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 2ovw_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 0.000 174.590 174.700 -0.183 0.000 1.109 2 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 2 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 3 P HA 0.270 nan 4.420 nan 0.000 0.269 3 P C -0.323 176.844 177.300 -0.222 0.000 1.209 3 P CA -0.202 62.654 63.100 -0.407 0.000 0.776 3 P CB 0.455 31.716 31.700 -0.731 0.000 0.876 4 D N 1.488 121.775 120.400 -0.189 0.000 2.469 4 D HA 0.173 4.813 4.640 -0.000 0.000 0.278 4 D C 0.202 176.471 176.300 -0.052 0.000 1.231 4 D CA -0.284 53.662 54.000 -0.090 0.000 1.075 4 D CB 0.250 41.013 40.800 -0.061 0.000 1.121 4 D HN 0.135 nan 8.370 nan 0.000 0.571 5 K N -0.785 119.607 120.400 -0.014 0.000 2.372 5 K HA 0.485 4.805 4.320 -0.000 0.000 0.200 5 K C 0.219 176.844 176.600 0.042 0.000 1.022 5 K CA -0.287 56.010 56.287 0.016 0.000 1.125 5 K CB 0.472 32.977 32.500 0.007 0.000 0.855 5 K HN 0.451 nan 8.250 nan 0.000 0.524 6 A N 2.645 125.491 122.820 0.043 0.000 2.483 6 A HA 0.100 4.420 4.320 -0.000 0.000 0.238 6 A C 0.089 177.739 177.584 0.110 0.000 1.070 6 A CA -0.379 51.695 52.037 0.062 0.000 0.770 6 A CB 0.072 19.102 19.000 0.051 0.000 1.008 6 A HN 0.404 nan 8.150 nan 0.000 0.497 7 K N 1.401 121.858 120.400 0.095 0.000 2.326 7 K HA 0.294 4.614 4.320 -0.000 0.000 0.275 7 K C -0.437 176.244 176.600 0.135 0.000 1.018 7 K CA -0.174 56.180 56.287 0.112 0.000 0.962 7 K CB 0.741 33.283 32.500 0.070 0.000 0.953 7 K HN 0.585 nan 8.250 nan 0.000 0.475 8 E N 2.856 123.146 120.200 0.149 0.000 2.109 8 E HA 0.043 4.393 4.350 -0.000 0.000 0.278 8 E C -1.143 175.367 176.600 -0.150 0.000 0.954 8 E CA -0.291 56.138 56.400 0.048 0.000 0.779 8 E CB 1.121 30.809 29.700 -0.019 0.000 1.093 8 E HN 0.510 nan 8.360 nan 0.000 0.401 9 Q N 3.831 123.571 119.800 -0.102 0.000 2.560 9 Q HA 0.221 4.561 4.340 -0.000 0.000 0.238 9 Q C -1.014 174.790 176.000 -0.325 0.000 1.079 9 Q CA -0.552 55.160 55.803 -0.151 0.000 0.866 9 Q CB 0.670 29.384 28.738 -0.040 0.000 1.153 9 Q HN 0.634 nan 8.270 nan 0.000 0.530 10 H N 1.667 120.568 119.070 -0.282 0.000 2.886 10 H HA 0.103 4.659 4.556 -0.000 0.000 0.329 10 H C -2.108 173.057 175.328 -0.273 0.000 1.044 10 H CA -1.431 54.351 56.048 -0.443 0.000 1.456 10 H CB -0.014 29.606 29.762 -0.237 0.000 1.464 10 H HN 0.318 nan 8.280 nan 0.000 0.573 11 P HA -0.014 nan 4.420 nan 0.000 0.265 11 P C -0.285 177.008 177.300 -0.012 0.000 1.193 11 P CA -0.078 62.934 63.100 -0.147 0.000 0.765 11 P CB 0.611 32.194 31.700 -0.195 0.000 0.823 12 K N 2.777 123.143 120.400 -0.057 0.000 2.118 12 K HA 0.550 4.870 4.320 -0.000 0.000 0.264 12 K C -1.125 175.320 176.600 -0.259 0.000 1.000 12 K CA -0.577 55.525 56.287 -0.309 0.000 0.929 12 K CB 0.314 32.667 32.500 -0.245 0.000 1.021 12 K HN 0.299 nan 8.250 nan 0.000 0.463 13 L N 2.888 123.908 121.223 -0.338 0.000 2.528 13 L HA 0.265 4.605 4.340 -0.000 0.000 0.267 13 L C -1.442 175.285 176.870 -0.237 0.000 0.961 13 L CA -0.103 54.614 54.840 -0.205 0.000 0.866 13 L CB 1.875 43.854 42.059 -0.132 0.000 1.248 13 L HN 0.741 nan 8.230 nan 0.000 0.404 14 E N 2.823 122.900 120.200 -0.205 0.000 2.360 14 E HA 0.505 4.855 4.350 -0.000 0.000 0.269 14 E C -0.340 176.059 176.600 -0.334 0.000 1.022 14 E CA -0.125 56.105 56.400 -0.284 0.000 0.887 14 E CB 0.852 30.412 29.700 -0.235 0.000 0.990 14 E HN 0.654 nan 8.360 nan 0.000 0.426 15 T N -0.203 114.065 114.554 -0.477 0.000 2.865 15 T HA 0.566 4.916 4.350 -0.000 0.000 0.294 15 T C -1.155 173.137 174.700 -0.681 0.000 1.119 15 T CA -0.834 61.023 62.100 -0.406 0.000 1.007 15 T CB 0.738 69.508 68.868 -0.163 0.000 1.225 15 T HN 0.347 nan 8.240 nan 0.000 0.515 16 Y N -0.551 119.708 120.300 -0.070 0.000 2.536 16 Y HA 0.790 5.340 4.550 -0.000 0.000 0.347 16 Y C 0.143 176.013 175.900 -0.051 0.000 1.000 16 Y CA -1.368 56.698 58.100 -0.056 0.000 1.051 16 Y CB 1.754 40.179 38.460 -0.058 0.000 1.259 16 Y HN 0.409 nan 8.280 nan 0.000 0.468 17 R N 1.275 121.838 120.500 0.106 0.000 2.494 17 R HA 0.738 5.078 4.340 -0.000 0.000 0.305 17 R C -1.571 174.772 176.300 0.072 0.000 0.959 17 R CA -0.775 55.364 56.100 0.066 0.000 0.864 17 R CB 1.175 31.500 30.300 0.042 0.000 1.159 17 R HN 0.784 nan 8.270 nan 0.000 0.446 18 c N 0.721 119.353 118.600 0.052 0.000 2.712 18 c HA 0.802 5.372 4.570 -0.000 0.000 0.308 18 c C 0.092 174.197 174.090 0.026 0.000 1.201 18 c CA -0.753 55.597 56.329 0.036 0.000 1.554 18 c CB 2.171 44.691 42.510 0.016 0.000 2.117 18 c HN 0.917 nan 8.230 nan 0.000 0.480 19 T N -1.385 113.180 114.554 0.019 0.000 2.906 19 T HA 0.445 4.795 4.350 -0.000 0.000 0.295 19 T C 0.406 175.110 174.700 0.006 0.000 1.061 19 T CA -0.800 61.308 62.100 0.014 0.000 1.000 19 T CB 1.535 70.412 68.868 0.014 0.000 1.103 19 T HN 0.650 nan 8.240 nan 0.000 0.486 20 K N 0.729 121.131 120.400 0.003 0.000 2.057 20 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 20 K C 2.456 179.055 176.600 -0.002 0.000 1.049 20 K CA 1.405 57.691 56.287 -0.002 0.000 0.931 20 K CB -0.454 32.043 32.500 -0.005 0.000 0.714 20 K HN 0.692 nan 8.250 nan 0.000 0.440 21 A N 1.316 124.137 122.820 0.000 0.000 1.897 21 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 21 A C 2.073 179.659 177.584 0.002 0.000 1.181 21 A CA 1.838 53.875 52.037 0.001 0.000 0.620 21 A CB -0.243 18.758 19.000 0.002 0.000 0.821 21 A HN 0.361 nan 8.150 nan 0.000 0.443 22 S N -2.272 113.431 115.700 0.005 0.000 2.539 22 S HA 0.477 4.947 4.470 -0.000 0.000 0.221 22 S C 1.068 175.673 174.600 0.008 0.000 0.987 22 S CA 0.915 59.119 58.200 0.007 0.000 0.929 22 S CB -0.383 62.823 63.200 0.011 0.000 0.832 22 S HN 2.020 nan 8.310 nan 0.000 0.492 23 G N 0.596 109.398 108.800 0.005 0.000 2.632 23 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.224 23 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.224 23 G C -0.435 174.473 174.900 0.013 0.000 1.341 23 G CA -0.525 44.575 45.100 0.000 0.000 0.880 23 G HN 0.789 nan 8.290 nan 0.000 0.566 24 c N 1.460 120.067 118.600 0.012 0.000 2.273 24 c HA 0.703 5.273 4.570 -0.000 0.000 0.328 24 c C 0.256 174.424 174.090 0.131 0.000 1.275 24 c CA -0.972 55.391 56.329 0.056 0.000 1.704 24 c CB 0.769 43.261 42.510 -0.030 0.000 2.326 24 c HN 0.573 nan 8.230 nan 0.000 0.517 25 K N 2.767 123.254 120.400 0.145 0.000 2.159 25 K HA 0.352 4.672 4.320 -0.000 0.000 0.266 25 K C -0.092 176.577 176.600 0.116 0.000 0.975 25 K CA -0.394 55.963 56.287 0.117 0.000 0.865 25 K CB 1.270 33.801 32.500 0.053 0.000 1.087 25 K HN 0.604 nan 8.250 nan 0.000 0.446 26 K N 2.676 123.114 120.400 0.063 0.000 2.218 26 K HA 0.142 4.462 4.320 -0.000 0.000 0.276 26 K C -0.512 175.971 176.600 -0.196 0.000 1.022 26 K CA -0.029 56.143 56.287 -0.193 0.000 0.946 26 K CB 0.724 33.140 32.500 -0.140 0.000 1.000 26 K HN 0.504 nan 8.250 nan 0.000 0.468 27 Q N 1.381 121.001 119.800 -0.300 0.000 2.389 27 Q HA 0.267 4.607 4.340 -0.000 0.000 0.277 27 Q C -1.156 174.708 176.000 -0.227 0.000 1.082 27 Q CA -0.897 54.789 55.803 -0.196 0.000 0.810 27 Q CB 2.416 31.066 28.738 -0.147 0.000 1.374 27 Q HN 0.492 nan 8.270 nan 0.000 0.422 28 T N 2.218 116.670 114.554 -0.170 0.000 2.767 28 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 28 T C -0.546 174.016 174.700 -0.230 0.000 0.963 28 T CA -0.359 61.605 62.100 -0.226 0.000 1.019 28 T CB 0.346 69.111 68.868 -0.172 0.000 0.923 28 T HN 0.445 nan 8.240 nan 0.000 0.468 29 N N 0.870 119.362 118.700 -0.347 0.000 2.577 29 N HA 0.679 5.419 4.740 -0.000 0.000 0.285 29 N C -1.632 173.538 175.510 -0.568 0.000 1.309 29 N CA -0.729 52.160 53.050 -0.270 0.000 0.798 29 N CB 1.510 39.912 38.487 -0.141 0.000 1.463 29 N HN 0.500 nan 8.380 nan 0.000 0.518 30 Y N -0.153 120.094 120.300 -0.090 0.000 2.576 30 Y HA 0.563 5.113 4.550 -0.000 0.000 0.346 30 Y C -0.588 175.254 175.900 -0.097 0.000 1.018 30 Y CA -0.872 57.156 58.100 -0.119 0.000 1.050 30 Y CB 1.408 39.742 38.460 -0.209 0.000 1.280 30 Y HN 0.143 nan 8.280 nan 0.000 0.474 31 I N 2.422 123.031 120.570 0.065 0.000 2.441 31 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 31 I C -0.975 175.232 176.117 0.151 0.000 0.994 31 I CA -0.820 60.519 61.300 0.065 0.000 1.144 31 I CB 1.633 39.648 38.000 0.026 0.000 1.314 31 I HN 0.333 nan 8.210 nan 0.000 0.445 32 V N 5.982 126.034 119.914 0.230 0.000 2.588 32 V HA 0.768 4.888 4.120 -0.000 0.000 0.304 32 V C 0.130 176.423 176.094 0.332 0.000 1.042 32 V CA -0.463 62.101 62.300 0.440 0.000 0.877 32 V CB 1.877 33.941 31.823 0.402 0.000 0.996 32 V HN 0.900 nan 8.190 nan 0.000 0.425 33 A N 4.312 127.362 122.820 0.382 0.000 2.366 33 A HA 0.454 4.774 4.320 -0.000 0.000 0.249 33 A C 0.150 177.816 177.584 0.136 0.000 1.084 33 A CA -0.090 51.974 52.037 0.044 0.000 0.794 33 A CB 0.210 19.014 19.000 -0.327 0.000 1.034 33 A HN 1.026 nan 8.150 nan 0.000 0.491 34 D N 0.280 120.657 120.400 -0.038 0.000 2.390 34 D HA 0.290 4.930 4.640 -0.000 0.000 0.236 34 D C 1.348 177.851 176.300 0.338 0.000 1.189 34 D CA 0.981 55.086 54.000 0.176 0.000 0.887 34 D CB 0.700 41.528 40.800 0.048 0.000 1.198 34 D HN 0.570 nan 8.370 nan 0.000 0.444 35 A N 2.453 125.473 122.820 0.333 0.000 1.883 35 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 35 A C 2.153 179.841 177.584 0.173 0.000 1.186 35 A CA 2.101 54.265 52.037 0.211 0.000 0.624 35 A CB -1.428 17.628 19.000 0.094 0.000 0.822 35 A HN 0.697 nan 8.150 nan 0.000 0.444 36 G N -0.050 108.835 108.800 0.141 0.000 2.469 36 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 36 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 36 G C 1.475 176.417 174.900 0.070 0.000 1.136 36 G CA 1.210 46.373 45.100 0.105 0.000 0.759 36 G HN 0.518 nan 8.290 nan 0.000 0.562 37 I N -0.054 120.544 120.570 0.046 0.000 2.493 37 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 37 I C 2.387 178.445 176.117 -0.098 0.000 1.160 37 I CA 0.764 62.030 61.300 -0.057 0.000 1.445 37 I CB -0.261 37.656 38.000 -0.138 0.000 1.086 37 I HN 0.148 nan 8.210 nan 0.000 0.433 38 H N 1.050 120.071 119.070 -0.081 0.000 2.421 38 H HA 0.070 4.626 4.556 -0.000 0.000 0.298 38 H C 1.033 176.313 175.328 -0.078 0.000 1.087 38 H CA 0.988 56.983 56.048 -0.088 0.000 1.330 38 H CB -0.335 29.400 29.762 -0.045 0.000 1.388 38 H HN 0.374 nan 8.280 nan 0.000 0.526 39 G N -0.122 108.709 108.800 0.053 0.000 3.445 39 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 39 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 39 G C -0.760 174.140 174.900 -0.000 0.000 1.113 39 G CA -0.470 44.640 45.100 0.016 0.000 0.974 39 G HN 0.227 nan 8.290 nan 0.000 0.492 40 I N 2.619 123.190 120.570 0.002 0.000 2.382 40 I HA 0.597 4.767 4.170 -0.000 0.000 0.285 40 I C 0.501 176.639 176.117 0.035 0.000 1.007 40 I CA -0.581 60.706 61.300 -0.023 0.000 1.142 40 I CB 1.581 39.539 38.000 -0.071 0.000 1.289 40 I HN 0.525 nan 8.210 nan 0.000 0.453 41 R N 4.069 124.581 120.500 0.019 0.000 2.799 41 R HA 0.500 4.840 4.340 -0.000 0.000 0.270 41 R C -0.952 175.368 176.300 0.033 0.000 1.010 41 R CA -0.905 55.217 56.100 0.038 0.000 0.916 41 R CB 2.003 32.317 30.300 0.023 0.000 1.228 41 R HN 0.477 nan 8.270 nan 0.000 0.469 42 Q N 1.009 120.833 119.800 0.039 0.000 2.414 42 Q HA 0.179 4.519 4.340 -0.000 0.000 0.206 42 Q C 0.449 176.460 176.000 0.018 0.000 1.058 42 Q CA -0.594 55.227 55.803 0.031 0.000 1.025 42 Q CB 0.622 29.379 28.738 0.032 0.000 1.196 42 Q HN 0.202 nan 8.270 nan 0.000 0.586 43 K N 1.084 121.492 120.400 0.014 0.000 2.288 43 K HA -0.070 4.250 4.320 -0.000 0.000 0.201 43 K C 1.008 177.613 176.600 0.009 0.000 1.048 43 K CA 0.743 57.035 56.287 0.008 0.000 0.956 43 K CB -0.259 32.244 32.500 0.006 0.000 0.746 43 K HN 0.595 nan 8.250 nan 0.000 0.461 44 N N -0.079 118.628 118.700 0.012 0.000 2.322 44 N HA 0.042 4.782 4.740 -0.000 0.000 0.216 44 N C 0.938 176.456 175.510 0.013 0.000 1.144 44 N CA 0.646 53.702 53.050 0.011 0.000 0.830 44 N CB 0.112 38.606 38.487 0.011 0.000 1.034 44 N HN 0.176 nan 8.380 nan 0.000 0.484 45 G N -1.182 107.626 108.800 0.013 0.000 2.220 45 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.269 45 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.269 45 G C 0.458 175.370 174.900 0.021 0.000 0.977 45 G CA 0.468 45.577 45.100 0.015 0.000 0.634 45 G HN 0.883 nan 8.290 nan 0.000 0.539 46 A N 0.128 122.962 122.820 0.023 0.000 2.409 46 A HA 0.669 4.988 4.320 -0.000 0.000 0.246 46 A C 1.247 178.855 177.584 0.039 0.000 1.099 46 A CA 1.069 53.124 52.037 0.029 0.000 0.789 46 A CB 0.169 19.184 19.000 0.026 0.000 1.053 46 A HN 1.754 nan 8.150 nan 0.000 0.503 47 G N -1.995 106.833 108.800 0.047 0.000 2.522 47 G HA2 0.400 4.360 3.960 -0.000 0.000 0.304 47 G HA3 0.400 4.360 3.960 -0.000 0.000 0.304 47 G C 0.224 175.173 174.900 0.083 0.000 1.210 47 G CA -0.031 45.110 45.100 0.068 0.000 0.960 47 G HN 0.797 nan 8.290 nan 0.000 0.497 48 c N -0.053 118.627 118.600 0.133 0.000 2.780 48 c HA 0.670 5.240 4.570 -0.000 0.000 0.287 48 c C 1.164 175.292 174.090 0.063 0.000 1.288 48 c CA 0.254 56.668 56.329 0.141 0.000 1.713 48 c CB -1.486 41.216 42.510 0.319 0.000 1.955 48 c HN 1.263 nan 8.230 nan 0.000 0.613 49 G N 0.759 109.599 108.800 0.067 0.000 2.402 49 G HA2 0.126 4.086 3.960 -0.000 0.000 0.666 49 G HA3 0.126 4.086 3.960 -0.000 0.000 0.666 49 G C -1.911 173.033 174.900 0.073 0.000 1.402 49 G CA -0.814 44.300 45.100 0.024 0.000 0.920 49 G HN 0.077 nan 8.290 nan 0.000 0.651 50 D N -0.423 120.016 120.400 0.066 0.000 2.268 50 D HA 0.433 5.073 4.640 -0.000 0.000 0.249 50 D C 0.274 176.657 176.300 0.138 0.000 1.008 50 D CA -0.176 53.897 54.000 0.121 0.000 0.939 50 D CB 1.317 42.187 40.800 0.117 0.000 1.170 50 D HN 0.555 nan 8.370 nan 0.000 0.468 51 W N 0.974 122.279 121.300 0.008 0.000 2.391 51 W HA 0.229 4.889 4.660 0.000 0.000 0.339 51 W C 1.397 177.901 176.519 -0.024 0.000 1.252 51 W CA 1.847 59.184 57.345 -0.013 0.000 1.304 51 W CB 0.170 29.599 29.460 -0.051 0.000 1.179 51 W HN 0.671 nan 8.180 nan 0.000 0.567 52 G N 2.406 110.738 108.800 -0.780 0.000 2.175 52 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 52 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 52 G C -0.000 174.730 174.900 -0.283 0.000 0.982 