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_D DATA FIRST_RESID 2 DATA SEQUENCE TPDKAKEQHP KLETYRcTKA SGcKKQTNYI VADAGIHGIR QKNGAGcGDW DATA SEQUENCE GQKPNATAcP DEAScAKNcI LSGMDSNAYK NAGITTSGNK LRLQQLINNQ DATA SEQUENCE LVSPRVYLLE ENKKKYEMLH LTGTEFSFDV EMEKLPcGMN GALYLSEMPQ DATA SEQUENCE DGGKSTSRNS KAGAYYGAGY cDAQcYVTPF INGVGNIKGQ GVccNELDIW DATA SEQUENCE EANSRATHIA PHPcSKPGLY GcTGDEcGSS GIcDKAGcGW NHNRINVTDF DATA SEQUENCE YGRGKQYKVD STRKFTVTSQ FVANKQGDLI ELHRHYIQDN KVIESAVVNI DATA SEQUENCE SGPPKINFIN DKYcAATGAN EYMRLGGTKQ MGDAMSRGMV LAMSVWWSEG DATA SEQUENCE DFMAWLDQGV AGPcDATEGD PKNIVKVQPN PEVTFSNIRI GEIGSTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.590 174.700 -0.184 0.000 1.109 2 T CA 0.000 62.028 62.100 -0.121 0.000 1.349 2 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 3 P HA 0.250 nan 4.420 nan 0.000 0.269 3 P C -0.280 176.886 177.300 -0.223 0.000 1.209 3 P CA -0.175 62.678 63.100 -0.412 0.000 0.776 3 P CB 0.465 31.716 31.700 -0.749 0.000 0.876 4 D N 1.868 122.154 120.400 -0.191 0.000 2.425 4 D HA 0.126 4.766 4.640 0.000 0.000 0.274 4 D C 0.236 176.504 176.300 -0.052 0.000 1.242 4 D CA -0.200 53.745 54.000 -0.092 0.000 1.060 4 D CB 0.236 40.998 40.800 -0.063 0.000 1.112 4 D HN 0.143 nan 8.370 nan 0.000 0.561 5 K N -0.812 119.579 120.400 -0.014 0.000 2.397 5 K HA 0.491 4.811 4.320 0.000 0.000 0.202 5 K C 0.237 176.862 176.600 0.041 0.000 1.022 5 K CA -0.275 56.022 56.287 0.016 0.000 1.141 5 K CB 0.477 32.982 32.500 0.008 0.000 0.857 5 K HN 0.455 nan 8.250 nan 0.000 0.514 6 A N 2.617 125.461 122.820 0.041 0.000 2.445 6 A HA 0.118 4.438 4.320 0.000 0.000 0.242 6 A C 0.103 177.750 177.584 0.106 0.000 1.075 6 A CA -0.418 51.654 52.037 0.059 0.000 0.777 6 A CB 0.076 19.104 19.000 0.047 0.000 1.013 6 A HN 0.416 nan 8.150 nan 0.000 0.493 7 K N 1.367 121.821 120.400 0.089 0.000 2.401 7 K HA 0.265 4.585 4.320 0.000 0.000 0.278 7 K C -0.459 176.214 176.600 0.121 0.000 1.018 7 K CA -0.111 56.238 56.287 0.104 0.000 0.981 7 K CB 0.705 33.243 32.500 0.064 0.000 0.933 7 K HN 0.560 nan 8.250 nan 0.000 0.477 8 E N 3.004 123.279 120.200 0.126 0.000 2.109 8 E HA 0.044 4.394 4.350 0.000 0.000 0.278 8 E C -1.155 175.338 176.600 -0.177 0.000 0.954 8 E CA -0.258 56.145 56.400 0.006 0.000 0.779 8 E CB 1.088 30.713 29.700 -0.125 0.000 1.093 8 E HN 0.523 nan 8.360 nan 0.000 0.401 9 Q N 3.791 123.529 119.800 -0.103 0.000 2.560 9 Q HA 0.223 4.563 4.340 0.000 0.000 0.238 9 Q C -1.030 174.804 176.000 -0.278 0.000 1.079 9 Q CA -0.571 55.150 55.803 -0.136 0.000 0.866 9 Q CB 0.644 29.366 