4.350 0.000 0.000 0.293 295 T C -1.114 173.696 174.700 0.183 0.000 1.027 295 T CA -0.666 61.489 62.100 0.093 0.000 0.988 295 T CB 1.289 70.070 68.868 -0.144 0.000 1.043 295 T HN 0.655 nan 8.240 nan 0.000 0.461 296 L N 2.955 124.259 121.223 0.136 0.000 2.277 296 L HA 0.545 4.885 4.340 0.000 0.000 0.284 296 L C -0.467 176.436 176.870 0.054 0.000 1.028 296 L CA -0.950 53.947 54.840 0.095 0.000 0.835 296 L CB 1.216 43.333 42.059 0.096 0.000 1.215 296 L HN 0.337 nan 8.230 nan 0.000 0.425 297 V N 3.426 123.382 119.914 0.070 0.000 2.465 297 V HA 0.179 4.299 4.120 0.000 0.000 0.279 297 V C 0.477 176.606 176.094 0.059 0.000 1.045 297 V CA -0.761 61.586 62.300 0.078 0.000 0.938 297 V CB 1.728 33.630 31.823 0.131 0.000 0.986 297 V HN 0.628 nan 8.190 nan 0.000 0.467 298 K N 3.691 124.127 120.400 0.060 0.000 2.412 298 K HA 0.442 4.762 4.320 0.000 0.000 0.284 298 K C 0.793 177.429 176.600 0.060 0.000 1.046 298 K CA 1.075 57.399 56.287 0.062 0.000 0.999 298 K CB -0.095 32.450 32.500 0.075 0.000 0.941 298 K HN 1.094 nan 8.250 nan 0.000 0.474 299 G N 2.547 111.376 108.800 0.049 0.000 2.512 299 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 299 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 299 G C -0.591 174.323 174.900 0.024 0.000 1.246 299 G CA -0.155 44.967 45.100 0.038 0.000 0.919 299 G HN 0.886 nan 8.290 nan 0.000 0.577 300 S N -1.312 114.395 115.700 0.012 0.000 2.654 300 S HA 0.778 5.248 4.470 0.000 0.000 0.283 300 S C -0.364 174.224 174.600 -0.020 0.000 1.180 300 S CA -0.136 58.060 58.200 -0.007 0.000 1.021 300 S CB 2.250 65.442 63.200 -0.013 0.000 1.018 300 S HN 1.635 nan 8.310 nan 0.000 0.532 301 V N 2.837 122.725 119.914 -0.043 0.000 2.638 301 V HA 0.500 4.620 4.120 0.000 0.000 0.306 301 V C -2.295 173.747 176.094 -0.086 0.000 1.052 301 V CA -1.938 60.319 62.300 -0.072 0.000 0.885 301 V CB 2.001 33.768 31.823 -0.094 0.000 0.999 301 V HN 0.906 nan 8.190 nan 0.000 0.424 302 P HA 0.370 nan 4.420 nan 0.000 0.267 302 P C 0.145 177.380 177.300 -0.108 0.000 1.200 302 P CA 0.891 63.930 63.100 -0.100 0.000 0.772 302 P CB 0.695 32.329 31.700 -0.110 0.000 0.855 303 G N 2.197 110.944 108.800 -0.089 0.000 2.619 303 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 303 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 303 G C -3.259 171.612 174.900 -0.049 0.000 1.256 303 G CA -0.794 44.262 45.100 -0.073 0.000 0.826 303 G HN 0.581 nan 8.290 nan 0.000 0.619 304 P HA 0.387 nan 4.420 nan 0.000 0.280 304 P C -0.696 176.601 177.300 -0.005 0.000 1.272 304 P CA -0.581 62.516 63.100 -0.005 0.000 0.819 304 P CB 0.943 32.657 31.700 0.022 0.000 1.122 305 D N 1.044 121.444 120.400 -0.001 0.000 2.443 305 D HA 0.004 4.644 4.640 0.000 0.000 0.239 305 D C 0.860 177.227 176.300 0.111 0.000 1.136 305 D CA 0.630 54.622 54.000 -0.014 0.000 0.879 305 D CB 0.316 41.116 40.800 -0.001 0.000 1.195 305 D HN 