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 1ovw_1_C 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 GEIGSTS 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 0.000 174.593 174.700 -0.179 0.000 1.109 2 T CA 0.000 62.034 62.100 -0.110 0.000 1.349 2 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 3 P HA 0.167 nan 4.420 nan 0.000 0.265 3 P C -0.094 177.066 177.300 -0.234 0.000 1.193 3 P CA -0.075 62.762 63.100 -0.438 0.000 0.765 3 P CB 0.409 31.673 31.700 -0.727 0.000 0.823 4 D N 2.797 123.082 120.400 -0.192 0.000 2.398 4 D HA 0.070 4.710 4.640 -0.000 0.000 0.264 4 D C 0.511 176.786 176.300 -0.042 0.000 1.263 4 D CA -0.149 53.799 54.000 -0.086 0.000 1.037 4 D CB 0.309 41.074 40.800 -0.058 0.000 1.101 4 D HN 0.087 nan 8.370 nan 0.000 0.551 5 K N -0.881 119.515 120.400 -0.007 0.000 2.404 5 K HA 0.456 4.776 4.320 -0.000 0.000 0.194 5 K C 0.436 177.064 176.600 0.047 0.000 1.023 5 K CA -0.153 56.147 56.287 0.021 0.000 1.094 5 K CB -0.373 32.133 32.500 0.009 0.000 0.841 5 K HN 0.465 nan 8.250 nan 0.000 0.523 6 A N 2.478 125.330 122.820 0.055 0.000 2.407 6 A HA 0.216 4.536 4.320 -0.000 0.000 0.248 6 A C 0.011 177.665 177.584 0.117 0.000 1.082 6 A CA -0.573 51.507 52.037 0.070 0.000 0.785 6 A CB 0.081 19.116 19.000 0.058 0.000 1.020 6 A HN 0.427 nan 8.150 nan 0.000 0.489 7 K N 1.320 121.775 120.400 0.092 0.000 2.401 7 K HA 0.290 4.610 4.320 -0.000 0.000 0.278 7 K C -0.414 176.253 176.600 0.112 0.000 1.018 7 K CA -0.116 56.231 56.287 0.101 0.000 0.981 7 K CB 0.701 33.238 32.500 0.061 0.000 0.933 7 K HN 0.583 nan 8.250 nan 0.000 0.477 8 E N 2.951 123.216 120.200 0.109 0.000 2.109 8 E HA 0.050 4.400 4.350 -0.000 0.000 0.278 8 E C -1.166 175.324 176.600 -0.183 0.000 0.954 8 E CA -0.300 56.088 56.400 -0.020 0.000 0.779 8 E CB 1.240 30.836 29.700 -0.174 0.000 1.093 8 E HN 0.546 nan 8.360 nan 0.000 0.401 9 Q N 3.563 123.311 119.800 -0.086 0.000 2.560 9 Q HA 0.213 4.553 4.340 -0.000 0.000 0.238 9 Q C -1.099 174.745 176.000 -0.261 0.000 1.079 9 Q CA -0.539 55.193 55.803 -0.119 0.000 0.866 9 Q CB 0.655 29.385 28.738 -0.014 0.000 1.153 9 Q HN 0.649 nan 8.270 nan 0.000 0.530 10 H N 1.974 120.894 119.070 -0.250 0.000 2.929 10 H HA 0.092 4.648 4.556 -0.000 0.000 0.317 10 H C -2.083 173.073 175.328 -0.287 0.000 1.031 10 H CA -1.604 54.189 56.048 -0.426 0.000 1.466 10 H CB -0.017 29.588 29.762 -0.261 0.000 1.482 10 H HN 0.331 nan 8.280 nan 0.000 0.561 11 P HA -0.051 nan 4.420 nan 0.000 0.264 11 P C -0.192 177.105 177.300 -0.006 0.000 1.183 11 P CA 0.057 63.058 63.100 -0.165 0.000 0.763 11 P CB 0.579 32.140 31.700 -0.232 0.000 0.807 12 K N 2.696 123.081 120.400 -0.027 0.000 2.185 12 K HA 0.445 4.765 4.320 -0.000 0.000 0.271 12 K C -1.009 175.451 176.600 -0.234 0.000 1.013 12 K CA -0.461 55.686 56.287 -0.234 0.000 0.943 12 K CB 0.218 32.617 32.500 -0.167 0.000 0.998 12 K HN 0.276 nan 8.250 nan 0.000 0.468 13 L N 3.520 124.549 121.223 -0.324 0.000 2.491 13 L HA 0.267 4.607 4.340 -0.000 0.000 0.267 13 L C -1.276 175.445 176.870 -0.249 0.000 0.971 13 L CA -0.090 54.623 54.840 -0.212 0.000 0.857 13 L CB 1.816 43.786 42.059 -0.147 0.000 1.226 13 L HN 0.726 nan 8.230 nan 0.000 0.408 14 E N 2.429 122.496 120.200 -0.222 0.000 2.373 14 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 14 E C -0.338 176.034 176.600 -0.379 0.000 1.032 14 E CA -0.048 56.162 56.400 -0.316 0.000 0.889 14 E CB 0.929 30.462 29.700 -0.278 0.000 0.984 14 E HN 0.665 nan 8.360 nan 0.000 0.425 15 T N -0.608 113.619 114.554 -0.544 0.000 2.841 15 T HA 0.564 4.914 4.350 -0.000 0.000 0.296 15 T C -1.279 173.000 174.700 -0.702 0.000 1.166 15 T CA -0.872 60.955 62.100 -0.455 0.000 1.007 15 T CB 0.673 69.431 68.868 -0.183 0.000 1.253 15 T HN 0.340 nan 8.240 nan 0.000 0.511 16 Y N -0.681 119.581 120.300 -0.063 0.000 2.545 16 Y HA 0.782 5.332 4.550 -0.000 0.000 0.348 16 Y C 0.128 176.003 175.900 -0.043 0.000 1.002 16 Y CA -1.363 56.707 58.100 -0.050 0.000 1.039 16 Y CB 1.778 40.207 38.460 -0.051 0.000 1.271 16 Y HN 0.423 nan 8.280 nan 0.000 0.467 17 R N 1.270 121.835 120.500 0.110 0.000 2.562 17 R HA 0.755 5.095 4.340 -0.000 0.000 0.298 17 R C -1.504 174.840 176.300 0.073 0.000 0.961 17 R CA -0.635 55.508 56.100 0.071 0.000 0.881 17 R CB 1.334 31.663 30.300 0.048 0.000 1.159 17 R HN 0.790 nan 8.270 nan 0.000 0.450 18 c N 0.574 119.206 118.600 0.054 0.000 2.802 18 c HA 0.816 5.386 4.570 -0.000 0.000 0.307 18 c C -0.008 174.099 174.090 0.029 0.000 1.222 18 c CA -0.744 55.607 56.329 0.037 0.000 1.580 18 c CB 2.166 44.687 42.510 0.018 0.000 2.119 18 c HN 0.907 nan 8.230 nan 0.000 0.479 19 T N -1.191 113.375 114.554 0.020 0.000 2.916 19 T HA 0.413 4.763 4.350 -0.000 0.000 0.305 19 T C 0.427 175.132 174.700 0.007 0.000 1.119 19 T CA -0.781 61.328 62.100 0.016 0.000 1.008 19 T CB 1.650 70.528 68.868 0.017 0.000 1.129 19 T HN 0.630 nan 8.240 nan 0.000 0.480 20 K N 0.943 121.346 120.400 0.005 0.000 2.032 20 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 20 K C 2.468 179.068 176.600 -0.001 0.000 1.048 20 K CA 1.547 57.834 56.287 -0.000 0.000 0.927 20 K CB -0.562 31.937 32.500 -0.002 0.000 0.712 20 K HN 0.739 nan 8.250 nan 0.000 0.441 21 A N 0.972 123.793 122.820 0.002 0.000 1.969 21 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 21 A C 1.906 179.492 177.584 0.003 0.000 1.169 21 A CA 1.802 53.840 52.037 0.002 0.000 0.635 21 A CB -0.072 18.930 19.000 0.003 0.000 0.810 21 A HN 0.279 nan 8.150 nan 0.000 0.445 22 S N -1.934 113.770 115.700 0.006 0.000 2.578 22 S HA 0.480 4.950 4.470 -0.000 0.000 0.228 22 S C 1.024 175.629 174.600 0.008 0.000 1.022 22 S CA 0.396 58.601 58.200 0.008 0.000 0.967 22 S CB 0.197 63.404 63.200 0.012 0.000 0.914 22 S HN 1.695 nan 8.310 nan 0.000 0.515 23 G N 1.081 109.884 108.800 0.005 0.000 2.642 23 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.231 23 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.231 23 G C -0.306 174.601 174.900 0.012 0.000 1.338 23 G CA -0.469 44.630 45.100 -0.001 0.000 0.883 23 G HN 0.565 nan 8.290 nan 0.000 0.570 24 c N 0.202 118.806 118.600 0.007 0.000 2.330 24 c HA 0.757 5.327 4.570 -0.000 0.000 0.344 24 c C 0.509 174.669 174.090 0.116 0.000 1.273 24 c CA -0.377 55.982 56.329 0.049 0.000 1.879 24 c CB 0.838 43.333 42.510 -0.026 0.000 2.376 24 c HN 0.708 nan 8.230 nan 0.000 0.534 25 K N 2.116 122.608 120.400 0.155 0.000 2.323 25 K HA 0.368 4.688 4.320 -0.000 0.000 0.259 25 K C -0.281 176.402 176.600 0.139 0.000 0.947 25 K CA -0.262 56.105 56.287 0.135 0.000 0.819 25 K CB 0.904 33.442 32.500 0.063 0.000 1.109 25 K HN 0.546 nan 8.250 nan 0.000 0.429 26 K N 2.513 122.976 120.400 0.106 0.000 2.298 26 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 26 K C -0.572 175.921 176.600 -0.179 0.000 1.032 26 K CA -0.222 55.959 56.287 -0.177 0.000 0.958 26 K CB 0.578 33.018 32.500 -0.100 0.000 0.978 26 K HN 0.467 nan 8.250 nan 0.000 0.472 27 Q N 1.924 121.553 119.800 -0.285 0.000 2.377 27 Q HA 0.272 4.612 4.340 -0.000 0.000 0.271 27 Q C -0.855 175.009 176.000 -0.227 0.000 1.077 27 Q CA -0.834 54.854 55.803 -0.192 0.000 0.820 27 Q CB 2.104 30.749 28.738 -0.154 0.000 1.347 27 Q HN 0.537 nan 8.270 nan 0.000 0.444 28 T N 2.284 116.735 114.554 -0.173 0.000 2.799 28 T HA 0.491 4.841 4.350 -0.000 0.000 0.286 28 T C -0.389 174.153 174.700 -0.262 0.000 0.973 28 T CA -0.385 61.571 62.100 -0.240 0.000 1.035 28 T CB 0.361 69.119 68.868 -0.183 0.000 0.932 28 T HN 0.450 nan 8.240 nan 0.000 0.469 29 N N 0.610 119.068 118.700 -0.404 0.000 2.455 29 N HA 0.622 5.362 4.740 -0.000 0.000 0.278 29 N C -1.725 173.427 175.510 -0.597 0.000 1.291 29 N CA -0.699 52.162 53.050 -0.315 0.000 0.780 29 N CB 1.675 40.057 38.487 -0.174 0.000 1.520 29 N HN 0.491 nan 8.380 nan 0.000 0.486 30 Y N 0.086 120.326 120.300 -0.101 0.000 2.562 30 Y HA 0.586 5.136 4.550 -0.000 0.000 0.343 30 Y C -0.417 175.410 175.900 -0.123 0.000 1.025 30 Y CA -0.825 57.194 58.100 -0.135 0.000 1.082 30 Y CB 1.323 39.648 38.460 -0.225 0.000 1.264 30 Y HN 0.163 nan 8.280 nan 0.000 0.478 31 I N 2.147 122.742 120.570 0.041 0.000 2.493 31 I HA 0.468 4.638 4.170 -0.000 0.000 0.298 31 I C -1.039 175.130 176.117 0.087 0.000 0.998 31 I CA -0.849 60.465 61.300 0.023 0.000 1.137 31 I CB 1.710 39.700 38.000 -0.017 0.000 1.310 31 I HN 0.336 nan 8.210 nan 0.000 0.445 32 V N 5.633 125.654 119.914 0.178 0.000 2.638 32 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 32 V C -0.011 176.280 176.094 0.329 0.000 1.052 32 V CA -0.490 62.041 62.300 0.386 0.000 0.885 32 V CB 1.897 33.927 31.823 0.346 0.000 0.999 32 V HN 0.895 nan 8.190 nan 0.000 0.424 33 A N 4.320 127.400 122.820 0.434 0.000 2.407 33 A HA 0.432 4.752 4.320 -0.000 0.000 0.248 33 A C 0.214 177.936 177.584 0.231 0.000 1.082 33 A CA 0.148 52.264 52.037 0.132 0.000 0.785 33 A CB 0.143 19.016 19.000 -0.210 0.000 1.020 33 A HN 1.083 nan 8.150 nan 0.000 0.489 34 D N 0.873 121.300 120.400 0.045 0.000 2.370 34 D HA 0.267 4.907 4.640 -0.000 0.000 0.235 34 D C 1.338 177.852 176.300 0.356 0.000 1.228 34 D CA 0.906 55.047 54.000 0.236 0.000 0.884 34 D CB 0.606 41.455 40.800 0.081 0.000 1.201 34 D HN 0.573 nan 8.370 nan 0.000 0.456 35 A N 2.150 125.148 122.820 0.298 0.000 1.877 35 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 35 A C 2.168 179.833 177.584 0.135 0.000 1.186 35 A CA 1.936 54.060 52.037 0.144 0.000 0.620 35 A CB -1.454 17.575 19.000 0.048 0.000 0.822 35 A HN 0.707 nan 8.150 nan 0.000 0.443 36 G N 0.115 108.983 108.800 0.113 0.000 2.469 36 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 36 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 36 G C 1.446 176.387 174.900 0.069 0.000 1.150 36 G CA 1.259 46.410 45.100 0.085 0.000 0.763 36 G HN 0.509 nan 8.290 nan 0.000 0.561 37 I N -0.027 120.579 120.570 0.061 0.000 2.756 37 I HA -0.098 4.072 4.170 -0.000 0.000 0.262 37 I C 2.249 178.323 176.117 -0.070 0.000 1.225 37 I CA 0.650 61.931 61.300 -0.031 0.000 1.472 37 I CB -0.185 37.757 38.000 -0.096 0.000 1.094 37 I HN 0.149 nan 8.210 nan 0.000 0.454 38 H N 0.845 119.871 119.070 -0.073 0.000 2.495 38 H HA 0.165 4.721 4.556 -0.000 0.000 0.287 38 H C 1.001 176.284 175.328 -0.075 0.000 1.033 38 H CA 0.786 56.786 56.048 -0.081 0.000 1.307 38 H CB -0.076 29.671 29.762 -0.025 0.000 1.401 38 H HN 0.320 nan 8.280 nan 0.000 0.555 39 G N 0.319 109.152 108.800 0.055 0.000 3.439 39 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 39 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 39 G C -0.678 174.219 174.900 -0.006 0.000 1.075 39 G CA -0.475 44.633 45.100 0.013 0.000 0.926 39 G HN 0.231 nan 8.290 nan 0.000 0.485 40 I N 2.723 123.287 120.570 -0.011 0.000 2.390 40 I HA 0.538 4.708 4.170 -0.000 0.000 0.283 40 I C 0.609 176.736 176.117 0.018 0.000 1.016 40 I CA -0.534 60.744 61.300 -0.038 0.000 1.151 40 I CB 1.453 39.397 38.000 -0.094 0.000 1.293 40 I HN 0.465 nan 8.210 nan 0.000 0.458 41 R N 4.036 124.541 120.500 0.008 0.000 2.837 41 R HA 0.499 4.839 4.340 -0.000 0.000 0.271 41 R C -0.800 175.517 176.300 0.028 0.000 0.993 41 R CA -0.729 55.388 56.100 0.027 0.000 0.931 41 R CB 2.273 32.583 30.300 0.015 0.000 1.206 41 R HN 0.502 nan 8.270 nan 0.000 0.474 42 Q N 1.100 120.920 119.800 0.034 0.000 2.316 42 Q HA 0.205 4.545 4.340 -0.000 0.000 0.215 42 Q C 0.369 176.379 176.000 0.016 0.000 1.020 42 Q CA -0.666 55.154 55.803 0.028 0.000 0.970 42 Q CB 0.778 29.533 28.738 0.029 0.000 1.187 42 Q HN 0.176 nan 8.270 nan 0.000 0.546 43 K N 1.191 121.599 120.400 0.012 0.000 2.366 43 K HA -0.056 4.264 4.320 -0.000 0.000 0.198 43 K C 0.853 177.458 176.600 0.008 0.000 1.044 43 K CA 0.522 56.813 56.287 0.007 0.000 0.973 43 K CB -0.092 32.411 32.500 0.005 0.000 0.767 43 K HN 0.599 nan 8.250 nan 0.000 0.475 44 N N -0.228 118.479 118.700 0.010 0.000 2.322 44 N HA 0.020 4.760 4.740 -0.000 0.000 0.216 44 N C 0.998 176.515 175.510 0.012 0.000 1.144 44 N CA 0.680 53.736 53.050 0.010 0.000 0.830 44 N CB 0.090 38.584 38.487 0.011 0.000 1.034 44 N HN 0.144 nan 8.380 nan 0.000 0.484 45 G N -0.898 107.909 108.800 0.012 0.000 2.270 45 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.268 45 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.268 45 G C 0.476 175.388 174.900 0.019 0.000 0.982 45 G CA 0.570 45.678 45.100 0.013 0.000 0.628 45 G HN 0.897 nan 8.290 nan 0.000 0.544 46 A N 0.238 123.071 122.820 0.022 0.000 2.429 46 A HA 0.626 4.946 4.320 -0.000 0.000 0.242 46 A C 1.217 178.823 177.584 0.037 0.000 1.088 46 A CA 1.112 53.165 52.037 0.027 0.000 0.784 46 A CB 0.188 19.203 19.000 0.026 0.000 1.038 46 A HN 1.771 nan 8.150 nan 0.000 0.501 47 G N -1.775 107.052 108.800 0.045 0.000 2.502 47 G HA2 0.405 4.365 3.960 -0.000 0.000 0.305 47 G HA3 0.405 4.365 3.960 -0.000 0.000 0.305 47 G C 0.208 175.156 174.900 0.080 0.000 1.190 47 G CA -0.114 45.025 45.100 0.064 0.000 0.933 47 G HN 0.810 nan 8.290 nan 0.000 0.503 48 c N 0.135 118.812 118.600 0.128 0.000 2.688 48 c HA 0.680 5.250 4.570 -0.000 0.000 0.297 48 c C 1.187 175.337 174.090 0.100 0.000 1.308 48 c CA 0.230 56.647 56.329 0.146 0.000 1.726 48 c CB -1.529 41.153 42.510 0.287 0.000 1.982 48 c HN 1.244 nan 8.230 nan 0.000 0.604 49 G N 0.466 109.320 108.800 0.091 0.000 2.317 49 G HA2 0.169 4.129 3.960 -0.000 0.000 0.445 49 G HA3 0.169 4.129 3.960 -0.000 0.000 0.445 49 G C -2.093 172.864 174.900 0.095 0.000 1.486 49 G CA -0.745 44.387 45.100 0.053 0.000 0.991 49 G HN 0.033 nan 8.290 nan 0.000 0.660 50 D N -0.589 119.861 120.400 0.082 0.000 2.217 50 D HA 0.442 5.082 4.640 -0.000 0.000 0.248 50 D C 0.067 176.463 176.300 0.158 0.000 1.008 50 D CA -0.150 53.928 54.000 0.130 0.000 0.914 50 D CB 1.496 42.365 40.800 0.116 0.000 1.182 50 D HN 0.561 nan 8.370 nan 0.000 0.451 51 W N 1.406 122.718 121.300 0.019 0.000 2.343 51 W HA 0.262 4.922 4.660 0.000 0.000 0.337 51 W C 1.315 177.823 176.519 -0.017 0.000 1.320 51 W CA 1.498 58.842 57.345 -0.001 0.000 1.290 51 W CB 0.213 29.649 29.460 -0.041 0.000 1.206 51 W HN 0.649 nan 8.180 nan 0.000 0.565 52 G N 2.599 110.980 108.800 -0.699 0.000 2.175 52 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 52 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 52 G C -0.056 