28.738 -0.027 0.000 1.153 9 Q HN 0.627 nan 8.270 nan 0.000 0.530 10 H N 1.584 120.495 119.070 -0.265 0.000 2.886 10 H HA 0.110 4.666 4.556 0.000 0.000 0.329 10 H C -2.130 173.043 175.328 -0.259 0.000 1.044 10 H CA -1.574 54.215 56.048 -0.432 0.000 1.456 10 H CB -0.095 29.513 29.762 -0.256 0.000 1.464 10 H HN 0.322 nan 8.280 nan 0.000 0.573 11 P HA -0.015 nan 4.420 nan 0.000 0.265 11 P C -0.215 177.081 177.300 -0.007 0.000 1.193 11 P CA -0.088 62.927 63.100 -0.141 0.000 0.765 11 P CB 0.593 32.173 31.700 -0.200 0.000 0.823 12 K N 2.845 123.222 120.400 -0.038 0.000 2.185 12 K HA 0.496 4.816 4.320 0.000 0.000 0.271 12 K C -1.045 175.410 176.600 -0.241 0.000 1.013 12 K CA -0.517 55.607 56.287 -0.270 0.000 0.943 12 K CB 0.257 32.625 32.500 -0.219 0.000 0.998 12 K HN 0.295 nan 8.250 nan 0.000 0.468 13 L N 3.036 124.065 121.223 -0.324 0.000 2.528 13 L HA 0.281 4.621 4.340 0.000 0.000 0.267 13 L C -1.381 175.345 176.870 -0.239 0.000 0.961 13 L CA -0.072 54.646 54.840 -0.202 0.000 0.866 13 L CB 1.857 43.836 42.059 -0.133 0.000 1.248 13 L HN 0.734 nan 8.230 nan 0.000 0.404 14 E N 2.472 122.547 120.200 -0.208 0.000 2.338 14 E HA 0.535 4.885 4.350 0.000 0.000 0.272 14 E C -0.352 176.035 176.600 -0.355 0.000 1.029 14 E CA -0.027 56.198 56.400 -0.291 0.000 0.872 14 E CB 0.984 30.539 29.700 -0.242 0.000 1.015 14 E HN 0.675 nan 8.360 nan 0.000 0.417 15 T N -0.345 113.905 114.554 -0.507 0.000 2.865 15 T HA 0.570 4.920 4.350 0.000 0.000 0.294 15 T C -1.173 173.085 174.700 -0.736 0.000 1.119 15 T CA -0.816 61.014 62.100 -0.450 0.000 1.007 15 T CB 0.714 69.468 68.868 -0.189 0.000 1.225 15 T HN 0.323 nan 8.240 nan 0.000 0.515 16 Y N -0.610 119.646 120.300 -0.072 0.000 2.545 16 Y HA 0.779 5.329 4.550 0.000 0.000 0.348 16 Y C 0.084 175.953 175.900 -0.051 0.000 1.002 16 Y CA -1.361 56.704 58.100 -0.057 0.000 1.039 16 Y CB 1.807 40.232 38.460 -0.059 0.000 1.271 16 Y HN 0.395 nan 8.280 nan 0.000 0.467 17 R N 1.381 121.945 120.500 0.106 0.000 2.437 17 R HA 0.706 5.046 4.340 0.000 0.000 0.310 17 R C -1.580 174.764 176.300 0.073 0.000 0.955 17 R CA -0.812 55.328 56.100 0.066 0.000 0.851 17 R CB 1.033 31.358 30.300 0.042 0.000 1.161 17 R HN 0.771 nan 8.270 nan 0.000 0.446 18 c N 0.888 119.520 118.600 0.054 0.000 2.712 18 c HA 0.815 5.385 4.570 0.000 0.000 0.308 18 c C 0.217 174.325 174.090 0.029 0.000 1.201 18 c CA -0.766 55.586 56.329 0.038 0.000 1.554 18 c CB 2.093 44.614 42.510 0.018 0.000 2.117 18 c HN 0.909 nan 8.230 nan 0.000 0.480 19 T N -1.422 113.145 114.554 0.021 0.000 2.906 19 T HA 0.445 4.795 4.350 