52 G CA 0.268 44.978 45.100 -0.651 0.000 0.641 52 G HN 0.542 nan 8.290 nan 0.000 0.527 53 Q N -0.166 119.520 119.800 -0.190 0.000 2.544 53 Q HA 0.484 4.824 4.340 -0.000 0.000 0.291 53 Q C 0.131 176.055 176.000 -0.128 0.000 1.068 53 Q CA -0.678 55.052 55.803 -0.121 0.000 0.785 53 Q CB 1.335 30.035 28.738 -0.064 0.000 1.481 53 Q HN 0.609 nan 8.270 nan 0.000 0.430 54 K N 0.666 120.998 120.400 -0.112 0.000 2.180 54 K HA 0.450 4.770 4.320 -0.000 0.000 0.251 54 K C -2.232 174.276 176.600 -0.152 0.000 1.014 54 K CA -1.482 54.724 56.287 -0.134 0.000 0.913 54 K CB -0.418 32.015 32.500 -0.111 0.000 1.008 54 K HN 0.227 nan 8.250 nan 0.000 0.490 55 P HA -0.095 nan 4.420 nan 0.000 0.272 55 P C -0.581 176.636 177.300 -0.138 0.000 1.240 55 P CA -0.367 62.575 63.100 -0.262 0.000 0.791 55 P CB 0.325 31.734 31.700 -0.485 0.000 0.978 56 N N 0.695 119.340 118.700 -0.092 0.000 2.301 56 N HA -0.113 4.627 4.740 -0.000 0.000 0.267 56 N C 1.286 176.770 175.510 -0.043 0.000 1.304 56 N CA 0.376 53.401 53.050 -0.042 0.000 0.851 56 N CB 0.453 38.935 38.487 -0.008 0.000 1.070 56 N HN 0.374 nan 8.380 nan 0.000 0.483 57 A N 3.352 126.151 122.820 -0.036 0.000 2.070 57 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 57 A C 1.821 179.393 177.584 -0.019 0.000 1.159 57 A CA 1.766 53.784 52.037 -0.031 0.000 0.656 57 A CB -0.234 18.749 19.000 -0.027 0.000 0.800 57 A HN 0.788 nan 8.150 nan 0.000 0.453 58 T N -1.201 113.347 114.554 -0.011 0.000 3.010 58 T HA 0.297 4.647 4.350 -0.000 0.000 0.252 58 T C 2.045 176.745 174.700 -0.000 0.000 1.047 58 T CA 0.825 62.922 62.100 -0.004 0.000 1.140 58 T CB -0.182 68.686 68.868 0.000 0.000 0.885 58 T HN 0.464 nan 8.240 nan 0.000 0.464 59 A N 0.315 123.137 122.820 0.004 0.000 2.072 59 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 59 A C 1.392 178.983 177.584 0.012 0.000 1.156 59 A CA 0.239 52.285 52.037 0.015 0.000 0.701 59 A CB -0.363 18.656 19.000 0.031 0.000 0.816 59 A HN 0.581 nan 8.150 nan 0.000 0.458 60 c N 0.356 118.951 118.600 -0.009 0.000 3.401 60 c HA 0.331 4.901 4.570 -0.000 0.000 0.204 60 c C -1.495 172.576 174.090 -0.032 0.000 1.522 60 c CA -0.700 55.616 56.329 -0.023 0.000 1.409 60 c CB 0.428 42.898 42.510 -0.066 0.000 1.967 60 c HN 0.470 nan 8.230 nan 0.000 0.496 61 P HA -0.055 nan 4.420 nan 0.000 0.223 61 P C -0.069 177.218 177.300 -0.022 0.000 1.151 61 P CA 1.623 64.710 63.100 -0.021 0.000 0.787 61 P CB 0.324 32.016 31.700 -0.013 0.000 0.788 62 D N -3.349 117.040 120.400 -0.018 0.000 2.639 62 D HA 0.143 4.783 4.640 -0.000 0.000 0.271 62 D C 0.653 176.949 176.300 -0.006 0.000 1.254 62 D CA -0.853 53.138 54.000 -0.015 0.000 0.810 62 D CB 0.411 41.205 40.800 -0.009 0.000 1.351 62 D HN -0.300 nan 8.370 nan 0.000 0.427 63 E N -0.187 120.012 120.200 -0.001 0.000 2.077 63 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 63 E C 1.916 178.533 176.600 0.028 0.000 0.989 63 E CA 1.423 57.833 56.400 0.016 0.000 0.800 63 E CB -0.185 29.524 29.700 0.016 0.000 0.746 63 E HN 0.523 nan 8.360 nan 0.000 0.452 64 A N 0.942 123.772 122.820 0.017 0.000 1.898 64 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 64 A C 2.369 179.965 177.584 0.020 0.000 1.181 64 A CA 1.377 53.425 52.037 0.017 0.000 0.620 64 A CB -0.319 18.686 19.000 0.008 0.000 0.819 64 A HN 0.086 nan 8.150 nan 0.000 0.442 65 S N -1.186 114.523 115.700 0.016 0.000 2.356 65 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 65 S C 2.023 176.642 174.600 0.032 0.000 1.032 65 S CA 1.237 59.447 58.200 0.017 0.000 1.005 65 S CB -0.824 62.382 63.200 0.009 0.000 0.867 65 S HN 0.733 nan 8.310 nan 0.000 0.449 66 c N 1.822 120.446 118.600 0.040 0.000 2.398 66 c HA -0.115 4.455 4.570 -0.000 0.000 0.276 66 c C 2.959 177.120 174.090 0.119 0.000 1.222 66 c CA 1.017 57.393 56.329 0.078 0.000 1.746 66 c CB -1.451 41.105 42.510 0.077 0.000 2.039 66 c HN 0.618 nan 8.230 nan 0.000 0.470 67 A N -0.590 122.285 122.820 0.092 0.000 1.969 67 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 67 A C 2.228 179.833 177.584 0.036 0.000 1.169 67 A CA 1.942 54.021 52.037 0.070 0.000 0.635 67 A CB -0.587 18.441 19.000 0.046 0.000 0.810 67 A HN 0.774 nan 8.150 nan 0.000 0.445 68 K N -0.481 119.938 120.400 0.031 0.000 2.044 68 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 68 K C 1.336 177.947 176.600 0.019 0.000 1.049 68 K CA 1.321 57.617 56.287 0.016 0.000 0.945 68 K CB -0.124 32.384 32.500 0.013 0.000 0.724 68 K HN 0.372 nan 8.250 nan 0.000 0.440 69 N N -0.018 118.701 118.700 0.033 0.000 2.409 69 N HA -0.028 4.712 4.740 -0.000 0.000 0.179 69 N C -0.255 175.284 175.510 0.049 0.000 1.032 69 N CA 0.468 53.539 53.050 0.035 0.000 0.898 69 N CB -0.052 38.458 38.487 0.037 0.000 0.971 69 N HN 0.127 nan 8.380 nan 0.000 0.441 70 c N 2.723 121.367 118.600 0.072 0.000 2.251 70 c HA 0.472 5.042 4.570 -0.000 0.000 0.323 70 c C 0.178 174.265 174.090 -0.006 0.000 1.241 70 c CA -1.201 55.176 56.329 0.081 0.000 1.601 70 c CB -0.318 42.335 42.510 0.238 0.000 2.251 70 c HN 0.143 nan 8.230 nan 0.000 0.488 71 I N 4.156 124.708 120.570 -0.029 0.000 2.428 71 I HA 0.454 4.624 4.170 -0.000 0.000 0.296 71 I C 0.000 176.051 176.117 -0.110 0.000 0.985 71 I CA -0.450 60.806 61.300 -0.074 0.000 1.260 71 I CB 1.244 39.214 38.000 -0.051 0.000 1.389 71 I HN 0.595 nan 8.210 nan 0.000 0.484 72 L N 5.017 126.135 121.223 -0.175 0.000 2.313 72 L HA 0.471 4.811 4.340 -0.000 0.000 0.283 72 L C -0.189 176.567 176.870 -0.191 0.000 1.013 72 L CA -0.105 54.613 54.840 -0.203 0.000 0.816 72 L CB 1.500 43.369 42.059 -0.315 0.000 1.236 72 L HN 0.578 nan 8.230 nan 0.000 0.419 73 S N 3.049 118.699 115.700 -0.083 0.000 2.525 73 S HA 0.531 5.001 4.470 -0.000 0.000 0.278 73 S C 0.427 175.049 174.600 0.037 0.000 1.234 73 S CA -0.373 57.801 58.200 -0.042 0.000 1.058 73 S CB 1.444 64.637 63.200 -0.011 0.000 0.983 73 S HN 0.886 nan 8.310 nan 0.000 0.495 74 G N 1.813 110.645 108.800 0.052 0.000 2.664 74 G HA2 0.378 4.338 3.960 -0.000 0.000 0.242 74 G HA3 0.378 4.338 3.960 -0.000 0.000 0.242 74 G C -0.560 174.462 174.900 0.204 0.000 1.225 74 G CA -0.389 44.859 45.100 0.248 0.000 0.849 74 G HN 0.613 nan 8.290 nan 0.000 0.581 75 M N 1.775 121.514 119.600 0.231 0.000 2.134 75 M HA 0.212 4.692 4.480 -0.000 0.000 0.310 75 M C -0.194 176.199 176.300 0.155 0.000 0.966 75 M CA -0.704 54.622 55.300 0.042 0.000 0.922 75 M CB 1.876 34.256 32.600 -0.366 0.000 1.537 75 M HN 0.808 nan 8.290 nan 0.000 0.424 76 D N 1.685 122.150 120.400 0.107 0.000 2.478 76 D HA 0.251 4.891 4.640 -0.000 0.000 0.269 76 D C 0.442 176.845 176.300 0.172 0.000 1.232 76 D CA -0.384 53.684 54.000 0.113 0.000 1.059 76 D CB 0.718 41.557 40.800 0.065 0.000 1.104 76 D HN 0.557 nan 8.370 nan 0.000 0.566 77 S N 0.156 115.918 115.700 0.104 0.000 2.370 77 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 77 S C 1.600 176.272 174.600 0.121 0.000 1.033 77 S CA 0.955 59.215 58.200 0.101 0.000 1.011 77 S CB -0.569 62.653 63.200 0.035 0.000 0.852 77 S HN 0.505 nan 8.310 nan 0.000 0.457 78 N N 2.059 120.804 118.700 0.075 0.000 2.104 78 N HA -0.032 4.708 4.740 -0.000 0.000 0.190 78 N C 1.828 177.360 175.510 0.037 0.000 1.024 78 N CA 1.540 54.618 53.050 0.048 0.000 0.853 78 N CB -0.708 37.797 38.487 0.030 0.000 1.008 78 N HN 0.505 nan 8.380 nan 0.000 0.424 79 A N -0.544 122.295 122.820 0.031 0.000 1.930 79 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 79 A C 2.068 179.595 177.584 -0.096 0.000 1.175 79 A CA 0.982 52.987 52.037 -0.052 0.000 0.627 79 A CB -0.855 18.090 19.000 -0.093 0.000 0.815 79 A HN 0.366 nan 8.150 nan 0.000 0.443 80 Y N -0.065 120.193 120.300 -0.071 0.000 2.133 80 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 80 Y C 2.499 178.369 175.900 -0.050 0.000 1.134 80 Y CA 2.177 60.234 58.100 -0.072 0.000 1.133 80 Y CB -0.230 38.198 38.460 -0.053 0.000 0.987 80 Y HN 0.340 nan 8.280 nan 0.000 0.502 81 K N 0.235 120.714 120.400 0.132 0.000 2.074 81 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 81 K C 1.490 178.102 176.600 0.019 0.000 1.048 81 K CA 2.032 58.356 56.287 0.062 0.000 0.926 81 K CB -0.197 32.331 32.500 0.047 0.000 0.713 81 K HN 0.209 nan 8.250 nan 0.000 0.444 82 N N -0.062 118.636 118.700 -0.002 0.000 2.550 82 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 82 N C 0.923 176.402 175.510 -0.052 0.000 1.110 82 N CA 0.957 53.992 53.050 -0.026 0.000 0.912 82 N CB 0.247 38.715 38.487 -0.030 0.000 0.968 82 N HN 0.336 nan 8.380 nan 0.000 0.448 83 A N -0.380 122.396 122.820 -0.072 0.000 2.238 83 A HA 0.446 4.766 4.320 -0.000 0.000 0.210 83 A C 1.379 178.921 177.584 -0.069 0.000 1.179 83 A CA 0.618 52.590 52.037 -0.108 0.000 0.827 83 A CB -0.032 18.841 19.000 -0.211 0.000 0.856 83 A HN 0.229 nan 8.150 nan 0.000 0.488 84 G N -0.837 107.945 108.800 -0.030 0.000 2.130 84 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 84 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 84 G C -0.149 174.761 174.900 0.017 0.000 0.999 84 G CA 0.173 45.263 45.100 -0.015 0.000 0.686 84 G HN 0.471 nan 8.290 nan 0.000 0.515 85 I N 1.652 122.254 120.570 0.054 0.000 2.418 85 I HA 0.660 4.830 4.170 -0.000 0.000 0.287 85 I C 0.287 176.465 176.117 0.102 0.000 1.008 85 I CA -0.285 61.075 61.300 0.101 0.000 1.104 85 I CB 2.278 40.400 38.000 0.204 0.000 1.264 85 I HN 0.281 nan 8.210 nan 0.000 0.438 86 T N 0.770 115.360 114.554 0.061 0.000 2.843 86 T HA 0.835 5.185 4.350 -0.000 0.000 0.302 86 T C -0.462 174.249 174.700 0.019 0.000 1.232 86 T CA -0.806 61.315 62.100 0.035 0.000 1.009 86 T CB 2.135 71.019 68.868 0.026 0.000 1.254 86 T HN 0.587 nan 8.240 nan 0.000 0.504 87 T N -2.228 112.325 114.554 -0.001 0.000 2.883 87 T HA 0.809 5.159 4.350 -0.000 0.000 0.296 87 T C -0.810 173.883 174.700 -0.011 0.000 1.117 87 T CA -0.898 61.198 62.100 -0.007 0.000 1.006 87 T CB 1.764 70.614 68.868 -0.031 0.000 1.191 87 T HN 1.172 nan 8.240 nan 0.000 0.508 88 S N 0.100 115.795 115.700 -0.009 0.000 2.653 88 S HA 0.600 5.070 4.470 -0.000 0.000 0.268 88 S C 0.781 175.376 174.600 -0.008 0.000 1.153 88 S CA 0.697 58.892 58.200 -0.008 0.000 1.036 88 S CB 0.324 63.524 63.200 0.000 0.000 1.103 88 S HN 2.296 nan 8.310 nan 0.000 0.466 89 G N 5.570 114.359 108.800 -0.019 0.000 2.629 89 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.313 89 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.313 89 G C 0.387 175.275 174.900 -0.020 0.000 1.217 89 G CA 0.984 46.075 45.100 -0.015 0.000 0.994 89 G HN 1.599 nan 8.290 nan 0.000 0.549 90 N N 1.235 119.947 118.700 0.021 0.000 2.276 90 N HA 0.255 4.995 4.740 -0.000 0.000 0.212 90 N C 0.261 175.801 175.510 0.049 0.000 1.127 90 N CA 0.585 53.658 53.050 0.039 0.000 0.834 90 N CB 0.308 38.887 38.487 0.154 0.000 1.014 90 N HN 0.761 nan 8.380 nan 0.000 0.491 91 K N 0.189 120.608 120.400 0.032 0.000 2.207 91 K HA 0.447 4.766 4.320 -0.000 0.000 0.255 91 K C -1.426 175.198 176.600 0.041 0.000 0.941 91 K CA -1.065 55.248 56.287 0.044 0.000 0.825 91 K CB 2.153 34.671 32.500 0.030 0.000 1.119 91 K HN 0.026 nan 8.250 nan 0.000 0.430 92 L N 2.404 123.671 121.223 0.074 0.000 2.343 92 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 92 L C -0.923 175.996 176.870 0.081 0.000 0.996 92 L CA -0.355 54.536 54.840 0.085 0.000 0.831 92 L CB 1.376 43.513 42.059 0.130 0.000 1.232 92 L HN 0.605 nan 8.230 nan 0.000 0.413 93 R N 5.706 126.236 120.500 0.050 0.000 2.338 93 R HA 0.685 5.025 4.340 -0.000 0.000 0.317 93 R C -1.796 174.527 176.300 0.038 0.000 0.968 93 R CA -0.603 55.511 56.100 0.024 0.000 0.849 93 R CB 0.912 31.217 30.300 0.009 0.000 1.128 93 R HN 0.784 nan 8.270 nan 0.000 0.448 94 L N 4.742 125.983 121.223 0.030 0.000 2.325 94 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 94 L C -0.418 176.457 176.870 0.007 0.000 1.004 94 L CA -0.730 54.135 54.840 0.042 0.000 0.823 94 L CB 2.061 44.181 42.059 0.101 0.000 1.236 94 L HN 0.603 nan 8.230 nan 0.000 0.415 95 Q N 1.680 121.477 119.800 -0.006 0.000 2.282 95 Q HA 0.182 4.522 4.340 -0.000 0.000 0.260 95 Q C 0.142 176.104 176.000 -0.063 0.000 0.964 95 Q CA -0.544 55.242 55.803 -0.029 0.000 0.880 95 Q CB 2.790 31.514 28.738 -0.023 0.000 1.286 95 Q HN 0.441 nan 8.270 nan 0.000 0.445 96 Q N 2.168 121.910 119.800 -0.096 0.000 2.172 96 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 96 Q C -0.621 175.253 176.000 -0.210 0.000 0.964 96 Q CA 1.436 57.119 55.803 -0.200 0.000 0.855 96 Q CB 0.399 28.961 28.738 -0.293 0.000 0.918 96 Q HN 0.572 nan 8.270 nan 0.000 0.444 97 L N 0.175 121.324 121.223 -0.123 0.000 2.409 97 L HA 0.507 4.847 4.340 -0.000 0.000 0.262 97 L C -1.030 175.813 176.870 -0.044 0.000 0.992 97 L CA -0.717 54.071 54.840 -0.086 0.000 0.817 97 L CB 2.328 44.356 42.059 -0.051 0.000 1.350 97 L HN -0.054 nan 8.230 nan 0.000 0.411 98 I N 2.237 122.786 120.570 -0.035 0.000 2.582 98 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 98 I C -0.394 175.716 176.117 -0.012 0.000 1.066 98 I CA -0.700 60.587 61.300 -0.021 0.000 1.053 98 I CB 1.933 39.918 38.000 -0.025 0.000 1.241 98 I HN 0.690 nan 8.210 nan 0.000 0.421 99 N N 5.088 123.785 118.700 -0.004 0.000 2.701 99 N HA -0.275 4.465 4.740 -0.000 0.000 0.257 99 N C 0.486 175.999 175.510 0.006 0.000 0.969 99 N CA 0.893 53.944 53.050 0.001 0.000 0.786 99 N CB -1.035 37.452 38.487 -0.000 0.000 0.917 99 N HN 0.737 nan 8.380 nan 0.000 0.541 100 N N -1.620 117.087 118.700 0.011 0.000 2.828 100 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 100 N C -0.796 174.728 175.510 0.024 0.000 1.044 100 N CA 1.637 54.700 53.050 0.022 0.000 0.851 100 N CB -0.550 37.950 38.487 0.022 0.000 1.136 100 N HN 0.821 nan 8.380 nan 0.000 0.572 101 Q N 0.008 119.812 119.800 0.007 0.000 2.342 101 Q HA 0.394 4.734 4.340 -0.000 0.000 0.267 101 Q C 0.101 176.085 176.000 -0.026 0.000 1.038 101 Q CA -0.778 55.026 55.803 0.002 0.000 0.832 101 Q CB 2.224 30.958 28.738 -0.006 0.000 1.323 101 Q HN 0.259 nan 8.270 nan 0.000 0.448 102 L N 3.875 125.085 121.223 -0.021 0.000 2.565 102 L HA -0.026 4.314 4.340 -0.000 0.000 0.275 102 L C 0.690 177.491 176.870 -0.114 0.000 1.137 102 L CA 0.083 54.865 54.840 -0.096 0.000 0.915 102 L CB 0.516 42.551 42.059 -0.041 0.000 1.232 