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_A 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 0.000 174.587 174.700 -0.188 0.000 1.109 2 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 2 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 3 P HA 0.247 nan 4.420 nan 0.000 0.269 3 P C -0.285 176.883 177.300 -0.220 0.000 1.209 3 P CA -0.196 62.652 63.100 -0.421 0.000 0.776 3 P CB 0.478 31.725 31.700 -0.754 0.000 0.876 4 D N 1.803 122.094 120.400 -0.182 0.000 2.469 4 D HA 0.134 4.774 4.640 -0.000 0.000 0.278 4 D C 0.245 176.521 176.300 -0.039 0.000 1.231 4 D CA -0.220 53.731 54.000 -0.082 0.000 1.075 4 D CB 0.249 41.016 40.800 -0.055 0.000 1.121 4 D HN 0.145 nan 8.370 nan 0.000 0.571 5 K N -0.795 119.602 120.400 -0.005 0.000 2.372 5 K HA 0.473 4.793 4.320 -0.000 0.000 0.200 5 K C 0.270 176.900 176.600 0.050 0.000 1.022 5 K CA -0.229 56.073 56.287 0.025 0.000 1.125 5 K CB 0.477 32.985 32.500 0.013 0.000 0.855 5 K HN 0.452 nan 8.250 nan 0.000 0.524 6 A N 2.735 125.586 122.820 0.051 0.000 2.498 6 A HA 0.081 4.401 4.320 -0.000 0.000 0.239 6 A C 0.093 177.744 177.584 0.111 0.000 1.068 6 A CA -0.378 51.698 52.037 0.066 0.000 0.766 6 A CB 0.048 19.080 19.000 0.055 0.000 1.003 6 A HN 0.398 nan 8.150 nan 0.000 0.497 7 K N 1.523 121.978 120.400 0.092 0.000 2.401 7 K HA 0.240 4.560 4.320 -0.000 0.000 0.278 7 K C -0.419 176.251 176.600 0.117 0.000 1.018 7 K CA -0.107 56.242 56.287 0.103 0.000 0.981 7 K CB 0.654 33.191 32.500 0.063 0.000 0.933 7 K HN 0.569 nan 8.250 nan 0.000 0.477 8 E N 2.950 123.218 120.200 0.114 0.000 2.109 8 E HA 0.039 4.389 4.350 -0.000 0.000 0.278 8 E C -1.129 175.358 176.600 -0.187 0.000 0.954 8 E CA -0.236 56.157 56.400 -0.011 0.000 0.779 8 E CB 1.077 30.683 29.700 -0.157 0.000 1.093 8 E HN 0.511 nan 8.360 nan 0.000 0.401 9 Q N 3.811 123.536 119.800 -0.124 0.000 2.560 9 Q HA 0.212 4.552 4.340 -0.000 0.000 0.238 9 Q C -1.028 174.780 176.000 -0.321 0.000 1.079 9 Q CA -0.575 55.132 55.803 -0.159 0.000 0.866 9 Q CB 0.611 29.323 28.738 -0.043 0.000 1.153 9 Q HN 0.636 nan 8.270 nan 0.000 0.530 10 H N 1.582 120.476 119.070 -0.293 0.000 2.886 10 H HA 0.099 4.655 4.556 -0.000 0.000 0.329 10 H C -2.124 173.046 175.328 -0.263 0.000 1.044 10 H CA -1.498 54.285 56.048 -0.443 0.000 1.456 10 H CB -0.099 29.513 29.762 -0.251 0.000 1.464 10 H HN 0.314 nan 8.280 nan 0.000 0.573 11 P HA -0.015 nan 4.420 nan 0.000 0.265 11 P C -0.222 177.080 177.300 0.005 0.000 1.193 11 P CA -0.123 62.895 63.100 -0.136 0.000 0.765 11 P CB 0.600 32.188 31.700 -0.188 0.000 0.823 12 K N 2.901 123.285 120.400 -0.027 0.000 2.154 12 K HA 0.516 4.836 4.320 -0.000 0.000 0.264 12 K C -1.148 175.314 176.600 -0.229 0.000 1.008 12 K CA -0.557 55.579 56.287 -0.251 0.000 0.937 12 K CB 0.302 32.678 32.500 -0.208 0.000 1.002 12 K HN 0.298 nan 8.250 nan 0.000 0.469 13 L N 2.935 123.971 121.223 -0.312 0.000 2.528 13 L HA 0.281 4.621 4.340 -0.000 0.000 0.267 13 L C -1.444 175.287 176.870 -0.231 0.000 0.961 13 L CA -0.082 54.641 54.840 -0.194 0.000 0.866 13 L CB 1.897 43.881 42.059 -0.124 0.000 1.248 13 L HN 0.756 nan 8.230 nan 0.000 0.404 14 E N 2.694 122.771 120.200 -0.205 0.000 2.344 14 E HA 0.494 4.844 4.350 -0.000 0.000 0.270 14 E C -0.290 176.104 176.600 -0.342 0.000 1.021 14 E CA 0.001 56.230 56.400 -0.285 0.000 0.887 14 E CB 0.815 30.364 29.700 -0.251 0.000 0.997 14 E HN 0.670 nan 8.360 nan 0.000 0.429 15 T N -0.145 114.129 114.554 -0.467 0.000 2.865 15 T HA 0.579 4.929 4.350 -0.000 0.000 0.294 15 T C -1.135 173.172 174.700 -0.656 0.000 1.119 15 T CA -0.831 61.032 62.100 -0.395 0.000 1.007 15 T CB 0.737 69.507 68.868 -0.163 0.000 1.225 15 T HN 0.325 nan 8.240 nan 0.000 0.515 16 Y N -0.649 119.609 120.300 -0.070 0.000 2.545 16 Y HA 0.786 5.336 4.550 -0.000 0.000 0.348 16 Y C 0.063 175.931 175.900 -0.052 0.000 1.002 16 Y CA -1.378 56.688 58.100 -0.057 0.000 1.039 16 Y CB 1.750 40.175 38.460 -0.058 0.000 1.271 16 Y HN 0.402 nan 8.280 nan 0.000 0.467 17 R N 1.278 121.840 120.500 0.103 0.000 2.494 17 R HA 0.724 5.064 4.340 -0.000 0.000 0.305 17 R C -1.571 174.769 176.300 0.068 0.000 0.959 17 R CA -0.855 55.283 56.100 0.063 0.000 0.864 17 R CB 1.072 31.396 30.300 0.040 0.000 1.159 17 R HN 0.782 nan 8.270 nan 0.000 0.446 18 c N 0.871 119.500 118.600 0.049 0.000 2.712 18 c HA 0.808 5.378 4.570 -0.000 0.000 0.308 18 c C 0.151 174.255 174.090 0.023 0.000 1.201 18 c CA -0.743 55.605 56.329 0.033 0.000 1.554 18 c CB 2.138 44.656 42.510 0.013 0.000 2.117 18 c HN 0.914 nan 8.230 nan 0.000 0.480 19 T N -1.354 113.209 114.554 0.016 0.000 2.906 19 T HA 0.446 4.796 4.350 -0.000 0.000 0.295 19 T C 0.427 175.129 174.700 0.003 0.000 1.075 19 T CA -0.794 61.312 62.100 0.012 0.000 1.005 19 T CB 1.494 70.369 68.868 0.012 0.000 1.136 19 T HN 0.652 nan 8.240 nan 0.000 0.498 20 K N 0.706 121.106 120.400 0.001 0.000 2.057 20 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 20 K C 2.463 179.061 176.600 -0.004 0.000 1.049 20 K CA 1.376 57.660 56.287 -0.005 0.000 0.931 20 K CB -0.468 32.028 32.500 -0.007 0.000 0.714 20 K HN 0.690 nan 8.250 nan 0.000 0.440 21 A N 1.378 124.198 122.820 -0.001 0.000 1.897 21 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 21 A C 2.086 179.671 177.584 0.000 0.000 1.181 21 A CA 1.861 53.897 52.037 -0.001 0.000 0.620 21 A CB -0.256 18.744 19.000 0.000 0.000 0.821 21 A HN 0.364 nan 8.150 nan 0.000 0.443 22 S N -2.282 113.420 115.700 0.003 0.000 2.539 22 S HA 0.475 4.945 4.470 -0.000 0.000 0.221 22 S C 1.088 175.692 174.600 0.006 0.000 0.987 22 S CA 0.927 59.130 58.200 0.005 0.000 0.929 22 S CB -0.384 62.822 63.200 0.009 0.000 0.832 22 S HN 2.017 nan 8.310 nan 0.000 0.492 23 G N 0.609 109.410 108.800 0.002 0.000 2.632 23 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.224 23 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.224 23 G C -0.422 174.484 174.900 0.009 0.000 1.341 23 G CA -0.511 44.587 45.100 -0.003 0.000 0.880 23 G HN 0.790 nan 8.290 nan 0.000 0.566 24 c N 1.501 120.106 118.600 0.007 0.000 2.273 24 c HA 0.706 5.276 4.570 -0.000 0.000 0.328 24 c C 0.212 174.375 174.090 0.122 0.000 1.275 24 c CA -0.976 55.383 56.329 0.050 0.000 1.704 24 c CB 0.828 43.317 42.510 -0.034 0.000 2.326 24 c HN 0.570 nan 8.230 nan 0.000 0.517 25 K N 2.695 123.178 120.400 0.139 0.000 2.206 25 K HA 0.341 4.661 4.320 -0.000 0.000 0.264 25 K C -0.173 176.500 176.600 0.121 0.000 0.967 25 K CA -0.417 55.940 56.287 0.116 0.000 0.844 25 K CB 1.463 33.994 32.500 0.052 0.000 1.099 25 K HN 0.650 nan 8.250 nan 0.000 0.441 26 K N 2.360 122.806 120.400 0.076 0.000 2.295 26 K HA 0.083 4.403 4.320 -0.000 0.000 0.270 26 K C -0.481 176.001 176.600 -0.197 0.000 1.011 26 K CA 0.125 56.289 56.287 -0.204 0.000 0.953 26 K CB 0.653 33.077 32.500 -0.128 0.000 0.956 26 K HN 0.446 nan 8.250 nan 0.000 0.477 27 Q N 1.448 121.072 119.800 -0.294 0.000 2.416 27 Q HA 0.242 4.582 4.340 -0.000 0.000 0.281 27 Q C -1.279 174.587 176.000 -0.224 0.000 1.067 27 Q CA -0.943 54.746 55.803 -0.191 0.000 0.809 27 Q CB 2.520 31.171 28.738 -0.145 0.000 1.418 27 Q HN 0.554 nan 8.270 nan 0.000 0.411 28 T N 2.149 116.600 114.554 -0.171 0.000 2.767 28 T HA 0.436 4.786 4.350 -0.000 0.000 0.288 28 T C -0.553 174.000 174.700 -0.244 0.000 0.963 28 T CA -0.304 61.656 62.100 -0.233 0.000 1.019 28 T CB 0.350 69.110 68.868 -0.180 0.000 0.923 28 T HN 0.442 nan 8.240 nan 0.000 0.468 29 N N 0.844 119.330 118.700 -0.356 0.000 2.577 29 N HA 0.671 5.411 4.740 -0.000 0.000 0.285 29 N C -1.643 173.513 175.510 -0.590 0.000 1.309 29 N CA -0.728 52.151 53.050 -0.285 0.000 0.798 29 N CB 1.582 39.978 38.487 -0.151 0.000 1.463 29 N HN 0.478 nan 8.380 nan 0.000 0.518 30 Y N -0.003 120.245 120.300 -0.087 0.000 2.570 30 Y HA 0.550 5.100 4.550 -0.000 0.000 0.345 30 Y C -0.557 175.282 175.900 -0.101 0.000 1.014 30 Y CA -0.830 57.198 58.100 -0.120 0.000 1.063 30 Y CB 1.341 39.675 38.460 -0.210 0.000 1.272 30 Y HN 0.153 nan 8.280 nan 0.000 0.477 31 I N 2.486 123.091 120.570 0.057 0.000 2.441 31 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 31 I C -0.938 175.258 176.117 0.130 0.000 0.994 31 I CA -0.808 60.524 61.300 0.054 0.000 1.144 31 I CB 1.615 39.624 38.000 0.016 0.000 1.314 31 I HN 0.334 nan 8.210 nan 0.000 0.445 32 V N 6.041 126.083 119.914 0.214 0.000 2.656 32 V HA 0.775 4.895 4.120 -0.000 0.000 0.307 32 V C 0.102 176.387 176.094 0.318 0.000 1.051 32 V CA -0.466 62.089 62.300 0.424 0.000 0.893 32 V CB 1.898 33.956 31.823 0.391 0.000 0.999 32 V HN 0.893 nan 8.190 nan 0.000 0.426 33 A N 4.238 127.284 122.820 0.377 0.000 2.332 33 A HA 0.464 4.784 4.320 -0.000 0.000 0.258 33 A C 0.122 177.782 177.584 0.127 0.000 1.087 33 A CA -0.092 51.965 52.037 0.034 0.000 0.802 33 A CB 0.238 19.033 19.000 -0.342 0.000 1.042 33 A HN 1.045 nan 8.150 nan 0.000 0.489 34 D N 0.506 120.880 120.400 -0.042 0.000 2.390 34 D HA 0.294 4.934 4.640 -0.000 0.000 0.236 34 D C 1.352 177.860 176.300 0.347 0.000 1.189 34 D CA 0.914 55.036 54.000 0.204 0.000 0.887 34 D CB 0.707 41.544 40.800 0.061 0.000 1.198 34 D HN 0.582 nan 8.370 nan 0.000 0.444 35 A N 2.628 125.662 122.820 0.356 0.000 1.892 35 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 35 A C 2.172 179.866 177.584 0.184 0.000 1.188 35 A CA 2.137 54.319 52.037 0.241 0.000 0.631 35 A CB -1.502 17.564 19.000 0.109 0.000 0.822 35 A HN 0.717 nan 8.150 nan 0.000 0.447 36 G N -0.096 108.785 108.800 0.136 0.000 2.469 36 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 36 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 36 G C 1.479 176.414 174.900 0.058 0.000 1.136 36 G CA 1.230 46.387 45.100 0.095 0.000 0.759 36 G HN 0.522 nan 8.290 nan 0.000 0.562 37 I N -0.139 120.448 120.570 0.029 0.000 2.493 37 I HA -0.111 4.059 4.170 -0.000 0.000 0.254 37 I C 2.391 178.433 176.117 -0.124 0.000 1.160 37 I CA 0.774 62.027 61.300 -0.078 0.000 1.445 37 I CB -0.248 37.656 38.000 -0.161 0.000 1.086 37 I HN 0.152 nan 8.210 nan 0.000 0.433 38 H N 0.991 120.013 119.070 -0.080 0.000 2.421 38 H HA 0.064 4.620 4.556 -0.000 0.000 0.298 38 H C 1.007 176.289 175.328 -0.077 0.000 1.087 38 H CA 1.070 57.067 56.048 -0.085 0.000 1.330 38 H CB -0.270 29.470 29.762 -0.036 0.000 1.388 38 H HN 0.372 nan 8.280 nan 0.000 0.526 39 G N -0.122 108.707 108.800 0.049 0.000 3.445 39 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 39 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 39 G C -0.791 174.107 174.900 -0.003 0.000 1.113 39 G CA -0.479 44.629 45.100 0.013 0.000 0.974 39 G HN 0.221 nan 8.290 nan 0.000 0.492 40 I N 2.624 123.191 120.570 -0.004 0.000 2.411 40 I HA 0.596 4.766 4.170 -0.000 0.000 0.284 40 I C 0.510 176.645 176.117 0.030 0.000 1.012 40 I CA -0.573 60.709 61.300 -0.031 0.000 1.119 40 I CB 1.587 39.528 38.000 -0.099 0.000 1.261 40 I HN 0.518 nan 8.210 nan 0.000 0.448 41 R N 4.044 124.554 120.500 0.018 0.000 2.836 41 R HA 0.510 4.850 4.340 -0.000 0.000 0.269 41 R C -0.914 175.406 176.300 0.034 0.000 1.010 41 R CA -0.908 55.214 56.100 0.037 0.000 0.930 41 R CB 2.073 32.386 30.300 0.022 0.000 1.218 41 R HN 0.483 nan 8.270 nan 0.000 0.473 42 Q N 0.952 120.776 119.800 0.040 0.000 2.407 42 Q HA 0.154 4.494 4.340 -0.000 0.000 0.214 42 Q C 0.523 176.534 176.000 0.019 0.000 1.043 42 Q CA -0.509 55.312 55.803 0.032 0.000 0.983 42 Q CB 0.614 29.372 28.738 0.032 0.000 1.211 42 Q HN 0.191 nan 8.270 nan 0.000 0.564 43 K N 1.021 121.430 120.400 0.014 0.000 2.288 43 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 43 K C 0.989 177.595 176.600 0.009 0.000 1.048 43 K CA 0.775 57.068 56.287 0.009 0.000 0.956 43 K CB -0.269 32.235 32.500 0.007 0.000 0.746 43 K HN 0.578 nan 8.250 nan 0.000 0.461 44 N N -0.258 118.449 118.700 0.012 0.000 2.322 44 N HA 0.052 4.792 4.740 -0.000 0.000 0.216 44 N C 0.932 176.450 175.510 0.013 0.000 1.144 44 N CA 0.638 53.695 53.050 0.011 0.000 0.830 44 N CB 0.171 38.665 38.487 0.011 0.000 1.034 44 N HN 0.163 nan 8.380 nan 0.000 0.484 45 G N -1.264 107.544 108.800 0.014 0.000 2.220 45 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.269 45 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.269 45 G C 0.455 175.368 174.900 0.021 0.000 0.977 45 G CA 0.425 45.534 45.100 0.015 0.000 0.634 45 G HN 0.876 nan 8.290 nan 0.000 0.539 46 A N 0.174 123.008 122.820 0.023 0.000 2.366 46 A HA 0.680 4.999 4.320 -0.000 0.000 0.250 46 A C 1.249 178.857 177.584 0.040 0.000 1.099 46 A CA 1.063 53.117 52.037 0.029 0.000 0.794 46 A CB 0.156 19.172 19.000 0.026 0.000 1.056 46 A HN 1.757 nan 8.150 nan 0.000 0.499 47 G N -2.040 106.789 108.800 0.048 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 0.203 175.154 174.900 0.084 0.000 1.210 47 G CA -0.015 45.127 45.100 0.069 0.000 0.960 47 G HN 0.805 nan 8.290 nan 0.000 0.497 48 c N -0.041 118.641 118.600 0.137 0.000 2.780 48 c HA 0.678 5.248 4.570 -0.000 0.000 0.287 48 c C 1.149 175.284 174.090 0.076 0.000 1.288 48 c CA 0.178 56.595 56.329 0.146 0.000 1.713 48 c CB -1.461 41.230 42.510 0.301 0.000 1.955 48 c HN 1.270 nan 8.230 nan 0.000 0.613 49 G N 0.704 109.551 108.800 0.077 0.000 2.402 49 G HA2 0.132 4.092 3.960 -0.000 0.000 0.666 49 G HA3 0.132 4.092 3.960 -0.000 0.000 0.666 49 G C -1.966 172.983 174.900 0.081 0.000 1.402 49 G CA -0.796 44.325 45.100 0.034 0.000 0.920 49 G HN 0.077 nan 8.290 nan 0.000 0.651 50 D N -0.454 119.987 120.400 0.069 0.000 2.217 50 D HA 0.431 5.071 4.640 -0.000 0.000 0.248 50 D C 0.211 176.591 176.300 0.133 0.000 1.008 50 D CA -0.186 53.887 54.000 0.121 0.000 0.914 50 D CB 1.477 42.346 40.800 0.115 0.000 1.182 50 D HN 0.563 nan 8.370 nan 0.000 0.451 51 W N 1.135 122.440 121.300 0.009 0.000 2.391 51 W HA 0.218 4.878 4.660 -0.000 0.000 0.339 51 W C 1.371 177.874 176.519 -0.027 0.000 1.252 51 W CA 1.831 59.169 57.345 -0.013 0.000 1.304 51 W CB 0.170 29.599 29.460 -0.052 0.000 1.179 51 W HN 0.676 nan 8.180 nan 0.000 0.567 52 G N 2.436 110.752 108.800 -0.806 0.000 2.195 52 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 52 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 52 G C 0.009 174.729 174.900 -0.300 0.000 0.984 52 G CA 0.252 44.943 45.100 -0.682 