0.000 0.000 0.295 19 T C 0.390 175.095 174.700 0.008 0.000 1.061 19 T CA -0.805 61.305 62.100 0.016 0.000 1.000 19 T CB 1.468 70.345 68.868 0.016 0.000 1.103 19 T HN 0.658 nan 8.240 nan 0.000 0.486 20 K N 0.834 121.237 120.400 0.005 0.000 2.057 20 K HA -0.024 4.296 4.320 0.000 0.000 0.207 20 K C 2.475 179.075 176.600 -0.001 0.000 1.049 20 K CA 1.386 57.673 56.287 -0.001 0.000 0.931 20 K CB -0.474 32.024 32.500 -0.003 0.000 0.714 20 K HN 0.685 nan 8.250 nan 0.000 0.440 21 A N 1.360 124.181 122.820 0.002 0.000 1.897 21 A HA -0.116 4.204 4.320 0.000 0.000 0.215 21 A C 2.108 179.693 177.584 0.003 0.000 1.181 21 A CA 1.895 53.933 52.037 0.002 0.000 0.620 21 A CB -0.292 18.710 19.000 0.003 0.000 0.821 21 A HN 0.366 nan 8.150 nan 0.000 0.443 22 S N -2.315 113.389 115.700 0.006 0.000 2.539 22 S HA 0.474 4.944 4.470 0.000 0.000 0.221 22 S C 1.067 175.672 174.600 0.008 0.000 0.987 22 S CA 0.978 59.183 58.200 0.007 0.000 0.929 22 S CB -0.391 62.815 63.200 0.011 0.000 0.832 22 S HN 2.048 nan 8.310 nan 0.000 0.492 23 G N 0.556 109.359 108.800 0.004 0.000 2.632 23 G HA2 -0.212 3.748 3.960 0.000 0.000 0.224 23 G HA3 -0.212 3.748 3.960 0.000 0.000 0.224 23 G C -0.438 174.469 174.900 0.012 0.000 1.341 23 G CA -0.523 44.577 45.100 -0.001 0.000 0.880 23 G HN 0.794 nan 8.290 nan 0.000 0.566 24 c N 1.556 120.160 118.600 0.008 0.000 2.273 24 c HA 0.689 5.259 4.570 0.000 0.000 0.328 24 c C 0.247 174.410 174.090 0.121 0.000 1.275 24 c CA -0.959 55.400 56.329 0.048 0.000 1.704 24 c CB 0.666 43.152 42.510 -0.040 0.000 2.326 24 c HN 0.561 nan 8.230 nan 0.000 0.517 25 K N 2.699 123.185 120.400 0.144 0.000 2.185 25 K HA 0.350 4.670 4.320 0.000 0.000 0.269 25 K C -0.154 176.529 176.600 0.139 0.000 0.987 25 K CA -0.419 55.944 56.287 0.126 0.000 0.865 25 K CB 1.364 33.899 32.500 0.058 0.000 1.090 25 K HN 0.621 nan 8.250 nan 0.000 0.450 26 K N 2.267 122.727 120.400 0.100 0.000 2.326 26 K HA 0.086 4.406 4.320 0.000 0.000 0.275 26 K C -0.401 176.091 176.600 -0.180 0.000 1.018 26 K CA 0.095 56.291 56.287 -0.151 0.000 0.962 26 K CB 0.628 33.082 32.500 -0.076 0.000 0.953 26 K HN 0.431 nan 8.250 nan 0.000 0.475 27 Q N 1.442 121.061 119.800 -0.302 0.000 2.389 27 Q HA 0.245 4.585 4.340 0.000 0.000 0.277 27 Q C -1.221 174.639 176.000 -0.233 0.000 1.082 27 Q CA -0.910 54.773 55.803 -0.199 0.000 0.810 27 Q CB 2.473 31.117 28.738 -0.156 0.000 1.374 27 Q HN 0.518 nan 8.270 nan 0.000 0.422 28 T N 2.280 116.728 114.554 -0.177 0.000 2.767 28 T HA 0.427 4.777 4.350 0.000 0.000 0.288 28 T C -0.524 174.027 174.700 -0.249 0.000 0.963 28 T