0.454 nan 8.370 nan 0.000 0.443 306 K N -0.461 120.041 120.400 0.169 0.000 3.595 306 K HA -0.172 4.148 4.320 0.000 0.000 0.264 306 K C 0.641 177.411 176.600 0.285 0.000 1.163 306 K CA 0.588 57.054 56.287 0.299 0.000 1.011 306 K CB -0.655 31.984 32.500 0.231 0.000 1.297 306 K HN 0.381 nan 8.250 nan 0.000 0.520 307 R N 1.680 122.268 120.500 0.145 0.000 2.539 307 R HA 0.208 4.548 4.340 0.000 0.000 0.275 307 R C -0.255 176.039 176.300 -0.011 0.000 1.077 307 R CA -0.422 55.730 56.100 0.086 0.000 1.097 307 R CB 0.430 30.733 30.300 0.005 0.000 1.018 307 R HN 0.089 nan 8.270 nan 0.000 0.483 308 L N 5.470 126.617 121.223 -0.126 0.000 2.418 308 L HA 0.160 4.500 4.340 0.000 0.000 0.274 308 L C -0.666 175.998 176.870 -0.344 0.000 1.135 308 L CA 0.122 54.688 54.840 -0.456 0.000 0.870 308 L CB 0.911 42.718 42.059 -0.421 0.000 1.154 308 L HN 0.346 nan 8.230 nan 0.000 0.462 309 V N 3.624 123.311 119.914 -0.379 0.000 2.769 309 V HA 0.735 4.855 4.120 0.000 0.000 0.312 309 V C -0.070 175.772 176.094 -0.421 0.000 1.058 309 V CA -0.967 61.100 62.300 -0.389 0.000 0.952 309 V CB 1.723 33.292 31.823 -0.424 0.000 1.019 309 V HN 0.784 nan 8.190 nan 0.000 0.445 310 R N 2.124 122.371 120.500 -0.421 0.000 2.637 310 R HA 0.661 5.001 4.340 0.000 0.000 0.291 310 R C -1.687 174.541 176.300 -0.121 0.000 0.963 310 R CA -0.349 55.644 56.100 -0.180 0.000 0.901 310 R CB 2.241 32.478 30.300 -0.104 0.000 1.160 310 R HN 0.752 nan 8.270 nan 0.000 0.457 311 F N 1.354 121.488 119.950 0.306 0.000 2.492 311 F HA 0.575 5.102 4.527 0.000 0.000 0.327 311 F C 0.698 176.718 175.800 0.366 0.000 1.079 311 F CA -0.742 57.398 58.000 0.234 0.000 0.967 311 F CB 1.521 40.456 39.000 -0.107 0.000 1.169 311 F HN 0.158 nan 8.300 nan 0.000 0.472 312 R N 2.312 123.081 120.500 0.449 0.000 2.604 312 R HA 0.457 4.797 4.340 0.000 0.000 0.270 312 R C -3.490 173.042 176.300 0.387 0.000 1.052 312 R CA -1.999 54.245 56.100 0.241 0.000 0.902 312 R CB 2.526 32.435 30.300 -0.652 0.000 1.233 312 R HN 0.257 nan 8.270 nan 0.000 0.455 313 P HA 0.063 nan 4.420 nan 0.000 0.267 313 P C -0.727 176.677 177.300 0.174 0.000 1.205 313 P CA 0.138 63.416 63.100 0.298 0.000 0.765 313 P CB 0.824 32.579 31.700 0.092 0.000 0.828 314 A N 3.631 126.569 122.820 0.197 0.000 2.580 314 A HA 0.030 4.350 4.320 0.000 0.000 0.244 314 A C 1.379 179.006 177.584 0.072 0.000 1.045 314 A CA 0.316 52.430 52.037 0.129 0.000 0.761 314 A CB -0.553 18.542 19.000 0.158 0.000 0.962 314 A HN 0.574 nan 8.150 nan 0.000 0.512 315 V N 0.953 120.886 119.914 0.031 0.000 3.541 315 V HA 0.228 4.348 4.120 0.000 0.000 0.267 315 V C 0.795 176.896 176.094 0.011 0.000 1.213 315 V CA 1.073 63.382 62.300 0.014 0.000 1.149 315 V CB -1.072 30.742 31.823 -0.014 0.000 0.822 315 V HN 0.952 nan 8.190 nan 0.000 0.462 316 R N -0.447 120.059 120.500 0.010 0.000 2.734 316 R HA 0.509 4.849 4.340 0.000 0.000 0.242 316 R C -3.322 