0.000 0.633 52 G HN 0.549 nan 8.290 nan 0.000 0.525 53 Q N -0.100 119.581 119.800 -0.199 0.000 2.587 53 Q HA 0.495 4.835 4.340 -0.000 0.000 0.293 53 Q C 0.149 176.072 176.000 -0.128 0.000 1.083 53 Q CA -0.651 55.077 55.803 -0.126 0.000 0.792 53 Q CB 1.343 30.040 28.738 -0.068 0.000 1.484 53 Q HN 0.619 nan 8.270 nan 0.000 0.446 54 K N 0.567 120.900 120.400 -0.112 0.000 2.180 54 K HA 0.449 4.769 4.320 -0.000 0.000 0.251 54 K C -2.251 174.259 176.600 -0.150 0.000 1.014 54 K CA -1.502 54.705 56.287 -0.134 0.000 0.913 54 K CB -0.472 31.961 32.500 -0.112 0.000 1.008 54 K HN 0.210 nan 8.250 nan 0.000 0.490 55 P HA -0.095 nan 4.420 nan 0.000 0.272 55 P C -0.587 176.633 177.300 -0.134 0.000 1.223 55 P CA -0.279 62.669 63.100 -0.254 0.000 0.784 55 P CB 0.353 31.770 31.700 -0.472 0.000 0.923 56 N N 1.757 120.408 118.700 -0.081 0.000 2.223 56 N HA -0.156 4.584 4.740 -0.000 0.000 0.271 56 N C 1.208 176.692 175.510 -0.043 0.000 1.315 56 N CA 0.483 53.510 53.050 -0.039 0.000 0.835 56 N CB 0.432 38.914 38.487 -0.008 0.000 1.066 56 N HN 0.405 nan 8.380 nan 0.000 0.486 57 A N 3.394 126.193 122.820 -0.036 0.000 2.121 57 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 57 A C 1.830 179.402 177.584 -0.021 0.000 1.154 57 A CA 1.689 53.706 52.037 -0.033 0.000 0.679 57 A CB -0.243 18.740 19.000 -0.029 0.000 0.795 57 A HN 0.801 nan 8.150 nan 0.000 0.458 58 T N -0.998 113.549 114.554 -0.012 0.000 2.939 58 T HA 0.262 4.612 4.350 -0.000 0.000 0.254 58 T C 2.094 176.793 174.700 -0.002 0.000 1.041 58 T CA 0.862 62.959 62.100 -0.005 0.000 1.142 58 T CB -0.250 68.618 68.868 -0.000 0.000 0.874 58 T HN 0.462 nan 8.240 nan 0.000 0.452 59 A N 0.359 123.180 122.820 0.002 0.000 2.067 59 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 59 A C 1.462 179.051 177.584 0.009 0.000 1.156 59 A CA 0.336 52.381 52.037 0.013 0.000 0.683 59 A CB -0.439 18.578 19.000 0.029 0.000 0.808 59 A HN 0.590 nan 8.150 nan 0.000 0.455 60 c N 0.257 118.849 118.600 -0.013 0.000 3.401 60 c HA 0.345 4.915 4.570 -0.000 0.000 0.204 60 c C -1.603 172.465 174.090 -0.037 0.000 1.522 60 c CA -0.750 55.562 56.329 -0.029 0.000 1.409 60 c CB 0.300 42.764 42.510 -0.077 0.000 1.967 60 c HN 0.453 nan 8.230 nan 0.000 0.496 61 P HA -0.038 nan 4.420 nan 0.000 0.223 61 P C -0.039 177.246 177.300 -0.025 0.000 1.151 61 P CA 1.618 64.704 63.100 -0.024 0.000 0.787 61 P CB 0.247 31.937 31.700 -0.015 0.000 0.788 62 D N -3.478 116.909 120.400 -0.021 0.000 2.639 62 D HA 0.135 4.775 4.640 -0.000 0.000 0.271 62 D C 0.612 176.905 176.300 -0.011 0.000 1.254 62 D CA -0.838 53.151 54.000 -0.019 0.000 0.810 62 D CB 0.366 41.159 40.800 -0.012 0.000 1.351 62 D HN -0.302 nan 8.370 nan 0.000 0.427 63 E N -0.265 119.931 120.200 -0.006 0.000 2.077 63 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 63 E C 1.918 178.532 176.600 0.024 0.000 0.989 63 E CA 1.436 57.843 56.400 0.011 0.000 0.800 63 E CB -0.177 29.530 29.700 0.012 0.000 0.746 63 E HN 0.516 nan 8.360 nan 0.000 0.452 64 A N 0.859 123.687 122.820 0.014 0.000 1.898 64 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 64 A C 2.357 179.953 177.584 0.019 0.000 1.181 64 A CA 1.451 53.498 52.037 0.016 0.000 0.620 64 A CB -0.357 18.648 19.000 0.008 0.000 0.819 64 A HN 0.095 nan 8.150 nan 0.000 0.442 65 S N -1.173 114.536 115.700 0.014 0.000 2.356 65 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 65 S C 2.017 176.635 174.600 0.029 0.000 1.032 65 S CA 1.239 59.449 58.200 0.015 0.000 1.005 65 S CB -0.846 62.358 63.200 0.007 0.000 0.867 65 S HN 0.730 nan 8.310 nan 0.000 0.449 66 c N 1.821 120.441 118.600 0.034 0.000 2.398 66 c HA -0.107 4.463 4.570 -0.000 0.000 0.276 66 c C 2.976 177.136 174.090 0.116 0.000 1.222 66 c CA 0.986 57.358 56.329 0.070 0.000 1.746 66 c CB -1.458 41.085 42.510 0.056 0.000 2.039 66 c HN 0.620 nan 8.230 nan 0.000 0.470 67 A N -0.521 122.354 122.820 0.092 0.000 1.969 67 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 67 A C 2.244 179.852 177.584 0.040 0.000 1.169 67 A CA 1.981 54.062 52.037 0.074 0.000 0.635 67 A CB -0.613 18.416 19.000 0.048 0.000 0.810 67 A HN 0.769 nan 8.150 nan 0.000 0.445 68 K N -0.594 119.826 120.400 0.032 0.000 2.076 68 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 68 K C 1.330 177.942 176.600 0.020 0.000 1.051 68 K CA 1.319 57.616 56.287 0.018 0.000 0.949 68 K CB -0.117 32.391 32.500 0.013 0.000 0.726 68 K HN 0.375 nan 8.250 nan 0.000 0.443 69 N N -0.047 118.673 118.700 0.034 0.000 2.416 69 N HA -0.019 4.721 4.740 -0.000 0.000 0.177 69 N C -0.267 175.272 175.510 0.050 0.000 1.036 69 N CA 0.446 53.518 53.050 0.036 0.000 0.901 69 N CB 0.016 38.526 38.487 0.037 0.000 0.976 69 N HN 0.130 nan 8.380 nan 0.000 0.444 70 c N 2.675 121.320 118.600 0.075 0.000 2.251 70 c HA 0.481 5.051 4.570 -0.000 0.000 0.323 70 c C 0.126 174.215 174.090 -0.000 0.000 1.241 70 c CA -1.227 55.153 56.329 0.085 0.000 1.601 70 c CB -0.253 42.400 42.510 0.239 0.000 2.251 70 c HN 0.130 nan 8.230 nan 0.000 0.488 71 I N 4.121 124.676 120.570 -0.026 0.000 2.385 71 I HA 0.444 4.614 4.170 -0.000 0.000 0.294 71 I C 0.008 176.061 176.117 -0.106 0.000 0.988 71 I CA -0.536 60.722 61.300 -0.070 0.000 1.265 71 I CB 1.177 39.148 38.000 -0.048 0.000 1.388 71 I HN 0.611 nan 8.210 nan 0.000 0.480 72 L N 5.362 126.481 121.223 -0.173 0.000 2.313 72 L HA 0.477 4.817 4.340 -0.000 0.000 0.283 72 L C -0.135 176.625 176.870 -0.183 0.000 1.013 72 L CA -0.078 54.641 54.840 -0.202 0.000 0.816 72 L CB 1.390 43.256 42.059 -0.322 0.000 1.236 72 L HN 0.599 nan 8.230 nan 0.000 0.419 73 S N 3.108 118.763 115.700 -0.076 0.000 2.525 73 S HA 0.548 5.018 4.470 -0.000 0.000 0.278 73 S C 0.418 175.050 174.600 0.055 0.000 1.234 73 S CA -0.406 57.776 58.200 -0.031 0.000 1.058 73 S CB 1.442 64.641 63.200 -0.002 0.000 0.983 73 S HN 0.893 nan 8.310 nan 0.000 0.495 74 G N 1.783 110.625 108.800 0.071 0.000 2.664 74 G HA2 0.388 4.348 3.960 -0.000 0.000 0.242 74 G HA3 0.388 4.348 3.960 -0.000 0.000 0.242 74 G C -0.558 174.470 174.900 0.213 0.000 1.225 74 G CA -0.431 44.823 45.100 0.257 0.000 0.849 74 G HN 0.618 nan 8.290 nan 0.000 0.581 75 M N 1.816 121.560 119.600 0.239 0.000 2.134 75 M HA 0.214 4.694 4.480 -0.000 0.000 0.310 75 M C -0.192 176.197 176.300 0.148 0.000 0.966 75 M CA -0.719 54.615 55.300 0.058 0.000 0.922 75 M CB 1.880 34.297 32.600 -0.305 0.000 1.537 75 M HN 0.801 nan 8.290 nan 0.000 0.424 76 D N 1.714 122.176 120.400 0.102 0.000 2.447 76 D HA 0.240 4.880 4.640 -0.000 0.000 0.265 76 D C 0.440 176.837 176.300 0.163 0.000 1.250 76 D CA -0.379 53.684 54.000 0.105 0.000 1.046 76 D CB 0.700 41.537 40.800 0.061 0.000 1.095 76 D HN 0.557 nan 8.370 nan 0.000 0.555 77 S N 0.068 115.830 115.700 0.103 0.000 2.383 77 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 77 S C 1.601 176.272 174.600 0.119 0.000 1.030 77 S CA 0.852 59.115 58.200 0.104 0.000 1.002 77 S CB -0.539 62.684 63.200 0.039 0.000 0.829 77 S HN 0.503 nan 8.310 nan 0.000 0.467 78 N N 2.084 120.828 118.700 0.072 0.000 2.104 78 N HA -0.031 4.709 4.740 -0.000 0.000 0.190 78 N C 1.837 177.366 175.510 0.032 0.000 1.024 78 N CA 1.535 54.612 53.050 0.045 0.000 0.853 78 N CB -0.682 37.822 38.487 0.028 0.000 1.008 78 N HN 0.496 nan 8.380 nan 0.000 0.424 79 A N -0.474 122.360 122.820 0.023 0.000 1.933 79 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 79 A C 2.066 179.583 177.584 -0.111 0.000 1.175 79 A CA 1.010 53.012 52.037 -0.060 0.000 0.628 79 A CB -0.865 18.072 19.000 -0.104 0.000 0.814 79 A HN 0.374 nan 8.150 nan 0.000 0.444 80 Y N -0.094 120.164 120.300 -0.070 0.000 2.133 80 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 80 Y C 2.499 178.368 175.900 -0.051 0.000 1.134 80 Y CA 2.153 60.210 58.100 -0.072 0.000 1.133 80 Y CB -0.222 38.206 38.460 -0.054 0.000 0.987 80 Y HN 0.342 nan 8.280 nan 0.000 0.502 81 K N 0.260 120.736 120.400 0.127 0.000 2.074 81 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 81 K C 1.454 178.063 176.600 0.016 0.000 1.048 81 K CA 2.007 58.329 56.287 0.059 0.000 0.926 81 K CB -0.181 32.346 32.500 0.044 0.000 0.713 81 K HN 0.216 nan 8.250 nan 0.000 0.444 82 N N 0.062 118.758 118.700 -0.006 0.000 2.512 82 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 82 N C 0.959 176.435 175.510 -0.056 0.000 1.073 82 N CA 0.969 54.001 53.050 -0.029 0.000 0.911 82 N CB 0.204 38.671 38.487 -0.033 0.000 0.964 82 N HN 0.328 nan 8.380 nan 0.000 0.447 83 A N -0.265 122.508 122.820 -0.079 0.000 2.275 83 A HA 0.443 4.763 4.320 -0.000 0.000 0.212 83 A C 1.403 178.944 177.584 -0.073 0.000 1.201 83 A CA 0.591 52.559 52.037 -0.114 0.000 0.843 83 A CB -0.105 18.766 19.000 -0.216 0.000 0.873 83 A HN 0.236 nan 8.150 nan 0.000 0.492 84 G N -0.862 107.918 108.800 -0.034 0.000 2.132 84 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.228 84 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.228 84 G C -0.137 174.772 174.900 0.014 0.000 1.000 84 G CA 0.232 45.321 45.100 -0.018 0.000 0.693 84 G HN 0.472 nan 8.290 nan 0.000 0.515 85 I N 1.714 122.315 120.570 0.052 0.000 2.418 85 I HA 0.639 4.809 4.170 -0.000 0.000 0.287 85 I C 0.296 176.475 176.117 0.103 0.000 1.008 85 I CA -0.238 61.122 61.300 0.101 0.000 1.104 85 I CB 2.222 40.344 38.000 0.203 0.000 1.264 85 I HN 0.280 nan 8.210 nan 0.000 0.438 86 T N 0.795 115.385 114.554 0.060 0.000 2.883 86 T HA 0.838 5.188 4.350 -0.000 0.000 0.301 86 T C -0.446 174.266 174.700 0.019 0.000 1.158 86 T CA -0.818 61.303 62.100 0.035 0.000 1.007 86 T CB 2.105 70.988 68.868 0.025 0.000 1.186 86 T HN 0.563 nan 8.240 nan 0.000 0.499 87 T N -2.181 112.374 114.554 0.001 0.000 2.896 87 T HA 0.797 5.147 4.350 -0.000 0.000 0.297 87 T C -0.820 173.875 174.700 -0.008 0.000 1.108 87 T CA -0.887 61.211 62.100 -0.005 0.000 1.004 87 T CB 1.821 70.673 68.868 -0.027 0.000 1.159 87 T HN 1.071 nan 8.240 nan 0.000 0.499 88 S N 0.411 116.108 115.700 -0.006 0.000 2.706 88 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 88 S C 0.850 175.447 174.600 -0.005 0.000 1.163 88 S CA 0.657 58.854 58.200 -0.005 0.000 1.042 88 S CB 0.283 63.484 63.200 0.002 0.000 1.079 88 S HN 2.231 nan 8.310 nan 0.000 0.474 89 G N 5.582 114.373 108.800 -0.015 0.000 2.634 89 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.318 89 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.318 89 G C 0.445 175.333 174.900 -0.019 0.000 1.207 89 G CA 1.020 46.112 45.100 -0.013 0.000 0.987 89 G HN 1.511 nan 8.290 nan 0.000 0.547 90 N N 1.417 120.129 118.700 0.020 0.000 2.268 90 N HA 0.240 4.980 4.740 -0.000 0.000 0.204 90 N C 0.260 175.800 175.510 0.050 0.000 1.124 90 N CA 0.643 53.715 53.050 0.038 0.000 0.838 90 N CB 0.236 38.810 38.487 0.146 0.000 0.994 90 N HN 0.792 nan 8.380 nan 0.000 0.489 91 K N 0.158 120.578 120.400 0.035 0.000 2.156 91 K HA 0.463 4.783 4.320 -0.000 0.000 0.254 91 K C -1.340 175.286 176.600 0.044 0.000 0.950 91 K CA -1.046 55.269 56.287 0.047 0.000 0.849 91 K CB 2.137 34.657 32.500 0.033 0.000 1.100 91 K HN 0.009 nan 8.250 nan 0.000 0.434 92 L N 2.178 123.447 121.223 0.076 0.000 2.343 92 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 92 L C -0.932 175.988 176.870 0.083 0.000 0.996 92 L CA -0.376 54.516 54.840 0.087 0.000 0.831 92 L CB 1.359 43.498 42.059 0.133 0.000 1.232 92 L HN 0.604 nan 8.230 nan 0.000 0.413 93 R N 5.640 126.170 120.500 0.050 0.000 2.295 93 R HA 0.662 5.002 4.340 -0.000 0.000 0.324 93 R C -1.700 174.621 176.300 0.035 0.000 0.968 93 R CA -0.574 55.540 56.100 0.023 0.000 0.837 93 R CB 0.796 31.101 30.300 0.009 0.000 1.133 93 R HN 0.771 nan 8.270 nan 0.000 0.450 94 L N 4.927 126.166 121.223 0.026 0.000 2.325 94 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 94 L C -0.383 176.488 176.870 0.001 0.000 1.004 94 L CA -0.713 54.151 54.840 0.038 0.000 0.823 94 L CB 1.996 44.113 42.059 0.097 0.000 1.236 94 L HN 0.569 nan 8.230 nan 0.000 0.415 95 Q N 1.725 121.518 119.800 -0.012 0.000 2.282 95 Q HA 0.181 4.521 4.340 -0.000 0.000 0.260 95 Q C 0.200 176.158 176.000 -0.070 0.000 0.964 95 Q CA -0.530 55.252 55.803 -0.035 0.000 0.880 95 Q CB 2.691 31.412 28.738 -0.028 0.000 1.286 95 Q HN 0.450 nan 8.270 nan 0.000 0.445 96 Q N 2.201 121.937 119.800 -0.106 0.000 2.172 96 Q HA -0.000 4.340 4.340 -0.000 0.000 0.200 96 Q C -0.632 175.239 176.000 -0.216 0.000 0.964 96 Q CA 1.368 57.043 55.803 -0.213 0.000 0.855 96 Q CB 0.405 28.951 28.738 -0.319 0.000 0.918 96 Q HN 0.578 nan 8.270 nan 0.000 0.444 97 L N 0.284 121.431 121.223 -0.128 0.000 2.409 97 L HA 0.514 4.854 4.340 -0.000 0.000 0.262 97 L C -1.034 175.809 176.870 -0.045 0.000 0.992 97 L CA -0.753 54.035 54.840 -0.085 0.000 0.817 97 L CB 2.330 44.360 42.059 -0.047 0.000 1.350 97 L HN -0.047 nan 8.230 nan 0.000 0.411 98 I N 2.239 122.788 120.570 -0.035 0.000 2.582 98 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 98 I C -0.392 175.717 176.117 -0.012 0.000 1.066 98 I CA -0.693 60.594 61.300 -0.022 0.000 1.053 98 I CB 1.909 39.893 38.000 -0.026 0.000 1.241 98 I HN 0.678 nan 8.210 nan 0.000 0.421 99 N N 4.947 123.644 118.700 -0.005 0.000 2.702 99 N HA -0.269 4.471 4.740 -0.000 0.000 0.255 99 N C 0.534 176.047 175.510 0.005 0.000 0.983 99 N CA 0.934 53.984 53.050 0.000 0.000 0.768 99 N CB -1.026 37.460 38.487 -0.001 0.000 0.918 99 N HN 0.751 nan 8.380 nan 0.000 0.540 100 N N -1.575 117.131 118.700 0.011 0.000 2.828 100 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 100 N C -0.824 174.701 175.510 0.025 0.000 1.044 100 N CA 1.667 54.731 53.050 0.022 0.000 0.851 100 N CB -0.524 37.976 38.487 0.022 0.000 1.136 100 N HN 0.816 nan 8.380 nan 0.000 0.572 101 Q N -0.056 119.749 119.800 0.009 0.000 2.342 101 Q HA 0.393 4.733 4.340 -0.000 0.000 0.267 101 Q C 0.080 176.069 176.000 -0.018 0.000 1.038 101 Q CA -0.805 55.001 55.803 0.006 0.000 0.832 101 Q CB 2.180 30.917 28.738 -0.003 0.000 1.323 101 Q HN 0.260 nan 8.270 nan 0.000 0.448 102 L N 3.747 124.964 121.223 -0.009 0.000 2.565 102 L HA -0.024 4.316 4.340 -0.000 0.000 0.275 102 L C 0.715 177.524 176.870 -0.101 0.000 1.137 102 L CA 0.056 54.851 54.840 -0.074 0.000 0.915 102 L CB 0.511 42.565 42.059 -0.009 0.000 