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 3ovw_1_B DATA FIRST_RESID 2 DATA SEQUENCE TPDKAKEQHP KLETYRcTKA SGcKKQTNYI VADAGIHGIR QKNGAGcGDW DATA SEQUENCE GQKPNATAcP DEAScAKNcI LSGMDSNAYK NAGITTSGNK LRLQQLINNQ DATA SEQUENCE LVSPRVYLLE ENKKKYEMLH LTGTEFSFDV EMEKLPcGMN GALYLSEMPQ DATA SEQUENCE DGGKSTSRNS KAGAYYGAGY cDAQcYVTPF INGVGNIKGQ GVccNELDIW DATA SEQUENCE EANSRATHIA PHPcSKPGLY GcTGDEcGSS GIcDKAGcGW NHNRINVTDF DATA SEQUENCE YGRGKQYKVD STRKFTVTSQ FVANKQGDLI ELHRHYIQDN KVIESAVVNI DATA SEQUENCE SGPPKINFIN DKYcAATGAN EYMRLGGTKQ MGDAMSRGMV LAMSVWWSEG DATA SEQUENCE DFMAWLDQGV AGPcDATEGD PKNIVKVQPN PEVTFSNIRI GEIGSTSSV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.585 174.700 -0.191 0.000 1.109 2 T CA 0.000 62.026 62.100 -0.124 0.000 1.349 2 T CB 0.000 68.826 68.868 -0.069 0.000 0.612 3 P HA 0.231 nan 4.420 nan 0.000 0.268 3 P C -0.131 177.038 177.300 -0.217 0.000 1.205 3 P CA -0.131 62.711 63.100 -0.430 0.000 0.771 3 P CB 0.562 31.774 31.700 -0.814 0.000 0.858 4 D N 2.861 123.157 120.400 -0.173 0.000 2.403 4 D HA 0.043 4.683 4.640 0.001 0.000 0.278 4 D C 0.876 177.156 176.300 -0.033 0.000 1.230 4 D CA -0.067 53.886 54.000 -0.077 0.000 1.062 4 D CB 0.208 40.977 40.800 -0.053 0.000 1.119 4 D HN 0.307 nan 8.370 nan 0.000 0.557 5 K N -1.104 119.295 120.400 -0.000 0.000 2.373 5 K HA 0.422 4.742 4.320 0.001 0.000 0.202 5 K C 0.386 177.018 176.600 0.054 0.000 1.025 5 K CA -0.485 55.819 56.287 0.029 0.000 1.115 5 K CB -0.044 32.465 32.500 0.015 0.000 0.858 5 K HN 0.412 nan 8.250 nan 0.000 0.525 6 A N 2.795 125.649 122.820 0.055 0.000 2.466 6 A HA 0.120 4.441 4.320 0.001 0.000 0.238 6 A C 0.068 177.721 177.584 0.115 0.000 1.074 6 A CA -0.247 51.832 52.037 0.070 0.000 0.774 6 A CB 0.060 19.094 19.000 0.058 0.000 1.015 6 A HN 0.472 nan 8.150 nan 0.000 0.498 7 K N 1.181 121.640 120.400 0.098 0.000 2.249 7 K HA 0.432 4.753 4.320 0.001 0.000 0.280 7 K C -0.462 176.210 176.600 0.119 0.000 1.033 7 K CA -0.381 55.973 56.287 0.111 0.000 0.946 7 K CB 1.088 33.628 32.500 0.068 0.000 1.005 7 K HN 0.565 nan 8.250 nan 0.000 0.469 8 E N 2.679 122.959 120.200 0.134 0.000 2.229 8 E HA 0.021 4.371 4.350 0.001 0.000 0.283 8 E C -1.065 175.430 176.600 -0.176 0.000 1.030 8 E CA -0.147 56.247 56.400 -0.010 0.000 0.836 8 E CB 1.080 30.662 29.700 -0.196 0.000 1.068 8 E HN 0.538 nan 8.360 nan 0.000 0.401 9 Q N 3.228 122.940 119.800 -0.147 0.000 2.644 9 Q HA 0.207 4.548 4.340 0.001 0.000 0.245 9 Q C -1.235 174.550 176.000 -0.359 0.000 1.064 9 Q CA -0.456 55.240 55.803 -0.178 0.000 0.860 9 Q CB 0.695 29.400 28.738 -0.056 0.000 1.145 9 Q HN 0.643 nan 8.270 nan 0.000 0.515 10 H N 1.891 120.782 119.070 -0.298 0.000 3.004 10 H HA 0.051 4.608 4.556 0.001 0.000 0.316 10 H C -2.051 173.120 175.328 -0.261 0.000 1.014 10 H CA -1.220 54.576 56.048 -0.421 0.000 1.454 10 H CB 0.040 29.648 29.762 -0.256 0.000 1.472 10 H HN 0.322 nan 8.280 nan 0.000 0.571 11 P HA -0.015 nan 4.420 nan 0.000 0.268 11 P C -0.195 177.111 177.300 0.010 0.000 1.205 11 P CA -0.061 62.955 63.100 -0.140 0.000 0.771 11 P CB 0.641 32.223 31.700 -0.197 0.000 0.858 12 K N 2.632 123.005 120.400 -0.045 0.000 2.144 12 K HA 0.458 4.778 4.320 0.001 0.000 0.270 12 K C -1.083 175.367 176.600 -0.249 0.000 1.005 12 K CA -0.575 55.519 56.287 -0.322 0.000 0.932 12 K CB 0.329 32.671 32.500 -0.262 0.000 1.021 12 K HN 0.296 nan 8.250 nan 0.000 0.462 13 L N 3.033 124.063 121.223 -0.321 0.000 2.438 13 L HA 0.301 4.642 4.340 0.001 0.000 0.270 13 L C -1.298 175.437 176.870 -0.224 0.000 0.972 13 L CA -0.139 54.586 54.840 -0.191 0.000 0.831 13 L CB 2.006 43.995 42.059 -0.116 0.000 1.273 13 L HN 0.669 nan 8.230 nan 0.000 0.405 14 E N 2.853 122.938 120.200 -0.192 0.000 2.229 14 E HA 0.505 4.856 4.350 0.001 0.000 0.283 14 E C -0.485 175.952 176.600 -0.272 0.000 1.030 14 E CA -0.237 56.011 56.400 -0.253 0.000 0.836 14 E CB 1.044 30.599 29.700 -0.241 0.000 1.068 14 E HN 0.689 nan 8.360 nan 0.000 0.401 15 T N -0.059 114.285 114.554 -0.350 0.000 2.907 15 T HA 0.566 4.917 4.350 0.001 0.000 0.290 15 T C -0.993 173.414 174.700 -0.488 0.000 1.066 15 T CA -0.750 61.182 62.100 -0.279 0.000 1.012 15 T CB 0.757 69.560 68.868 -0.110 0.000 1.184 15 T HN 0.301 nan 8.240 nan 0.000 0.522 16 Y N -0.558 119.707 120.300 -0.059 0.000 2.536 16 Y HA 0.749 5.299 4.550 0.001 0.000 0.347 16 Y C 0.239 176.113 175.900 -0.042 0.000 1.000 16 Y CA -1.327 56.744 58.100 -0.049 0.000 1.051 16 Y CB 1.893 40.320 38.460 -0.054 0.000 1.259 16 Y HN 0.407 nan 8.280 nan 0.000 0.468 17 R N 1.481 122.053 120.500 0.120 0.000 2.480 17 R HA 0.669 5.010 4.340 0.001 0.000 0.306 17 R C -1.589 174.757 176.300 0.076 0.000 0.958 17 R CA -0.592 55.554 56.100 0.076 0.000 0.861 17 R CB 1.222 31.551 30.300 0.049 0.000 1.171 17 R HN 0.731 nan 8.270 nan 0.000 0.445 18 c N 0.920 119.553 118.600 0.056 0.000 2.614 18 c HA 0.816 5.386 4.570 0.001 0.000 0.320 18 c C 0.451 174.559 174.090 0.029 0.000 1.200 18 c CA -0.605 55.746 56.329 0.038 0.000 1.700 18 c CB 2.107 44.627 42.510 0.016 0.000 2.275 18 c HN 0.925 nan 8.230 nan 0.000 0.492 19 T N -1.440 113.126 114.554 0.020 0.000 2.883 19 T HA 0.437 4.788 4.350 0.001 0.000 0.296 19 T C 0.397 175.101 174.700 0.007 0.000 1.117 19 T CA -0.777 61.333 62.100 0.016 0.000 1.006 19 T CB 1.424 70.301 68.868 0.016 0.000 1.191 19 T HN 0.641 nan 8.240 nan 0.000 0.508 20 K N 0.519 120.921 120.400 0.004 0.000 2.057 20 K HA -0.008 4.313 4.320 0.001 0.000 0.207 20 K C 2.498 179.098 176.600 -0.001 0.000 1.049 20 K CA 1.364 57.650 56.287 -0.001 0.000 0.931 20 K CB -0.517 31.981 32.500 -0.004 0.000 0.714 20 K HN 0.689 nan 8.250 nan 0.000 0.440 21 A N 1.337 124.158 122.820 0.001 0.000 1.930 21 A HA -0.098 4.222 4.320 0.001 0.000 0.217 21 A C 1.887 179.473 177.584 0.003 0.000 1.175 21 A CA 1.819 53.856 52.037 0.001 0.000 0.627 21 A CB -0.150 18.852 19.000 0.002 0.000 0.815 21 A HN 0.353 nan 8.150 nan 0.000 0.443 22 S N -2.196 113.508 115.700 0.006 0.000 2.749 22 S HA 0.499 4.969 4.470 0.001 0.000 0.246 22 S C 0.911 175.517 174.600 0.010 0.000 1.023 22 S CA 0.677 58.881 58.200 0.008 0.000 1.012 22 S CB -0.484 62.722 63.200 0.010 0.000 0.942 22 S HN 1.985 nan 8.310 nan 0.000 0.531 23 G N 0.790 109.594 108.800 0.007 0.000 2.645 23 G HA2 -0.234 3.726 3.960 0.001 0.000 0.239 23 G HA3 -0.234 3.726 3.960 0.001 0.000 0.239 23 G C -0.286 174.625 174.900 0.019 0.000 1.331 23 G CA -0.453 44.650 45.100 0.005 0.000 0.890 23 G HN 0.810 nan 8.290 nan 0.000 0.572 24 c N 0.316 118.930 118.600 0.023 0.000 2.307 24 c HA 0.715 5.286 4.570 0.001 0.000 0.340 24 c C 0.562 174.736 174.090 0.139 0.000 1.275 24 c CA -0.402 55.969 56.329 0.070 0.000 1.811 24 c CB 0.752 43.262 42.510 0.000 0.000 2.372 24 c HN 0.679 nan 8.230 nan 0.000 0.531 25 K N 2.261 122.749 120.400 0.146 0.000 2.235 25 K HA 0.367 4.687 4.320 0.001 0.000 0.266 25 K C -0.195 176.453 176.600 0.079 0.000 0.980 25 K CA -0.208 56.142 56.287 0.104 0.000 0.849 25 K CB 0.814 33.341 32.500 0.046 0.000 1.098 25 K HN 0.553 nan 8.250 nan 0.000 0.445 26 K N 2.808 123.207 120.400 -0.003 0.000 2.270 26 K HA 0.132 4.452 4.320 0.001 0.000 0.276 26 K C -0.549 175.915 176.600 -0.227 0.000 1.023 26 K CA -0.127 55.979 56.287 -0.301 0.000 0.955 26 K CB 0.524 32.871 32.500 -0.256 0.000 0.975 26 K HN 0.532 nan 8.250 nan 0.000 0.471 27 Q N 1.738 121.366 119.800 -0.286 0.000 2.605 27 Q HA 0.347 4.687 4.340 0.001 0.000 0.296 27 Q C -1.026 174.847 176.000 -0.211 0.000 1.056 27 Q CA -1.105 54.591 55.803 -0.179 0.000 0.778 27 Q CB 1.488 30.157 28.738 -0.116 0.000 1.497 27 Q HN 0.442 nan 8.270 nan 0.000 0.443 28 T N 1.922 116.378 114.554 -0.163 0.000 2.767 28 T HA 0.468 4.819 4.350 0.001 0.000 0.284 28 T C -0.509 174.051 174.700 -0.232 0.000 0.973 28 T CA -0.508 61.460 62.100 -0.220 0.000 0.996 28 T CB 0.360 69.124 68.868 -0.173 0.000 0.927 28 T HN 0.333 nan 8.240 nan 0.000 0.456 29 N N 1.419 119.917 118.700 -0.336 0.000 2.469 29 N HA 0.511 5.251 4.740 0.001 0.000 0.286 29 N C -1.496 173.685 175.510 -0.550 0.000 1.275 29 N CA -0.532 52.361 53.050 -0.262 0.000 0.790 29 N CB 2.012 40.423 38.487 -0.127 0.000 1.446 29 N HN 0.442 nan 8.380 nan 0.000 0.501 30 Y N 0.043 120.289 120.300 -0.089 0.000 2.562 30 Y HA 0.510 5.060 4.550 0.000 0.000 0.343 30 Y C 0.105 175.952 175.900 -0.089 0.000 1.025 30 Y CA -0.810 57.219 58.100 -0.118 0.000 1.082 30 Y CB 1.533 39.862 38.460 -0.218 0.000 1.264 30 Y HN 0.213 nan 8.280 nan 0.000 0.478 31 I N 2.270 122.885 120.570 0.076 0.000 2.460 31 I HA 0.454 4.624 4.170 0.001 0.000 0.298 31 I C -0.809 175.407 176.117 0.166 0.000 0.989 31 I CA -0.869 60.478 61.300 0.079 0.000 1.173 31 I CB 1.601 39.620 38.000 0.033 0.000 1.338 31 I HN 0.349 nan 8.210 nan 0.000 0.456 32 V N 5.593 125.653 119.914 0.244 0.000 2.709 32 V HA 0.788 4.909 4.120 0.001 0.000 0.308 32 V C -0.011 176.281 176.094 0.330 0.000 1.062 32 V CA -0.520 62.037 62.300 0.428 0.000 0.901 32 V CB 1.889 33.947 31.823 0.391 0.000 1.003 32 V HN 0.905 nan 8.190 nan 0.000 0.425 33 A N 4.143 127.205 122.820 0.404 0.000 2.386 33 A HA 0.441 4.761 4.320 0.001 0.000 0.248 33 A C 0.137 177.857 177.584 0.228 0.000 1.082 33 A CA 0.041 52.146 52.037 0.114 0.000 0.789 33 A CB 0.143 19.017 19.000 -0.210 0.000 1.025 33 A HN 1.074 nan 8.150 nan 0.000 0.490 34 D N 0.746 121.160 120.400 0.024 0.000 2.449 34 D HA 0.297 4.937 4.640 0.001 0.000 0.236 34 D C 1.364 177.871 176.300 0.346 0.000 1.149 34 D CA 0.848 54.975 54.000 0.211 0.000 0.878 34 D CB 0.736 41.571 40.800 0.059 0.000 1.198 34 D HN 0.618 nan 8.370 nan 0.000 0.446 35 A N 3.262 126.269 122.820 0.312 0.000 1.903 35 A HA -0.183 4.138 4.320 0.001 0.000 0.219 35 A C 2.180 179.867 177.584 0.172 0.000 1.191 35 A CA 2.210 54.346 52.037 0.165 0.000 0.638 35 A CB -1.537 17.510 19.000 0.079 0.000 0.823 35 A HN 0.748 nan 8.150 nan 0.000 0.451 36 G N -0.408 108.479 108.800 0.145 0.000 2.450 36 G HA2 -0.196 3.765 3.960 0.001 0.000 0.220 36 G HA3 -0.196 3.765 3.960 0.001 0.000 0.220 36 G C 1.445 176.391 174.900 0.075 0.000 1.130 36 G CA 1.096 46.260 45.100 0.107 0.000 0.760 36 G HN 0.534 nan 8.290 nan 0.000 0.557 37 I N -0.146 120.462 120.570 0.064 0.000 2.546 37 I HA -0.090 4.080 4.170 0.001 0.000 0.255 37 I C 2.305 178.377 176.117 -0.076 0.000 1.163 37 I CA 0.723 62.001 61.300 -0.037 0.000 1.457 37 I CB -0.259 37.675 38.000 -0.110 0.000 1.092 37 I HN 0.155 nan 8.210 nan 0.000 0.434 38 H N 0.991 120.021 119.070 -0.067 0.000 2.428 38 H HA 0.122 4.679 4.556 0.001 0.000 0.296 38 H C 0.959 176.246 175.328 -0.069 0.000 1.062 38 H CA 0.879 56.883 56.048 -0.074 0.000 1.350 38 H CB -0.163 29.582 29.762 -0.028 0.000 1.403 38 H HN 0.365 nan 8.280 nan 0.000 0.533 39 G N 0.098 108.936 108.800 0.063 0.000 3.445 39 G HA2 -0.146 3.814 3.960 0.001 0.000 0.686 39 G HA3 -0.146 3.814 3.960 0.001 0.000 0.686 39 G C -0.754 174.146 174.900 -0.001 0.000 1.113 39 G CA -0.473 44.638 45.100 0.018 0.000 0.974 39 G HN 0.221 nan 8.290 nan 0.000 0.492 40 I N 2.399 122.966 120.570 -0.005 0.000 2.382 40 I HA 0.634 4.804 4.170 0.001 0.000 0.285 40 I C 0.317 176.442 176.117 0.013 0.000 1.007 40 I CA -0.759 60.520 61.300 -0.036 0.000 1.142 40 I CB 1.834 39.781 38.000 -0.089 0.000 1.289 40 I HN 0.428 nan 8.210 nan 0.000 0.453 41 R N 4.052 124.552 120.500 -0.000 0.000 2.771 41 R HA 0.490 4.830 4.340 0.001 0.000 0.274 41 R C -0.780 175.531 176.300 0.018 0.000 0.987 41 R CA -0.662 55.449 56.100 0.019 0.000 0.908 41 R CB 1.852 32.157 30.300 0.008 0.000 1.213 41 R HN 0.498 nan 8.270 nan 0.000 0.468 42 Q N 1.282 121.099 119.800 0.028 0.000 2.397 42 Q HA 0.234 4.574 4.340 0.001 0.000 0.193 42 Q C 0.544 176.550 176.000 0.011 0.000 1.083 42 Q CA -0.647 55.170 55.803 0.023 0.000 1.108 42 Q CB 0.520 29.275 28.738 0.029 0.000 1.172 42 Q HN 0.244 nan 8.270 nan 0.000 0.617 43 K N 0.953 121.358 120.400 0.009 0.000 2.148 43 K HA -0.118 4.203 4.320 0.001 0.000 0.204 43 K C 1.271 177.874 176.600 0.006 0.000 1.050 43 K CA 1.258 57.547 56.287 0.004 0.000 0.942 43 K CB -0.203 32.299 32.500 0.004 0.000 0.724 43 K HN 0.605 nan 8.250 nan 0.000 0.446 44 N N -0.747 117.958 118.700 0.009 0.000 2.461 44 N HA -0.015 4.725 4.740 0.001 0.000 0.188 44 N C 1.108 176.624 175.510 0.010 0.000 1.134 44 N CA 1.055 54.110 53.050 0.009 0.000 0.878 44 N CB 0.245 38.738 38.487 0.010 0.000 0.972 44 N HN 0.210 nan 8.380 nan 0.000 0.456 45 G N -1.141 107.666 108.800 0.011 0.000 2.234 45 G HA2 -0.214 3.747 3.960 0.001 0.000 0.235 45 G HA3 -0.214 3.747 3.960 0.001 0.000 0.235 45 G C 0.306 175.217 174.900 0.018 0.000 0.997 45 G CA 0.106 45.213 45.100 0.012 0.000 0.623 45 G HN 0.798 nan 8.290 nan 0.000 0.514 46 A N 0.772 123.604 122.820 0.021 0.000 2.483 46 A HA 0.643 4.964 4.320 0.001 0.000 0.238 46 A C 1.271 178.877 177.584 0.036 0.000 1.070 46 A CA 1.238 53.291 52.037 0.027 0.000 0.770 46 A CB 0.215 19.230 19.000 0.025 0.000 1.008 46 A HN 1.800 nan 8.150 nan 0.000 0.497 47 G N -1.089 107.737 108.800 0.044 0.000 2.588 47 G HA2 0.360 4.320 3.960 0.001 0.000 0.281 47 G HA3 0.360 4.320 3.960 0.001 0.000 0.281 47 G C 0.452 175.400 174.900 0.080 0.000 1.236 47 G CA 0.081 45.219 45.100 0.062 0.000 0.969 47 G HN 0.805 nan 8.290 nan 0.000 0.504 48 c N -0.454 118.221 118.600 0.125 0.000 3.038 48 c HA 0.673 5.244 4.570 0.001 0.000 0.279 48 c C 1.097 175.254 174.090 0.113 0.000 1.276 48 c CA 0.383 56.803 56.329 0.151 0.000 1.697 48 c CB -1.179 41.500 42.510 0.282 0.000 2.032 48 c HN 1.206 nan 8.230 nan 0.000 0.636 49 G N 0.518 109.381 108.800 0.105 0.000 2.318 49 G HA2 0.222 4.182 3.960 0.001 0.000 0.302 49 G HA3 0.222 4.182 3.960 0.001 0.000 0.302 49 G C -2.146 172.814 174.900 0.100 0.000 1.633 49 G CA -0.660 44.477 45.100 0.061 0.000 0.965 49 G HN 0.050 nan 8.290 nan 0.000 0.698 50 D N -0.323 120.128 120.400 0.084 0.000 2.272 50 D HA 0.394 5.034 4.640 0.001 0.000 0.247 50 D C -0.030 176.369 176.300 0.164 0.000 0.990 50 D CA -0.260 53.821 54.000 0.135 0.000 0.931 50 D CB 1.849 42.724 40.800 0.125 0.000 1.195 50 D HN 0.545 nan 8.370 nan 0.000 0.477 51 W N 0.907 122.216 121.300 0.016 0.000 2.314 