CA -0.292 61.665 62.100 -0.239 0.000 1.019 28 T CB 0.329 69.084 68.868 -0.188 0.000 0.923 28 T HN 0.448 nan 8.240 nan 0.000 0.468 29 N N 0.929 119.413 118.700 -0.361 0.000 2.577 29 N HA 0.686 5.426 4.740 0.000 0.000 0.285 29 N C -1.639 173.519 175.510 -0.587 0.000 1.309 29 N CA -0.731 52.150 53.050 -0.282 0.000 0.798 29 N CB 1.520 39.919 38.487 -0.147 0.000 1.463 29 N HN 0.480 nan 8.380 nan 0.000 0.518 30 Y N -0.096 120.147 120.300 -0.094 0.000 2.576 30 Y HA 0.554 5.104 4.550 0.000 0.000 0.346 30 Y C -0.656 175.178 175.900 -0.111 0.000 1.018 30 Y CA -0.841 57.183 58.100 -0.127 0.000 1.050 30 Y CB 1.353 39.684 38.460 -0.215 0.000 1.280 30 Y HN 0.155 nan 8.280 nan 0.000 0.474 31 I N 2.392 122.991 120.570 0.048 0.000 2.441 31 I HA 0.457 4.627 4.170 0.000 0.000 0.295 31 I C -0.971 175.204 176.117 0.098 0.000 0.994 31 I CA -0.848 60.474 61.300 0.037 0.000 1.144 31 I CB 1.641 39.641 38.000 -0.001 0.000 1.314 31 I HN 0.346 nan 8.210 nan 0.000 0.445 32 V N 5.921 125.948 119.914 0.188 0.000 2.588 32 V HA 0.779 4.899 4.120 0.000 0.000 0.304 32 V C 0.059 176.338 176.094 0.307 0.000 1.042 32 V CA -0.475 62.061 62.300 0.392 0.000 0.877 32 V CB 1.888 33.930 31.823 0.364 0.000 0.996 32 V HN 0.896 nan 8.190 nan 0.000 0.425 33 A N 4.276 127.340 122.820 0.407 0.000 2.351 33 A HA 0.473 4.793 4.320 0.000 0.000 0.257 33 A C 0.136 177.803 177.584 0.139 0.000 1.087 33 A CA -0.091 51.989 52.037 0.073 0.000 0.798 33 A CB 0.255 19.106 19.000 -0.249 0.000 1.033 33 A HN 1.043 nan 8.150 nan 0.000 0.488 34 D N 0.533 120.908 120.400 -0.042 0.000 2.406 34 D HA 0.272 4.912 4.640 0.000 0.000 0.234 34 D C 1.350 177.850 176.300 0.334 0.000 1.196 34 D CA 0.961 55.067 54.000 0.178 0.000 0.881 34 D CB 0.673 41.501 40.800 0.046 0.000 1.205 34 D HN 0.577 nan 8.370 nan 0.000 0.453 35 A N 2.491 125.512 122.820 0.334 0.000 1.883 35 A HA -0.080 4.240 4.320 0.000 0.000 0.217 35 A C 2.161 179.847 177.584 0.171 0.000 1.186 35 A CA 2.072 54.236 52.037 0.211 0.000 0.624 35 A CB -1.437 17.632 19.000 0.115 0.000 0.822 35 A HN 0.705 nan 8.150 nan 0.000 0.444 36 G N -0.043 108.842 108.800 0.142 0.000 2.469 36 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 36 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 36 G C 1.477 176.420 174.900 0.072 0.000 1.136 36 G CA 1.222 46.386 45.100 0.106 0.000 0.759 36 G HN 0.515 nan 8.290 nan 0.000 0.562 37 I N -0.141 120.458 120.570 0.048 0.000 2.493 37 I HA -0.109 4.061 4.170 0.000 0.000 0.254 37 I C 2.392 178.450 176.117 -0.098 0.000 1.160 37 I CA 0.756 62.023 61.300 -0.054 0.000 1.445 37 