1.232 102 L HN 0.784 nan 8.230 nan 0.000 0.473 103 V N 0.947 120.782 119.914 -0.132 0.000 2.922 103 V HA 0.038 4.158 4.120 -0.000 0.000 0.242 103 V C 1.414 177.427 176.094 -0.136 0.000 1.094 103 V CA 0.544 62.775 62.300 -0.115 0.000 1.106 103 V CB -0.133 31.634 31.823 -0.093 0.000 0.799 103 V HN 0.931 nan 8.190 nan 0.000 0.474 104 S N 2.606 118.200 115.700 -0.177 0.000 3.247 104 S HA -0.103 4.367 4.470 -0.000 0.000 0.341 104 S C -1.289 173.253 174.600 -0.097 0.000 0.924 104 S CA 0.381 58.485 58.200 -0.159 0.000 1.323 104 S CB -1.270 61.802 63.200 -0.214 0.000 0.918 104 S HN 0.801 nan 8.310 nan 0.000 0.523 105 P HA 0.228 nan 4.420 nan 0.000 0.271 105 P C -0.314 176.950 177.300 -0.060 0.000 1.218 105 P CA -0.143 62.913 63.100 -0.074 0.000 0.780 105 P CB 0.548 32.218 31.700 -0.049 0.000 0.901 106 R N 2.041 122.459 120.500 -0.137 0.000 2.483 106 R HA 0.531 4.871 4.340 -0.000 0.000 0.303 106 R C -0.937 175.122 176.300 -0.402 0.000 0.987 106 R CA -0.749 55.228 56.100 -0.206 0.000 0.881 106 R CB 1.236 31.393 30.300 -0.237 0.000 1.177 106 R HN 0.402 nan 8.270 nan 0.000 0.451 107 V N 1.248 120.901 119.914 -0.435 0.000 3.001 107 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 107 V C -1.619 174.102 176.094 -0.621 0.000 1.099 107 V CA -0.825 61.169 62.300 -0.511 0.000 0.989 107 V CB 1.856 33.598 31.823 -0.135 0.000 1.040 107 V HN 0.670 nan 8.190 nan 0.000 0.434 108 Y N 1.730 122.046 120.300 0.027 0.000 2.536 108 Y HA 0.771 5.321 4.550 -0.000 0.000 0.347 108 Y C -0.392 175.524 175.900 0.027 0.000 1.000 108 Y CA -1.464 56.604 58.100 -0.053 0.000 1.051 108 Y CB 1.779 40.131 38.460 -0.181 0.000 1.259 108 Y HN 0.738 nan 8.280 nan 0.000 0.468 109 L N 3.057 124.370 121.223 0.151 0.000 2.290 109 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 109 L C -0.978 176.011 176.870 0.198 0.000 1.078 109 L CA -0.046 54.865 54.840 0.119 0.000 0.815 109 L CB 0.127 42.223 42.059 0.062 0.000 1.162 109 L HN 0.564 nan 8.230 nan 0.000 0.435 110 L N 4.234 125.544 121.223 0.145 0.000 2.334 110 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 110 L C 0.490 177.411 176.870 0.084 0.000 1.036 110 L CA -0.786 54.122 54.840 0.113 0.000 0.807 110 L CB 1.396 43.438 42.059 -0.029 0.000 1.231 110 L HN 0.600 nan 8.230 nan 0.000 0.438 111 E N 0.843 121.084 120.200 0.069 0.000 2.409 111 E HA -0.084 4.266 4.350 -0.000 0.000 0.257 111 E C 0.566 177.232 176.600 0.109 0.000 1.150 111 E CA -0.007 56.431 56.400 0.064 0.000 0.942 111 E CB 0.790 30.517 29.700 0.045 0.000 0.979 111 E HN 0.580 nan 8.360 nan 0.000 0.447 112 E N 1.579 121.845 120.200 0.110 0.000 2.171 112 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 112 E C 1.335 178.040 176.600 0.174 0.000 0.997 112 E CA 1.873 58.397 56.400 0.206 0.000 0.810 112 E CB -0.040 29.729 29.700 0.114 0.000 0.738 112 E HN 0.497 nan 8.360 nan 0.000 0.467 113 N N 0.155 118.897 118.700 0.071 0.000 2.512 113 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 113 N C 0.231 175.735 175.510 -0.010 0.000 1.073 113 N CA 1.019 54.081 53.050 0.020 0.000 0.911 113 N CB 0.068 38.562 38.487 0.011 0.000 0.964 113 N HN 0.110 nan 8.380 nan 0.000 0.447 114 K N -2.274 118.104 120.400 -0.036 0.000 3.529 114 K HA -0.196 4.124 4.320 -0.000 0.000 0.313 114 K C 0.260 176.861 176.600 0.003 0.000 1.316 114 K CA 1.342 57.556 56.287 -0.121 0.000 0.988 114 K CB -0.804 31.593 32.500 -0.173 0.000 1.252 114 K HN 0.150 nan 8.250 nan 0.000 0.438 115 K N 1.341 121.744 120.400 0.003 0.000 2.379 115 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 115 K C 0.514 177.049 176.600 -0.108 0.000 1.031 115 K CA 0.887 57.160 56.287 -0.023 0.000 1.037 115 K CB 0.268 32.745 32.500 -0.038 0.000 0.824 115 K HN 0.478 nan 8.250 nan 0.000 0.516 116 K N -0.434 119.894 120.400 -0.119 0.000 2.532 116 K HA 0.303 4.623 4.320 -0.000 0.000 0.265 116 K C -1.025 175.508 176.600 -0.113 0.000 0.948 116 K CA -0.911 55.277 56.287 -0.165 0.000 0.842 116 K CB 0.918 33.379 32.500 -0.065 0.000 1.392 116 K HN -0.337 nan 8.250 nan 0.000 0.436 117 Y N 1.086 121.387 120.300 0.001 0.000 2.480 117 Y HA 0.036 4.586 4.550 -0.000 0.000 0.338 117 Y C 0.728 176.629 175.900 0.001 0.000 1.220 117 Y CA -0.131 57.968 58.100 -0.001 0.000 1.430 117 Y CB 0.536 38.981 38.460 -0.025 0.000 1.311 117 Y HN 0.677 nan 8.280 nan 0.000 0.575 118 E N 2.946 123.251 120.200 0.174 0.000 2.159 118 E HA 0.109 4.459 4.350 -0.000 0.000 0.272 118 E C -1.062 175.581 176.600 0.071 0.000 1.138 118 E CA -0.232 56.229 56.400 0.100 0.000 0.915 118 E CB 0.002 29.749 29.700 0.079 0.000 1.028 118 E HN 0.275 nan 8.360 nan 0.000 0.423 119 M N 5.239 124.872 119.600 0.055 0.000 2.184 119 M HA 0.216 4.696 4.480 -0.000 0.000 0.351 119 M C -0.578 175.643 176.300 -0.131 0.000 1.395 119 M CA -0.195 55.074 55.300 -0.052 0.000 1.117 119 M CB 0.028 32.616 32.600 -0.020 0.000 1.708 119 M HN 0.473 nan 8.290 nan 0.000 0.468 120 L N 4.498 125.598 121.223 -0.205 0.000 2.295 120 L HA 0.382 4.722 4.340 -0.000 0.000 0.285 120 L C 0.234 176.895 176.870 -0.349 0.000 1.035 120 L CA -0.532 54.227 54.840 -0.135 0.000 0.806 120 L CB 0.865 42.920 42.059 -0.006 0.000 1.214 120 L HN 0.531 nan 8.230 nan 0.000 0.426 121 H N 5.625 124.709 119.070 0.023 0.000 2.683 121 H HA 0.237 4.793 4.556 -0.000 0.000 0.270 121 H C 0.544 175.881 175.328 0.015 0.000 1.201 121 H CA -0.285 55.766 56.048 0.004 0.000 1.277 121 H CB 1.347 31.118 29.762 0.016 0.000 1.400 121 H HN 0.619 nan 8.280 nan 0.000 0.504 122 L N 0.948 122.167 121.223 -0.007 0.000 2.446 122 L HA 0.028 4.368 4.340 -0.000 0.000 0.219 122 L C 0.819 177.729 176.870 0.066 0.000 1.116 122 L CA 0.353 55.201 54.840 0.013 0.000 0.844 122 L CB 0.004 41.909 42.059 -0.257 0.000 0.970 122 L HN 0.319 nan 8.230 nan 0.000 0.457 123 T N 1.018 115.591 114.554 0.031 0.000 2.866 123 T HA 0.196 4.546 4.350 -0.000 0.000 0.293 123 T C 1.247 176.026 174.700 0.133 0.000 1.005 123 T CA 0.977 63.130 62.100 0.089 0.000 1.162 123 T CB 0.675 69.578 68.868 0.058 0.000 0.968 123 T HN 0.591 nan 8.240 nan 0.000 0.530 124 G N 2.605 111.503 108.800 0.163 0.000 2.184 124 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 124 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 124 G C 0.375 175.353 174.900 0.129 0.000 0.975 124 G CA 0.581 45.752 45.100 0.119 0.000 0.642 124 G HN 1.216 nan 8.290 nan 0.000 0.536 125 T N -3.011 111.666 114.554 0.205 0.000 2.807 125 T HA 0.753 5.103 4.350 -0.000 0.000 0.277 125 T C -0.507 174.337 174.700 0.241 0.000 1.006 125 T CA 0.083 62.301 62.100 0.196 0.000 1.006 125 T CB 2.939 71.929 68.868 0.203 0.000 1.274 125 T HN 0.470 nan 8.240 nan 0.000 0.569 126 E N -0.534 119.779 120.200 0.189 0.000 2.256 126 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 126 E C -2.031 174.722 176.600 0.255 0.000 0.892 126 E CA -1.002 55.477 56.400 0.133 0.000 0.775 126 E CB 1.711 31.426 29.700 0.025 0.000 1.207 126 E HN 0.555 nan 8.360 nan 0.000 0.420 127 F N 2.184 122.188 119.950 0.091 0.000 2.539 127 F HA 0.489 5.016 4.527 -0.000 0.000 0.318 127 F C -1.272 174.573 175.800 0.076 0.000 1.135 127 F CA -0.299 57.794 58.000 0.156 0.000 0.915 127 F CB 1.956 41.153 39.000 0.328 0.000 1.176 127 F HN 0.316 nan 8.300 nan 0.000 0.440 128 S N 5.789 121.383 115.700 -0.177 0.000 2.526 128 S HA 0.814 5.284 4.470 -0.000 0.000 0.293 128 S C -1.414 173.129 174.600 -0.095 0.000 1.092 128 S CA -0.515 57.615 58.200 -0.116 0.000 0.980 128 S CB 1.613 64.716 63.200 -0.163 0.000 1.048 128 S HN 0.547 nan 8.310 nan 0.000 0.483 129 F N -0.641 119.241 119.950 -0.113 0.000 2.645 129 F HA 0.769 5.296 4.527 -0.000 0.000 0.310 129 F C -1.320 174.410 175.800 -0.117 0.000 1.102 129 F CA -1.108 56.836 58.000 -0.093 0.000 0.952 129 F CB 0.844 39.850 39.000 0.011 0.000 1.326 129 F HN 0.238 nan 8.300 nan 0.000 0.456 130 D N 1.467 121.860 120.400 -0.010 0.000 2.185 130 D HA 0.603 5.243 4.640 -0.000 0.000 0.247 130 D C -1.115 175.163 176.300 -0.036 0.000 1.027 130 D CA -0.265 53.648 54.000 -0.146 0.000 0.861 130 D CB 2.400 43.156 40.800 -0.074 0.000 1.202 130 D HN 0.629 nan 8.370 nan 0.000 0.453 131 V N 1.218 120.945 119.914 -0.312 0.000 3.049 131 V HA 0.388 4.508 4.120 -0.000 0.000 0.309 131 V C -1.453 174.428 176.094 -0.356 0.000 1.148 131 V CA -0.621 61.520 62.300 -0.264 0.000 0.990 131 V CB 2.311 34.005 31.823 -0.216 0.000 1.039 131 V HN 0.452 nan 8.190 nan 0.000 0.430 132 E N 5.792 125.865 120.200 -0.211 0.000 2.207 132 E HA 0.376 4.726 4.350 -0.000 0.000 0.250 132 E C -0.127 176.448 176.600 -0.043 0.000 0.890 132 E CA -0.472 55.865 56.400 -0.104 0.000 0.749 132 E CB 1.466 31.121 29.700 -0.075 0.000 1.193 132 E HN 0.589 nan 8.360 nan 0.000 0.423 133 M N 1.217 120.866 119.600 0.081 0.000 2.371 133 M HA 0.044 4.524 4.480 -0.000 0.000 0.246 133 M C 1.542 177.915 176.300 0.121 0.000 1.103 133 M CA 0.285 55.685 55.300 0.167 0.000 1.010 133 M CB 0.013 32.861 32.600 0.412 0.000 1.457 133 M HN 0.488 nan 8.290 nan 0.000 0.486 134 E N 2.271 122.521 120.200 0.083 0.000 2.147 134 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 134 E C 0.666 177.282 176.600 0.028 0.000 1.005 134 E CA 1.306 57.734 56.400 0.047 0.000 0.810 134 E CB 0.101 29.821 29.700 0.033 0.000 0.736 134 E HN 0.460 nan 8.360 nan 0.000 0.460 135 K N 0.223 120.636 120.400 0.022 0.000 2.589 135 K HA 0.164 4.484 4.320 -0.000 0.000 0.204 135 K C -0.130 176.481 176.600 0.019 0.000 1.029 135 K CA -0.010 56.285 56.287 0.014 0.000 1.177 135 K CB 0.084 32.587 32.500 0.005 0.000 0.902 135 K HN 0.056 nan 8.250 nan 0.000 0.501 136 L N 2.523 123.764 121.223 0.030 0.000 2.353 136 L HA 0.364 4.704 4.340 -0.000 0.000 0.270 136 L C -2.405 174.473 176.870 0.014 0.000 1.003 136 L CA -2.126 52.732 54.840 0.030 0.000 0.862 136 L CB 1.265 43.355 42.059 0.052 0.000 1.221 136 L HN -0.068 nan 8.230 nan 0.000 0.430 137 P HA 0.174 nan 4.420 nan 0.000 0.282 137 P C -0.171 177.100 177.300 -0.049 0.000 1.287 137 P CA -0.705 62.380 63.100 -0.026 0.000 0.792 137 P CB 0.841 32.526 31.700 -0.025 0.000 1.163 138 c N -0.583 117.977 118.600 -0.068 0.000 2.568 138 c HA 0.283 4.853 4.570 -0.000 0.000 0.401 138 c C 2.138 176.161 174.090 -0.111 0.000 1.338 138 c CA 2.111 58.384 56.329 -0.093 0.000 1.721 138 c CB -1.576 40.882 42.510 -0.087 0.000 2.624 138 c HN 0.991 nan 8.230 nan 0.000 0.614 139 G N 2.318 111.030 108.800 -0.146 0.000 2.267 139 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 139 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 139 G C 0.105 174.923 174.900 -0.137 0.000 0.998 139 G CA 0.429 45.439 45.100 -0.150 0.000 0.620 139 G HN 0.570 nan 8.290 nan 0.000 0.529 140 M N 0.475 120.010 119.600 -0.109 0.000 2.291 140 M HA 0.547 5.027 4.480 -0.000 0.000 0.324 140 M C 0.084 176.234 176.300 -0.251 0.000 1.148 140 M CA -1.085 54.156 55.300 -0.097 0.000 1.104 140 M CB 1.151 33.739 32.600 -0.018 0.000 1.483 140 M HN 0.230 nan 8.290 nan 0.000 0.467 141 N N 0.578 119.077 118.700 -0.335 0.000 2.558 141 N HA 0.433 5.173 4.740 -0.000 0.000 0.285 141 N C -1.254 174.208 175.510 -0.081 0.000 1.112 141 N CA -0.147 52.672 53.050 -0.385 0.000 0.857 141 N CB 1.438 39.349 38.487 -0.960 0.000 1.376 141 N HN 0.773 nan 8.380 nan 0.000 0.526 142 G N 1.552 110.431 108.800 0.132 0.000 2.428 142 G HA2 0.667 4.627 3.960 -0.000 0.000 0.320 142 G HA3 0.667 4.627 3.960 -0.000 0.000 0.320 142 G C -0.710 174.572 174.900 0.637 0.000 1.098 142 G CA -0.406 44.913 45.100 0.366 0.000 0.984 142 G HN 0.598 nan 8.290 nan 0.000 0.444 143 A N 2.845 126.074 122.820 0.682 0.000 2.350 143 A HA 0.808 5.128 4.320 -0.000 0.000 0.324 143 A C -0.862 176.965 177.584 0.405 0.000 1.118 143 A CA -0.715 51.686 52.037 0.606 0.000 0.783 143 A CB 1.674 20.992 19.000 0.531 0.000 1.236 143 A HN 0.989 nan 8.150 nan 0.000 0.457 144 L N 3.491 124.869 121.223 0.258 0.000 2.372 144 L HA 0.783 5.122 4.340 -0.000 0.000 0.273 144 L C -1.414 175.557 176.870 0.169 0.000 0.989 144 L CA -0.608 54.117 54.840 -0.192 0.000 0.841 144 L CB 1.071 42.573 42.059 -0.928 0.000 1.225 144 L HN 0.909 nan 8.230 nan 0.000 0.414 145 Y N 3.273 123.520 120.300 -0.088 0.000 2.840 145 Y HA 0.814 5.364 4.550 -0.000 0.000 0.324 145 Y C -2.011 173.840 175.900 -0.082 0.000 1.378 145 Y CA -1.721 56.358 58.100 -0.035 0.000 1.077 145 Y CB 1.136 39.646 38.460 0.083 0.000 1.361 145 Y HN 0.327 nan 8.280 nan 0.000 0.459 146 L N 1.240 122.464 121.223 0.001 0.000 2.401 146 L HA 0.767 5.107 4.340 -0.000 0.000 0.266 146 L C -0.526 176.315 176.870 -0.050 0.000 0.991 146 L CA -0.479 54.277 54.840 -0.141 0.000 0.818 146 L CB 2.438 44.384 42.059 -0.188 0.000 1.321 146 L HN 0.726 nan 8.230 nan 0.000 0.413 147 S N 0.356 115.965 115.700 -0.151 0.000 2.536 147 S HA 0.317 4.787 4.470 -0.000 0.000 0.287 147 S C -0.604 173.885 174.600 -0.186 0.000 1.101 147 S CA -0.600 57.511 58.200 -0.148 0.000 0.950 147 S CB 1.840 64.906 63.200 -0.224 0.000 1.056 147 S HN 0.591 nan 8.310 nan 0.000 0.481 148 E N 3.450 123.559 120.200 -0.152 0.000 1.979 148 E HA 0.189 4.539 4.350 -0.000 0.000 0.285 148 E C -0.584 175.937 176.600 -0.132 0.000 1.188 148 E CA -0.013 56.309 56.400 -0.131 0.000 1.214 148 E CB 0.095 29.739 29.700 -0.093 0.000 1.210 148 E HN 0.515 nan 8.360 nan 0.000 0.477 149 M N 2.905 122.402 119.600 -0.173 0.000 2.288 149 M HA 0.306 4.786 4.480 -0.000 0.000 0.334 149 M C -2.096 174.174 176.300 -0.050 0.000 1.150 149 M CA -2.005 53.198 55.300 -0.161 0.000 1.118 149 M CB 0.957 33.364 32.600 -0.321 0.000 1.501 149 M HN 0.133 nan 8.290 nan 0.000 0.462 150 P HA -0.022 nan 4.420 nan 0.000 0.267 150 P C -0.494 176.891 177.300 0.142 0.000 1.205 150 P CA 0.146 63.279 63.100 0.055 0.000 0.765 150 P CB 0.508 32.236 31.700 0.047 0.000 0.828 151 Q N 2.474 122.340 119.800 0.110 0.000 2.226 151 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 151 Q C 0.677 176.682 176.000 0.008 0.000 0.975 151 Q CA 1.704 57.588 55.803 0.135 0.000 0.866 151 Q CB 0.003 28.781 28.738 0.067 0.000 0.915 151 Q HN 0.479 nan 8.270 nan 0.000 0.440 152 D N -2.247 118.146 120.400 -0.012 0.000 2.368 152 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 152 D C 0.864 177.123 176.300 -0.069 0.000 1.112 152 D