51 W HA 0.243 4.903 4.660 0.001 0.000 0.339 51 W C 1.296 177.808 176.519 -0.013 0.000 1.293 51 W CA 1.681 59.024 57.345 -0.002 0.000 1.288 51 W CB 0.196 29.632 29.460 -0.040 0.000 1.186 51 W HN 0.686 nan 8.180 nan 0.000 0.566 52 G N 2.551 110.934 108.800 -0.694 0.000 2.213 52 G HA2 -0.221 3.739 3.960 0.001 0.000 0.226 52 G HA3 -0.221 3.739 3.960 0.001 0.000 0.226 52 G C -0.076 174.651 174.900 -0.289 0.000 0.992 52 G CA 0.155 44.868 45.100 -0.645 0.000 0.632 52 G HN 0.532 nan 8.290 nan 0.000 0.511 53 Q N 0.020 119.712 119.800 -0.180 0.000 2.458 53 Q HA 0.551 4.891 4.340 0.001 0.000 0.282 53 Q C 0.009 175.937 176.000 -0.120 0.000 1.106 53 Q CA -0.777 54.956 55.803 -0.117 0.000 0.814 53 Q CB 1.189 29.892 28.738 -0.058 0.000 1.425 53 Q HN 0.380 nan 8.270 nan 0.000 0.437 54 K N 1.842 122.176 120.400 -0.110 0.000 2.380 54 K HA 0.183 4.504 4.320 0.001 0.000 0.267 54 K C -2.063 174.454 176.600 -0.138 0.000 0.990 54 K CA -1.121 55.088 56.287 -0.129 0.000 0.946 54 K CB -0.161 32.280 32.500 -0.099 0.000 0.937 54 K HN 0.351 nan 8.250 nan 0.000 0.491 55 P HA -0.083 nan 4.420 nan 0.000 0.272 55 P C -0.569 176.670 177.300 -0.101 0.000 1.223 55 P CA -0.319 62.661 63.100 -0.201 0.000 0.784 55 P CB 0.370 31.836 31.700 -0.390 0.000 0.923 56 N N 1.370 120.042 118.700 -0.048 0.000 2.142 56 N HA -0.163 4.578 4.740 0.001 0.000 0.282 56 N C 1.367 176.861 175.510 -0.027 0.000 1.342 56 N CA 0.577 53.616 53.050 -0.019 0.000 0.831 56 N CB 0.327 38.820 38.487 0.009 0.000 1.083 56 N HN 0.410 nan 8.380 nan 0.000 0.492 57 A N 3.719 126.523 122.820 -0.026 0.000 2.015 57 A HA -0.117 4.204 4.320 0.001 0.000 0.219 57 A C 2.015 179.591 177.584 -0.014 0.000 1.163 57 A CA 1.758 53.780 52.037 -0.025 0.000 0.646 57 A CB -0.346 18.640 19.000 -0.023 0.000 0.806 57 A HN 0.749 nan 8.150 nan 0.000 0.448 58 T N 0.039 114.589 114.554 -0.006 0.000 2.812 58 T HA 0.092 4.443 4.350 0.001 0.000 0.264 58 T C 2.175 176.878 174.700 0.004 0.000 1.042 58 T CA 1.270 63.369 62.100 -0.000 0.000 1.140 58 T CB -0.290 68.579 68.868 0.003 0.000 0.870 58 T HN 0.550 nan 8.240 nan 0.000 0.445 59 A N 0.161 122.986 122.820 0.009 0.000 2.014 59 A HA 0.084 4.405 4.320 0.001 0.000 0.218 59 A C 1.426 179.019 177.584 0.016 0.000 1.163 59 A CA 0.504 52.553 52.037 0.020 0.000 0.652 59 A CB -0.289 18.733 19.000 0.037 0.000 0.808 59 A HN 0.570 nan 8.150 nan 0.000 0.449 60 c N 0.247 118.846 118.600 -0.003 0.000 3.335 60 c HA 0.373 4.944 4.570 0.001 0.000 0.217 60 c C -1.614 172.460 174.090 -0.027 0.000 1.330 60 c CA -0.748 55.572 56.329 -0.015 0.000 1.470 60 c CB 0.609 43.090 42.510 -0.049 0.000 1.806 60 c HN 0.465 nan 8.230 nan 0.000 0.468 61 P HA -0.014 nan 4.420 nan 0.000 0.222 61 P C -0.037 177.251 177.300 -0.020 0.000 1.153 61 P CA 1.547 64.636 63.100 -0.018 0.000 0.798 61 P CB 0.336 32.030 31.700 -0.010 0.000 0.796 62 D N -3.057 117.334 120.400 -0.015 0.000 2.615 62 D HA 0.110 4.750 4.640 0.001 0.000 0.267 62 D C 0.731 177.027 176.300 -0.006 0.000 1.236 62 D CA -0.867 53.125 54.000 -0.014 0.000 0.839 62 D CB 0.431 41.226 40.800 -0.009 0.000 1.380 62 D HN -0.244 nan 8.370 nan 0.000 0.433 63 E N -0.358 119.840 120.200 -0.004 0.000 2.118 63 E HA -0.218 4.132 4.350 0.001 0.000 0.195 63 E C 1.801 178.417 176.600 0.028 0.000 0.992 63 E CA 1.469 57.876 56.400 0.011 0.000 0.804 63 E CB -0.159 29.546 29.700 0.007 0.000 0.741 63 E HN 0.509 nan 8.360 nan 0.000 0.458 64 A N 0.034 122.865 122.820 0.017 0.000 1.929 64 A HA -0.078 4.242 4.320 0.001 0.000 0.216 64 A C 2.308 179.905 177.584 0.023 0.000 1.176 64 A CA 1.346 53.395 52.037 0.019 0.000 0.628 64 A CB -0.275 18.731 19.000 0.010 0.000 0.816 64 A HN 0.200 nan 8.150 nan 0.000 0.444 65 S N -1.072 114.639 115.700 0.019 0.000 2.355 65 S HA -0.197 4.273 4.470 0.001 0.000 0.222 65 S C 1.996 176.618 174.600 0.037 0.000 1.031 65 S CA 1.178 59.391 58.200 0.021 0.000 0.993 65 S CB -0.816 62.392 63.200 0.013 0.000 0.859 65 S HN 0.720 nan 8.310 nan 0.000 0.453 66 c N 1.858 120.487 118.600 0.048 0.000 2.398 66 c HA -0.149 4.421 4.570 0.001 0.000 0.276 66 c C 3.006 177.172 174.090 0.127 0.000 1.222 66 c CA 1.029 57.414 56.329 0.094 0.000 1.746 66 c CB -1.454 41.112 42.510 0.094 0.000 2.039 66 c HN 0.627 nan 8.230 nan 0.000 0.470 67 A N -0.363 122.515 122.820 0.097 0.000 1.902 67 A HA -0.201 4.119 4.320 0.001 0.000 0.217 67 A C 2.172 179.776 177.584 0.033 0.000 1.181 67 A CA 1.935 54.014 52.037 0.070 0.000 0.623 67 A CB -0.508 18.521 19.000 0.049 0.000 0.818 67 A HN 0.765 nan 8.150 nan 0.000 0.443 68 K N -0.440 119.977 120.400 0.028 0.000 2.062 68 K HA -0.057 4.263 4.320 0.001 0.000 0.205 68 K C 1.678 178.288 176.600 0.017 0.000 1.051 68 K CA 1.548 57.843 56.287 0.014 0.000 0.941 68 K CB -0.218 32.289 32.500 0.011 0.000 0.719 68 K HN 0.625 nan 8.250 nan 0.000 0.440 69 N N -0.325 118.394 118.700 0.033 0.000 2.376 69 N HA -0.014 4.726 4.740 0.001 0.000 0.177 69 N C -0.189 175.345 175.510 0.041 0.000 1.024 69 N CA 0.068 53.138 53.050 0.033 0.000 0.893 69 N CB 0.248 38.758 38.487 0.039 0.000 0.980 69 N HN 0.038 nan 8.380 nan 0.000 0.439 70 c N 2.668 121.305 118.600 0.062 0.000 2.303 70 c HA 0.413 4.983 4.570 0.001 0.000 0.341 70 c C 0.000 174.071 174.090 -0.032 0.000 1.244 70 c CA -0.985 55.377 56.329 0.056 0.000 1.765 70 c CB -0.815 41.808 42.510 0.189 0.000 2.379 70 c HN 0.257 nan 8.230 nan 0.000 0.530 71 I N 4.235 124.777 120.570 -0.046 0.000 2.412 71 I HA 0.413 4.583 4.170 0.001 0.000 0.296 71 I C -0.023 176.023 176.117 -0.118 0.000 0.987 71 I CA -0.580 60.669 61.300 -0.085 0.000 1.180 71 I CB 1.274 39.240 38.000 -0.057 0.000 1.340 71 I HN 0.577 nan 8.210 nan 0.000 0.455 72 L N 5.253 126.366 121.223 -0.183 0.000 2.282 72 L HA 0.387 4.728 4.340 0.001 0.000 0.288 72 L C 0.089 176.852 176.870 -0.179 0.000 1.033 72 L CA -0.027 54.687 54.840 -0.209 0.000 0.807 72 L CB 1.122 42.977 42.059 -0.340 0.000 1.209 72 L HN 0.603 nan 8.230 nan 0.000 0.423 73 S N 3.252 118.911 115.700 -0.069 0.000 2.513 73 S HA 0.480 4.950 4.470 0.001 0.000 0.276 73 S C 0.408 175.055 174.600 0.077 0.000 1.254 73 S CA -0.471 57.718 58.200 -0.018 0.000 1.053 73 S CB 1.374 64.576 63.200 0.003 0.000 0.958 73 S HN 0.860 nan 8.310 nan 0.000 0.491 74 G N 1.997 110.857 108.800 0.099 0.000 2.614 74 G HA2 0.404 4.365 3.960 0.001 0.000 0.239 74 G HA3 0.404 4.365 3.960 0.001 0.000 0.239 74 G C -0.554 174.460 174.900 0.189 0.000 1.240 74 G CA -0.462 44.807 45.100 0.282 0.000 0.842 74 G HN 0.619 nan 8.290 nan 0.000 0.584 75 M N 1.974 121.691 119.600 0.194 0.000 2.134 75 M HA 0.226 4.706 4.480 0.001 0.000 0.310 75 M C -0.732 175.648 176.300 0.134 0.000 0.966 75 M CA -0.889 54.421 55.300 0.016 0.000 0.922 75 M CB 1.975 34.349 32.600 -0.377 0.000 1.537 75 M HN 0.743 nan 8.290 nan 0.000 0.424 76 D N 1.304 121.756 120.400 0.086 0.000 2.451 76 D HA 0.187 4.827 4.640 0.001 0.000 0.259 76 D C 1.032 177.428 176.300 0.161 0.000 1.201 76 D CA -0.494 53.565 54.000 0.098 0.000 1.028 76 D CB 0.463 41.296 40.800 0.055 0.000 1.095 76 D HN 0.546 nan 8.370 nan 0.000 0.539 77 S N -0.392 115.371 115.700 0.105 0.000 2.419 77 S HA -0.200 4.271 4.470 0.001 0.000 0.233 77 S C 1.333 175.998 174.600 0.109 0.000 1.016 77 S CA 0.707 58.974 58.200 0.111 0.000 0.974 77 S CB -0.552 62.670 63.200 0.037 0.000 0.786 77 S HN 0.449 nan 8.310 nan 0.000 0.492 78 N N 2.538 121.276 118.700 0.064 0.000 2.188 78 N HA 0.131 4.871 4.740 0.001 0.000 0.184 78 N C 1.974 177.496 175.510 0.020 0.000 1.018 78 N CA 1.392 54.465 53.050 0.037 0.000 0.858 78 N CB -0.922 37.576 38.487 0.018 0.000 0.989 78 N HN 0.609 nan 8.380 nan 0.000 0.426 79 A N 0.069 122.890 122.820 0.002 0.000 1.933 79 A HA -0.150 4.170 4.320 0.001 0.000 0.218 79 A C 1.944 179.437 177.584 -0.152 0.000 1.175 79 A CA 0.997 52.981 52.037 -0.088 0.000 0.628 79 A CB -0.804 18.111 19.000 -0.142 0.000 0.814 79 A HN 0.276 nan 8.150 nan 0.000 0.444 80 Y N -0.332 119.921 120.300 -0.078 0.000 2.114 80 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 80 Y C 2.531 178.399 175.900 -0.054 0.000 1.143 80 Y CA 2.190 60.245 58.100 -0.076 0.000 1.135 80 Y CB -0.282 38.143 38.460 -0.058 0.000 0.980 80 Y HN 0.211 nan 8.280 nan 0.000 0.499 81 K N 0.330 120.797 120.400 0.112 0.000 2.044 81 K HA -0.190 4.131 4.320 0.001 0.000 0.210 81 K C 1.526 178.129 176.600 0.005 0.000 1.049 81 K CA 1.849 58.167 56.287 0.052 0.000 0.927 81 K CB -0.266 32.258 32.500 0.039 0.000 0.713 81 K HN 0.185 nan 8.250 nan 0.000 0.443 82 N N -0.461 118.227 118.700 -0.019 0.000 2.494 82 N HA -0.026 4.715 4.740 0.001 0.000 0.182 82 N C 0.710 176.180 175.510 -0.066 0.000 1.076 82 N CA 0.920 53.947 53.050 -0.039 0.000 0.908 82 N CB 0.255 38.717 38.487 -0.041 0.000 0.967 82 N HN 0.225 nan 8.380 nan 0.000 0.449 83 A N -0.439 122.324 122.820 -0.095 0.000 2.275 83 A HA 0.469 4.789 4.320 0.001 0.000 0.212 83 A C 1.426 178.962 177.584 -0.079 0.000 1.201 83 A CA 0.562 52.525 52.037 -0.123 0.000 0.843 83 A CB -0.098 18.765 19.000 -0.228 0.000 0.873 83 A HN 0.239 nan 8.150 nan 0.000 0.492 84 G N -0.911 107.866 108.800 -0.040 0.000 2.157 84 G HA2 -0.189 3.771 3.960 0.001 0.000 0.239 84 G HA3 -0.189 3.771 3.960 0.001 0.000 0.239 84 G C -0.045 174.864 174.900 0.014 0.000 0.982 84 G CA 0.177 45.265 45.100 -0.020 0.000 0.650 84 G HN 0.491 nan 8.290 nan 0.000 0.527 85 I N 2.194 122.792 120.570 0.047 0.000 2.362 85 I HA 0.610 4.780 4.170 0.001 0.000 0.289 85 I C 0.362 176.540 176.117 0.101 0.000 0.994 85 I CA -0.240 61.119 61.300 0.098 0.000 1.158 85 I CB 2.004 40.117 38.000 0.188 0.000 1.315 85 I HN 0.246 nan 8.210 nan 0.000 0.451 86 T N 0.875 115.468 114.554 0.064 0.000 2.903 86 T HA 0.800 5.150 4.350 0.001 0.000 0.299 86 T C -0.332 174.384 174.700 0.028 0.000 1.093 86 T CA -0.788 61.337 62.100 0.042 0.000 1.002 86 T CB 2.082 70.967 68.868 0.029 0.000 1.127 86 T HN 0.583 nan 8.240 nan 0.000 0.488 87 T N -2.077 112.482 114.554 0.007 0.000 2.916 87 T HA 0.815 5.165 4.350 0.001 0.000 0.292 87 T C -0.646 174.051 174.700 -0.006 0.000 1.064 87 T CA -0.937 61.163 62.100 -0.000 0.000 1.011 87 T CB 1.808 70.662 68.868 -0.023 0.000 1.152 87 T HN 1.088 nan 8.240 nan 0.000 0.510 88 S N 0.018 115.715 115.700 -0.006 0.000 2.653 88 S HA 0.592 5.062 4.470 0.001 0.000 0.268 88 S C 0.599 175.194 174.600 -0.008 0.000 1.153 88 S CA 0.698 58.894 58.200 -0.007 0.000 1.036 88 S CB 0.183 63.384 63.200 0.001 0.000 1.103 88 S HN 2.289 nan 8.310 nan 0.000 0.466 89 G N 5.462 114.250 108.800 -0.020 0.000 2.543 89 G HA2 -0.346 3.614 3.960 0.001 0.000 0.286 89 G HA3 -0.346 3.614 3.960 0.001 0.000 0.286 89 G C 0.293 175.179 174.900 -0.024 0.000 1.153 89 G CA 0.774 45.864 45.100 -0.017 0.000 0.968 89 G HN 1.580 nan 8.290 nan 0.000 0.544 90 N N 1.193 119.904 118.700 0.017 0.000 2.251 90 N HA 0.291 5.031 4.740 0.001 0.000 0.217 90 N C 0.148 175.689 175.510 0.052 0.000 1.124 90 N CA 0.488 53.561 53.050 0.039 0.000 0.843 90 N CB 0.334 38.908 38.487 0.145 0.000 1.024 90 N HN 0.769 nan 8.380 nan 0.000 0.501 91 K N 0.276 120.697 120.400 0.036 0.000 2.221 91 K HA 0.449 4.769 4.320 0.001 0.000 0.258 91 K C -1.387 175.241 176.600 0.048 0.000 0.944 91 K CA -0.945 55.372 56.287 0.049 0.000 0.823 91 K CB 2.217 34.737 32.500 0.033 0.000 1.113 91 K HN 0.024 nan 8.250 nan 0.000 0.431 92 L N 2.536 123.810 121.223 0.085 0.000 2.319 92 L HA 0.395 4.736 4.340 0.001 0.000 0.281 92 L C -0.936 175.996 176.870 0.103 0.000 1.005 92 L CA -0.352 54.548 54.840 0.100 0.000 0.828 92 L CB 1.241 43.384 42.059 0.140 0.000 1.227 92 L HN 0.594 nan 8.230 nan 0.000 0.415 93 R N 5.907 126.446 120.500 0.065 0.000 2.265 93 R HA 0.617 4.957 4.340 0.001 0.000 0.328 93 R C -1.684 174.646 176.300 0.050 0.000 0.969 93 R CA -0.568 55.554 56.100 0.037 0.000 0.832 93 R CB 0.694 31.005 30.300 0.017 0.000 1.139 93 R HN 0.761 nan 8.270 nan 0.000 0.457 94 L N 4.774 126.027 121.223 0.050 0.000 2.305 94 L HA 0.411 4.751 4.340 0.001 0.000 0.284 94 L C -0.290 176.589 176.870 0.016 0.000 1.013 94 L CA -0.702 54.172 54.840 0.056 0.000 0.819 94 L CB 1.959 44.089 42.059 0.118 0.000 1.227 94 L HN 0.531 nan 8.230 nan 0.000 0.417 95 Q N 1.787 121.586 119.800 -0.002 0.000 2.322 95 Q HA 0.164 4.504 4.340 0.001 0.000 0.265 95 Q C 0.194 176.159 176.000 -0.059 0.000 0.985 95 Q CA -0.541 55.246 55.803 -0.026 0.000 0.849 95 Q CB 2.795 31.520 28.738 -0.022 0.000 1.274 95 Q HN 0.453 nan 8.270 nan 0.000 0.449 96 Q N 2.703 122.449 119.800 -0.091 0.000 2.119 96 Q HA -0.025 4.315 4.340 0.001 0.000 0.201 96 Q C -0.490 175.384 176.000 -0.209 0.000 0.972 96 Q CA 1.503 57.191 55.803 -0.192 0.000 0.847 96 Q CB 0.369 28.947 28.738 -0.267 0.000 0.903 96 Q HN 0.592 nan 8.270 nan 0.000 0.433 97 L N 0.504 121.650 121.223 -0.129 0.000 2.370 97 L HA 0.480 4.820 4.340 0.001 0.000 0.266 97 L C -0.984 175.857 176.870 -0.049 0.000 1.002 97 L CA -0.959 53.827 54.840 -0.090 0.000 0.818 97 L CB 2.203 44.235 42.059 -0.046 0.000 1.325 97 L HN 0.024 nan 8.230 nan 0.000 0.418 98 I N 3.082 123.629 120.570 -0.040 0.000 2.478 98 I HA 0.268 4.438 4.170 0.001 0.000 0.287 98 I C -0.307 175.801 176.117 -0.015 0.000 1.042 98 I CA -0.523 60.761 61.300 -0.026 0.000 1.067 98 I CB 1.558 39.539 38.000 -0.031 0.000 1.233 98 I HN 0.673 nan 8.210 nan 0.000 0.431 99 N N 5.570 124.266 118.700 -0.007 0.000 2.714 99 N HA -0.233 4.507 4.740 0.001 0.000 0.252 99 N C 0.141 175.654 175.510 0.005 0.000 1.014 99 N CA 0.661 53.710 53.050 -0.001 0.000 0.735 99 N CB -0.959 37.526 38.487 -0.003 0.000 0.924 99 N HN 0.681 nan 8.380 nan 0.000 0.540 100 N N -1.408 117.298 118.700 0.010 0.000 2.725 100 N HA -0.224 4.516 4.740 0.001 0.000 0.249 100 N C -0.534 174.990 175.510 0.023 0.000 1.103 100 N CA 1.173 54.237 53.050 0.024 0.000 0.707 100 N CB -0.858 37.646 38.487 0.029 0.000 1.043 100 N HN 0.679 nan 8.380 nan 0.000 0.553 101 Q N 0.037 119.840 119.800 0.005 0.000 2.316 101 Q HA 0.458 4.798 4.340 0.001 0.000 0.264 101 Q C 0.152 176.136 176.000 -0.026 0.000 0.987 101 Q CA -0.552 55.250 55.803 -0.002 0.000 0.852 101 Q CB 2.005 30.734 28.738 -0.014 0.000 1.287 101 Q HN 0.234 nan 8.270 nan 0.000 0.448 