102 L HN 0.790 nan 8.230 nan 0.000 0.473 103 V N 0.977 120.807 119.914 -0.139 0.000 2.922 103 V HA 0.042 4.161 4.120 -0.000 0.000 0.242 103 V C 1.413 177.423 176.094 -0.139 0.000 1.094 103 V CA 0.537 62.766 62.300 -0.118 0.000 1.106 103 V CB -0.132 31.635 31.823 -0.094 0.000 0.799 103 V HN 0.933 nan 8.190 nan 0.000 0.474 104 S N 2.552 118.145 115.700 -0.178 0.000 3.247 104 S HA -0.101 4.369 4.470 -0.000 0.000 0.341 104 S C -1.353 173.188 174.600 -0.097 0.000 0.924 104 S CA 0.344 58.449 58.200 -0.158 0.000 1.323 104 S CB -1.246 61.825 63.200 -0.216 0.000 0.918 104 S HN 0.783 nan 8.310 nan 0.000 0.523 105 P HA 0.245 nan 4.420 nan 0.000 0.271 105 P C -0.291 176.970 177.300 -0.064 0.000 1.218 105 P CA -0.119 62.936 63.100 -0.074 0.000 0.780 105 P CB 0.520 32.193 31.700 -0.046 0.000 0.901 106 R N 1.777 122.192 120.500 -0.142 0.000 2.502 106 R HA 0.534 4.874 4.340 -0.000 0.000 0.300 106 R C -1.039 175.019 176.300 -0.402 0.000 0.984 106 R CA -0.757 55.216 56.100 -0.212 0.000 0.882 106 R CB 1.275 31.428 30.300 -0.244 0.000 1.180 106 R HN 0.388 nan 8.270 nan 0.000 0.444 107 V N 1.075 120.734 119.914 -0.425 0.000 3.074 107 V HA 0.727 4.847 4.120 -0.000 0.000 0.314 107 V C -1.557 174.170 176.094 -0.611 0.000 1.117 107 V CA -0.866 61.137 62.300 -0.495 0.000 1.014 107 V CB 1.821 33.569 31.823 -0.126 0.000 1.057 107 V HN 0.669 nan 8.190 nan 0.000 0.438 108 Y N 1.328 121.633 120.300 0.009 0.000 2.536 108 Y HA 0.772 5.322 4.550 -0.000 0.000 0.347 108 Y C -0.405 175.493 175.900 -0.004 0.000 1.000 108 Y CA -1.398 56.650 58.100 -0.087 0.000 1.051 108 Y CB 1.778 40.085 38.460 -0.255 0.000 1.259 108 Y HN 0.726 nan 8.280 nan 0.000 0.468 109 L N 2.987 124.283 121.223 0.122 0.000 2.276 109 L HA 0.482 4.822 4.340 -0.000 0.000 0.286 109 L C -0.999 175.978 176.870 0.178 0.000 1.061 109 L CA -0.038 54.862 54.840 0.100 0.000 0.807 109 L CB 0.172 42.259 42.059 0.047 0.000 1.177 109 L HN 0.555 nan 8.230 nan 0.000 0.429 110 L N 4.357 125.665 121.223 0.142 0.000 2.334 110 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 110 L C 0.481 177.401 176.870 0.084 0.000 1.036 110 L CA -0.809 54.102 54.840 0.117 0.000 0.807 110 L CB 1.434 43.482 42.059 -0.018 0.000 1.231 110 L HN 0.612 nan 8.230 nan 0.000 0.438 111 E N 0.938 121.178 120.200 0.065 0.000 2.425 111 E HA -0.101 4.249 4.350 -0.000 0.000 0.258 111 E C 0.575 177.235 176.600 0.101 0.000 1.151 111 E CA 0.020 56.456 56.400 0.059 0.000 0.958 111 E CB 0.774 30.497 29.700 0.039 0.000 0.968 111 E HN 0.581 nan 8.360 nan 0.000 0.451 112 E N 1.531 121.794 120.200 0.105 0.000 2.171 112 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 112 E C 1.329 178.016 176.600 0.146 0.000 0.997 112 E CA 1.887 58.405 56.400 0.197 0.000 0.810 112 E CB -0.038 29.732 29.700 0.116 0.000 0.738 112 E HN 0.501 nan 8.360 nan 0.000 0.467 113 N N 0.182 118.913 118.700 0.051 0.000 2.512 113 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 113 N C 0.185 175.673 175.510 -0.037 0.000 1.073 113 N CA 1.004 54.056 53.050 0.003 0.000 0.911 113 N CB 0.058 38.547 38.487 0.003 0.000 0.964 113 N HN 0.117 nan 8.380 nan 0.000 0.447 114 K N -2.250 118.104 120.400 -0.076 0.000 3.529 114 K HA -0.202 4.118 4.320 -0.000 0.000 0.313 114 K C 0.262 176.828 176.600 -0.058 0.000 1.316 114 K CA 1.361 57.535 56.287 -0.188 0.000 0.988 114 K CB -0.807 31.515 32.500 -0.297 0.000 1.252 114 K HN 0.153 nan 8.250 nan 0.000 0.438 115 K N 1.315 121.706 120.400 -0.015 0.000 2.379 115 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 115 K C 0.516 177.047 176.600 -0.115 0.000 1.031 115 K CA 0.869 57.143 56.287 -0.021 0.000 1.037 115 K CB 0.286 32.771 32.500 -0.025 0.000 0.824 115 K HN 0.513 nan 8.250 nan 0.000 0.516 116 K N -0.597 119.727 120.400 -0.126 0.000 2.532 116 K HA 0.300 4.620 4.320 -0.000 0.000 0.265 116 K C -1.068 175.465 176.600 -0.112 0.000 0.948 116 K CA -0.899 55.282 56.287 -0.175 0.000 0.842 116 K CB 0.915 33.366 32.500 -0.082 0.000 1.392 116 K HN -0.348 nan 8.250 nan 0.000 0.436 117 Y N 1.084 121.377 120.300 -0.012 0.000 2.480 117 Y HA 0.037 4.587 4.550 -0.000 0.000 0.338 117 Y C 0.686 176.578 175.900 -0.013 0.000 1.220 117 Y CA -0.129 57.962 58.100 -0.015 0.000 1.430 117 Y CB 0.535 38.971 38.460 -0.041 0.000 1.311 117 Y HN 0.690 nan 8.280 nan 0.000 0.575 118 E N 3.171 123.469 120.200 0.162 0.000 2.029 118 E HA 0.112 4.462 4.350 -0.000 0.000 0.276 118 E C -1.026 175.603 176.600 0.048 0.000 1.163 118 E CA -0.207 56.245 56.400 0.086 0.000 0.909 118 E CB -0.030 29.709 29.700 0.065 0.000 1.046 118 E HN 0.277 nan 8.360 nan 0.000 0.406 119 M N 5.214 124.831 119.600 0.027 0.000 2.188 119 M HA 0.218 4.698 4.480 -0.000 0.000 0.354 119 M C -0.489 175.683 176.300 -0.212 0.000 1.342 119 M CA -0.181 55.063 55.300 -0.094 0.000 1.117 119 M CB 0.080 32.639 32.600 -0.067 0.000 1.670 119 M HN 0.457 nan 8.290 nan 0.000 0.466 120 L N 4.430 125.485 121.223 -0.279 0.000 2.295 120 L HA 0.390 4.730 4.340 -0.000 0.000 0.285 120 L C 0.170 176.778 176.870 -0.436 0.000 1.035 120 L CA -0.583 54.129 54.840 -0.213 0.000 0.806 120 L CB 0.933 42.963 42.059 -0.050 0.000 1.214 120 L HN 0.539 nan 8.230 nan 0.000 0.426 121 H N 5.573 124.650 119.070 0.013 0.000 2.683 121 H HA 0.244 4.800 4.556 -0.000 0.000 0.270 121 H C 0.586 175.915 175.328 0.002 0.000 1.201 121 H CA -0.281 55.764 56.048 -0.004 0.000 1.277 121 H CB 1.318 31.086 29.762 0.010 0.000 1.400 121 H HN 0.613 nan 8.280 nan 0.000 0.504 122 L N 0.819 122.034 121.223 -0.015 0.000 2.446 122 L HA 0.026 4.366 4.340 -0.000 0.000 0.219 122 L C 0.827 177.721 176.870 0.040 0.000 1.116 122 L CA 0.396 55.227 54.840 -0.014 0.000 0.844 122 L CB -0.022 41.861 42.059 -0.293 0.000 0.970 122 L HN 0.297 nan 8.230 nan 0.000 0.457 123 T N 0.995 115.560 114.554 0.018 0.000 2.905 123 T HA 0.198 4.548 4.350 -0.000 0.000 0.299 123 T C 1.229 176.001 174.700 0.119 0.000 1.024 123 T CA 0.988 63.134 62.100 0.078 0.000 1.151 123 T CB 0.703 69.601 68.868 0.049 0.000 0.987 123 T HN 0.593 nan 8.240 nan 0.000 0.535 124 G N 2.639 111.528 108.800 0.148 0.000 2.162 124 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 124 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 124 G C 0.376 175.350 174.900 0.124 0.000 0.976 124 G CA 0.592 45.758 45.100 0.110 0.000 0.655 124 G HN 1.203 nan 8.290 nan 0.000 0.533 125 T N -3.073 111.600 114.554 0.198 0.000 2.807 125 T HA 0.756 5.106 4.350 -0.000 0.000 0.277 125 T C -0.487 174.365 174.700 0.252 0.000 1.006 125 T CA 0.092 62.308 62.100 0.194 0.000 1.006 125 T CB 2.912 71.896 68.868 0.194 0.000 1.274 125 T HN 0.530 nan 8.240 nan 0.000 0.569 126 E N -0.529 119.793 120.200 0.202 0.000 2.256 126 E HA 0.587 4.937 4.350 -0.000 0.000 0.267 126 E C -2.040 174.724 176.600 0.272 0.000 0.892 126 E CA -1.017 55.481 56.400 0.163 0.000 0.775 126 E CB 1.839 31.562 29.700 0.040 0.000 1.207 126 E HN 0.565 nan 8.360 nan 0.000 0.420 127 F N 2.123 122.144 119.950 0.119 0.000 2.557 127 F HA 0.469 4.996 4.527 0.000 0.000 0.316 127 F C -1.303 174.549 175.800 0.088 0.000 1.141 127 F CA -0.278 57.822 58.000 0.167 0.000 0.922 127 F CB 1.970 41.171 39.000 0.335 0.000 1.194 127 F HN 0.323 nan 8.300 nan 0.000 0.443 128 S N 5.803 121.384 115.700 -0.198 0.000 2.526 128 S HA 0.821 5.291 4.470 -0.000 0.000 0.293 128 S C -1.399 173.141 174.600 -0.101 0.000 1.092 128 S CA -0.530 57.596 58.200 -0.123 0.000 0.980 128 S CB 1.670 64.771 63.200 -0.164 0.000 1.048 128 S HN 0.549 nan 8.310 nan 0.000 0.483 129 F N -0.732 119.135 119.950 -0.138 0.000 2.645 129 F HA 0.773 5.300 4.527 -0.000 0.000 0.310 129 F C -1.388 174.330 175.800 -0.136 0.000 1.102 129 F CA -1.109 56.824 58.000 -0.113 0.000 0.952 129 F CB 0.829 39.822 39.000 -0.012 0.000 1.326 129 F HN 0.242 nan 8.300 nan 0.000 0.456 130 D N 1.408 121.816 120.400 0.013 0.000 2.185 130 D HA 0.604 5.244 4.640 -0.000 0.000 0.247 130 D C -1.140 175.141 176.300 -0.031 0.000 1.027 130 D CA -0.273 53.641 54.000 -0.144 0.000 0.861 130 D CB 2.403 43.157 40.800 -0.075 0.000 1.202 130 D HN 0.639 nan 8.370 nan 0.000 0.453 131 V N 1.203 120.926 119.914 -0.320 0.000 3.007 131 V HA 0.404 4.524 4.120 -0.000 0.000 0.311 131 V C -1.459 174.429 176.094 -0.344 0.000 1.120 131 V CA -0.621 61.521 62.300 -0.264 0.000 0.980 131 V CB 2.269 33.964 31.823 -0.214 0.000 1.033 131 V HN 0.457 nan 8.190 nan 0.000 0.429 132 E N 6.038 126.122 120.200 -0.193 0.000 2.207 132 E HA 0.370 4.720 4.350 -0.000 0.000 0.250 132 E C -0.135 176.458 176.600 -0.013 0.000 0.890 132 E CA -0.481 55.873 56.400 -0.077 0.000 0.749 132 E CB 1.455 31.121 29.700 -0.057 0.000 1.193 132 E HN 0.591 nan 8.360 nan 0.000 0.423 133 M N 1.177 120.853 119.600 0.126 0.000 2.371 133 M HA 0.040 4.520 4.480 -0.000 0.000 0.246 133 M C 1.560 177.944 176.300 0.141 0.000 1.103 133 M CA 0.299 55.719 55.300 0.200 0.000 1.010 133 M CB -0.027 32.846 32.600 0.456 0.000 1.457 133 M HN 0.484 nan 8.290 nan 0.000 0.486 134 E N 2.267 122.528 120.200 0.101 0.000 2.147 134 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 134 E C 0.717 177.338 176.600 0.035 0.000 1.005 134 E CA 1.266 57.700 56.400 0.057 0.000 0.810 134 E CB 0.091 29.816 29.700 0.041 0.000 0.736 134 E HN 0.465 nan 8.360 nan 0.000 0.460 135 K N 0.256 120.674 120.400 0.030 0.000 2.589 135 K HA 0.143 4.463 4.320 -0.000 0.000 0.204 135 K C -0.113 176.502 176.600 0.026 0.000 1.029 135 K CA 0.005 56.304 56.287 0.021 0.000 1.177 135 K CB 0.039 32.546 32.500 0.011 0.000 0.902 135 K HN 0.081 nan 8.250 nan 0.000 0.501 136 L N 2.530 123.775 121.223 0.036 0.000 2.388 136 L HA 0.355 4.695 4.340 -0.000 0.000 0.267 136 L C -2.395 174.485 176.870 0.015 0.000 0.995 136 L CA -2.078 52.783 54.840 0.035 0.000 0.864 136 L CB 1.387 43.480 42.059 0.058 0.000 1.216 136 L HN -0.080 nan 8.230 nan 0.000 0.430 137 P HA 0.162 nan 4.420 nan 0.000 0.282 137 P C -0.146 177.121 177.300 -0.054 0.000 1.287 137 P CA -0.692 62.390 63.100 -0.029 0.000 0.792 137 P CB 0.922 32.605 31.700 -0.030 0.000 1.163 138 c N -0.464 118.090 118.600 -0.076 0.000 2.494 138 c HA 0.263 4.833 4.570 -0.000 0.000 0.399 138 c C 2.111 176.128 174.090 -0.122 0.000 1.388 138 c CA 2.243 58.510 56.329 -0.102 0.000 1.657 138 c CB -1.601 40.850 42.510 -0.098 0.000 2.585 138 c HN 0.984 nan 8.230 nan 0.000 0.601 139 G N 2.756 111.462 108.800 -0.157 0.000 2.267 139 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.257 139 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.257 139 G C 0.096 174.908 174.900 -0.147 0.000 0.998 139 G CA 0.418 45.420 45.100 -0.163 0.000 0.620 139 G HN 0.567 nan 8.290 nan 0.000 0.529 140 M N 0.423 119.953 119.600 -0.117 0.000 2.291 140 M HA 0.564 5.044 4.480 -0.000 0.000 0.324 140 M C 0.055 176.202 176.300 -0.256 0.000 1.148 140 M CA -1.206 54.033 55.300 -0.101 0.000 1.104 140 M CB 1.207 33.797 32.600 -0.018 0.000 1.483 140 M HN 0.224 nan 8.290 nan 0.000 0.467 141 N N 0.508 119.005 118.700 -0.338 0.000 2.519 141 N HA 0.445 5.185 4.740 -0.000 0.000 0.286 141 N C -1.248 174.223 175.510 -0.065 0.000 1.079 141 N CA -0.169 52.658 53.050 -0.372 0.000 0.878 141 N CB 1.473 39.423 38.487 -0.896 0.000 1.375 141 N HN 0.764 nan 8.380 nan 0.000 0.514 142 G N 1.600 110.486 108.800 0.143 0.000 2.428 142 G HA2 0.666 4.626 3.960 -0.000 0.000 0.320 142 G HA3 0.666 4.626 3.960 -0.000 0.000 0.320 142 G C -0.710 174.567 174.900 0.628 0.000 1.098 142 G CA -0.404 44.923 45.100 0.379 0.000 0.984 142 G HN 0.611 nan 8.290 nan 0.000 0.444 143 A N 2.819 126.037 122.820 0.664 0.000 2.350 143 A HA 0.809 5.129 4.320 -0.000 0.000 0.324 143 A C -0.880 176.944 177.584 0.400 0.000 1.118 143 A CA -0.706 51.685 52.037 0.590 0.000 0.783 143 A CB 1.689 20.985 19.000 0.494 0.000 1.236 143 A HN 0.925 nan 8.150 nan 0.000 0.457 144 L N 3.445 124.827 121.223 0.265 0.000 2.372 144 L HA 0.767 5.107 4.340 -0.000 0.000 0.273 144 L C -1.409 175.578 176.870 0.195 0.000 0.989 144 L CA -0.605 54.139 54.840 -0.161 0.000 0.841 144 L CB 1.068 42.625 42.059 -0.836 0.000 1.225 144 L HN 0.899 nan 8.230 nan 0.000 0.414 145 Y N 3.284 123.537 120.300 -0.078 0.000 2.744 145 Y HA 0.808 5.358 4.550 -0.000 0.000 0.330 145 Y C -2.018 173.837 175.900 -0.074 0.000 1.263 145 Y CA -1.802 56.283 58.100 -0.025 0.000 1.065 145 Y CB 1.127 39.642 38.460 0.092 0.000 1.306 145 Y HN 0.313 nan 8.280 nan 0.000 0.459 146 L N 1.327 122.544 121.223 -0.010 0.000 2.381 146 L HA 0.766 5.106 4.340 -0.000 0.000 0.268 146 L C -0.466 176.370 176.870 -0.057 0.000 0.997 146 L CA -0.484 54.264 54.840 -0.153 0.000 0.818 146 L CB 2.405 44.350 42.059 -0.190 0.000 1.310 146 L HN 0.725 nan 8.230 nan 0.000 0.416 147 S N 0.371 115.981 115.700 -0.150 0.000 2.526 147 S HA 0.309 4.779 4.470 -0.000 0.000 0.293 147 S C -0.509 173.988 174.600 -0.171 0.000 1.092 147 S CA -0.595 57.526 58.200 -0.132 0.000 0.980 147 S CB 1.756 64.841 63.200 -0.192 0.000 1.048 147 S HN 0.599 nan 8.310 nan 0.000 0.483 148 E N 3.468 123.587 120.200 -0.136 0.000 1.979 148 E HA 0.178 4.528 4.350 -0.000 0.000 0.285 148 E C -0.506 176.022 176.600 -0.121 0.000 1.188 148 E CA -0.006 56.323 56.400 -0.118 0.000 1.214 148 E CB 0.070 29.722 29.700 -0.079 0.000 1.210 148 E HN 0.512 nan 8.360 nan 0.000 0.477 149 M N 2.861 122.365 119.600 -0.160 0.000 2.291 149 M HA 0.305 4.784 4.480 -0.000 0.000 0.324 149 M C -2.075 174.202 176.300 -0.038 0.000 1.148 149 M CA -2.006 53.206 55.300 -0.146 0.000 1.104 149 M CB 0.910 33.336 32.600 -0.291 0.000 1.483 149 M HN 0.145 nan 8.290 nan 0.000 0.467 150 P HA -0.024 nan 4.420 nan 0.000 0.271 150 P C -0.542 176.836 177.300 0.129 0.000 1.216 150 P CA 0.125 63.256 63.100 0.052 0.000 0.771 150 P CB 0.497 32.222 31.700 0.041 0.000 0.864 151 Q N 2.578 122.435 119.800 0.095 0.000 2.226 151 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 151 Q C 0.671 176.649 176.000 -0.036 0.000 0.975 151 Q CA 1.668 57.537 55.803 0.109 0.000 0.866 151 Q CB -0.013 28.761 28.738 0.060 0.000 0.915 151 Q HN 0.467 nan 8.270 nan 0.000 0.440 152 D N -2.092 118.280 120.400 -0.047 0.000 2.368 152 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 152 D C 0.915 177.152 176.300 -0.105 0.000 1.112 152 D CA 0.549 54.482 54.000 -0.110 0.000 0.834 152 D CB 0.203 40.973 