174.682 174.900 -0.269 0.000 0.982 52 G CA 0.236 44.946 45.100 -0.651 0.000 0.641 52 G HN 0.682 nan 8.290 nan 0.000 0.527 53 Q N 0.373 120.072 119.800 -0.167 0.000 2.458 53 Q HA 0.556 4.896 4.340 -0.000 0.000 0.282 53 Q C -0.139 175.798 176.000 -0.106 0.000 1.106 53 Q CA -0.769 54.976 55.803 -0.096 0.000 0.814 53 Q CB 1.409 30.125 28.738 -0.036 0.000 1.425 53 Q HN 0.486 nan 8.270 nan 0.000 0.437 54 K N 1.099 121.440 120.400 -0.098 0.000 2.107 54 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 54 K C -2.331 174.189 176.600 -0.135 0.000 1.012 54 K CA -1.680 54.532 56.287 -0.125 0.000 0.920 54 K CB 0.043 32.476 32.500 -0.112 0.000 1.033 54 K HN 0.324 nan 8.250 nan 0.000 0.478 55 P HA -0.116 nan 4.420 nan 0.000 0.271 55 P C -0.613 176.618 177.300 -0.114 0.000 1.244 55 P CA -0.301 62.667 63.100 -0.219 0.000 0.793 55 P CB 0.289 31.742 31.700 -0.412 0.000 0.984 56 N N 0.525 119.186 118.700 -0.066 0.000 2.374 56 N HA -0.102 4.638 4.740 -0.000 0.000 0.269 56 N C 1.323 176.811 175.510 -0.038 0.000 1.310 56 N CA 0.241 53.274 53.050 -0.028 0.000 0.877 56 N CB 0.446 38.935 38.487 0.004 0.000 1.096 56 N HN 0.337 nan 8.380 nan 0.000 0.484 57 A N 3.281 126.081 122.820 -0.033 0.000 1.972 57 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 57 A C 2.185 179.756 177.584 -0.021 0.000 1.169 57 A CA 2.139 54.156 52.037 -0.032 0.000 0.635 57 A CB -0.687 18.297 19.000 -0.027 0.000 0.810 57 A HN 0.842 nan 8.150 nan 0.000 0.446 58 T N -2.861 111.686 114.554 -0.012 0.000 2.896 58 T HA 0.228 4.578 4.350 -0.000 0.000 0.263 58 T C 1.848 176.546 174.700 -0.003 0.000 1.050 58 T CA 1.492 63.588 62.100 -0.006 0.000 1.140 58 T CB -0.344 68.524 68.868 -0.001 0.000 0.877 58 T HN 0.486 nan 8.240 nan 0.000 0.457 59 A N 0.065 122.885 122.820 0.000 0.000 2.072 59 A HA 0.293 4.612 4.320 -0.000 0.000 0.216 59 A C 1.496 179.082 177.584 0.004 0.000 1.156 59 A CA 0.558 52.601 52.037 0.010 0.000 0.701 59 A CB -0.390 18.625 19.000 0.025 0.000 0.816 59 A HN 0.679 nan 8.150 nan 0.000 0.458 60 c N 0.217 118.806 118.600 -0.017 0.000 3.414 60 c HA 0.356 4.926 4.570 -0.000 0.000 0.208 60 c C -1.561 172.503 174.090 -0.042 0.000 1.422 60 c CA -0.864 55.444 56.329 -0.035 0.000 1.437 60 c CB 0.456 42.917 42.510 -0.081 0.000 1.850 60 c HN 0.437 nan 8.230 nan 0.000 0.481 61 P HA -0.072 nan 4.420 nan 0.000 0.217 61 P C -0.009 177.272 177.300 -0.031 0.000 1.151 61 P CA 1.701 64.785 63.100 -0.027 0.000 0.828 61 P CB 0.289 31.978 31.700 -0.018 0.000 0.788 62 D N -3.076 117.307 120.400 -0.027 0.000 2.579 62 D HA 0.151 4.791 4.640 -0.000 0.000 0.257 62 D C 0.849 177.136 176.300 -0.022 0.000 1.176 62 D CA -0.916 53.068 54.000 -0.026 0.000 0.914 62 D CB 0.731 41.520 40.800 -0.018 0.000 1.431 62 D HN -0.210 nan 8.370 nan 0.000 0.454 63 E N 0.027 120.216 120.200 -0.019 0.000 2.097 63 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 63 E C 1.852 178.459 176.600 0.013 0.000 1.000 63 E CA 1.703 58.100 56.400 -0.005 0.000 0.804 63 E CB -0.200 29.497 29.700 -0.005 0.000 0.740 63 E HN 0.527 nan 8.360 nan 0.000 0.454 64 A N 0.170 122.994 122.820 0.007 0.000 1.898 64 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 64 A C 2.371 179.963 177.584 0.015 0.000 1.181 64 A CA 1.613 53.656 52.037 0.011 0.000 0.620 64 A CB -0.516 18.486 19.000 0.004 0.000 0.819 64 A HN 0.260 nan 8.150 nan 0.000 0.442 65 S N -1.181 114.524 115.700 0.009 0.000 2.356 65 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 65 S C 2.031 176.644 174.600 0.022 0.000 1.032 65 S CA 1.288 59.493 58.200 0.010 0.000 1.005 65 S CB -0.804 62.396 63.200 0.001 0.000 0.867 65 S HN 0.729 nan 8.310 nan 0.000 0.449 66 c N 1.717 120.331 118.600 0.024 0.000 2.413 66 c HA -0.083 4.487 4.570 -0.000 0.000 0.278 66 c C 3.031 177.178 174.090 0.096 0.000 1.224 66 c CA 0.965 57.328 56.329 0.056 0.000 1.732 66 c CB -1.485 41.047 42.510 0.036 0.000 2.050 66 c HN 0.623 nan 8.230 nan 0.000 0.463 67 A N -0.139 122.730 122.820 0.082 0.000 1.948 67 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 67 A C 2.226 179.834 177.584 0.040 0.000 1.177 67 A CA 2.346 54.426 52.037 0.071 0.000 0.636 67 A CB -0.707 18.320 19.000 0.046 0.000 0.815 67 A HN 0.802 nan 8.150 nan 0.000 0.449 68 K N -0.819 119.599 120.400 0.030 0.000 2.007 68 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 68 K C 1.376 177.988 176.600 0.019 0.000 1.047 68 K CA 1.362 57.659 56.287 0.017 0.000 0.937 68 K CB -0.187 32.321 32.500 0.012 0.000 0.718 68 K HN 0.381 nan 8.250 nan 0.000 0.438 69 N N -0.015 118.703 118.700 0.030 0.000 2.494 69 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 69 N C -0.400 175.137 175.510 0.044 0.000 1.076 69 N CA 0.455 53.523 53.050 0.031 0.000 0.908 69 N CB -0.082 38.425 38.487 0.032 0.000 0.967 69 N HN 0.140 nan 8.380 nan 0.000 0.449 70 c N 2.474 121.113 118.600 0.065 0.000 2.271 70 c HA 0.480 5.050 4.570 -0.000 0.000 0.323 70 c C -0.071 174.021 174.090 0.004 0.000 1.245 70 c CA -1.196 55.178 56.329 0.076 0.000 1.548 70 c CB -0.224 42.412 42.510 0.210 0.000 2.214 70 c HN 0.098 nan 8.230 nan 0.000 0.477 71 I N 3.828 124.384 120.570 -0.024 0.000 2.437 71 I HA 0.501 4.671 4.170 -0.000 0.000 0.298 71 I C -0.045 176.011 176.117 -0.101 0.000 0.984 71 I CA -0.976 60.283 61.300 -0.067 0.000 1.214 71 I CB 1.197 39.166 38.000 -0.050 0.000 1.365 71 I HN 0.566 nan 8.210 nan 0.000 0.469 72 L N 4.455 125.580 121.223 -0.163 0.000 2.325 72 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 72 L C -0.132 176.631 176.870 -0.179 0.000 1.004 72 L CA -0.001 54.720 54.840 -0.199 0.000 0.823 72 L CB 1.359 43.220 42.059 -0.330 0.000 1.236 72 L HN 0.570 nan 8.230 nan 0.000 0.415 73 S N 2.943 118.602 115.700 -0.070 0.000 2.537 73 S HA 0.549 5.019 4.470 -0.000 0.000 0.275 73 S C 0.337 174.984 174.600 0.078 0.000 1.272 73 S CA -0.358 57.831 58.200 -0.019 0.000 1.050 73 S CB 1.391 64.590 63.200 -0.003 0.000 0.961 73 S HN 0.846 nan 8.310 nan 0.000 0.496 74 G N 1.978 110.846 108.800 0.113 0.000 2.503 74 G HA2 0.473 4.433 3.960 -0.000 0.000 0.257 74 G HA3 0.473 4.433 3.960 -0.000 0.000 0.257 74 G C -0.583 174.419 174.900 0.170 0.000 1.214 74 G CA -0.568 44.726 45.100 0.323 0.000 0.839 74 G HN 0.602 nan 8.290 nan 0.000 0.559 75 M N 2.034 121.716 119.600 0.136 0.000 2.167 75 M HA 0.231 4.711 4.480 -0.000 0.000 0.333 75 M C -0.658 175.671 176.300 0.048 0.000 1.030 75 M CA -0.873 54.364 55.300 -0.106 0.000 0.963 75 M CB 1.821 34.031 32.600 -0.648 0.000 1.589 75 M HN 0.722 nan 8.290 nan 0.000 0.431 76 D N 1.258 121.687 120.400 0.049 0.000 2.478 76 D HA 0.285 4.925 4.640 -0.000 0.000 0.269 76 D C 0.643 177.049 176.300 0.176 0.000 1.232 76 D CA -0.689 53.370 54.000 0.099 0.000 1.059 76 D CB 0.348 41.180 40.800 0.054 0.000 1.104 76 D HN 0.398 nan 8.370 nan 0.000 0.566 77 S N -0.529 115.247 115.700 0.127 0.000 2.372 77 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 77 S C 1.512 176.179 174.600 0.111 0.000 1.044 77 S CA 1.428 59.699 58.200 0.119 0.000 1.050 77 S CB -0.491 62.741 63.200 0.053 0.000 0.901 77 S HN 0.463 nan 8.310 nan 0.000 0.447 78 N N 1.353 120.091 118.700 0.064 0.000 2.270 78 N HA 0.085 4.824 4.740 -0.000 0.000 0.181 78 N C 1.759 177.281 175.510 0.021 0.000 1.016 78 N CA 1.057 54.130 53.050 0.038 0.000 0.870 78 N CB -0.599 37.900 38.487 0.020 0.000 0.979 78 N HN 0.413 nan 8.380 nan 0.000 0.431 79 A N 0.062 122.882 122.820 -0.001 0.000 1.902 79 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 79 A C 1.946 179.440 177.584 -0.150 0.000 1.181 79 A CA 1.041 53.020 52.037 -0.095 0.000 0.623 79 A CB -0.833 18.075 19.000 -0.154 0.000 0.818 79 A HN 0.267 nan 8.150 nan 0.000 0.443 80 Y N -0.036 120.218 120.300 -0.077 0.000 2.114 80 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 80 Y C 2.494 178.363 175.900 -0.051 0.000 1.143 80 Y CA 2.172 60.227 58.100 -0.076 0.000 1.135 80 Y CB -0.261 38.165 38.460 -0.057 0.000 0.980 80 Y HN 0.173 nan 8.280 nan 0.000 0.499 81 K N 0.321 120.798 120.400 0.127 0.000 2.044 81 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 81 K C 1.431 178.043 176.600 0.020 0.000 1.049 81 K CA 1.795 58.120 56.287 0.063 0.000 0.927 81 K CB -0.465 32.063 32.500 0.047 0.000 0.713 81 K HN 0.231 nan 8.250 nan 0.000 0.443 82 N N -0.148 118.548 118.700 -0.006 0.000 2.550 82 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 82 N C 0.970 176.450 175.510 -0.049 0.000 1.110 82 N CA 0.965 53.998 53.050 -0.027 0.000 0.912 82 N CB 0.061 38.527 38.487 -0.034 0.000 0.968 82 N HN 0.223 nan 8.380 nan 0.000 0.448 83 A N -0.477 122.303 122.820 -0.065 0.000 2.238 83 A HA 0.476 4.796 4.320 -0.000 0.000 0.210 83 A C 1.442 178.995 177.584 -0.051 0.000 1.179 83 A CA 0.640 52.622 52.037 -0.091 0.000 0.827 83 A CB -0.034 18.861 19.000 -0.175 0.000 0.856 83 A HN 0.246 nan 8.150 nan 0.000 0.488 84 G N -1.006 107.785 108.800 -0.016 0.000 2.134 84 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 84 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 84 G C -0.128 174.791 174.900 0.032 0.000 0.993 84 G CA 0.110 45.209 45.100 -0.000 0.000 0.669 84 G HN 0.410 nan 8.290 nan 0.000 0.519 85 I N 1.807 122.417 120.570 0.068 0.000 2.433 85 I HA 0.699 4.869 4.170 -0.000 0.000 0.292 85 I C 0.271 176.445 176.117 0.096 0.000 1.001 85 I CA -0.268 61.097 61.300 0.109 0.000 1.119 85 I CB 2.286 40.418 38.000 0.220 0.000 1.289 85 I HN 0.273 nan 8.210 nan 0.000 0.438 86 T N 0.662 115.251 114.554 0.058 0.000 2.932 86 T HA 0.737 5.087 4.350 -0.000 0.000 0.318 86 T C -0.538 174.172 174.700 0.016 0.000 1.265 86 T CA -0.889 61.230 62.100 0.032 0.000 1.036 86 T CB 1.873 70.758 68.868 0.029 0.000 1.209 86 T HN 0.623 nan 8.240 nan 0.000 0.484 87 T N -2.026 112.526 114.554 -0.004 0.000 2.883 87 T HA 0.850 5.200 4.350 -0.000 0.000 0.296 87 T C -0.770 173.924 174.700 -0.010 0.000 1.117 87 T CA -0.934 61.161 62.100 -0.008 0.000 1.006 87 T CB 1.942 70.790 68.868 -0.032 0.000 1.191 87 T HN 1.148 nan 8.240 nan 0.000 0.508 88 S N 0.010 115.705 115.700 -0.008 0.000 2.652 88 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 88 S C 0.715 175.312 174.600 -0.005 0.000 1.172 88 S CA 0.631 58.828 58.200 -0.006 0.000 1.009 88 S CB 0.384 63.586 63.200 0.003 0.000 1.094 88 S HN 2.265 nan 8.310 nan 0.000 0.471 89 G N 5.329 114.120 108.800 -0.015 0.000 2.651 89 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.315 89 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.315 89 G C 0.321 175.215 174.900 -0.011 0.000 1.258 89 G CA 0.909 46.005 45.100 -0.007 0.000 1.002 89 G HN 1.577 nan 8.290 nan 0.000 0.551 90 N N 0.930 119.650 118.700 0.033 0.000 2.295 90 N HA 0.259 4.999 4.740 -0.000 0.000 0.221 90 N C 0.292 175.834 175.510 0.055 0.000 1.129 90 N CA 0.498 53.577 53.050 0.048 0.000 0.836 90 N CB 0.397 38.990 38.487 0.175 0.000 1.040 90 N HN 0.721 nan 8.380 nan 0.000 0.494 91 K N 0.150 120.572 120.400 0.037 0.000 2.156 91 K HA 0.490 4.810 4.320 -0.000 0.000 0.254 91 K C -1.350 175.277 176.600 0.046 0.000 0.950 91 K CA -1.000 55.316 56.287 0.048 0.000 0.849 91 K CB 1.787 34.306 32.500 0.032 0.000 1.100 91 K HN 0.111 nan 8.250 nan 0.000 0.434 92 L N 2.002 123.273 121.223 0.080 0.000 2.406 92 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 92 L C -1.252 175.676 176.870 0.097 0.000 0.980 92 L CA -0.351 54.541 54.840 0.087 0.000 0.831 92 L CB 1.662 43.790 42.059 0.114 0.000 1.253 92 L HN 0.611 nan 8.230 nan 0.000 0.406 93 R N 5.709 126.248 120.500 0.065 0.000 2.343 93 R HA 0.729 5.069 4.340 -0.000 0.000 0.320 93 R C -1.893 174.443 176.300 0.061 0.000 0.956 93 R CA -0.629 55.499 56.100 0.047 0.000 0.836 93 R CB 1.037 31.352 30.300 0.024 0.000 1.151 93 R HN 0.816 nan 8.270 nan 0.000 0.450 94 L N 4.728 125.992 121.223 0.067 0.000 2.305 94 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 94 L C -0.275 176.619 176.870 0.039 0.000 1.013 94 L CA -0.771 54.113 54.840 0.073 0.000 0.819 94 L CB 1.945 44.086 42.059 0.135 0.000 1.227 94 L HN 0.585 nan 8.230 nan 0.000 0.417 95 Q N 1.644 121.455 119.800 0.018 0.000 2.274 95 Q HA 0.209 4.549 4.340 -0.000 0.000 0.260 95 Q C 0.059 176.039 176.000 -0.033 0.000 0.974 95 Q CA -0.595 55.207 55.803 -0.003 0.000 0.876 95 Q CB 2.740 31.476 28.738 -0.004 0.000 1.297 95 Q HN 0.450 nan 8.270 nan 0.000 0.446 96 Q N 1.681 121.444 119.800 -0.062 0.000 2.269 96 Q HA 0.108 4.448 4.340 -0.000 0.000 0.201 96 Q C -0.642 175.249 176.000 -0.181 0.000 0.946 96 Q CA 1.144 56.852 55.803 -0.158 0.000 0.877 96 Q CB 0.531 29.143 28.738 -0.210 0.000 0.963 96 Q HN 0.580 nan 8.270 nan 0.000 0.472 97 L N 0.198 121.366 121.223 -0.092 0.000 2.434 97 L HA 0.521 4.861 4.340 -0.000 0.000 0.260 97 L C -1.131 175.721 176.870 -0.031 0.000 0.983 97 L CA -0.711 54.089 54.840 -0.066 0.000 0.820 97 L CB 2.442 44.489 42.059 -0.020 0.000 1.361 97 L HN -0.053 nan 8.230 nan 0.000 0.410 98 I N 2.546 123.101 120.570 -0.025 0.000 2.569 98 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 98 I C -0.548 175.566 176.117 -0.005 0.000 1.088 98 I CA -0.619 60.673 61.300 -0.013 0.000 1.047 98 I CB 1.907 39.897 38.000 -0.018 0.000 1.237 98 I HN 0.697 nan 8.210 nan 0.000 0.421 99 N N 6.132 124.833 118.700 0.002 0.000 2.702 99 N HA -0.254 4.486 4.740 -0.000 0.000 0.255 99 N C 0.228 175.745 175.510 0.011 0.000 0.983 99 N CA 0.846 53.899 53.050 0.006 0.000 0.768 99 N CB -0.996 37.493 38.487 0.003 0.000 0.918 99 N HN 0.732 nan 8.380 nan 0.000 0.540 100 N N -1.922 116.789 118.700 0.019 0.000 2.800 100 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 100 N C -0.627 174.901 175.510 0.030 0.000 1.078 100 N CA 1.016 54.085 53.050 0.031 0.000 0.804 100 N CB -0.874 37.630 38.487 0.029 0.000 1.135 100 N HN 0.694 nan 8.380 nan 0.000 0.565 101 Q N 0.405 120.212 119.800 0.012 0.000 2.322 101 Q HA 0.408 4.748 4.340 -0.000 0.000 0.265 101 Q C 0.008 175.992 176.000 -0.027 0.000 0.985 101 Q CA -0.552 55.251 55.803 0.000 0.000 0.849 101 Q CB 1.960 30.692 28.738 -0.010 0.000 1.274 101 Q HN 0.218 nan 8.270 nan 0.000 0.449 102 L N 5.255 126.462 121.223 -0.027 0.000 2.565 102 L HA 0.009 4.349 4.340 -0.000 0.000 0.275 102 L C 0.724 177.521 176.870 -0.122 0.000 1.137 102 L CA 0.115 54.889 54.840 -0.109 0.000 0.915 102 L