102 L N 4.760 125.968 121.223 -0.024 0.000 2.530 102 L HA 0.023 4.363 4.340 0.001 0.000 0.273 102 L C 0.431 177.233 176.870 -0.113 0.000 1.141 102 L CA 0.209 54.993 54.840 -0.094 0.000 0.905 102 L CB 0.355 42.389 42.059 -0.042 0.000 1.202 102 L HN 0.761 nan 8.230 nan 0.000 0.473 103 V N 0.727 120.555 119.914 -0.143 0.000 3.307 103 V HA 0.093 4.214 4.120 0.001 0.000 0.244 103 V C 1.308 177.320 176.094 -0.137 0.000 1.196 103 V CA 0.451 62.679 62.300 -0.119 0.000 1.132 103 V CB 0.048 31.812 31.823 -0.098 0.000 0.875 103 V HN 0.917 nan 8.190 nan 0.000 0.468 104 S N 2.582 118.178 115.700 -0.173 0.000 3.292 104 S HA -0.097 4.374 4.470 0.001 0.000 0.360 104 S C -1.463 173.081 174.600 -0.093 0.000 0.930 104 S CA 0.415 58.525 58.200 -0.150 0.000 1.317 104 S CB -1.093 61.991 63.200 -0.193 0.000 0.920 104 S HN 0.786 nan 8.310 nan 0.000 0.540 105 P HA 0.248 nan 4.420 nan 0.000 0.271 105 P C -0.253 177.013 177.300 -0.056 0.000 1.218 105 P CA -0.098 62.961 63.100 -0.069 0.000 0.780 105 P CB 0.556 32.232 31.700 -0.040 0.000 0.901 106 R N 1.761 122.185 120.500 -0.127 0.000 2.532 106 R HA 0.555 4.895 4.340 0.001 0.000 0.297 106 R C -1.032 175.043 176.300 -0.374 0.000 0.984 106 R CA -0.775 55.208 56.100 -0.195 0.000 0.884 106 R CB 1.448 31.609 30.300 -0.232 0.000 1.182 106 R HN 0.404 nan 8.270 nan 0.000 0.442 107 V N 0.819 120.476 119.914 -0.428 0.000 3.040 107 V HA 0.699 4.819 4.120 0.001 0.000 0.312 107 V C -1.581 174.158 176.094 -0.591 0.000 1.115 107 V CA -0.919 61.076 62.300 -0.509 0.000 0.998 107 V CB 1.820 33.562 31.823 -0.135 0.000 1.042 107 V HN 0.657 nan 8.190 nan 0.000 0.433 108 Y N 1.789 122.123 120.300 0.057 0.000 2.562 108 Y HA 0.799 5.349 4.550 0.001 0.000 0.343 108 Y C -0.358 175.586 175.900 0.073 0.000 1.025 108 Y CA -1.519 56.587 58.100 0.009 0.000 1.082 108 Y CB 1.808 40.250 38.460 -0.030 0.000 1.264 108 Y HN 0.728 nan 8.280 nan 0.000 0.478 109 L N 2.885 124.230 121.223 0.204 0.000 2.264 109 L HA 0.501 4.841 4.340 0.001 0.000 0.289 109 L C -1.063 175.932 176.870 0.209 0.000 1.044 109 L CA -0.093 54.831 54.840 0.141 0.000 0.807 109 L CB 0.210 42.313 42.059 0.073 0.000 1.192 109 L HN 0.552 nan 8.230 nan 0.000 0.425 110 L N 4.126 125.438 121.223 0.148 0.000 2.343 110 L HA 0.415 4.755 4.340 0.001 0.000 0.275 110 L C 0.558 177.468 176.870 0.066 0.000 1.056 110 L CA -0.732 54.162 54.840 0.089 0.000 0.804 110 L CB 1.269 43.299 42.059 -0.048 0.000 1.203 110 L HN 0.610 nan 8.230 nan 0.000 0.440 111 E N 0.772 121.000 120.200 0.046 0.000 2.425 111 E HA -0.097 4.253 4.350 0.001 0.000 0.258 111 E C 0.648 177.301 176.600 0.088 0.000 1.151 111 E CA 0.024 56.453 56.400 0.048 0.000 0.958 111 E CB 0.703 30.422 29.700 0.032 0.000 0.968 111 E HN 0.573 nan 8.360 nan 0.000 0.451 112 E N 1.545 121.804 120.200 0.098 0.000 2.130 112 E HA -0.270 4.080 4.350 0.001 0.000 0.196 112 E C 1.340 178.021 176.600 0.135 0.000 0.998 112 E CA 1.651 58.158 56.400 0.177 0.000 0.806 112 E CB -0.024 29.734 29.700 0.097 0.000 0.738 112 E HN 0.520 nan 8.360 nan 0.000 0.459 113 N N 0.276 119.002 118.700 0.044 0.000 2.521 113 N HA -0.132 4.608 4.740 0.001 0.000 0.188 113 N C 0.144 175.623 175.510 -0.051 0.000 1.146 113 N CA 0.984 54.030 53.050 -0.005 0.000 0.893 113 N CB 0.094 38.579 38.487 -0.004 0.000 0.975 113 N HN 0.113 nan 8.380 nan 0.000 0.451 114 K N -1.118 119.227 120.400 -0.092 0.000 3.529 114 K HA -0.196 4.124 4.320 0.001 0.000 0.313 114 K C 0.613 177.154 176.600 -0.098 0.000 1.316 114 K CA 1.364 57.522 56.287 -0.215 0.000 0.988 114 K CB -0.855 31.450 32.500 -0.326 0.000 1.252 114 K HN 0.111 nan 8.250 nan 0.000 0.438 115 K N 0.877 121.252 120.400 -0.042 0.000 2.361 115 K HA 0.204 4.525 4.320 0.001 0.000 0.194 115 K C -0.315 176.218 176.600 -0.112 0.000 1.032 115 K CA 0.549 56.817 56.287 -0.031 0.000 1.048 115 K CB 0.577 33.058 32.500 -0.031 0.000 0.842 115 K HN 0.106 nan 8.250 nan 0.000 0.526 116 K N -0.708 119.610 120.400 -0.137 0.000 2.502 116 K HA 0.303 4.623 4.320 0.001 0.000 0.257 116 K C -1.291 175.219 176.600 -0.151 0.000 0.938 116 K CA -0.936 55.256 56.287 -0.158 0.000 0.819 116 K CB 1.475 33.948 32.500 -0.045 0.000 1.333 116 K HN -0.241 nan 8.250 nan 0.000 0.434 117 Y N 1.303 121.601 120.300 -0.004 0.000 2.480 117 Y HA -0.000 4.550 4.550 0.000 0.000 0.338 117 Y C 0.755 176.652 175.900 -0.005 0.000 1.220 117 Y CA -0.094 58.002 58.100 -0.007 0.000 1.430 117 Y CB 0.402 38.842 38.460 -0.032 0.000 1.311 117 Y HN 0.503 nan 8.280 nan 0.000 0.575 118 E N 2.975 123.282 120.200 0.179 0.000 2.166 118 E HA 0.129 4.479 4.350 0.001 0.000 0.279 118 E C -1.139 175.499 176.600 0.063 0.000 1.095 118 E CA -0.232 56.228 56.400 0.099 0.000 0.888 118 E CB 0.084 29.832 29.700 0.080 0.000 1.041 118 E HN 0.286 nan 8.360 nan 0.000 0.414 119 M N 5.767 125.389 119.600 0.038 0.000 2.108 119 M HA 0.231 4.711 4.480 0.001 0.000 0.347 119 M C -0.663 175.523 176.300 -0.189 0.000 1.326 119 M CA -0.265 54.988 55.300 -0.079 0.000 1.126 119 M CB 0.056 32.623 32.600 -0.055 0.000 1.606 119 M HN 0.497 nan 8.290 nan 0.000 0.462 120 L N 4.525 125.610 121.223 -0.231 0.000 2.289 120 L HA 0.375 4.715 4.340 0.001 0.000 0.285 120 L C 0.246 176.904 176.870 -0.353 0.000 1.049 120 L CA -0.488 54.258 54.840 -0.157 0.000 0.804 120 L CB 0.716 42.756 42.059 -0.032 0.000 1.195 120 L HN 0.539 nan 8.230 nan 0.000 0.428 121 H N 5.745 124.824 119.070 0.015 0.000 2.683 121 H HA 0.244 4.801 4.556 0.001 0.000 0.270 121 H C 0.459 175.793 175.328 0.010 0.000 1.201 121 H CA -0.291 55.757 56.048 -0.000 0.000 1.277 121 H CB 1.497 31.267 29.762 0.013 0.000 1.400 121 H HN 0.605 nan 8.280 nan 0.000 0.504 122 L N 0.945 122.167 121.223 -0.002 0.000 2.554 122 L HA 0.064 4.405 4.340 0.001 0.000 0.225 122 L C 0.873 177.767 176.870 0.040 0.000 1.104 122 L CA 0.346 55.179 54.840 -0.011 0.000 0.866 122 L CB 0.258 42.121 42.059 -0.325 0.000 1.047 122 L HN 0.297 nan 8.230 nan 0.000 0.468 123 T N 0.927 115.493 114.554 0.020 0.000 2.867 123 T HA 0.261 4.611 4.350 0.001 0.000 0.297 123 T C 1.171 175.942 174.700 0.118 0.000 0.989 123 T CA 1.043 63.184 62.100 0.069 0.000 1.159 123 T CB 0.754 69.648 68.868 0.043 0.000 0.928 123 T HN 0.577 nan 8.240 nan 0.000 0.538 124 G N 2.818 111.709 108.800 0.151 0.000 2.179 124 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 124 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 124 G C 0.383 175.359 174.900 0.126 0.000 0.977 124 G CA 0.489 45.655 45.100 0.111 0.000 0.641 124 G HN 1.154 nan 8.290 nan 0.000 0.533 125 T N -3.062 111.616 114.554 0.207 0.000 2.724 125 T HA 0.763 5.113 4.350 0.001 0.000 0.274 125 T C -0.516 174.332 174.700 0.248 0.000 0.984 125 T CA 0.069 62.287 62.100 0.196 0.000 1.024 125 T CB 2.947 71.937 68.868 0.203 0.000 1.320 125 T HN 0.430 nan 8.240 nan 0.000 0.555 126 E N -0.700 119.620 120.200 0.200 0.000 2.277 126 E HA 0.620 4.970 4.350 0.001 0.000 0.266 126 E C -2.056 174.708 176.600 0.274 0.000 0.901 126 E CA -1.035 55.449 56.400 0.140 0.000 0.782 126 E CB 1.787 31.509 29.700 0.037 0.000 1.228 126 E HN 0.550 nan 8.360 nan 0.000 0.424 127 F N 2.064 122.065 119.950 0.085 0.000 2.585 127 F HA 0.489 5.016 4.527 0.000 0.000 0.319 127 F C -1.386 174.460 175.800 0.078 0.000 1.165 127 F CA -0.289 57.804 58.000 0.155 0.000 0.949 127 F CB 1.841 41.035 39.000 0.323 0.000 1.218 127 F HN 0.327 nan 8.300 nan 0.000 0.453 128 S N 5.431 120.988 115.700 -0.239 0.000 2.599 128 S HA 0.898 5.368 4.470 0.001 0.000 0.294 128 S C -1.498 173.008 174.600 -0.156 0.000 1.094 128 S CA -0.492 57.602 58.200 -0.177 0.000 0.931 128 S CB 1.875 64.956 63.200 -0.199 0.000 1.093 128 S HN 0.596 nan 8.310 nan 0.000 0.488 129 F N -0.745 119.104 119.950 -0.168 0.000 2.703 129 F HA 0.642 5.169 4.527 0.001 0.000 0.308 129 F C -1.648 174.078 175.800 -0.122 0.000 1.126 129 F CA -1.072 56.851 58.000 -0.127 0.000 0.959 129 F CB 0.666 39.648 39.000 -0.030 0.000 1.297 129 F HN 0.270 nan 8.300 nan 0.000 0.441 130 D N 1.651 122.059 120.400 0.013 0.000 2.217 130 D HA 0.646 5.287 4.640 0.001 0.000 0.248 130 D C -1.069 175.217 176.300 -0.023 0.000 1.008 130 D CA -0.376 53.545 54.000 -0.131 0.000 0.914 130 D CB 2.489 43.235 40.800 -0.090 0.000 1.182 130 D HN 0.640 nan 8.370 nan 0.000 0.451 131 V N 0.664 120.392 119.914 -0.310 0.000 3.012 131 V HA 0.349 4.469 4.120 0.001 0.000 0.307 131 V C -1.560 174.302 176.094 -0.387 0.000 1.166 131 V CA -0.594 61.535 62.300 -0.285 0.000 0.974 131 V CB 2.318 33.994 31.823 -0.245 0.000 1.040 131 V HN 0.467 nan 8.190 nan 0.000 0.428 132 E N 5.627 125.686 120.200 -0.235 0.000 2.186 132 E HA 0.398 4.749 4.350 0.001 0.000 0.255 132 E C -0.168 176.393 176.600 -0.064 0.000 0.881 132 E CA -0.490 55.831 56.400 -0.132 0.000 0.752 132 E CB 1.555 31.198 29.700 -0.095 0.000 1.176 132 E HN 0.589 nan 8.360 nan 0.000 0.421 133 M N 1.224 120.852 119.600 0.046 0.000 2.333 133 M HA 0.057 4.538 4.480 0.001 0.000 0.257 133 M C 1.483 177.839 176.300 0.093 0.000 1.078 133 M CA 0.243 55.627 55.300 0.139 0.000 1.005 133 M CB 0.125 32.947 32.600 0.370 0.000 1.444 133 M HN 0.490 nan 8.290 nan 0.000 0.496 134 E N 2.141 122.374 120.200 0.055 0.000 2.171 134 E HA -0.179 4.171 4.350 0.001 0.000 0.197 134 E C 0.589 177.197 176.600 0.013 0.000 0.997 134 E CA 1.171 57.587 56.400 0.026 0.000 0.810 134 E CB 0.155 29.864 29.700 0.014 0.000 0.738 134 E HN 0.464 nan 8.360 nan 0.000 0.467 135 K N 0.152 120.558 120.400 0.010 0.000 2.596 135 K HA 0.221 4.541 4.320 0.001 0.000 0.211 135 K C -0.120 176.486 176.600 0.011 0.000 1.046 135 K CA -0.076 56.215 56.287 0.006 0.000 1.202 135 K CB 0.350 32.850 32.500 -0.001 0.000 0.925 135 K HN 0.018 nan 8.250 nan 0.000 0.486 136 L N 2.878 124.112 121.223 0.018 0.000 2.401 136 L HA 0.345 4.685 4.340 0.001 0.000 0.263 136 L C -2.408 174.464 176.870 0.003 0.000 1.004 136 L CA -2.034 52.817 54.840 0.019 0.000 0.881 136 L CB 1.438 43.519 42.059 0.037 0.000 1.219 136 L HN -0.039 nan 8.230 nan 0.000 0.441 137 P HA 0.149 nan 4.420 nan 0.000 0.282 137 P C -0.133 177.136 177.300 -0.053 0.000 1.287 137 P CA -0.647 62.434 63.100 -0.031 0.000 0.792 137 P CB 0.773 32.454 31.700 -0.031 0.000 1.163 138 c N -0.703 117.854 118.600 -0.072 0.000 2.568 138 c HA 0.289 4.859 4.570 0.001 0.000 0.401 138 c C 2.126 176.147 174.090 -0.115 0.000 1.338 138 c CA 2.037 58.307 56.329 -0.098 0.000 1.721 138 c CB -1.599 40.857 42.510 -0.091 0.000 2.624 138 c HN 0.988 nan 8.230 nan 0.000 0.614 139 G N 2.381 111.092 108.800 -0.149 0.000 2.267 139 G HA2 -0.207 3.753 3.960 0.001 0.000 0.257 139 G HA3 -0.207 3.753 3.960 0.001 0.000 0.257 139 G C 0.083 174.902 174.900 -0.135 0.000 0.998 139 G CA 0.383 45.393 45.100 -0.149 0.000 0.620 139 G HN 0.587 nan 8.290 nan 0.000 0.529 140 M N 0.417 119.947 119.600 -0.117 0.000 2.288 140 M HA 0.530 5.011 4.480 0.001 0.000 0.334 140 M C 0.022 176.161 176.300 -0.270 0.000 1.150 140 M CA -0.836 54.400 55.300 -0.107 0.000 1.118 140 M CB 1.220 33.803 32.600 -0.028 0.000 1.501 140 M HN 0.227 nan 8.290 nan 0.000 0.462 141 N N 0.700 119.177 118.700 -0.371 0.000 2.519 141 N HA 0.455 5.195 4.740 0.001 0.000 0.286 141 N C -1.125 174.328 175.510 -0.096 0.000 1.079 141 N CA -0.199 52.614 53.050 -0.394 0.000 0.878 141 N CB 1.517 39.474 38.487 -0.884 0.000 1.375 141 N HN 0.787 nan 8.380 nan 0.000 0.514 142 G N 1.709 110.579 108.800 0.117 0.000 2.504 142 G HA2 0.642 4.603 3.960 0.001 0.000 0.326 142 G HA3 0.642 4.603 3.960 0.001 0.000 0.326 142 G C -0.621 174.650 174.900 0.618 0.000 1.073 142 G CA -0.405 44.895 45.100 0.333 0.000 1.030 142 G HN 0.634 nan 8.290 nan 0.000 0.448 143 A N 2.763 125.989 122.820 0.676 0.000 2.337 143 A HA 0.806 5.126 4.320 0.001 0.000 0.329 143 A C -0.799 177.104 177.584 0.531 0.000 1.146 143 A CA -0.696 51.748 52.037 0.677 0.000 0.800 143 A CB 1.602 20.991 19.000 0.650 0.000 1.220 143 A HN 0.874 nan 8.150 nan 0.000 0.472 144 L N 3.409 124.887 121.223 0.424 0.000 2.372 144 L HA 0.768 5.108 4.340 0.001 0.000 0.274 144 L C -1.287 175.727 176.870 0.239 0.000 0.988 144 L CA -0.549 54.274 54.840 -0.028 0.000 0.833 144 L CB 1.026 42.741 42.059 -0.574 0.000 1.236 144 L HN 0.888 nan 8.230 nan 0.000 0.410 145 Y N 3.076 123.358 120.300 -0.029 0.000 0.000 145 Y HA 0.800 5.351 4.550 0.000 0.000 0.000 145 Y C -1.946 173.922 175.900 -0.053 0.000 0.000 145 Y CA -1.588 56.515 58.100 0.006 0.000 0.000 145 Y CB 1.114 39.643 38.460 0.115 0.000 0.000 145 Y HN 0.317 nan 8.280 nan 0.000 0.000 146 L N 1.187 122.438 121.223 0.048 0.000 2.370 146 L HA 0.806 5.146 4.340 0.001 0.000 0.266 146 L C -0.493 176.363 176.870 -0.024 0.000 1.002 146 L CA -0.442 54.335 54.840 -0.104 0.000 0.818 146 L CB 2.481 44.445 42.059 -0.159 0.000 1.325 146 L HN 0.779 nan 8.230 nan 0.000 0.418 147 S N -0.201 115.424 115.700 -0.126 0.000 2.599 147 S HA 0.339 4.809 4.470 0.001 0.000 0.287 147 S C -0.703 173.790 174.600 -0.178 0.000 1.105 147 S CA -0.658 57.462 58.200 -0.133 0.000 0.899 147 S CB 1.996 65.059 63.200 -0.228 0.000 1.100 147 S HN 0.584 nan 8.310 nan 0.000 0.482 148 E N 2.031 122.139 120.200 -0.154 0.000 2.201 148 E HA 0.242 4.593 4.350 0.001 0.000 0.272 148 E C -0.639 175.874 176.600 -0.145 0.000 1.228 148 E CA -0.104 56.215 56.400 -0.135 0.000 1.305 148 E CB 0.013 29.658 29.700 -0.091 0.000 1.381 148 E HN 0.471 nan 8.360 nan 0.000 0.475 149 M N 2.887 122.366 119.600 -0.203 0.000 2.241 149 M HA 0.258 4.738 4.480 0.001 0.000 0.335 149 M C -2.023 174.227 176.300 -0.083 0.000 1.122 149 M CA -1.826 53.356 55.300 -0.196 0.000 1.164 149 M CB 0.691 33.062 32.600 -0.382 0.000 1.459 149 M HN 0.179 nan 8.290 nan 0.000 0.461 150 P HA -0.034 nan 4.420 nan 0.000 0.271 150 P C -0.619 176.767 177.300 0.144 0.000 1.220 150 P CA 0.122 63.251 63.100 0.048 0.000 0.768 150 P CB 0.613 32.344 31.700 0.050 0.000 0.848 151 Q N 2.544 122.418 119.800 0.123 0.000 2.226 151 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 151 Q C 0.762 176.815 176.000 0.088 0.000 0.975 151 Q CA 1.673 57.578 55.803 0.169 0.000 0.866 151 Q CB -0.005 28.787 28.738 0.090 0.000 0.915 151 Q HN 0.482 nan 8.270 nan 0.000 0.440 152 