40.800 -0.050 0.000 0.953 152 D HN 0.365 nan 8.370 nan 0.000 0.505 153 G N 0.006 108.782 108.800 -0.040 0.000 2.155 153 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.257 153 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.257 153 G C 1.167 176.101 174.900 0.057 0.000 0.983 153 G CA 0.446 45.579 45.100 0.055 0.000 0.676 153 G HN 1.409 nan 8.290 nan 0.000 0.528 154 G N -0.946 107.874 108.800 0.034 0.000 2.176 154 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 154 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 154 G C 1.010 175.923 174.900 0.021 0.000 0.986 154 G CA 1.090 46.209 45.100 0.031 0.000 0.643 154 G HN 0.905 nan 8.290 nan 0.000 0.522 155 K N 0.972 121.379 120.400 0.011 0.000 2.044 155 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 155 K C 2.870 179.471 176.600 0.002 0.000 1.049 155 K CA 2.170 58.460 56.287 0.005 0.000 0.927 155 K CB -0.233 32.262 32.500 -0.008 0.000 0.713 155 K HN 0.664 nan 8.250 nan 0.000 0.443 156 S N -0.117 115.583 115.700 -0.001 0.000 2.507 156 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 156 S C 1.788 176.389 174.600 0.002 0.000 0.988 156 S CA 1.427 59.627 58.200 -0.001 0.000 0.944 156 S CB -0.498 62.701 63.200 -0.002 0.000 0.762 156 S HN 0.431 nan 8.310 nan 0.000 0.526 157 T N -1.559 112.998 114.554 0.005 0.000 3.085 157 T HA 0.252 4.602 4.350 -0.000 0.000 0.263 157 T C 0.642 175.343 174.700 0.003 0.000 1.127 157 T CA 0.471 62.573 62.100 0.003 0.000 1.103 157 T CB -0.264 68.607 68.868 0.004 0.000 0.921 157 T HN 0.454 nan 8.240 nan 0.000 0.510 158 S N -0.346 115.358 115.700 0.006 0.000 2.552 158 S HA 0.452 4.922 4.470 -0.000 0.000 0.272 158 S C 0.276 174.880 174.600 0.006 0.000 1.150 158 S CA -0.753 57.451 58.200 0.006 0.000 0.849 158 S CB 1.745 64.951 63.200 0.011 0.000 1.113 158 S HN 0.279 nan 8.310 nan 0.000 0.458 159 R N 2.272 122.775 120.500 0.004 0.000 2.189 159 R HA 0.159 4.499 4.340 -0.000 0.000 0.218 159 R C 0.817 177.121 176.300 0.006 0.000 1.074 159 R CA 1.814 57.916 56.100 0.003 0.000 0.991 159 R CB -0.285 30.015 30.300 0.000 0.000 0.883 159 R HN 0.596 nan 8.270 nan 0.000 0.457 160 N N -0.037 118.670 118.700 0.013 0.000 2.463 160 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 160 N C -0.254 175.272 175.510 0.026 0.000 1.078 160 N CA 0.472 53.534 53.050 0.020 0.000 0.902 160 N CB 0.431 38.935 38.487 0.028 0.000 0.970 160 N HN 0.076 nan 8.380 nan 0.000 0.451 161 S N 1.012 116.727 115.700 0.025 0.000 2.439 161 S HA 0.207 4.677 4.470 -0.000 0.000 0.282 161 S C 0.938 175.547 174.600 0.015 0.000 1.170 161 S CA -0.372 57.845 58.200 0.028 0.000 1.054 161 S CB 0.448 63.666 63.200 0.031 0.000 0.956 161 S HN 0.063 nan 8.310 nan 0.000 0.490 162 K N 3.623 124.029 120.400 0.010 0.000 2.474 162 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 162 K C 2.007 178.633 176.600 0.043 0.000 1.248 162 K CA 0.696 56.988 56.287 0.009 0.000 0.946 162 K CB -0.448 32.045 32.500 -0.012 0.000 1.102 162 K HN 0.552 nan 8.250 nan 0.000 0.541 163 A N 2.089 124.932 122.820 0.039 0.000 1.865 163 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 163 A C 1.249 178.955 177.584 0.202 0.000 1.191 163 A CA 2.021 54.142 52.037 0.141 0.000 0.623 163 A CB -0.965 18.057 19.000 0.037 0.000 0.826 163 A HN 0.439 nan 8.150 nan 0.000 0.444 164 G N -2.784 106.070 108.800 0.089 0.000 2.750 164 G HA2 0.150 4.110 3.960 -0.000 0.000 0.228 164 G HA3 0.150 4.110 3.960 -0.000 0.000 0.228 164 G C 0.926 175.815 174.900 -0.018 0.000 1.367 164 G CA 0.667 45.778 45.100 0.019 0.000 0.871 164 G HN 1.520 nan 8.290 nan 0.000 0.560 165 A N -1.493 121.184 122.820 -0.240 0.000 2.014 165 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 165 A C 2.056 179.510 177.584 -0.217 0.000 1.163 165 A CA 2.352 54.013 52.037 -0.628 0.000 0.652 165 A CB -0.453 17.770 19.000 -1.295 0.000 0.808 165 A HN 1.520 nan 8.150 nan 0.000 0.449 166 Y N -1.034 119.106 120.300 -0.266 0.000 2.241 166 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 166 Y C 1.076 176.845 175.900 -0.219 0.000 1.166 166 Y CA 1.952 59.884 58.100 -0.279 0.000 1.203 166 Y CB -0.119 38.096 38.460 -0.409 0.000 0.977 166 Y HN 0.406 nan 8.280 nan 0.000 0.529 167 Y N -0.575 119.844 120.300 0.197 0.000 2.681 167 Y HA 0.362 4.912 4.550 -0.000 0.000 0.267 167 Y C 1.354 177.241 175.900 -0.021 0.000 1.166 167 Y CA -0.359 57.699 58.100 -0.070 0.000 1.209 167 Y CB 0.565 38.894 38.460 -0.218 0.000 1.161 167 Y HN 0.105 nan 8.280 nan 0.000 0.534 168 G N 0.584 109.603 108.800 0.367 0.000 2.221 168 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.265 168 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.265 168 G C 0.422 175.602 174.900 0.466 0.000 1.041 168 G CA 0.168 45.614 45.100 0.577 0.000 0.807 168 G HN 0.654 nan 8.290 nan 0.000 0.502 169 A N -1.212 121.792 122.820 0.307 0.000 2.259 169 A HA 0.902 5.222 4.320 -0.000 0.000 0.278 169 A C 1.905 179.624 177.584 0.226 0.000 1.107 169 A CA 1.009 53.178 52.037 0.221 0.000 0.828 169 A CB 0.493 19.571 19.000 0.130 0.000 1.111 169 A HN 2.294 nan 8.150 nan 0.000 0.498 170 G N -2.205 106.697 108.800 0.170 0.000 2.141 170 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 170 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 170 G C 0.068 174.984 174.900 0.027 0.000 0.982 170 G CA 0.444 45.610 45.100 0.109 0.000 0.662 170 G HN 1.467 nan 8.290 nan 0.000 0.527 171 Y N 1.490 121.775 120.300 -0.025 0.000 2.578 171 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 171 Y C 1.056 176.970 175.900 0.024 0.000 1.231 171 Y CA 0.191 58.261 58.100 -0.051 0.000 1.461 171 Y CB 0.363 38.901 38.460 0.129 0.000 1.323 171 Y HN 0.916 nan 8.280 nan 0.000 0.590 172 c N 3.537 121.526 118.600 -1.017 0.000 3.321 172 c HA 0.866 5.436 4.570 -0.000 0.000 0.329 172 c C -1.388 172.223 174.090 -0.797 0.000 1.394 172 c CA -0.623 55.334 56.329 -0.619 0.000 1.291 172 c CB 1.298 43.645 42.510 -0.272 0.000 1.606 172 c HN 0.976 nan 8.230 nan 0.000 0.463 173 D N -0.843 119.341 120.400 -0.359 0.000 2.713 173 D HA 0.548 5.188 4.640 -0.000 0.000 0.306 173 D C 0.122 176.324 176.300 -0.162 0.000 1.299 173 D CA -0.039 53.842 54.000 -0.199 0.000 0.823 173 D CB 1.011 41.808 40.800 -0.005 0.000 1.353 173 D HN 1.105 nan 8.370 nan 0.000 0.447 174 A N -0.655 122.057 122.820 -0.180 0.000 2.235 174 A HA -0.020 4.300 4.320 -0.000 0.000 0.208 174 A C 1.179 178.626 177.584 -0.228 0.000 1.172 174 A CA 0.632 52.564 52.037 -0.174 0.000 0.786 174 A CB -0.516 18.403 19.000 -0.135 0.000 0.804 174 A HN 0.379 nan 8.150 nan 0.000 0.479 175 Q N -1.921 117.671 119.800 -0.346 0.000 2.424 175 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 175 Q C 0.657 176.362 176.000 -0.490 0.000 0.933 175 Q CA 0.545 56.021 55.803 -0.545 0.000 0.929 175 Q CB -0.558 27.483 28.738 -1.161 0.000 1.037 175 Q HN 0.639 nan 8.270 nan 0.000 0.511 176 c N 1.823 120.246 118.600 -0.294 0.000 4.350 176 c HA -0.193 4.377 4.570 -0.000 0.000 0.302 176 c C -0.033 173.987 174.090 -0.117 0.000 1.390 176 c CA -0.340 55.899 56.329 -0.150 0.000 2.016 176 c CB -3.072 39.381 42.510 -0.095 0.000 1.271 176 c HN 0.327 nan 8.230 nan 0.000 0.760 177 Y N -0.803 119.477 120.300 -0.033 0.000 2.397 177 Y HA 0.365 4.915 4.550 -0.000 0.000 0.335 177 Y C 0.832 176.602 175.900 -0.216 0.000 1.213 177 Y CA -0.052 57.959 58.100 -0.148 0.000 1.391 177 Y CB 0.370 38.753 38.460 -0.128 0.000 1.293 177 Y HN 0.149 nan 8.280 nan 0.000 0.557 178 V N 3.739 123.566 119.914 -0.145 0.000 2.415 178 V HA 0.179 4.299 4.120 -0.000 0.000 0.267 178 V C 0.221 176.145 176.094 -0.283 0.000 1.042 178 V CA -0.345 61.845 62.300 -0.183 0.000 1.000 178 V CB -0.286 31.424 31.823 -0.187 0.000 1.015 178 V HN 0.893 nan 8.190 nan 0.000 0.478 179 T N 3.883 118.350 114.554 -0.144 0.000 2.888 179 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 179 T C -1.708 172.949 174.700 -0.071 0.000 1.017 179 T CA -2.208 59.837 62.100 -0.091 0.000 1.022 179 T CB 2.193 71.113 68.868 0.086 0.000 1.013 179 T HN 0.354 nan 8.240 nan 0.000 0.465 180 P HA 0.004 nan 4.420 nan 0.000 0.218 180 P C -0.173 176.828 177.300 -0.499 0.000 1.148 180 P CA 0.935 63.877 63.100 -0.263 0.000 0.822 180 P CB -0.057 31.502 31.700 -0.236 0.000 0.784 181 F N -0.754 119.218 119.950 0.037 0.000 2.522 181 F HA 0.573 5.100 4.527 -0.000 0.000 0.324 181 F C 0.423 176.252 175.800 0.047 0.000 1.077 181 F CA -1.084 56.941 58.000 0.042 0.000 0.944 181 F CB 1.933 40.969 39.000 0.060 0.000 1.175 181 F HN -0.313 nan 8.300 nan 0.000 0.468 182 I N 3.237 123.927 120.570 0.200 0.000 2.548 182 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 182 I C -0.600 175.582 176.117 0.109 0.000 1.103 182 I CA -0.350 61.019 61.300 0.115 0.000 1.049 182 I CB 1.055 39.076 38.000 0.036 0.000 1.232 182 I HN 0.678 nan 8.210 nan 0.000 0.429 183 N N 5.165 123.922 118.700 0.094 0.000 2.725 183 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 183 N C 0.825 176.389 175.510 0.090 0.000 1.103 183 N CA 1.480 54.574 53.050 0.074 0.000 0.707 183 N CB -0.952 37.559 38.487 0.040 0.000 1.043 183 N HN 1.236 nan 8.380 nan 0.000 0.553 184 G N -2.162 106.712 108.800 0.124 0.000 2.155 184 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 184 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 184 G C 0.117 175.100 174.900 0.138 0.000 0.983 184 G CA 1.070 46.229 45.100 0.098 0.000 0.676 184 G HN 1.351 nan 8.290 nan 0.000 0.528 185 V N -2.924 117.117 119.914 0.211 0.000 3.078 185 V HA 0.959 5.079 4.120 -0.000 0.000 0.311 185 V C 0.724 176.977 176.094 0.265 0.000 1.138 185 V CA -0.393 62.037 62.300 0.217 0.000 1.007 185 V CB 1.623 33.506 31.823 0.100 0.000 1.045 185 V HN 1.481 nan 8.190 nan 0.000 0.432 186 G N 1.301 110.201 108.800 0.167 0.000 2.272 186 G HA2 0.117 4.077 3.960 -0.000 0.000 0.247 186 G HA3 0.117 4.077 3.960 -0.000 0.000 0.247 186 G C 0.195 175.024 174.900 -0.118 0.000 1.272 186 G CA 0.059 45.089 45.100 -0.117 0.000 0.921 186 G HN 1.044 nan 8.290 nan 0.000 0.495 187 N N 2.907 121.486 118.700 -0.202 0.000 3.254 187 N HA 0.000 4.740 4.740 -0.000 0.000 0.308 187 N C 1.836 177.270 175.510 -0.126 0.000 1.281 187 N CA -0.757 52.216 53.050 -0.128 0.000 1.212 187 N CB -0.131 38.287 38.487 -0.116 0.000 1.478 187 N HN 0.356 nan 8.380 nan 0.000 0.548 188 I N 0.244 120.752 120.570 -0.103 0.000 2.236 188 I HA -0.298 3.872 4.170 -0.000 0.000 0.249 188 I C 1.503 177.576 176.117 -0.075 0.000 1.102 188 I CA 1.358 62.606 61.300 -0.085 0.000 1.365 188 I CB -0.624 37.340 38.000 -0.061 0.000 1.051 188 I HN 0.410 nan 8.210 nan 0.000 0.420 189 K N 0.563 120.921 120.400 -0.071 0.000 2.487 189 K HA 0.176 4.496 4.320 -0.000 0.000 0.192 189 K C 1.050 177.609 176.600 -0.069 0.000 1.027 189 K CA 0.552 56.800 56.287 -0.064 0.000 1.054 189 K CB -0.043 32.419 32.500 -0.064 0.000 0.824 189 K HN 0.480 nan 8.250 nan 0.000 0.510 190 G N 2.617 111.368 108.800 -0.081 0.000 2.314 190 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.292 190 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.292 190 G C -0.405 174.449 174.900 -0.076 0.000 1.059 190 G CA 0.145 45.195 45.100 -0.084 0.000 0.982 190 G HN 0.349 nan 8.290 nan 0.000 0.505 191 Q N -0.655 119.099 119.800 -0.076 0.000 2.312 191 Q HA 0.539 4.879 4.340 -0.000 0.000 0.236 191 Q C 1.043 177.007 176.000 -0.061 0.000 0.965 191 Q CA -0.069 55.692 55.803 -0.070 0.000 0.894 191 Q CB 1.068 29.753 28.738 -0.089 0.000 1.225 191 Q HN 0.496 nan 8.270 nan 0.000 0.478 192 G N -0.066 108.708 108.800 -0.044 0.000 2.415 192 G HA2 0.357 4.317 3.960 -0.000 0.000 0.269 192 G HA3 0.357 4.317 3.960 -0.000 0.000 0.269 192 G C -0.605 174.283 174.900 -0.021 0.000 1.209 192 G CA -0.470 44.610 45.100 -0.033 0.000 0.835 192 G HN 0.371 nan 8.290 nan 0.000 0.534 193 V N 2.191 122.100 119.914 -0.010 0.000 2.304 193 V HA 0.183 4.303 4.120 -0.000 0.000 0.262 193 V C 0.145 176.224 176.094 -0.026 0.000 1.061 193 V CA -0.781 61.515 62.300 -0.007 0.000 0.872 193 V CB -0.341 31.494 31.823 0.020 0.000 1.077 193 V HN 0.791 nan 8.190 nan 0.000 0.480 194 c N 3.900 122.498 118.600 -0.003 0.000 2.358 194 c HA 0.936 5.506 4.570 -0.000 0.000 0.354 194 c C 0.429 174.503 174.090 -0.027 0.000 1.183 194 c CA -0.902 55.416 56.329 -0.018 0.000 2.150 194 c CB 0.552 43.086 42.510 0.040 0.000 2.361 194 c HN 1.077 nan 8.230 nan 0.000 0.535 195 c N 0.879 119.439 118.600 -0.066 0.000 3.249 195 c HA 0.396 4.966 4.570 -0.000 0.000 0.358 195 c C -0.966 173.085 174.090 -0.066 0.000 1.187 195 c CA -0.932 55.357 56.329 -0.066 0.000 1.170 195 c CB -0.135 42.320 42.510 -0.093 0.000 1.478 195 c HN 0.916 nan 8.230 nan 0.000 0.508 196 N N 1.710 120.382 118.700 -0.048 0.000 2.345 196 N HA 0.191 4.931 4.740 -0.000 0.000 0.243 196 N C -0.326 175.177 175.510 -0.013 0.000 1.246 196 N CA 1.141 54.178 53.050 -0.022 0.000 0.863 196 N CB 0.542 39.012 38.487 -0.028 0.000 1.096 196 N HN 0.858 nan 8.380 nan 0.000 0.446 197 E N 1.594 121.823 120.200 0.048 0.000 2.321 197 E HA 0.270 4.620 4.350 -0.000 0.000 0.278 197 E C -1.791 174.910 176.600 0.169 0.000 0.902 197 E CA -0.690 55.760 56.400 0.083 0.000 0.758 197 E CB 1.337 31.056 29.700 0.032 0.000 1.213 197 E HN 0.246 nan 8.360 nan 0.000 0.426 198 L N 4.409 125.720 121.223 0.147 0.000 2.324 198 L HA 0.422 4.762 4.340 -0.000 0.000 0.274 198 L C -1.434 175.569 176.870 0.221 0.000 1.012 198 L CA -0.409 54.518 54.840 0.145 0.000 0.859 198 L CB 1.180 43.226 42.059 -0.021 0.000 1.224 198 L HN 0.409 nan 8.230 nan 0.000 0.429 199 D N 6.016 126.596 120.400 0.300 0.000 2.393 199 D HA 0.212 4.852 4.640 -0.000 0.000 0.232 199 D C 1.405 177.887 176.300 0.304 0.000 1.192 199 D CA 0.206 54.397 54.000 0.318 0.000 0.882 199 D CB 1.328 42.326 40.800 0.331 0.000 1.038 199 D HN 0.555 nan 8.370 nan 0.000 0.499 200 I N 0.667 121.420 120.570 0.306 0.000 2.406 200 I HA -0.028 4.142 4.170 -0.000 0.000 0.249 200 I C 0.864 177.316 176.117 0.559 0.000 1.122 200 I CA 0.653 62.172 61.300 0.364 0.000 1.431 200 I CB 0.452 38.610 38.000 0.263 0.000 1.087 200 I HN 0.318 nan 8.210 nan 0.000 0.424 201 W N 2.232 123.712 121.300 0.301 0.000 2.884 201 W HA 0.404 5.063 4.660 -0.000 0.000 0.336 201 W C -1.321 175.420 176.519 