CA 0.536 54.488 54.000 -0.080 0.000 0.834 152 D CB 0.203 40.983 40.800 -0.033 0.000 0.953 152 D HN 0.340 nan 8.370 nan 0.000 0.505 153 G N 0.004 108.810 108.800 0.011 0.000 2.148 153 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.254 153 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.254 153 G C 1.171 176.117 174.900 0.078 0.000 0.981 153 G CA 0.408 45.566 45.100 0.097 0.000 0.670 153 G HN 1.387 nan 8.290 nan 0.000 0.528 154 G N -0.870 107.961 108.800 0.052 0.000 2.175 154 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 154 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 154 G C 1.036 175.954 174.900 0.030 0.000 0.982 154 G CA 1.166 46.290 45.100 0.041 0.000 0.641 154 G HN 0.966 nan 8.290 nan 0.000 0.527 155 K N 0.966 121.379 120.400 0.022 0.000 2.059 155 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 155 K C 2.884 179.490 176.600 0.009 0.000 1.050 155 K CA 2.268 58.563 56.287 0.014 0.000 0.927 155 K CB -0.246 32.256 32.500 0.002 0.000 0.714 155 K HN 0.696 nan 8.250 nan 0.000 0.447 156 S N -0.251 115.452 115.700 0.006 0.000 2.507 156 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 156 S C 1.776 176.379 174.600 0.005 0.000 0.988 156 S CA 1.441 59.643 58.200 0.003 0.000 0.944 156 S CB -0.531 62.671 63.200 0.003 0.000 0.762 156 S HN 0.452 nan 8.310 nan 0.000 0.526 157 T N -1.593 112.966 114.554 0.008 0.000 3.085 157 T HA 0.252 4.602 4.350 -0.000 0.000 0.263 157 T C 0.650 175.352 174.700 0.004 0.000 1.127 157 T CA 0.480 62.583 62.100 0.005 0.000 1.103 157 T CB -0.267 68.604 68.868 0.005 0.000 0.921 157 T HN 0.464 nan 8.240 nan 0.000 0.510 158 S N -0.380 115.325 115.700 0.008 0.000 2.567 158 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 158 S C 0.267 174.873 174.600 0.009 0.000 1.152 158 S CA -0.741 57.464 58.200 0.008 0.000 0.835 158 S CB 1.699 64.906 63.200 0.012 0.000 1.115 158 S HN 0.275 nan 8.310 nan 0.000 0.459 159 R N 2.076 122.580 120.500 0.006 0.000 2.189 159 R HA 0.161 4.501 4.340 -0.000 0.000 0.218 159 R C 0.840 177.145 176.300 0.008 0.000 1.074 159 R CA 1.772 57.874 56.100 0.005 0.000 0.991 159 R CB -0.282 30.019 30.300 0.002 0.000 0.883 159 R HN 0.600 nan 8.270 nan 0.000 0.457 160 N N -0.017 118.692 118.700 0.014 0.000 2.463 160 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 160 N C -0.192 175.337 175.510 0.030 0.000 1.078 160 N CA 0.466 53.530 53.050 0.023 0.000 0.902 160 N CB 0.390 38.895 38.487 0.029 0.000 0.970 160 N HN 0.071 nan 8.380 nan 0.000 0.451 161 S N 1.076 116.794 115.700 0.029 0.000 2.448 161 S HA 0.179 4.649 4.470 -0.000 0.000 0.279 161 S C 0.966 175.579 174.600 0.021 0.000 1.195 161 S CA -0.294 57.927 58.200 0.034 0.000 1.051 161 S CB 0.425 63.648 63.200 0.037 0.000 0.948 161 S HN 0.083 nan 8.310 nan 0.000 0.493 162 K N 3.682 124.091 120.400 0.016 0.000 2.474 162 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 162 K C 2.038 178.667 176.600 0.048 0.000 1.248 162 K CA 0.695 56.991 56.287 0.014 0.000 0.946 162 K CB -0.476 32.018 32.500 -0.010 0.000 1.102 162 K HN 0.553 nan 8.250 nan 0.000 0.541 163 A N 2.127 124.971 122.820 0.040 0.000 1.865 163 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 163 A C 1.266 178.984 177.584 0.224 0.000 1.191 163 A CA 2.090 54.211 52.037 0.140 0.000 0.623 163 A CB -1.008 18.011 19.000 0.031 0.000 0.826 163 A HN 0.448 nan 8.150 nan 0.000 0.444 164 G N -2.795 106.069 108.800 0.107 0.000 2.750 164 G HA2 0.148 4.108 3.960 -0.000 0.000 0.228 164 G HA3 0.148 4.108 3.960 -0.000 0.000 0.228 164 G C 0.930 175.831 174.900 0.002 0.000 1.367 164 G CA 0.728 45.852 45.100 0.040 0.000 0.871 164 G HN 1.535 nan 8.290 nan 0.000 0.560 165 A N -1.547 121.141 122.820 -0.219 0.000 2.014 165 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 165 A C 2.048 179.493 177.584 -0.232 0.000 1.163 165 A CA 2.322 53.986 52.037 -0.621 0.000 0.652 165 A CB -0.428 17.807 19.000 -1.276 0.000 0.808 165 A HN 1.529 nan 8.150 nan 0.000 0.449 166 Y N -1.109 119.034 120.300 -0.261 0.000 2.256 166 Y HA -0.230 4.320 4.550 -0.000 0.000 0.288 166 Y C 1.065 176.818 175.900 -0.245 0.000 1.155 166 Y CA 1.859 59.797 58.100 -0.271 0.000 1.203 166 Y CB -0.104 38.133 38.460 -0.372 0.000 0.980 166 Y HN 0.396 nan 8.280 nan 0.000 0.530 167 Y N -0.494 119.901 120.300 0.158 0.000 2.636 167 Y HA 0.361 4.911 4.550 -0.000 0.000 0.260 167 Y C 1.337 177.234 175.900 -0.005 0.000 1.177 167 Y CA -0.354 57.689 58.100 -0.095 0.000 1.209 167 Y CB 0.598 38.927 38.460 -0.218 0.000 1.166 167 Y HN 0.104 nan 8.280 nan 0.000 0.531 168 G N 0.617 109.638 108.800 0.367 0.000 2.221 168 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.265 168 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.265 168 G C 0.377 175.561 174.900 0.472 0.000 1.041 168 G CA 0.150 45.604 45.100 0.589 0.000 0.807 168 G HN 0.647 nan 8.290 nan 0.000 0.502 169 A N -1.156 121.855 122.820 0.319 0.000 2.272 169 A HA 0.903 5.223 4.320 -0.000 0.000 0.275 169 A C 1.874 179.596 177.584 0.230 0.000 1.096 169 A CA 1.001 53.174 52.037 0.225 0.000 0.822 169 A CB 0.584 19.667 19.000 0.139 0.000 1.088 169 A HN 2.303 nan 8.150 nan 0.000 0.495 170 G N -1.954 106.949 108.800 0.171 0.000 2.141 170 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 170 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 170 G C 0.077 174.992 174.900 0.026 0.000 0.982 170 G CA 0.432 45.599 45.100 0.111 0.000 0.662 170 G HN 1.454 nan 8.290 nan 0.000 0.527 171 Y N 1.453 121.723 120.300 -0.050 0.000 2.578 171 Y HA 0.352 4.901 4.550 -0.000 0.000 0.339 171 Y C 1.074 176.980 175.900 0.010 0.000 1.231 171 Y CA 0.322 58.376 58.100 -0.077 0.000 1.461 171 Y CB 0.363 38.881 38.460 0.096 0.000 1.323 171 Y HN 0.932 nan 8.280 nan 0.000 0.590 172 c N 3.413 121.443 118.600 -0.951 0.000 3.321 172 c HA 0.866 5.436 4.570 -0.000 0.000 0.329 172 c C -1.414 172.188 174.090 -0.813 0.000 1.394 172 c CA -0.584 55.388 56.329 -0.595 0.000 1.291 172 c CB 1.268 43.613 42.510 -0.275 0.000 1.606 172 c HN 0.983 nan 8.230 nan 0.000 0.463 173 D N -0.848 119.322 120.400 -0.384 0.000 2.713 173 D HA 0.556 5.196 4.640 -0.000 0.000 0.306 173 D C 0.102 176.289 176.300 -0.188 0.000 1.299 173 D CA -0.041 53.814 54.000 -0.241 0.000 0.823 173 D CB 0.984 41.740 40.800 -0.073 0.000 1.353 173 D HN 1.113 nan 8.370 nan 0.000 0.447 174 A N -0.716 121.977 122.820 -0.210 0.000 2.252 174 A HA -0.004 4.316 4.320 -0.000 0.000 0.207 174 A C 1.146 178.583 177.584 -0.245 0.000 1.194 174 A CA 0.564 52.480 52.037 -0.201 0.000 0.809 174 A CB -0.493 18.398 19.000 -0.181 0.000 0.814 174 A HN 0.369 nan 8.150 nan 0.000 0.482 175 Q N -1.901 117.685 119.800 -0.356 0.000 2.424 175 Q HA 0.061 4.400 4.340 -0.000 0.000 0.204 175 Q C 0.654 176.355 176.000 -0.498 0.000 0.933 175 Q CA 0.469 55.946 55.803 -0.544 0.000 0.929 175 Q CB -0.597 27.466 28.738 -1.124 0.000 1.037 175 Q HN 0.630 nan 8.270 nan 0.000 0.511 176 c N 1.947 120.366 118.600 -0.302 0.000 4.235 176 c HA -0.197 4.373 4.570 -0.000 0.000 0.301 176 c C -0.040 173.979 174.090 -0.118 0.000 1.409 176 c CA -0.330 55.907 56.329 -0.154 0.000 2.024 176 c CB -3.031 39.420 42.510 -0.098 0.000 1.286 176 c HN 0.314 nan 8.230 nan 0.000 0.746 177 Y N -0.818 119.471 120.300 -0.018 0.000 2.397 177 Y HA 0.357 4.906 4.550 -0.000 0.000 0.335 177 Y C 0.833 176.612 175.900 -0.201 0.000 1.213 177 Y CA -0.071 57.951 58.100 -0.130 0.000 1.391 177 Y CB 0.374 38.770 38.460 -0.108 0.000 1.293 177 Y HN 0.154 nan 8.280 nan 0.000 0.557 178 V N 3.884 123.722 119.914 -0.126 0.000 2.415 178 V HA 0.162 4.282 4.120 -0.000 0.000 0.267 178 V C 0.226 176.156 176.094 -0.273 0.000 1.042 178 V CA -0.333 61.864 62.300 -0.172 0.000 1.000 178 V CB -0.439 31.274 31.823 -0.184 0.000 1.015 178 V HN 0.889 nan 8.190 nan 0.000 0.478 179 T N 3.971 118.445 114.554 -0.134 0.000 2.888 179 T HA 0.465 4.815 4.350 -0.000 0.000 0.284 179 T C -1.602 173.062 174.700 -0.060 0.000 1.017 179 T CA -2.189 59.863 62.100 -0.081 0.000 1.022 179 T CB 2.151 71.078 68.868 0.099 0.000 1.013 179 T HN 0.368 nan 8.240 nan 0.000 0.465 180 P HA -0.008 nan 4.420 nan 0.000 0.218 180 P C -0.203 176.811 177.300 -0.477 0.000 1.148 180 P CA 0.916 63.874 63.100 -0.236 0.000 0.822 180 P CB -0.050 31.540 31.700 -0.185 0.000 0.784 181 F N -0.654 119.319 119.950 0.037 0.000 2.532 181 F HA 0.569 5.096 4.527 -0.000 0.000 0.321 181 F C 0.404 176.234 175.800 0.050 0.000 1.089 181 F CA -1.107 56.918 58.000 0.043 0.000 0.926 181 F CB 2.063 41.099 39.000 0.060 0.000 1.168 181 F HN -0.313 nan 8.300 nan 0.000 0.459 182 I N 3.323 124.012 120.570 0.199 0.000 2.571 182 I HA 0.325 4.494 4.170 -0.000 0.000 0.289 182 I C -0.577 175.608 176.117 0.113 0.000 1.115 182 I CA -0.370 61.001 61.300 0.119 0.000 1.045 182 I CB 1.072 39.095 38.000 0.039 0.000 1.238 182 I HN 0.678 nan 8.210 nan 0.000 0.424 183 N N 5.208 123.967 118.700 0.098 0.000 2.708 183 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 183 N C 0.819 176.387 175.510 0.097 0.000 1.097 183 N CA 1.483 54.581 53.050 0.079 0.000 0.710 183 N CB -0.980 37.534 38.487 0.044 0.000 1.032 183 N HN 1.223 nan 8.380 nan 0.000 0.551 184 G N -2.303 106.576 108.800 0.132 0.000 2.155 184 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 184 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 184 G C 0.118 175.108 174.900 0.150 0.000 0.983 184 G CA 1.056 46.221 45.100 0.109 0.000 0.676 184 G HN 1.351 nan 8.290 nan 0.000 0.528 185 V N -2.897 117.147 119.914 0.217 0.000 3.040 185 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 185 V C 0.749 176.994 176.094 0.251 0.000 1.115 185 V CA -0.416 62.014 62.300 0.218 0.000 0.998 185 V CB 1.603 33.486 31.823 0.099 0.000 1.042 185 V HN 1.478 nan 8.190 nan 0.000 0.433 186 G N 1.279 110.162 108.800 0.139 0.000 2.272 186 G HA2 0.100 4.060 3.960 -0.000 0.000 0.247 186 G HA3 0.100 4.060 3.960 -0.000 0.000 0.247 186 G C 0.208 175.023 174.900 -0.142 0.000 1.272 186 G CA 0.033 45.033 45.100 -0.166 0.000 0.921 186 G HN 1.004 nan 8.290 nan 0.000 0.495 187 N N 2.906 121.473 118.700 -0.222 0.000 3.254 187 N HA -0.002 4.738 4.740 -0.000 0.000 0.308 187 N C 1.850 177.281 175.510 -0.132 0.000 1.281 187 N CA -0.752 52.216 53.050 -0.136 0.000 1.212 187 N CB -0.126 38.288 38.487 -0.122 0.000 1.478 187 N HN 0.375 nan 8.380 nan 0.000 0.548 188 I N 0.212 120.716 120.570 -0.109 0.000 2.248 188 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 188 I C 1.445 177.516 176.117 -0.076 0.000 1.107 188 I CA 1.306 62.552 61.300 -0.090 0.000 1.373 188 I CB -0.569 37.391 38.000 -0.066 0.000 1.055 188 I HN 0.383 nan 8.210 nan 0.000 0.418 189 K N 0.646 121.003 120.400 -0.072 0.000 2.487 189 K HA 0.186 4.506 4.320 -0.000 0.000 0.192 189 K C 1.045 177.604 176.600 -0.067 0.000 1.027 189 K CA 0.543 56.792 56.287 -0.064 0.000 1.054 189 K CB -0.011 32.451 32.500 -0.063 0.000 0.824 189 K HN 0.464 nan 8.250 nan 0.000 0.510 190 G N 2.634 111.386 108.800 -0.080 0.000 2.314 190 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.292 190 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.292 190 G C -0.441 174.415 174.900 -0.072 0.000 1.059 190 G CA 0.123 45.173 45.100 -0.082 0.000 0.982 190 G HN 0.345 nan 8.290 nan 0.000 0.505 191 Q N -0.650 119.107 119.800 -0.072 0.000 2.260 191 Q HA 0.548 4.888 4.340 -0.000 0.000 0.238 191 Q C 1.029 176.997 176.000 -0.053 0.000 0.948 191 Q CA -0.083 55.682 55.803 -0.064 0.000 0.895 191 Q CB 1.112 29.800 28.738 -0.082 0.000 1.218 191 Q HN 0.504 nan 8.270 nan 0.000 0.470 192 G N -0.052 108.727 108.800 -0.035 0.000 2.415 192 G HA2 0.355 4.315 3.960 -0.000 0.000 0.269 192 G HA3 0.355 4.315 3.960 -0.000 0.000 0.269 192 G C -0.586 174.306 174.900 -0.013 0.000 1.209 192 G CA -0.479 44.606 45.100 -0.025 0.000 0.835 192 G HN 0.377 nan 8.290 nan 0.000 0.534 193 V N 2.242 122.155 119.914 -0.002 0.000 2.304 193 V HA 0.171 4.291 4.120 -0.000 0.000 0.262 193 V C 0.176 176.257 176.094 -0.022 0.000 1.061 193 V CA -0.782 61.518 62.300 0.001 0.000 0.872 193 V CB -0.468 31.376 31.823 0.034 0.000 1.077 193 V HN 0.784 nan 8.190 nan 0.000 0.480 194 c N 3.869 122.467 118.600 -0.003 0.000 2.358 194 c HA 0.934 5.504 4.570 -0.000 0.000 0.354 194 c C 0.446 174.516 174.090 -0.033 0.000 1.183 194 c CA -0.910 55.404 56.329 -0.024 0.000 2.150 194 c CB 0.520 43.047 42.510 0.027 0.000 2.361 194 c HN 1.073 nan 8.230 nan 0.000 0.535 195 c N 0.881 119.435 118.600 -0.076 0.000 3.249 195 c HA 0.396 4.966 4.570 -0.000 0.000 0.358 195 c C -0.967 173.074 174.090 -0.082 0.000 1.187 195 c CA -0.923 55.359 56.329 -0.078 0.000 1.170 195 c CB -0.119 42.329 42.510 -0.105 0.000 1.478 195 c HN 0.914 nan 8.230 nan 0.000 0.508 196 N N 1.735 120.397 118.700 -0.062 0.000 2.345 196 N HA 0.188 4.928 4.740 -0.000 0.000 0.243 196 N C -0.319 175.171 175.510 -0.034 0.000 1.246 196 N CA 1.152 54.179 53.050 -0.039 0.000 0.863 196 N CB 0.543 39.005 38.487 -0.043 0.000 1.096 196 N HN 0.860 nan 8.380 nan 0.000 0.446 197 E N 1.597 121.811 120.200 0.022 0.000 2.343 197 E HA 0.282 4.632 4.350 -0.000 0.000 0.278 197 E C -1.786 174.896 176.600 0.138 0.000 0.910 197 E CA -0.696 55.736 56.400 0.054 0.000 0.757 197 E CB 1.358 31.055 29.700 -0.004 0.000 1.218 197 E HN 0.243 nan 8.360 nan 0.000 0.435 198 L N 4.343 125.638 121.223 0.119 0.000 2.324 198 L HA 0.423 4.762 4.340 -0.000 0.000 0.274 198 L C -1.471 175.514 176.870 0.192 0.000 1.012 198 L CA -0.412 54.499 54.840 0.117 0.000 0.859 198 L CB 1.212 43.244 42.059 -0.044 0.000 1.224 198 L HN 0.411 nan 8.230 nan 0.000 0.429 199 D N 6.060 126.619 120.400 0.264 0.000 2.393 199 D HA 0.220 4.860 4.640 -0.000 0.000 0.232 199 D C 1.366 177.830 176.300 0.273 0.000 1.192 199 D CA 0.174 54.344 54.000 0.283 0.000 0.882 199 D CB 1.504 42.478 40.800 0.290 0.000 1.038 199 D HN 0.554 nan 8.370 nan 0.000 0.499 200 I N 0.675 121.415 120.570 0.284 0.000 2.406 200 I HA -0.020 4.150 4.170 -0.000 0.000 0.249 200 I C 0.807 177.248 176.117 0.541 0.000 1.122 200 I CA 0.623 62.132 61.300 0.347 0.000 1.431 200 I CB 0.508 38.660 38.000 0.253 0.000 1.087 200 I HN 0.315 nan 8.210 nan 0.000 0.424 201 W N 2.271 123.739 121.300 0.281 0.000 2.802 201 W HA 