CB 0.381 42.396 42.059 -0.073 0.000 1.232 102 L HN 0.692 nan 8.230 nan 0.000 0.473 103 V N 0.877 120.707 119.914 -0.140 0.000 3.431 103 V HA 0.043 4.163 4.120 -0.000 0.000 0.253 103 V C 1.406 177.417 176.094 -0.138 0.000 1.184 103 V CA 0.465 62.695 62.300 -0.117 0.000 1.104 103 V CB -0.060 31.709 31.823 -0.089 0.000 0.799 103 V HN 0.926 nan 8.190 nan 0.000 0.462 104 S N 2.897 118.488 115.700 -0.183 0.000 3.298 104 S HA -0.104 4.366 4.470 -0.000 0.000 0.273 104 S C -1.315 173.230 174.600 -0.092 0.000 0.804 104 S CA 0.314 58.420 58.200 -0.157 0.000 1.369 104 S CB -1.075 61.993 63.200 -0.220 0.000 0.993 104 S HN 0.791 nan 8.310 nan 0.000 0.449 105 P HA 0.204 nan 4.420 nan 0.000 0.269 105 P C -0.287 176.975 177.300 -0.063 0.000 1.209 105 P CA -0.103 62.961 63.100 -0.061 0.000 0.776 105 P CB 0.525 32.209 31.700 -0.025 0.000 0.876 106 R N 1.898 122.314 120.500 -0.140 0.000 2.476 106 R HA 0.522 4.862 4.340 -0.000 0.000 0.305 106 R C -0.813 175.241 176.300 -0.411 0.000 0.965 106 R CA -0.751 55.207 56.100 -0.236 0.000 0.867 106 R CB 1.335 31.462 30.300 -0.289 0.000 1.176 106 R HN 0.401 nan 8.270 nan 0.000 0.447 107 V N 0.899 120.546 119.914 -0.444 0.000 3.001 107 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 107 V C -1.474 174.246 176.094 -0.623 0.000 1.099 107 V CA -0.906 61.112 62.300 -0.470 0.000 0.989 107 V CB 1.802 33.549 31.823 -0.126 0.000 1.040 107 V HN 0.648 nan 8.190 nan 0.000 0.434 108 Y N 1.518 121.824 120.300 0.010 0.000 2.536 108 Y HA 0.766 5.316 4.550 -0.000 0.000 0.347 108 Y C -0.437 175.465 175.900 0.003 0.000 1.000 108 Y CA -1.311 56.744 58.100 -0.075 0.000 1.051 108 Y CB 1.903 40.235 38.460 -0.212 0.000 1.259 108 Y HN 0.742 nan 8.280 nan 0.000 0.468 109 L N 3.219 124.523 121.223 0.134 0.000 2.265 109 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 109 L C -1.093 175.884 176.870 0.179 0.000 1.058 109 L CA -0.090 54.810 54.840 0.099 0.000 0.809 109 L CB 0.136 42.216 42.059 0.035 0.000 1.179 109 L HN 0.559 nan 8.230 nan 0.000 0.429 110 L N 4.191 125.495 121.223 0.135 0.000 2.379 110 L HA 0.426 4.766 4.340 -0.000 0.000 0.269 110 L C 0.612 177.524 176.870 0.070 0.000 1.084 110 L CA -0.718 54.181 54.840 0.098 0.000 0.802 110 L CB 1.001 43.034 42.059 -0.043 0.000 1.175 110 L HN 0.603 nan 8.230 nan 0.000 0.448 111 E N 0.761 120.992 120.200 0.052 0.000 2.428 111 E HA -0.086 4.264 4.350 -0.000 0.000 0.257 111 E C 0.580 177.239 176.600 0.098 0.000 1.197 111 E CA -0.053 56.378 56.400 0.051 0.000 0.974 111 E CB 0.641 30.361 29.700 0.033 0.000 0.976 111 E HN 0.574 nan 8.360 nan 0.000 0.463 112 E N 1.058 121.317 120.200 0.099 0.000 2.209 112 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 112 E C 1.335 178.038 176.600 0.172 0.000 0.993 112 E CA 1.766 58.279 56.400 0.189 0.000 0.819 112 E CB -0.031 29.733 29.700 0.106 0.000 0.745 112 E HN 0.470 nan 8.360 nan 0.000 0.477 113 N N -0.054 118.687 118.700 0.068 0.000 2.494 113 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 113 N C 0.169 175.670 175.510 -0.014 0.000 1.076 113 N CA 0.791 53.852 53.050 0.019 0.000 0.908 113 N CB 0.132 38.625 38.487 0.010 0.000 0.967 113 N HN 0.020 nan 8.380 nan 0.000 0.449 114 K N -2.071 118.305 120.400 -0.041 0.000 3.500 114 K HA -0.173 4.147 4.320 -0.000 0.000 0.313 114 K C 0.195 176.793 176.600 -0.003 0.000 1.338 114 K CA 1.182 57.398 56.287 -0.119 0.000 0.963 114 K CB -0.753 31.672 32.500 -0.124 0.000 1.267 114 K HN 0.187 nan 8.250 nan 0.000 0.448 115 K N 0.677 121.068 120.400 -0.014 0.000 2.370 115 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 115 K C 0.419 176.948 176.600 -0.118 0.000 1.070 115 K CA 0.624 56.892 56.287 -0.032 0.000 0.998 115 K CB 0.478 32.957 32.500 -0.034 0.000 0.911 115 K HN 0.112 nan 8.250 nan 0.000 0.533 116 K N 0.842 121.172 120.400 -0.117 0.000 2.328 116 K HA 0.313 4.633 4.320 -0.000 0.000 0.246 116 K C -0.416 176.098 176.600 -0.143 0.000 0.955 116 K CA -0.949 55.249 56.287 -0.148 0.000 0.817 116 K CB 0.811 33.282 32.500 -0.049 0.000 1.208 116 K HN -0.232 nan 8.250 nan 0.000 0.432 117 Y N 1.022 121.313 120.300 -0.014 0.000 2.480 117 Y HA 0.012 4.562 4.550 -0.000 0.000 0.338 117 Y C 0.979 176.867 175.900 -0.022 0.000 1.220 117 Y CA -0.176 57.912 58.100 -0.021 0.000 1.430 117 Y CB 0.414 38.847 38.460 -0.044 0.000 1.311 117 Y HN 0.573 nan 8.280 nan 0.000 0.575 118 E N 3.210 123.501 120.200 0.153 0.000 2.159 118 E HA 0.090 4.440 4.350 -0.000 0.000 0.272 118 E C -1.008 175.608 176.600 0.027 0.000 1.138 118 E CA -0.183 56.259 56.400 0.069 0.000 0.915 118 E CB 0.020 29.748 29.700 0.046 0.000 1.028 118 E HN 0.279 nan 8.360 nan 0.000 0.423 119 M N 5.087 124.686 119.600 -0.001 0.000 2.185 119 M HA 0.246 4.726 4.480 -0.000 0.000 0.357 119 M C -0.501 175.612 176.300 -0.311 0.000 1.260 119 M CA -0.256 54.969 55.300 -0.124 0.000 1.124 119 M CB 0.220 32.773 32.600 -0.079 0.000 1.600 119 M HN 0.458 nan 8.290 nan 0.000 0.467 120 L N 4.247 125.245 121.223 -0.375 0.000 2.317 120 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 120 L C 0.076 176.594 176.870 -0.587 0.000 1.024 120 L CA -0.657 53.963 54.840 -0.367 0.000 0.810 120 L CB 1.065 43.043 42.059 -0.136 0.000 1.240 120 L HN 0.549 nan 8.230 nan 0.000 0.427 121 H N 5.322 124.392 119.070 0.001 0.000 2.632 121 H HA 0.253 4.809 4.556 -0.000 0.000 0.258 121 H C 0.498 175.820 175.328 -0.010 0.000 1.278 121 H CA -0.302 55.736 56.048 -0.017 0.000 1.352 121 H CB 1.093 30.855 29.762 -0.000 0.000 1.418 121 H HN 0.600 nan 8.280 nan 0.000 0.513 122 L N 0.577 121.776 121.223 -0.040 0.000 2.446 122 L HA 0.032 4.372 4.340 -0.000 0.000 0.219 122 L C 0.854 177.743 176.870 0.033 0.000 1.116 122 L CA 0.380 55.202 54.840 -0.031 0.000 0.844 122 L CB -0.112 41.727 42.059 -0.367 0.000 0.970 122 L HN 0.261 nan 8.230 nan 0.000 0.457 123 T N 1.097 115.650 114.554 -0.001 0.000 2.905 123 T HA 0.194 4.544 4.350 -0.000 0.000 0.299 123 T C 1.273 176.044 174.700 0.119 0.000 1.024 123 T CA 0.972 63.114 62.100 0.070 0.000 1.151 123 T CB 0.676 69.568 68.868 0.040 0.000 0.987 123 T HN 0.597 nan 8.240 nan 0.000 0.535 124 G N 2.692 111.581 108.800 0.147 0.000 2.162 124 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 124 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 124 G C 0.380 175.355 174.900 0.125 0.000 0.976 124 G CA 0.628 45.792 45.100 0.107 0.000 0.655 124 G HN 1.198 nan 8.290 nan 0.000 0.533 125 T N -3.166 111.512 114.554 0.206 0.000 2.762 125 T HA 0.760 5.110 4.350 -0.000 0.000 0.272 125 T C -0.464 174.381 174.700 0.241 0.000 0.982 125 T CA 0.042 62.258 62.100 0.195 0.000 1.013 125 T CB 2.881 71.870 68.868 0.201 0.000 1.309 125 T HN 0.508 nan 8.240 nan 0.000 0.572 126 E N -0.710 119.603 120.200 0.188 0.000 2.277 126 E HA 0.606 4.956 4.350 -0.000 0.000 0.266 126 E C -2.022 174.734 176.600 0.259 0.000 0.901 126 E CA -1.042 55.434 56.400 0.127 0.000 0.782 126 E CB 1.831 31.542 29.700 0.018 0.000 1.228 126 E HN 0.559 nan 8.360 nan 0.000 0.424 127 F N 1.948 121.942 119.950 0.074 0.000 2.557 127 F HA 0.505 5.032 4.527 0.000 0.000 0.316 127 F C -1.285 174.563 175.800 0.079 0.000 1.141 127 F CA -0.286 57.803 58.000 0.148 0.000 0.922 127 F CB 2.105 41.300 39.000 0.324 0.000 1.194 127 F HN 0.332 nan 8.300 nan 0.000 0.443 128 S N 5.720 121.253 115.700 -0.278 0.000 2.538 128 S HA 0.779 5.249 4.470 -0.000 0.000 0.288 128 S C -1.419 173.108 174.600 -0.122 0.000 1.108 128 S CA -0.490 57.616 58.200 -0.156 0.000 0.971 128 S CB 1.407 64.505 63.200 -0.170 0.000 1.041 128 S HN 0.539 nan 8.310 nan 0.000 0.483 129 F N -0.321 119.525 119.950 -0.173 0.000 2.629 129 F HA 0.807 5.334 4.527 -0.000 0.000 0.316 129 F C -1.077 174.634 175.800 -0.149 0.000 1.081 129 F CA -1.260 56.659 58.000 -0.135 0.000 0.954 129 F CB 0.627 39.611 39.000 -0.028 0.000 1.337 129 F HN 0.223 nan 8.300 nan 0.000 0.474 130 D N 1.119 121.514 120.400 -0.007 0.000 2.192 130 D HA 0.571 5.211 4.640 -0.000 0.000 0.246 130 D C -1.123 175.113 176.300 -0.106 0.000 1.042 130 D CA -0.222 53.673 54.000 -0.176 0.000 0.847 130 D CB 2.240 42.990 40.800 -0.083 0.000 1.186 130 D HN 0.643 nan 8.370 nan 0.000 0.461 131 V N 1.420 121.074 119.914 -0.433 0.000 2.925 131 V HA 0.390 4.510 4.120 -0.000 0.000 0.311 131 V C -1.263 174.612 176.094 -0.365 0.000 1.104 131 V CA -0.668 61.418 62.300 -0.357 0.000 0.954 131 V CB 2.226 33.829 31.823 -0.367 0.000 1.022 131 V HN 0.427 nan 8.190 nan 0.000 0.427 132 E N 5.527 125.598 120.200 -0.215 0.000 2.103 132 E HA 0.353 4.703 4.350 -0.000 0.000 0.254 132 E C 0.318 176.900 176.600 -0.030 0.000 0.940 132 E CA -0.305 56.039 56.400 -0.093 0.000 0.771 132 E CB 1.146 30.802 29.700 -0.073 0.000 1.153 132 E HN 0.609 nan 8.360 nan 0.000 0.428 133 M N 1.074 120.735 119.600 0.102 0.000 2.556 133 M HA 0.003 4.483 4.480 -0.000 0.000 0.245 133 M C 1.615 178.000 176.300 0.140 0.000 1.128 133 M CA 0.521 55.940 55.300 0.198 0.000 1.069 133 M CB -0.060 32.818 32.600 0.462 0.000 1.469 133 M HN 0.473 nan 8.290 nan 0.000 0.494 134 E N 1.920 122.177 120.200 0.095 0.000 2.097 134 E HA -0.189 4.160 4.350 -0.000 0.000 0.196 134 E C 0.639 177.262 176.600 0.039 0.000 1.000 134 E CA 1.244 57.679 56.400 0.057 0.000 0.804 134 E CB 0.107 29.830 29.700 0.039 0.000 0.740 134 E HN 0.397 nan 8.360 nan 0.000 0.454 135 K N 0.293 120.714 120.400 0.035 0.000 2.665 135 K HA 0.183 4.503 4.320 -0.000 0.000 0.214 135 K C -0.246 176.376 176.600 0.037 0.000 1.032 135 K CA 0.008 56.312 56.287 0.028 0.000 1.198 135 K CB 0.085 32.598 32.500 0.022 0.000 0.941 135 K HN 0.047 nan 8.250 nan 0.000 0.491 136 L N 1.946 123.197 121.223 0.046 0.000 2.401 136 L HA 0.361 4.701 4.340 -0.000 0.000 0.263 136 L C -2.417 174.467 176.870 0.023 0.000 1.004 136 L CA -2.304 52.565 54.840 0.048 0.000 0.881 136 L CB 1.192 43.297 42.059 0.077 0.000 1.219 136 L HN -0.067 nan 8.230 nan 0.000 0.441 137 P HA 0.093 nan 4.420 nan 0.000 0.282 137 P C -0.078 177.194 177.300 -0.047 0.000 1.286 137 P CA -0.639 62.446 63.100 -0.025 0.000 0.777 137 P CB 0.515 32.196 31.700 -0.033 0.000 1.184 138 c N -0.779 117.779 118.600 -0.070 0.000 2.702 138 c HA 0.368 4.938 4.570 -0.000 0.000 0.411 138 c C 2.085 176.108 174.090 -0.113 0.000 1.286 138 c CA 1.969 58.242 56.329 -0.095 0.000 1.979 138 c CB -1.178 41.278 42.510 -0.089 0.000 2.728 138 c HN 0.976 nan 8.230 nan 0.000 0.652 139 G N 1.985 110.699 108.800 -0.143 0.000 2.363 139 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.238 139 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.238 139 G C 0.146 174.960 174.900 -0.144 0.000 1.062 139 G CA 0.352 45.364 45.100 -0.147 0.000 0.629 139 G HN 0.550 nan 8.290 nan 0.000 0.514 140 M N 0.539 120.075 119.600 -0.106 0.000 2.227 140 M HA 0.559 5.039 4.480 -0.000 0.000 0.316 140 M C 0.151 176.306 176.300 -0.242 0.000 1.144 140 M CA -0.850 54.392 55.300 -0.095 0.000 1.121 140 M CB 0.966 33.566 32.600 -0.000 0.000 1.440 140 M HN 0.266 nan 8.290 nan 0.000 0.473 141 N N 0.194 118.711 118.700 -0.304 0.000 2.549 141 N HA 0.425 5.165 4.740 -0.000 0.000 0.290 141 N C -1.338 174.169 175.510 -0.006 0.000 1.122 141 N CA -0.127 52.733 53.050 -0.317 0.000 0.885 141 N CB 1.603 39.598 38.487 -0.819 0.000 1.455 141 N HN 0.774 nan 8.380 nan 0.000 0.521 142 G N 1.450 110.367 108.800 0.195 0.000 2.547 142 G HA2 0.648 4.608 3.960 -0.000 0.000 0.327 142 G HA3 0.648 4.608 3.960 -0.000 0.000 0.327 142 G C -0.605 174.699 174.900 0.674 0.000 1.118 142 G CA -0.409 44.948 45.100 0.429 0.000 1.022 142 G HN 0.579 nan 8.290 nan 0.000 0.464 143 A N 2.966 126.188 122.820 0.671 0.000 2.304 143 A HA 0.749 5.069 4.320 -0.000 0.000 0.323 143 A C -0.568 177.286 177.584 0.450 0.000 1.195 143 A CA -0.667 51.738 52.037 0.612 0.000 0.826 143 A CB 1.310 20.636 19.000 0.543 0.000 1.184 143 A HN 0.936 nan 8.150 nan 0.000 0.496 144 L N 4.229 125.657 121.223 0.341 0.000 2.345 144 L HA 0.744 5.084 4.340 -0.000 0.000 0.274 144 L C -1.352 175.624 176.870 0.177 0.000 0.999 144 L CA -0.648 54.115 54.840 -0.129 0.000 0.849 144 L CB 0.636 42.209 42.059 -0.811 0.000 1.220 144 L HN 0.851 nan 8.230 nan 0.000 0.422 145 Y N 3.340 123.599 120.300 -0.068 0.000 2.677 145 Y HA 0.809 5.359 4.550 -0.000 0.000 0.334 145 Y C -1.943 173.913 175.900 -0.073 0.000 1.154 145 Y CA -1.787 56.300 58.100 -0.023 0.000 1.070 145 Y CB 1.157 39.671 38.460 0.090 0.000 1.294 145 Y HN 0.324 nan 8.280 nan 0.000 0.475 146 L N 1.498 122.684 121.223 -0.061 0.000 2.354 146 L HA 0.777 5.117 4.340 -0.000 0.000 0.269 146 L C -0.341 176.487 176.870 -0.070 0.000 1.005 146 L CA -0.559 54.172 54.840 -0.182 0.000 0.819 146 L CB 2.312 44.247 42.059 -0.207 0.000 1.311 146 L HN 0.730 nan 8.230 nan 0.000 0.423 147 S N 0.092 115.697 115.700 -0.158 0.000 2.526 147 S HA 0.300 4.770 4.470 -0.000 0.000 0.293 147 S C -0.564 173.930 174.600 -0.177 0.000 1.092 147 S CA -0.615 57.499 58.200 -0.142 0.000 0.980 147 S CB 1.764 64.837 63.200 -0.213 0.000 1.048 147 S HN 0.598 nan 8.310 nan 0.000 0.483 148 E N 3.193 123.307 120.200 -0.144 0.000 1.979 148 E HA 0.187 4.537 4.350 -0.000 0.000 0.285 148 E C -0.654 175.869 176.600 -0.128 0.000 1.188 148 E CA -0.002 56.326 56.400 -0.120 0.000 1.214 148 E CB 0.039 29.692 29.700 -0.079 0.000 1.210 148 E HN 0.486 nan 8.360 nan 0.000 0.477 149 M N 3.328 122.828 119.600 -0.166 0.000 2.342 149 M HA 0.318 4.798 4.480 -0.000 0.000 0.332 149 M C -2.078 174.199 176.300 -0.038 0.000 1.166 149 M CA -2.088 53.119 55.300 -0.155 0.000 1.086 149 M CB 1.106 33.524 32.600 -0.303 0.000 1.541 149 M HN 0.160 nan 8.290 nan 0.000 0.462 150 P HA -0.054 nan 4.420 nan 0.000 0.267 150 P C -0.563 176.822 177.300 0.142 0.000 1.205 150 P CA 0.224 63.358 63.100 0.057 0.000 0.765 150 P CB 0.600 32.327 31.700 0.045 0.000 0.828 151 Q N 2.665 122.529 119.800 0.106 0.000 2.170 151 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 151 Q C 0.984 176.973 176.000 -0.018 0.000 0.976 151 Q CA 1.705 57.583 55.803 0.125 0.000 0.858 151 Q CB -0.016 28.761 28.738 0.064 0.000 0.907 151 Q HN 0.486 nan 8.270 nan 0.000 0.433 152 D N -2.012 118.369 120.400 -0.032 0.000 2.340 152 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 152 D C 0.976 177.222 176.300 -0.089 0.000 1.081 152 D CA 0.679 54.623 54.000 -0.094 0.000 0.842 152 D CB 0.155 40.931 40.800 -0.040 0.000 0.934 152 D HN 0.392 nan 8.370 nan 0.000 0.511 153 G N -0.093 108.696 108.800 -0.020 0.000 2.168 153 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.263 153 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.263 153 G C 1.160 176.101 174.900 0.068 0.000 0.977 153 G CA 0.477 45.624 45.100 0.079 0.000 0.659 153 G HN 1.430 nan 8.290 nan 0.000 0.533 154 G N -0.894 107.930 108.800 0.041 0.000 2.184 154 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.206 154 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.206 154 G C 0.990 175.905 174.900 0.025 0.000 0.995 154 G CA 1.076 46.197 45.100 0.035 0.000 0.651 154 G HN 0.843 nan 8.290 nan 0.000 0.511 155 K N 0.911 121.321 120.400 0.017 0.000 2.089 155 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 155 K C 2.752 179.356 176.600 0.006 0.000 1.048 155 K CA 2.027 58.320 56.287 0.011 0.000 0.926 155 K CB -0.218 32.282 32.500 -0.000 0.000 0.714 155 K HN 0.671 nan 8.250 nan 0.000 0.448 156 S N -0.214 115.488 115.700 0.003 0.000 2.607 156 S HA -0.062 4.408 4.470 -0.000 0.000 0.224 156 S C 1.630 176.231 174.600 0.003 0.000 0.969 156 S CA 1.252 59.452 58.200 0.001 0.000 0.927 156 S CB -0.249 62.951 63.200 0.000 0.000 0.772 156 S HN 0.407 nan 8.310 nan 0.000 0.533 157 T N -1.971 112.586 114.554 0.006 0.000 3.054 157 T HA 0.273 4.623 4.350 -0.000 0.000 0.259 157 T C 0.687 175.388 174.700 0.002 0.000 1.092 157 T CA 0.444 62.546 62.100 0.003 0.000 1.121 157 T CB -0.101 68.769 68.868 0.003 0.000 0.912 157 T HN 0.379 nan 8.240 nan 0.000 0.489 158 S N -0.692 115.012 115.700 0.006 0.000 2.570 158 S HA 0.569 5.039 4.470 -0.000 0.000 0.270 158 S C 0.279 174.883 174.600 0.007 0.000 1.149 158 S CA -0.809 57.394 58.200 0.006 0.000 0.837 158 S CB 2.019 65.226 63.200 0.011 0.000 1.124 158 S HN 0.136 nan 8.310 nan 0.000 0.465 159 R N 2.004 122.506 120.500 0.005 0.000 2.115 159 R HA 0.195 4.535 4.340 -0.000 0.000 0.226 159 R C 1.089 177.393 176.300 0.007 0.000 1.100 159 R CA 1.960 58.062 56.100 0.003 0.000 0.980 159 R CB -0.418 29.882 30.300 0.001 0.000 0.875 159 R HN 0.645 nan 8.270 nan 0.000 0.445 160 N N -0.415 118.293 118.700 0.013 0.000 2.422 160 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 160 N C -0.298 175.230 175.510 0.030 0.000 1.080 160 N CA 0.396 53.459 53.050 0.021 0.000 0.893 160 N CB 0.311 38.813 38.487 0.026 0.000 0.973 160 N HN 0.047 nan 8.380 nan 0.000 0.456 161 S N 0.568 116.285 115.700 0.028 0.000 2.405 161 S HA 0.249 4.719 4.470 -0.000 0.000 0.291 161 S C 0.867 175.481 174.600 0.023 0.000 1.137 161 S CA -0.300 57.921 58.200 0.035 0.000 1.061 161 S CB 0.564 63.785 63.200 0.035 0.000 1.001 161 S HN 0.062 nan 8.310 nan 0.000 0.507 162 K N 3.393 123.803 120.400 0.017 0.000 2.436 162 K HA 0.342 4.662 4.320 -0.000 0.000 0.198 162 K C 2.135 178.756 176.600 0.035 0.000 1.174 162 K CA 0.616 56.910 56.287 0.011 0.000 0.951 162 K CB 0.001 32.495 32.500 -0.009 0.000 1.040 162 K HN 0.590 nan 8.250 nan 0.000 0.536 163 A N 1.668 124.505 122.820 0.028 0.000 1.841 163 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 163 A C 1.256 178.957 177.584 0.194 0.000 1.199 163 A CA 1.917 54.011 52.037 0.095 0.000 0.621 163 A CB -1.226 17.782 19.000 0.013 0.000 0.835 163 A HN 0.398 nan 8.150 nan 0.000 0.445 164 G N -3.167 105.693 108.800 0.100 0.000 2.741 164 G HA2 0.190 4.150 3.960 -0.000 0.000 0.222 164 G HA3 0.190 4.150 3.960 -0.000 0.000 0.222 164 G C 0.929 175.828 174.900 -0.002 0.000 1.364 164 G CA 0.857 45.982 45.100 0.042 0.000 0.866 164 G HN 1.587 nan 8.290 nan 0.000 0.555 165 A N -1.332 121.356 122.820 -0.220 0.000 1.933 165 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 165 A C 2.110 179.558 177.584 -0.227 0.000 1.175 165 A CA 2.531 54.197 52.037 -0.619 0.000 0.628 165 A CB -0.608 17.668 19.000 -1.207 0.000 0.814 165 A HN 1.591 nan 8.150 nan 0.000 0.444 166 Y N -1.123 119.029 120.300 -0.247 0.000 2.181 166 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 166 Y C 1.279 177.053 175.900 -0.209 0.000 1.179 166 Y CA 2.170 60.128 58.100 -0.236 0.000 1.179 166 Y CB -0.181 38.091 38.460 -0.314 0.000 0.973 166 Y HN 0.412 nan 8.280 nan 0.000 0.519 167 Y N -0.519 119.872 120.300 0.152 0.000 2.607 167 Y HA 0.341 4.891 4.550 -0.000 0.000 0.266 167 Y C 1.367 177.193 175.900 -0.123 0.000 1.178 167 Y CA -0.121 57.906 58.100 -0.122 0.000 1.226 167 Y CB 0.563 38.882 38.460 -0.234 0.000 1.144 167 Y HN 0.138 nan 8.280 nan 0.000 0.528 168 G N 0.323 109.300 108.800 0.294 0.000 2.176 168 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.252 168 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.252 168 G C 0.389 175.534 174.900 0.410 0.000 1.024 168 G CA 0.110 45.511 45.100 0.502 0.000 0.755 168 G HN 0.642 nan 8.290 nan 0.000 0.507 169 A N -1.018 121.969 122.820 0.278 0.000 2.246 169 A HA 0.911 5.231 4.320 -0.000 0.000 0.291 169 A C 1.886 179.591 177.584 0.202 0.000 1.103 169 A CA 0.906 53.060 52.037 0.196 0.000 0.844 169 A CB 0.455 19.523 19.000 0.114 0.000 1.136 169 A HN 2.288 nan 8.150 nan 0.000 0.500 170 G N -2.083 106.808 108.800 0.152 0.000 2.137 170 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.237 170 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.237 170 G C -0.032 174.878 174.900 0.016 0.000 1.002 170 G CA 0.500 45.659 45.100 0.098 0.000 0.702 170 G HN 1.422 nan 8.290 nan 0.000 0.515 171 Y N 0.865 121.133 120.300 -0.053 0.000 2.379 171 Y HA 0.445 4.995 4.550 0.000 0.000 0.337 171 Y C 1.062 176.959 175.900 -0.004 0.000 1.238 171 Y CA -0.028 58.016 58.100 -0.093 0.000 1.405 171 Y CB 0.569 39.074 38.460 0.074 0.000 1.310 171 Y HN 0.958 nan 8.280 nan 0.000 0.569 172 c N 2.773 120.716 118.600 -1.094 0.000 3.295 172 c HA 0.886 5.456 4.570 -0.000 0.000 0.341 172 c C -1.465 172.107 174.090 -0.863 0.000 1.418 172 c CA -0.441 55.478 56.329 -0.682 0.000 1.240 172 c CB 1.314 43.643 42.510 -0.302 0.000 1.562 172 c HN 1.023 nan 8.230 nan 0.000 0.457 173 D N -1.345 118.826 120.400 -0.383 0.000 2.809 173 D HA 0.501 5.141 4.640 -0.000 0.000 0.336 173 D C 0.035 176.217 176.300 -0.198 0.000 1.367 173 D CA -0.003 53.855 54.000 -0.236 0.000 0.815 173 D CB 0.796 41.549 40.800 -0.078 0.000 1.381 173 D HN 1.268 nan 8.370 nan 0.000 0.471 174 A N -0.769 121.925 122.820 -0.210 0.000 2.252 174 A HA -0.001 4.319 4.320 -0.000 0.000 0.207 174 A C 1.263 178.701 177.584 -0.243 0.000 1.194 174 A CA 0.705 52.630 52.037 -0.187 0.000 0.809 174 A CB -0.511 18.413 19.000 -0.127 0.000 0.814 174 A HN 0.340 nan 8.150 nan 0.000 0.482 175 Q N -1.853 117.721 119.800 -0.377 0.000 2.331 175 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 175 Q C 0.801 176.506 176.000 -0.492 0.000 0.944 175 Q CA 0.641 56.104 55.803 -0.567 0.000 0.892 175 Q CB -0.647 27.383 28.738 -1.180 0.000 0.983 175 Q HN 0.666 nan 8.270 nan 0.000 0.482 176 c N 1.412 119.807 118.600 -0.341 0.000 4.454 176 c HA -0.188 4.382 4.570 -0.000 0.000 0.301 176 c C -0.322 173.682 174.090 -0.143 0.000 1.366 176 c CA -0.635 55.588 56.329 -0.176 0.000 2.016 176 c CB -3.043 39.409 42.510 -0.098 0.000 1.253 176 c HN 0.288 nan 8.230 nan 0.000 0.770 177 Y N -0.651 119.622 120.300 -0.046 0.000 2.411 177 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 177 Y C 0.857 176.617 175.900 -0.233 0.000 1.186 177 Y CA -0.169 57.832 58.100 -0.166 0.000 1.381 177 Y CB 0.359 38.703 38.460 -0.192 0.000 1.273 177 Y HN 0.175 nan 8.280 nan 0.000 0.546 178 V N 3.847 123.675 119.914 -0.144 0.000 2.446 178 V HA 0.158 4.278 4.120 -0.000 0.000 0.276 178 V C 0.247 176.172 176.094 -0.281 0.000 1.030 178 V CA -0.148 62.040 62.300 -0.186 0.000 1.033 178 V CB -0.475 31.240 31.823 -0.180 0.000 0.993 178 V HN 0.898 nan 8.190 nan 0.000 0.477 179 T N 3.905 118.372 114.554 -0.145 0.000 2.887 179 T HA 0.470 4.820 4.350 -0.000 0.000 0.288 179 T C -1.863 172.806 174.700 -0.051 0.000 1.021 179 T CA -2.204 59.844 62.100 -0.087 0.000 1.000 179 T CB 2.206 71.120 68.868 0.077 0.000 1.034 179 T HN 0.342 nan 8.240 nan 0.000 0.467 180 P HA -0.003 nan 4.420 nan 0.000 0.217 180 P C -0.242 176.805 177.300 -0.421 0.000 1.148 180 P CA 0.962 63.945 63.100 -0.195 0.000 0.828 180 P CB -0.084 31.547 31.700 -0.116 0.000 0.783 181 F N -0.484 119.485 119.950 0.031 0.000 2.520 181 F HA 0.406 4.933 4.527 0.000 0.000 0.322 181 F C 0.337 176.159 175.800 0.036 0.000 1.103 181 F CA -1.288 56.732 58.000 0.033 0.000 0.926 181 F CB 1.253 40.283 39.000 0.051 0.000 1.154 181 F HN -0.377 nan 8.300 nan 0.000 0.453 182 I N 2.040 122.707 120.570 0.160 0.000 2.465 182 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 182 I C -0.101 176.078 176.117 0.103 0.000 1.014 182 I CA -1.106 60.251 61.300 0.094 0.000 1.093 182 I CB 1.307 39.318 38.000 0.017 0.000 1.267 182 I HN 0.556 nan 8.210 nan 0.000 0.431 183 N N 4.349 123.102 118.700 0.088 0.000 2.721 183 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 183 N C 1.070 176.636 175.510 0.092 0.000 1.072 183 N CA 1.344 54.437 53.050 0.072 0.000 0.710 183 N CB -0.886 37.624 38.487 0.039 0.000 0.993 183 N HN 1.403 nan 8.380 nan 0.000 0.547 184 G N -2.121 106.755 108.800 0.127 0.000 2.153 184 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 184 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 184 G C 0.111 175.113 174.900 0.169 0.000 0.994 184 G CA 0.998 46.164 45.100 0.109 0.000 0.698 184 G HN 1.367 nan 8.290 nan 0.000 0.521 185 V N -2.871 117.190 119.914 0.245 0.000 3.007 185 V HA 0.963 5.083 4.120 -0.000 0.000 0.311 185 V C 0.687 176.911 176.094 0.217 0.000 1.120 185 V CA -0.305 62.134 62.300 0.231 0.000 0.980 185 V CB 1.674 33.553 31.823 0.094 0.000 1.033 185 V HN 1.472 nan 8.190 nan 0.000 0.429 186 G N 1.341 110.171 108.800 0.049 0.000 2.380 186 G HA2 0.161 4.121 3.960 -0.000 0.000 0.242 186 G HA3 0.161 4.121 3.960 -0.000 0.000 0.242 186 G C 0.135 174.908 174.900 -0.211 0.000 1.298 186 G CA -0.028 44.872 45.100 -0.334 0.000 0.878 186 G HN 1.047 nan 8.290 nan 0.000 0.542 187 N N 2.626 121.168 118.700 -0.263 0.000 3.331 187 N HA 0.026 4.766 4.740 -0.000 0.000 0.303 187 N C 1.754 177.177 175.510 -0.145 0.000 1.326 187 N CA -0.735 52.221 53.050 -0.156 0.000 1.207 187 N CB -0.102 38.304 38.487 -0.134 0.000 1.477 187 N HN 0.348 nan 8.380 nan 0.000 0.541 188 I N 0.417 120.912 120.570 -0.124 0.000 2.194 188 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 188 I C 1.561 177.628 176.117 -0.083 0.000 1.093 188 I CA 1.232 62.472 61.300 -0.100 0.000 1.355 188 I CB -0.525 37.428 38.000 -0.077 0.000 1.046 188 I HN 0.355 nan 8.210 nan 0.000 0.413 189 K N 0.592 120.945 120.400 -0.078 0.000 2.486 189 K HA 0.105 4.425 4.320 -0.000 0.000 0.194 189 K C 1.013 177.570 176.600 -0.073 0.000 1.033 189 K CA 0.603 56.848 56.287 -0.070 0.000 1.004 189 K CB -0.181 32.277 32.500 -0.070 0.000 0.798 189 K HN 0.498 nan 8.250 nan 0.000 0.495 190 G N 2.155 110.904 108.800 -0.085 0.000 2.298 190 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 190 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 190 G C -0.513 174.339 174.900 -0.079 0.000 1.075 190 G CA 0.017 45.065 45.100 -0.087 0.000 0.960 190 G HN 0.325 nan 8.290 nan 0.000 0.502 191 Q N -0.645 119.106 119.800 -0.082 0.000 2.256 191 Q HA 0.559 4.899 4.340 -0.000 0.000 0.232 191 Q C 1.073 177.033 176.000 -0.068 0.000 0.965 191 Q CA -0.148 55.610 55.803 -0.076 0.000 0.908 191 Q CB 1.046 29.726 28.738 -0.097 0.000 1.209 191 Q HN 0.519 nan 8.270 nan 0.000 0.489 192 G N -0.184 108.585 108.800 -0.051 0.000 2.467 192 G HA2 0.349 4.309 3.960 -0.000 0.000 0.257 192 G HA3 0.349 4.309 3.960 -0.000 0.000 0.257 192 G C -0.599 174.281 174.900 -0.034 0.000 1.227 192 G CA -0.482 44.594 45.100 -0.040 0.000 0.835 192 G HN 0.362 nan 8.290 nan 0.000 0.556 193 V N 2.056 121.956 119.914 -0.024 0.000 2.288 193 V HA 0.172 4.292 4.120 -0.000 0.000 0.266 193 V C 0.271 176.339 176.094 -0.045 0.000 1.048 193 V CA -0.868 61.419 62.300 -0.023 0.000 0.842 193 V CB -0.455 31.372 31.823 0.008 0.000 1.064 193 V HN 0.795 nan 8.190 nan 0.000 0.472 194 c N 3.504 122.095 118.600 -0.015 0.000 2.325 194 c HA 0.928 5.498 4.570 -0.000 0.000 0.370 194 c C 0.516 174.582 174.090 -0.041 0.000 1.217 194 c CA -0.805 55.508 56.329 -0.028 0.000 2.254 194 c CB 0.672 43.206 42.510 0.038 0.000 2.282 194 c HN 1.118 nan 8.230 nan 0.000 0.564 195 c N 0.314 118.871 118.600 -0.072 0.000 3.038 195 c HA 0.283 4.853 4.570 -0.000 0.000 0.371 195 c C -1.118 172.928 174.090 -0.074 0.000 1.115 195 c CA -1.004 55.282 56.329 -0.073 0.000 1.091 195 c CB -0.555 41.893 42.510 -0.103 0.000 1.426 195 c HN 0.927 nan 8.230 nan 0.000 0.542 196 N N 2.043 120.712 118.700 -0.052 0.000 2.293 196 N HA 0.158 4.898 4.740 -0.000 0.000 0.253 196 N C -0.255 175.245 175.510 -0.017 0.000 1.248 196 N CA 1.328 54.362 53.050 -0.026 0.000 0.845 196 N CB 0.536 39.004 38.487 -0.032 0.000 1.073 196 N HN 0.864 nan 8.380 nan 0.000 0.464 197 E N 2.229 122.456 120.200 0.046 0.000 2.308 197 E HA 0.258 4.608 4.350 -0.000 0.000 0.275 197 E C -1.766 174.935 176.600 0.169 0.000 0.890 197 E CA -0.744 55.702 56.400 0.077 0.000 0.754 197 E CB 1.315 31.035 29.700 0.033 0.000 1.207 197 E HN 0.253 nan 8.360 nan 0.000 0.426 198 L N 4.364 125.671 121.223 0.140 0.000 2.295 198 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 198 L C -1.343 175.663 176.870 0.226 0.000 1.018 198 L CA -0.375 54.552 54.840 0.144 0.000 0.841 198 L CB 1.262 43.309 42.059 -0.020 0.000 1.218 198 L HN 0.434 nan 8.230 nan 0.000 0.424 199 D N 6.220 126.797 120.400 0.295 0.000 2.441 199 D HA 0.226 4.866 4.640 -0.000 0.000 0.221 199 D C 1.401 177.886 176.300 0.308 0.000 1.156 199 D CA 0.190 54.381 54.000 0.318 0.000 0.896 199 D CB 1.141 42.141 40.800 0.333 0.000 1.028 199 D HN 0.568 nan 8.370 nan 0.000 0.509 200 I N 0.481 121.242 120.570 0.318 0.000 2.233 200 I HA -0.048 4.122 4.170 -0.000 0.000 0.243 200 I C 0.957 177.417 176.117 0.572 0.000 1.093 200 I CA 0.753 62.282 61.300 0.381 0.000 1.380 200 I CB 0.392 38.569 38.000 0.296 0.000 1.067 200 I HN 0.315 nan 8.210 nan 0.000 0.413 201 W N 2.523 124.017 121.300 0.324 0.000 2.687 201 W HA 0.412 5.072 4.660 -0.000 0.000 0.328 201 W C -1.301 