0.371 0.000 1.038 201 W CA -0.462 57.114 57.345 0.384 0.000 1.247 201 W CB 1.576 31.334 29.460 0.498 0.000 1.351 201 W HN -0.092 nan 8.180 nan 0.000 0.446 202 E N 4.112 124.303 120.200 -0.015 0.000 2.279 202 E HA 0.613 4.963 4.350 -0.000 0.000 0.252 202 E C -0.636 175.822 176.600 -0.236 0.000 0.894 202 E CA -0.194 56.244 56.400 0.063 0.000 0.785 202 E CB 1.818 31.728 29.700 0.350 0.000 1.237 202 E HN 0.433 nan 8.360 nan 0.000 0.418 203 A N 3.334 125.976 122.820 -0.295 0.000 2.568 203 A HA 0.773 5.093 4.320 -0.000 0.000 0.291 203 A C -1.364 176.192 177.584 -0.047 0.000 1.159 203 A CA -0.851 51.015 52.037 -0.286 0.000 0.679 203 A CB 1.582 20.228 19.000 -0.591 0.000 1.285 203 A HN 0.633 nan 8.150 nan 0.000 0.428 204 N N -2.211 116.508 118.700 0.032 0.000 3.204 204 N HA 0.370 5.110 4.740 -0.000 0.000 0.285 204 N C 0.338 175.967 175.510 0.197 0.000 1.536 204 N CA 0.113 53.212 53.050 0.081 0.000 0.832 204 N CB 0.669 39.136 38.487 -0.033 0.000 1.645 204 N HN 0.750 nan 8.380 nan 0.000 0.586 205 S N -1.412 114.355 115.700 0.112 0.000 2.515 205 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 205 S C 0.903 175.408 174.600 -0.160 0.000 0.987 205 S CA 0.275 58.497 58.200 0.036 0.000 0.936 205 S CB -0.310 62.880 63.200 -0.016 0.000 0.766 205 S HN 0.503 nan 8.310 nan 0.000 0.528 206 R N 1.388 121.842 120.500 -0.077 0.000 2.254 206 R HA 0.558 4.898 4.340 -0.000 0.000 0.193 206 R C 0.578 176.873 176.300 -0.010 0.000 0.929 206 R CA 0.744 56.761 56.100 -0.138 0.000 1.038 206 R CB -0.547 29.693 30.300 -0.100 0.000 1.009 206 R HN 0.495 nan 8.270 nan 0.000 0.512 207 A N 0.352 123.275 122.820 0.172 0.000 2.589 207 A HA 0.655 4.974 4.320 -0.000 0.000 0.296 207 A C -1.037 176.603 177.584 0.093 0.000 1.062 207 A CA -0.510 51.644 52.037 0.195 0.000 0.686 207 A CB 1.533 20.552 19.000 0.031 0.000 1.282 207 A HN 0.052 nan 8.150 nan 0.000 0.404 208 T N 0.301 114.819 114.554 -0.060 0.000 2.893 208 T HA 0.728 5.078 4.350 -0.000 0.000 0.291 208 T C -0.889 173.805 174.700 -0.011 0.000 1.028 208 T CA -0.352 61.554 62.100 -0.323 0.000 0.995 208 T CB 1.452 69.900 68.868 -0.700 0.000 1.051 208 T HN 0.841 nan 8.240 nan 0.000 0.470 209 H N 0.232 119.220 119.070 -0.137 0.000 2.806 209 H HA 0.721 5.277 4.556 -0.000 0.000 0.367 209 H C -1.457 173.959 175.328 0.147 0.000 1.136 209 H CA -0.785 55.317 56.048 0.091 0.000 1.178 209 H CB 1.023 30.915 29.762 0.217 0.000 1.718 209 H HN 0.588 nan 8.280 nan 0.000 0.540 210 I N 2.914 123.413 120.570 -0.118 0.000 2.569 210 I HA 0.705 4.875 4.170 -0.000 0.000 0.296 210 I C -0.953 175.078 176.117 -0.144 0.000 1.028 210 I CA -0.875 60.437 61.300 0.020 0.000 1.082 210 I CB 2.047 40.093 38.000 0.076 0.000 1.264 210 I HN 0.753 nan 8.210 nan 0.000 0.429 211 A N 6.778 129.624 122.820 0.043 0.000 2.495 211 A HA 0.548 4.868 4.320 -0.000 0.000 0.297 211 A C -2.993 174.614 177.584 0.039 0.000 1.036 211 A CA -0.983 51.033 52.037 -0.034 0.000 0.982 211 A CB 0.809 19.771 19.000 -0.062 0.000 1.476 211 A HN 0.304 nan 8.150 nan 0.000 0.393 212 P HA 0.284 nan 4.420 nan 0.000 0.276 212 P C -0.911 176.463 177.300 0.124 0.000 1.230 212 P CA 0.477 63.672 63.100 0.158 0.000 0.776 212 P CB 0.300 32.159 31.700 0.265 0.000 0.888 213 H N 3.706 122.878 119.070 0.171 0.000 2.791 213 H HA 0.260 4.816 4.556 -0.000 0.000 0.272 213 H C -2.252 173.125 175.328 0.082 0.000 1.188 213 H CA -1.983 54.154 56.048 0.149 0.000 1.436 213 H CB 1.323 31.127 29.762 0.071 0.000 1.467 213 H HN 0.310 nan 8.280 nan 0.000 0.500 214 P HA 0.091 nan 4.420 nan 0.000 0.272 214 P C -0.143 177.150 177.300 -0.011 0.000 1.223 214 P CA -0.195 62.906 63.100 0.003 0.000 0.784 214 P CB 1.052 32.652 31.700 -0.166 0.000 0.923 215 c N 1.070 119.643 118.600 -0.045 0.000 2.712 215 c HA 0.285 4.855 4.570 -0.000 0.000 0.308 215 c C 1.695 175.724 174.090 -0.102 0.000 1.201 215 c CA -0.159 56.129 56.329 -0.069 0.000 1.554 215 c CB 1.479 43.948 42.510 -0.068 0.000 2.117 215 c HN 0.621 nan 8.230 nan 0.000 0.480 216 S N 0.337 115.960 115.700 -0.128 0.000 2.603 216 S HA 0.066 4.536 4.470 -0.000 0.000 0.220 216 S C 0.192 174.687 174.600 -0.175 0.000 0.967 216 S CA 0.397 58.514 58.200 -0.139 0.000 0.920 216 S CB -0.288 62.830 63.200 -0.135 0.000 0.773 216 S HN 0.699 nan 8.310 nan 0.000 0.529 217 K N 2.697 122.969 120.400 -0.212 0.000 2.345 217 K HA 0.502 4.822 4.320 -0.000 0.000 0.255 217 K C -3.094 173.441 176.600 -0.107 0.000 0.934 217 K CA -2.410 53.737 56.287 -0.233 0.000 0.801 217 K CB 1.492 33.691 32.500 -0.501 0.000 1.137 217 K HN 0.062 nan 8.250 nan 0.000 0.424 218 P HA 0.142 nan 4.420 nan 0.000 0.274 218 P C 0.559 177.863 177.300 0.006 0.000 1.231 218 P CA 0.275 63.361 63.100 -0.023 0.000 0.790 218 P CB 0.598 32.290 31.700 -0.012 0.000 0.951 219 G N 1.245 110.044 108.800 -0.003 0.000 2.633 219 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 219 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 219 G C -0.749 174.162 174.900 0.017 0.000 1.310 219 G CA -0.145 44.957 45.100 0.003 0.000 0.914 219 G HN 0.731 nan 8.290 nan 0.000 0.569 220 L N 0.269 121.504 121.223 0.020 0.000 2.281 220 L HA 0.672 5.012 4.340 -0.000 0.000 0.285 220 L C -0.423 176.499 176.870 0.087 0.000 1.074 220 L CA -0.924 53.931 54.840 0.024 0.000 0.817 220 L CB 0.543 42.596 42.059 -0.011 0.000 1.168 220 L HN 0.655 nan 8.230 nan 0.000 0.434 221 Y N 4.002 124.273 120.300 -0.048 0.000 2.350 221 Y HA 0.548 5.098 4.550 -0.000 0.000 0.338 221 Y C 0.376 176.252 175.900 -0.039 0.000 0.961 221 Y CA -0.869 57.207 58.100 -0.039 0.000 1.100 221 Y CB 1.813 40.249 38.460 -0.039 0.000 1.179 221 Y HN 0.587 nan 8.280 nan 0.000 0.454 222 G N 5.345 113.928 108.800 -0.362 0.000 2.394 222 G HA2 0.376 4.336 3.960 -0.000 0.000 0.298 222 G HA3 0.376 4.336 3.960 -0.000 0.000 0.298 222 G C -0.203 174.491 174.900 -0.345 0.000 1.087 222 G CA -0.311 44.629 45.100 -0.267 0.000 1.035 222 G HN 0.951 nan 8.290 nan 0.000 0.420 223 c N 1.654 120.224 118.600 -0.051 0.000 2.443 223 c HA 0.925 5.495 4.570 -0.000 0.000 0.369 223 c C 0.509 174.601 174.090 0.003 0.000 1.241 223 c CA -0.762 55.616 56.329 0.081 0.000 2.413 223 c CB 1.064 43.670 42.510 0.161 0.000 2.451 223 c HN 0.603 nan 8.230 nan 0.000 0.595 224 T N 1.356 115.928 114.554 0.030 0.000 2.893 224 T HA 0.708 5.058 4.350 -0.000 0.000 0.293 224 T C 0.762 175.471 174.700 0.015 0.000 1.027 224 T CA 0.825 62.926 62.100 0.001 0.000 0.988 224 T CB 1.215 70.076 68.868 -0.013 0.000 1.043 224 T HN 2.064 nan 8.240 nan 0.000 0.461 225 G N 2.758 111.559 108.800 0.001 0.000 2.634 225 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.309 225 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.309 225 G C 0.574 175.478 174.900 0.007 0.000 1.265 225 G CA 0.765 45.867 45.100 0.003 0.000 0.998 225 G HN 0.725 nan 8.290 nan 0.000 0.551 226 D N 1.283 121.688 120.400 0.008 0.000 2.351 226 D HA 0.025 4.665 4.640 -0.000 0.000 0.216 226 D C 2.292 178.597 176.300 0.009 0.000 0.968 226 D CA 1.239 55.242 54.000 0.006 0.000 0.899 226 D CB -0.196 40.606 40.800 0.004 0.000 0.907 226 D HN 0.712 nan 8.370 nan 0.000 0.514 227 E N -0.464 119.751 120.200 0.025 0.000 2.204 227 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 227 E C 1.618 178.232 176.600 0.024 0.000 0.989 227 E CA 0.610 57.032 56.400 0.036 0.000 0.824 227 E CB 0.058 29.822 29.700 0.107 0.000 0.756 227 E HN 0.307 nan 8.360 nan 0.000 0.477 228 c N 0.649 119.260 118.600 0.018 0.000 2.562 228 c HA 0.164 4.734 4.570 -0.000 0.000 0.266 228 c C 1.465 175.545 174.090 -0.018 0.000 1.382 228 c CA -0.277 56.051 56.329 -0.002 0.000 1.742 228 c CB -1.168 41.338 42.510 -0.007 0.000 1.812 228 c HN 0.341 nan 8.230 nan 0.000 0.559 229 G N -0.014 108.780 108.800 -0.011 0.000 2.531 229 G HA2 0.362 4.322 3.960 -0.000 0.000 0.281 229 G HA3 0.362 4.322 3.960 -0.000 0.000 0.281 229 G C 0.981 175.873 174.900 -0.013 0.000 1.382 229 G CA 0.032 45.126 45.100 -0.010 0.000 1.045 229 G HN 0.216 nan 8.290 nan 0.000 0.533 230 S N -0.397 115.299 115.700 -0.007 0.000 2.374 230 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 230 S C 2.091 176.688 174.600 -0.005 0.000 1.037 230 S CA 1.752 59.950 58.200 -0.004 0.000 1.024 230 S CB -0.187 63.014 63.200 0.001 0.000 0.861 230 S HN 0.496 nan 8.310 nan 0.000 0.456 231 S N 0.819 116.515 115.700 -0.007 0.000 2.573 231 S HA 0.418 4.888 4.470 -0.000 0.000 0.244 231 S C 0.738 175.328 174.600 -0.016 0.000 0.984 231 S CA -0.313 57.881 58.200 -0.010 0.000 1.001 231 S CB 0.699 63.894 63.200 -0.007 0.000 0.788 231 S HN 0.494 nan 8.310 nan 0.000 0.456 232 G N 2.315 111.104 108.800 -0.019 0.000 2.714 232 G HA2 0.457 4.417 3.960 -0.000 0.000 0.197 232 G HA3 0.457 4.417 3.960 -0.000 0.000 0.197 232 G C 0.840 175.713 174.900 -0.045 0.000 1.449 232 G CA -0.505 44.580 45.100 -0.025 0.000 1.065 232 G HN 0.419 nan 8.290 nan 0.000 0.575 233 I N -2.515 118.018 120.570 -0.063 0.000 3.419 233 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 233 I C 0.273 176.339 176.117 -0.086 0.000 1.268 233 I CA -0.225 61.011 61.300 -0.106 0.000 1.414 233 I CB -0.263 37.619 38.000 -0.198 0.000 1.074 233 I HN 0.001 nan 8.210 nan 0.000 0.457 234 c N 1.428 119.995 118.600 -0.054 0.000 2.456 234 c HA 0.411 4.981 4.570 -0.000 0.000 0.325 234 c C -0.119 173.971 174.090 0.001 0.000 1.217 234 c CA -0.562 55.747 56.329 -0.034 0.000 1.687 234 c CB 1.187 43.670 42.510 -0.046 0.000 2.270 234 c HN 0.385 nan 8.230 nan 0.000 0.499 235 D N 1.748 122.177 120.400 0.049 0.000 2.402 235 D HA 0.142 4.782 4.640 -0.000 0.000 0.235 235 D C 1.010 177.412 176.300 0.170 0.000 1.226 235 D CA 0.235 54.294 54.000 0.099 0.000 0.918 235 D CB 0.506 41.393 40.800 0.146 0.000 1.043 235 D HN 0.458 nan 8.370 nan 0.000 0.506 236 K N 2.407 122.859 120.400 0.087 0.000 2.026 236 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 236 K C 1.865 178.566 176.600 0.168 0.000 1.048 236 K CA 1.439 57.767 56.287 0.068 0.000 0.929 236 K CB -0.022 32.467 32.500 -0.018 0.000 0.713 236 K HN 0.439 nan 8.250 nan 0.000 0.439 237 A N 1.111 123.984 122.820 0.089 0.000 1.898 237 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 237 A C 1.120 178.665 177.584 -0.065 0.000 1.181 237 A CA 1.335 53.385 52.037 0.021 0.000 0.620 237 A CB -0.815 18.178 19.000 -0.012 0.000 0.819 237 A HN 0.452 nan 8.150 nan 0.000 0.442 238 G N -2.529 106.189 108.800 -0.137 0.000 2.746 238 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.685 238 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.685 238 G C -0.103 174.617 174.900 -0.300 0.000 1.350 238 G CA -0.282 44.514 45.100 -0.507 0.000 0.837 238 G HN 1.516 nan 8.290 nan 0.000 0.564 239 c N 2.543 120.868 118.600 -0.457 0.000 2.176 239 c HA 0.758 5.328 4.570 -0.000 0.000 0.329 239 c C 1.300 175.250 174.090 -0.234 0.000 1.113 239 c CA 0.611 56.641 56.329 -0.498 0.000 1.562 239 c CB -1.279 40.547 42.510 -1.141 0.000 2.040 239 c HN 1.642 nan 8.230 nan 0.000 0.460 240 G N 4.684 113.422 108.800 -0.103 0.000 2.476 240 G HA2 0.462 4.422 3.960 -0.000 0.000 0.286 240 G HA3 0.462 4.422 3.960 -0.000 0.000 0.286 240 G C -1.059 173.850 174.900 0.016 0.000 1.177 240 G CA -0.277 44.739 45.100 -0.139 0.000 0.870 240 G HN 0.861 nan 8.290 nan 0.000 0.528 241 W N 2.966 124.077 121.300 -0.315 0.000 2.631 241 W HA 0.423 5.083 4.660 -0.000 0.000 0.321 241 W C -1.449 174.940 176.519 -0.216 0.000 1.004 241 W CA -0.960 56.254 57.345 -0.219 0.000 1.291 241 W CB 1.624 30.903 29.460 -0.300 0.000 1.300 241 W HN 0.478 nan 8.180 nan 0.000 0.422 242 N N 3.406 121.933 118.700 -0.287 0.000 2.461 242 N HA 0.132 4.872 4.740 -0.000 0.000 0.284 242 N C 0.505 175.830 175.510 -0.309 0.000 1.049 242 N CA -0.135 52.868 53.050 -0.077 0.000 0.889 242 N CB 0.684 39.273 38.487 0.171 0.000 1.365 242 N HN 0.487 nan 8.380 nan 0.000 0.499 243 H N 1.873 120.842 119.070 -0.167 0.000 2.394 243 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 243 H C 1.086 176.359 175.328 -0.092 0.000 1.113 243 H CA 2.056 58.013 56.048 -0.152 0.000 1.277 243 H CB 0.413 30.218 29.762 0.072 0.000 1.370 243 H HN 0.561 nan 8.280 nan 0.000 0.506 244 N N 0.458 119.221 118.700 0.104 0.000 2.120 244 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 244 N C 1.703 177.208 175.510 -0.009 0.000 1.024 244 N CA 0.954 54.045 53.050 0.068 0.000 0.852 244 N CB -0.158 38.377 38.487 0.080 0.000 1.003 244 N HN 0.425 nan 8.380 nan 0.000 0.424 245 R N 0.632 121.097 120.500 -0.058 0.000 2.189 245 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 245 R C 1.212 177.419 176.300 -0.155 0.000 1.092 245 R CA 0.797 56.844 56.100 -0.088 0.000 0.989 245 R CB -0.277 29.981 30.300 -0.070 0.000 0.876 245 R HN 0.361 nan 8.270 nan 0.000 0.457 246 I N -2.023 118.396 120.570 -0.251 0.000 3.884 246 I HA 0.261 4.431 4.170 -0.000 0.000 0.330 246 I C -0.192 175.851 176.117 -0.124 0.000 1.451 246 I CA -0.467 60.681 61.300 -0.255 0.000 1.165 246 I CB -0.054 37.644 38.000 -0.503 0.000 1.097 246 I HN -0.072 nan 8.210 nan 0.000 0.404 247 N N 0.929 119.591 118.700 -0.063 0.000 2.738 247 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 247 N C -0.864 174.670 175.510 0.041 0.000 1.047 247 N CA 0.874 53.921 53.050 -0.005 0.000 0.707 247 N CB -1.016 37.465 38.487 -0.009 0.000 0.937 247 N HN 0.322 nan 8.380 nan 0.000 0.545 248 V N 1.270 121.235 119.914 0.086 0.000 2.361 248 V HA 0.185 4.305 4.120 -0.000 0.000 0.252 248 V C 1.558 177.774 176.094 0.204 0.000 0.986 248 V CA 0.097 62.493 62.300 0.160 0.000 1.033 248 V CB 0.493 32.459 31.823 0.237 0.000 1.282 248 V HN 0.536 nan 8.190 nan 0.000 0.514 249 T N -2.053 112.595 114.554 0.156 0.000 3.155 249 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 249 T C 0.916 175.762 174.700 0.244 0.000 1.160 249 T CA 1.345 63.554 62.100 0.182 0.000 1.075 249 T CB -0.370 68.573 68.868 0.126 0.000 0.921 249 T HN 0.731 nan 8.240 nan 0.000 0.533 250 D N -1.352 119.167 120.400 0.197 0.000 2.395 250 D HA 0.176 4.816 4.640 -0.000 0.000 0.213 250 D C 1.240 177.659 176.300 0.197 0.000 1.110 250 D CA -0.669 53.403 54.000 0.120 0.000 0.835 250 D CB -0.474 40.304 40.800 -0.037 0.000 0.965 250 D HN 0.341 nan 8.370 nan 0.000 0.505 251 F N 0.792 120.805 119.950 