0.391 5.051 4.660 0.000 0.000 0.331 201 W C -1.257 175.478 176.519 0.360 0.000 1.021 201 W CA -0.462 57.104 57.345 0.367 0.000 1.259 201 W CB 1.469 31.192 29.460 0.438 0.000 1.323 201 W HN -0.088 nan 8.180 nan 0.000 0.432 202 E N 4.011 124.201 120.200 -0.017 0.000 2.235 202 E HA 0.619 4.969 4.350 -0.000 0.000 0.252 202 E C -0.553 175.906 176.600 -0.235 0.000 0.886 202 E CA -0.178 56.261 56.400 0.065 0.000 0.767 202 E CB 1.803 31.720 29.700 0.361 0.000 1.205 202 E HN 0.419 nan 8.360 nan 0.000 0.421 203 A N 3.392 126.036 122.820 -0.293 0.000 2.568 203 A HA 0.765 5.085 4.320 -0.000 0.000 0.291 203 A C -1.356 176.204 177.584 -0.040 0.000 1.159 203 A CA -0.874 50.998 52.037 -0.274 0.000 0.679 203 A CB 1.546 20.239 19.000 -0.513 0.000 1.285 203 A HN 0.635 nan 8.150 nan 0.000 0.428 204 N N -2.184 116.537 118.700 0.036 0.000 2.972 204 N HA 0.384 5.124 4.740 -0.000 0.000 0.262 204 N C 0.311 175.937 175.510 0.194 0.000 1.478 204 N CA 0.087 53.186 53.050 0.080 0.000 0.841 204 N CB 0.737 39.207 38.487 -0.029 0.000 1.512 204 N HN 0.728 nan 8.380 nan 0.000 0.548 205 S N -1.464 114.301 115.700 0.109 0.000 2.555 205 S HA 0.020 4.490 4.470 -0.000 0.000 0.230 205 S C 0.875 175.382 174.600 -0.153 0.000 0.978 205 S CA 0.247 58.466 58.200 0.032 0.000 0.934 205 S CB -0.310 62.880 63.200 -0.017 0.000 0.766 205 S HN 0.494 nan 8.310 nan 0.000 0.533 206 R N 1.338 121.796 120.500 -0.071 0.000 2.254 206 R HA 0.566 4.906 4.340 -0.000 0.000 0.193 206 R C 0.562 176.865 176.300 0.005 0.000 0.929 206 R CA 0.724 56.750 56.100 -0.123 0.000 1.038 206 R CB -0.526 29.721 30.300 -0.087 0.000 1.009 206 R HN 0.491 nan 8.270 nan 0.000 0.512 207 A N 0.276 123.201 122.820 0.175 0.000 2.589 207 A HA 0.654 4.974 4.320 -0.000 0.000 0.296 207 A C -1.057 176.581 177.584 0.089 0.000 1.062 207 A CA -0.509 51.646 52.037 0.196 0.000 0.686 207 A CB 1.495 20.512 19.000 0.029 0.000 1.282 207 A HN 0.046 nan 8.150 nan 0.000 0.404 208 T N 0.389 114.909 114.554 -0.057 0.000 2.893 208 T HA 0.732 5.082 4.350 -0.000 0.000 0.291 208 T C -0.911 173.786 174.700 -0.005 0.000 1.028 208 T CA -0.344 61.569 62.100 -0.311 0.000 0.995 208 T CB 1.453 69.911 68.868 -0.682 0.000 1.051 208 T HN 0.847 nan 8.240 nan 0.000 0.470 209 H N 0.229 119.218 119.070 -0.136 0.000 2.806 209 H HA 0.722 5.278 4.556 -0.000 0.000 0.367 209 H C -1.498 173.913 175.328 0.139 0.000 1.136 209 H CA -0.785 55.316 56.048 0.088 0.000 1.178 209 H CB 1.005 30.898 29.762 0.219 0.000 1.718 209 H HN 0.586 nan 8.280 nan 0.000 0.540 210 I N 2.902 123.382 120.570 -0.150 0.000 2.569 210 I HA 0.709 4.879 4.170 -0.000 0.000 0.296 210 I C -0.960 175.031 176.117 -0.211 0.000 1.028 210 I CA -0.844 60.444 61.300 -0.020 0.000 1.082 210 I CB 2.055 40.090 38.000 0.058 0.000 1.264 210 I HN 0.753 nan 8.210 nan 0.000 0.429 211 A N 6.859 129.671 122.820 -0.013 0.000 2.522 211 A HA 0.563 4.883 4.320 -0.000 0.000 0.290 211 A C -3.000 174.594 177.584 0.017 0.000 1.047 211 A CA -1.005 50.983 52.037 -0.081 0.000 0.935 211 A CB 0.897 19.814 19.000 -0.137 0.000 1.451 211 A HN 0.307 nan 8.150 nan 0.000 0.398 212 P HA 0.299 nan 4.420 nan 0.000 0.276 212 P C -0.954 176.426 177.300 0.133 0.000 1.230 212 P CA 0.436 63.624 63.100 0.147 0.000 0.776 212 P CB 0.355 32.201 31.700 0.244 0.000 0.888 213 H N 3.750 122.912 119.070 0.153 0.000 2.953 213 H HA 0.261 4.817 4.556 -0.000 0.000 0.290 213 H C -2.245 173.123 175.328 0.066 0.000 1.113 213 H CA -1.911 54.217 56.048 0.134 0.000 1.454 213 H CB 1.521 31.317 29.762 0.057 0.000 1.525 213 H HN 0.318 nan 8.280 nan 0.000 0.505 214 P HA 0.104 nan 4.420 nan 0.000 0.274 214 P C -0.180 177.109 177.300 -0.018 0.000 1.231 214 P CA -0.219 62.877 63.100 -0.006 0.000 0.790 214 P CB 1.101 32.699 31.700 -0.170 0.000 0.951 215 c N 1.025 119.594 118.600 -0.052 0.000 2.626 215 c HA 0.281 4.851 4.570 -0.000 0.000 0.310 215 c C 1.774 175.802 174.090 -0.103 0.000 1.191 215 c CA -0.142 56.142 56.329 -0.074 0.000 1.517 215 c CB 1.410 43.875 42.510 -0.075 0.000 2.102 215 c HN 0.650 nan 8.230 nan 0.000 0.479 216 S N 0.452 116.076 115.700 -0.127 0.000 2.607 216 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 216 S C 0.243 174.743 174.600 -0.167 0.000 0.969 216 S CA 0.572 58.691 58.200 -0.135 0.000 0.927 216 S CB -0.258 62.863 63.200 -0.132 0.000 0.772 216 S HN 0.702 nan 8.310 nan 0.000 0.533 217 K N 2.845 123.124 120.400 -0.202 0.000 2.323 217 K HA 0.508 4.828 4.320 -0.000 0.000 0.259 217 K C -3.038 173.501 176.600 -0.102 0.000 0.947 217 K CA -2.496 53.660 56.287 -0.219 0.000 0.819 217 K CB 1.462 33.683 32.500 -0.464 0.000 1.109 217 K HN 0.105 nan 8.250 nan 0.000 0.429 218 P HA 0.130 nan 4.420 nan 0.000 0.274 218 P C 0.547 177.850 177.300 0.005 0.000 1.231 218 P CA 0.293 63.379 63.100 -0.024 0.000 0.790 218 P CB 0.613 32.305 31.700 -0.013 0.000 0.951 219 G N 1.312 110.107 108.800 -0.007 0.000 2.633 219 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 219 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 219 G C -0.759 174.149 174.900 0.014 0.000 1.310 219 G CA -0.151 44.949 45.100 -0.000 0.000 0.914 219 G HN 0.733 nan 8.290 nan 0.000 0.569 220 L N 0.281 121.514 121.223 0.017 0.000 2.281 220 L HA 0.676 5.016 4.340 -0.000 0.000 0.285 220 L C -0.437 176.484 176.870 0.086 0.000 1.074 220 L CA -0.925 53.928 54.840 0.022 0.000 0.817 220 L CB 0.504 42.555 42.059 -0.013 0.000 1.168 220 L HN 0.654 nan 8.230 nan 0.000 0.434 221 Y N 3.957 124.227 120.300 -0.049 0.000 2.350 221 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 221 Y C 0.401 176.277 175.900 -0.039 0.000 0.961 221 Y CA -0.864 57.213 58.100 -0.039 0.000 1.100 221 Y CB 1.827 40.262 38.460 -0.041 0.000 1.179 221 Y HN 0.591 nan 8.280 nan 0.000 0.454 222 G N 5.392 113.978 108.800 -0.356 0.000 2.444 222 G HA2 0.370 4.330 3.960 -0.000 0.000 0.303 222 G HA3 0.370 4.330 3.960 -0.000 0.000 0.303 222 G C -0.184 174.537 174.900 -0.299 0.000 1.032 222 G CA -0.324 44.624 45.100 -0.253 0.000 1.137 222 G HN 0.940 nan 8.290 nan 0.000 0.430 223 c N 1.660 120.258 118.600 -0.004 0.000 2.443 223 c HA 0.911 5.481 4.570 -0.000 0.000 0.369 223 c C 0.542 174.648 174.090 0.027 0.000 1.241 223 c CA -0.765 55.642 56.329 0.129 0.000 2.413 223 c CB 1.003 43.611 42.510 0.163 0.000 2.451 223 c HN 0.586 nan 8.230 nan 0.000 0.595 224 T N 1.427 116.011 114.554 0.049 0.000 2.900 224 T HA 0.711 5.061 4.350 -0.000 0.000 0.295 224 T C 0.781 175.493 174.700 0.020 0.000 1.044 224 T CA 0.851 62.958 62.100 0.012 0.000 0.995 224 T CB 1.230 70.097 68.868 -0.002 0.000 1.072 224 T HN 2.045 nan 8.240 nan 0.000 0.473 225 G N 2.715 111.519 108.800 0.005 0.000 2.634 225 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.309 225 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.309 225 G C 0.577 175.482 174.900 0.008 0.000 1.265 225 G CA 0.761 45.864 45.100 0.005 0.000 0.998 225 G HN 0.718 nan 8.290 nan 0.000 0.551 226 D N 1.247 121.651 120.400 0.008 0.000 2.351 226 D HA 0.035 4.675 4.640 -0.000 0.000 0.216 226 D C 2.305 178.609 176.300 0.006 0.000 0.968 226 D CA 1.206 55.209 54.000 0.005 0.000 0.899 226 D CB -0.177 40.625 40.800 0.002 0.000 0.907 226 D HN 0.686 nan 8.370 nan 0.000 0.514 227 E N -0.569 119.643 120.200 0.020 0.000 2.204 227 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 227 E C 1.588 178.198 176.600 0.015 0.000 0.989 227 E CA 0.572 56.987 56.400 0.025 0.000 0.824 227 E CB 0.071 29.825 29.700 0.089 0.000 0.756 227 E HN 0.316 nan 8.360 nan 0.000 0.477 228 c N 0.600 119.209 118.600 0.015 0.000 2.539 228 c HA 0.151 4.721 4.570 -0.000 0.000 0.268 228 c C 1.480 175.559 174.090 -0.018 0.000 1.395 228 c CA -0.241 56.086 56.329 -0.004 0.000 1.757 228 c CB -1.124 41.383 42.510 -0.004 0.000 1.851 228 c HN 0.335 nan 8.230 nan 0.000 0.545 229 G N -0.104 108.690 108.800 -0.011 0.000 2.510 229 G HA2 0.355 4.315 3.960 -0.000 0.000 0.280 229 G HA3 0.355 4.315 3.960 -0.000 0.000 0.280 229 G C 0.997 175.889 174.900 -0.013 0.000 1.386 229 G CA 0.023 45.117 45.100 -0.010 0.000 1.047 229 G HN 0.216 nan 8.290 nan 0.000 0.527 230 S N -0.424 115.272 115.700 -0.007 0.000 2.374 230 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 230 S C 2.148 176.745 174.600 -0.006 0.000 1.037 230 S CA 1.813 60.011 58.200 -0.004 0.000 1.024 230 S CB -0.210 62.991 63.200 0.001 0.000 0.861 230 S HN 0.528 nan 8.310 nan 0.000 0.456 231 S N 0.756 116.451 115.700 -0.008 0.000 2.583 231 S HA 0.412 4.882 4.470 -0.000 0.000 0.239 231 S C 0.765 175.354 174.600 -0.018 0.000 0.966 231 S CA -0.277 57.916 58.200 -0.011 0.000 0.973 231 S CB 0.666 63.861 63.200 -0.009 0.000 0.794 231 S HN 0.492 nan 8.310 nan 0.000 0.463 232 G N 2.426 111.214 108.800 -0.022 0.000 2.666 232 G HA2 0.441 4.401 3.960 -0.000 0.000 0.207 232 G HA3 0.441 4.401 3.960 -0.000 0.000 0.207 232 G C 0.864 175.734 174.900 -0.050 0.000 1.481 232 G CA -0.432 44.650 45.100 -0.030 0.000 1.071 232 G HN 0.426 nan 8.290 nan 0.000 0.572 233 I N -2.493 118.036 120.570 -0.069 0.000 3.226 233 I HA 0.331 4.501 4.170 -0.000 0.000 0.277 233 I C 0.275 176.337 176.117 -0.091 0.000 1.243 233 I CA -0.208 61.026 61.300 -0.111 0.000 1.459 233 I CB -0.289 37.587 38.000 -0.207 0.000 1.093 233 I HN -0.001 nan 8.210 nan 0.000 0.453 234 c N 1.423 119.987 118.600 -0.060 0.000 2.493 234 c HA 0.426 4.996 4.570 -0.000 0.000 0.326 234 c C -0.137 173.950 174.090 -0.004 0.000 1.200 234 c CA -0.568 55.737 56.329 -0.040 0.000 1.739 234 c CB 1.186 43.663 42.510 -0.056 0.000 2.300 234 c HN 0.413 nan 8.230 nan 0.000 0.500 235 D N 1.590 122.018 120.400 0.046 0.000 2.402 235 D HA 0.156 4.796 4.640 -0.000 0.000 0.235 235 D C 1.006 177.411 176.300 0.175 0.000 1.226 235 D CA 0.172 54.231 54.000 0.099 0.000 0.918 235 D CB 0.523 41.406 40.800 0.139 0.000 1.043 235 D HN 0.455 nan 8.370 nan 0.000 0.506 236 K N 2.537 122.991 120.400 0.089 0.000 2.057 236 K HA -0.127 4.192 4.320 -0.000 0.000 0.207 236 K C 1.816 178.517 176.600 0.168 0.000 1.049 236 K CA 1.341 57.667 56.287 0.066 0.000 0.931 236 K CB -0.020 32.470 32.500 -0.016 0.000 0.714 236 K HN 0.462 nan 8.250 nan 0.000 0.440 237 A N 1.177 124.053 122.820 0.093 0.000 1.897 237 A HA 0.148 4.468 4.320 -0.000 0.000 0.215 237 A C 1.096 178.635 177.584 -0.075 0.000 1.181 237 A CA 1.265 53.314 52.037 0.020 0.000 0.620 237 A CB -0.716 18.277 19.000 -0.012 0.000 0.821 237 A HN 0.442 nan 8.150 nan 0.000 0.443 238 G N -2.387 106.319 108.800 -0.156 0.000 2.781 238 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.683 238 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.683 238 G C -0.080 174.630 174.900 -0.317 0.000 1.390 238 G CA -0.271 44.498 45.100 -0.552 0.000 0.850 238 G HN 1.514 nan 8.290 nan 0.000 0.557 239 c N 2.544 120.873 118.600 -0.452 0.000 2.176 239 c HA 0.761 5.331 4.570 -0.000 0.000 0.329 239 c C 1.280 175.230 174.090 -0.234 0.000 1.113 239 c CA 0.609 56.643 56.329 -0.492 0.000 1.562 239 c CB -1.251 40.589 42.510 -1.117 0.000 2.040 239 c HN 1.646 nan 8.230 nan 0.000 0.460 240 G N 4.641 113.380 108.800 -0.102 0.000 2.476 240 G HA2 0.475 4.435 3.960 -0.000 0.000 0.286 240 G HA3 0.475 4.435 3.960 -0.000 0.000 0.286 240 G C -1.093 173.831 174.900 0.041 0.000 1.177 240 G CA -0.275 44.750 45.100 -0.125 0.000 0.870 240 G HN 0.855 nan 8.290 nan 0.000 0.528 241 W N 2.924 124.053 121.300 -0.285 0.000 2.631 241 W HA 0.439 5.099 4.660 0.000 0.000 0.321 241 W C -1.476 174.938 176.519 -0.175 0.000 1.004 241 W CA -0.965 56.263 57.345 -0.195 0.000 1.291 241 W CB 1.645 30.932 29.460 -0.289 0.000 1.300 241 W HN 0.474 nan 8.180 nan 0.000 0.422 242 N N 3.487 122.045 118.700 -0.236 0.000 2.480 242 N HA 0.126 4.866 4.740 -0.000 0.000 0.289 242 N C 0.497 175.842 175.510 -0.275 0.000 1.073 242 N CA -0.146 52.888 53.050 -0.027 0.000 0.885 242 N CB 0.684 39.288 38.487 0.194 0.000 1.421 242 N HN 0.497 nan 8.380 nan 0.000 0.503 243 H N 1.862 120.861 119.070 -0.118 0.000 2.394 243 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 243 H C 1.086 176.372 175.328 -0.071 0.000 1.113 243 H CA 2.144 58.123 56.048 -0.115 0.000 1.277 243 H CB 0.422 30.238 29.762 0.090 0.000 1.370 243 H HN 0.562 nan 8.280 nan 0.000 0.506 244 N N 0.434 119.202 118.700 0.114 0.000 2.142 244 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 244 N C 1.699 177.206 175.510 -0.005 0.000 1.023 244 N CA 0.948 54.043 53.050 0.076 0.000 0.852 244 N CB -0.175 38.364 38.487 0.086 0.000 0.998 244 N HN 0.415 nan 8.380 nan 0.000 0.424 245 R N 0.639 121.107 120.500 -0.054 0.000 2.189 245 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 245 R C 1.217 177.426 176.300 -0.151 0.000 1.092 245 R CA 0.769 56.818 56.100 -0.084 0.000 0.989 245 R CB -0.247 30.012 30.300 -0.068 0.000 0.876 245 R HN 0.369 nan 8.270 nan 0.000 0.457 246 I N -2.366 118.059 120.570 -0.243 0.000 3.884 246 I HA 0.280 4.450 4.170 -0.000 0.000 0.330 246 I C -0.263 175.779 176.117 -0.124 0.000 1.451 246 I CA -0.497 60.651 61.300 -0.253 0.000 1.165 246 I CB 0.078 37.775 38.000 -0.504 0.000 1.097 246 I HN -0.096 nan 8.210 nan 0.000 0.404 247 N N 1.133 119.796 118.700 -0.061 0.000 2.746 247 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 247 N C -0.875 174.661 175.510 0.044 0.000 1.055 247 N CA 0.791 53.840 53.050 -0.002 0.000 0.699 247 N CB -0.951 37.530 38.487 -0.009 0.000 0.919 247 N HN 0.320 nan 8.380 nan 0.000 0.548 248 V N 1.188 121.157 119.914 0.092 0.000 2.405 248 V HA 0.173 4.293 4.120 -0.000 0.000 0.253 248 V C 1.509 177.733 176.094 0.217 0.000 0.963 248 V CA 0.108 62.510 62.300 0.170 0.000 1.003 248 V CB 0.615 32.589 31.823 0.251 0.000 1.251 248 V HN 0.530 nan 8.190 nan 0.000 0.520 249 T N -2.206 112.447 114.554 0.165 0.000 3.155 249 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 249 T C 0.931 175.782 174.700 0.252 0.000 1.160 249 T CA 1.357 63.571 62.100 0.191 0.000 1.075 249 T CB -0.353 68.593 68.868 0.130 0.000 0.921 249 T HN 0.728 nan 8.240 nan 0.000 0.533 250 D N -1.268 119.253 120.400 0.201 0.000 2.398 250 D HA 0.167 4.807 4.640 -0.000 0.000 0.210 250 D C 1.280 177.713 176.300 0.221 0.000 1.094 250 D CA -0.650 53.419 54.000 0.115 0.000 0.839 250 D CB -0.471 40.304 40.800 -0.042 