I CB -0.241 37.680 38.000 -0.131 0.000 1.086 37 I HN 0.148 nan 8.210 nan 0.000 0.433 38 H N 0.998 120.021 119.070 -0.079 0.000 2.421 38 H HA 0.059 4.615 4.556 0.000 0.000 0.298 38 H C 1.009 176.289 175.328 -0.080 0.000 1.087 38 H CA 1.087 57.082 56.048 -0.089 0.000 1.330 38 H CB -0.272 29.465 29.762 -0.041 0.000 1.388 38 H HN 0.369 nan 8.280 nan 0.000 0.526 39 G N -0.146 108.685 108.800 0.052 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 -0.792 174.106 174.900 -0.004 0.000 1.113 39 G CA -0.448 44.660 45.100 0.014 0.000 0.974 39 G HN 0.224 nan 8.290 nan 0.000 0.492 40 I N 2.608 123.176 120.570 -0.003 0.000 2.411 40 I HA 0.609 4.779 4.170 0.000 0.000 0.284 40 I C 0.507 176.640 176.117 0.027 0.000 1.012 40 I CA -0.574 60.708 61.300 -0.031 0.000 1.119 40 I CB 1.614 39.557 38.000 -0.094 0.000 1.261 40 I HN 0.518 nan 8.210 nan 0.000 0.448 41 R N 4.067 124.575 120.500 0.013 0.000 2.799 41 R HA 0.497 4.837 4.340 0.000 0.000 0.270 41 R C -0.915 175.402 176.300 0.029 0.000 1.010 41 R CA -0.917 55.202 56.100 0.033 0.000 0.916 41 R CB 2.099 32.411 30.300 0.019 0.000 1.228 41 R HN 0.490 nan 8.270 nan 0.000 0.469 42 Q N 1.033 120.855 119.800 0.037 0.000 2.407 42 Q HA 0.151 4.491 4.340 0.000 0.000 0.214 42 Q C 0.498 176.508 176.000 0.017 0.000 1.043 42 Q CA -0.487 55.334 55.803 0.030 0.000 0.983 42 Q CB 0.618 29.375 28.738 0.032 0.000 1.211 42 Q HN 0.213 nan 8.270 nan 0.000 0.564 43 K N 1.058 121.465 120.400 0.013 0.000 2.288 43 K HA -0.074 4.246 4.320 0.000 0.000 0.201 43 K C 1.050 177.654 176.600 0.008 0.000 1.048 43 K CA 0.768 57.059 56.287 0.007 0.000 0.956 43 K CB -0.269 32.235 32.500 0.006 0.000 0.746 43 K HN 0.582 nan 8.250 nan 0.000 0.461 44 N N -0.136 118.571 118.700 0.011 0.000 2.322 44 N HA 0.041 4.781 4.740 0.000 0.000 0.216 44 N C 0.938 176.455 175.510 0.012 0.000 1.144 44 N CA 0.664 53.721 53.050 0.011 0.000 0.830 44 N CB 0.165 38.659 38.487 0.011 0.000 1.034 44 N HN 0.176 nan 8.380 nan 0.000 0.484 45 G N -1.293 107.514 108.800 0.013 0.000 2.220 45 G HA2 -0.302 3.658 3.960 0.000 0.000 0.269 45 G HA3 -0.302 3.658 3.960 0.000 0.000 0.269 45 G C 0.450 175.362 174.900 0.020 0.000 0.977 45 G CA 0.423 45.532 45.100 0.014 0.000 0.634 45 G HN 0.877 nan 8.290 nan 0.000 0.539 46 A N 0.175 123.009 122.820 0.023 0.000 2.366 46 A HA 0.680 5.000 4.320 0.000 0.000 0.250 46 A C 1.246 178.853 177.584 0.039 0.000 1.099 46 A CA 1.054 53.108 52.037 0.029 0.000 0.794 46 A CB 0.163 19.179 19.000 0.027 0.000 1.056 46 A HN 1.759 nan 8.150 nan 0.000 0.499 47 G N -2.025 106.804 108.800 0.048 0.000 2.522 