0.104 0.000 2.060 251 F HA 0.104 4.631 4.527 0.000 0.000 0.295 251 F C 0.072 175.890 175.800 0.030 0.000 1.120 251 F CA 0.642 58.615 58.000 -0.046 0.000 1.205 251 F CB 0.137 38.913 39.000 -0.373 0.000 0.986 251 F HN 0.006 nan 8.300 nan 0.000 0.470 252 Y N 0.347 120.657 120.300 0.017 0.000 2.425 252 Y HA 0.583 5.133 4.550 -0.000 0.000 0.344 252 Y C -0.220 175.378 175.900 -0.503 0.000 0.969 252 Y CA -0.443 57.525 58.100 -0.219 0.000 1.052 252 Y CB 1.459 39.877 38.460 -0.069 0.000 1.215 252 Y HN 0.252 nan 8.280 nan 0.000 0.451 253 G N 4.382 112.296 108.800 -1.476 0.000 2.320 253 G HA2 0.266 4.226 3.960 -0.000 0.000 0.296 253 G HA3 0.266 4.226 3.960 -0.000 0.000 0.296 253 G C -1.915 172.291 174.900 -1.156 0.000 1.306 253 G CA -1.424 42.581 45.100 -1.825 0.000 0.836 253 G HN 0.641 nan 8.290 nan 0.000 0.517 254 R N 0.141 120.210 120.500 -0.718 0.000 2.298 254 R HA 0.556 4.896 4.340 -0.000 0.000 0.310 254 R C 0.741 177.050 176.300 0.016 0.000 1.068 254 R CA 0.817 56.761 56.100 -0.259 0.000 0.957 254 R CB 0.808 31.017 30.300 -0.152 0.000 1.003 254 R HN 1.930 nan 8.270 nan 0.000 0.454 255 G N 1.918 110.733 108.800 0.025 0.000 2.549 255 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.404 255 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.404 255 G C 0.090 175.025 174.900 0.058 0.000 1.292 255 G CA -0.564 44.572 45.100 0.060 0.000 0.935 255 G HN 0.584 nan 8.290 nan 0.000 0.512 256 K N 0.523 120.921 120.400 -0.003 0.000 2.365 256 K HA -0.036 4.284 4.320 -0.000 0.000 0.199 256 K C 2.433 178.967 176.600 -0.111 0.000 1.045 256 K CA 1.460 57.719 56.287 -0.047 0.000 0.962 256 K CB -0.037 32.434 32.500 -0.048 0.000 0.759 256 K HN 0.561 nan 8.250 nan 0.000 0.469 257 Q N 0.086 119.768 119.800 -0.196 0.000 2.415 257 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 257 Q C -0.643 174.966 176.000 -0.652 0.000 0.946 257 Q CA 0.540 56.096 55.803 -0.413 0.000 0.951 257 Q CB 0.007 28.468 28.738 -0.463 0.000 1.026 257 Q HN 0.227 nan 8.270 nan 0.000 0.510 258 Y N 0.490 120.696 120.300 -0.156 0.000 2.429 258 Y HA 0.317 4.867 4.550 -0.000 0.000 0.342 258 Y C 1.065 176.799 175.900 -0.277 0.000 1.004 258 Y CA -1.183 56.787 58.100 -0.216 0.000 1.075 258 Y CB 1.582 39.880 38.460 -0.271 0.000 1.214 258 Y HN -0.245 nan 8.280 nan 0.000 0.455 259 K N 0.929 121.187 120.400 -0.238 0.000 2.097 259 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 259 K C -0.016 176.322 176.600 -0.437 0.000 1.049 259 K CA 0.894 56.957 56.287 -0.374 0.000 0.933 259 K CB -0.136 32.014 32.500 -0.582 0.000 0.717 259 K HN 0.313 nan 8.250 nan 0.000 0.442 260 V N 3.075 122.644 119.914 -0.574 0.000 2.357 260 V HA 0.083 4.203 4.120 -0.000 0.000 0.284 260 V C -0.708 175.117 176.094 -0.447 0.000 1.018 260 V CA -1.167 60.803 62.300 -0.549 0.000 0.841 260 V CB 1.537 32.899 31.823 -0.768 0.000 0.991 260 V HN 0.085 nan 8.190 nan 0.000 0.437 261 D N 3.523 123.720 120.400 -0.338 0.000 2.380 261 D HA 0.124 4.764 4.640 -0.000 0.000 0.230 261 D C 1.361 177.514 176.300 -0.245 0.000 1.154 261 D CA 0.052 53.906 54.000 -0.244 0.000 0.859 261 D CB 1.611 42.349 40.800 -0.103 0.000 1.045 261 D HN 0.571 nan 8.370 nan 0.000 0.495 262 S N 1.521 117.000 115.700 -0.369 0.000 2.595 262 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 262 S C 1.502 176.134 174.600 0.054 0.000 0.974 262 S CA 1.035 59.161 58.200 -0.124 0.000 0.942 262 S CB -0.557 62.390 63.200 -0.421 0.000 0.766 262 S HN 0.516 nan 8.310 nan 0.000 0.536 263 T N -1.568 112.986 114.554 -0.001 0.000 3.107 263 T HA 0.365 4.715 4.350 -0.000 0.000 0.249 263 T C 0.503 175.248 174.700 0.074 0.000 1.096 263 T CA -0.479 61.639 62.100 0.031 0.000 1.012 263 T CB -0.041 68.825 68.868 -0.003 0.000 0.977 263 T HN 0.349 nan 8.240 nan 0.000 0.527 264 R N 0.417 120.993 120.500 0.127 0.000 2.795 264 R HA 0.523 4.863 4.340 -0.000 0.000 0.275 264 R C -0.702 175.750 176.300 0.253 0.000 0.981 264 R CA -0.960 55.223 56.100 0.138 0.000 0.917 264 R CB 1.511 31.865 30.300 0.089 0.000 1.202 264 R HN 0.032 nan 8.270 nan 0.000 0.469 265 K N 1.997 122.490 120.400 0.155 0.000 2.518 265 K HA 0.038 4.358 4.320 -0.000 0.000 0.276 265 K C -0.914 175.838 176.600 0.253 0.000 0.974 265 K CA 0.830 57.185 56.287 0.113 0.000 0.986 265 K CB 0.275 32.793 32.500 0.030 0.000 0.901 265 K HN 0.441 nan 8.250 nan 0.000 0.497 266 F N -1.503 118.463 119.950 0.026 0.000 2.686 266 F HA 0.370 4.896 4.527 -0.000 0.000 0.311 266 F C -0.953 174.821 175.800 -0.042 0.000 1.128 266 F CA -1.117 56.898 58.000 0.025 0.000 0.946 266 F CB 1.100 40.147 39.000 0.079 0.000 1.336 266 F HN 0.187 nan 8.300 nan 0.000 0.457 267 T N 1.716 116.339 114.554 0.114 0.000 2.829 267 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 267 T C -0.923 173.727 174.700 -0.084 0.000 0.990 267 T CA -0.595 61.442 62.100 -0.105 0.000 1.028 267 T CB 1.662 70.493 68.868 -0.063 0.000 0.951 267 T HN 0.569 nan 8.240 nan 0.000 0.460 268 V N 3.527 123.135 119.914 -0.511 0.000 2.350 268 V HA 0.425 4.545 4.120 -0.000 0.000 0.285 268 V C 0.120 175.879 176.094 -0.558 0.000 1.014 268 V CA -0.687 61.226 62.300 -0.646 0.000 0.831 268 V CB 1.525 32.639 31.823 -1.182 0.000 1.000 268 V HN 0.955 nan 8.190 nan 0.000 0.433 269 T N 3.729 117.956 114.554 -0.545 0.000 2.779 269 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 269 T C -0.094 174.334 174.700 -0.453 0.000 0.987 269 T CA -0.279 61.529 62.100 -0.487 0.000 0.966 269 T CB 1.301 69.725 68.868 -0.740 0.000 0.933 269 T HN 0.622 nan 8.240 nan 0.000 0.442 270 S N 3.533 119.084 115.700 -0.250 0.000 2.502 270 S HA 0.496 4.966 4.470 -0.000 0.000 0.304 270 S C -0.666 173.569 174.600 -0.607 0.000 1.097 270 S CA -0.940 57.023 58.200 -0.395 0.000 1.045 270 S CB 1.620 64.681 63.200 -0.232 0.000 1.019 270 S HN 0.632 nan 8.310 nan 0.000 0.481 271 Q N 1.592 120.988 119.800 -0.673 0.000 2.330 271 Q HA 0.461 4.801 4.340 -0.000 0.000 0.269 271 Q C -1.551 174.110 176.000 -0.565 0.000 1.022 271 Q CA -0.349 55.152 55.803 -0.504 0.000 0.796 271 Q CB 1.561 30.155 28.738 -0.240 0.000 1.271 271 Q HN 0.607 nan 8.270 nan 0.000 0.450 272 F N 1.670 121.647 119.950 0.045 0.000 2.300 272 F HA 0.292 4.819 4.527 -0.000 0.000 0.364 272 F C -0.123 175.693 175.800 0.026 0.000 1.090 272 F CA -0.954 57.074 58.000 0.047 0.000 1.200 272 F CB 0.598 39.628 39.000 0.050 0.000 1.493 272 F HN 0.188 nan 8.300 nan 0.000 0.518 273 V N 3.021 123.000 119.914 0.109 0.000 2.508 273 V HA 0.549 4.669 4.120 -0.000 0.000 0.281 273 V C 0.561 176.693 176.094 0.063 0.000 1.041 273 V CA -0.503 61.818 62.300 0.035 0.000 1.016 273 V CB 0.584 32.374 31.823 -0.055 0.000 0.984 273 V HN 0.765 nan 8.190 nan 0.000 0.478 274 A N 4.677 127.524 122.820 0.045 0.000 2.320 274 A HA 0.773 5.093 4.320 -0.000 0.000 0.334 274 A C 0.120 177.718 177.584 0.024 0.000 1.147 274 A CA -0.851 51.213 52.037 0.045 0.000 0.820 274 A CB 0.838 19.865 19.000 0.046 0.000 1.218 274 A HN 0.929 nan 8.150 nan 0.000 0.482 275 N N 0.721 119.438 118.700 0.027 0.000 2.374 275 N HA 0.168 4.907 4.740 -0.000 0.000 0.284 275 N C 0.425 175.944 175.510 0.015 0.000 1.280 275 N CA -0.158 52.904 53.050 0.020 0.000 0.963 275 N CB 0.119 38.621 38.487 0.026 0.000 1.141 275 N HN 0.558 nan 8.380 nan 0.000 0.565 276 K N -0.772 119.635 120.400 0.012 0.000 2.103 276 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 276 K C 1.622 178.228 176.600 0.010 0.000 1.048 276 K CA 1.585 57.878 56.287 0.009 0.000 0.930 276 K CB -0.174 32.331 32.500 0.008 0.000 0.716 276 K HN 0.552 nan 8.250 nan 0.000 0.444 277 Q N -0.742 119.065 119.800 0.012 0.000 2.515 277 Q HA 0.018 4.358 4.340 -0.000 0.000 0.212 277 Q C 0.872 176.879 176.000 0.013 0.000 0.970 277 Q CA 0.665 56.475 55.803 0.011 0.000 0.941 277 Q CB 0.364 29.109 28.738 0.012 0.000 0.998 277 Q HN 0.520 nan 8.270 nan 0.000 0.518 278 G N 1.096 109.906 108.800 0.017 0.000 2.143 278 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.249 278 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.249 278 G C -0.490 174.426 174.900 0.026 0.000 0.981 278 G CA 0.057 45.169 45.100 0.021 0.000 0.665 278 G HN 0.282 nan 8.290 nan 0.000 0.528 279 D N -0.200 120.216 120.400 0.027 0.000 2.264 279 D HA 0.477 5.116 4.640 -0.000 0.000 0.249 279 D C 0.653 176.980 176.300 0.045 0.000 1.070 279 D CA -0.542 53.476 54.000 0.030 0.000 0.912 279 D CB 1.620 42.435 40.800 0.026 0.000 1.193 279 D HN 0.196 nan 8.370 nan 0.000 0.427 280 L N 2.230 123.485 121.223 0.054 0.000 2.410 280 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 280 L C 0.833 177.756 176.870 0.088 0.000 1.152 280 L CA 0.501 55.391 54.840 0.082 0.000 0.855 280 L CB 0.231 42.345 42.059 0.092 0.000 1.129 280 L HN 0.479 nan 8.230 nan 0.000 0.463 281 I N -0.490 120.137 120.570 0.096 0.000 4.530 281 I HA 0.456 4.626 4.170 -0.000 0.000 0.318 281 I C -0.087 176.107 176.117 0.128 0.000 1.257 281 I CA -0.225 61.137 61.300 0.103 0.000 1.301 281 I CB 0.280 38.328 38.000 0.079 0.000 1.297 281 I HN 0.474 nan 8.210 nan 0.000 0.451 282 E N 1.721 121.985 120.200 0.107 0.000 2.290 282 E HA 0.586 4.936 4.350 -0.000 0.000 0.274 282 E C -1.692 174.958 176.600 0.083 0.000 0.889 282 E CA -0.711 55.733 56.400 0.074 0.000 0.760 282 E CB 3.116 32.748 29.700 -0.112 0.000 1.206 282 E HN 0.034 nan 8.360 nan 0.000 0.419 283 L N 3.779 125.026 121.223 0.039 0.000 2.265 283 L HA 0.310 4.650 4.340 -0.000 0.000 0.289 283 L C -0.219 176.520 176.870 -0.218 0.000 1.033 283 L CA -0.182 54.658 54.840 0.000 0.000 0.814 283 L CB 0.485 42.603 42.059 0.100 0.000 1.203 283 L HN 0.441 nan 8.230 nan 0.000 0.423 284 H N 2.711 121.607 119.070 -0.290 0.000 2.533 284 H HA 0.705 5.261 4.556 -0.000 0.000 0.343 284 H C -0.592 174.542 175.328 -0.323 0.000 1.160 284 H CA -1.007 54.875 56.048 -0.276 0.000 1.218 284 H CB 2.462 32.075 29.762 -0.250 0.000 1.566 284 H HN 0.319 nan 8.280 nan 0.000 0.522 285 R N 1.881 122.274 120.500 -0.179 0.000 2.604 285 R HA 0.229 4.569 4.340 -0.000 0.000 0.281 285 R C -1.631 174.580 176.300 -0.148 0.000 1.020 285 R CA -0.631 55.316 56.100 -0.255 0.000 0.899 285 R CB 1.051 31.181 30.300 -0.282 0.000 1.205 285 R HN 0.943 nan 8.270 nan 0.000 0.450 286 H N 1.358 120.267 119.070 -0.269 0.000 3.016 286 H HA 0.460 5.016 4.556 -0.000 0.000 0.362 286 H C -1.399 173.760 175.328 -0.282 0.000 1.233 286 H CA -0.626 55.359 56.048 -0.105 0.000 1.124 286 H CB 1.151 30.924 29.762 0.018 0.000 1.850 286 H HN 0.500 nan 8.280 nan 0.000 0.549 287 Y N 0.161 120.653 120.300 0.319 0.000 2.598 287 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 287 Y C -0.000 176.041 175.900 0.236 0.000 1.038 287 Y CA -1.099 57.136 58.100 0.225 0.000 1.100 287 Y CB 2.230 40.837 38.460 0.244 0.000 1.281 287 Y HN 0.483 nan 8.280 nan 0.000 0.488 288 I N 1.707 122.476 120.570 0.331 0.000 2.468 288 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 288 I C -1.158 175.080 176.117 0.201 0.000 1.039 288 I CA -0.460 60.970 61.300 0.217 0.000 1.074 288 I CB 1.990 40.075 38.000 0.142 0.000 1.228 288 I HN 0.514 nan 8.210 nan 0.000 0.436 289 Q N 5.482 125.370 119.800 0.146 0.000 2.305 289 Q HA 0.292 4.632 4.340 -0.000 0.000 0.271 289 Q C -1.159 174.880 176.000 0.065 0.000 1.046 289 Q CA -0.480 55.394 55.803 0.118 0.000 0.798 289 Q CB 1.629 30.418 28.738 0.084 0.000 1.286 289 Q HN 0.592 nan 8.270 nan 0.000 0.435 290 D N 3.186 123.619 120.400 0.056 0.000 2.723 290 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 290 D C -0.675 175.642 176.300 0.029 0.000 1.138 290 D CA 1.317 55.337 54.000 0.033 0.000 0.676 290 D CB -1.049 39.762 40.800 0.019 0.000 1.069 290 D HN 0.888 nan 8.370 nan 0.000 0.430 291 N N -1.086 117.635 118.700 0.035 0.000 2.735 291 N HA -0.234 4.506 4.740 -0.000 0.000 0.248 291 N C -0.628 174.899 175.510 0.028 0.000 1.083 291 N CA 1.433 54.499 53.050 0.027 0.000 0.703 291 N CB -0.395 38.100 38.487 0.014 0.000 1.005 291 N HN 0.470 nan 8.380 nan 0.000 0.550 292 K N -1.039 119.386 120.400 0.041 0.000 2.464 292 K HA 0.581 4.901 4.320 -0.000 0.000 0.253 292 K C -0.762 175.878 176.600 0.067 0.000 0.933 292 K CA -0.645 55.665 56.287 0.039 0.000 0.801 292 K CB 2.211 34.728 32.500 0.029 0.000 1.271 292 K HN -0.083 nan 8.250 nan 0.000 0.430 293 V N 4.502 124.447 119.914 0.052 0.000 2.488 293 V HA 0.323 4.443 4.120 -0.000 0.000 0.277 293 V C -0.278 175.882 176.094 0.111 0.000 1.046 293 V CA -0.377 61.966 62.300 0.073 0.000 0.986 293 V CB 0.576 32.368 31.823 -0.051 0.000 0.989 293 V HN 0.546 nan 8.190 nan 0.000 0.475 294 I N 5.207 125.905 120.570 0.214 0.000 2.354 294 I HA 0.345 4.514 4.170 -0.000 0.000 0.286 294 I C 0.443 176.804 176.117 0.407 0.000 1.007 294 I CA -0.122 61.324 61.300 0.244 0.000 1.167 294 I CB 1.202 39.303 38.000 0.169 0.000 1.320 294 I HN 0.576 nan 8.210 nan 0.000 0.458 295 E N 3.925 124.326 120.200 0.335 0.000 2.349 295 E HA 0.353 4.703 4.350 -0.000 0.000 0.262 295 E C -0.227 176.647 176.600 0.457 0.000 1.088 295 E CA -0.490 56.114 56.400 0.339 0.000 0.899 295 E CB 0.946 30.765 29.700 0.198 0.000 1.044 295 E HN 0.457 nan 8.360 nan 0.000 0.420 296 S N 0.293 116.181 115.700 0.312 0.000 2.589 296 S HA 0.306 4.776 4.470 -0.000 0.000 0.265 296 S C 0.038 174.761 174.600 0.205 0.000 1.342 296 S CA -0.636 57.668 58.200 0.175 0.000 1.005 296 S CB 0.934 64.128 63.200 -0.009 0.000 0.909 296 S HN 0.598 nan 8.310 nan 0.000 0.555 297 A N 1.493 124.487 122.820 0.290 0.000 2.293 297 A HA 0.609 4.929 4.320 -0.000 0.000 0.302 297 A C 0.012 177.775 177.584 0.299 0.000 1.119 297 A CA -0.625 51.582 52.037 0.284 0.000 0.823 297 A CB 0.334 19.513 19.000 0.298 0.000 1.097 297 A HN 0.591 nan 8.150 nan 0.000 0.491 298 V N 1.642 121.680 119.914 0.206 0.000 2.924 298 V HA 0.062 4.182 4.120 -0.000 0.000 0.305 298 V C 0.708 176.901 176.094 0.164 0.000 1.073 298 V CA -0.194 62.209 62.300 0.172 0.000 1.098 298 V CB 1.419 33.306 31.823 0.106 0.000 1.000 298 V HN 0.642 nan 8.190 nan 0.000 0.484 299 V N 3.761 123.762 119.914 0.144 0.000 2.720 299 V HA -0.056 4.064 4.120 -0.000 0.000 0.307 299 V C 0.936 177.042 176.094 0.020 0.000 1.071 299 V CA 0.697 63.014 62.300 0.029 0.000 1.199 299 V CB 0.232 32.087 31.823 0.054 0.000 0.900 299 V HN 0.976 nan 8.190 nan 