0.000 0.963 250 D HN 0.355 nan 8.370 nan 0.000 0.506 251 F N 0.762 120.785 119.950 0.121 0.000 2.084 251 F HA 0.101 4.628 4.527 -0.000 0.000 0.296 251 F C 0.069 175.891 175.800 0.036 0.000 1.111 251 F CA 0.601 58.582 58.000 -0.031 0.000 1.224 251 F CB 0.144 38.937 39.000 -0.345 0.000 0.991 251 F HN 0.000 nan 8.300 nan 0.000 0.471 252 Y N 0.398 120.711 120.300 0.022 0.000 2.425 252 Y HA 0.586 5.136 4.550 -0.000 0.000 0.344 252 Y C -0.224 175.363 175.900 -0.521 0.000 0.969 252 Y CA -0.422 57.538 58.100 -0.234 0.000 1.052 252 Y CB 1.463 39.871 38.460 -0.086 0.000 1.215 252 Y HN 0.244 nan 8.280 nan 0.000 0.451 253 G N 4.388 112.315 108.800 -1.456 0.000 2.320 253 G HA2 0.283 4.243 3.960 -0.000 0.000 0.296 253 G HA3 0.283 4.243 3.960 -0.000 0.000 0.296 253 G C -1.922 172.293 174.900 -1.142 0.000 1.306 253 G CA -1.433 42.584 45.100 -1.805 0.000 0.836 253 G HN 0.653 nan 8.290 nan 0.000 0.517 254 R N 0.105 120.185 120.500 -0.700 0.000 2.298 254 R HA 0.569 4.909 4.340 -0.000 0.000 0.310 254 R C 0.736 177.035 176.300 -0.001 0.000 1.068 254 R CA 0.677 56.623 56.100 -0.258 0.000 0.957 254 R CB 0.854 31.065 30.300 -0.148 0.000 1.003 254 R HN 1.954 nan 8.270 nan 0.000 0.454 255 G N 1.880 110.688 108.800 0.014 0.000 2.610 255 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.304 255 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.304 255 G C 0.130 175.070 174.900 0.068 0.000 1.309 255 G CA -0.489 44.646 45.100 0.059 0.000 0.906 255 G HN 0.597 nan 8.290 nan 0.000 0.521 256 K N 0.535 120.942 120.400 0.012 0.000 2.365 256 K HA -0.054 4.266 4.320 -0.000 0.000 0.199 256 K C 2.465 179.016 176.600 -0.081 0.000 1.045 256 K CA 1.508 57.777 56.287 -0.030 0.000 0.962 256 K CB -0.057 32.421 32.500 -0.037 0.000 0.759 256 K HN 0.574 nan 8.250 nan 0.000 0.469 257 Q N 0.073 119.784 119.800 -0.148 0.000 2.466 257 Q HA -0.065 4.275 4.340 -0.000 0.000 0.210 257 Q C -0.610 175.049 176.000 -0.569 0.000 0.961 257 Q CA 0.605 56.193 55.803 -0.359 0.000 0.953 257 Q CB -0.022 28.456 28.738 -0.434 0.000 1.011 257 Q HN 0.235 nan 8.270 nan 0.000 0.516 258 Y N 0.404 120.617 120.300 -0.146 0.000 2.468 258 Y HA 0.313 4.863 4.550 -0.000 0.000 0.342 258 Y C 1.077 176.818 175.900 -0.265 0.000 1.021 258 Y CA -1.172 56.806 58.100 -0.203 0.000 1.079 258 Y CB 1.598 39.907 38.460 -0.252 0.000 1.226 258 Y HN -0.251 nan 8.280 nan 0.000 0.460 259 K N 0.860 121.133 120.400 -0.212 0.000 2.057 259 K HA 0.013 4.332 4.320 -0.000 0.000 0.207 259 K C -0.015 176.328 176.600 -0.429 0.000 1.049 259 K CA 0.912 56.985 56.287 -0.357 0.000 0.931 259 K CB -0.128 32.038 32.500 -0.556 0.000 0.714 259 K HN 0.303 nan 8.250 nan 0.000 0.440 260 V N 3.148 122.717 119.914 -0.575 0.000 2.357 260 V HA 0.070 4.190 4.120 -0.000 0.000 0.284 260 V C -0.723 175.102 176.094 -0.448 0.000 1.018 260 V CA -1.130 60.835 62.300 -0.558 0.000 0.841 260 V CB 1.471 32.819 31.823 -0.792 0.000 0.991 260 V HN 0.099 nan 8.190 nan 0.000 0.437 261 D N 3.578 123.783 120.400 -0.326 0.000 2.365 261 D HA 0.118 4.758 4.640 -0.000 0.000 0.237 261 D C 1.384 177.560 176.300 -0.206 0.000 1.190 261 D CA 0.053 53.913 54.000 -0.234 0.000 0.867 261 D CB 1.529 42.272 40.800 -0.095 0.000 1.050 261 D HN 0.561 nan 8.370 nan 0.000 0.491 262 S N 1.508 117.004 115.700 -0.339 0.000 2.537 262 S HA -0.167 4.303 4.470 -0.000 0.000 0.240 262 S C 1.553 176.194 174.600 0.067 0.000 0.981 262 S CA 1.083 59.231 58.200 -0.086 0.000 0.948 262 S CB -0.611 62.335 63.200 -0.424 0.000 0.759 262 S HN 0.535 nan 8.310 nan 0.000 0.531 263 T N -1.555 113.004 114.554 0.007 0.000 3.107 263 T HA 0.353 4.703 4.350 -0.000 0.000 0.249 263 T C 0.503 175.246 174.700 0.072 0.000 1.096 263 T CA -0.492 61.627 62.100 0.031 0.000 1.012 263 T CB -0.044 68.823 68.868 -0.001 0.000 0.977 263 T HN 0.356 nan 8.240 nan 0.000 0.527 264 R N 0.436 121.011 120.500 0.126 0.000 2.795 264 R HA 0.522 4.862 4.340 -0.000 0.000 0.275 264 R C -0.709 175.732 176.300 0.234 0.000 0.981 264 R CA -0.975 55.204 56.100 0.132 0.000 0.917 264 R CB 1.510 31.863 30.300 0.089 0.000 1.202 264 R HN 0.039 nan 8.270 nan 0.000 0.469 265 K N 2.093 122.575 120.400 0.136 0.000 2.527 265 K HA 0.041 4.361 4.320 -0.000 0.000 0.278 265 K C -0.941 175.795 176.600 0.227 0.000 0.981 265 K CA 0.782 57.120 56.287 0.085 0.000 1.009 265 K CB 0.281 32.792 32.500 0.018 0.000 0.895 265 K HN 0.455 nan 8.250 nan 0.000 0.493 266 F N -1.382 118.582 119.950 0.024 0.000 2.686 266 F HA 0.375 4.902 4.527 -0.000 0.000 0.311 266 F C -1.004 174.771 175.800 -0.043 0.000 1.128 266 F CA -1.098 56.917 58.000 0.025 0.000 0.946 266 F CB 1.161 40.210 39.000 0.082 0.000 1.336 266 F HN 0.192 nan 8.300 nan 0.000 0.457 267 T N 1.770 116.407 114.554 0.138 0.000 2.867 267 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 267 T C -0.906 173.759 174.700 -0.059 0.000 1.000 267 T CA -0.611 61.437 62.100 -0.087 0.000 1.042 267 T CB 1.681 70.514 68.868 -0.058 0.000 0.973 267 T HN 0.571 nan 8.240 nan 0.000 0.465 268 V N 3.459 123.076 119.914 -0.496 0.000 2.350 268 V HA 0.423 4.543 4.120 -0.000 0.000 0.285 268 V C 0.121 175.878 176.094 -0.561 0.000 1.014 268 V CA -0.723 61.200 62.300 -0.629 0.000 0.831 268 V CB 1.472 32.646 31.823 -1.082 0.000 1.000 268 V HN 0.958 nan 8.190 nan 0.000 0.433 269 T N 3.669 117.897 114.554 -0.543 0.000 2.779 269 T HA 0.506 4.856 4.350 -0.000 0.000 0.280 269 T C -0.053 174.360 174.700 -0.479 0.000 0.987 269 T CA -0.281 61.518 62.100 -0.502 0.000 0.966 269 T CB 1.305 69.719 68.868 -0.758 0.000 0.933 269 T HN 0.620 nan 8.240 nan 0.000 0.442 270 S N 3.453 118.987 115.700 -0.277 0.000 2.502 270 S HA 0.483 4.953 4.470 -0.000 0.000 0.304 270 S C -0.639 173.567 174.600 -0.656 0.000 1.097 270 S CA -0.913 57.037 58.200 -0.417 0.000 1.045 270 S CB 1.601 64.658 63.200 -0.238 0.000 1.019 270 S HN 0.627 nan 8.310 nan 0.000 0.481 271 Q N 1.653 121.024 119.800 -0.715 0.000 2.325 271 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 271 Q C -1.555 174.092 176.000 -0.588 0.000 1.020 271 Q CA -0.346 55.132 55.803 -0.542 0.000 0.785 271 Q CB 1.506 30.085 28.738 -0.266 0.000 1.259 271 Q HN 0.595 nan 8.270 nan 0.000 0.452 272 F N 1.796 121.776 119.950 0.049 0.000 2.291 272 F HA 0.280 4.807 4.527 -0.000 0.000 0.368 272 F C -0.057 175.766 175.800 0.038 0.000 1.085 272 F CA -0.896 57.135 58.000 0.052 0.000 1.165 272 F CB 0.574 39.605 39.000 0.052 0.000 1.429 272 F HN 0.182 nan 8.300 nan 0.000 0.503 273 V N 3.158 123.151 119.914 0.132 0.000 2.508 273 V HA 0.566 4.686 4.120 -0.000 0.000 0.281 273 V C 0.552 176.694 176.094 0.081 0.000 1.041 273 V CA -0.508 61.829 62.300 0.062 0.000 1.016 273 V CB 0.639 32.458 31.823 -0.007 0.000 0.984 273 V HN 0.771 nan 8.190 nan 0.000 0.478 274 A N 4.791 127.646 122.820 0.059 0.000 2.311 274 A HA 0.768 5.088 4.320 -0.000 0.000 0.334 274 A C 0.126 177.731 177.584 0.036 0.000 1.139 274 A CA -0.846 51.225 52.037 0.056 0.000 0.830 274 A CB 0.819 19.852 19.000 0.055 0.000 1.234 274 A HN 0.919 nan 8.150 nan 0.000 0.483 275 N N 0.644 119.366 118.700 0.037 0.000 2.374 275 N HA 0.154 4.894 4.740 -0.000 0.000 0.284 275 N C 0.437 175.960 175.510 0.022 0.000 1.280 275 N CA -0.152 52.915 53.050 0.029 0.000 0.963 275 N CB 0.123 38.630 38.487 0.034 0.000 1.141 275 N HN 0.570 nan 8.380 nan 0.000 0.565 276 K N -0.738 119.673 120.400 0.018 0.000 2.103 276 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 276 K C 1.617 178.226 176.600 0.015 0.000 1.048 276 K CA 1.670 57.965 56.287 0.014 0.000 0.930 276 K CB -0.171 32.336 32.500 0.013 0.000 0.716 276 K HN 0.561 nan 8.250 nan 0.000 0.444 277 Q N -0.845 118.966 119.800 0.017 0.000 2.515 277 Q HA 0.031 4.371 4.340 -0.000 0.000 0.212 277 Q C 0.893 176.903 176.000 0.018 0.000 0.970 277 Q CA 0.635 56.447 55.803 0.016 0.000 0.941 277 Q CB 0.448 29.195 28.738 0.015 0.000 0.998 277 Q HN 0.518 nan 8.270 nan 0.000 0.518 278 G N 1.114 109.928 108.800 0.022 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 -0.482 174.437 174.900 0.032 0.000 0.981 278 G CA 0.054 45.169 45.100 0.027 0.000 0.665 278 G HN 0.281 nan 8.290 nan 0.000 0.528 279 D N -0.169 120.250 120.400 0.032 0.000 2.264 279 D HA 0.466 5.106 4.640 -0.000 0.000 0.249 279 D C 0.678 177.008 176.300 0.050 0.000 1.070 279 D CA -0.523 53.498 54.000 0.034 0.000 0.912 279 D CB 1.639 42.456 40.800 0.029 0.000 1.193 279 D HN 0.212 nan 8.370 nan 0.000 0.427 280 L N 2.251 123.508 121.223 0.058 0.000 2.410 280 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 280 L C 0.812 177.739 176.870 0.094 0.000 1.152 280 L CA 0.494 55.386 54.840 0.087 0.000 0.855 280 L CB 0.214 42.328 42.059 0.092 0.000 1.129 280 L HN 0.466 nan 8.230 nan 0.000 0.463 281 I N -0.338 120.296 120.570 0.107 0.000 4.338 281 I HA 0.445 4.615 4.170 -0.000 0.000 0.315 281 I C -0.141 176.063 176.117 0.146 0.000 1.262 281 I CA -0.231 61.138 61.300 0.115 0.000 1.298 281 I CB 0.232 38.288 38.000 0.095 0.000 1.257 281 I HN 0.474 nan 8.210 nan 0.000 0.444 282 E N 1.787 122.064 120.200 0.130 0.000 2.308 282 E HA 0.604 4.954 4.350 -0.000 0.000 0.275 282 E C -1.675 174.973 176.600 0.081 0.000 0.890 282 E CA -0.696 55.764 56.400 0.100 0.000 0.754 282 E CB 3.125 32.776 29.700 -0.082 0.000 1.207 282 E HN 0.012 nan 8.360 nan 0.000 0.426 283 L N 3.659 124.899 121.223 0.028 0.000 2.280 283 L HA 0.319 4.659 4.340 -0.000 0.000 0.287 283 L C -0.253 176.475 176.870 -0.237 0.000 1.023 283 L CA -0.247 54.592 54.840 -0.002 0.000 0.819 283 L CB 0.485 42.616 42.059 0.121 0.000 1.212 283 L HN 0.447 nan 8.230 nan 0.000 0.420 284 H N 2.626 121.534 119.070 -0.271 0.000 2.533 284 H HA 0.711 5.267 4.556 -0.000 0.000 0.343 284 H C -0.581 174.553 175.328 -0.324 0.000 1.160 284 H CA -1.002 54.881 56.048 -0.275 0.000 1.218 284 H CB 2.501 32.102 29.762 -0.268 0.000 1.566 284 H HN 0.331 nan 8.280 nan 0.000 0.522 285 R N 1.785 122.180 120.500 -0.174 0.000 2.604 285 R HA 0.236 4.576 4.340 -0.000 0.000 0.281 285 R C -1.585 174.629 176.300 -0.144 0.000 1.020 285 R CA -0.626 55.324 56.100 -0.251 0.000 0.899 285 R CB 1.126 31.272 30.300 -0.258 0.000 1.205 285 R HN 0.947 nan 8.270 nan 0.000 0.450 286 H N 1.258 120.168 119.070 -0.267 0.000 3.016 286 H HA 0.459 5.015 4.556 -0.000 0.000 0.362 286 H C -1.392 173.740 175.328 -0.326 0.000 1.233 286 H CA -0.674 55.298 56.048 -0.127 0.000 1.124 286 H CB 1.245 31.004 29.762 -0.005 0.000 1.850 286 H HN 0.509 nan 8.280 nan 0.000 0.549 287 Y N 0.177 120.681 120.300 0.340 0.000 2.598 287 Y HA 0.594 5.143 4.550 -0.000 0.000 0.340 287 Y C -0.029 176.011 175.900 0.233 0.000 1.038 287 Y CA -1.046 57.196 58.100 0.237 0.000 1.100 287 Y CB 2.291 40.883 38.460 0.220 0.000 1.281 287 Y HN 0.472 nan 8.280 nan 0.000 0.488 288 I N 1.737 122.497 120.570 0.317 0.000 2.468 288 I HA 0.351 4.521 4.170 -0.000 0.000 0.285 288 I C -1.136 175.096 176.117 0.191 0.000 1.039 288 I CA -0.445 60.978 61.300 0.204 0.000 1.074 288 I CB 1.958 40.037 38.000 0.132 0.000 1.228 288 I HN 0.497 nan 8.210 nan 0.000 0.436 289 Q N 5.283 125.164 119.800 0.136 0.000 2.305 289 Q HA 0.291 4.631 4.340 -0.000 0.000 0.271 289 Q C -1.217 174.819 176.000 0.060 0.000 1.046 289 Q CA -0.506 55.363 55.803 0.111 0.000 0.798 289 Q CB 1.587 30.368 28.738 0.072 0.000 1.286 289 Q HN 0.586 nan 8.270 nan 0.000 0.435 290 D N 3.108 123.539 120.400 0.052 0.000 2.723 290 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 290 D C -0.652 175.662 176.300 0.025 0.000 1.138 290 D CA 1.245 55.263 54.000 0.030 0.000 0.676 290 D CB -1.070 39.740 40.800 0.017 0.000 1.069 290 D HN 0.871 nan 8.370 nan 0.000 0.430 291 N N -1.101 117.616 118.700 0.029 0.000 2.735 291 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 291 N C -0.646 174.876 175.510 0.019 0.000 1.083 291 N CA 1.426 54.489 53.050 0.020 0.000 0.703 291 N CB -0.392 38.100 38.487 0.009 0.000 1.005 291 N HN 0.477 nan 8.380 nan 0.000 0.550 292 K N -1.033 119.386 120.400 0.031 0.000 2.427 292 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 292 K C -0.738 175.891 176.600 0.048 0.000 0.931 292 K CA -0.638 55.665 56.287 0.027 0.000 0.793 292 K CB 2.218 34.730 32.500 0.020 0.000 1.211 292 K HN -0.088 nan 8.250 nan 0.000 0.426 293 V N 4.591 124.522 119.914 0.028 0.000 2.488 293 V HA 0.308 4.428 4.120 -0.000 0.000 0.277 293 V C -0.208 175.935 176.094 0.082 0.000 1.046 293 V CA -0.347 61.974 62.300 0.035 0.000 0.986 293 V CB 0.561 32.328 31.823 -0.092 0.000 0.989 293 V HN 0.559 nan 8.190 nan 0.000 0.475 294 I N 5.314 125.992 120.570 0.180 0.000 2.355 294 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 294 I C 0.424 176.765 176.117 0.372 0.000 0.999 294 I CA -0.188 61.244 61.300 0.219 0.000 1.163 294 I CB 1.153 39.243 38.000 0.152 0.000 1.316 294 I HN 0.562 nan 8.210 nan 0.000 0.454 295 E N 4.116 124.506 120.200 0.315 0.000 2.349 295 E HA 0.330 4.680 4.350 -0.000 0.000 0.262 295 E C -0.221 176.646 176.600 0.446 0.000 1.088 295 E CA -0.421 56.173 56.400 0.323 0.000 0.899 295 E CB 0.984 30.801 29.700 0.194 0.000 1.044 295 E HN 0.441 nan 8.360 nan 0.000 0.420 296 S N 0.322 116.211 115.700 0.316 0.000 2.584 296 S HA 0.311 4.781 4.470 -0.000 0.000 0.270 296 S C 0.071 174.797 174.600 0.210 0.000 1.346 296 S CA -0.601 57.709 58.200 0.184 0.000 1.018 296 S CB 0.892 64.108 63.200 0.027 0.000 0.899 296 S HN 0.597 nan 8.310 nan 0.000 0.542 297 A N 1.679 124.671 122.820 0.286 0.000 2.304 297 A HA 0.590 4.910 4.320 -0.000 0.000 0.301 297 A C 0.043 177.811 177.584 0.306 0.000 1.132 297 A CA -0.621 51.589 52.037 0.288 0.000 0.819 297 A CB 0.281 19.464 19.000 0.305 0.000 1.094 297 A HN 0.595 nan 8.150 nan 0.000 0.492 298 V N 1.742 121.785 119.914 0.215 0.000 2.924 298 V HA 0.055 4.174 4.120 -0.000 0.000 0.305 298 V C 0.804 176.994 176.094 0.160 0.000 1.073 298 V CA -0.252 62.157 62.300 0.182 0.000 1.098 298 V CB 1.381 33.275 31.823 0.118 0.000 1.000 298 V HN 0.642 nan 8.190 nan 0.000 0.484 299 V N 3.475 123.467 119.914 0.131 0.000 2.720 299 V HA -0.051 4.069 4.120 -0.000 0.000 0.307 299 V C 0.940 177.043 176.094 0.016 0.000 1.071 299 V CA 0.689 62.999 62.300 0.017 0.000 1.199 299 V CB 0.382 32.232 31.823 0.044 0.000 0.900 299 V HN 0.979 nan 8.190 