D N -2.023 118.404 120.400 0.045 0.000 2.368 152 D HA 0.106 4.746 4.640 0.001 0.000 0.218 152 D C 0.906 177.201 176.300 -0.009 0.000 1.112 152 D CA 0.558 54.543 54.000 -0.025 0.000 0.834 152 D CB 0.079 40.876 40.800 -0.005 0.000 0.953 152 D HN 0.348 nan 8.370 nan 0.000 0.505 153 G N 0.017 108.874 108.800 0.096 0.000 2.166 153 G HA2 -0.170 3.791 3.960 0.001 0.000 0.260 153 G HA3 -0.170 3.791 3.960 0.001 0.000 0.260 153 G C 1.177 176.139 174.900 0.103 0.000 0.986 153 G CA 0.489 45.685 45.100 0.159 0.000 0.683 153 G HN 1.419 nan 8.290 nan 0.000 0.527 154 G N -0.993 107.850 108.800 0.072 0.000 2.175 154 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 154 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 154 G C 1.122 176.046 174.900 0.040 0.000 0.982 154 G CA 1.208 46.340 45.100 0.053 0.000 0.641 154 G HN 0.868 nan 8.290 nan 0.000 0.527 155 K N 0.863 121.283 120.400 0.033 0.000 2.074 155 K HA -0.142 4.178 4.320 0.001 0.000 0.209 155 K C 2.838 179.448 176.600 0.017 0.000 1.048 155 K CA 1.968 58.269 56.287 0.023 0.000 0.926 155 K CB -0.274 32.234 32.500 0.013 0.000 0.713 155 K HN 0.704 nan 8.250 nan 0.000 0.444 156 S N 0.461 116.170 115.700 0.014 0.000 2.507 156 S HA -0.103 4.368 4.470 0.001 0.000 0.235 156 S C 1.912 176.518 174.600 0.011 0.000 0.988 156 S CA 1.503 59.709 58.200 0.011 0.000 0.944 156 S CB -0.538 62.668 63.200 0.010 0.000 0.762 156 S HN 0.424 nan 8.310 nan 0.000 0.526 157 T N -1.771 112.791 114.554 0.014 0.000 3.055 157 T HA 0.245 4.595 4.350 0.001 0.000 0.265 157 T C 0.647 175.353 174.700 0.009 0.000 1.111 157 T CA 0.520 62.626 62.100 0.009 0.000 1.118 157 T CB -0.234 68.639 68.868 0.009 0.000 0.909 157 T HN 0.420 nan 8.240 nan 0.000 0.501 158 S N -0.985 114.723 115.700 0.013 0.000 2.543 158 S HA 0.433 4.903 4.470 0.001 0.000 0.274 158 S C 0.200 174.808 174.600 0.013 0.000 1.149 158 S CA -0.939 57.268 58.200 0.012 0.000 0.866 158 S CB 1.457 64.667 63.200 0.017 0.000 1.111 158 S HN 0.220 nan 8.310 nan 0.000 0.457 159 R N 1.550 122.055 120.500 0.009 0.000 2.189 159 R HA 0.067 4.408 4.340 0.001 0.000 0.223 159 R C 0.737 177.043 176.300 0.011 0.000 1.092 159 R CA 0.918 57.023 56.100 0.008 0.000 0.989 159 R CB -0.185 30.117 30.300 0.004 0.000 0.876 159 R HN 0.529 nan 8.270 nan 0.000 0.457 160 N N 0.160 118.871 118.700 0.017 0.000 2.398 160 N HA -0.048 4.692 4.740 0.001 0.000 0.188 160 N C -0.002 175.528 175.510 0.032 0.000 1.122 160 N CA 0.347 53.411 53.050 0.024 0.000 0.866 160 N CB 0.651 39.157 38.487 0.031 0.000 0.970 160 N HN -0.061 nan 8.380 nan 0.000 0.462 161 S N 0.688 116.407 115.700 0.031 0.000 2.410 161 S HA 0.259 4.730 4.470 0.001 0.000 0.304 161 S C 0.938 175.554 174.600 0.026 0.000 1.095 161 S CA -0.525 57.698 58.200 0.038 0.000 1.089 161 S CB 0.704 63.930 63.200 0.043 0.000 0.968 161 S HN 0.043 nan 8.310 nan 0.000 0.480 162 K N 3.455 123.866 120.400 0.018 0.000 2.387 162 K HA 0.196 4.517 4.320 0.001 0.000 0.197 162 K C 2.212 178.841 176.600 0.047 0.000 1.127 162 K CA 0.752 57.047 56.287 0.014 0.000 0.950 162 K CB -0.238 32.255 32.500 -0.013 0.000 1.017 162 K HN 0.613 nan 8.250 nan 0.000 0.519 163 A N 1.951 124.799 122.820 0.046 0.000 1.849 163 A HA 0.002 4.322 4.320 0.001 0.000 0.217 163 A C 1.268 178.983 177.584 0.219 0.000 1.202 163 A CA 2.202 54.330 52.037 0.151 0.000 0.629 163 A CB -1.122 17.914 19.000 0.060 0.000 0.834 163 A HN 0.444 nan 8.150 nan 0.000 0.447 164 G N -2.930 105.939 108.800 0.114 0.000 2.693 164 G HA2 0.160 4.120 3.960 0.001 0.000 0.226 164 G HA3 0.160 4.120 3.960 0.001 0.000 0.226 164 G C 0.955 175.866 174.900 0.018 0.000 1.354 164 G CA 0.962 46.094 45.100 0.053 0.000 0.873 164 G HN 1.598 nan 8.290 nan 0.000 0.562 165 A N -1.596 121.112 122.820 -0.187 0.000 2.014 165 A HA 0.186 4.506 4.320 0.001 0.000 0.218 165 A C 2.047 179.478 177.584 -0.256 0.000 1.163 165 A CA 2.354 54.036 52.037 -0.591 0.000 0.652 165 A CB -0.440 17.881 19.000 -1.132 0.000 0.808 165 A HN 1.477 nan 8.150 nan 0.000 0.449 166 Y N -1.026 119.119 120.300 -0.260 0.000 2.165 166 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 166 Y C 1.366 177.135 175.900 -0.217 0.000 1.155 166 Y CA 2.042 59.972 58.100 -0.284 0.000 1.164 166 Y CB -0.139 38.091 38.460 -0.383 0.000 0.978 166 Y HN 0.389 nan 8.280 nan 0.000 0.513 167 Y N -0.261 120.136 120.300 0.162 0.000 2.524 167 Y HA 0.336 4.886 4.550 0.000 0.000 0.266 167 Y C 1.391 177.232 175.900 -0.098 0.000 1.180 167 Y CA -0.162 57.892 58.100 -0.077 0.000 1.244 167 Y CB 0.423 38.802 38.460 -0.134 0.000 1.125 167 Y HN 0.164 nan 8.280 nan 0.000 0.524 168 G N 0.473 109.438 108.800 0.275 0.000 2.225 168 G HA2 -0.117 3.844 3.960 0.001 0.000 0.264 168 G HA3 -0.117 3.844 3.960 0.001 0.000 0.264 168 G C 0.320 175.472 174.900 0.419 0.000 1.060 168 G CA 0.073 45.467 45.100 0.491 0.000 0.833 168 G HN 0.631 nan 8.290 nan 0.000 0.498 169 A N -1.044 121.958 122.820 0.302 0.000 2.246 169 A HA 0.943 5.263 4.320 0.001 0.000 0.291 169 A C 1.899 179.627 177.584 0.240 0.000 1.103 169 A CA 0.888 53.062 52.037 0.228 0.000 0.844 169 A CB 0.540 19.627 19.000 0.146 0.000 1.136 169 A HN 2.312 nan 8.150 nan 0.000 0.500 170 G N -2.158 106.751 108.800 0.183 0.000 2.136 170 G HA2 -0.241 3.719 3.960 0.001 0.000 0.242 170 G HA3 -0.241 3.719 3.960 0.001 0.000 0.242 170 G C 0.066 174.994 174.900 0.047 0.000 0.989 170 G CA 0.503 45.675 45.100 0.121 0.000 0.682 170 G HN 1.463 nan 8.290 nan 0.000 0.522 171 Y N 1.072 121.353 120.300 -0.032 0.000 2.683 171 Y HA 0.338 4.888 4.550 0.001 0.000 0.340 171 Y C 1.081 176.986 175.900 0.009 0.000 1.245 171 Y CA 0.340 58.396 58.100 -0.073 0.000 1.485 171 Y CB 0.366 38.878 38.460 0.086 0.000 1.328 171 Y HN 0.974 nan 8.280 nan 0.000 0.603 172 c N 3.775 121.837 118.600 -0.897 0.000 3.312 172 c HA 0.842 5.413 4.570 0.001 0.000 0.332 172 c C -1.405 172.197 174.090 -0.814 0.000 1.340 172 c CA -0.507 55.480 56.329 -0.569 0.000 1.265 172 c CB 1.252 43.610 42.510 -0.253 0.000 1.563 172 c HN 0.987 nan 8.230 nan 0.000 0.471 173 D N -0.355 119.818 120.400 -0.379 0.000 2.851 173 D HA 0.568 5.208 4.640 0.001 0.000 0.339 173 D C 0.289 176.483 176.300 -0.177 0.000 1.347 173 D CA -0.004 53.852 54.000 -0.240 0.000 0.888 173 D CB 0.958 41.704 40.800 -0.090 0.000 1.431 173 D HN 1.123 nan 8.370 nan 0.000 0.509 174 A N -0.887 121.815 122.820 -0.197 0.000 2.235 174 A HA -0.022 4.298 4.320 0.001 0.000 0.208 174 A C 1.278 178.733 177.584 -0.215 0.000 1.172 174 A CA 0.731 52.661 52.037 -0.178 0.000 0.786 174 A CB -0.501 18.377 19.000 -0.203 0.000 0.804 174 A HN 0.351 nan 8.150 nan 0.000 0.479 175 Q N -1.831 117.767 119.800 -0.336 0.000 2.424 175 Q HA 0.055 4.395 4.340 0.001 0.000 0.204 175 Q C 0.677 176.370 176.000 -0.512 0.000 0.933 175 Q CA 0.548 56.030 55.803 -0.535 0.000 0.929 175 Q CB -0.652 27.431 28.738 -1.091 0.000 1.037 175 Q HN 0.645 nan 8.270 nan 0.000 0.511 176 c N 1.849 120.259 118.600 -0.316 0.000 4.235 176 c HA -0.195 4.375 4.570 0.001 0.000 0.301 176 c C -0.035 173.957 174.090 -0.163 0.000 1.409 176 c CA -0.412 55.815 56.329 -0.171 0.000 2.024 176 c CB -3.120 39.327 42.510 -0.106 0.000 1.286 176 c HN 0.302 nan 8.230 nan 0.000 0.746 177 Y N -0.842 119.461 120.300 0.005 0.000 2.397 177 Y HA 0.369 4.920 4.550 0.001 0.000 0.335 177 Y C 0.823 176.608 175.900 -0.192 0.000 1.213 177 Y CA -0.100 57.939 58.100 -0.102 0.000 1.391 177 Y CB 0.359 38.804 38.460 -0.024 0.000 1.293 177 Y HN 0.156 nan 8.280 nan 0.000 0.557 178 V N 3.665 123.496 119.914 -0.139 0.000 2.405 178 V HA 0.204 4.324 4.120 0.001 0.000 0.264 178 V C 0.213 176.129 176.094 -0.297 0.000 1.048 178 V CA -0.371 61.815 62.300 -0.189 0.000 0.966 178 V CB -0.065 31.641 31.823 -0.196 0.000 1.015 178 V HN 0.901 nan 8.190 nan 0.000 0.477 179 T N 3.818 118.288 114.554 -0.141 0.000 2.918 179 T HA 0.480 4.830 4.350 0.001 0.000 0.286 179 T C -1.593 173.073 174.700 -0.058 0.000 1.026 179 T CA -2.166 59.890 62.100 -0.073 0.000 1.031 179 T CB 2.207 71.148 68.868 0.121 0.000 1.046 179 T HN 0.389 nan 8.240 nan 0.000 0.479 180 P HA 0.046 nan 4.420 nan 0.000 0.222 180 P C -0.277 176.708 177.300 -0.525 0.000 1.147 180 P CA 0.709 63.670 63.100 -0.232 0.000 0.790 180 P CB -0.040 31.577 31.700 -0.138 0.000 0.780 181 F N -0.426 119.548 119.950 0.040 0.000 2.532 181 F HA 0.552 5.080 4.527 0.001 0.000 0.321 181 F C 0.385 176.214 175.800 0.049 0.000 1.089 181 F CA -1.177 56.849 58.000 0.042 0.000 0.926 181 F CB 2.203 41.236 39.000 0.055 0.000 1.168 181 F HN -0.316 nan 8.300 nan 0.000 0.459 182 I N 3.321 123.996 120.570 0.174 0.000 2.534 182 I HA 0.333 4.504 4.170 0.001 0.000 0.288 182 I C -0.522 175.661 176.117 0.110 0.000 1.077 182 I CA -0.365 61.002 61.300 0.110 0.000 1.051 182 I CB 1.130 39.147 38.000 0.028 0.000 1.234 182 I HN 0.709 nan 8.210 nan 0.000 0.425 183 N N 5.084 123.845 118.700 0.102 0.000 2.714 183 N HA -0.191 4.549 4.740 0.001 0.000 0.250 183 N C 0.835 176.410 175.510 0.107 0.000 1.117 183 N CA 1.485 54.586 53.050 0.086 0.000 0.719 183 N CB -1.032 37.484 38.487 0.049 0.000 1.081 183 N HN 1.220 nan 8.380 nan 0.000 0.557 184 G N -2.192 106.696 108.800 0.147 0.000 2.155 184 G HA2 -0.268 3.692 3.960 0.001 0.000 0.257 184 G HA3 -0.268 3.692 3.960 0.001 0.000 0.257 184 G C 0.121 175.125 174.900 0.173 0.000 0.983 184 G CA 1.049 46.225 45.100 0.126 0.000 0.676 184 G HN 1.307 nan 8.290 nan 0.000 0.528 185 V N -2.581 117.469 119.914 0.228 0.000 2.914 185 V HA 0.960 5.080 4.120 0.001 0.000 0.314 185 V C 0.823 177.058 176.094 0.236 0.000 1.084 185 V CA -0.493 61.943 62.300 0.227 0.000 0.963 185 V CB 1.597 33.481 31.823 0.101 0.000 1.025 185 V HN 1.409 nan 8.190 nan 0.000 0.432 186 G N 0.883 109.753 108.800 0.117 0.000 2.305 186 G HA2 0.065 4.025 3.960 0.001 0.000 0.243 186 G HA3 0.065 4.025 3.960 0.001 0.000 0.243 186 G C 0.198 174.977 174.900 -0.201 0.000 1.288 186 G CA 0.016 44.951 45.100 -0.275 0.000 0.901 186 G HN 1.079 nan 8.290 nan 0.000 0.516 187 N N 2.808 121.345 118.700 -0.272 0.000 3.254 187 N HA 0.013 4.753 4.740 0.001 0.000 0.308 187 N C 1.577 176.998 175.510 -0.149 0.000 1.281 187 N CA -0.907 52.045 53.050 -0.162 0.000 1.212 187 N CB -0.035 38.360 38.487 -0.154 0.000 1.478 187 N HN 0.345 nan 8.380 nan 0.000 0.548 188 I N 1.111 121.607 120.570 -0.124 0.000 2.194 188 I HA -0.303 3.868 4.170 0.001 0.000 0.246 188 I C 1.735 177.803 176.117 -0.081 0.000 1.093 188 I CA 1.624 62.865 61.300 -0.098 0.000 1.355 188 I CB -0.701 37.256 38.000 -0.072 0.000 1.046 188 I HN 0.430 nan 8.210 nan 0.000 0.413 189 K N 0.530 120.885 120.400 -0.075 0.000 2.459 189 K HA 0.179 4.500 4.320 0.001 0.000 0.193 189 K C 1.103 177.661 176.600 -0.071 0.000 1.030 189 K CA 0.622 56.869 56.287 -0.066 0.000 1.026 189 K CB -0.101 32.362 32.500 -0.062 0.000 0.809 189 K HN 0.446 nan 8.250 nan 0.000 0.504 190 G N 2.672 111.421 108.800 -0.085 0.000 2.298 190 G HA2 -0.294 3.666 3.960 0.001 0.000 0.287 190 G HA3 -0.294 3.666 3.960 0.001 0.000 0.287 190 G C -0.540 174.314 174.900 -0.077 0.000 1.075 190 G CA -0.010 45.038 45.100 -0.087 0.000 0.960 190 G HN 0.346 nan 8.290 nan 0.000 0.502 191 Q N -0.449 119.305 119.800 -0.077 0.000 2.306 191 Q HA 0.533 4.873 4.340 0.001 0.000 0.241 191 Q C 1.105 177.070 176.000 -0.060 0.000 0.948 191 Q CA -0.048 55.713 55.803 -0.069 0.000 0.886 191 Q CB 1.102 29.786 28.738 -0.090 0.000 1.227 191 Q HN 0.508 nan 8.270 nan 0.000 0.457 192 G N 0.146 108.921 108.800 -0.043 0.000 2.503 192 G HA2 0.347 4.307 3.960 0.001 0.000 0.257 192 G HA3 0.347 4.307 3.960 0.001 0.000 0.257 192 G C -0.622 174.267 174.900 -0.019 0.000 1.214 192 G CA -0.502 44.579 45.100 -0.033 0.000 0.839 192 G HN 0.391 nan 8.290 nan 0.000 0.559 193 V N 1.215 121.128 119.914 -0.001 0.000 2.277 193 V HA 0.225 4.345 4.120 0.001 0.000 0.269 193 V C -0.026 176.059 176.094 -0.015 0.000 1.036 193 V CA -0.770 61.533 62.300 0.006 0.000 0.821 193 V CB -0.114 31.736 31.823 0.046 0.000 1.052 193 V HN 0.806 nan 8.190 nan 0.000 0.462 194 c N 3.863 122.465 118.600 0.004 0.000 2.397 194 c HA 0.952 5.522 4.570 0.001 0.000 0.343 194 c C 0.421 174.498 174.090 -0.022 0.000 1.188 194 c CA -0.938 55.382 56.329 -0.015 0.000 1.992 194 c CB 0.530 43.059 42.510 0.031 0.000 2.358 194 c HN 1.068 nan 8.230 nan 0.000 0.518 195 c N 0.856 119.416 118.600 -0.067 0.000 3.253 195 c HA 0.460 5.030 4.570 0.001 0.000 0.342 195 c C -0.857 173.191 174.090 -0.071 0.000 1.306 195 c CA -0.904 55.386 56.329 -0.066 0.000 1.207 195 c CB 0.148 42.600 42.510 -0.095 0.000 1.479 195 c HN 0.909 nan 8.230 nan 0.000 0.469 196 N N 1.404 120.071 118.700 -0.054 0.000 2.329 196 N HA 0.240 4.980 4.740 0.001 0.000 0.237 196 N C -0.408 175.087 175.510 -0.026 0.000 1.258 196 N CA 1.001 54.033 53.050 -0.031 0.000 0.866 196 N CB 0.480 38.945 38.487 -0.035 0.000 1.102 196 N HN 0.844 nan 8.380 nan 0.000 0.440 197 E N 1.206 121.426 120.200 0.033 0.000 2.321 197 E HA 0.254 4.604 4.350 0.001 0.000 0.281 197 E C -1.861 174.827 176.600 0.147 0.000 0.910 197 E CA -0.630 55.805 56.400 0.058 0.000 0.770 197 E CB 1.249 30.935 29.700 -0.024 0.000 1.225 197 E HN 0.281 nan 8.360 nan 0.000 0.417 198 L N 4.463 125.764 121.223 0.130 0.000 2.318 198 L HA 0.461 4.801 4.340 0.001 0.000 0.277 198 L C -1.468 175.535 176.870 0.221 0.000 1.008 198 L CA -0.375 54.551 54.840 0.144 0.000 0.846 198 L CB 1.294 43.352 42.059 -0.003 0.000 1.220 198 L HN 0.391 nan 8.230 nan 0.000 0.423 199 D N 6.425 127.000 120.400 0.291 0.000 2.441 199 D HA 0.231 4.871 4.640 0.001 0.000 0.221 199 D C 1.400 177.894 176.300 0.324 0.000 1.156 199 D CA 0.133 54.326 54.000 0.322 0.000 0.896 199 D CB 1.342 42.339 40.800 0.328 0.000 1.028 199 D HN 0.575 nan 8.370 nan 0.000 0.509 200 I N 0.388 121.158 120.570 0.333 0.000 2.406 200 I HA -0.028 4.143 4.170 0.001 0.000 0.249 200 I C 0.793 177.265 176.117 0.590 0.000 1.122 200 I CA 0.702 62.237 61.300 0.392 0.000 1.431 200 I CB 0.431 38.611 38.000 0.299 0.000 1.087 200 I HN 0.323 nan 8.210 nan 0.000 0.424 201 W N 2.447 123.954 121.300 0.345 0.000 2.934 201 W HA 0.354 5.015 4.660 0.000 0.000 0.333 201 W C -1.434 175.333 176.519 