175.461 176.519 0.405 0.000 1.012 201 W CA -0.480 57.116 57.345 0.418 0.000 1.262 201 W CB 1.504 31.299 29.460 0.558 0.000 1.331 201 W HN -0.042 nan 8.180 nan 0.000 0.433 202 E N 4.100 124.297 120.200 -0.005 0.000 2.216 202 E HA 0.662 5.012 4.350 -0.000 0.000 0.260 202 E C -0.705 175.760 176.600 -0.226 0.000 0.880 202 E CA -0.315 56.130 56.400 0.075 0.000 0.765 202 E CB 2.055 31.983 29.700 0.380 0.000 1.174 202 E HN 0.443 nan 8.360 nan 0.000 0.417 203 A N 3.293 125.971 122.820 -0.237 0.000 2.581 203 A HA 0.722 5.042 4.320 -0.000 0.000 0.290 203 A C -1.462 176.112 177.584 -0.017 0.000 1.119 203 A CA -0.882 51.010 52.037 -0.241 0.000 0.670 203 A CB 1.567 20.234 19.000 -0.555 0.000 1.280 203 A HN 0.674 nan 8.150 nan 0.000 0.425 204 N N -1.978 116.755 118.700 0.055 0.000 3.204 204 N HA 0.402 5.142 4.740 -0.000 0.000 0.285 204 N C 0.312 175.953 175.510 0.218 0.000 1.536 204 N CA 0.067 53.179 53.050 0.102 0.000 0.832 204 N CB 0.602 39.080 38.487 -0.015 0.000 1.645 204 N HN 0.739 nan 8.380 nan 0.000 0.586 205 S N -1.603 114.167 115.700 0.116 0.000 2.555 205 S HA 0.059 4.529 4.470 -0.000 0.000 0.230 205 S C 0.767 175.259 174.600 -0.180 0.000 0.978 205 S CA 0.177 58.392 58.200 0.027 0.000 0.934 205 S CB -0.324 62.865 63.200 -0.018 0.000 0.766 205 S HN 0.489 nan 8.310 nan 0.000 0.533 206 R N 1.106 121.561 120.500 -0.075 0.000 2.307 206 R HA 0.590 4.930 4.340 -0.000 0.000 0.200 206 R C 0.424 176.717 176.300 -0.012 0.000 0.893 206 R CA 0.639 56.654 56.100 -0.141 0.000 1.042 206 R CB -0.159 30.081 30.300 -0.099 0.000 1.059 206 R HN 0.470 nan 8.270 nan 0.000 0.530 207 A N 0.144 123.084 122.820 0.200 0.000 2.605 207 A HA 0.654 4.974 4.320 -0.000 0.000 0.294 207 A C -1.041 176.612 177.584 0.115 0.000 1.062 207 A CA -0.478 51.687 52.037 0.214 0.000 0.682 207 A CB 1.394 20.412 19.000 0.029 0.000 1.278 207 A HN 0.027 nan 8.150 nan 0.000 0.410 208 T N 0.248 114.766 114.554 -0.060 0.000 2.906 208 T HA 0.771 5.121 4.350 -0.000 0.000 0.295 208 T C -1.049 173.643 174.700 -0.014 0.000 1.075 208 T CA -0.377 61.529 62.100 -0.323 0.000 1.005 208 T CB 1.521 69.962 68.868 -0.713 0.000 1.136 208 T HN 0.883 nan 8.240 nan 0.000 0.498 209 H N -0.201 118.791 119.070 -0.131 0.000 2.894 209 H HA 0.692 5.248 4.556 -0.000 0.000 0.367 209 H C -1.567 173.850 175.328 0.148 0.000 1.144 209 H CA -0.659 55.447 56.048 0.097 0.000 1.180 209 H CB 0.959 30.867 29.762 0.244 0.000 1.758 209 H HN 0.554 nan 8.280 nan 0.000 0.541 210 I N 3.016 123.509 120.570 -0.128 0.000 2.474 210 I HA 0.717 4.887 4.170 -0.000 0.000 0.294 210 I C -0.859 175.174 176.117 -0.140 0.000 1.005 210 I CA -0.717 60.589 61.300 0.010 0.000 1.113 210 I CB 1.934 39.968 38.000 0.056 0.000 1.289 210 I HN 0.743 nan 8.210 nan 0.000 0.436 211 A N 7.070 129.920 122.820 0.051 0.000 2.511 211 A HA 0.601 4.921 4.320 -0.000 0.000 0.292 211 A C -2.981 174.635 177.584 0.054 0.000 1.045 211 A CA -1.109 50.919 52.037 -0.015 0.000 0.870 211 A CB 1.015 20.003 19.000 -0.020 0.000 1.361 211 A HN 0.306 nan 8.150 nan 0.000 0.396 212 P HA 0.283 nan 4.420 nan 0.000 0.276 212 P C -0.940 176.397 177.300 0.063 0.000 1.235 212 P CA 0.487 63.666 63.100 0.131 0.000 0.772 212 P CB 0.244 32.092 31.700 0.246 0.000 0.871 213 H N 4.226 123.388 119.070 0.154 0.000 2.786 213 H HA 0.268 4.824 4.556 -0.000 0.000 0.284 213 H C -2.242 173.129 175.328 0.072 0.000 1.104 213 H CA -1.981 54.146 56.048 0.131 0.000 1.339 213 H CB 1.475 31.271 29.762 0.057 0.000 1.427 213 H HN 0.333 nan 8.280 nan 0.000 0.497 214 P HA 0.146 nan 4.420 nan 0.000 0.277 214 P C -0.211 177.085 177.300 -0.007 0.000 1.240 214 P CA -0.272 62.831 63.100 0.006 0.000 0.798 214 P CB 1.180 32.794 31.700 -0.142 0.000 0.979 215 c N 0.932 119.507 118.600 -0.042 0.000 2.707 215 c HA 0.346 4.916 4.570 -0.000 0.000 0.313 215 c C 1.835 175.865 174.090 -0.100 0.000 1.209 215 c CA -0.157 56.131 56.329 -0.068 0.000 1.635 215 c CB 1.455 43.922 42.510 -0.071 0.000 2.206 215 c HN 0.648 nan 8.230 nan 0.000 0.485 216 S N 0.062 115.686 115.700 -0.127 0.000 2.603 216 S HA 0.079 4.549 4.470 -0.000 0.000 0.220 216 S C 0.196 174.691 174.600 -0.175 0.000 0.967 216 S CA 0.445 58.562 58.200 -0.138 0.000 0.920 216 S CB -0.239 62.880 63.200 -0.134 0.000 0.773 216 S HN 0.694 nan 8.310 nan 0.000 0.529 217 K N 2.825 123.095 120.400 -0.218 0.000 2.292 217 K HA 0.529 4.849 4.320 -0.000 0.000 0.257 217 K C -3.097 173.436 176.600 -0.112 0.000 0.940 217 K CA -2.575 53.569 56.287 -0.239 0.000 0.811 217 K CB 1.276 33.463 32.500 -0.522 0.000 1.120 217 K HN 0.081 nan 8.250 nan 0.000 0.428 218 P HA 0.128 nan 4.420 nan 0.000 0.271 218 P C 0.591 177.894 177.300 0.006 0.000 1.218 218 P CA 0.290 63.375 63.100 -0.025 0.000 0.780 218 P CB 0.528 32.219 31.700 -0.014 0.000 0.901 219 G N 1.543 110.341 108.800 -0.003 0.000 2.633 219 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 219 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 219 G C -0.661 174.248 174.900 0.016 0.000 1.310 219 G CA -0.239 44.863 45.100 0.002 0.000 0.914 219 G HN 0.733 nan 8.290 nan 0.000 0.569 220 L N 0.245 121.474 121.223 0.011 0.000 2.360 220 L HA 0.631 4.971 4.340 -0.000 0.000 0.276 220 L C -0.302 176.612 176.870 0.075 0.000 1.121 220 L CA -0.849 53.998 54.840 0.011 0.000 0.845 220 L CB 0.409 42.454 42.059 -0.022 0.000 1.143 220 L HN 0.652 nan 8.230 nan 0.000 0.452 221 Y N 4.053 124.319 120.300 -0.056 0.000 2.350 221 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 221 Y C 0.397 176.269 175.900 -0.046 0.000 0.961 221 Y CA -0.868 57.205 58.100 -0.046 0.000 1.100 221 Y CB 1.772 40.205 38.460 -0.046 0.000 1.179 221 Y HN 0.595 nan 8.280 nan 0.000 0.454 222 G N 5.525 114.059 108.800 -0.444 0.000 2.439 222 G HA2 0.366 4.326 3.960 -0.000 0.000 0.298 222 G HA3 0.366 4.326 3.960 -0.000 0.000 0.298 222 G C -0.101 174.571 174.900 -0.379 0.000 1.044 222 G CA -0.294 44.613 45.100 -0.321 0.000 1.168 222 G HN 0.955 nan 8.290 nan 0.000 0.433 223 c N 1.560 120.119 118.600 -0.068 0.000 2.422 223 c HA 0.928 5.498 4.570 -0.000 0.000 0.364 223 c C 0.523 174.613 174.090 0.001 0.000 1.251 223 c CA -0.737 55.647 56.329 0.090 0.000 2.441 223 c CB 1.111 43.725 42.510 0.174 0.000 2.393 223 c HN 0.598 nan 8.230 nan 0.000 0.606 224 T N 0.819 115.396 114.554 0.038 0.000 2.912 224 T HA 0.677 5.027 4.350 -0.000 0.000 0.299 224 T C 0.742 175.453 174.700 0.019 0.000 1.052 224 T CA 0.791 62.894 62.100 0.004 0.000 0.996 224 T CB 1.211 70.073 68.868 -0.011 0.000 1.070 224 T HN 2.028 nan 8.240 nan 0.000 0.465 225 G N 2.844 111.646 108.800 0.005 0.000 2.672 225 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.324 225 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.324 225 G C 0.716 175.623 174.900 0.011 0.000 1.286 225 G CA 0.922 46.026 45.100 0.005 0.000 1.004 225 G HN 0.747 nan 8.290 nan 0.000 0.548 226 D N 1.312 121.718 120.400 0.011 0.000 2.265 226 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 226 D C 2.330 178.637 176.300 0.012 0.000 0.977 226 D CA 1.380 55.386 54.000 0.009 0.000 0.871 226 D CB -0.277 40.526 40.800 0.006 0.000 0.925 226 D HN 0.749 nan 8.370 nan 0.000 0.485 227 E N -0.122 120.095 120.200 0.028 0.000 2.118 227 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 227 E C 1.993 178.608 176.600 0.024 0.000 0.992 227 E CA 0.809 57.231 56.400 0.037 0.000 0.804 227 E CB -0.082 29.685 29.700 0.111 0.000 0.741 227 E HN 0.321 nan 8.360 nan 0.000 0.458 228 c N 0.881 119.495 118.600 0.024 0.000 2.456 228 c HA 0.098 4.668 4.570 -0.000 0.000 0.279 228 c C 1.622 175.706 174.090 -0.010 0.000 1.427 228 c CA -0.083 56.248 56.329 0.003 0.000 1.778 228 c CB -1.305 41.205 42.510 0.001 0.000 1.842 228 c HN 0.375 nan 8.230 nan 0.000 0.531 229 G N -0.071 108.727 108.800 -0.003 0.000 2.508 229 G HA2 0.314 4.274 3.960 -0.000 0.000 0.278 229 G HA3 0.314 4.274 3.960 -0.000 0.000 0.278 229 G C 1.071 175.968 174.900 -0.005 0.000 1.389 229 G CA 0.071 45.170 45.100 -0.001 0.000 1.050 229 G HN 0.248 nan 8.290 nan 0.000 0.522 230 S N -0.486 115.215 115.700 0.001 0.000 2.368 230 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 230 S C 2.177 176.777 174.600 0.000 0.000 1.030 230 S CA 1.629 59.831 58.200 0.003 0.000 0.999 230 S CB -0.226 62.979 63.200 0.008 0.000 0.844 230 S HN 0.636 nan 8.310 nan 0.000 0.459 231 S N 0.820 116.519 115.700 -0.002 0.000 2.552 231 S HA 0.472 4.942 4.470 -0.000 0.000 0.246 231 S C 0.670 175.261 174.600 -0.014 0.000 1.019 231 S CA -0.392 57.804 58.200 -0.007 0.000 1.045 231 S CB 0.577 63.775 63.200 -0.005 0.000 0.784 231 S HN 0.421 nan 8.310 nan 0.000 0.453 232 G N 2.477 111.267 108.800 -0.017 0.000 2.829 232 G HA2 0.460 4.420 3.960 -0.000 0.000 0.173 232 G HA3 0.460 4.420 3.960 -0.000 0.000 0.173 232 G C 0.816 175.688 174.900 -0.046 0.000 1.476 232 G CA -0.385 44.700 45.100 -0.024 0.000 1.072 232 G HN 0.483 nan 8.290 nan 0.000 0.577 233 I N -2.417 118.114 120.570 -0.065 0.000 3.419 233 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 233 I C 0.280 176.345 176.117 -0.087 0.000 1.268 233 I CA -0.276 60.958 61.300 -0.111 0.000 1.414 233 I CB -0.336 37.539 38.000 -0.208 0.000 1.074 233 I HN 0.004 nan 8.210 nan 0.000 0.457 234 c N 0.986 119.554 118.600 -0.054 0.000 2.614 234 c HA 0.441 5.011 4.570 -0.000 0.000 0.320 234 c C -0.174 173.919 174.090 0.005 0.000 1.200 234 c CA -0.538 55.772 56.329 -0.032 0.000 1.700 234 c CB 1.455 43.939 42.510 -0.043 0.000 2.275 234 c HN 0.381 nan 8.230 nan 0.000 0.492 235 D N 1.299 121.731 120.400 0.054 0.000 2.468 235 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 235 D C 1.086 177.497 176.300 0.185 0.000 1.155 235 D CA 0.053 54.114 54.000 0.102 0.000 0.924 235 D CB 0.422 41.300 40.800 0.131 0.000 1.029 235 D HN 0.449 nan 8.370 nan 0.000 0.515 236 K N 2.162 122.619 120.400 0.094 0.000 2.009 236 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 236 K C 1.831 178.534 176.600 0.171 0.000 1.049 236 K CA 1.490 57.820 56.287 0.072 0.000 0.929 236 K CB -0.179 32.319 32.500 -0.002 0.000 0.714 236 K HN 0.401 nan 8.250 nan 0.000 0.440 237 A N 1.293 124.172 122.820 0.099 0.000 1.898 237 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 237 A C 1.181 178.743 177.584 -0.037 0.000 1.181 237 A CA 1.447 53.508 52.037 0.041 0.000 0.620 237 A CB -0.860 18.143 19.000 0.005 0.000 0.819 237 A HN 0.516 nan 8.150 nan 0.000 0.442 238 G N -2.526 106.189 108.800 -0.142 0.000 2.756 238 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.678 238 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.678 238 G C -0.079 174.650 174.900 -0.284 0.000 1.349 238 G CA -0.242 44.562 45.100 -0.493 0.000 0.847 238 G HN 1.625 nan 8.290 nan 0.000 0.548 239 c N 2.423 120.761 118.600 -0.436 0.000 2.206 239 c HA 0.794 5.364 4.570 -0.000 0.000 0.324 239 c C 1.226 175.184 174.090 -0.220 0.000 1.120 239 c CA 0.718 56.757 56.329 -0.484 0.000 1.546 239 c CB -1.042 40.763 42.510 -1.175 0.000 2.023 239 c HN 1.692 nan 8.230 nan 0.000 0.448 240 G N 4.264 113.020 108.800 -0.075 0.000 2.477 240 G HA2 0.528 4.488 3.960 -0.000 0.000 0.304 240 G HA3 0.528 4.488 3.960 -0.000 0.000 0.304 240 G C -1.233 173.713 174.900 0.077 0.000 1.175 240 G CA -0.331 44.711 45.100 -0.096 0.000 0.907 240 G HN 0.843 nan 8.290 nan 0.000 0.509 241 W N 2.186 123.297 121.300 -0.316 0.000 2.687 241 W HA 0.439 5.099 4.660 -0.000 0.000 0.328 241 W C -1.508 174.885 176.519 -0.210 0.000 1.012 241 W CA -0.968 56.257 57.345 -0.200 0.000 1.262 241 W CB 1.707 31.001 29.460 -0.277 0.000 1.331 241 W HN 0.452 nan 8.180 nan 0.000 0.433 242 N N 3.450 122.030 118.700 -0.200 0.000 2.399 242 N HA 0.141 4.881 4.740 -0.000 0.000 0.284 242 N C 0.553 175.884 175.510 -0.298 0.000 1.025 242 N CA -0.114 52.908 53.050 -0.047 0.000 0.885 242 N CB 0.811 39.394 38.487 0.160 0.000 1.339 242 N HN 0.512 nan 8.380 nan 0.000 0.487 243 H N 1.795 120.761 119.070 -0.173 0.000 2.426 243 H HA -0.051 4.505 4.556 0.000 0.000 0.298 243 H C 1.020 176.286 175.328 -0.104 0.000 1.107 243 H CA 1.774 57.710 56.048 -0.187 0.000 1.298 243 H CB 0.448 30.215 29.762 0.008 0.000 1.377 243 H HN 0.562 nan 8.280 nan 0.000 0.519 244 N N 0.463 119.222 118.700 0.098 0.000 2.244 244 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 244 N C 1.543 177.048 175.510 -0.009 0.000 1.016 244 N CA 0.880 53.969 53.050 0.065 0.000 0.866 244 N CB -0.091 38.442 38.487 0.077 0.000 0.980 244 N HN 0.432 nan 8.380 nan 0.000 0.430 245 R N 0.582 121.045 120.500 -0.062 0.000 2.236 245 R HA 0.079 4.419 4.340 -0.000 0.000 0.208 245 R C 0.984 177.196 176.300 -0.147 0.000 1.036 245 R CA 0.542 56.593 56.100 -0.083 0.000 1.001 245 R CB -0.137 30.128 30.300 -0.059 0.000 0.896 245 R HN 0.329 nan 8.270 nan 0.000 0.464 246 I N -1.915 118.510 120.570 -0.240 0.000 3.850 246 I HA 0.278 4.448 4.170 -0.000 0.000 0.333 246 I C -0.128 175.916 176.117 -0.121 0.000 1.511 246 I CA -0.487 60.666 61.300 -0.244 0.000 1.199 246 I CB 0.045 37.749 38.000 -0.492 0.000 1.217 246 I HN -0.097 nan 8.210 nan 0.000 0.423 247 N N 0.986 119.650 118.700 -0.060 0.000 2.735 247 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 247 N C -0.726 174.804 175.510 0.034 0.000 1.083 247 N CA 0.937 53.983 53.050 -0.007 0.000 0.703 247 N CB -1.010 37.471 38.487 -0.010 0.000 1.005 247 N HN 0.362 nan 8.380 nan 0.000 0.550 248 V N 1.321 121.279 119.914 0.072 0.000 2.271 248 V HA 0.181 4.301 4.120 -0.000 0.000 0.259 248 V C 1.593 177.796 176.094 0.182 0.000 1.030 248 V CA 0.154 62.536 62.300 0.137 0.000 0.957 248 V CB 0.463 32.404 31.823 0.197 0.000 1.186 248 V HN 0.500 nan 8.190 nan 0.000 0.471 249 T N -2.155 112.483 114.554 0.140 0.000 3.155 249 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 249 T C 0.982 175.824 174.700 0.237 0.000 1.160 249 T CA 1.212 63.412 62.100 0.168 0.000 1.075 249 T CB -0.214 68.723 68.868 0.115 0.000 0.921 249 T HN 0.721 nan 8.240 nan 0.000 0.533 250 D N -0.856 119.656 120.400 0.188 0.000 2.395 250 D HA 0.054 4.694 4.640 -0.000 0.000 0.213 250 D C 1.263 177.677 176.300 0.189 0.000 1.110 250 D CA -0.583 53.497 54.000 0.134 0.000 0.835 250 D CB -0.408 40.355 40.800 -0.061 0.000 0.965 250 D HN 0.398 nan 8.370 nan 0.000 0.505 251 F N 1.260 121.261 119.950 