nan 0.000 0.494 300 N N 3.767 122.457 118.700 -0.015 0.000 2.416 300 N HA 0.328 5.068 4.740 -0.000 0.000 0.267 300 N C -0.513 174.989 175.510 -0.012 0.000 1.294 300 N CA -0.298 52.755 53.050 0.006 0.000 0.891 300 N CB 0.154 38.657 38.487 0.028 0.000 1.238 300 N HN 0.699 nan 8.380 nan 0.000 0.508 301 I N -2.915 117.638 120.570 -0.029 0.000 3.042 301 I HA 0.639 4.809 4.170 -0.000 0.000 0.310 301 I C -0.072 176.028 176.117 -0.028 0.000 1.117 301 I CA -1.298 59.982 61.300 -0.034 0.000 1.003 301 I CB 1.908 39.874 38.000 -0.056 0.000 1.228 301 I HN -0.056 nan 8.210 nan 0.000 0.443 302 S N 2.142 117.825 115.700 -0.027 0.000 2.554 302 S HA 0.878 5.348 4.470 -0.000 0.000 0.278 302 S C 0.357 174.936 174.600 -0.036 0.000 1.242 302 S CA 0.446 58.632 58.200 -0.023 0.000 1.051 302 S CB 1.064 64.254 63.200 -0.016 0.000 0.986 302 S HN 1.674 nan 8.310 nan 0.000 0.502 303 G N 2.973 111.753 108.800 -0.034 0.000 2.483 303 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.196 303 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.196 303 G C -2.721 172.150 174.900 -0.048 0.000 2.335 303 G CA -0.206 44.865 45.100 -0.048 0.000 1.576 303 G HN 0.792 nan 8.290 nan 0.000 0.499 304 P HA 0.425 nan 4.420 nan 0.000 0.272 304 P C -2.407 174.901 177.300 0.014 0.000 1.230 304 P CA -0.884 62.192 63.100 -0.040 0.000 0.788 304 P CB 0.018 31.697 31.700 -0.035 0.000 0.949 305 P HA 0.064 nan 4.420 nan 0.000 0.270 305 P C -0.374 176.937 177.300 0.018 0.000 1.223 305 P CA 0.063 63.174 63.100 0.019 0.000 0.785 305 P CB 0.306 32.007 31.700 0.001 0.000 0.923 306 K N 2.579 122.984 120.400 0.009 0.000 2.307 306 K HA 0.286 4.606 4.320 -0.000 0.000 0.240 306 K C 0.376 176.973 176.600 -0.006 0.000 1.214 306 K CA -0.009 56.290 56.287 0.019 0.000 1.149 306 K CB -0.771 31.747 32.500 0.031 0.000 1.668 306 K HN 0.507 nan 8.250 nan 0.000 0.314 307 I N -1.375 119.154 120.570 -0.067 0.000 3.145 307 I HA 0.390 4.560 4.170 -0.000 0.000 0.313 307 I C 0.155 176.183 176.117 -0.149 0.000 1.122 307 I CA -1.088 60.078 61.300 -0.223 0.000 0.987 307 I CB 1.907 39.462 38.000 -0.742 0.000 1.236 307 I HN 0.022 nan 8.210 nan 0.000 0.453 308 N N 2.303 120.908 118.700 -0.159 0.000 2.389 308 N HA 0.261 5.001 4.740 -0.000 0.000 0.260 308 N C -0.915 174.189 175.510 -0.677 0.000 1.191 308 N CA -0.413 52.525 53.050 -0.188 0.000 0.885 308 N CB -0.120 38.387 38.487 0.033 0.000 1.162 308 N HN 0.722 nan 8.380 nan 0.000 0.512 309 F N -2.082 117.383 119.950 -0.809 0.000 2.685 309 F HA 0.642 5.169 4.527 0.000 0.000 0.315 309 F C -0.852 174.480 175.800 -0.781 0.000 1.126 309 F CA -1.649 55.770 58.000 -0.969 0.000 0.950 309 F CB 0.813 39.189 39.000 -1.041 0.000 1.360 309 F HN -0.259 nan 8.300 nan 0.000 0.469 310 I N 2.914 123.249 120.570 -0.393 0.000 2.472 310 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 310 I C -0.690 175.473 176.117 0.076 0.000 1.016 310 I CA -0.306 60.847 61.300 -0.244 0.000 1.348 310 I CB 1.230 39.160 38.000 -0.117 0.000 1.417 310 I HN 0.808 nan 8.210 nan 0.000 0.521 311 N N 2.635 121.418 118.700 0.139 0.000 3.020 311 N HA 0.174 4.914 4.740 -0.000 0.000 0.248 311 N C -0.345 175.311 175.510 0.244 0.000 1.480 311 N CA -0.709 52.477 53.050 0.226 0.000 0.874 311 N CB 0.687 39.339 38.487 0.276 0.000 1.433 311 N HN 0.285 nan 8.380 nan 0.000 0.530 312 D N 0.241 120.778 120.400 0.229 0.000 2.144 312 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 312 D C 1.355 177.751 176.300 0.159 0.000 0.984 312 D CA 1.472 55.606 54.000 0.224 0.000 0.834 312 D CB 0.101 41.003 40.800 0.170 0.000 0.955 312 D HN 0.678 nan 8.370 nan 0.000 0.465 313 K N -0.441 120.039 120.400 0.133 0.000 2.009 313 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 313 K C 2.281 178.928 176.600 0.077 0.000 1.049 313 K CA 1.073 57.413 56.287 0.088 0.000 0.929 313 K CB -0.376 32.170 32.500 0.078 0.000 0.714 313 K HN 0.119 nan 8.250 nan 0.000 0.440 314 Y N 0.944 121.232 120.300 -0.020 0.000 2.081 314 Y HA -0.366 4.184 4.550 0.000 0.000 0.280 314 Y C 2.202 178.078 175.900 -0.040 0.000 1.163 314 Y CA 1.930 60.005 58.100 -0.042 0.000 1.135 314 Y CB -0.666 37.761 38.460 -0.056 0.000 0.970 314 Y HN 0.198 nan 8.280 nan 0.000 0.498 315 c N 0.520 119.115 118.600 -0.008 0.000 2.413 315 c HA -0.166 4.404 4.570 -0.000 0.000 0.276 315 c C 3.082 177.092 174.090 -0.134 0.000 1.248 315 c CA 1.274 57.516 56.329 -0.146 0.000 1.742 315 c CB -1.865 40.606 42.510 -0.066 0.000 2.017 315 c HN 0.764 nan 8.230 nan 0.000 0.481 316 A N 0.277 123.079 122.820 -0.031 0.000 1.930 316 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 316 A C 2.316 179.846 177.584 -0.090 0.000 1.175 316 A CA 1.852 53.875 52.037 -0.024 0.000 0.627 316 A CB -0.784 18.224 19.000 0.014 0.000 0.815 316 A HN 0.579 nan 8.150 nan 0.000 0.443 317 A N -0.364 122.375 122.820 -0.135 0.000 2.067 317 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 317 A C 1.995 179.439 177.584 -0.233 0.000 1.158 317 A CA 1.912 53.855 52.037 -0.156 0.000 0.661 317 A CB -0.884 18.031 19.000 -0.141 0.000 0.801 317 A HN 0.713 nan 8.150 nan 0.000 0.452 318 T N -4.576 109.769 114.554 -0.349 0.000 3.145 318 T HA 0.439 4.789 4.350 -0.000 0.000 0.255 318 T C 1.133 175.707 174.700 -0.209 0.000 1.039 318 T CA 0.804 62.695 62.100 -0.347 0.000 0.928 318 T CB 0.042 68.568 68.868 -0.571 0.000 1.029 318 T HN 1.560 nan 8.240 nan 0.000 0.554 319 G N 1.138 109.850 108.800 -0.146 0.000 2.147 319 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.244 319 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.244 319 G C 0.307 175.167 174.900 -0.067 0.000 1.005 319 G CA -0.305 44.742 45.100 -0.088 0.000 0.713 319 G HN 1.221 nan 8.290 nan 0.000 0.515 320 A N 0.292 123.066 122.820 -0.076 0.000 2.990 320 A HA 0.564 4.884 4.320 -0.000 0.000 0.282 320 A C 1.443 179.060 177.584 0.055 0.000 1.688 320 A CA 0.440 52.460 52.037 -0.028 0.000 1.391 320 A CB -0.162 18.777 19.000 -0.101 0.000 1.112 320 A HN 0.340 nan 8.150 nan 0.000 0.588 321 N N 1.037 119.757 118.700 0.032 0.000 2.216 321 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 321 N C 1.222 176.762 175.510 0.051 0.000 1.017 321 N CA 1.107 54.179 53.050 0.036 0.000 0.861 321 N CB 0.021 38.514 38.487 0.011 0.000 0.986 321 N HN 0.640 nan 8.380 nan 0.000 0.428 322 E N 0.483 120.716 120.200 0.055 0.000 2.106 322 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 322 E C 1.796 178.436 176.600 0.067 0.000 0.984 322 E CA 0.483 56.910 56.400 0.046 0.000 0.806 322 E CB -0.531 29.192 29.700 0.038 0.000 0.750 322 E HN 0.477 nan 8.360 nan 0.000 0.458 323 Y N 1.420 121.707 120.300 -0.022 0.000 2.097 323 Y HA -0.269 4.280 4.550 -0.000 0.000 0.282 323 Y C 2.279 178.173 175.900 -0.011 0.000 1.152 323 Y CA 1.885 59.975 58.100 -0.018 0.000 1.136 323 Y CB -0.144 38.301 38.460 -0.025 0.000 0.975 323 Y HN -0.077 nan 8.280 nan 0.000 0.498 324 M N 0.129 119.801 119.600 0.120 0.000 2.086 324 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 324 M C 2.350 178.625 176.300 -0.042 0.000 1.067 324 M CA 1.718 57.033 55.300 0.026 0.000 1.116 324 M CB -1.395 31.254 32.600 0.082 0.000 1.348 324 M HN 0.315 nan 8.290 nan 0.000 0.407 325 R N 0.523 121.011 120.500 -0.021 0.000 2.105 325 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 325 R C 1.680 177.942 176.300 -0.063 0.000 1.135 325 R CA 1.127 57.207 56.100 -0.033 0.000 0.967 325 R CB -0.196 30.093 30.300 -0.018 0.000 0.861 325 R HN 0.346 nan 8.270 nan 0.000 0.442 326 L N -0.332 120.836 121.223 -0.090 0.000 2.627 326 L HA 0.180 4.520 4.340 -0.000 0.000 0.232 326 L C 0.966 177.745 176.870 -0.151 0.000 1.150 326 L CA 0.549 55.322 54.840 -0.112 0.000 0.917 326 L CB 0.593 42.591 42.059 -0.102 0.000 1.104 326 L HN 0.626 nan 8.230 nan 0.000 0.445 327 G N -1.269 107.433 108.800 -0.164 0.000 2.184 327 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 327 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 327 G C 0.770 175.522 174.900 -0.246 0.000 0.995 327 G CA -0.160 44.842 45.100 -0.165 0.000 0.651 327 G HN 0.655 nan 8.290 nan 0.000 0.511 328 G N -0.407 108.114 108.800 -0.465 0.000 2.581 328 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.291 328 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.291 328 G C 1.239 175.802 174.900 -0.562 0.000 1.277 328 G CA 1.722 46.362 45.100 -0.767 0.000 0.959 328 G HN 1.361 nan 8.290 nan 0.000 0.554 329 T N 0.683 115.166 114.554 -0.119 0.000 2.788 329 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 329 T C 2.250 176.961 174.700 0.017 0.000 1.044 329 T CA 2.084 64.239 62.100 0.092 0.000 1.139 329 T CB -0.213 68.778 68.868 0.205 0.000 0.867 329 T HN 0.678 nan 8.240 nan 0.000 0.454 330 K N 0.822 121.215 120.400 -0.012 0.000 2.026 330 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 330 K C 2.511 179.088 176.600 -0.040 0.000 1.048 330 K CA 1.546 57.826 56.287 -0.011 0.000 0.929 330 K CB -0.148 32.345 32.500 -0.012 0.000 0.713 330 K HN 0.170 nan 8.250 nan 0.000 0.439 331 Q N 0.759 120.508 119.800 -0.085 0.000 2.135 331 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 331 Q C 2.010 177.965 176.000 -0.074 0.000 0.981 331 Q CA 2.077 57.824 55.803 -0.092 0.000 0.856 331 Q CB -0.220 28.435 28.738 -0.139 0.000 0.902 331 Q HN 0.392 nan 8.270 nan 0.000 0.425 332 M N -0.841 118.715 119.600 -0.073 0.000 2.099 332 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 332 M C 1.877 178.162 176.300 -0.025 0.000 1.067 332 M CA 2.246 57.530 55.300 -0.026 0.000 1.124 332 M CB -0.774 31.852 32.600 0.043 0.000 1.353 332 M HN 0.242 nan 8.290 nan 0.000 0.410 333 G N -0.500 108.295 108.800 -0.008 0.000 2.448 333 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 333 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 333 G C 1.149 176.042 174.900 -0.013 0.000 1.127 333 G CA 1.084 46.180 45.100 -0.006 0.000 0.766 333 G HN 0.476 nan 8.290 nan 0.000 0.552 334 D N 1.102 121.492 120.400 -0.017 0.000 2.117 334 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 334 D C 2.803 179.092 176.300 -0.018 0.000 0.987 334 D CA 1.187 55.180 54.000 -0.013 0.000 0.829 334 D CB -0.377 40.411 40.800 -0.019 0.000 0.961 334 D HN 0.312 nan 8.370 nan 0.000 0.460 335 A N 0.614 123.413 122.820 -0.035 0.000 1.898 335 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 335 A C 2.264 179.809 177.584 -0.064 0.000 1.181 335 A CA 1.330 53.339 52.037 -0.047 0.000 0.620 335 A CB -0.535 18.431 19.000 -0.056 0.000 0.819 335 A HN 0.140 nan 8.150 nan 0.000 0.442 336 M N -0.370 119.184 119.600 -0.076 0.000 2.159 336 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 336 M C 2.372 178.642 176.300 -0.049 0.000 1.063 336 M CA 1.688 56.921 55.300 -0.112 0.000 1.110 336 M CB -0.286 32.216 32.600 -0.162 0.000 1.374 336 M HN 0.364 nan 8.290 nan 0.000 0.411 337 S N 0.109 115.816 115.700 0.012 0.000 2.368 337 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 337 S C 1.841 176.545 174.600 0.173 0.000 1.029 337 S CA 1.076 59.332 58.200 0.094 0.000 0.988 337 S CB -0.294 62.942 63.200 0.061 0.000 0.838 337 S HN 0.425 nan 8.310 nan 0.000 0.462 338 R N 0.785 121.333 120.500 0.080 0.000 2.193 338 R HA 0.125 4.465 4.340 -0.000 0.000 0.229 338 R C 0.929 177.275 176.300 0.076 0.000 1.110 338 R CA 0.625 56.782 56.100 0.095 0.000 0.988 338 R CB -0.252 30.066 30.300 0.030 0.000 0.871 338 R HN 0.428 nan 8.270 nan 0.000 0.458 339 G N 0.355 109.066 108.800 -0.149 0.000 3.055 339 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.685 339 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.685 339 G C -0.794 173.939 174.900 -0.279 0.000 1.212 339 G CA -0.910 43.869 45.100 -0.535 0.000 0.822 339 G HN -0.009 nan 8.290 nan 0.000 0.610 340 M N 0.811 120.238 119.600 -0.288 0.000 2.631 340 M HA 0.638 5.118 4.480 -0.000 0.000 0.288 340 M C 0.163 176.351 176.300 -0.186 0.000 1.260 340 M CA -1.161 54.019 55.300 -0.201 0.000 0.842 340 M CB 2.631 35.117 32.600 -0.189 0.000 1.743 340 M HN 0.422 nan 8.290 nan 0.000 0.461 341 V N 1.957 121.748 119.914 -0.205 0.000 2.509 341 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 341 V C -0.598 175.361 176.094 -0.225 0.000 1.047 341 V CA -0.800 61.360 62.300 -0.233 0.000 0.952 341 V CB 1.444 33.004 31.823 -0.439 0.000 0.988 341 V HN 0.604 nan 8.190 nan 0.000 0.469 342 L N 5.086 126.214 121.223 -0.159 0.000 2.313 342 L HA 0.684 5.024 4.340 -0.000 0.000 0.282 342 L C 0.310 177.087 176.870 -0.155 0.000 1.092 342 L CA 0.369 55.113 54.840 -0.160 0.000 0.831 342 L CB 0.379 42.403 42.059 -0.058 0.000 1.159 342 L HN 0.795 nan 8.230 nan 0.000 0.442 343 A N 6.642 129.268 122.820 -0.323 0.000 2.337 343 A HA 0.859 5.179 4.320 -0.000 0.000 0.329 343 A C -0.705 176.666 177.584 -0.356 0.000 1.146 343 A CA -0.646 51.187 52.037 -0.341 0.000 0.800 343 A CB 0.986 19.539 19.000 -0.746 0.000 1.220 343 A HN 0.752 nan 8.150 nan 0.000 0.472 344 M N 2.023 121.510 119.600 -0.187 0.000 2.327 344 M HA 0.528 5.008 4.480 -0.000 0.000 0.298 344 M C -0.250 176.112 176.300 0.103 0.000 1.065 344 M CA -0.205 55.045 55.300 -0.082 0.000 0.916 344 M CB 2.565 35.065 32.600 -0.167 0.000 1.630 344 M HN 0.948 nan 8.290 nan 0.000 0.442 345 S N 1.656 117.542 115.700 0.310 0.000 2.625 345 S HA 0.920 5.390 4.470 -0.000 0.000 0.271 345 S C -1.320 173.531 174.600 0.419 0.000 1.161 345 S CA -0.843 57.545 58.200 0.313 0.000 0.820 345 S CB 1.913 65.289 63.200 0.293 0.000 1.137 345 S HN 0.574 nan 8.310 nan 0.000 0.470 346 V N 0.565 120.669 119.914 0.316 0.000 2.638 346 V HA 0.916 5.036 4.120 -0.000 0.000 0.306 346 V C -0.709 175.558 176.094 0.288 0.000 1.052 346 V CA -0.545 61.910 62.300 0.259 0.000 0.885 346 V CB 0.888 32.763 31.823 0.086 0.000 0.999 346 V HN 1.221 nan 8.190 nan 0.000 0.424 347 W N 3.493 124.770 121.300 -0.039 0.000 2.989 347 W HA 0.816 5.476 4.660 -0.000 0.000 0.344 347 W C -2.467 174.068 176.519 0.026 0.000 1.233 347 W CA -1.121 56.158 57.345 -0.109 0.000 1.187 347 W CB 1.239 30.675 29.460 -0.039 0.000 1.443 347 W HN 0.817 nan 8.180 nan 0.000 0.573 348 W N 0.346 121.747 121.300 0.168 0.000 3.040 348 W HA 0.738 5.398 4.660 -0.000 0.000 0.344 348 W C -1.433 175.173 176.519 0.145 