0.413 0.000 1.035 201 W CA -0.478 57.121 57.345 0.424 0.000 1.256 201 W CB 1.488 31.279 29.460 0.552 0.000 1.306 201 W HN -0.084 nan 8.180 nan 0.000 0.430 202 E N 4.169 124.472 120.200 0.171 0.000 2.220 202 E HA 0.647 4.998 4.350 0.001 0.000 0.256 202 E C -0.588 175.916 176.600 -0.161 0.000 0.881 202 E CA -0.278 56.223 56.400 0.170 0.000 0.766 202 E CB 1.929 31.889 29.700 0.434 0.000 1.187 202 E HN 0.414 nan 8.360 nan 0.000 0.419 203 A N 3.353 126.027 122.820 -0.243 0.000 2.599 203 A HA 0.698 5.018 4.320 0.001 0.000 0.290 203 A C -1.234 176.293 177.584 -0.095 0.000 1.101 203 A CA -0.882 50.959 52.037 -0.326 0.000 0.674 203 A CB 1.567 20.114 19.000 -0.755 0.000 1.277 203 A HN 0.663 nan 8.150 nan 0.000 0.419 204 N N -1.689 116.992 118.700 -0.032 0.000 3.387 204 N HA 0.425 5.165 4.740 0.001 0.000 0.322 204 N C 0.460 176.066 175.510 0.160 0.000 1.588 204 N CA 0.104 53.180 53.050 0.042 0.000 0.778 204 N CB 0.455 38.914 38.487 -0.047 0.000 1.883 204 N HN 0.668 nan 8.380 nan 0.000 0.628 205 S N -1.834 113.920 115.700 0.091 0.000 2.561 205 S HA 0.102 4.573 4.470 0.001 0.000 0.225 205 S C 1.021 175.568 174.600 -0.088 0.000 0.977 205 S CA 0.113 58.340 58.200 0.045 0.000 0.926 205 S CB -0.241 62.947 63.200 -0.020 0.000 0.769 205 S HN 0.416 nan 8.310 nan 0.000 0.533 206 R N 1.545 122.032 120.500 -0.022 0.000 2.175 206 R HA 0.548 4.888 4.340 0.001 0.000 0.202 206 R C 0.707 177.037 176.300 0.051 0.000 1.018 206 R CA 0.814 56.868 56.100 -0.078 0.000 1.029 206 R CB -0.732 29.527 30.300 -0.068 0.000 0.959 206 R HN 0.505 nan 8.270 nan 0.000 0.480 207 A N 0.185 123.105 122.820 0.167 0.000 2.594 207 A HA 0.675 4.996 4.320 0.001 0.000 0.295 207 A C -1.000 176.575 177.584 -0.015 0.000 1.071 207 A CA -0.511 51.624 52.037 0.164 0.000 0.685 207 A CB 1.542 20.558 19.000 0.025 0.000 1.285 207 A HN 0.101 nan 8.150 nan 0.000 0.405 208 T N -0.491 113.941 114.554 -0.204 0.000 2.907 208 T HA 0.738 5.088 4.350 0.001 0.000 0.292 208 T C -0.844 173.833 174.700 -0.039 0.000 1.043 208 T CA -0.440 61.408 62.100 -0.419 0.000 1.003 208 T CB 1.522 69.904 68.868 -0.809 0.000 1.084 208 T HN 0.924 nan 8.240 nan 0.000 0.483 209 H N -0.104 118.896 119.070 -0.116 0.000 2.851 209 H HA 0.723 5.280 4.556 0.001 0.000 0.372 209 H C -1.574 173.872 175.328 0.196 0.000 1.158 209 H CA -0.876 55.245 56.048 0.123 0.000 1.159 209 H CB 1.153 31.060 29.762 0.241 0.000 1.757 209 H HN 0.662 nan 8.280 nan 0.000 0.546 210 I N 3.117 123.608 120.570 -0.132 0.000 2.509 210 I HA 0.692 4.862 4.170 0.001 0.000 0.293 210 I C -0.954 175.056 176.117 -0.178 0.000 1.020 210 I CA -0.792 60.514 61.300 0.008 0.000 1.088 210 I CB 1.963 40.012 38.000 0.083 0.000 1.267 210 I HN 0.738 nan 8.210 nan 0.000 0.430 211 A N 7.250 130.086 122.820 0.026 0.000 2.500 211 A HA 0.680 5.001 4.320 0.001 0.000 0.288 211 A C -2.990 174.658 177.584 0.107 0.000 1.045 211 A CA -1.203 50.828 52.037 -0.010 0.000 0.830 211 A CB 1.208 20.212 19.000 0.007 0.000 1.337 211 A HN 0.301 nan 8.150 nan 0.000 0.400 212 P HA 0.341 nan 4.420 nan 0.000 0.280 212 P C -0.947 176.420 177.300 0.112 0.000 1.244 212 P CA 0.341 63.544 63.100 0.173 0.000 0.784 212 P CB 0.369 32.224 31.700 0.258 0.000 0.913 213 H N 3.624 122.786 119.070 0.152 0.000 2.791 213 H HA 0.256 4.812 4.556 0.001 0.000 0.272 213 H C -2.278 173.084 175.328 0.057 0.000 1.188 213 H CA -1.833 54.287 56.048 0.121 0.000 1.436 213 H CB 1.346 31.140 29.762 0.054 0.000 1.467 213 H HN 0.325 nan 8.280 nan 0.000 0.500 214 P HA 0.143 nan 4.420 nan 0.000 0.274 214 P C -0.144 177.147 177.300 -0.015 0.000 1.231 214 P CA -0.236 62.862 63.100 -0.005 0.000 0.790 214 P CB 1.246 32.860 31.700 -0.143 0.000 0.951 215 c N 0.687 119.258 118.600 -0.047 0.000 2.898 215 c HA 0.324 4.895 4.570 0.001 0.000 0.304 215 c C 2.007 176.039 174.090 -0.096 0.000 1.237 215 c CA -0.062 56.226 56.329 -0.068 0.000 1.529 215 c CB 1.528 43.998 42.510 -0.067 0.000 2.021 215 c HN 0.672 nan 8.230 nan 0.000 0.474 216 S N 0.400 116.027 115.700 -0.122 0.000 2.470 216 S HA 0.024 4.494 4.470 0.001 0.000 0.225 216 S C 0.408 174.916 174.600 -0.153 0.000 1.006 216 S CA 0.744 58.866 58.200 -0.130 0.000 0.934 216 S CB -0.100 63.020 63.200 -0.134 0.000 0.778 216 S HN 0.710 nan 8.310 nan 0.000 0.517 217 K N 3.140 123.417 120.400 -0.206 0.000 2.183 217 K HA 0.503 4.823 4.320 0.001 0.000 0.274 217 K C -3.006 173.538 176.600 -0.094 0.000 1.009 217 K CA -2.626 53.534 56.287 -0.212 0.000 0.888 217 K CB 0.696 32.924 32.500 -0.453 0.000 1.078 217 K HN 0.170 nan 8.250 nan 0.000 0.459 218 P HA 0.219 nan 4.420 nan 0.000 0.279 218 P C 0.482 177.789 177.300 0.011 0.000 1.239 218 P CA 0.167 63.256 63.100 -0.019 0.000 0.789 218 P CB 0.823 32.516 31.700 -0.013 0.000 0.933 219 G N 2.075 110.874 108.800 -0.002 0.000 2.598 219 G HA2 -0.249 3.711 3.960 0.001 0.000 0.244 219 G HA3 -0.249 3.711 3.960 0.001 0.000 0.244 219 G C -0.952 173.958 174.900 0.018 0.000 1.302 219 G CA -0.351 44.752 45.100 0.003 0.000 0.903 219 G HN 0.731 nan 8.290 nan 0.000 0.575 220 L N 0.440 121.674 121.223 0.018 0.000 2.281 220 L HA 0.697 5.038 4.340 0.001 0.000 0.285 220 L C -0.419 176.495 176.870 0.073 0.000 1.074 220 L CA -0.959 53.891 54.840 0.016 0.000 0.817 220 L CB 0.519 42.569 42.059 -0.016 0.000 1.168 220 L HN 0.695 nan 8.230 nan 0.000 0.434 221 Y N 4.048 124.320 120.300 -0.047 0.000 2.350 221 Y HA 0.582 5.132 4.550 0.001 0.000 0.338 221 Y C 0.301 176.179 175.900 -0.036 0.000 0.961 221 Y CA -0.820 57.258 58.100 -0.037 0.000 1.100 221 Y CB 1.857 40.293 38.460 -0.040 0.000 1.179 221 Y HN 0.581 nan 8.280 nan 0.000 0.454 222 G N 5.061 113.577 108.800 -0.473 0.000 2.356 222 G HA2 0.407 4.368 3.960 0.001 0.000 0.300 222 G HA3 0.407 4.368 3.960 0.001 0.000 0.300 222 G C -0.338 174.385 174.900 -0.295 0.000 1.107 222 G CA -0.392 44.542 45.100 -0.277 0.000 0.960 222 G HN 0.983 nan 8.290 nan 0.000 0.418 223 c N 2.259 120.849 118.600 -0.016 0.000 2.443 223 c HA 0.956 5.526 4.570 0.001 0.000 0.369 223 c C 0.650 174.751 174.090 0.019 0.000 1.241 223 c CA -0.636 55.757 56.329 0.106 0.000 2.413 223 c CB 0.840 43.441 42.510 0.152 0.000 2.451 223 c HN 0.811 nan 8.230 nan 0.000 0.595 224 T N 0.039 114.615 114.554 0.036 0.000 2.906 224 T HA 0.773 5.123 4.350 0.001 0.000 0.295 224 T C 0.665 175.375 174.700 0.016 0.000 1.061 224 T CA 0.379 62.483 62.100 0.007 0.000 1.000 224 T CB 0.963 69.828 68.868 -0.005 0.000 1.103 224 T HN 2.519 nan 8.240 nan 0.000 0.486 225 G N 2.152 110.953 108.800 0.002 0.000 2.622 225 G HA2 -0.320 3.640 3.960 0.001 0.000 0.307 225 G HA3 -0.320 3.640 3.960 0.001 0.000 0.307 225 G C 0.385 175.288 174.900 0.004 0.000 1.226 225 G CA 0.731 45.832 45.100 0.002 0.000 0.997 225 G HN 0.769 nan 8.290 nan 0.000 0.551 226 D N 1.110 121.513 120.400 0.005 0.000 2.348 226 D HA 0.083 4.723 4.640 0.001 0.000 0.216 226 D C 2.220 178.521 176.300 0.002 0.000 0.970 226 D CA 1.066 55.068 54.000 0.002 0.000 0.889 226 D CB -0.147 40.653 40.800 -0.001 0.000 0.912 226 D HN 0.688 nan 8.370 nan 0.000 0.524 227 E N -0.226 119.983 120.200 0.014 0.000 2.153 227 E HA -0.134 4.216 4.350 0.001 0.000 0.194 227 E C 1.581 178.188 176.600 0.012 0.000 0.988 227 E CA 0.796 57.208 56.400 0.020 0.000 0.811 227 E CB 0.070 29.817 29.700 0.077 0.000 0.746 227 E HN 0.304 nan 8.360 nan 0.000 0.466 228 c N 0.362 118.969 118.600 0.011 0.000 2.539 228 c HA 0.166 4.737 4.570 0.001 0.000 0.268 228 c C 1.459 175.536 174.090 -0.022 0.000 1.395 228 c CA -0.285 56.040 56.329 -0.007 0.000 1.757 228 c CB -1.128 41.375 42.510 -0.012 0.000 1.851 228 c HN 0.318 nan 8.230 nan 0.000 0.545 229 G N -0.066 108.726 108.800 -0.013 0.000 2.525 229 G HA2 0.349 4.309 3.960 0.001 0.000 0.287 229 G HA3 0.349 4.309 3.960 0.001 0.000 0.287 229 G C 0.877 175.768 174.900 -0.015 0.000 1.350 229 G CA -0.083 45.010 45.100 -0.012 0.000 1.039 229 G HN 0.218 nan 8.290 nan 0.000 0.513 230 S N -0.860 114.834 115.700 -0.009 0.000 2.465 230 S HA -0.073 4.397 4.470 0.001 0.000 0.241 230 S C 2.038 176.634 174.600 -0.007 0.000 1.000 230 S CA 1.316 59.513 58.200 -0.006 0.000 0.964 230 S CB -0.062 63.137 63.200 -0.001 0.000 0.763 230 S HN 0.386 nan 8.310 nan 0.000 0.512 231 S N 0.287 115.982 115.700 -0.009 0.000 2.568 231 S HA 0.352 4.823 4.470 0.001 0.000 0.232 231 S C 0.952 175.540 174.600 -0.019 0.000 0.975 231 S CA -0.259 57.934 58.200 -0.012 0.000 0.949 231 S CB 0.734 63.928 63.200 -0.009 0.000 0.829 231 S HN 0.540 nan 8.310 nan 0.000 0.479 232 G N 1.981 110.768 108.800 -0.022 0.000 2.666 232 G HA2 0.352 4.312 3.960 0.001 0.000 0.207 232 G HA3 0.352 4.312 3.960 0.001 0.000 0.207 232 G C 0.906 175.777 174.900 -0.049 0.000 1.481 232 G CA -0.372 44.710 45.100 -0.031 0.000 1.071 232 G HN 0.404 nan 8.290 nan 0.000 0.572 233 I N -2.602 117.928 120.570 -0.068 0.000 3.419 233 I HA 0.341 4.511 4.170 0.001 0.000 0.286 233 I C 0.061 176.127 176.117 -0.086 0.000 1.268 233 I CA -0.136 61.098 61.300 -0.110 0.000 1.414 233 I CB -0.282 37.600 38.000 -0.197 0.000 1.074 233 I HN -0.018 nan 8.210 nan 0.000 0.457 234 c N 1.182 119.749 118.600 -0.054 0.000 2.634 234 c HA 0.388 4.958 4.570 0.001 0.000 0.313 234 c C -0.226 173.866 174.090 0.003 0.000 1.198 234 c CA -0.583 55.727 56.329 -0.031 0.000 1.605 234 c CB 1.526 44.013 42.510 -0.040 0.000 2.196 234 c HN 0.344 nan 8.230 nan 0.000 0.486 235 D N 1.640 122.069 120.400 0.049 0.000 2.402 235 D HA 0.139 4.779 4.640 0.001 0.000 0.235 235 D C 1.098 177.507 176.300 0.180 0.000 1.226 235 D CA 0.311 54.368 54.000 0.095 0.000 0.918 235 D CB 0.495 41.368 40.800 0.122 0.000 1.043 235 D HN 0.435 nan 8.370 nan 0.000 0.506 236 K N 2.254 122.712 120.400 0.096 0.000 2.032 236 K HA -0.167 4.154 4.320 0.001 0.000 0.209 236 K C 1.774 178.477 176.600 0.172 0.000 1.048 236 K CA 1.427 57.764 56.287 0.084 0.000 0.927 236 K CB -0.010 32.489 32.500 -0.002 0.000 0.712 236 K HN 0.438 nan 8.250 nan 0.000 0.441 237 A N 1.056 123.925 122.820 0.082 0.000 1.929 237 A HA 0.134 4.455 4.320 0.001 0.000 0.216 237 A C 1.089 178.607 177.584 -0.110 0.000 1.176 237 A CA 1.266 53.310 52.037 0.011 0.000 0.628 237 A CB -0.695 18.293 19.000 -0.021 0.000 0.816 237 A HN 0.458 nan 8.150 nan 0.000 0.444 238 G N -2.248 106.399 108.800 -0.254 0.000 2.829 238 G HA2 -0.103 3.857 3.960 0.001 0.000 0.628 238 G HA3 -0.103 3.857 3.960 0.001 0.000 0.628 238 G C -0.049 174.675 174.900 -0.293 0.000 1.412 238 G CA -0.245 44.503 45.100 -0.586 0.000 0.864 238 G HN 1.553 nan 8.290 nan 0.000 0.544 239 c N 2.305 120.676 118.600 -0.382 0.000 2.225 239 c HA 0.792 5.362 4.570 0.001 0.000 0.323 239 c C 1.195 175.172 174.090 -0.189 0.000 1.164 239 c CA 0.673 56.744 56.329 -0.429 0.000 1.565 239 c CB -0.927 40.987 42.510 -0.993 0.000 2.124 239 c HN 1.688 nan 8.230 nan 0.000 0.461 240 G N 4.864 113.625 108.800 -0.065 0.000 2.451 240 G HA2 0.547 4.507 3.960 0.001 0.000 0.303 240 G HA3 0.547 4.507 3.960 0.001 0.000 0.303 240 G C -1.269 173.711 174.900 0.134 0.000 1.166 240 G CA -0.291 44.776 45.100 -0.055 0.000 0.884 240 G HN 0.854 nan 8.290 nan 0.000 0.514 241 W N 2.616 123.789 121.300 -0.212 0.000 2.756 241 W HA 0.483 5.143 4.660 0.000 0.000 0.333 241 W C -1.580 174.864 176.519 -0.124 0.000 1.025 241 W CA -0.971 56.286 57.345 -0.147 0.000 1.246 241 W CB 1.862 31.172 29.460 -0.251 0.000 1.358 241 W HN 0.489 nan 8.180 nan 0.000 0.444 242 N N 3.578 122.181 118.700 -0.161 0.000 2.500 242 N HA 0.126 4.867 4.740 0.001 0.000 0.291 242 N C 0.386 175.765 175.510 -0.218 0.000 1.092 242 N CA -0.166 52.892 53.050 0.013 0.000 0.890 242 N CB 0.627 39.223 38.487 0.181 0.000 1.466 242 N HN 0.499 nan 8.380 nan 0.000 0.507 243 H N 1.866 120.864 119.070 -0.120 0.000 2.394 243 H HA -0.109 4.447 4.556 0.001 0.000 0.297 243 H C 1.111 176.390 175.328 -0.081 0.000 1.113 243 H CA 2.288 58.256 56.048 -0.134 0.000 1.277 243 H CB 0.377 30.164 29.762 0.042 0.000 1.370 243 H HN 0.573 nan 8.280 nan 0.000 0.506 244 N N 0.523 119.293 118.700 0.117 0.000 2.166 244 N HA -0.108 4.633 4.740 0.001 0.000 0.186 244 N C 1.698 177.206 175.510 -0.003 0.000 1.019 244 N CA 0.945 54.041 53.050 0.077 0.000 0.856 244 N CB -0.200 38.342 38.487 0.091 0.000 0.993 244 N HN 0.420 nan 8.380 nan 0.000 0.426 245 R N 0.763 121.232 120.500 -0.051 0.000 2.189 245 R HA 0.007 4.347 4.340 0.001 0.000 0.223 245 R C 1.306 177.518 176.300 -0.145 0.000 1.092 245 R CA 0.761 56.813 56.100 -0.081 0.000 0.989 245 R CB -0.257 29.999 30.300 -0.073 0.000 0.876 245 R HN 0.387 nan 8.270 nan 0.000 0.457 246 I N -2.599 117.835 120.570 -0.227 0.000 3.889 246 I HA 0.306 4.476 4.170 0.001 0.000 0.332 246 I C -0.283 175.757 176.117 -0.128 0.000 1.493 246 I CA -0.553 60.604 61.300 -0.238 0.000 1.158 246 I CB 0.164 37.891 38.000 -0.455 0.000 1.117 246 I HN -0.075 nan 8.210 nan 0.000 0.411 247 N N 1.047 119.709 118.700 -0.063 0.000 2.780 247 N HA -0.151 4.590 4.740 0.001 0.000 0.247 247 N C -1.069 174.462 175.510 0.035 0.000 1.076 247 N CA 0.787 53.833 53.050 -0.007 0.000 0.688 247 N CB -1.024 37.455 38.487 -0.014 0.000 0.957 247 N HN 0.316 nan 8.380 nan 0.000 0.551 248 V N 1.287 121.250 119.914 0.082 0.000 2.383 248 V HA 0.228 4.348 4.120 0.001 0.000 0.261 248 V C 1.417 177.636 176.094 0.208 0.000 0.987 248 V CA 0.070 62.466 62.300 0.159 0.000 0.853 248 V CB 0.687 32.656 31.823 0.243 0.000 1.095 248 V HN 0.519 nan 8.190 nan 0.000 0.461 249 T N -2.336 112.313 114.554 0.158 0.000 3.148 249 T HA -0.052 4.299 4.350 0.001 0.000 0.253 249 T C 0.899 175.743 174.700 0.240 0.000 1.134 249 T CA 0.917 63.127 62.100 0.182 0.000 1.051 249 T CB -0.171 68.770 68.868 0.122 0.000 0.959 249 T HN 0.638 nan 8.240 nan 0.000 0.525 250 D N -0.467 120.050 120.400 0.194 0.000 2.424 250 D HA 0.103 4.744 4.640 0.001 0.000 0.220 250 D C 1.056 177.504 176.300 0.247 0.000 1.150 250 D CA -0.772 53.307 54.000 0.132 0.000 0.831 250 D CB -0.615 40.148 40.800 -0.062 0.000 0.981 250 D HN 0.355 nan 8.370 nan 0.000 0.500 251 F N 0.916 120.948 119.950 0.137 0.000 2.149 251 F HA 0.134 4.661 4.527 0.001 0.000 0.294 251 F C -0.052 175.776 175.800 0.047 0.000 1.095 251 F CA 0.483 58.477 