0.000 0.494 300 N N 3.552 122.245 118.700 -0.012 0.000 2.351 300 N HA 0.326 5.066 4.740 -0.000 0.000 0.254 300 N C -0.462 175.042 175.510 -0.011 0.000 1.241 300 N CA -0.308 52.746 53.050 0.007 0.000 0.883 300 N CB 0.179 38.683 38.487 0.029 0.000 1.202 300 N HN 0.718 nan 8.380 nan 0.000 0.512 301 I N -2.902 117.652 120.570 -0.027 0.000 3.002 301 I HA 0.640 4.810 4.170 -0.000 0.000 0.310 301 I C -0.046 176.056 176.117 -0.026 0.000 1.087 301 I CA -1.309 59.971 61.300 -0.032 0.000 1.017 301 I CB 1.900 39.868 38.000 -0.054 0.000 1.226 301 I HN -0.060 nan 8.210 nan 0.000 0.443 302 S N 2.175 117.860 115.700 -0.025 0.000 2.554 302 S HA 0.863 5.333 4.470 -0.000 0.000 0.278 302 S C 0.367 174.947 174.600 -0.033 0.000 1.242 302 S CA 0.448 58.635 58.200 -0.021 0.000 1.051 302 S CB 1.022 64.213 63.200 -0.014 0.000 0.986 302 S HN 1.659 nan 8.310 nan 0.000 0.502 303 G N 3.275 112.057 108.800 -0.030 0.000 2.483 303 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.196 303 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.196 303 G C -2.706 172.169 174.900 -0.042 0.000 2.335 303 G CA -0.207 44.867 45.100 -0.043 0.000 1.576 303 G HN 0.788 nan 8.290 nan 0.000 0.499 304 P HA 0.431 nan 4.420 nan 0.000 0.272 304 P C -2.394 174.917 177.300 0.019 0.000 1.230 304 P CA -0.926 62.155 63.100 -0.031 0.000 0.788 304 P CB 0.048 31.736 31.700 -0.021 0.000 0.949 305 P HA 0.058 nan 4.420 nan 0.000 0.270 305 P C -0.419 176.891 177.300 0.016 0.000 1.223 305 P CA 0.083 63.196 63.100 0.021 0.000 0.785 305 P CB 0.304 32.007 31.700 0.005 0.000 0.923 306 K N 2.558 122.960 120.400 0.004 0.000 2.333 306 K HA 0.305 4.625 4.320 -0.000 0.000 0.241 306 K C 0.347 176.931 176.600 -0.026 0.000 1.193 306 K CA -0.043 56.250 56.287 0.010 0.000 1.142 306 K CB -0.718 31.797 32.500 0.024 0.000 1.731 306 K HN 0.500 nan 8.250 nan 0.000 0.344 307 I N -1.360 119.152 120.570 -0.097 0.000 3.042 307 I HA 0.377 4.547 4.170 -0.000 0.000 0.310 307 I C 0.180 176.159 176.117 -0.229 0.000 1.117 307 I CA -1.081 60.048 61.300 -0.284 0.000 1.003 307 I CB 1.890 39.401 38.000 -0.814 0.000 1.228 307 I HN 0.037 nan 8.210 nan 0.000 0.443 308 N N 2.302 120.842 118.700 -0.267 0.000 2.380 308 N HA 0.237 4.977 4.740 -0.000 0.000 0.255 308 N C -0.876 174.154 175.510 -0.801 0.000 1.158 308 N CA -0.354 52.518 53.050 -0.297 0.000 0.878 308 N CB -0.111 38.353 38.487 -0.037 0.000 1.138 308 N HN 0.710 nan 8.380 nan 0.000 0.509 309 F N -1.937 117.492 119.950 -0.870 0.000 2.685 309 F HA 0.646 5.173 4.527 -0.000 0.000 0.315 309 F C -0.759 174.550 175.800 -0.819 0.000 1.126 309 F CA -1.693 55.698 58.000 -1.015 0.000 0.950 309 F CB 0.776 39.109 39.000 -1.111 0.000 1.360 309 F HN -0.269 nan 8.300 nan 0.000 0.469 310 I N 2.875 123.215 120.570 -0.383 0.000 2.472 310 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 310 I C -0.700 175.485 176.117 0.113 0.000 1.016 310 I CA -0.319 60.841 61.300 -0.233 0.000 1.348 310 I CB 1.231 39.162 38.000 -0.116 0.000 1.417 310 I HN 0.813 nan 8.210 nan 0.000 0.521 311 N N 2.653 121.454 118.700 0.169 0.000 3.020 311 N HA 0.178 4.918 4.740 -0.000 0.000 0.248 311 N C -0.337 175.332 175.510 0.264 0.000 1.480 311 N CA -0.708 52.495 53.050 0.255 0.000 0.874 311 N CB 0.680 39.364 38.487 0.328 0.000 1.433 311 N HN 0.283 nan 8.380 nan 0.000 0.530 312 D N 0.199 120.746 120.400 0.245 0.000 2.144 312 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 312 D C 1.366 177.772 176.300 0.176 0.000 0.984 312 D CA 1.461 55.604 54.000 0.238 0.000 0.834 312 D CB 0.093 41.000 40.800 0.178 0.000 0.955 312 D HN 0.683 nan 8.370 nan 0.000 0.465 313 K N -0.439 120.052 120.400 0.151 0.000 2.009 313 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 313 K C 2.278 178.937 176.600 0.098 0.000 1.049 313 K CA 1.102 57.452 56.287 0.105 0.000 0.929 313 K CB -0.389 32.168 32.500 0.095 0.000 0.714 313 K HN 0.129 nan 8.250 nan 0.000 0.440 314 Y N 0.949 121.249 120.300 -0.000 0.000 2.081 314 Y HA -0.359 4.191 4.550 0.000 0.000 0.280 314 Y C 2.186 178.071 175.900 -0.024 0.000 1.163 314 Y CA 1.944 60.029 58.100 -0.025 0.000 1.135 314 Y CB -0.630 37.809 38.460 -0.036 0.000 0.970 314 Y HN 0.205 nan 8.280 nan 0.000 0.498 315 c N 0.559 119.184 118.600 0.042 0.000 2.413 315 c HA -0.152 4.418 4.570 -0.000 0.000 0.276 315 c C 3.075 177.100 174.090 -0.108 0.000 1.248 315 c CA 1.196 57.461 56.329 -0.108 0.000 1.742 315 c CB -1.885 40.600 42.510 -0.042 0.000 2.017 315 c HN 0.759 nan 8.230 nan 0.000 0.481 316 A N 0.444 123.258 122.820 -0.010 0.000 1.898 316 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 316 A C 2.329 179.867 177.584 -0.078 0.000 1.181 316 A CA 1.850 53.882 52.037 -0.010 0.000 0.620 316 A CB -0.823 18.193 19.000 0.027 0.000 0.819 316 A HN 0.578 nan 8.150 nan 0.000 0.442 317 A N -0.357 122.392 122.820 -0.119 0.000 2.121 317 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 317 A C 1.965 179.413 177.584 -0.227 0.000 1.154 317 A CA 1.906 53.855 52.037 -0.145 0.000 0.679 317 A CB -0.897 18.024 19.000 -0.132 0.000 0.795 317 A HN 0.705 nan 8.150 nan 0.000 0.458 318 T N -4.556 109.793 114.554 -0.341 0.000 3.186 318 T HA 0.441 4.791 4.350 -0.000 0.000 0.257 318 T C 1.147 175.725 174.700 -0.203 0.000 1.029 318 T CA 0.787 62.681 62.100 -0.344 0.000 0.916 318 T CB 0.069 68.593 68.868 -0.574 0.000 1.041 318 T HN 1.542 nan 8.240 nan 0.000 0.562 319 G N 1.175 109.892 108.800 -0.138 0.000 2.143 319 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.248 319 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.248 319 G C 0.326 175.191 174.900 -0.059 0.000 0.991 319 G CA -0.302 44.750 45.100 -0.080 0.000 0.689 319 G HN 1.215 nan 8.290 nan 0.000 0.522 320 A N 0.309 123.090 122.820 -0.065 0.000 2.990 320 A HA 0.564 4.883 4.320 -0.000 0.000 0.282 320 A C 1.451 179.075 177.584 0.067 0.000 1.688 320 A CA 0.478 52.508 52.037 -0.013 0.000 1.391 320 A CB -0.172 18.776 19.000 -0.086 0.000 1.112 320 A HN 0.333 nan 8.150 nan 0.000 0.588 321 N N 1.036 119.759 118.700 0.039 0.000 2.171 321 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 321 N C 1.254 176.795 175.510 0.052 0.000 1.021 321 N CA 1.150 54.224 53.050 0.039 0.000 0.854 321 N CB 0.003 38.499 38.487 0.014 0.000 0.994 321 N HN 0.634 nan 8.380 nan 0.000 0.426 322 E N 0.449 120.682 120.200 0.055 0.000 2.106 322 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 322 E C 1.792 178.429 176.600 0.063 0.000 0.984 322 E CA 0.460 56.887 56.400 0.045 0.000 0.806 322 E CB -0.507 29.216 29.700 0.040 0.000 0.750 322 E HN 0.477 nan 8.360 nan 0.000 0.458 323 Y N 1.435 121.724 120.300 -0.018 0.000 2.053 323 Y HA -0.277 4.273 4.550 -0.000 0.000 0.277 323 Y C 2.276 178.172 175.900 -0.007 0.000 1.159 323 Y CA 1.945 60.036 58.100 -0.014 0.000 1.125 323 Y CB -0.163 38.285 38.460 -0.021 0.000 0.969 323 Y HN -0.069 nan 8.280 nan 0.000 0.492 324 M N 0.109 119.766 119.600 0.095 0.000 2.117 324 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 324 M C 2.337 178.608 176.300 -0.049 0.000 1.065 324 M CA 1.705 57.010 55.300 0.009 0.000 1.114 324 M CB -1.376 31.267 32.600 0.072 0.000 1.361 324 M HN 0.328 nan 8.290 nan 0.000 0.408 325 R N 0.630 121.115 120.500 -0.026 0.000 2.096 325 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 325 R C 1.670 177.931 176.300 -0.065 0.000 1.127 325 R CA 1.102 57.181 56.100 -0.035 0.000 0.968 325 R CB -0.180 30.109 30.300 -0.018 0.000 0.861 325 R HN 0.347 nan 8.270 nan 0.000 0.440 326 L N -0.244 120.923 121.223 -0.093 0.000 2.627 326 L HA 0.183 4.523 4.340 -0.000 0.000 0.232 326 L C 0.967 177.747 176.870 -0.150 0.000 1.150 326 L CA 0.550 55.322 54.840 -0.113 0.000 0.917 326 L CB 0.578 42.578 42.059 -0.100 0.000 1.104 326 L HN 0.619 nan 8.230 nan 0.000 0.445 327 G N -1.243 107.459 108.800 -0.164 0.000 2.184 327 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.206 327 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.206 327 G C 0.786 175.539 174.900 -0.245 0.000 0.995 327 G CA -0.135 44.867 45.100 -0.163 0.000 0.651 327 G HN 0.656 nan 8.290 nan 0.000 0.511 328 G N -0.389 108.133 108.800 -0.465 0.000 2.602 328 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.306 328 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.306 328 G C 1.265 175.836 174.900 -0.549 0.000 1.301 328 G CA 1.825 46.458 45.100 -0.779 0.000 0.974 328 G HN 1.372 nan 8.290 nan 0.000 0.547 329 T N 0.811 115.300 114.554 -0.107 0.000 2.788 329 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 329 T C 2.244 176.959 174.700 0.025 0.000 1.044 329 T CA 2.077 64.239 62.100 0.104 0.000 1.139 329 T CB -0.214 68.781 68.868 0.211 0.000 0.867 329 T HN 0.688 nan 8.240 nan 0.000 0.454 330 K N 0.926 121.322 120.400 -0.008 0.000 2.026 330 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 330 K C 2.498 179.078 176.600 -0.035 0.000 1.048 330 K CA 1.640 57.922 56.287 -0.008 0.000 0.929 330 K CB -0.166 32.328 32.500 -0.009 0.000 0.713 330 K HN 0.198 nan 8.250 nan 0.000 0.439 331 Q N 0.783 120.537 119.800 -0.078 0.000 2.135 331 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 331 Q C 2.025 177.986 176.000 -0.065 0.000 0.981 331 Q CA 2.069 57.821 55.803 -0.085 0.000 0.856 331 Q CB -0.217 28.442 28.738 -0.131 0.000 0.902 331 Q HN 0.419 nan 8.270 nan 0.000 0.425 332 M N -0.847 118.717 119.600 -0.060 0.000 2.132 332 M HA 0.080 4.560 4.480 -0.000 0.000 0.263 332 M C 1.867 178.160 176.300 -0.012 0.000 1.065 332 M CA 2.204 57.497 55.300 -0.012 0.000 1.122 332 M CB -0.679 31.959 32.600 0.063 0.000 1.365 332 M HN 0.237 nan 8.290 nan 0.000 0.411 333 G N -0.475 108.326 108.800 0.002 0.000 2.443 333 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 333 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 333 G C 1.140 176.036 174.900 -0.007 0.000 1.131 333 G CA 1.039 46.139 45.100 0.001 0.000 0.775 333 G HN 0.471 nan 8.290 nan 0.000 0.547 334 D N 1.058 121.451 120.400 -0.012 0.000 2.144 334 D HA -0.019 4.621 4.640 -0.000 0.000 0.200 334 D C 2.794 179.087 176.300 -0.011 0.000 0.978 334 D CA 1.134 55.129 54.000 -0.009 0.000 0.833 334 D CB -0.302 40.489 40.800 -0.016 0.000 0.961 334 D HN 0.311 nan 8.370 nan 0.000 0.470 335 A N 0.509 123.314 122.820 -0.026 0.000 1.930 335 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 335 A C 2.226 179.782 177.584 -0.046 0.000 1.175 335 A CA 1.142 53.159 52.037 -0.034 0.000 0.627 335 A CB -0.470 18.505 19.000 -0.042 0.000 0.815 335 A HN 0.135 nan 8.150 nan 0.000 0.443 336 M N -0.299 119.266 119.600 -0.058 0.000 2.175 336 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 336 M C 2.320 178.608 176.300 -0.020 0.000 1.063 336 M CA 1.637 56.882 55.300 -0.091 0.000 1.119 336 M CB -0.238 32.272 32.600 -0.150 0.000 1.377 336 M HN 0.353 nan 8.290 nan 0.000 0.415 337 S N 0.168 115.885 115.700 0.027 0.000 2.368 337 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 337 S C 1.863 176.568 174.600 0.175 0.000 1.029 337 S CA 1.033 59.291 58.200 0.096 0.000 0.988 337 S CB -0.320 62.913 63.200 0.055 0.000 0.838 337 S HN 0.430 nan 8.310 nan 0.000 0.462 338 R N 0.903 121.460 120.500 0.095 0.000 2.152 338 R HA 0.125 4.465 4.340 -0.000 0.000 0.232 338 R C 0.897 177.288 176.300 0.152 0.000 1.117 338 R CA 0.638 56.806 56.100 0.112 0.000 0.981 338 R CB -0.263 30.062 30.300 0.043 0.000 0.870 338 R HN 0.441 nan 8.270 nan 0.000 0.451 339 G N 0.395 109.181 108.800 -0.024 0.000 3.055 339 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.685 339 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.685 339 G C -0.820 173.935 174.900 -0.243 0.000 1.212 339 G CA -0.909 43.948 45.100 -0.405 0.000 0.822 339 G HN -0.017 nan 8.290 nan 0.000 0.610 340 M N 0.858 120.291 119.600 -0.278 0.000 2.631 340 M HA 0.623 5.103 4.480 -0.000 0.000 0.288 340 M C 0.125 176.310 176.300 -0.192 0.000 1.260 340 M CA -1.146 54.037 55.300 -0.196 0.000 0.842 340 M CB 2.684 35.172 32.600 -0.186 0.000 1.743 340 M HN 0.425 nan 8.290 nan 0.000 0.461 341 V N 2.076 121.865 119.914 -0.208 0.000 2.481 341 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 341 V C -0.578 175.371 176.094 -0.241 0.000 1.042 341 V CA -0.819 61.334 62.300 -0.245 0.000 0.928 341 V CB 1.459 33.015 31.823 -0.445 0.000 0.986 341 V HN 0.596 nan 8.190 nan 0.000 0.462 342 L N 5.041 126.156 121.223 -0.180 0.000 2.315 342 L HA 0.670 5.010 4.340 -0.000 0.000 0.283 342 L C 0.319 177.085 176.870 -0.174 0.000 1.089 342 L CA 0.348 55.082 54.840 -0.177 0.000 0.833 342 L CB 0.295 42.311 42.059 -0.072 0.000 1.170 342 L HN 0.806 nan 8.230 nan 0.000 0.442 343 A N 6.586 129.201 122.820 -0.341 0.000 2.350 343 A HA 0.852 5.172 4.320 -0.000 0.000 0.324 343 A C -0.709 176.671 177.584 -0.340 0.000 1.118 343 A CA -0.640 51.191 52.037 -0.343 0.000 0.783 343 A CB 1.024 19.658 19.000 -0.610 0.000 1.236 343 A HN 0.740 nan 8.150 nan 0.000 0.457 344 M N 2.083 121.582 119.600 -0.169 0.000 2.327 344 M HA 0.513 4.993 4.480 -0.000 0.000 0.298 344 M C -0.264 176.101 176.300 0.108 0.000 1.065 344 M CA -0.157 55.105 55.300 -0.063 0.000 0.916 344 M CB 2.523 35.037 32.600 -0.144 0.000 1.630 344 M HN 0.955 nan 8.290 nan 0.000 0.442 345 S N 1.824 117.706 115.700 0.303 0.000 2.625 345 S HA 0.921 5.391 4.470 -0.000 0.000 0.271 345 S C -1.266 173.580 174.600 0.409 0.000 1.161 345 S CA -0.854 57.526 58.200 0.299 0.000 0.820 345 S CB 1.909 65.264 63.200 0.259 0.000 1.137 345 S HN 0.547 nan 8.310 nan 0.000 0.470 346 V N 0.608 120.710 119.914 0.313 0.000 2.577 346 V HA 0.914 5.033 4.120 -0.000 0.000 0.303 346 V C -0.712 175.562 176.094 0.301 0.000 1.042 346 V CA -0.539 61.921 62.300 0.267 0.000 0.872 346 V CB 0.829 32.709 31.823 0.094 0.000 0.998 346 V HN 1.204 nan 8.190 nan 0.000 0.423 347 W N 3.430 124.711 121.300 -0.032 0.000 2.937 347 W HA 0.813 5.473 4.660 -0.000 0.000 0.360 347 W C -2.424 174.118 176.519 0.039 0.000 1.215 347 W CA -1.165 56.119 57.345 -0.102 0.000 1.183 347 W CB 1.191 30.623 29.460 -0.046 0.000 1.458 347 W HN 0.821 nan 8.180 nan 0.000 0.574 348 W N 0.232 121.626 121.300 0.157 0.000 3.040 348 W HA 0.742 5.402 4.660 -0.000 0.000 0.344 348 W C -1.534 175.061 176.519 0.127 0.000 1.201 348 W CA -2.736 54.576 57.345 -0.056 0.000 