47 G HA2 0.399 4.359 3.960 0.000 0.000 0.304 47 G HA3 0.399 4.359 3.960 0.000 0.000 0.304 47 G C 0.223 175.173 174.900 0.085 0.000 1.210 47 G CA -0.033 45.108 45.100 0.069 0.000 0.960 47 G HN 0.796 nan 8.290 nan 0.000 0.497 48 c N -0.066 118.615 118.600 0.135 0.000 2.780 48 c HA 0.672 5.242 4.570 0.000 0.000 0.287 48 c C 1.155 175.294 174.090 0.082 0.000 1.288 48 c CA 0.235 56.654 56.329 0.151 0.000 1.713 48 c CB -1.451 41.249 42.510 0.317 0.000 1.955 48 c HN 1.258 nan 8.230 nan 0.000 0.613 49 G N 0.733 109.581 108.800 0.079 0.000 2.379 49 G HA2 0.130 4.090 3.960 0.000 0.000 0.609 49 G HA3 0.130 4.090 3.960 0.000 0.000 0.609 49 G C -1.919 173.029 174.900 0.080 0.000 1.484 49 G CA -0.800 44.321 45.100 0.034 0.000 0.921 49 G HN 0.073 nan 8.290 nan 0.000 0.658 50 D N -0.335 120.107 120.400 0.071 0.000 2.217 50 D HA 0.417 5.057 4.640 0.000 0.000 0.248 50 D C 0.291 176.676 176.300 0.143 0.000 1.008 50 D CA -0.162 53.913 54.000 0.125 0.000 0.914 50 D CB 1.429 42.300 40.800 0.117 0.000 1.182 50 D HN 0.563 nan 8.370 nan 0.000 0.451 51 W N 1.051 122.357 121.300 0.010 0.000 2.391 51 W HA 0.211 4.871 4.660 0.000 0.000 0.339 51 W C 1.375 177.880 176.519 -0.023 0.000 1.252 51 W CA 1.770 59.108 57.345 -0.011 0.000 1.304 51 W CB 0.207 29.638 29.460 -0.047 0.000 1.179 51 W HN 0.674 nan 8.180 nan 0.000 0.567 52 G N 2.385 110.711 108.800 -0.788 0.000 2.175 52 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 52 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 52 G C -0.012 174.719 174.900 -0.282 0.000 0.982 52 G CA 0.273 44.981 45.100 -0.654 0.000 0.641 52 G HN 0.550 nan 8.290 nan 0.000 0.527 53 Q N -0.149 119.537 119.800 -0.190 0.000 2.544 53 Q HA 0.487 4.827 4.340 0.000 0.000 0.291 53 Q C 0.144 176.067 176.000 -0.128 0.000 1.068 53 Q CA -0.689 55.042 55.803 -0.120 0.000 0.785 53 Q CB 1.297 29.999 28.738 -0.061 0.000 1.481 53 Q HN 0.603 nan 8.270 nan 0.000 0.430 54 K N 0.661 120.994 120.400 -0.112 0.000 2.180 54 K HA 0.449 4.769 4.320 0.000 0.000 0.251 54 K C -2.243 174.267 176.600 -0.150 0.000 1.014 54 K CA -1.510 54.696 56.287 -0.135 0.000 0.913 54 K CB -0.493 31.940 32.500 -0.111 0.000 1.008 54 K HN 0.226 nan 8.250 nan 0.000 0.490 55 P HA -0.087 nan 4.420 nan 0.000 0.272 55 P C -0.592 176.632 177.300 -0.128 0.000 1.230 55 P CA -0.341 62.610 63.100 -0.247 0.000 0.788 55 P CB 0.325 31.761 31.700 -0.441 0.000 0.949 56 N N 1.316 119.970 118.700 -0.075 0.000 2.315 56 N HA -0.132 4.608 4.740 0.000 0.000 0.270 56 N C 1.249 176.737 175.510 -0.036 0.000 1.329 56 N CA 0.371 53.401 53.050 -0.033 