58.000 -0.010 0.000 1.276 251 F CB 0.173 38.987 39.000 -0.311 0.000 1.023 251 F HN -0.038 nan 8.300 nan 0.000 0.480 252 Y N 0.281 120.589 120.300 0.015 0.000 2.421 252 Y HA 0.581 5.131 4.550 0.001 0.000 0.339 252 Y C -0.306 175.294 175.900 -0.500 0.000 0.996 252 Y CA -0.351 57.595 58.100 -0.256 0.000 1.046 252 Y CB 1.425 39.816 38.460 -0.114 0.000 1.226 252 Y HN 0.226 nan 8.280 nan 0.000 0.445 253 G N 4.253 112.230 108.800 -1.371 0.000 2.315 253 G HA2 0.197 4.158 3.960 0.001 0.000 0.294 253 G HA3 0.197 4.158 3.960 0.001 0.000 0.294 253 G C -1.846 172.411 174.900 -1.071 0.000 1.300 253 G CA -1.430 42.706 45.100 -1.606 0.000 0.843 253 G HN 0.637 nan 8.290 nan 0.000 0.527 254 R N 0.440 120.521 120.500 -0.699 0.000 2.288 254 R HA 0.504 4.844 4.340 0.001 0.000 0.330 254 R C 0.666 176.956 176.300 -0.017 0.000 1.069 254 R CA 1.098 57.044 56.100 -0.256 0.000 0.941 254 R CB 0.247 30.454 30.300 -0.155 0.000 0.998 254 R HN 1.875 nan 8.270 nan 0.000 0.452 255 G N 2.054 110.856 108.800 0.003 0.000 2.555 255 G HA2 -0.186 3.774 3.960 0.001 0.000 0.686 255 G HA3 -0.186 3.774 3.960 0.001 0.000 0.686 255 G C 0.059 175.006 174.900 0.079 0.000 1.275 255 G CA -0.941 44.197 45.100 0.064 0.000 0.871 255 G HN 0.426 nan 8.290 nan 0.000 0.603 256 K N 0.029 120.440 120.400 0.019 0.000 2.442 256 K HA -0.082 4.238 4.320 0.001 0.000 0.198 256 K C 2.304 178.873 176.600 -0.052 0.000 1.042 256 K CA 1.741 58.019 56.287 -0.016 0.000 0.958 256 K CB -0.137 32.348 32.500 -0.025 0.000 0.766 256 K HN 0.814 nan 8.250 nan 0.000 0.474 257 Q N -0.480 119.265 119.800 -0.092 0.000 2.488 257 Q HA -0.017 4.323 4.340 0.001 0.000 0.211 257 Q C -0.131 175.637 176.000 -0.387 0.000 0.967 257 Q CA 0.705 56.358 55.803 -0.249 0.000 0.926 257 Q CB -0.307 28.212 28.738 -0.365 0.000 0.992 257 Q HN 0.225 nan 8.270 nan 0.000 0.506 258 Y N 0.564 120.781 120.300 -0.138 0.000 2.420 258 Y HA 0.286 4.836 4.550 0.001 0.000 0.334 258 Y C 1.054 176.803 175.900 -0.252 0.000 1.094 258 Y CA -1.087 56.899 58.100 -0.191 0.000 1.126 258 Y CB 1.319 39.633 38.460 -0.244 0.000 1.217 258 Y HN -0.251 nan 8.280 nan 0.000 0.462 259 K N 0.690 120.984 120.400 -0.176 0.000 2.097 259 K HA 0.001 4.321 4.320 0.001 0.000 0.206 259 K C -0.374 175.971 176.600 -0.424 0.000 1.049 259 K CA 1.031 57.119 56.287 -0.332 0.000 0.933 259 K CB 0.072 32.288 32.500 -0.473 0.000 0.717 259 K HN 0.274 nan 8.250 nan 0.000 0.442 260 V N 2.291 121.869 119.914 -0.560 0.000 2.350 260 V HA 0.061 4.182 4.120 0.001 0.000 0.285 260 V C -0.850 174.969 176.094 -0.458 0.000 1.014 260 V CA -1.044 60.916 62.300 -0.566 0.000 0.831 260 V CB 1.331 32.652 31.823 -0.836 0.000 1.000 260 V HN 0.090 nan 8.190 nan 0.000 0.433 261 D N 3.542 123.763 120.400 -0.297 0.000 2.352 261 D HA 0.081 4.722 4.640 0.001 0.000 0.245 261 D C 1.368 177.563 176.300 -0.175 0.000 1.224 261 D CA 0.212 54.086 54.000 -0.210 0.000 0.879 261 D CB 1.566 42.319 40.800 -0.079 0.000 1.057 261 D HN 0.603 nan 8.370 nan 0.000 0.491 262 S N 1.387 116.901 115.700 -0.309 0.000 2.603 262 S HA -0.130 4.340 4.470 0.001 0.000 0.229 262 S C 1.591 176.217 174.600 0.044 0.000 0.972 262 S CA 0.856 59.013 58.200 -0.072 0.000 0.935 262 S CB -0.428 62.538 63.200 -0.389 0.000 0.769 262 S HN 0.514 nan 8.310 nan 0.000 0.536 263 T N -0.684 113.863 114.554 -0.012 0.000 3.088 263 T HA 0.248 4.598 4.350 0.001 0.000 0.259 263 T C 0.684 175.412 174.700 0.047 0.000 1.122 263 T CA -0.340 61.768 62.100 0.012 0.000 1.095 263 T CB -0.162 68.699 68.868 -0.012 0.000 0.930 263 T HN 0.428 nan 8.240 nan 0.000 0.508 264 R N 0.600 121.154 120.500 0.089 0.000 2.854 264 R HA 0.545 4.886 4.340 0.001 0.000 0.271 264 R C -0.515 175.888 176.300 0.170 0.000 0.996 264 R CA -1.069 55.089 56.100 0.096 0.000 0.961 264 R CB 1.538 31.881 30.300 0.071 0.000 1.182 264 R HN 0.079 nan 8.270 nan 0.000 0.479 265 K N 1.737 122.183 120.400 0.076 0.000 2.469 265 K HA 0.067 4.388 4.320 0.001 0.000 0.274 265 K C -0.944 175.730 176.600 0.123 0.000 0.983 265 K CA 0.519 56.803 56.287 -0.004 0.000 0.974 265 K CB 0.319 32.799 32.500 -0.032 0.000 0.913 265 K HN 0.489 nan 8.250 nan 0.000 0.493 266 F N -1.729 118.228 119.950 0.011 0.000 2.713 266 F HA 0.338 4.866 4.527 0.001 0.000 0.311 266 F C -1.185 174.584 175.800 -0.051 0.000 1.141 266 F CA -1.103 56.902 58.000 0.009 0.000 0.939 266 F CB 1.184 40.217 39.000 0.054 0.000 1.325 266 F HN 0.215 nan 8.300 nan 0.000 0.453 267 T N 1.886 116.529 114.554 0.148 0.000 2.829 267 T HA 0.630 4.980 4.350 0.001 0.000 0.282 267 T C -0.861 173.814 174.700 -0.043 0.000 0.990 267 T CA -0.566 61.487 62.100 -0.078 0.000 1.028 267 T CB 1.593 70.426 68.868 -0.058 0.000 0.951 267 T HN 0.564 nan 8.240 nan 0.000 0.460 268 V N 3.866 123.488 119.914 -0.486 0.000 2.357 268 V HA 0.434 4.554 4.120 0.001 0.000 0.284 268 V C 0.211 175.966 176.094 -0.564 0.000 1.018 268 V CA -0.672 61.270 62.300 -0.595 0.000 0.841 268 V CB 1.481 32.650 31.823 -1.091 0.000 0.991 268 V HN 0.953 nan 8.190 nan 0.000 0.437 269 T N 3.732 117.949 114.554 -0.561 0.000 2.791 269 T HA 0.452 4.803 4.350 0.001 0.000 0.288 269 T C -0.091 174.346 174.700 -0.438 0.000 0.999 269 T CA -0.327 61.465 62.100 -0.513 0.000 0.952 269 T CB 1.177 69.561 68.868 -0.807 0.000 0.938 269 T HN 0.622 nan 8.240 nan 0.000 0.444 270 S N 3.693 119.247 115.700 -0.243 0.000 2.473 270 S HA 0.478 4.949 4.470 0.001 0.000 0.307 270 S C -0.521 173.709 174.600 -0.618 0.000 1.094 270 S CA -0.959 57.011 58.200 -0.383 0.000 1.070 270 S CB 1.505 64.530 63.200 -0.292 0.000 1.019 270 S HN 0.628 nan 8.310 nan 0.000 0.480 271 Q N 1.757 121.153 119.800 -0.674 0.000 2.327 271 Q HA 0.420 4.760 4.340 0.001 0.000 0.270 271 Q C -1.535 174.141 176.000 -0.539 0.000 1.022 271 Q CA -0.329 55.169 55.803 -0.508 0.000 0.773 271 Q CB 1.435 30.013 28.738 -0.266 0.000 1.251 271 Q HN 0.599 nan 8.270 nan 0.000 0.457 272 F N 1.741 121.714 119.950 0.038 0.000 2.309 272 F HA 0.264 4.791 4.527 0.001 0.000 0.366 272 F C 0.067 175.878 175.800 0.019 0.000 1.104 272 F CA -0.900 57.128 58.000 0.046 0.000 1.179 272 F CB 0.533 39.565 39.000 0.053 0.000 1.437 272 F HN 0.195 nan 8.300 nan 0.000 0.528 273 V N 3.290 123.262 119.914 0.097 0.000 2.572 273 V HA 0.511 4.632 4.120 0.001 0.000 0.291 273 V C 0.559 176.692 176.094 0.064 0.000 1.039 273 V CA -0.414 61.899 62.300 0.021 0.000 1.055 273 V CB 0.607 32.379 31.823 -0.085 0.000 0.969 273 V HN 0.789 nan 8.190 nan 0.000 0.482 274 A N 4.822 127.670 122.820 0.046 0.000 2.311 274 A HA 0.790 5.110 4.320 0.001 0.000 0.334 274 A C 0.043 177.644 177.584 0.028 0.000 1.139 274 A CA -0.866 51.200 52.037 0.048 0.000 0.830 274 A CB 0.910 19.940 19.000 0.049 0.000 1.234 274 A HN 0.918 nan 8.150 nan 0.000 0.483 275 N N 0.485 119.203 118.700 0.031 0.000 2.431 275 N HA 0.238 4.978 4.740 0.001 0.000 0.289 275 N C 0.286 175.806 175.510 0.017 0.000 1.277 275 N CA -0.407 52.657 53.050 0.023 0.000 0.972 275 N CB 0.013 38.517 38.487 0.028 0.000 1.143 275 N HN 0.347 nan 8.380 nan 0.000 0.578 276 K N -0.481 119.928 120.400 0.014 0.000 2.103 276 K HA -0.102 4.218 4.320 0.001 0.000 0.207 276 K C 1.636 178.243 176.600 0.011 0.000 1.048 276 K CA 1.570 57.863 56.287 0.011 0.000 0.930 276 K CB -0.376 32.130 32.500 0.009 0.000 0.716 276 K HN 0.619 nan 8.250 nan 0.000 0.444 277 Q N -0.861 118.947 119.800 0.014 0.000 2.515 277 Q HA 0.106 4.447 4.340 0.001 0.000 0.212 277 Q C 0.800 176.808 176.000 0.014 0.000 0.970 277 Q CA 0.693 56.504 55.803 0.012 0.000 0.941 277 Q CB 0.253 28.999 28.738 0.013 0.000 0.998 277 Q HN 0.456 nan 8.270 nan 0.000 0.518 278 G N 1.431 110.241 108.800 0.018 0.000 2.157 278 G HA2 -0.188 3.773 3.960 0.001 0.000 0.248 278 G HA3 -0.188 3.773 3.960 0.001 0.000 0.248 278 G C -0.475 174.440 174.900 0.026 0.000 0.979 278 G CA 0.052 45.164 45.100 0.021 0.000 0.650 278 G HN 0.295 nan 8.290 nan 0.000 0.529 279 D N 0.081 120.497 120.400 0.027 0.000 2.302 279 D HA 0.442 5.083 4.640 0.001 0.000 0.248 279 D C 0.723 177.051 176.300 0.046 0.000 1.094 279 D CA -0.501 53.518 54.000 0.031 0.000 0.897 279 D CB 1.615 42.431 40.800 0.026 0.000 1.200 279 D HN 0.222 nan 8.370 nan 0.000 0.429 280 L N 2.634 123.889 121.223 0.053 0.000 2.455 280 L HA 0.099 4.439 4.340 0.001 0.000 0.272 280 L C 0.834 177.760 176.870 0.094 0.000 1.174 280 L CA 0.527 55.417 54.840 0.083 0.000 0.869 280 L CB 0.199 42.311 42.059 0.088 0.000 1.130 280 L HN 0.485 nan 8.230 nan 0.000 0.474 281 I N -0.334 120.301 120.570 0.108 0.000 4.433 281 I HA 0.431 4.602 4.170 0.001 0.000 0.322 281 I C -0.162 176.050 176.117 0.159 0.000 1.284 281 I CA -0.197 61.175 61.300 0.119 0.000 1.269 281 I CB 0.213 38.270 38.000 0.095 0.000 1.219 281 I HN 0.527 nan 8.210 nan 0.000 0.436 282 E N 1.735 122.030 120.200 0.159 0.000 2.383 282 E HA 0.645 4.996 4.350 0.001 0.000 0.275 282 E C -1.695 175.025 176.600 0.199 0.000 0.918 282 E CA -0.841 55.666 56.400 0.178 0.000 0.764 282 E CB 3.040 32.787 29.700 0.079 0.000 1.252 282 E HN -0.026 nan 8.360 nan 0.000 0.449 283 L N 2.444 123.754 121.223 0.145 0.000 2.316 283 L HA 0.400 4.740 4.340 0.001 0.000 0.280 283 L C -0.840 175.972 176.870 -0.098 0.000 1.006 283 L CA -0.344 54.555 54.840 0.099 0.000 0.836 283 L CB 0.704 42.854 42.059 0.152 0.000 1.221 283 L HN 0.483 nan 8.230 nan 0.000 0.418 284 H N 1.719 120.648 119.070 -0.235 0.000 2.616 284 H HA 0.891 5.447 4.556 0.001 0.000 0.353 284 H C -0.560 174.595 175.328 -0.289 0.000 1.170 284 H CA -0.926 54.975 56.048 -0.244 0.000 1.212 284 H CB 1.771 31.393 29.762 -0.232 0.000 1.653 284 H HN 0.403 nan 8.280 nan 0.000 0.537 285 R N 1.502 121.928 120.500 -0.123 0.000 2.584 285 R HA 0.321 4.661 4.340 0.001 0.000 0.276 285 R C -1.859 174.375 176.300 -0.112 0.000 1.046 285 R CA -0.658 55.312 56.100 -0.217 0.000 0.906 285 R CB 0.905 31.052 30.300 -0.256 0.000 1.215 285 R HN 0.991 nan 8.270 nan 0.000 0.449 286 H N 1.453 120.359 119.070 -0.274 0.000 2.985 286 H HA 0.480 5.036 4.556 0.001 0.000 0.360 286 H C -1.410 173.703 175.328 -0.359 0.000 1.221 286 H CA -0.705 55.245 56.048 -0.164 0.000 1.121 286 H CB 1.448 31.189 29.762 -0.035 0.000 1.854 286 H HN 0.519 nan 8.280 nan 0.000 0.551 287 Y N 0.307 120.764 120.300 0.262 0.000 2.524 287 Y HA 0.557 5.108 4.550 0.001 0.000 0.344 287 Y C -0.033 175.972 175.900 0.176 0.000 1.012 287 Y CA -0.959 57.233 58.100 0.154 0.000 1.068 287 Y CB 2.331 40.864 38.460 0.122 0.000 1.249 287 Y HN 0.457 nan 8.280 nan 0.000 0.468 288 I N 2.144 122.880 120.570 0.277 0.000 2.447 288 I HA 0.400 4.571 4.170 0.001 0.000 0.287 288 I C -1.049 175.178 176.117 0.184 0.000 1.023 288 I CA -0.513 60.902 61.300 0.192 0.000 1.083 288 I CB 2.031 40.109 38.000 0.129 0.000 1.245 288 I HN 0.523 nan 8.210 nan 0.000 0.434 289 Q N 5.186 125.066 119.800 0.133 0.000 2.284 289 Q HA 0.257 4.598 4.340 0.001 0.000 0.269 289 Q C -1.245 174.791 176.000 0.061 0.000 1.026 289 Q CA -0.506 55.364 55.803 0.112 0.000 0.831 289 Q CB 1.669 30.459 28.738 0.087 0.000 1.322 289 Q HN 0.620 nan 8.270 nan 0.000 0.419 290 D N 3.204 123.634 120.400 0.050 0.000 2.772 290 D HA -0.208 4.433 4.640 0.001 0.000 0.233 290 D C -0.560 175.756 176.300 0.026 0.000 1.143 290 D CA 1.323 55.340 54.000 0.029 0.000 0.700 290 D CB -0.823 39.988 40.800 0.018 0.000 1.076 290 D HN 0.860 nan 8.370 nan 0.000 0.430 291 N N -1.563 117.156 118.700 0.031 0.000 2.782 291 N HA -0.224 4.517 4.740 0.001 0.000 0.251 291 N C -0.496 175.030 175.510 0.027 0.000 1.101 291 N CA 1.405 54.470 53.050 0.024 0.000 0.764 291 N CB -0.598 37.897 38.487 0.013 0.000 1.122 291 N HN 0.490 nan 8.380 nan 0.000 0.561 292 K N -0.586 119.838 120.400 0.039 0.000 2.371 292 K HA 0.599 4.920 4.320 0.001 0.000 0.251 292 K C -0.241 176.398 176.600 0.065 0.000 0.934 292 K CA -0.601 55.709 56.287 0.038 0.000 0.798 292 K CB 2.447 34.965 32.500 0.029 0.000 1.204 292 K HN -0.134 nan 8.250 nan 0.000 0.427 293 V N 3.734 123.681 119.914 0.054 0.000 2.555 293 V HA 0.255 4.376 4.120 0.001 0.000 0.286 293 V C -0.219 175.942 176.094 0.112 0.000 1.044 293 V CA -0.218 62.130 62.300 0.081 0.000 1.026 293 V CB 0.332 32.138 31.823 -0.028 0.000 0.981 293 V HN 0.571 nan 8.190 nan 0.000 0.480 294 I N 4.364 125.056 120.570 0.204 0.000 2.405 294 I HA 0.330 4.501 4.170 0.001 0.000 0.280 294 I C 0.096 176.449 176.117 0.392 0.000 1.027 294 I CA -0.417 61.026 61.300 0.238 0.000 1.161 294 I CB 1.523 39.620 38.000 0.162 0.000 1.300 294 I HN 0.536 nan 8.210 nan 0.000 0.463 295 E N 3.521 123.908 120.200 0.311 0.000 2.383 295 E HA 0.242 4.593 4.350 0.001 0.000 0.264 295 E C -0.182 176.666 176.600 0.413 0.000 1.050 295 E CA 0.235 56.817 56.400 0.302 0.000 0.896 295 E CB 0.822 30.634 29.700 0.187 0.000 0.982 295 E HN 0.487 nan 8.360 nan 0.000 0.424 296 S N 1.034 116.916 115.700 0.304 0.000 2.584 296 S HA 0.399 4.869 4.470 0.001 0.000 0.270 296 S C -0.334 174.395 174.600 0.215 0.000 1.346 296 S CA -0.218 58.109 58.200 0.212 0.000 1.018 296 S CB 0.896 64.113 63.200 0.027 0.000 0.899 296 S HN 0.600 nan 8.310 nan 0.000 0.542 297 A N 1.841 124.837 122.820 0.295 0.000 2.304 297 A HA 0.593 4.913 4.320 0.001 0.000 0.301 297 A C -0.120 177.608 177.584 0.239 0.000 1.132 297 A CA -0.659 51.532 52.037 0.257 0.000 0.819 297 A CB 0.339 19.500 19.000 0.269 0.000 1.094 297 A HN 0.602 nan 8.150 nan 0.000 0.492 298 V N 2.138 122.153 119.914 0.168 0.000 2.740 298 V HA 0.049 4.170 4.120 0.001 0.000 0.303 298 V C 0.798 176.949 176.094 0.095 0.000 1.054 298 V CA -0.280 62.097 62.300 0.129 0.000 1.106 298 V CB 1.067 32.942 31.823 0.085 0.000 0.957 298 V HN 0.629 nan 8.190 nan 0.000 0.486 299 V N 4.029 123.983 119.914 0.068 0.000 2.872 299 V HA -0.090 4.030 4.120 0.001 0.000 0.302 299 V C 1.065 177.150 176.094 -0.015 0.000 1.166 299 V CA 0.838 63.115 62.300 -0.037 0.000 1.298 299 V CB 0.072 31.891 31.823 -0.008 0.000 0.894 299 V HN 1.014 nan 8.190 nan 0.000 0.509 300 N N 3.030 121.707 118.700 -0.038 0.000 2.365 300 N HA 0.294 5.034 4.740 0.001 0.000 0.257 300 N C -0.433 175.063 175.510 -0.022 0.000 1.287 300 N CA -0.283 52.760 53.050 -0.011 0.000 0.882 300 N CB 0.200 38.694 38.487 0.012 