0.085 0.000 2.128 251 F HA 0.065 4.592 4.527 0.000 0.000 0.295 251 F C 0.023 175.828 175.800 0.009 0.000 1.100 251 F CA 0.591 58.549 58.000 -0.070 0.000 1.260 251 F CB 0.183 38.934 39.000 -0.416 0.000 1.009 251 F HN -0.077 nan 8.300 nan 0.000 0.476 252 Y N 0.402 120.725 120.300 0.038 0.000 2.386 252 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 252 Y C -0.332 175.282 175.900 -0.477 0.000 1.002 252 Y CA -0.413 57.577 58.100 -0.183 0.000 1.068 252 Y CB 1.329 39.777 38.460 -0.020 0.000 1.203 252 Y HN 0.191 nan 8.280 nan 0.000 0.443 253 G N 4.510 112.495 108.800 -1.358 0.000 2.349 253 G HA2 0.278 4.238 3.960 -0.000 0.000 0.294 253 G HA3 0.278 4.238 3.960 -0.000 0.000 0.294 253 G C -1.922 172.347 174.900 -1.051 0.000 1.380 253 G CA -1.440 42.634 45.100 -1.711 0.000 0.811 253 G HN 0.638 nan 8.290 nan 0.000 0.519 254 R N 0.318 120.418 120.500 -0.667 0.000 2.296 254 R HA 0.561 4.901 4.340 -0.000 0.000 0.323 254 R C 0.660 176.978 176.300 0.030 0.000 1.067 254 R CA 0.524 56.484 56.100 -0.233 0.000 0.946 254 R CB 0.598 30.814 30.300 -0.139 0.000 0.991 254 R HN 1.875 nan 8.270 nan 0.000 0.448 255 G N 1.945 110.764 108.800 0.032 0.000 2.362 255 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.517 255 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.517 255 G C -0.050 174.881 174.900 0.053 0.000 1.256 255 G CA -0.825 44.315 45.100 0.067 0.000 1.027 255 G HN 0.403 nan 8.290 nan 0.000 0.491 256 K N 0.460 120.860 120.400 0.000 0.000 2.361 256 K HA 0.008 4.328 4.320 -0.000 0.000 0.196 256 K C 2.253 178.797 176.600 -0.094 0.000 1.039 256 K CA 1.301 57.564 56.287 -0.040 0.000 1.001 256 K CB 0.117 32.590 32.500 -0.044 0.000 0.795 256 K HN 0.707 nan 8.250 nan 0.000 0.495 257 Q N -0.041 119.666 119.800 -0.155 0.000 2.373 257 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 257 Q C -0.584 175.066 176.000 -0.584 0.000 0.942 257 Q CA 0.274 55.867 55.803 -0.350 0.000 0.953 257 Q CB -0.113 28.384 28.738 -0.401 0.000 1.022 257 Q HN 0.154 nan 8.270 nan 0.000 0.502 258 Y N 0.096 120.303 120.300 -0.155 0.000 2.446 258 Y HA 0.335 4.885 4.550 -0.000 0.000 0.345 258 Y C 1.041 176.774 175.900 -0.279 0.000 0.984 258 Y CA -1.065 56.907 58.100 -0.214 0.000 1.058 258 Y CB 1.957 40.265 38.460 -0.253 0.000 1.220 258 Y HN -0.218 nan 8.280 nan 0.000 0.455 259 K N 0.845 121.099 120.400 -0.243 0.000 2.057 259 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 259 K C -0.284 176.047 176.600 -0.448 0.000 1.049 259 K CA 1.112 57.160 56.287 -0.398 0.000 0.931 259 K CB 0.078 32.193 32.500 -0.642 0.000 0.714 259 K HN 0.284 nan 8.250 nan 0.000 0.440 260 V N 2.038 121.613 119.914 -0.566 0.000 2.384 260 V HA 0.076 4.196 4.120 -0.000 0.000 0.287 260 V C -0.837 175.018 176.094 -0.399 0.000 1.020 260 V CA -0.987 61.006 62.300 -0.512 0.000 0.850 260 V CB 1.436 32.828 31.823 -0.718 0.000 0.987 260 V HN 0.095 nan 8.190 nan 0.000 0.436 261 D N 3.340 123.568 120.400 -0.286 0.000 2.380 261 D HA 0.140 4.780 4.640 -0.000 0.000 0.230 261 D C 1.371 177.567 176.300 -0.173 0.000 1.154 261 D CA 0.114 53.992 54.000 -0.202 0.000 0.859 261 D CB 1.587 42.338 40.800 -0.082 0.000 1.045 261 D HN 0.585 nan 8.370 nan 0.000 0.495 262 S N 1.679 117.192 115.700 -0.312 0.000 2.537 262 S HA -0.167 4.303 4.470 -0.000 0.000 0.240 262 S C 1.528 176.156 174.600 0.048 0.000 0.981 262 S CA 1.264 59.404 58.200 -0.099 0.000 0.948 262 S CB -0.545 62.384 63.200 -0.452 0.000 0.759 262 S HN 0.508 nan 8.310 nan 0.000 0.531 263 T N -1.713 112.840 114.554 -0.001 0.000 3.100 263 T HA 0.354 4.704 4.350 -0.000 0.000 0.253 263 T C 0.627 175.366 174.700 0.066 0.000 1.118 263 T CA -0.412 61.703 62.100 0.026 0.000 1.058 263 T CB -0.035 68.830 68.868 -0.005 0.000 0.953 263 T HN 0.385 nan 8.240 nan 0.000 0.515 264 R N 0.149 120.716 120.500 0.112 0.000 2.912 264 R HA 0.567 4.907 4.340 -0.000 0.000 0.262 264 R C -0.670 175.768 176.300 0.229 0.000 1.057 264 R CA -1.021 55.153 56.100 0.124 0.000 0.981 264 R CB 1.336 31.688 30.300 0.086 0.000 1.201 264 R HN 0.015 nan 8.270 nan 0.000 0.484 265 K N 1.632 122.120 120.400 0.147 0.000 2.355 265 K HA 0.179 4.499 4.320 -0.000 0.000 0.270 265 K C -1.059 175.684 176.600 0.239 0.000 1.003 265 K CA 0.339 56.688 56.287 0.103 0.000 0.957 265 K CB 0.367 32.881 32.500 0.024 0.000 0.939 265 K HN 0.442 nan 8.250 nan 0.000 0.482 266 F N -1.516 118.442 119.950 0.014 0.000 2.686 266 F HA 0.353 4.880 4.527 -0.000 0.000 0.311 266 F C -0.940 174.826 175.800 -0.057 0.000 1.128 266 F CA -1.088 56.923 58.000 0.018 0.000 0.946 266 F CB 1.121 40.170 39.000 0.082 0.000 1.336 266 F HN 0.186 nan 8.300 nan 0.000 0.457 267 T N 1.832 116.438 114.554 0.087 0.000 2.837 267 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 267 T C -0.843 173.816 174.700 -0.068 0.000 0.984 267 T CA -0.529 61.499 62.100 -0.120 0.000 1.049 267 T CB 1.567 70.397 68.868 -0.064 0.000 0.947 267 T HN 0.555 nan 8.240 nan 0.000 0.472 268 V N 3.755 123.375 119.914 -0.490 0.000 2.357 268 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 268 V C 0.238 176.023 176.094 -0.515 0.000 1.018 268 V CA -0.647 61.300 62.300 -0.589 0.000 0.841 268 V CB 1.564 32.740 31.823 -1.078 0.000 0.991 268 V HN 0.934 nan 8.190 nan 0.000 0.437 269 T N 3.940 118.178 114.554 -0.526 0.000 2.779 269 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 269 T C -0.106 174.326 174.700 -0.447 0.000 0.987 269 T CA -0.301 61.505 62.100 -0.490 0.000 0.966 269 T CB 1.227 69.624 68.868 -0.786 0.000 0.933 269 T HN 0.668 nan 8.240 nan 0.000 0.442 270 S N 3.652 119.194 115.700 -0.263 0.000 2.482 270 S HA 0.537 5.007 4.470 -0.000 0.000 0.303 270 S C -0.695 173.531 174.600 -0.623 0.000 1.091 270 S CA -1.027 56.937 58.200 -0.394 0.000 1.057 270 S CB 1.738 64.768 63.200 -0.284 0.000 1.031 270 S HN 0.642 nan 8.310 nan 0.000 0.485 271 Q N 1.436 120.836 119.800 -0.667 0.000 2.309 271 Q HA 0.425 4.765 4.340 -0.000 0.000 0.270 271 Q C -1.604 174.081 176.000 -0.525 0.000 1.023 271 Q CA -0.326 55.163 55.803 -0.523 0.000 0.758 271 Q CB 1.438 30.027 28.738 -0.248 0.000 1.247 271 Q HN 0.608 nan 8.270 nan 0.000 0.455 272 F N 1.836 121.808 119.950 0.038 0.000 2.309 272 F HA 0.280 4.807 4.527 -0.000 0.000 0.366 272 F C -0.011 175.799 175.800 0.015 0.000 1.104 272 F CA -0.867 57.155 58.000 0.037 0.000 1.179 272 F CB 0.556 39.582 39.000 0.043 0.000 1.437 272 F HN 0.187 nan 8.300 nan 0.000 0.528 273 V N 3.227 123.211 119.914 0.117 0.000 2.530 273 V HA 0.641 4.761 4.120 -0.000 0.000 0.282 273 V C 0.464 176.589 176.094 0.052 0.000 1.048 273 V CA -0.582 61.736 62.300 0.029 0.000 0.997 273 V CB 0.870 32.650 31.823 -0.073 0.000 0.987 273 V HN 0.776 nan 8.190 nan 0.000 0.477 274 A N 4.713 127.554 122.820 0.034 0.000 2.320 274 A HA 0.770 5.090 4.320 -0.000 0.000 0.334 274 A C 0.099 177.691 177.584 0.013 0.000 1.147 274 A CA -0.833 51.224 52.037 0.033 0.000 0.820 274 A CB 0.886 19.908 19.000 0.036 0.000 1.218 274 A HN 0.910 nan 8.150 nan 0.000 0.482 275 N N 0.955 119.664 118.700 0.016 0.000 2.381 275 N HA 0.162 4.902 4.740 -0.000 0.000 0.289 275 N C 0.542 176.056 175.510 0.007 0.000 1.288 275 N CA -0.358 52.698 53.050 0.010 0.000 0.960 275 N CB 0.119 38.615 38.487 0.015 0.000 1.116 275 N HN 0.332 nan 8.380 nan 0.000 0.557 276 K N -0.342 120.061 120.400 0.006 0.000 2.032 276 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 276 K C 1.642 178.245 176.600 0.005 0.000 1.048 276 K CA 1.274 57.563 56.287 0.004 0.000 0.927 276 K CB -0.569 31.934 32.500 0.004 0.000 0.712 276 K HN 0.618 nan 8.250 nan 0.000 0.441 277 Q N -0.604 119.199 119.800 0.006 0.000 2.541 277 Q HA -0.064 4.276 4.340 -0.000 0.000 0.215 277 Q C 0.472 176.475 176.000 0.005 0.000 0.977 277 Q CA 0.897 56.703 55.803 0.005 0.000 0.934 277 Q CB 0.080 28.821 28.738 0.005 0.000 0.988 277 Q HN 0.585 nan 8.270 nan 0.000 0.521 278 G N 1.072 109.877 108.800 0.009 0.000 2.175 278 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 278 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 278 G C -0.318 174.592 174.900 0.016 0.000 0.982 278 G CA 0.150 45.257 45.100 0.011 0.000 0.641 278 G HN 0.319 nan 8.290 nan 0.000 0.527 279 D N 0.079 120.489 120.400 0.016 0.000 2.341 279 D HA 0.419 5.059 4.640 -0.000 0.000 0.245 279 D C 0.743 177.063 176.300 0.034 0.000 1.106 279 D CA -0.404 53.608 54.000 0.020 0.000 0.905 279 D CB 1.407 42.217 40.800 0.016 0.000 1.202 279 D HN 0.237 nan 8.370 nan 0.000 0.426 280 L N 2.572 123.820 121.223 0.042 0.000 2.462 280 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 280 L C 0.912 177.826 176.870 0.074 0.000 1.166 280 L CA 0.472 55.354 54.840 0.069 0.000 0.880 280 L CB 0.221 42.327 42.059 0.078 0.000 1.142 280 L HN 0.452 nan 8.230 nan 0.000 0.473 281 I N 0.535 121.152 120.570 0.077 0.000 4.433 281 I HA 0.369 4.539 4.170 -0.000 0.000 0.322 281 I C -0.249 175.928 176.117 0.100 0.000 1.284 281 I CA -0.160 61.189 61.300 0.081 0.000 1.269 281 I CB 0.144 38.177 38.000 0.055 0.000 1.219 281 I HN 0.562 nan 8.210 nan 0.000 0.436 282 E N 1.934 122.182 120.200 0.081 0.000 2.343 282 E HA 0.586 4.936 4.350 -0.000 0.000 0.278 282 E C -1.616 175.037 176.600 0.088 0.000 0.910 282 E CA -0.921 55.512 56.400 0.055 0.000 0.757 282 E CB 2.538 32.143 29.700 -0.158 0.000 1.218 282 E HN -0.022 nan 8.360 nan 0.000 0.435 283 L N 2.799 124.053 121.223 0.051 0.000 2.280 283 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 283 L C -0.159 176.605 176.870 -0.177 0.000 1.023 283 L CA -0.336 54.522 54.840 0.031 0.000 0.819 283 L CB 0.895 43.022 42.059 0.114 0.000 1.212 283 L HN 0.487 nan 8.230 nan 0.000 0.420 284 H N 2.673 121.593 119.070 -0.249 0.000 2.463 284 H HA 0.648 5.204 4.556 -0.000 0.000 0.332 284 H C -0.597 174.557 175.328 -0.290 0.000 1.127 284 H CA -0.903 54.999 56.048 -0.244 0.000 1.238 284 H CB 2.410 32.041 29.762 -0.218 0.000 1.478 284 H HN 0.333 nan 8.280 nan 0.000 0.499 285 R N 2.002 122.392 120.500 -0.184 0.000 2.686 285 R HA 0.265 4.605 4.340 -0.000 0.000 0.283 285 R C -1.547 174.684 176.300 -0.115 0.000 0.978 285 R CA -0.670 55.287 56.100 -0.238 0.000 0.897 285 R CB 1.111 31.251 30.300 -0.266 0.000 1.192 285 R HN 0.982 nan 8.270 nan 0.000 0.457 286 H N 1.521 120.431 119.070 -0.266 0.000 3.094 286 H HA 0.344 4.900 4.556 -0.000 0.000 0.346 286 H C -1.571 173.582 175.328 -0.292 0.000 1.238 286 H CA -0.624 55.358 56.048 -0.110 0.000 1.209 286 H CB 0.848 30.619 29.762 0.015 0.000 1.911 286 H HN 0.502 nan 8.280 nan 0.000 0.540 287 Y N 1.207 121.730 120.300 0.372 0.000 2.587 287 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 287 Y C 0.213 176.277 175.900 0.273 0.000 1.065 287 Y CA -1.095 57.170 58.100 0.274 0.000 1.126 287 Y CB 2.167 40.780 38.460 0.255 0.000 1.279 287 Y HN 0.477 nan 8.280 nan 0.000 0.489 288 I N 1.915 122.701 120.570 0.359 0.000 2.468 288 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 288 I C -1.168 175.077 176.117 0.213 0.000 1.039 288 I CA -0.551 60.888 61.300 0.232 0.000 1.074 288 I CB 2.004 40.096 38.000 0.154 0.000 1.228 288 I HN 0.528 nan 8.210 nan 0.000 0.436 289 Q N 5.384 125.275 119.800 0.152 0.000 2.305 289 Q HA 0.272 4.612 4.340 -0.000 0.000 0.271 289 Q C -0.925 175.114 176.000 0.066 0.000 1.046 289 Q CA -0.421 55.454 55.803 0.121 0.000 0.798 289 Q CB 1.650 30.441 28.738 0.088 0.000 1.286 289 Q HN 0.621 nan 8.270 nan 0.000 0.435 290 D N 2.977 123.410 120.400 0.055 0.000 2.945 290 D HA -0.210 4.430 4.640 -0.000 0.000 0.225 290 D C -0.647 175.669 176.300 0.027 0.000 1.158 290 D CA 1.408 55.428 54.000 0.032 0.000 0.805 290 D CB -0.896 39.916 40.800 0.019 0.000 1.098 290 D HN 0.894 nan 8.370 nan 0.000 0.426 291 N N -1.247 117.473 118.700 0.034 0.000 2.869 291 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 291 N C -0.504 175.021 175.510 0.025 0.000 1.104 291 N CA 1.380 54.445 53.050 0.025 0.000 0.760 291 N CB -0.593 37.901 38.487 0.013 0.000 1.108 291 N HN 0.437 nan 8.380 nan 0.000 0.555 292 K N -0.351 120.071 120.400 0.038 0.000 2.397 292 K HA 0.571 4.891 4.320 -0.000 0.000 0.253 292 K C -0.711 175.923 176.600 0.057 0.000 0.932 292 K CA -0.644 55.663 56.287 0.033 0.000 0.795 292 K CB 1.917 34.431 32.500 0.024 0.000 1.159 292 K HN -0.071 nan 8.250 nan 0.000 0.424 293 V N 5.448 125.383 119.914 0.035 0.000 2.439 293 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 293 V C -0.241 175.906 176.094 0.088 0.000 1.040 293 V CA -0.313 62.010 62.300 0.038 0.000 1.002 293 V CB 0.260 32.029 31.823 -0.091 0.000 1.000 293 V HN 0.544 nan 8.190 nan 0.000 0.477 294 I N 5.373 126.059 120.570 0.194 0.000 2.297 294 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 294 I C 0.554 176.894 176.117 0.371 0.000 1.033 294 I CA -0.188 61.245 61.300 0.223 0.000 1.253 294 I CB 0.779 38.880 38.000 0.168 0.000 1.396 294 I HN 0.460 nan 8.210 nan 0.000 0.476 295 E N 3.521 123.896 120.200 0.291 0.000 2.404 295 E HA 0.194 4.544 4.350 -0.000 0.000 0.261 295 E C 0.121 177.001 176.600 0.467 0.000 1.074 295 E CA -0.011 56.574 56.400 0.309 0.000 0.917 295 E CB 0.766 30.581 29.700 0.192 0.000 0.965 295 E HN 0.486 nan 8.360 nan 0.000 0.433 296 S N 0.192 116.107 115.700 0.359 0.000 2.596 296 S HA 0.366 4.836 4.470 -0.000 0.000 0.260 296 S C -0.069 174.690 174.600 0.264 0.000 1.336 296 S CA -0.354 58.002 58.200 0.260 0.000 0.993 296 S CB 0.771 64.013 63.200 0.070 0.000 0.923 296 S HN 0.553 nan 8.310 nan 0.000 0.567 297 A N 1.326 124.360 122.820 0.357 0.000 2.312 297 A HA 0.633 4.953 4.320 -0.000 0.000 0.328 297 A C -0.080 177.693 177.584 0.314 0.000 1.158 297 A CA -0.650 51.571 52.037 0.307 0.000 0.821 297 A CB 0.439 19.617 19.000 0.297 0.000 1.170 297 A HN 0.584 nan 8.150 nan 0.000 0.490 298 V N 1.559 121.597 119.914 0.205 0.000 3.139 298 V HA 0.016 4.136 4.120 -0.000 0.000 0.307 298 V C 0.778 176.959 176.094 0.144 0.000 1.095 298 V CA -0.105 62.290 62.300 0.158 0.000 1.160 298 V CB 1.202 33.082 31.823 0.095 0.000 1.003 298 V HN 0.617 nan 8.190 nan 0.000 0.489 299 V N 3.421 123.399 119.914 0.107 0.000 2.617 299 V HA -0.001 4.119 4.120 -0.000 0.000 0.304 299 V C 0.875 176.974 176.094 0.009 0.000 1.040 299 V CA 0.482 62.784 62.300 0.003 0.000 1.149 299 V CB 0.494 32.339 31.823 0.036 0.000 0.914 299 V HN 0.956 