172.966 176.300 -0.020 0.000 1.617 316 R CA -1.210 54.887 56.100 -0.004 0.000 1.572 316 R CB -0.105 30.189 30.300 -0.011 0.000 1.477 316 R HN 0.257 nan 8.270 nan 0.000 0.707 317 P HA 0.228 nan 4.420 nan 0.000 0.275 317 P C -0.249 176.996 177.300 -0.093 0.000 1.228 317 P CA -0.534 62.525 63.100 -0.068 0.000 0.786 317 P CB 0.845 32.551 31.700 0.011 0.000 0.927 318 N N 0.316 118.912 118.700 -0.172 0.000 2.415 318 N HA 0.046 4.786 4.740 0.000 0.000 0.174 318 N C -0.208 175.242 175.510 -0.101 0.000 1.048 318 N CA 0.835 53.812 53.050 -0.121 0.000 0.895 318 N CB 0.284 38.694 38.487 -0.129 0.000 1.036 318 N HN 0.482 nan 8.380 nan 0.000 0.449 319 D N 0.335 120.643 120.400 -0.153 0.000 2.423 319 D HA 0.183 4.823 4.640 0.000 0.000 0.235 319 D C -0.220 176.135 176.300 0.092 0.000 1.011 319 D CA -0.418 53.565 54.000 -0.030 0.000 0.963 319 D CB 1.680 42.474 40.800 -0.010 0.000 1.349 319 D HN -0.176 nan 8.370 nan 0.000 0.508 320 Q N 0.631 120.500 119.800 0.116 0.000 2.354 320 Q HA 0.327 4.667 4.340 0.000 0.000 0.244 320 Q C -2.473 173.640 176.000 0.189 0.000 0.969 320 Q CA -1.106 54.773 55.803 0.127 0.000 0.885 320 Q CB 0.637 29.421 28.738 0.075 0.000 1.241 320 Q HN 0.030 nan 8.270 nan 0.000 0.461 321 P HA 0.201 nan 4.420 nan 0.000 0.271 321 P C -1.241 176.079 177.300 0.034 0.000 1.216 321 P CA 0.046 63.193 63.100 0.077 0.000 0.771 321 P CB 0.658 32.383 31.700 0.042 0.000 0.864 322 R N 2.518 123.013 120.500 -0.009 0.000 2.564 322 R HA 0.305 4.645 4.340 0.000 0.000 0.282 322 R C -0.265 176.011 176.300 -0.039 0.000 1.573 322 R CA -0.424 55.672 56.100 -0.007 0.000 1.588 322 R CB 0.004 30.312 30.300 0.014 0.000 1.154 322 R HN 0.451 nan 8.270 nan 0.000 0.606 323 L N 1.743 122.946 121.223 -0.035 0.000 2.536 323 L HA -0.067 4.273 4.340 0.000 0.000 0.294 323 L C 0.059 176.909 176.870 -0.035 0.000 1.257 323 L CA 0.387 55.203 54.840 -0.041 0.000 0.850 323 L CB 0.067 42.108 42.059 -0.029 0.000 1.105 323 L HN 0.622 nan 8.230 nan 0.000 0.517 324 D N 0.747 121.123 120.400 -0.040 0.000 3.060 324 D HA -0.139 4.501 4.640 0.000 0.000 0.209 324 D C -2.327 173.961 176.300 -0.021 0.000 1.232 324 D CA 0.098 54.079 54.000 -0.031 0.000 0.841 324 D CB -0.861 39.923 40.800 -0.025 0.000 0.863 324 D HN 0.332 nan 8.370 nan 0.000 0.389 325 P HA 0.068 nan 4.420 nan 0.000 0.272 325 P C -0.164 177.137 177.300 0.002 0.000 1.223 325 P CA -0.268 62.827 63.100 -0.008 0.000 0.784 325 P CB 0.654 32.348 31.700 -0.010 0.000 0.923 326 E N 1.336 121.542 120.200 0.011 0.000 2.223 326 E HA 0.233 4.583 4.350 0.000 0.000 0.282 326 E C -1.074 175.542 176.600 0.027 0.000 1.046 326 E CA -0.512 55.899 56.400 0.018 0.000 0.857 326 E CB 0.426 30.137 29.700 0.019 0.000 1.055 326 E HN 0.086 nan 8.360 nan 0.000 0.409 327 V N 6.851 126.782 119.914 0.029 0.000 2.318 327 V HA 0.214 4.334 4.120 0.000 0.000 0.271 327 V C 1.045 177.172 176.094 0.054 0.000 