0.000 1.250 300 N HN 0.717 nan 8.380 nan 0.000 0.507 301 I N -3.484 117.063 120.570 -0.039 0.000 3.067 301 I HA 0.646 4.817 4.170 0.001 0.000 0.312 301 I C -0.268 175.828 176.117 -0.036 0.000 1.073 301 I CA -1.043 60.233 61.300 -0.041 0.000 1.016 301 I CB 1.867 39.830 38.000 -0.062 0.000 1.227 301 I HN -0.294 nan 8.210 nan 0.000 0.456 302 S N 1.238 116.917 115.700 -0.034 0.000 2.525 302 S HA 0.755 5.225 4.470 0.001 0.000 0.278 302 S C 0.540 175.116 174.600 -0.040 0.000 1.234 302 S CA 0.445 58.627 58.200 -0.029 0.000 1.058 302 S CB 1.167 64.353 63.200 -0.023 0.000 0.983 302 S HN 1.229 nan 8.310 nan 0.000 0.495 303 G N 3.982 112.759 108.800 -0.037 0.000 2.906 303 G HA2 -0.104 3.856 3.960 0.001 0.000 0.196 303 G HA3 -0.104 3.856 3.960 0.001 0.000 0.196 303 G C -2.778 172.090 174.900 -0.052 0.000 2.215 303 G CA -0.783 44.288 45.100 -0.049 0.000 1.518 303 G HN 0.604 nan 8.290 nan 0.000 0.495 304 P HA 0.475 nan 4.420 nan 0.000 0.274 304 P C -2.513 174.785 177.300 -0.005 0.000 1.237 304 P CA -1.130 61.938 63.100 -0.053 0.000 0.793 304 P CB 0.221 31.869 31.700 -0.088 0.000 0.977 305 P HA 0.026 nan 4.420 nan 0.000 0.268 305 P C -0.282 177.017 177.300 -0.002 0.000 1.208 305 P CA 0.219 63.320 63.100 0.002 0.000 0.777 305 P CB 0.208 31.900 31.700 -0.013 0.000 0.875 306 K N 3.309 123.703 120.400 -0.011 0.000 2.307 306 K HA 0.259 4.580 4.320 0.001 0.000 0.240 306 K C 0.453 177.034 176.600 -0.032 0.000 1.214 306 K CA 0.007 56.291 56.287 -0.004 0.000 1.149 306 K CB -0.770 31.736 32.500 0.011 0.000 1.668 306 K HN 0.521 nan 8.250 nan 0.000 0.314 307 I N -1.631 118.880 120.570 -0.098 0.000 3.294 307 I HA 0.441 4.611 4.170 0.001 0.000 0.311 307 I C 0.187 176.197 176.117 -0.178 0.000 1.111 307 I CA -1.043 60.103 61.300 -0.256 0.000 0.976 307 I CB 1.892 39.441 38.000 -0.752 0.000 1.260 307 I HN 0.005 nan 8.210 nan 0.000 0.474 308 N N 1.153 119.711 118.700 -0.237 0.000 2.351 308 N HA 0.268 5.009 4.740 0.001 0.000 0.254 308 N C -0.967 174.206 175.510 -0.560 0.000 1.241 308 N CA -0.443 52.504 53.050 -0.172 0.000 0.883 308 N CB -0.014 38.483 38.487 0.017 0.000 1.202 308 N HN 0.711 nan 8.380 nan 0.000 0.512 309 F N -1.802 117.719 119.950 -0.715 0.000 2.664 309 F HA 0.665 5.192 4.527 0.001 0.000 0.317 309 F C -0.595 174.772 175.800 -0.723 0.000 1.108 309 F CA -1.645 55.809 58.000 -0.910 0.000 0.957 309 F CB 0.864 39.224 39.000 -1.067 0.000 1.365 309 F HN -0.277 nan 8.300 nan 0.000 0.475 310 I N 2.684 123.041 120.570 -0.355 0.000 2.472 310 I HA 0.351 4.522 4.170 0.001 0.000 0.290 310 I C -0.680 175.508 176.117 0.117 0.000 1.016 310 I CA -0.267 60.914 61.300 -0.198 0.000 1.348 310 I CB 1.271 39.209 38.000 -0.104 0.000 1.417 310 I HN 0.829 nan 8.210 nan 0.000 0.521 311 N N 2.438 121.235 118.700 0.161 0.000 3.106 311 N HA 0.194 4.934 4.740 0.001 0.000 0.253 311 N C -0.283 175.372 175.510 0.243 0.000 1.506 311 N CA -0.715 52.476 53.050 0.235 0.000 0.876 311 N CB 0.531 39.182 38.487 0.275 0.000 1.452 311 N HN 0.272 nan 8.380 nan 0.000 0.542 312 D N 0.060 120.601 120.400 0.236 0.000 2.144 312 D HA -0.083 4.557 4.640 0.001 0.000 0.199 312 D C 1.160 177.556 176.300 0.161 0.000 0.984 312 D CA 1.279 55.420 54.000 0.236 0.000 0.834 312 D CB 0.146 41.054 40.800 0.180 0.000 0.955 312 D HN 0.541 nan 8.370 nan 0.000 0.465 313 K N -0.559 119.920 120.400 0.132 0.000 2.057 313 K HA -0.162 4.159 4.320 0.001 0.000 0.206 313 K C 2.175 178.817 176.600 0.069 0.000 1.050 313 K CA 0.670 57.008 56.287 0.084 0.000 0.935 313 K CB -0.193 32.352 32.500 0.074 0.000 0.715 313 K HN 0.197 nan 8.250 nan 0.000 0.439 314 Y N 0.659 120.946 120.300 -0.021 0.000 2.224 314 Y HA -0.288 4.263 4.550 0.001 0.000 0.289 314 Y C 2.094 177.966 175.900 -0.047 0.000 1.146 314 Y CA 1.428 59.502 58.100 -0.043 0.000 1.182 314 Y CB -0.283 38.152 38.460 -0.041 0.000 0.983 314 Y HN 0.079 nan 8.280 nan 0.000 0.524 315 c N 0.255 118.842 118.600 -0.023 0.000 2.450 315 c HA 0.052 4.622 4.570 0.001 0.000 0.279 315 c C 3.011 177.009 174.090 -0.154 0.000 1.335 315 c CA 0.874 57.095 56.329 -0.180 0.000 1.749 315 c CB -1.624 40.761 42.510 -0.207 0.000 1.963 315 c HN 0.734 nan 8.230 nan 0.000 0.501 316 A N 0.681 123.468 122.820 -0.056 0.000 1.897 316 A HA 0.203 4.523 4.320 0.001 0.000 0.215 316 A C 2.313 179.838 177.584 -0.097 0.000 1.181 316 A CA 1.663 53.678 52.037 -0.036 0.000 0.620 316 A CB -0.771 18.234 19.000 0.007 0.000 0.821 316 A HN 0.533 nan 8.150 nan 0.000 0.443 317 A N -0.352 122.385 122.820 -0.139 0.000 2.119 317 A HA 0.053 4.374 4.320 0.001 0.000 0.217 317 A C 1.903 179.350 177.584 -0.229 0.000 1.153 317 A CA 1.890 53.832 52.037 -0.158 0.000 0.692 317 A CB -0.801 18.114 19.000 -0.142 0.000 0.799 317 A HN 0.741 nan 8.150 nan 0.000 0.458 318 T N -5.220 109.134 114.554 -0.334 0.000 3.174 318 T HA 0.452 4.802 4.350 0.001 0.000 0.269 318 T C 1.100 175.667 174.700 -0.221 0.000 1.017 318 T CA 0.829 62.721 62.100 -0.346 0.000 0.899 318 T CB 0.066 68.586 68.868 -0.580 0.000 1.077 318 T HN 1.557 nan 8.240 nan 0.000 0.552 319 G N 1.199 109.903 108.800 -0.160 0.000 2.143 319 G HA2 -0.107 3.854 3.960 0.001 0.000 0.248 319 G HA3 -0.107 3.854 3.960 0.001 0.000 0.248 319 G C 0.378 175.230 174.900 -0.080 0.000 0.991 319 G CA -0.261 44.779 45.100 -0.099 0.000 0.689 319 G HN 1.299 nan 8.290 nan 0.000 0.522 320 A N 0.331 123.092 122.820 -0.099 0.000 2.906 320 A HA 0.539 4.860 4.320 0.001 0.000 0.289 320 A C 1.444 179.051 177.584 0.038 0.000 1.675 320 A CA 0.514 52.520 52.037 -0.051 0.000 1.372 320 A CB -0.193 18.719 19.000 -0.148 0.000 1.091 320 A HN 0.362 nan 8.150 nan 0.000 0.579 321 N N 0.890 119.604 118.700 0.024 0.000 2.300 321 N HA -0.102 4.639 4.740 0.001 0.000 0.179 321 N C 1.206 176.746 175.510 0.050 0.000 1.016 321 N CA 0.881 53.951 53.050 0.034 0.000 0.876 321 N CB 0.111 38.603 38.487 0.009 0.000 0.979 321 N HN 0.651 nan 8.380 nan 0.000 0.432 322 E N 0.511 120.743 120.200 0.053 0.000 2.106 322 E HA -0.156 4.194 4.350 0.001 0.000 0.192 322 E C 1.741 178.388 176.600 0.079 0.000 0.984 322 E CA 0.441 56.869 56.400 0.047 0.000 0.806 322 E CB -0.453 29.268 29.700 0.034 0.000 0.750 322 E HN 0.462 nan 8.360 nan 0.000 0.458 323 Y N 1.693 121.976 120.300 -0.028 0.000 2.081 323 Y HA -0.289 4.261 4.550 0.001 0.000 0.280 323 Y C 2.304 178.196 175.900 -0.013 0.000 1.163 323 Y CA 1.980 60.066 58.100 -0.023 0.000 1.135 323 Y CB -0.131 38.312 38.460 -0.028 0.000 0.970 323 Y HN -0.067 nan 8.280 nan 0.000 0.498 324 M N 0.113 119.792 119.600 0.132 0.000 2.086 324 M HA -0.204 4.276 4.480 0.001 0.000 0.261 324 M C 2.357 178.636 176.300 -0.035 0.000 1.067 324 M CA 2.013 57.331 55.300 0.031 0.000 1.116 324 M CB -1.487 31.158 32.600 0.074 0.000 1.348 324 M HN 0.324 nan 8.290 nan 0.000 0.407 325 R N 0.827 121.318 120.500 -0.015 0.000 2.127 325 R HA -0.102 4.238 4.340 0.001 0.000 0.238 325 R C 1.632 177.897 176.300 -0.059 0.000 1.134 325 R CA 1.181 57.263 56.100 -0.030 0.000 0.975 325 R CB -0.194 30.096 30.300 -0.017 0.000 0.865 325 R HN 0.368 nan 8.270 nan 0.000 0.447 326 L N -0.545 120.627 121.223 -0.084 0.000 2.629 326 L HA 0.287 4.627 4.340 0.001 0.000 0.230 326 L C 0.961 177.740 176.870 -0.153 0.000 1.151 326 L CA 0.443 55.219 54.840 -0.107 0.000 0.924 326 L CB 0.881 42.884 42.059 -0.093 0.000 1.137 326 L HN 0.608 nan 8.230 nan 0.000 0.457 327 G N -1.383 107.314 108.800 -0.171 0.000 2.192 327 G HA2 -0.114 3.846 3.960 0.001 0.000 0.193 327 G HA3 -0.114 3.846 3.960 0.001 0.000 0.193 327 G C 0.761 175.505 174.900 -0.260 0.000 0.999 327 G CA -0.223 44.776 45.100 -0.168 0.000 0.659 327 G HN 0.642 nan 8.290 nan 0.000 0.503 328 G N -0.355 108.146 108.800 -0.499 0.000 2.581 328 G HA2 -0.170 3.790 3.960 0.001 0.000 0.291 328 G HA3 -0.170 3.790 3.960 0.001 0.000 0.291 328 G C 1.231 175.769 174.900 -0.602 0.000 1.277 328 G CA 1.641 46.221 45.100 -0.867 0.000 0.959 328 G HN 1.340 nan 8.290 nan 0.000 0.554 329 T N 0.615 115.074 114.554 -0.158 0.000 2.720 329 T HA -0.148 4.203 4.350 0.001 0.000 0.268 329 T C 2.268 176.975 174.700 0.011 0.000 1.037 329 T CA 2.154 64.300 62.100 0.076 0.000 1.144 329 T CB -0.256 68.740 68.868 0.213 0.000 0.864 329 T HN 0.692 nan 8.240 nan 0.000 0.444 330 K N 0.746 121.137 120.400 -0.014 0.000 2.032 330 K HA -0.247 4.073 4.320 0.001 0.000 0.209 330 K C 2.521 179.095 176.600 -0.043 0.000 1.048 330 K CA 1.760 58.038 56.287 -0.015 0.000 0.927 330 K CB -0.157 32.333 32.500 -0.016 0.000 0.712 330 K HN 0.215 nan 8.250 nan 0.000 0.441 331 Q N 0.489 120.235 119.800 -0.089 0.000 2.124 331 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 331 Q C 2.027 177.982 176.000 -0.075 0.000 0.977 331 Q CA 1.975 57.722 55.803 -0.093 0.000 0.850 331 Q CB -0.172 28.486 28.738 -0.133 0.000 0.901 331 Q HN 0.378 nan 8.270 nan 0.000 0.429 332 M N -0.771 118.785 119.600 -0.074 0.000 2.132 332 M HA 0.028 4.508 4.480 0.001 0.000 0.263 332 M C 1.847 178.131 176.300 -0.028 0.000 1.065 332 M CA 2.204 57.487 55.300 -0.029 0.000 1.122 332 M CB -0.732 31.889 32.600 0.034 0.000 1.365 332 M HN 0.246 nan 8.290 nan 0.000 0.411 333 G N -0.516 108.276 108.800 -0.013 0.000 2.432 333 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 333 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 333 G C 1.143 176.034 174.900 -0.015 0.000 1.135 333 G CA 1.158 46.253 45.100 -0.008 0.000 0.767 333 G HN 0.469 nan 8.290 nan 0.000 0.550 334 D N 0.883 121.271 120.400 -0.020 0.000 2.144 334 D HA 0.015 4.655 4.640 0.001 0.000 0.200 334 D C 2.789 179.078 176.300 -0.019 0.000 0.978 334 D CA 1.129 55.120 54.000 -0.016 0.000 0.833 334 D CB -0.345 40.442 40.800 -0.022 0.000 0.961 334 D HN 0.305 nan 8.370 nan 0.000 0.470 335 A N 0.411 123.210 122.820 -0.035 0.000 1.898 335 A HA -0.110 4.210 4.320 0.001 0.000 0.216 335 A C 2.222 179.770 177.584 -0.061 0.000 1.181 335 A CA 1.106 53.115 52.037 -0.045 0.000 0.620 335 A CB -0.491 18.477 19.000 -0.053 0.000 0.819 335 A HN 0.135 nan 8.150 nan 0.000 0.442 336 M N -0.327 119.228 119.600 -0.074 0.000 2.229 336 M HA -0.104 4.377 4.480 0.001 0.000 0.264 336 M C 2.279 178.555 176.300 -0.040 0.000 1.063 336 M CA 1.577 56.813 55.300 -0.108 0.000 1.114 336 M CB -0.173 32.328 32.600 -0.165 0.000 1.387 336 M HN 0.381 nan 8.290 nan 0.000 0.420 337 S N -0.042 115.665 115.700 0.012 0.000 2.377 337 S HA 0.002 4.472 4.470 0.001 0.000 0.223 337 S C 1.804 176.495 174.600 0.153 0.000 1.030 337 S CA 0.806 59.058 58.200 0.087 0.000 0.970 337 S CB -0.199 63.032 63.200 0.052 0.000 0.830 337 S HN 0.429 nan 8.310 nan 0.000 0.473 338 R N 0.951 121.496 120.500 0.075 0.000 2.193 338 R HA 0.127 4.468 4.340 0.001 0.000 0.229 338 R C 0.902 177.259 176.300 0.096 0.000 1.110 338 R CA 0.619 56.776 56.100 0.095 0.000 0.988 338 R CB -0.286 30.034 30.300 0.033 0.000 0.871 338 R HN 0.428 nan 8.270 nan 0.000 0.458 339 G N 0.488 109.233 108.800 -0.090 0.000 3.069 339 G HA2 -0.123 3.838 3.960 0.001 0.000 0.686 339 G HA3 -0.123 3.838 3.960 0.001 0.000 0.686 339 G C -0.763 173.985 174.900 -0.253 0.000 1.161 339 G CA -0.888 43.943 45.100 -0.447 0.000 0.804 339 G HN -0.009 nan 8.290 nan 0.000 0.608 340 M N 0.816 120.251 119.600 -0.275 0.000 2.658 340 M HA 0.635 5.115 4.480 0.001 0.000 0.295 340 M C 0.111 176.294 176.300 -0.196 0.000 1.248 340 M CA -1.164 54.014 55.300 -0.203 0.000 0.843 340 M CB 2.660 35.147 32.600 -0.188 0.000 1.749 340 M HN 0.416 nan 8.290 nan 0.000 0.464 341 V N 2.200 121.986 119.914 -0.213 0.000 2.481 341 V HA 0.314 4.434 4.120 0.001 0.000 0.286 341 V C -0.542 175.423 176.094 -0.215 0.000 1.042 341 V CA -0.816 61.343 62.300 -0.236 0.000 0.928 341 V CB 1.519 33.075 31.823 -0.446 0.000 0.986 341 V HN 0.576 nan 8.190 nan 0.000 0.462 342 L N 5.121 126.256 121.223 -0.145 0.000 2.360 342 L HA 0.649 4.989 4.340 0.001 0.000 0.276 342 L C 0.288 177.083 176.870 -0.125 0.000 1.121 342 L CA 0.365 55.120 54.840 -0.142 0.000 0.845 342 L CB 0.470 42.498 42.059 -0.052 0.000 1.143 342 L HN 0.806 nan 8.230 nan 0.000 0.452 343 A N 6.605 129.255 122.820 -0.284 0.000 2.356 343 A HA 0.820 5.141 4.320 0.001 0.000 0.310 343 A C -0.851 176.495 177.584 -0.397 0.000 1.075 343 A CA -0.618 51.236 52.037 -0.306 0.000 0.746 343 A CB 1.055 19.766 19.000 -0.482 0.000 1.221 343 A HN 0.724 nan 8.150 nan 0.000 0.443 344 M N 2.191 121.652 119.600 -0.232 0.000 2.321 344 M HA 0.570 5.050 4.480 0.001 0.000 0.315 344 M C -0.050 176.285 176.300 0.058 0.000 1.052 344 M CA -0.122 55.092 55.300 -0.143 0.000 0.936 344 M CB 2.471 34.905 32.600 -0.276 0.000 1.639 344 M HN 0.954 nan 8.290 nan 0.000 0.433 345 S N 1.688 117.553 115.700 0.275 0.000 2.656 345 S HA 0.941 5.411 4.470 0.001 0.000 0.273 345 S C -1.255 173.599 174.600 0.425 0.000 1.168 345 S CA -0.886 57.492 58.200 0.297 0.000 0.817 345 S CB 1.862 65.219 63.200 0.262 0.000 1.146 345 S HN 0.622 nan 8.310 nan 0.000 0.475 346 V N -0.242 119.885 119.914 0.354 0.000 2.733 346 V HA 0.912 5.033 4.120 0.001 0.000 0.306 346 V C -0.967 175.326 176.094 0.330 0.000 1.084 346 V CA -0.581 61.895 62.300 0.293 0.000 0.905 346 V CB 0.949 32.834 31.823 0.104 0.000 1.010 346 V HN 1.299 nan 8.190 nan 0.000 0.424 347 W N 3.152 124.441 121.300 -0.018 0.000 2.937 347 W HA 0.857 5.518 4.660 0.000 0.000 0.360 347 W C -2.365 174.182 176.519 0.048 0.000 1.215 347 W CA -1.173 56.117 57.345 -0.092 0.000 1.183 347 W CB 1.143 30.574 29.460 -0.048 0.000 1.458 347 W HN 0.870 nan 8.180 nan 0.000 0.574 348 W N 0.212 121.566 121.300 0.090 0.000 3.060 348 W HA 0.753 5.413 4.660 0.000 0.000 0.346 348 W C -1.611 174.983 176.519 0.125 0.000 1.194 348 W CA -2.807 54.490 57.345 -0.079 0.000 1.105 348 W CB 0.734 30.161 29.460 -0.055 0.000 1.487 348 W HN 0.521 nan 8.180 nan 0.000 0.592 349 S N 0.177 116.131 115.700 0.425 0.000 2.776 349 S HA 0.236 4.707 4.470 0.001 0.000 0.284 349 S C 0.216 174.987 174.600 0.284 0.000 1.160 349 S CA -0.305 58.129 58.200 0.390 0.000 1.051 349 S CB 1.179 64.582 63.200 0.338 0.000 1.037 349 S HN 0.541 nan 8.310 nan 0.000 0.485 350 E N 3.473 123.818 120.200 0.242 0.000 2.110 350 E HA 0.019 4.369 4.350 0.001 0.000 0.193 350 E C 1.912 