1.119 348 W CB 0.731 30.162 29.460 -0.049 0.000 1.478 348 W HN 0.518 nan 8.180 nan 0.000 0.586 349 S N 0.332 116.269 115.700 0.395 0.000 2.789 349 S HA 0.223 4.693 4.470 -0.000 0.000 0.286 349 S C 0.220 174.995 174.600 0.293 0.000 1.153 349 S CA -0.302 58.126 58.200 0.380 0.000 1.084 349 S CB 1.071 64.482 63.200 0.352 0.000 1.036 349 S HN 0.519 nan 8.310 nan 0.000 0.484 350 E N 3.573 123.917 120.200 0.240 0.000 2.265 350 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 350 E C 1.755 178.498 176.600 0.239 0.000 0.996 350 E CA 1.727 58.241 56.400 0.189 0.000 0.832 350 E CB -0.225 29.554 29.700 0.132 0.000 0.756 350 E HN 0.816 nan 8.360 nan 0.000 0.491 351 G N -0.242 108.666 108.800 0.179 0.000 2.595 351 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.213 351 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.213 351 G C 0.814 175.689 174.900 -0.041 0.000 1.141 351 G CA 0.786 45.930 45.100 0.075 0.000 0.806 351 G HN 0.392 nan 8.290 nan 0.000 0.530 352 D N -2.253 118.149 120.400 0.005 0.000 2.497 352 D HA 0.043 4.683 4.640 -0.000 0.000 0.256 352 D C 0.683 176.952 176.300 -0.053 0.000 1.273 352 D CA -0.656 53.280 54.000 -0.107 0.000 0.812 352 D CB -0.332 40.519 40.800 0.085 0.000 1.190 352 D HN 0.057 nan 8.370 nan 0.000 0.524 353 F N 0.177 120.115 119.950 -0.019 0.000 3.034 353 F HA -0.248 4.279 4.527 0.000 0.000 0.286 353 F C 0.913 176.598 175.800 -0.191 0.000 0.804 353 F CA 0.557 58.496 58.000 -0.102 0.000 1.161 353 F CB -2.458 36.478 39.000 -0.107 0.000 1.317 353 F HN 0.158 nan 8.300 nan 0.000 0.453 354 M N -1.796 117.759 119.600 -0.075 0.000 2.653 354 M HA -0.255 4.225 4.480 -0.000 0.000 0.203 354 M C 1.289 177.255 176.300 -0.556 0.000 0.502 354 M CA 0.944 55.938 55.300 -0.509 0.000 0.601 354 M CB -1.300 30.937 32.600 -0.606 0.000 2.228 354 M HN 0.442 nan 8.290 nan 0.000 0.711 355 A N 0.282 122.970 122.820 -0.221 0.000 1.940 355 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 355 A C 1.629 179.132 177.584 -0.134 0.000 1.176 355 A CA 1.912 53.874 52.037 -0.125 0.000 0.631 355 A CB -0.966 18.027 19.000 -0.011 0.000 0.814 355 A HN 1.048 nan 8.150 nan 0.000 0.446 356 W N -0.992 120.285 121.300 -0.039 0.000 2.421 356 W HA -0.014 4.646 4.660 0.000 0.000 0.270 356 W C 1.303 177.752 176.519 -0.117 0.000 1.233 356 W CA 1.031 58.337 57.345 -0.065 0.000 1.226 356 W CB -0.706 28.716 29.460 -0.062 0.000 1.121 356 W HN 0.320 nan 8.180 nan 0.000 0.579 357 L N 2.441 123.174 121.223 -0.817 0.000 2.221 357 L HA 0.057 4.397 4.340 -0.000 0.000 0.202 357 L C 1.044 177.719 176.870 -0.325 0.000 1.074 357 L CA 2.333 56.726 54.840 -0.746 0.000 0.795 357 L CB -0.505 40.791 42.059 -1.271 0.000 0.960 357 L HN -0.040 nan 8.230 nan 0.000 0.458 358 D N -2.290 117.934 120.400 -0.294 0.000 2.620 358 D HA 0.160 4.800 4.640 -0.000 0.000 0.260 358 D C 0.015 176.261 176.300 -0.090 0.000 1.367 358 D CA -0.201 53.707 54.000 -0.153 0.000 0.805 358 D CB 0.009 40.709 40.800 -0.167 0.000 1.096 358 D HN 0.331 nan 8.370 nan 0.000 0.488 359 Q N -0.171 119.588 119.800 -0.069 0.000 2.433 359 Q HA 0.563 4.903 4.340 -0.000 0.000 0.279 359 Q C 0.750 176.746 176.000 -0.007 0.000 1.105 359 Q CA -0.766 55.019 55.803 -0.030 0.000 0.815 359 Q CB 2.400 31.125 28.738 -0.021 0.000 1.403 359 Q HN 0.141 nan 8.270 nan 0.000 0.435 360 G N 0.124 108.925 108.800 0.002 0.000 2.629 360 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.313 360 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.313 360 G C 0.830 175.737 174.900 0.011 0.000 1.217 360 G CA 0.782 45.887 45.100 0.008 0.000 0.994 360 G HN 0.979 nan 8.290 nan 0.000 0.549 361 V N -1.442 118.481 119.914 0.014 0.000 3.141 361 V HA 0.446 4.566 4.120 -0.000 0.000 0.265 361 V C 2.744 178.851 176.094 0.021 0.000 1.126 361 V CA 2.318 64.626 62.300 0.014 0.000 1.141 361 V CB -0.758 31.069 31.823 0.007 0.000 0.743 361 V HN 1.949 nan 8.190 nan 0.000 0.492 362 A N -0.146 122.689 122.820 0.025 0.000 2.178 362 A HA 0.665 4.985 4.320 -0.000 0.000 0.211 362 A C 1.260 178.857 177.584 0.021 0.000 1.157 362 A CA 0.970 53.026 52.037 0.032 0.000 0.780 362 A CB -0.272 18.749 19.000 0.035 0.000 0.828 362 A HN 1.161 nan 8.150 nan 0.000 0.476 363 G N -1.554 107.253 108.800 0.011 0.000 2.321 363 G HA2 0.393 4.353 3.960 -0.000 0.000 0.296 363 G HA3 0.393 4.353 3.960 -0.000 0.000 0.296 363 G C -2.965 171.938 174.900 0.004 0.000 1.287 363 G CA 0.200 45.307 45.100 0.011 0.000 0.846 363 G HN -0.170 nan 8.290 nan 0.000 0.508 364 P HA 0.266 nan 4.420 nan 0.000 0.262 364 P C 0.339 177.631 177.300 -0.014 0.000 1.304 364 P CA -0.054 63.047 63.100 0.001 0.000 0.859 364 P CB 0.022 31.729 31.700 0.011 0.000 1.310 365 c N 1.931 120.514 118.600 -0.028 0.000 2.536 365 c HA 0.267 4.837 4.570 -0.000 0.000 0.396 365 c C 1.220 175.299 174.090 -0.017 0.000 1.279 365 c CA -0.167 56.142 56.329 -0.033 0.000 2.148 365 c CB 0.057 42.535 42.510 -0.054 0.000 2.584 365 c HN 0.363 nan 8.230 nan 0.000 0.579 366 D N 1.741 122.132 120.400 -0.015 0.000 2.398 366 D HA 0.374 5.014 4.640 -0.000 0.000 0.264 366 D C 0.774 177.088 176.300 0.023 0.000 1.263 366 D CA -0.247 53.753 54.000 0.000 0.000 1.037 366 D CB 0.415 41.213 40.800 -0.003 0.000 1.101 366 D HN 0.493 nan 8.370 nan 0.000 0.551 367 A N -1.570 121.276 122.820 0.043 0.000 2.238 367 A HA 0.171 4.491 4.320 -0.000 0.000 0.208 367 A C 1.432 179.129 177.584 0.189 0.000 1.177 367 A CA 1.283 53.377 52.037 0.095 0.000 0.804 367 A CB -0.797 18.239 19.000 0.060 0.000 0.823 367 A HN 0.681 nan 8.150 nan 0.000 0.482 368 T N -3.826 110.783 114.554 0.091 0.000 3.029 368 T HA 0.047 4.397 4.350 -0.000 0.000 0.256 368 T C 1.268 175.873 174.700 -0.158 0.000 0.914 368 T CA 0.563 62.684 62.100 0.035 0.000 0.880 368 T CB -0.424 68.457 68.868 0.020 0.000 1.246 368 T HN 0.553 nan 8.240 nan 0.000 0.523 369 E N 1.893 122.025 120.200 -0.115 0.000 2.265 369 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 369 E C 2.087 178.541 176.600 -0.244 0.000 0.996 369 E CA 1.139 57.444 56.400 -0.159 0.000 0.832 369 E CB -0.747 28.893 29.700 -0.100 0.000 0.756 369 E HN 0.556 nan 8.360 nan 0.000 0.491 370 G N 1.346 109.980 108.800 -0.277 0.000 2.920 370 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.208 370 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.208 370 G C 0.201 174.696 174.900 -0.676 0.000 1.159 370 G CA -0.148 44.756 45.100 -0.326 0.000 0.784 370 G HN 0.179 nan 8.290 nan 0.000 0.535 371 D N 0.686 120.446 120.400 -1.067 0.000 2.424 371 D HA 0.085 4.725 4.640 -0.000 0.000 0.244 371 D C -1.256 174.549 176.300 -0.826 0.000 1.134 371 D CA -1.675 51.474 54.000 -1.418 0.000 0.881 371 D CB 1.929 42.062 40.800 -1.112 0.000 1.191 371 D HN -0.050 nan 8.370 nan 0.000 0.445 372 P HA -0.164 nan 4.420 nan 0.000 0.217 372 P C 1.005 177.818 177.300 -0.811 0.000 1.151 372 P CA 1.637 63.985 63.100 -1.253 0.000 0.849 372 P CB 0.268 30.910 31.700 -1.763 0.000 0.787 373 K N -1.108 118.971 120.400 -0.535 0.000 2.097 373 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 373 K C 1.722 178.169 176.600 -0.255 0.000 1.049 373 K CA 1.309 57.408 56.287 -0.313 0.000 0.933 373 K CB -0.320 32.038 32.500 -0.236 0.000 0.717 373 K HN 0.142 nan 8.250 nan 0.000 0.442 374 N N 0.653 119.172 118.700 -0.302 0.000 2.368 374 N HA 0.008 4.748 4.740 -0.000 0.000 0.176 374 N C 1.815 177.210 175.510 -0.193 0.000 1.021 374 N CA 0.720 53.638 53.050 -0.219 0.000 0.888 374 N CB -0.013 38.337 38.487 -0.229 0.000 0.995 374 N HN 0.123 nan 8.380 nan 0.000 0.437 375 I N 1.368 121.784 120.570 -0.258 0.000 2.151 375 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 375 I C 2.209 178.291 176.117 -0.059 0.000 1.080 375 I CA 1.258 62.467 61.300 -0.151 0.000 1.339 375 I CB -0.503 37.417 38.000 -0.134 0.000 1.039 375 I HN -0.002 nan 8.210 nan 0.000 0.409 376 V N -1.468 118.408 119.914 -0.063 0.000 2.867 376 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 376 V C 2.155 178.241 176.094 -0.013 0.000 1.099 376 V CA 1.399 63.708 62.300 0.015 0.000 1.122 376 V CB -0.915 30.939 31.823 0.053 0.000 0.708 376 V HN 0.390 nan 8.190 nan 0.000 0.490 377 K N 0.646 121.017 120.400 -0.048 0.000 2.031 377 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 377 K C 2.224 178.804 176.600 -0.033 0.000 1.049 377 K CA 1.432 57.694 56.287 -0.041 0.000 0.939 377 K CB -0.425 32.040 32.500 -0.059 0.000 0.717 377 K HN 0.477 nan 8.250 nan 0.000 0.438 378 V N 0.863 120.751 119.914 -0.042 0.000 2.307 378 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 378 V C 0.875 176.960 176.094 -0.014 0.000 1.045 378 V CA 1.319 63.600 62.300 -0.032 0.000 1.024 378 V CB -0.330 31.468 31.823 -0.042 0.000 0.651 378 V HN 0.377 nan 8.190 nan 0.000 0.449 379 Q N -0.467 119.333 119.800 -0.000 0.000 2.295 379 Q HA 0.312 4.652 4.340 -0.000 0.000 0.259 379 Q C -2.351 173.670 176.000 0.036 0.000 0.966 379 Q CA -1.731 54.081 55.803 0.015 0.000 0.763 379 Q CB 2.225 30.972 28.738 0.016 0.000 1.283 379 Q HN 0.079 nan 8.270 nan 0.000 0.445 380 P HA -0.103 nan 4.420 nan 0.000 0.216 380 P C -0.413 176.917 177.300 0.051 0.000 1.150 380 P CA 1.103 64.226 63.100 0.039 0.000 0.837 380 P CB 0.347 32.062 31.700 0.023 0.000 0.786 381 N N -0.299 118.422 118.700 0.036 0.000 2.841 381 N HA 0.228 4.968 4.740 -0.000 0.000 0.257 381 N C -2.746 172.777 175.510 0.021 0.000 1.396 381 N CA -1.364 51.702 53.050 0.026 0.000 0.823 381 N CB 1.171 39.666 38.487 0.012 0.000 1.162 381 N HN 0.073 nan 8.380 nan 0.000 0.503 382 P HA -0.011 nan 4.420 nan 0.000 0.265 382 P C -0.326 176.972 177.300 -0.003 0.000 1.193 382 P CA 0.575 63.691 63.100 0.028 0.000 0.765 382 P CB 0.637 32.377 31.700 0.067 0.000 0.823 383 E N 1.046 121.244 120.200 -0.003 0.000 2.437 383 E HA 0.694 5.044 4.350 -0.000 0.000 0.280 383 E C -1.990 174.590 176.600 -0.032 0.000 1.044 383 E CA -1.180 55.209 56.400 -0.018 0.000 0.826 383 E CB 1.758 31.447 29.700 -0.018 0.000 1.358 383 E HN 0.191 nan 8.360 nan 0.000 0.459 384 V N 0.552 120.423 119.914 -0.072 0.000 2.932 384 V HA 0.592 4.712 4.120 -0.000 0.000 0.307 384 V C -1.659 174.280 176.094 -0.257 0.000 1.147 384 V CA -0.111 62.081 62.300 -0.180 0.000 0.951 384 V CB 2.484 34.163 31.823 -0.241 0.000 1.031 384 V HN 0.871 nan 8.190 nan 0.000 0.426 385 T N 7.111 121.484 114.554 -0.301 0.000 2.809 385 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 385 T C -1.048 173.471 174.700 -0.302 0.000 0.992 385 T CA 0.057 62.028 62.100 -0.215 0.000 0.957 385 T CB 0.667 69.482 68.868 -0.089 0.000 0.942 385 T HN 0.408 nan 8.240 nan 0.000 0.439 386 F N 2.663 122.633 119.950 0.033 0.000 2.436 386 F HA 0.675 5.202 4.527 -0.000 0.000 0.340 386 F C 0.984 176.804 175.800 0.034 0.000 1.113 386 F CA -0.531 57.487 58.000 0.030 0.000 1.022 386 F CB 1.645 40.619 39.000 -0.044 0.000 1.128 386 F HN 0.612 nan 8.300 nan 0.000 0.466 387 S N 1.020 116.864 115.700 0.239 0.000 2.705 387 S HA 0.462 4.932 4.470 -0.000 0.000 0.280 387 S C -0.482 174.204 174.600 0.143 0.000 1.174 387 S CA -1.107 57.181 58.200 0.147 0.000 0.823 387 S CB 1.323 64.572 63.200 0.081 0.000 1.162 387 S HN 0.620 nan 8.310 nan 0.000 0.487 388 N N 0.148 118.924 118.700 0.126 0.000 2.705 388 N HA -0.149 4.591 4.740 -0.000 0.000 0.255 388 N C -0.858 174.715 175.510 0.105 0.000 1.008 388 N CA 0.551 53.678 53.050 0.129 0.000 0.742 388 N CB -1.637 36.858 38.487 0.015 0.000 0.906 388 N HN 0.677 nan 8.380 nan 0.000 0.541 389 I N 0.881 121.518 120.570 0.111 0.000 2.452 389 I HA 0.073 4.243 4.170 -0.000 0.000 0.287 389 I C 0.931 177.034 176.117 -0.024 0.000 1.079 389 I CA 0.206 61.481 61.300 -0.043 0.000 1.387 389 I CB 0.511 38.470 38.000 -0.069 0.000 1.404 389 I HN 0.092 nan 8.210 nan 0.000 0.522 390 R N 6.403 126.788 120.500 -0.192 0.000 2.476 390 R HA 0.656 4.996 4.340 -0.000 0.000 0.305 390 R C -1.269 174.896 176.300 -0.225 0.000 0.965 390 R CA -0.535 55.504 56.100 -0.103 0.000 0.867 390 R CB 1.845 32.084 30.300 -0.103 0.000 1.176 390 R HN 0.504 nan 8.270 nan 0.000 0.447 391 I N 1.780 122.291 120.570 -0.098 0.000 2.530 391 I HA 0.809 4.979 4.170 -0.000 0.000 0.297 391 I C 0.569 176.714 176.117 0.046 0.000 1.011 391 I CA -0.327 60.963 61.300 -0.017 0.000 1.107 391 I CB 2.340 40.379 38.000 0.066 0.000 1.285 391 I HN 0.764 nan 8.210 nan 0.000 0.436 392 G N 3.627 112.474 108.800 0.077 0.000 2.323 392 G HA2 0.206 4.166 3.960 -0.000 0.000 0.291 392 G HA3 0.206 4.166 3.960 -0.000 0.000 0.291 392 G C -1.621 173.318 174.900 0.064 0.000 1.278 392 G CA -0.906 44.232 45.100 0.064 0.000 0.860 392 G HN 0.622 nan 8.290 nan 0.000 0.504 393 E N -0.029 120.197 120.200 0.043 0.000 2.415 393 E HA 0.242 4.592 4.350 -0.000 0.000 0.262 393 E C -0.016 176.599 176.600 0.025 0.000 1.038 393 E CA -0.217 56.205 56.400 0.035 0.000 0.921 393 E CB 1.275 30.987 29.700 0.020 0.000 0.950 393 E HN 0.419 nan 8.360 nan 0.000 0.438 394 I N 1.993 122.575 120.570 0.018 0.000 2.742 394 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 394 I C 1.378 177.489 176.117 -0.010 0.000 1.186 394 I CA 1.625 62.923 61.300 -0.003 0.000 1.417 394 I CB -0.090 37.893 38.000 -0.028 0.000 1.377 394 I HN 0.978 nan 8.210 nan 0.000 0.556 395 G N 4.106 112.904 108.800 -0.003 0.000 2.176 395 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 395 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 395 G C 0.666 175.565 174.900 -0.002 0.000 0.986 395 G CA 0.359 45.457 45.100 -0.003 0.000 0.643 395 G HN 0.736 nan 8.290 nan 0.000 0.522 396 S N -0.903 114.796 115.700 -0.001 0.000 2.578 396 S HA 0.241 4.711 4.470 -0.000 0.000 0.228 396 S C 1.850 176.440 174.600 -0.017 0.000 1.022 396 S CA 1.370 59.566 58.200 -0.006 0.000 0.967 396 S CB 0.269 63.469 63.200 -0.000 0.000 0.914 396 S HN 1.186 nan 8.310 nan 0.000 0.515 397 T N 0.020 114.562 114.554 -0.020 0.000 3.057 397 T HA 0.296 4.646 4.350 -0.000 0.000 0.254 397 T C 0.901 175.561 174.700 -0.066 0.000 1.094 397 T CA 0.569 62.639 62.100 -0.049 0.000 1.088 397 T CB -0.189 68.642 68.868 -0.060 0.000 0.934 397 T HN 0.571 nan 8.240 nan 0.000 0.497 398 S N 0.000 115.679 115.700 -0.034 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 398 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517