nan 8.190 nan 0.000 0.487 300 N N 4.134 122.824 118.700 -0.017 0.000 2.416 300 N HA 0.312 5.052 4.740 -0.000 0.000 0.267 300 N C -0.533 174.971 175.510 -0.011 0.000 1.294 300 N CA -0.323 52.729 53.050 0.003 0.000 0.891 300 N CB 0.152 38.653 38.487 0.024 0.000 1.238 300 N HN 0.724 nan 8.380 nan 0.000 0.508 301 I N -2.598 117.958 120.570 -0.023 0.000 2.934 301 I HA 0.647 4.817 4.170 -0.000 0.000 0.306 301 I C -0.094 176.012 176.117 -0.019 0.000 1.110 301 I CA -1.228 60.057 61.300 -0.026 0.000 1.019 301 I CB 1.964 39.937 38.000 -0.044 0.000 1.227 301 I HN -0.026 nan 8.210 nan 0.000 0.434 302 S N 2.553 118.243 115.700 -0.017 0.000 2.565 302 S HA 0.862 5.332 4.470 -0.000 0.000 0.274 302 S C 0.454 175.041 174.600 -0.022 0.000 1.309 302 S CA 0.416 58.608 58.200 -0.013 0.000 1.043 302 S CB 1.031 64.226 63.200 -0.008 0.000 0.939 302 S HN 1.732 nan 8.310 nan 0.000 0.504 303 G N 2.516 111.305 108.800 -0.018 0.000 2.083 303 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.199 303 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.199 303 G C -2.726 172.160 174.900 -0.022 0.000 2.367 303 G CA -0.290 44.793 45.100 -0.028 0.000 1.555 303 G HN 0.783 nan 8.290 nan 0.000 0.490 304 P HA 0.356 nan 4.420 nan 0.000 0.269 304 P C -2.429 174.897 177.300 0.043 0.000 1.217 304 P CA -0.663 62.443 63.100 0.010 0.000 0.783 304 P CB -0.012 31.724 31.700 0.061 0.000 0.898 305 P HA 0.030 nan 4.420 nan 0.000 0.269 305 P C -0.443 176.870 177.300 0.021 0.000 1.209 305 P CA 0.127 63.249 63.100 0.037 0.000 0.776 305 P CB 0.182 31.901 31.700 0.031 0.000 0.876 306 K N 4.000 124.405 120.400 0.008 0.000 2.121 306 K HA 0.225 4.545 4.320 -0.000 0.000 0.235 306 K C 0.554 177.131 176.600 -0.039 0.000 1.200 306 K CA 0.140 56.431 56.287 0.006 0.000 1.115 306 K CB -1.108 31.403 32.500 0.020 0.000 1.474 306 K HN 0.538 nan 8.250 nan 0.000 0.295 307 I N -1.560 118.942 120.570 -0.113 0.000 3.239 307 I HA 0.433 4.603 4.170 -0.000 0.000 0.314 307 I C 0.338 176.294 176.117 -0.268 0.000 1.126 307 I CA -1.085 60.014 61.300 -0.335 0.000 0.973 307 I CB 1.937 39.388 38.000 -0.916 0.000 1.252 307 I HN 0.043 nan 8.210 nan 0.000 0.463 308 N N 1.550 120.005 118.700 -0.409 0.000 2.338 308 N HA 0.245 4.985 4.740 -0.000 0.000 0.251 308 N C -0.914 174.075 175.510 -0.869 0.000 1.199 308 N CA -0.361 52.478 53.050 -0.352 0.000 0.879 308 N CB 0.024 38.481 38.487 -0.051 0.000 1.159 308 N HN 0.696 nan 8.380 nan 0.000 0.514 309 F N -1.821 117.564 119.950 -0.941 0.000 2.662 309 F HA 0.646 5.173 4.527 -0.000 0.000 0.312 309 F C -0.900 174.388 175.800 -0.853 0.000 1.113 309 F CA -1.721 55.653 58.000 -1.043 0.000 0.951 309 F CB 0.710 39.070 39.000 -1.067 0.000 1.344 309 F HN -0.262 nan 8.300 nan 0.000 0.462 310 I N 3.092 123.446 120.570 -0.360 0.000 2.428 310 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 310 I C -0.537 175.683 176.117 0.172 0.000 1.019 310 I CA -0.230 60.970 61.300 -0.166 0.000 1.351 310 I CB 1.086 39.036 38.000 -0.082 0.000 1.412 310 I HN 0.792 nan 8.210 nan 0.000 0.513 311 N N 3.012 121.855 118.700 0.239 0.000 3.039 311 N HA 0.214 4.954 4.740 -0.000 0.000 0.257 311 N C -0.228 175.458 175.510 0.293 0.000 1.497 311 N CA -0.700 52.525 53.050 0.291 0.000 0.861 311 N CB 0.758 39.476 38.487 0.385 0.000 1.479 311 N HN 0.283 nan 8.380 nan 0.000 0.547 312 D N -0.041 120.514 120.400 0.258 0.000 2.183 312 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 312 D C 1.247 177.662 176.300 0.191 0.000 0.969 312 D CA 1.090 55.240 54.000 0.250 0.000 0.842 312 D CB 0.201 41.110 40.800 0.182 0.000 0.957 312 D HN 0.630 nan 8.370 nan 0.000 0.484 313 K N -0.315 120.191 120.400 0.176 0.000 2.057 313 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 313 K C 2.230 178.908 176.600 0.129 0.000 1.050 313 K CA 0.792 57.156 56.287 0.129 0.000 0.935 313 K CB -0.172 32.400 32.500 0.120 0.000 0.715 313 K HN 0.101 nan 8.250 nan 0.000 0.439 314 Y N 0.895 121.218 120.300 0.038 0.000 2.145 314 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 314 Y C 2.173 178.076 175.900 0.005 0.000 1.145 314 Y CA 1.751 59.859 58.100 0.013 0.000 1.148 314 Y CB -0.564 37.906 38.460 0.017 0.000 0.981 314 Y HN 0.139 nan 8.280 nan 0.000 0.507 315 c N 0.735 119.358 118.600 0.039 0.000 2.413 315 c HA -0.159 4.411 4.570 -0.000 0.000 0.276 315 c C 3.081 177.110 174.090 -0.101 0.000 1.248 315 c CA 1.202 57.458 56.329 -0.122 0.000 1.742 315 c CB -1.856 40.629 42.510 -0.042 0.000 2.017 315 c HN 0.766 nan 8.230 nan 0.000 0.481 316 A N 0.681 123.503 122.820 0.003 0.000 1.883 316 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 316 A C 2.380 179.927 177.584 -0.062 0.000 1.186 316 A CA 2.207 54.244 52.037 0.000 0.000 0.624 316 A CB -1.017 18.004 19.000 0.035 0.000 0.822 316 A HN 0.605 nan 8.150 nan 0.000 0.444 317 A N -0.503 122.260 122.820 -0.094 0.000 2.019 317 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 317 A C 2.033 179.497 177.584 -0.200 0.000 1.164 317 A CA 2.101 54.065 52.037 -0.122 0.000 0.644 317 A CB -1.044 17.892 19.000 -0.107 0.000 0.805 317 A HN 0.787 nan 8.150 nan 0.000 0.449 318 T N -4.226 110.136 114.554 -0.320 0.000 3.206 318 T HA 0.443 4.793 4.350 -0.000 0.000 0.253 318 T C 1.087 175.670 174.700 -0.195 0.000 1.042 318 T CA 0.757 62.662 62.100 -0.325 0.000 0.931 318 T CB -0.037 68.478 68.868 -0.587 0.000 1.029 318 T HN 1.615 nan 8.240 nan 0.000 0.564 319 G N 1.070 109.793 108.800 -0.129 0.000 2.160 319 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.244 319 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.244 319 G C 0.335 175.202 174.900 -0.055 0.000 1.022 319 G CA -0.312 44.744 45.100 -0.074 0.000 0.741 319 G HN 1.190 nan 8.290 nan 0.000 0.508 320 A N 0.202 122.987 122.820 -0.059 0.000 3.091 320 A HA 0.538 4.858 4.320 -0.000 0.000 0.264 320 A C 1.567 179.191 177.584 0.068 0.000 1.673 320 A CA 0.480 52.508 52.037 -0.015 0.000 1.362 320 A CB -0.233 18.712 19.000 -0.091 0.000 1.137 320 A HN 0.353 nan 8.150 nan 0.000 0.617 321 N N 0.850 119.574 118.700 0.040 0.000 2.084 321 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 321 N C 1.347 176.888 175.510 0.052 0.000 1.030 321 N CA 1.603 54.677 53.050 0.040 0.000 0.849 321 N CB -0.068 38.429 38.487 0.017 0.000 1.012 321 N HN 0.651 nan 8.380 nan 0.000 0.423 322 E N 0.151 120.385 120.200 0.056 0.000 2.106 322 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 322 E C 1.764 178.406 176.600 0.070 0.000 0.984 322 E CA 0.457 56.885 56.400 0.047 0.000 0.806 322 E CB -0.374 29.351 29.700 0.042 0.000 0.750 322 E HN 0.417 nan 8.360 nan 0.000 0.458 323 Y N 0.326 120.613 120.300 -0.021 0.000 2.053 323 Y HA -0.311 4.239 4.550 -0.000 0.000 0.277 323 Y C 1.933 177.827 175.900 -0.010 0.000 1.159 323 Y CA 1.978 60.066 58.100 -0.019 0.000 1.125 323 Y CB -0.169 38.276 38.460 -0.025 0.000 0.969 323 Y HN 0.032 nan 8.280 nan 0.000 0.492 324 M N 0.056 119.719 119.600 0.104 0.000 2.117 324 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 324 M C 2.327 178.600 176.300 -0.045 0.000 1.065 324 M CA 1.674 56.981 55.300 0.012 0.000 1.114 324 M CB -1.339 31.307 32.600 0.077 0.000 1.361 324 M HN 0.317 nan 8.290 nan 0.000 0.408 325 R N 0.445 120.932 120.500 -0.022 0.000 2.120 325 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 325 R C 1.572 177.836 176.300 -0.060 0.000 1.123 325 R CA 0.964 57.044 56.100 -0.032 0.000 0.975 325 R CB -0.060 30.230 30.300 -0.016 0.000 0.866 325 R HN 0.352 nan 8.270 nan 0.000 0.446 326 L N -0.715 120.456 121.223 -0.087 0.000 2.628 326 L HA 0.242 4.582 4.340 -0.000 0.000 0.229 326 L C 0.873 177.656 176.870 -0.145 0.000 1.137 326 L CA 0.457 55.234 54.840 -0.105 0.000 0.909 326 L CB 0.922 42.926 42.059 -0.091 0.000 1.137 326 L HN 0.526 nan 8.230 nan 0.000 0.470 327 G N -1.085 107.615 108.800 -0.167 0.000 2.168 327 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.197 327 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.197 327 G C 0.783 175.518 174.900 -0.274 0.000 0.997 327 G CA -0.127 44.869 45.100 -0.173 0.000 0.658 327 G HN 0.622 nan 8.290 nan 0.000 0.513 328 G N -0.348 108.139 108.800 -0.521 0.000 2.627 328 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.312 328 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.312 328 G C 1.259 175.777 174.900 -0.636 0.000 1.299 328 G CA 1.801 46.342 45.100 -0.932 0.000 0.989 328 G HN 1.352 nan 8.290 nan 0.000 0.547 329 T N 0.733 115.184 114.554 -0.173 0.000 2.867 329 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 329 T C 2.224 176.924 174.700 0.000 0.000 1.057 329 T CA 1.919 64.054 62.100 0.059 0.000 1.136 329 T CB -0.160 68.824 68.868 0.194 0.000 0.874 329 T HN 0.629 nan 8.240 nan 0.000 0.466 330 K N 0.906 121.288 120.400 -0.030 0.000 2.057 330 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 330 K C 2.487 179.058 176.600 -0.047 0.000 1.049 330 K CA 1.467 57.739 56.287 -0.024 0.000 0.931 330 K CB -0.101 32.384 32.500 -0.024 0.000 0.714 330 K HN 0.205 nan 8.250 nan 0.000 0.440 331 Q N 0.635 120.381 119.800 -0.091 0.000 2.084 331 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 331 Q C 2.045 178.001 176.000 -0.073 0.000 0.978 331 Q CA 1.939 57.686 55.803 -0.093 0.000 0.844 331 Q CB -0.172 28.487 28.738 -0.133 0.000 0.898 331 Q HN 0.354 nan 8.270 nan 0.000 0.426 332 M N -0.705 118.852 119.600 -0.071 0.000 2.099 332 M HA 0.027 4.507 4.480 -0.000 0.000 0.262 332 M C 1.889 178.174 176.300 -0.025 0.000 1.067 332 M CA 2.303 57.590 55.300 -0.022 0.000 1.124 332 M CB -0.769 31.859 32.600 0.046 0.000 1.353 332 M HN 0.247 nan 8.290 nan 0.000 0.410 333 G N -0.512 108.280 108.800 -0.013 0.000 2.448 333 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 333 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 333 G C 1.140 176.028 174.900 -0.019 0.000 1.127 333 G CA 1.112 46.203 45.100 -0.016 0.000 0.766 333 G HN 0.479 nan 8.290 nan 0.000 0.552 334 D N 1.074 121.461 120.400 -0.022 0.000 2.097 334 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 334 D C 2.851 179.140 176.300 -0.018 0.000 0.984 334 D CA 1.217 55.206 54.000 -0.018 0.000 0.826 334 D CB -0.463 40.322 40.800 -0.025 0.000 0.973 334 D HN 0.283 nan 8.370 nan 0.000 0.460 335 A N 0.770 123.573 122.820 -0.030 0.000 1.908 335 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 335 A C 2.284 179.846 177.584 -0.038 0.000 1.181 335 A CA 1.569 53.587 52.037 -0.033 0.000 0.627 335 A CB -0.628 18.346 19.000 -0.043 0.000 0.818 335 A HN 0.161 nan 8.150 nan 0.000 0.445 336 M N -0.202 119.362 119.600 -0.059 0.000 2.108 336 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 336 M C 2.396 178.693 176.300 -0.004 0.000 1.066 336 M CA 1.911 57.158 55.300 -0.088 0.000 1.107 336 M CB -0.392 32.114 32.600 -0.156 0.000 1.356 336 M HN 0.400 nan 8.290 nan 0.000 0.406 337 S N 0.023 115.738 115.700 0.025 0.000 2.368 337 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 337 S C 1.832 176.518 174.600 0.143 0.000 1.029 337 S CA 1.080 59.325 58.200 0.075 0.000 0.988 337 S CB -0.336 62.881 63.200 0.029 0.000 0.838 337 S HN 0.440 nan 8.310 nan 0.000 0.462 338 R N 0.877 121.435 120.500 0.096 0.000 2.152 338 R HA 0.130 4.470 4.340 -0.000 0.000 0.232 338 R C 0.891 177.326 176.300 0.225 0.000 1.117 338 R CA 0.679 56.848 56.100 0.116 0.000 0.981 338 R CB -0.266 30.062 30.300 0.047 0.000 0.870 338 R HN 0.435 nan 8.270 nan 0.000 0.451 339 G N 0.544 109.424 108.800 0.134 0.000 3.187 339 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.682 339 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.682 339 G C -0.826 173.982 174.900 -0.154 0.000 1.266 339 G CA -0.936 44.072 45.100 -0.153 0.000 0.902 339 G HN -0.030 nan 8.290 nan 0.000 0.589 340 M N 1.214 120.677 119.600 -0.228 0.000 2.619 340 M HA 0.619 5.099 4.480 -0.000 0.000 0.297 340 M C 0.214 176.396 176.300 -0.195 0.000 1.229 340 M CA -1.180 54.012 55.300 -0.180 0.000 0.860 340 M CB 2.659 35.155 32.600 -0.174 0.000 1.741 340 M HN 0.365 nan 8.290 nan 0.000 0.462 341 V N 2.297 122.084 119.914 -0.212 0.000 2.509 341 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 341 V C -0.502 175.443 176.094 -0.248 0.000 1.047 341 V CA -0.763 61.388 62.300 -0.248 0.000 0.952 341 V CB 1.432 32.990 31.823 -0.441 0.000 0.988 341 V HN 0.586 nan 8.190 nan 0.000 0.469 342 L N 5.426 126.536 121.223 -0.188 0.000 2.315 342 L HA 0.659 4.999 4.340 -0.000 0.000 0.283 342 L C 0.315 177.068 176.870 -0.195 0.000 1.089 342 L CA 0.390 55.114 54.840 -0.195 0.000 0.833 342 L CB 0.310 42.308 42.059 -0.101 0.000 1.170 342 L HN 0.787 nan 8.230 nan 0.000 0.442 343 A N 6.578 129.176 122.820 -0.369 0.000 2.355 343 A HA 0.877 5.197 4.320 -0.000 0.000 0.324 343 A C -0.731 176.621 177.584 -0.387 0.000 1.117 343 A CA -0.660 51.146 52.037 -0.385 0.000 0.785 343 A CB 1.133 19.724 19.000 -0.681 0.000 1.254 343 A HN 0.734 nan 8.150 nan 0.000 0.453 344 M N 1.936 121.409 119.600 -0.211 0.000 2.326 344 M HA 0.473 4.953 4.480 -0.000 0.000 0.292 344 M C -0.402 175.944 176.300 0.077 0.000 1.081 344 M CA -0.209 55.029 55.300 -0.104 0.000 0.919 344 M CB 2.573 35.051 32.600 -0.202 0.000 1.634 344 M HN 0.956 nan 8.290 nan 0.000 0.451 345 S N 1.679 117.548 115.700 0.282 0.000 2.671 345 S HA 0.919 5.389 4.470 -0.000 0.000 0.277 345 S C -1.144 173.708 174.600 0.420 0.000 1.165 345 S CA -0.852 57.522 58.200 0.289 0.000 0.822 345 S CB 1.999 65.340 63.200 0.234 0.000 1.150 345 S HN 0.498 nan 8.310 nan 0.000 0.479 346 V N 1.094 121.211 119.914 0.339 0.000 2.531 346 V HA 0.880 5.000 4.120 -0.000 0.000 0.301 346 V C -0.647 175.652 176.094 0.342 0.000 1.034 346 V CA -0.520 61.956 62.300 0.293 0.000 0.865 346 V CB 0.712 32.611 31.823 0.127 0.000 0.995 346 V HN 1.127 nan 8.190 nan 0.000 0.424 347 W N 3.848 125.152 121.300 0.007 0.000 2.959 347 W HA 0.807 5.467 4.660 -0.000 0.000 0.358 347 W C -2.364 174.205 176.519 0.082 0.000 1.228 347 W CA -1.132 56.172 57.345 -0.067 0.000 1.183 347 W CB 1.312 30.751 29.460 -0.034 0.000 1.467 347 W HN 0.792 nan 8.180 nan 0.000 0.578 348 W N 0.523 121.888 121.300 0.107 0.000 3.060 348 W HA 0.757 5.417 4.660 -0.000 0.000 0.346 348 W C -1.643 174.933 176.519 0.095 0.000 1.194 348 W CA -2.692 54.605 57.345 -0.081 0.000 1.105 348 W CB 0.685 30.111 29.460 -0.057 0.000 1.487 348 W HN 0.558 nan 8.180 nan 0.000 0.592 349 S N 0.028 115.979 115.700 0.419 0.000 2.736 349 S HA 0.248 4.718 4.470 -0.000 0.000 0.285 349 S C -0.036 174.744 174.600 0.300 0.000 1.163 349 S CA -0.312 58.122 58.200 0.390 0.000 1.025 349 S CB 1.376 64.787 63.200 0.351 0.000 1.030 349 S HN 0.539 nan 8.310 nan 0.000 0.486 350 E N 3.266 123.623 120.200 0.261 0.000 2.347 350 E HA 0.125 4.475 4.350 -0.000 0.000 0.196 350 E C 1.687 178.459 176.600 0.286 0.000 1.008 350 E CA 1.372 57.905 56.400 0.221 0.000 0.852 350 E CB -0.127 29.663 29.700 0.150 0.000 0.783 350 E HN 0.822 nan 8.360 nan 0.000 0.505 351 G N 0.147 109.080 108.800 0.222 0.000 2.510 351 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.212 351 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.212 351 G C 0.885 175.779 174.900 -0.010 0.000 1.151 351 G CA 0.755 45.923 45.100 0.114 0.000 0.817 351 G HN 0.369 nan 8.290 nan 0.000 0.534 352 D N -1.831 118.589 120.400 0.032 0.000 2.516 352 D HA 0.056 4.696 4.640 -0.000 0.000 0.241 352 D C 0.588 176.835 176.300 -0.089 0.000 1.246 352 D CA -0.731 53.197 54.000 -0.120 0.000 0.808 352 D CB -0.392 40.447 40.800 0.066 0.000 1.147 352 D HN 0.099 nan 8.370 nan 0.000 0.527 353 F N 0.273 120.219 119.950 -0.006 0.000 3.084 353 F HA -0.257 4.270 4.527 0.000 0.000 0.286 353 F C 0.970 176.671 175.800 -0.165 0.000 0.855 353 F CA 0.521 58.468 58.000 -0.088 0.000 1.091 353 F CB -2.490 36.445 39.000 -0.108 0.000 1.177 353 F HN 0.161 nan 8.300 nan 0.000 0.542 354 M N -2.126 117.455 119.600 -0.032 0.000 2.872 354 M HA -0.251 4.229 4.480 -0.000 0.000 0.200 354 M C 1.331 177.285 176.300 -0.578 0.000 0.582 354 M CA 0.926 55.969 55.300 -0.427 0.000 0.706 354 M CB -1.411 30.886 32.600 -0.505 0.000 2.560 354 M HN 0.484 nan 8.290 nan 0.000 0.476 355 A N 0.222 122.900 122.820 -0.236 0.000 1.986 355 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 355 A C 1.624 179.105 177.584 -0.173 0.000 1.171 355 A CA 1.920 53.864 52.037 -0.156 0.000 0.640 355 A CB -0.971 18.002 19.000 -0.044 0.000 0.811 355 A HN 1.035 nan 8.150 nan 0.000 0.451 356 W N -1.128 120.141 121.300 -0.051 0.000 2.465 356 W HA 0.012 4.672 4.660 0.000 0.000 0.268 356 W C 1.309 177.751 176.519 -0.128 0.000 1.242 356 W CA 0.989 58.288 57.345 -0.078 0.000 1.248 356 W CB -0.793 28.621 29.460 -0.076 0.000 1.118 356 W HN 0.322 nan 8.180 nan 0.000 0.587 357 L N 2.593 123.229 121.223 -0.977 0.000 2.221 357 L HA 0.058 4.398 4.340 -0.000 0.000 0.202 357 L C 0.875 177.520 176.870 -0.376 0.000 1.074 357 L CA 2.355 56.689 54.840 -0.844 0.000 0.795 357 L CB -0.648 40.556 42.059 -1.425 0.000 0.960 357 L HN -0.042 nan 8.230 nan 0.000 0.458 358 D N -2.053 118.155 120.400 -0.321 0.000 2.673 358 D HA 0.193 4.833 4.640 -0.000 0.000 0.278 358 D C -0.037 176.200 176.300 -0.105 0.000 1.393 358 D CA -0.196 53.703 54.000 -0.168 0.000 0.805 358 D CB 0.036 40.736 40.800 -0.167 0.000 1.110 358 D HN 0.346 nan 8.370 nan 0.000 0.476 359 Q N -0.322 119.425 119.800 -0.087 0.000 2.451 359 Q HA 0.559 4.899 4.340 -0.000 0.000 0.281 359 Q C 0.669 176.656 176.000 -0.022 0.000 1.099 359 Q CA -0.801 54.974 55.803 -0.046 0.000 0.806 359 Q CB 2.534 31.247 28.738 -0.042 0.000 1.419 359 Q HN 0.145 nan 8.270 nan 0.000 0.427 360 G N 0.147 108.941 108.800 -0.011 0.000 2.622 360 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.307 360 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.307 360 G C 0.829 175.730 174.900 0.002 0.000 1.226 360 G CA 0.792 45.891 45.100 -0.002 0.000 0.997 360 G HN 1.055 nan 8.290 nan 0.000 0.551 361 V N -1.329 118.588 119.914 0.005 0.000 3.078 361 V HA 0.411 4.531 4.120 -0.000 0.000 0.265 361 V C 2.731 178.833 176.094 0.014 0.000 1.122 361 V CA 2.420 64.724 62.300 0.007 0.000 1.141 361 V CB -0.804 31.020 31.823 0.002 0.000 0.735 361 V HN 1.998 nan 8.190 nan 0.000 0.498 362 A N -0.007 122.821 122.820 0.012 0.000 2.030 362 A HA 0.658 4.978 4.320 -0.000 0.000 0.215 362 A C 1.374 178.964 177.584 0.009 0.000 1.164 362 A CA 1.085 53.132 52.037 0.017 0.000 0.697 362 A CB -0.297 18.703 19.000 0.000 0.000 0.827 362 A HN 1.094 nan 8.150 nan 0.000 0.457 363 G N -1.798 107.001 108.800 -0.002 0.000 2.490 363 G HA2 0.442 4.402 3.960 -0.000 0.000 0.308 363 G HA3 0.442 4.402 3.960 -0.000 0.000 0.308 363 G C -2.961 171.938 174.900 -0.002 0.000 1.286 363 G CA 0.195 45.294 45.100 -0.000 0.000 0.825 363 G HN -0.158 nan 8.290 nan 0.000 0.479 364 P HA 0.288 nan 4.420 nan 0.000 0.258 364 P C 0.148 177.438 177.300 -0.017 0.000 1.416 364 P CA -0.101 62.997 63.100 -0.002 0.000 0.927 364 P CB -0.058 31.645 31.700 0.005 0.000 1.444 365 c N 1.137 119.719 118.600 -0.030 0.000 2.398 365 c HA 0.401 4.971 4.570 -0.000 0.000 0.364 365 c C 1.052 175.132 174.090 -0.017 0.000 1.219 365 c CA -0.143 56.167 56.329 -0.032 0.000 2.312 365 c CB 0.759 43.240 42.510 -0.049 0.000 2.428 365 c HN 0.340 nan 8.230 nan 0.000 0.564 366 D N 0.874 121.268 120.400 -0.011 0.000 2.478 366 D HA 0.452 5.092 4.640 -0.000 0.000 0.274 366 D C 0.650 176.965 176.300 0.025 0.000 1.234 366 D CA -0.412 53.590 54.000 0.003 0.000 1.069 366 D CB 0.477 41.277 40.800 0.001 0.000 1.113 366 D HN 0.512 nan 8.370 nan 0.000 0.571 367 A N -1.403 121.440 122.820 0.039 0.000 2.238 367 A HA 0.177 4.497 4.320 -0.000 0.000 0.208 367 A C 1.378 179.075 177.584 0.190 0.000 1.177 367 A CA 1.290 53.373 52.037 0.076 0.000 0.804 367 A CB -0.930 18.090 19.000 0.035 0.000 0.823 367 A HN 0.679 nan 8.150 nan 0.000 0.482 368 T N -4.037 110.596 114.554 0.131 0.000 3.029 368 T HA 0.032 4.382 4.350 -0.000 0.000 0.256 368 T C 1.297 175.955 174.700 -0.070 0.000 0.914 368 T CA 0.580 62.747 62.100 0.112 0.000 0.880 368 T CB -0.468 68.434 68.868 0.056 0.000 1.246 368 T HN 0.545 nan 8.240 nan 0.000 0.523 369 E N 1.792 121.955 120.200 -0.061 0.000 2.265 369 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 369 E C 2.195 178.677 176.600 -0.197 0.000 0.996 369 E CA 1.134 57.462 56.400 -0.120 0.000 0.832 369 E CB -0.790 28.863 29.700 -0.079 0.000 0.756 369 E HN 0.556 nan 8.360 nan 0.000 0.491 370 G N 1.658 110.347 108.800 -0.184 0.000 2.484 370 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 370 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 370 G C 0.528 175.060 174.900 -0.612 0.000 1.130 370 G CA 0.168 45.126 45.100 -0.238 0.000 0.784 370 G HN 0.233 nan 8.290 nan 0.000 0.543 371 D N 0.843 120.550 120.400 -1.155 0.000 2.525 371 D HA 0.017 4.657 4.640 -0.000 0.000 0.235 371 D C -1.170 174.577 176.300 -0.921 0.000 1.137 371 D CA -1.319 51.683 54.000 -1.664 0.000 0.868 371 D CB 1.675 41.702 40.800 -1.289 0.000 1.180 371 D HN 0.010 nan 8.370 nan 0.000 0.465 372 P HA -0.154 nan 4.420 nan 0.000 0.218 372 P C 1.237 178.030 177.300 -0.846 0.000 1.148 372 P CA 1.348 63.710 63.100 -1.229 0.000 0.822 372 P CB 0.068 30.731 31.700 -1.728 0.000 0.784 373 K N -0.396 119.665 120.400 -0.564 0.000 2.148 373 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 373 K C 1.297 177.730 176.600 -0.278 0.000 1.050 373 K CA 1.360 57.444 56.287 -0.339 0.000 0.942 373 K CB -0.337 32.012 32.500 -0.252 0.000 0.724 373 K HN 0.066 nan 8.250 nan 0.000 0.446 374 N N 0.994 119.500 118.700 -0.323 0.000 2.368 374 N HA 0.012 4.751 4.740 -0.000 0.000 0.176 374 N C 2.035 177.417 175.510 -0.214 0.000 1.021 374 N CA 0.644 53.555 53.050 -0.232 0.000 0.888 374 N CB -0.063 38.291 38.487 -0.222 0.000 0.995 374 N HN 0.195 nan 8.380 nan 0.000 0.437 375 I N 1.540 121.932 120.570 -0.296 0.000 2.113 375 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 375 I C 2.234 178.288 176.117 -0.105 0.000 1.064 375 I CA 1.370 62.549 61.300 -0.201 0.000 1.320 375 I CB -0.578 37.281 38.000 -0.234 0.000 1.028 375 I HN -0.010 nan 8.210 nan 0.000 0.406 376 V N -1.484 118.364 119.914 -0.111 0.000 2.913 376 V HA -0.185 3.935 4.120 -0.000 0.000 0.260 376 V C 2.150 178.227 176.094 -0.029 0.000 1.098 376 V CA 1.355 63.645 62.300 -0.018 0.000 1.121 376 V CB -0.956 30.876 31.823 0.015 0.000 0.714 376 V HN 0.380 nan 8.190 nan 0.000 0.487 377 K N 0.785 121.148 120.400 -0.062 0.000 2.007 377 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 377 K C 2.165 178.742 176.600 -0.039 0.000 1.047 377 K CA 1.586 57.843 56.287 -0.050 0.000 0.937 377 K CB -0.515 31.947 32.500 -0.065 0.000 0.718 377 K HN 0.419 nan 8.250 nan 0.000 0.438 378 V N 0.731 120.616 119.914 -0.048 0.000 2.261 378 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 378 V C 0.920 177.003 176.094 -0.018 0.000 1.047 378 V CA 1.422 63.701 62.300 -0.036 0.000 1.015 378 V CB -0.326 31.469 31.823 -0.046 0.000 0.642 378 V HN 0.367 nan 8.190 nan 0.000 0.446 379 Q N 0.197 119.992 119.800 -0.009 0.000 2.337 379 Q HA 0.301 4.641 4.340 -0.000 0.000 0.264 379 Q C -2.080 173.939 176.000 0.032 0.000 1.007 379 Q CA -1.965 53.845 55.803 0.012 0.000 0.727 379 Q CB 2.252 31.001 28.738 0.018 0.000 1.256 379 Q HN 0.135 nan 8.270 nan 0.000 0.467 380 P HA -0.086 nan 4.420 nan 0.000 0.217 380 P C -0.449 176.886 177.300 0.059 0.000 1.150 380 P CA 0.955 64.078 63.100 0.038 0.000 0.832 380 P CB 0.445 32.159 31.700 0.023 0.000 0.787 381 N N 0.077 118.807 118.700 0.049 0.000 2.841 381 N HA 0.245 4.985 4.740 -0.000 0.000 0.257 381 N C -2.763 172.775 175.510 0.046 0.000 1.396 381 N CA -1.369 51.709 53.050 0.047 0.000 0.823 381 N CB 1.137 39.640 38.487 0.028 0.000 1.162 381 N HN 0.089 nan 8.380 nan 0.000 0.503 382 P HA -0.008 nan 4.420 nan 0.000 0.263 382 P C -0.130 177.191 177.300 0.034 0.000 1.195 382 P CA 0.555 63.693 63.100 0.064 0.000 0.762 382 P CB 0.658 32.428 31.700 0.118 0.000 0.799 383 E N 1.717 121.934 120.200 0.027 0.000 2.442 383 E HA 0.777 5.127 4.350 -0.000 0.000 0.271 383 E C -1.774 174.827 176.600 0.003 0.000 1.002 383 E CA -1.239 55.169 56.400 0.014 0.000 0.864 383 E CB 1.926 31.631 29.700 0.007 0.000 1.573 383 E HN 0.177 nan 8.360 nan 0.000 0.456 384 V N 0.185 120.082 119.914 -0.029 0.000 2.924 384 V HA 0.465 4.585 4.120 -0.000 0.000 0.300 384 V C -1.808 174.168 176.094 -0.197 0.000 1.227 384 V CA -0.133 62.091 62.300 -0.127 0.000 0.954 384 V CB 2.430 34.154 31.823 -0.164 0.000 1.055 384 V HN 0.856 nan 8.190 nan 0.000 0.429 385 T N 7.423 121.820 114.554 -0.262 0.000 2.833 385 T HA 0.615 4.965 4.350 -0.000 0.000 0.297 385 T C -0.899 173.636 174.700 -0.275 0.000 1.015 385 T CA 0.037 62.028 62.100 -0.182 0.000 0.963 385 T CB 0.513 69.335 68.868 -0.077 0.000 0.955 385 T HN 0.402 nan 8.240 nan 0.000 0.449 386 F N 2.719 122.695 119.950 0.044 0.000 2.404 386 F HA 0.639 5.166 4.527 -0.000 0.000 0.339 386 F C 1.095 176.917 175.800 0.038 0.000 1.105 386 F CA -0.463 57.563 58.000 0.044 0.000 1.087 386 F CB 1.370 40.357 39.000 -0.022 0.000 1.143 386 F HN 0.568 nan 8.300 nan 0.000 0.491 387 S N 0.885 116.730 115.700 0.242 0.000 2.671 387 S HA 0.449 4.919 4.470 -0.000 0.000 0.277 387 S C -0.502 174.182 174.600 0.140 0.000 1.165 387 S CA -1.172 57.115 58.200 0.146 0.000 0.822 387 S CB 1.442 64.689 63.200 0.078 0.000 1.150 387 S HN 0.656 nan 8.310 nan 0.000 0.479 388 N N -0.019 118.758 118.700 0.129 0.000 2.714 388 N HA -0.156 4.584 4.740 -0.000 0.000 0.252 388 N C -0.821 174.756 175.510 0.111 0.000 1.014 388 N CA 0.547 53.682 53.050 0.142 0.000 0.735 388 N CB -1.647 36.857 38.487 0.028 0.000 0.924 388 N HN 0.702 nan 8.380 nan 0.000 0.540 389 I N 1.229 121.857 120.570 0.098 0.000 2.618 389 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 389 I C 0.848 176.933 176.117 -0.054 0.000 1.146 389 I CA 0.321 61.585 61.300 -0.060 0.000 1.425 389 I CB 0.385 38.338 38.000 -0.078 0.000 1.383 389 I HN 0.179 nan 8.210 nan 0.000 0.562 390 R N 6.580 126.945 120.500 -0.225 0.000 2.510 390 R HA 0.602 4.942 4.340 -0.000 0.000 0.287 390 R C -1.651 174.526 176.300 -0.205 0.000 1.084 390 R CA -0.775 55.272 56.100 -0.089 0.000 0.934 390 R CB 1.021 31.316 30.300 -0.009 0.000 1.201 390 R HN 0.386 nan 8.270 nan 0.000 0.431 391 I N 1.439 121.954 120.570 -0.091 0.000 2.460 391 I HA 0.814 4.984 4.170 -0.000 0.000 0.298 391 I C 0.663 176.817 176.117 0.062 0.000 0.989 391 I CA -0.084 61.229 61.300 0.022 0.000 1.173 391 I CB 2.111 40.188 38.000 0.128 0.000 1.338 391 I HN 0.965 nan 8.210 nan 0.000 0.456 392 G N 3.512 112.365 108.800 0.088 0.000 2.333 392 G HA2 0.222 4.182 3.960 -0.000 0.000 0.288 392 G HA3 0.222 4.182 3.960 -0.000 0.000 0.288 392 G C -1.661 173.278 174.900 0.065 0.000 1.286 392 G CA -0.989 44.153 45.100 0.069 0.000 0.865 392 G HN 0.592 nan 8.290 nan 0.000 0.506 393 E N -0.073 120.154 120.200 0.044 0.000 2.398 393 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 393 E C 0.133 176.747 176.600 0.024 0.000 1.046 393 E CA -0.432 55.989 56.400 0.036 0.000 0.908 393 E CB 1.343 31.056 29.700 0.022 0.000 0.963 393 E HN 0.419 nan 8.360 nan 0.000 0.431 394 I N 2.641 123.221 120.570 0.017 0.000 2.845 394 I HA -0.044 4.126 4.170 -0.000 0.000 0.290 394 I C 1.306 177.417 176.117 -0.011 0.000 1.202 394 I CA 1.465 62.760 61.300 -0.008 0.000 1.406 394 I CB -0.303 37.678 38.000 -0.033 0.000 1.383 394 I HN 0.996 nan 8.210 nan 0.000 0.549 395 G N 4.106 112.903 108.800 -0.005 0.000 2.163 395 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.213 395 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.213 395 G C 0.581 175.482 174.900 0.001 0.000 0.991 395 G CA 0.279 45.380 45.100 0.001 0.000 0.653 395 G HN 0.737 nan 8.290 nan 0.000 0.518 396 S N -1.075 114.625 115.700 0.000 0.000 2.666 396 S HA 0.253 4.723 4.470 -0.000 0.000 0.239 396 S C 1.831 176.421 174.600 -0.016 0.000 1.031 396 S CA 1.357 59.554 58.200 -0.005 0.000 1.015 396 S CB 0.313 63.513 63.200 0.000 0.000 0.981 396 S HN 1.156 nan 8.310 nan 0.000 0.547 397 T N 0.202 114.743 114.554 -0.022 0.000 3.031 397 T HA 0.223 4.573 4.350 -0.000 0.000 0.254 397 T C 1.076 175.739 174.700 -0.061 0.000 1.060 397 T CA 0.678 62.748 62.100 -0.049 0.000 1.135 397 T CB -0.388 68.442 68.868 -0.062 0.000 0.896 397 T HN 0.462 nan 8.240 nan 0.000 0.472 398 S N 0.000 115.681 115.700 -0.031 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 398 S CB 0.000 63.215 63.200 0.026 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517