1.030 327 V CA -0.309 62.014 62.300 0.038 0.000 0.844 327 V CB 1.052 32.891 31.823 0.027 0.000 1.015 327 V HN 0.763 nan 8.190 nan 0.000 0.460 328 R N 2.889 123.435 120.500 0.077 0.000 2.276 328 R HA 0.174 4.514 4.340 0.000 0.000 0.196 328 R C -0.414 175.999 176.300 0.189 0.000 0.961 328 R CA 0.478 56.639 56.100 0.102 0.000 1.024 328 R CB 0.440 30.791 30.300 0.086 0.000 0.940 328 R HN 0.643 nan 8.270 nan 0.000 0.480 329 Y N -0.903 119.398 120.300 0.001 0.000 2.474 329 Y HA 0.254 4.804 4.550 0.000 0.000 0.326 329 Y C -1.827 174.049 175.900 -0.040 0.000 1.160 329 Y CA -1.293 56.798 58.100 -0.016 0.000 1.056 329 Y CB 1.504 39.957 38.460 -0.011 0.000 1.330 329 Y HN -0.369 nan 8.280 nan 0.000 0.447 330 V N 4.897 124.301 119.914 -0.850 0.000 2.409 330 V HA 0.349 4.469 4.120 0.000 0.000 0.290 330 V C -0.109 175.321 176.094 -1.107 0.000 1.017 330 V CA -0.825 61.036 62.300 -0.730 0.000 0.841 330 V CB 1.487 33.096 31.823 -0.356 0.000 1.003 330 V HN 0.815 nan 8.190 nan 0.000 0.426 331 S N 4.135 119.207 115.700 -1.046 0.000 2.537 331 S HA 0.170 4.640 4.470 0.000 0.000 0.286 331 S C 0.890 175.238 174.600 -0.421 0.000 1.299 331 S CA -0.107 57.637 58.200 -0.760 0.000 1.067 331 S CB 0.100 62.771 63.200 -0.882 0.000 0.864 331 S HN 0.765 nan 8.310 nan 0.000 0.494 332 N N 2.965 121.510 118.700 -0.257 0.000 2.177 332 N HA 0.066 4.806 4.740 0.000 0.000 0.218 332 N C -0.160 175.270 175.510 -0.134 0.000 1.182 332 N CA -0.169 52.766 53.050 -0.192 0.000 0.882 332 N CB 0.474 38.877 38.487 -0.139 0.000 1.052 332 N HN 0.757 nan 8.380 nan 0.000 0.519 333 E N 1.567 121.716 120.200 -0.085 0.000 2.413 333 E HA 0.006 4.356 4.350 0.000 0.000 0.263 333 E C 0.002 176.559 176.600 -0.072 0.000 1.015 333 E CA 0.058 56.436 56.400 -0.036 0.000 0.916 333 E CB 0.730 30.450 29.700 0.034 0.000 0.947 333 E HN -0.020 nan 8.360 nan 0.000 0.440 334 S N 3.035 118.698 115.700 -0.062 0.000 2.571 334 S HA -0.095 4.375 4.470 0.000 0.000 0.298 334 S C 0.659 175.222 174.600 -0.062 0.000 1.280 334 S CA -0.045 58.110 58.200 -0.075 0.000 1.052 334 S CB 0.247 63.420 63.200 -0.044 0.000 0.799 334 S HN 0.575 nan 8.310 nan 0.000 0.501 335 N N 2.385 121.036 118.700 -0.082 0.000 2.280 335 N HA 0.122 4.862 4.740 0.000 0.000 0.192 335 N C -0.435 175.069 175.510 -0.010 0.000 1.109 335 N CA 0.272 53.298 53.050 -0.041 0.000 0.855 335 N CB 0.284 38.741 38.487 -0.051 0.000 0.974 335 N HN 0.639 nan 8.380 nan 0.000 0.482 336 Q N 0.059 119.850 119.800 -0.015 0.000 2.360 336 Q HA 0.610 4.950 4.340 0.000 0.000 0.254 336 Q C 0.159 176.158 176.000 -0.002 0.000 0.975 336 Q CA -0.569 55.232 55.803 -0.003 0.000 0.912 336 Q CB 1.487 30.223 28.738 -0.005 0.000 1.212 336 Q HN 0.193 nan 8.270 nan 0.000 0.452 337 G N 0.000 108.802 108.800 0.003 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 45.103 45.100 0.004 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925