0.000 1.201 348 W CA -2.723 54.597 57.345 -0.041 0.000 1.119 348 W CB 0.673 30.106 29.460 -0.044 0.000 1.478 348 W HN 0.519 nan 8.180 nan 0.000 0.586 349 S N 0.235 116.177 115.700 0.404 0.000 2.789 349 S HA 0.232 4.702 4.470 -0.000 0.000 0.286 349 S C 0.206 174.976 174.600 0.283 0.000 1.153 349 S CA -0.304 58.130 58.200 0.390 0.000 1.084 349 S CB 1.151 64.571 63.200 0.365 0.000 1.036 349 S HN 0.518 nan 8.310 nan 0.000 0.484 350 E N 3.607 123.940 120.200 0.221 0.000 2.265 350 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 350 E C 1.740 178.494 176.600 0.256 0.000 0.996 350 E CA 1.654 58.155 56.400 0.169 0.000 0.832 350 E CB -0.239 29.526 29.700 0.109 0.000 0.756 350 E HN 0.832 nan 8.360 nan 0.000 0.491 351 G N -0.188 108.734 108.800 0.205 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 0.842 175.741 174.900 -0.001 0.000 1.141 351 G CA 0.783 45.947 45.100 0.107 0.000 0.806 351 G HN 0.391 nan 8.290 nan 0.000 0.530 352 D N -2.275 118.154 120.400 0.048 0.000 2.497 352 D HA 0.036 4.676 4.640 -0.000 0.000 0.256 352 D C 0.701 176.997 176.300 -0.007 0.000 1.273 352 D CA -0.616 53.343 54.000 -0.068 0.000 0.812 352 D CB -0.333 40.529 40.800 0.102 0.000 1.190 352 D HN 0.054 nan 8.370 nan 0.000 0.524 353 F N 0.256 120.201 119.950 -0.008 0.000 3.034 353 F HA -0.249 4.278 4.527 -0.000 0.000 0.286 353 F C 0.920 176.616 175.800 -0.173 0.000 0.804 353 F CA 0.626 58.573 58.000 -0.088 0.000 1.161 353 F CB -2.445 36.497 39.000 -0.097 0.000 1.317 353 F HN 0.164 nan 8.300 nan 0.000 0.453 354 M N -1.878 117.695 119.600 -0.045 0.000 2.653 354 M HA -0.256 4.224 4.480 -0.000 0.000 0.203 354 M C 1.284 177.262 176.300 -0.535 0.000 0.502 354 M CA 0.953 55.972 55.300 -0.468 0.000 0.601 354 M CB -1.316 30.947 32.600 -0.562 0.000 2.228 354 M HN 0.429 nan 8.290 nan 0.000 0.711 355 A N 0.265 122.957 122.820 -0.214 0.000 1.940 355 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 355 A C 1.620 179.111 177.584 -0.155 0.000 1.176 355 A CA 1.892 53.849 52.037 -0.133 0.000 0.631 355 A CB -0.953 18.035 19.000 -0.021 0.000 0.814 355 A HN 1.043 nan 8.150 nan 0.000 0.446 356 W N -0.952 120.322 121.300 -0.044 0.000 2.421 356 W HA -0.017 4.642 4.660 -0.000 0.000 0.270 356 W C 1.297 177.733 176.519 -0.138 0.000 1.233 356 W CA 1.059 58.358 57.345 -0.076 0.000 1.226 356 W CB -0.735 28.682 29.460 -0.072 0.000 1.121 356 W HN 0.326 nan 8.180 nan 0.000 0.579 357 L N 2.408 123.099 121.223 -0.887 0.000 2.221 357 L HA 0.071 4.411 4.340 -0.000 0.000 0.202 357 L C 1.075 177.732 176.870 -0.354 0.000 1.074 357 L CA 2.322 56.688 54.840 -0.790 0.000 0.795 357 L CB -0.522 40.703 42.059 -1.390 0.000 0.960 357 L HN -0.051 nan 8.230 nan 0.000 0.458 358 D N -2.124 118.090 120.400 -0.310 0.000 2.620 358 D HA 0.163 4.803 4.640 -0.000 0.000 0.260 358 D C 0.010 176.254 176.300 -0.094 0.000 1.367 358 D CA -0.197 53.708 54.000 -0.160 0.000 0.805 358 D CB 0.033 40.732 40.800 -0.168 0.000 1.096 358 D HN 0.344 nan 8.370 nan 0.000 0.488 359 Q N -0.225 119.530 119.800 -0.075 0.000 2.433 359 Q HA 0.564 4.903 4.340 -0.000 0.000 0.279 359 Q C 0.722 176.714 176.000 -0.012 0.000 1.105 359 Q CA -0.763 55.019 55.803 -0.034 0.000 0.815 359 Q CB 2.419 31.142 28.738 -0.025 0.000 1.403 359 Q HN 0.142 nan 8.270 nan 0.000 0.435 360 G N 0.108 108.907 108.800 -0.002 0.000 2.629 360 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.313 360 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.313 360 G C 0.820 175.725 174.900 0.008 0.000 1.217 360 G CA 0.732 45.834 45.100 0.005 0.000 0.994 360 G HN 0.986 nan 8.290 nan 0.000 0.549 361 V N -1.427 118.493 119.914 0.010 0.000 3.141 361 V HA 0.447 4.567 4.120 -0.000 0.000 0.265 361 V C 2.742 178.847 176.094 0.017 0.000 1.126 361 V CA 2.329 64.636 62.300 0.010 0.000 1.141 361 V CB -0.755 31.070 31.823 0.003 0.000 0.743 361 V HN 1.971 nan 8.190 nan 0.000 0.492 362 A N -0.166 122.665 122.820 0.017 0.000 2.178 362 A HA 0.665 4.985 4.320 -0.000 0.000 0.211 362 A C 1.248 178.841 177.584 0.015 0.000 1.157 362 A CA 0.950 53.000 52.037 0.021 0.000 0.780 362 A CB -0.290 18.720 19.000 0.016 0.000 0.828 362 A HN 1.184 nan 8.150 nan 0.000 0.476 363 G N -1.520 107.286 108.800 0.010 0.000 2.317 363 G HA2 0.383 4.343 3.960 -0.000 0.000 0.293 363 G HA3 0.383 4.343 3.960 -0.000 0.000 0.293 363 G C -2.962 171.943 174.900 0.009 0.000 1.287 363 G CA 0.187 45.296 45.100 0.014 0.000 0.850 363 G HN -0.171 nan 8.290 nan 0.000 0.515 364 P HA 0.262 nan 4.420 nan 0.000 0.262 364 P C 0.363 177.659 177.300 -0.007 0.000 1.304 364 P CA -0.032 63.074 63.100 0.009 0.000 0.859 364 P CB 0.002 31.715 31.700 0.022 0.000 1.310 365 c N 1.875 120.462 118.600 -0.022 0.000 2.536 365 c HA 0.286 4.856 4.570 -0.000 0.000 0.396 365 c C 1.179 175.262 174.090 -0.012 0.000 1.279 365 c CA -0.219 56.094 56.329 -0.027 0.000 2.148 365 c CB 0.156 42.638 42.510 -0.048 0.000 2.584 365 c HN 0.351 nan 8.230 nan 0.000 0.579 366 D N 1.598 121.994 120.400 -0.008 0.000 2.398 366 D HA 0.375 5.014 4.640 -0.000 0.000 0.264 366 D C 0.760 177.078 176.300 0.030 0.000 1.263 366 D CA -0.291 53.713 54.000 0.006 0.000 1.037 366 D CB 0.423 41.225 40.800 0.004 0.000 1.101 366 D HN 0.502 nan 8.370 nan 0.000 0.551 367 A N -1.514 121.334 122.820 0.047 0.000 2.238 367 A HA 0.161 4.481 4.320 -0.000 0.000 0.208 367 A C 1.432 179.136 177.584 0.201 0.000 1.177 367 A CA 1.321 53.414 52.037 0.093 0.000 0.804 367 A CB -0.805 18.227 19.000 0.053 0.000 0.823 367 A HN 0.688 nan 8.150 nan 0.000 0.482 368 T N -3.877 110.750 114.554 0.123 0.000 3.028 368 T HA 0.046 4.396 4.350 -0.000 0.000 0.262 368 T C 1.279 175.914 174.700 -0.108 0.000 0.916 368 T CA 0.549 62.705 62.100 0.094 0.000 0.873 368 T CB -0.418 68.482 68.868 0.054 0.000 1.232 368 T HN 0.562 nan 8.240 nan 0.000 0.529 369 E N 1.876 122.026 120.200 -0.084 0.000 2.265 369 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 369 E C 2.093 178.562 176.600 -0.220 0.000 0.996 369 E CA 1.136 57.455 56.400 -0.135 0.000 0.832 369 E CB -0.738 28.911 29.700 -0.086 0.000 0.756 369 E HN 0.556 nan 8.360 nan 0.000 0.491 370 G N 1.486 110.140 108.800 -0.242 0.000 2.920 370 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.208 370 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.208 370 G C 0.237 174.743 174.900 -0.657 0.000 1.159 370 G CA -0.116 44.804 45.100 -0.300 0.000 0.784 370 G HN 0.170 nan 8.290 nan 0.000 0.535 371 D N 0.706 120.472 120.400 -1.056 0.000 2.424 371 D HA 0.093 4.733 4.640 -0.000 0.000 0.244 371 D C -1.208 174.595 176.300 -0.828 0.000 1.134 371 D CA -1.843 51.283 54.000 -1.455 0.000 0.881 371 D CB 1.914 41.988 40.800 -1.210 0.000 1.191 371 D HN -0.043 nan 8.370 nan 0.000 0.445 372 P HA -0.160 nan 4.420 nan 0.000 0.216 372 P C 1.035 177.868 177.300 -0.778 0.000 1.150 372 P CA 1.609 63.980 63.100 -1.215 0.000 0.843 372 P CB 0.264 30.809 31.700 -1.925 0.000 0.787 373 K N -0.990 119.093 120.400 -0.528 0.000 2.057 373 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 373 K C 1.807 178.260 176.600 -0.245 0.000 1.049 373 K CA 1.365 57.466 56.287 -0.309 0.000 0.931 373 K CB -0.334 32.025 32.500 -0.236 0.000 0.714 373 K HN 0.134 nan 8.250 nan 0.000 0.440 374 N N 0.655 119.181 118.700 -0.290 0.000 2.290 374 N HA -0.014 4.726 4.740 -0.000 0.000 0.179 374 N C 1.841 177.243 175.510 -0.180 0.000 1.016 374 N CA 0.802 53.727 53.050 -0.208 0.000 0.871 374 N CB -0.042 38.313 38.487 -0.221 0.000 0.987 374 N HN 0.134 nan 8.380 nan 0.000 0.431 375 I N 1.369 121.795 120.570 -0.239 0.000 2.151 375 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 375 I C 2.213 178.305 176.117 -0.043 0.000 1.080 375 I CA 1.181 62.402 61.300 -0.132 0.000 1.339 375 I CB -0.496 37.442 38.000 -0.103 0.000 1.039 375 I HN -0.007 nan 8.210 nan 0.000 0.409 376 V N -1.567 118.319 119.914 -0.047 0.000 2.913 376 V HA -0.183 3.937 4.120 -0.000 0.000 0.260 376 V C 2.131 178.221 176.094 -0.008 0.000 1.098 376 V CA 1.374 63.687 62.300 0.023 0.000 1.121 376 V CB -0.926 30.932 31.823 0.058 0.000 0.714 376 V HN 0.390 nan 8.190 nan 0.000 0.487 377 K N 0.569 120.944 120.400 -0.042 0.000 2.044 377 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 377 K C 2.213 178.796 176.600 -0.028 0.000 1.049 377 K CA 1.353 57.618 56.287 -0.036 0.000 0.945 377 K CB -0.363 32.105 32.500 -0.052 0.000 0.724 377 K HN 0.453 nan 8.250 nan 0.000 0.440 378 V N 0.871 120.764 119.914 -0.036 0.000 2.307 378 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 378 V C 0.815 176.902 176.094 -0.011 0.000 1.045 378 V CA 1.319 63.602 62.300 -0.027 0.000 1.024 378 V CB -0.258 31.544 31.823 -0.036 0.000 0.651 378 V HN 0.363 nan 8.190 nan 0.000 0.449 379 Q N -0.618 119.184 119.800 0.003 0.000 2.295 379 Q HA 0.311 4.651 4.340 -0.000 0.000 0.259 379 Q C -2.350 173.672 176.000 0.036 0.000 0.966 379 Q CA -1.816 53.997 55.803 0.016 0.000 0.763 379 Q CB 2.187 30.935 28.738 0.016 0.000 1.283 379 Q HN 0.089 nan 8.270 nan 0.000 0.445 380 P HA -0.089 nan 4.420 nan 0.000 0.216 380 P C -0.401 176.927 177.300 0.048 0.000 1.150 380 P CA 1.085 64.208 63.100 0.038 0.000 0.837 380 P CB 0.371 32.084 31.700 0.022 0.000 0.786 381 N N -0.368 118.352 118.700 0.032 0.000 2.841 381 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 381 N C -2.765 172.754 175.510 0.014 0.000 1.396 381 N CA -1.354 51.709 53.050 0.021 0.000 0.823 381 N CB 1.146 39.638 38.487 0.008 0.000 1.162 381 N HN 0.066 nan 8.380 nan 0.000 0.503 382 P HA -0.013 nan 4.420 nan 0.000 0.265 382 P C -0.319 176.972 177.300 -0.015 0.000 1.193 382 P CA 0.571 63.681 63.100 0.017 0.000 0.765 382 P CB 0.617 32.347 31.700 0.049 0.000 0.823 383 E N 1.001 121.192 120.200 -0.014 0.000 2.437 383 E HA 0.703 5.053 4.350 -0.000 0.000 0.280 383 E C -1.971 174.603 176.600 -0.044 0.000 1.044 383 E CA -1.181 55.202 56.400 -0.028 0.000 0.826 383 E CB 1.692 31.377 29.700 -0.026 0.000 1.358 383 E HN 0.186 nan 8.360 nan 0.000 0.459 384 V N 0.527 120.391 119.914 -0.084 0.000 2.932 384 V HA 0.590 4.710 4.120 -0.000 0.000 0.307 384 V C -1.651 174.283 176.094 -0.266 0.000 1.147 384 V CA -0.112 62.072 62.300 -0.194 0.000 0.951 384 V CB 2.475 34.141 31.823 -0.262 0.000 1.031 384 V HN 0.869 nan 8.190 nan 0.000 0.426 385 T N 7.176 121.549 114.554 -0.301 0.000 2.786 385 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 385 T C -1.033 173.499 174.700 -0.279 0.000 0.992 385 T CA 0.059 62.035 62.100 -0.207 0.000 0.954 385 T CB 0.636 69.451 68.868 -0.087 0.000 0.934 385 T HN 0.408 nan 8.240 nan 0.000 0.440 386 F N 2.619 122.588 119.950 0.033 0.000 2.443 386 F HA 0.683 5.210 4.527 -0.000 0.000 0.335 386 F C 0.981 176.806 175.800 0.041 0.000 1.104 386 F CA -0.536 57.486 58.000 0.037 0.000 1.013 386 F CB 1.663 40.647 39.000 -0.028 0.000 1.136 386 F HN 0.607 nan 8.300 nan 0.000 0.470 387 S N 0.990 116.838 115.700 0.245 0.000 2.688 387 S HA 0.464 4.934 4.470 -0.000 0.000 0.275 387 S C -0.515 174.173 174.600 0.146 0.000 1.175 387 S CA -1.098 57.192 58.200 0.151 0.000 0.818 387 S CB 1.356 64.606 63.200 0.084 0.000 1.157 387 S HN 0.633 nan 8.310 nan 0.000 0.482 388 N N 0.072 118.850 118.700 0.129 0.000 2.705 388 N HA -0.147 4.593 4.740 -0.000 0.000 0.255 388 N C -0.890 174.686 175.510 0.110 0.000 1.008 388 N CA 0.556 53.687 53.050 0.135 0.000 0.742 388 N CB -1.627 36.874 38.487 0.023 0.000 0.906 388 N HN 0.685 nan 8.380 nan 0.000 0.541 389 I N 0.902 121.539 120.570 0.111 0.000 2.471 389 I HA 0.080 4.250 4.170 -0.000 0.000 0.286 389 I C 0.901 176.998 176.117 -0.032 0.000 1.079 389 I CA 0.173 61.447 61.300 -0.043 0.000 1.398 389 I CB 0.526 38.489 38.000 -0.063 0.000 1.403 389 I HN 0.099 nan 8.210 nan 0.000 0.530 390 R N 6.420 126.798 120.500 -0.203 0.000 2.502 390 R HA 0.654 4.994 4.340 -0.000 0.000 0.300 390 R C -1.294 174.867 176.300 -0.233 0.000 0.984 390 R CA -0.468 55.566 56.100 -0.111 0.000 0.882 390 R CB 1.817 32.057 30.300 -0.100 0.000 1.180 390 R HN 0.499 nan 8.270 nan 0.000 0.444 391 I N 1.828 122.334 120.570 -0.106 0.000 2.474 391 I HA 0.829 4.998 4.170 -0.000 0.000 0.294 391 I C 0.565 176.708 176.117 0.044 0.000 1.005 391 I CA -0.378 60.910 61.300 -0.021 0.000 1.113 391 I CB 2.342 40.379 38.000 0.062 0.000 1.289 391 I HN 0.764 nan 8.210 nan 0.000 0.436 392 G N 3.681 112.526 108.800 0.076 0.000 2.323 392 G HA2 0.192 4.152 3.960 -0.000 0.000 0.291 392 G HA3 0.192 4.152 3.960 -0.000 0.000 0.291 392 G C -1.622 173.315 174.900 0.061 0.000 1.278 392 G CA -0.913 44.224 45.100 0.062 0.000 0.860 392 G HN 0.637 nan 8.290 nan 0.000 0.504 393 E N 0.006 120.230 120.200 0.040 0.000 2.415 393 E HA 0.261 4.611 4.350 -0.000 0.000 0.262 393 E C 0.020 176.632 176.600 0.020 0.000 1.038 393 E CA -0.249 56.170 56.400 0.032 0.000 0.921 393 E CB 1.254 30.965 29.700 0.019 0.000 0.950 393 E HN 0.424 nan 8.360 nan 0.000 0.438 394 I N 2.163 122.741 120.570 0.013 0.000 2.741 394 I HA -0.005 4.165 4.170 -0.000 0.000 0.288 394 I C 1.380 177.488 176.117 -0.015 0.000 1.192 394 I CA 1.608 62.902 61.300 -0.011 0.000 1.426 394 I CB -0.124 37.856 38.000 -0.033 0.000 1.367 394 I HN 0.995 nan 8.210 nan 0.000 0.563 395 G N 4.192 112.986 108.800 -0.010 0.000 2.176 395 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.232 395 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.232 395 G C 0.689 175.585 174.900 -0.006 0.000 0.986 395 G CA 0.376 45.471 45.100 -0.008 0.000 0.643 395 G HN 0.740 nan 8.290 nan 0.000 0.522 396 S N -0.794 114.903 115.700 -0.006 0.000 2.603 396 S HA 0.239 4.709 4.470 -0.000 0.000 0.232 396 S C 1.868 176.456 174.600 -0.021 0.000 1.016 396 S CA 1.379 59.572 58.200 -0.011 0.000 0.976 396 S CB 0.244 63.441 63.200 -0.004 0.000 0.921 396 S HN 1.211 nan 8.310 nan 0.000 0.516 397 T N 0.022 114.562 114.554 -0.025 0.000 3.065 397 T HA 0.320 4.670 4.350 -0.000 0.000 0.252 397 T C 0.841 175.500 174.700 -0.068 0.000 1.099 397 T CA 0.560 62.628 62.100 -0.052 0.000 1.063 397 T CB -0.224 68.607 68.868 -0.062 0.000 0.948 397 T HN 0.576 nan 8.240 nan 0.000 0.506 398 S N 0.000 115.678 115.700 -0.036 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 398 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517