178.648 176.600 0.226 0.000 0.988 350 E CA 1.740 58.264 56.400 0.208 0.000 0.804 350 E CB -0.279 29.506 29.700 0.142 0.000 0.745 350 E HN 0.847 nan 8.360 nan 0.000 0.458 351 G N 0.610 109.507 108.800 0.161 0.000 2.414 351 G HA2 -0.233 3.727 3.960 0.001 0.000 0.215 351 G HA3 -0.233 3.727 3.960 0.001 0.000 0.215 351 G C 1.129 175.991 174.900 -0.063 0.000 1.188 351 G CA 1.271 46.410 45.100 0.065 0.000 0.783 351 G HN 0.441 nan 8.290 nan 0.000 0.537 352 D N -2.163 118.255 120.400 0.030 0.000 2.500 352 D HA 0.078 4.719 4.640 0.001 0.000 0.217 352 D C 0.639 176.915 176.300 -0.041 0.000 1.159 352 D CA -0.775 53.182 54.000 -0.072 0.000 0.828 352 D CB -0.173 40.695 40.800 0.114 0.000 1.039 352 D HN 0.156 nan 8.370 nan 0.000 0.512 353 F N -0.200 119.743 119.950 -0.012 0.000 3.034 353 F HA -0.254 4.274 4.527 0.001 0.000 0.286 353 F C 0.850 176.549 175.800 -0.168 0.000 0.804 353 F CA 0.490 58.434 58.000 -0.093 0.000 1.161 353 F CB -2.475 36.463 39.000 -0.103 0.000 1.317 353 F HN 0.128 nan 8.300 nan 0.000 0.453 354 M N -1.916 117.653 119.600 -0.051 0.000 2.751 354 M HA -0.262 4.218 4.480 0.001 0.000 0.199 354 M C 1.335 177.303 176.300 -0.553 0.000 0.550 354 M CA 0.958 55.975 55.300 -0.471 0.000 0.640 354 M CB -1.343 30.926 32.600 -0.552 0.000 2.351 354 M HN 0.465 nan 8.290 nan 0.000 0.613 355 A N 0.333 123.028 122.820 -0.209 0.000 1.948 355 A HA -0.188 4.133 4.320 0.001 0.000 0.220 355 A C 1.649 179.170 177.584 -0.105 0.000 1.177 355 A CA 2.052 54.025 52.037 -0.106 0.000 0.636 355 A CB -1.011 17.992 19.000 0.004 0.000 0.815 355 A HN 1.053 nan 8.150 nan 0.000 0.449 356 W N -0.948 120.334 121.300 -0.031 0.000 2.421 356 W HA -0.016 4.644 4.660 0.001 0.000 0.270 356 W C 1.352 177.810 176.519 -0.102 0.000 1.233 356 W CA 1.019 58.331 57.345 -0.055 0.000 1.226 356 W CB -0.750 28.680 29.460 -0.051 0.000 1.121 356 W HN 0.316 nan 8.180 nan 0.000 0.579 357 L N 2.652 123.436 121.223 -0.731 0.000 2.145 357 L HA 0.009 4.349 4.340 0.001 0.000 0.201 357 L C 1.284 177.967 176.870 -0.311 0.000 1.075 357 L CA 2.624 57.040 54.840 -0.707 0.000 0.773 357 L CB -0.662 40.597 42.059 -1.332 0.000 0.936 357 L HN -0.002 nan 8.230 nan 0.000 0.451 358 D N -2.722 117.510 120.400 -0.280 0.000 2.562 358 D HA 0.111 4.751 4.640 0.001 0.000 0.246 358 D C 0.139 176.389 176.300 -0.084 0.000 1.347 358 D CA -0.188 53.724 54.000 -0.147 0.000 0.800 358 D CB -0.129 40.575 40.800 -0.160 0.000 1.111 358 D HN 0.339 nan 8.370 nan 0.000 0.508 359 Q N 0.227 119.985 119.800 -0.069 0.000 2.266 359 Q HA 0.538 4.879 4.340 0.001 0.000 0.261 359 Q C 0.856 176.854 176.000 -0.003 0.000 0.985 359 Q CA -0.449 55.339 55.803 -0.027 0.000 0.873 359 Q CB 2.171 30.898 28.738 -0.018 0.000 1.306 359 Q HN 0.177 nan 8.270 nan 0.000 0.447 360 G N 0.390 109.194 108.800 0.005 0.000 2.620 360 G HA2 -0.390 3.570 3.960 0.001 0.000 0.315 360 G HA3 -0.390 3.570 3.960 0.001 0.000 0.315 360 G C 0.863 175.772 174.900 0.016 0.000 1.179 360 G CA 0.726 45.833 45.100 0.012 0.000 0.971 360 G HN 0.876 nan 8.290 nan 0.000 0.544 361 V N -1.026 118.898 119.914 0.018 0.000 2.809 361 V HA 0.399 4.520 4.120 0.001 0.000 0.256 361 V C 2.987 179.097 176.094 0.026 0.000 1.080 361 V CA 2.429 64.739 62.300 0.017 0.000 1.102 361 V CB -1.081 30.748 31.823 0.010 0.000 0.705 361 V HN 1.915 nan 8.190 nan 0.000 0.475 362 A N 0.288 123.126 122.820 0.031 0.000 2.016 362 A HA 0.576 4.896 4.320 0.001 0.000 0.217 362 A C 1.407 179.009 177.584 0.029 0.000 1.162 362 A CA 1.362 53.421 52.037 0.038 0.000 0.662 362 A CB -0.452 18.570 19.000 0.037 0.000 0.812 362 A HN 1.050 nan 8.150 nan 0.000 0.450 363 G N -2.075 106.736 108.800 0.017 0.000 2.428 363 G HA2 0.423 4.384 3.960 0.001 0.000 0.305 363 G HA3 0.423 4.384 3.960 0.001 0.000 0.305 363 G C -2.925 171.985 174.900 0.017 0.000 1.260 363 G CA 0.289 45.402 45.100 0.022 0.000 0.853 363 G HN -0.147 nan 8.290 nan 0.000 0.480 364 P HA 0.283 nan 4.420 nan 0.000 0.266 364 P C 0.123 177.422 177.300 -0.003 0.000 1.381 364 P CA -0.076 63.032 63.100 0.015 0.000 0.940 364 P CB 0.102 31.820 31.700 0.029 0.000 1.435 365 c N 1.878 120.468 118.600 -0.018 0.000 2.463 365 c HA 0.296 4.866 4.570 0.001 0.000 0.380 365 c C 1.201 175.284 174.090 -0.012 0.000 1.264 365 c CA -0.149 56.164 56.329 -0.026 0.000 2.161 365 c CB 0.129 42.610 42.510 -0.047 0.000 2.515 365 c HN 0.364 nan 8.230 nan 0.000 0.565 366 D N 1.820 122.215 120.400 -0.010 0.000 2.398 366 D HA 0.342 4.982 4.640 0.001 0.000 0.264 366 D C 0.884 177.197 176.300 0.022 0.000 1.263 366 D CA -0.136 53.866 54.000 0.004 0.000 1.037 366 D CB 0.476 41.275 40.800 -0.000 0.000 1.101 366 D HN 0.498 nan 8.370 nan 0.000 0.551 367 A N -1.477 121.367 122.820 0.040 0.000 2.206 367 A HA 0.113 4.434 4.320 0.001 0.000 0.211 367 A C 1.613 179.300 177.584 0.172 0.000 1.158 367 A CA 1.479 53.566 52.037 0.083 0.000 0.761 367 A CB -0.794 18.239 19.000 0.055 0.000 0.801 367 A HN 0.697 nan 8.150 nan 0.000 0.473 368 T N -3.429 111.182 114.554 0.096 0.000 2.969 368 T HA 0.057 4.407 4.350 0.001 0.000 0.258 368 T C 1.369 175.994 174.700 -0.125 0.000 0.962 368 T CA 0.586 62.730 62.100 0.073 0.000 0.903 368 T CB -0.361 68.536 68.868 0.048 0.000 1.177 368 T HN 0.599 nan 8.240 nan 0.000 0.511 369 E N 1.891 122.033 120.200 -0.097 0.000 2.265 369 E HA 0.004 4.355 4.350 0.001 0.000 0.196 369 E C 2.026 178.495 176.600 -0.219 0.000 0.996 369 E CA 1.149 57.463 56.400 -0.142 0.000 0.832 369 E CB -0.808 28.840 29.700 -0.087 0.000 0.756 369 E HN 0.537 nan 8.360 nan 0.000 0.491 370 G N 1.147 109.801 108.800 -0.243 0.000 2.920 370 G HA2 -0.131 3.830 3.960 0.001 0.000 0.208 370 G HA3 -0.131 3.830 3.960 0.001 0.000 0.208 370 G C 0.109 174.624 174.900 -0.642 0.000 1.159 370 G CA -0.083 44.843 45.100 -0.290 0.000 0.784 370 G HN 0.189 nan 8.290 nan 0.000 0.535 371 D N 0.630 120.426 120.400 -1.006 0.000 2.390 371 D HA 0.123 4.763 4.640 0.001 0.000 0.249 371 D C -1.157 174.632 176.300 -0.851 0.000 1.144 371 D CA -2.075 51.059 54.000 -1.443 0.000 0.880 371 D CB 1.883 42.015 40.800 -1.114 0.000 1.182 371 D HN -0.057 nan 8.370 nan 0.000 0.451 372 P HA -0.200 nan 4.420 nan 0.000 0.217 372 P C 0.931 177.765 177.300 -0.776 0.000 1.151 372 P CA 1.868 64.217 63.100 -1.251 0.000 0.849 372 P CB 0.157 30.897 31.700 -1.600 0.000 0.787 373 K N -1.284 118.807 120.400 -0.514 0.000 2.148 373 K HA -0.039 4.281 4.320 0.001 0.000 0.204 373 K C 1.365 177.810 176.600 -0.259 0.000 1.050 373 K CA 1.059 57.162 56.287 -0.306 0.000 0.942 373 K CB -0.577 31.798 32.500 -0.208 0.000 0.724 373 K HN 0.225 nan 8.250 nan 0.000 0.446 374 N N 1.136 119.653 118.700 -0.305 0.000 2.405 374 N HA 0.063 4.803 4.740 0.001 0.000 0.175 374 N C 1.860 177.259 175.510 -0.186 0.000 1.051 374 N CA 0.453 53.375 53.050 -0.214 0.000 0.899 374 N CB 0.009 38.369 38.487 -0.211 0.000 1.000 374 N HN 0.143 nan 8.380 nan 0.000 0.451 375 I N 1.255 121.681 120.570 -0.240 0.000 2.208 375 I HA -0.226 3.944 4.170 0.001 0.000 0.245 375 I C 2.062 178.153 176.117 -0.043 0.000 1.097 375 I CA 1.007 62.227 61.300 -0.133 0.000 1.363 375 I CB -0.250 37.681 38.000 -0.116 0.000 1.051 375 I HN -0.018 nan 8.210 nan 0.000 0.413 376 V N -1.770 118.119 119.914 -0.042 0.000 2.970 376 V HA -0.144 3.977 4.120 0.001 0.000 0.260 376 V C 1.937 178.025 176.094 -0.010 0.000 1.100 376 V CA 1.294 63.605 62.300 0.018 0.000 1.122 376 V CB -0.963 30.886 31.823 0.044 0.000 0.721 376 V HN 0.383 nan 8.190 nan 0.000 0.483 377 K N 0.374 120.749 120.400 -0.042 0.000 2.305 377 K HA 0.190 4.510 4.320 0.001 0.000 0.199 377 K C 1.845 178.426 176.600 -0.030 0.000 1.047 377 K CA 0.927 57.192 56.287 -0.036 0.000 0.976 377 K CB 0.204 32.674 32.500 -0.050 0.000 0.765 377 K HN 0.457 nan 8.250 nan 0.000 0.474 378 V N 0.189 120.083 119.914 -0.033 0.000 2.575 378 V HA -0.048 4.073 4.120 0.001 0.000 0.242 378 V C 0.388 176.474 176.094 -0.013 0.000 1.045 378 V CA 0.721 63.004 62.300 -0.028 0.000 1.065 378 V CB 0.164 31.965 31.823 -0.037 0.000 0.717 378 V HN 0.210 nan 8.190 nan 0.000 0.467 379 Q N -0.178 119.621 119.800 -0.001 0.000 2.444 379 Q HA 0.346 4.687 4.340 0.001 0.000 0.251 379 Q C -2.447 173.571 176.000 0.031 0.000 0.939 379 Q CA -1.905 53.906 55.803 0.012 0.000 0.740 379 Q CB 2.194 30.941 28.738 0.015 0.000 1.308 379 Q HN 0.113 nan 8.270 nan 0.000 0.461 380 P HA -0.016 nan 4.420 nan 0.000 0.220 380 P C -0.418 176.906 177.300 0.041 0.000 1.148 380 P CA 0.930 64.050 63.100 0.033 0.000 0.803 380 P CB 0.438 32.149 31.700 0.018 0.000 0.782 381 N N -0.456 118.261 118.700 0.028 0.000 2.844 381 N HA 0.227 4.967 4.740 0.001 0.000 0.268 381 N C -2.820 172.698 175.510 0.014 0.000 1.574 381 N CA -1.377 51.684 53.050 0.019 0.000 0.838 381 N CB 0.864 39.356 38.487 0.007 0.000 1.177 381 N HN 0.113 nan 8.380 nan 0.000 0.495 382 P HA 0.053 nan 4.420 nan 0.000 0.268 382 P C -0.194 177.100 177.300 -0.010 0.000 1.204 382 P CA 0.447 63.558 63.100 0.018 0.000 0.768 382 P CB 0.705 32.434 31.700 0.049 0.000 0.842 383 E N 0.705 120.899 120.200 -0.010 0.000 2.416 383 E HA 0.647 4.997 4.350 0.001 0.000 0.280 383 E C -1.954 174.624 176.600 -0.037 0.000 1.055 383 E CA -1.178 55.209 56.400 -0.021 0.000 0.825 383 E CB 1.542 31.230 29.700 -0.021 0.000 1.312 383 E HN 0.181 nan 8.360 nan 0.000 0.452 384 V N 0.555 120.429 119.914 -0.067 0.000 2.841 384 V HA 0.647 4.767 4.120 0.001 0.000 0.310 384 V C -1.519 174.438 176.094 -0.228 0.000 1.090 384 V CA -0.147 62.046 62.300 -0.178 0.000 0.930 384 V CB 2.445 34.106 31.823 -0.270 0.000 1.014 384 V HN 0.867 nan 8.190 nan 0.000 0.425 385 T N 7.016 121.401 114.554 -0.280 0.000 2.791 385 T HA 0.609 4.960 4.350 0.001 0.000 0.288 385 T C -0.994 173.531 174.700 -0.292 0.000 0.999 385 T CA 0.061 62.043 62.100 -0.196 0.000 0.952 385 T CB 0.611 69.428 68.868 -0.085 0.000 0.938 385 T HN 0.403 nan 8.240 nan 0.000 0.444 386 F N 2.763 122.732 119.950 0.033 0.000 2.421 386 F HA 0.672 5.199 4.527 0.001 0.000 0.337 386 F C 1.024 176.845 175.800 0.035 0.000 1.105 386 F CA -0.507 57.513 58.000 0.033 0.000 1.049 386 F CB 1.590 40.581 39.000 -0.015 0.000 1.139 386 F HN 0.624 nan 8.300 nan 0.000 0.479 387 S N 1.229 117.069 115.700 0.233 0.000 2.705 387 S HA 0.366 4.836 4.470 0.001 0.000 0.280 387 S C -0.267 174.415 174.600 0.137 0.000 1.174 387 S CA -1.079 57.207 58.200 0.144 0.000 0.823 387 S CB 1.372 64.618 63.200 0.077 0.000 1.162 387 S HN 0.818 nan 8.310 nan 0.000 0.487 388 N N -0.055 118.719 118.700 0.124 0.000 2.705 388 N HA -0.148 4.592 4.740 0.001 0.000 0.255 388 N C -1.001 174.566 175.510 0.095 0.000 1.008 388 N CA 0.189 53.313 53.050 0.123 0.000 0.742 388 N CB -1.117 37.374 38.487 0.007 0.000 0.906 388 N HN 0.637 nan 8.380 nan 0.000 0.541 389 I N 2.204 122.842 120.570 0.113 0.000 2.505 389 I HA 0.054 4.224 4.170 0.001 0.000 0.287 389 I C 0.625 176.727 176.117 -0.024 0.000 1.104 389 I CA 0.278 61.563 61.300 -0.026 0.000 1.387 389 I CB 0.358 38.333 38.000 -0.043 0.000 1.404 389 I HN 0.104 nan 8.210 nan 0.000 0.528 390 R N 7.736 128.120 120.500 -0.194 0.000 2.513 390 R HA 0.694 5.035 4.340 0.001 0.000 0.301 390 R C -1.202 174.959 176.300 -0.230 0.000 0.968 390 R CA -0.783 55.249 56.100 -0.113 0.000 0.872 390 R CB 1.792 32.041 30.300 -0.086 0.000 1.177 390 R HN 0.478 nan 8.270 nan 0.000 0.444 391 I N 1.290 121.809 120.570 -0.086 0.000 2.465 391 I HA 0.727 4.898 4.170 0.001 0.000 0.291 391 I C 0.372 176.525 176.117 0.060 0.000 1.014 391 I CA -0.485 60.825 61.300 0.016 0.000 1.093 391 I CB 2.274 40.335 38.000 0.102 0.000 1.267 391 I HN 0.922 nan 8.210 nan 0.000 0.431 392 G N 4.130 112.982 108.800 0.086 0.000 2.335 392 G HA2 0.202 4.162 3.960 0.001 0.000 0.291 392 G HA3 0.202 4.162 3.960 0.001 0.000 0.291 392 G C -1.556 173.386 174.900 0.070 0.000 1.261 392 G CA -0.813 44.328 45.100 0.069 0.000 0.871 392 G HN 0.493 nan 8.290 nan 0.000 0.491 393 E N -0.258 119.970 120.200 0.046 0.000 2.404 393 E HA 0.272 4.622 4.350 0.001 0.000 0.261 393 E C 0.242 176.857 176.600 0.024 0.000 1.074 393 E CA -0.123 56.299 56.400 0.037 0.000 0.917 393 E CB 1.309 31.021 29.700 0.021 0.000 0.965 393 E HN 0.318 nan 8.360 nan 0.000 0.433 394 I N 1.915 122.495 120.570 0.016 0.000 2.741 394 I HA -0.108 4.062 4.170 0.001 0.000 0.288 394 I C 1.418 177.526 176.117 -0.015 0.000 1.192 394 I CA 1.207 62.501 61.300 -0.010 0.000 1.426 394 I CB -0.002 37.977 38.000 -0.035 0.000 1.367 394 I HN 0.930 nan 8.210 nan 0.000 0.563 395 G N 4.113 112.906 108.800 -0.011 0.000 2.175 395 G HA2 -0.298 3.663 3.960 0.001 0.000 0.244 395 G HA3 -0.298 3.663 3.960 0.001 0.000 0.244 395 G C 0.715 175.612 174.900 -0.006 0.000 0.982 395 G CA 0.457 45.551 45.100 -0.009 0.000 0.641 395 G HN 0.757 nan 8.290 nan 0.000 0.527 396 S N -0.835 114.862 115.700 -0.005 0.000 2.603 396 S HA 0.286 4.757 4.470 0.001 0.000 0.232 396 S C 1.692 176.278 174.600 -0.022 0.000 1.016 396 S CA 1.309 59.503 58.200 -0.010 0.000 0.976 396 S CB 0.340 63.538 63.200 -0.003 0.000 0.921 396 S HN 1.251 nan 8.310 nan 0.000 0.516 397 T N -0.039 114.498 114.554 -0.029 0.000 3.086 397 T HA 0.407 4.757 4.350 0.001 0.000 0.250 397 T C 0.526 175.174 174.700 -0.085 0.000 1.074 397 T CA 0.371 62.434 62.100 -0.061 0.000 0.988 397 T CB -0.198 68.630 68.868 -0.066 0.000 0.988 397 T HN 0.624 nan 8.240 nan 0.000 0.530 398 S N 0.273 115.941 115.700 -0.053 0.000 2.588 398 S HA 0.740 5.211 4.470 0.001 0.000 0.269 398 S C -0.969 173.628 174.600 -0.004 0.000 1.157 398 S CA -0.118 58.055 58.200 -0.045 0.000 0.824 398 S CB 1.772 64.942 63.200 -0.050 0.000 1.126 398 S HN 1.124 nan 8.310 nan 0.000 0.464 399 S N -0.151 115.549 115.700 -0.000 0.000 2.627 399 S HA 0.773 5.243 4.470 0.001 0.000 0.268 399 S C -1.503 173.100 174.600 0.005 0.000 1.130 399 S CA -0.568 57.636 58.200 0.005 0.000 0.819 399 S CB 0.779 63.971 63.200 -0.014 0.000 1.100 399 S HN 1.398 nan 8.310 nan 0.000 0.465 400 V N 0.000 119.916 119.914 0.003 0.000 2.409 400 V HA 0.000 4.120 4.120 0.001 0.000 0.244 400 V CA 0.000 62.302 62.300 0.004 0.000 1.235 400 V CB 0.000 31.829 31.823 0.009 0.000 1.184 400 V HN 0.000 nan 8.190 nan 0.000 0.556