0.000 0.860 56 N CB 0.409 38.896 38.487 -0.000 0.000 1.095 56 N HN 0.381 nan 8.380 nan 0.000 0.487 57 A N 3.488 126.289 122.820 -0.032 0.000 2.125 57 A HA -0.130 4.190 4.320 0.000 0.000 0.219 57 A C 1.856 179.430 177.584 -0.017 0.000 1.156 57 A CA 1.819 53.839 52.037 -0.029 0.000 0.671 57 A CB -0.281 18.703 19.000 -0.025 0.000 0.794 57 A HN 0.790 nan 8.150 nan 0.000 0.459 58 T N -0.875 113.674 114.554 -0.009 0.000 2.939 58 T HA 0.260 4.610 4.350 0.000 0.000 0.254 58 T C 2.093 176.794 174.700 0.002 0.000 1.041 58 T CA 0.893 62.992 62.100 -0.002 0.000 1.142 58 T CB -0.237 68.632 68.868 0.002 0.000 0.874 58 T HN 0.488 nan 8.240 nan 0.000 0.452 59 A N 0.272 123.096 122.820 0.007 0.000 2.072 59 A HA 0.190 4.510 4.320 0.000 0.000 0.216 59 A C 1.443 179.037 177.584 0.015 0.000 1.156 59 A CA 0.310 52.357 52.037 0.018 0.000 0.701 59 A CB -0.384 18.637 19.000 0.035 0.000 0.816 59 A HN 0.578 nan 8.150 nan 0.000 0.458 60 c N 0.244 118.841 118.600 -0.005 0.000 3.401 60 c HA 0.345 4.915 4.570 0.000 0.000 0.204 60 c C -1.637 172.435 174.090 -0.031 0.000 1.522 60 c CA -0.721 55.596 56.329 -0.020 0.000 1.409 60 c CB 0.376 42.848 42.510 -0.063 0.000 1.967 60 c HN 0.454 nan 8.230 nan 0.000 0.496 61 P HA -0.033 nan 4.420 nan 0.000 0.225 61 P C -0.065 177.222 177.300 -0.022 0.000 1.156 61 P CA 1.572 64.660 63.100 -0.020 0.000 0.787 61 P CB 0.230 31.923 31.700 -0.012 0.000 0.802 62 D N -3.525 116.864 120.400 -0.017 0.000 2.639 62 D HA 0.147 4.787 4.640 0.000 0.000 0.271 62 D C 0.605 176.901 176.300 -0.006 0.000 1.254 62 D CA -0.848 53.143 54.000 -0.015 0.000 0.810 62 D CB 0.421 41.215 40.800 -0.009 0.000 1.351 62 D HN -0.312 nan 8.370 nan 0.000 0.427 63 E N -0.239 119.960 120.200 -0.002 0.000 2.085 63 E HA -0.221 4.129 4.350 0.000 0.000 0.194 63 E C 1.921 178.539 176.600 0.029 0.000 0.994 63 E CA 1.461 57.871 56.400 0.016 0.000 0.801 63 E CB -0.170 29.539 29.700 0.015 0.000 0.743 63 E HN 0.523 nan 8.360 nan 0.000 0.453 64 A N 0.759 123.590 122.820 0.017 0.000 1.897 64 A HA -0.120 4.200 4.320 0.000 0.000 0.215 64 A C 2.348 179.945 177.584 0.021 0.000 1.181 64 A CA 1.349 53.397 52.037 0.018 0.000 0.620 64 A CB -0.273 18.733 19.000 0.009 0.000 0.821 64 A HN 0.088 nan 8.150 nan 0.000 0.443 65 S N -1.159 114.551 115.700 0.017 0.000 2.355 65 S HA -0.198 4.272 4.470 0.000 0.000 0.222 65 S C 2.009 176.630 174.600 0.034 0.000 1.031 65 S CA 1.172 59.383 58.200 0.018 0.000 0.993 65 S CB -0.832 62.374 63.200 0.010 0.000 0.859 65 S HN 0.729 nan 8.310 nan 0.000 0.453 66 c N 1.901 120.526 118.600 0.042 0.000 2.398 66 c HA -0.145 4.425 4.570 0.000 0.000 0.276 66 c C 2.980 177.143 174.090 0.122 0.000 1.222 66 c CA 1.057 57.435 56.329 0.082 0.000 1.746 66 c CB -1.448 41.111 42.510 0.082 0.000 2.039 66 c HN 0.621 nan 8.230 nan 0.000 0.470 67 A N -0.532 122.345 122.820 0.095 0.000 1.972 67 A HA -0.192 4.128 4.320 0.000 0.000 0.219 67 A C 2.236 179.841 177.584 0.036 0.000 1.169 67 A CA 2.009 54.089 52.037 0.071 0.000 0.635 67 A CB -0.617 18.410 19.000 0.046 0.000 0.810 67 A HN 0.782 nan 8.150 nan 0.000 0.446 68 K N -0.562 119.856 120.400 0.031 0.000 2.076 68 K HA -0.093 4.227 4.320 0.000 0.000 0.204 68 K C 1.331 177.943 176.600 0.019 0.000 1.051 68 K CA 1.325 57.622 56.287 0.016 0.000 0.949 68 K CB -0.135 32.373 32.500 0.013 0.000 0.726 68 K HN 0.373 nan 8.250 nan 0.000 0.443 69 N N 0.002 118.722 118.700 0.033 0.000 2.409 69 N HA -0.026 4.714 4.740 0.000 0.000 0.179 69 N C -0.254 175.284 175.510 0.047 0.000 1.032 69 N CA 0.467 53.538 53.050 0.035 0.000 0.898 69 N CB -0.032 38.478 38.487 0.038 0.000 0.971 69 N HN 0.130 nan 8.380 nan 0.000 0.441 70 c N 2.712 121.353 118.600 0.068 0.000 2.251 70 c HA 0.474 5.044 4.570 0.000 0.000 0.323 70 c C 0.142 174.223 174.090 -0.014 0.000 1.241 70 c CA -1.205 55.167 56.329 0.072 0.000 1.601 70 c CB -0.280 42.360 42.510 0.217 0.000 2.251 70 c HN 0.137 nan 8.230 nan 0.000 0.488 71 I N 4.140 124.690 120.570 -0.035 0.000 2.385 71 I HA 0.434 4.604 4.170 0.000 0.000 0.294 71 I C 0.020 176.069 176.117 -0.113 0.000 0.988 71 I CA -0.462 60.792 61.300 -0.077 0.000 1.265 71 I CB 1.207 39.174 38.000 -0.054 0.000 1.388 71 I HN 0.598 nan 8.210 nan 0.000 0.480 72 L N 5.357 126.473 121.223 -0.178 0.000 2.313 72 L HA 0.465 4.805 4.340 0.000 0.000 0.283 72 L C -0.124 176.630 176.870 -0.193 0.000 1.013 72 L CA -0.073 54.643 54.840 -0.207 0.000 0.816 72 L CB 1.390 43.256 42.059 -0.323 0.000 1.236 72 L HN 0.592 nan 8.230 nan 0.000 0.419 73 S N 3.085 118.734 115.700 -0.086 0.000 2.525 73 S HA 0.544 5.014 4.470 0.000 0.000 0.278 73 S C 0.410 175.031 174.600 0.036 0.000 1.234 73 S CA -0.397 57.776 58.200 -0.045 0.000 1.058 73 S CB 1.443 64.635 63.200 -0.014 0.000 0.983 73 S HN 0.898 nan 8.310 nan 0.000 0.495 74 G N 1.765 110.595 108.800 0.049 0.000 2.690 74 G HA2 0.362 4.322 3.960 0.000 0.000 0.239 74 G HA3 0.362 4.322 3.960 0.000 0.000 0.239 74 G C -0.562 174.456 174.900 0.196 0.000 1.233 74 G CA -0.370 44.870 45.100 0.234 0.000 0.847 74 G HN 0.618 nan 8.290 nan 0.000 0.588 75 M N 1.423 121.151 119.600 0.213 0.000 2.134 75 M HA 0.227 4.707 4.480 0.000 0.000 0.310 75 M C -0.426 175.950 176.300 0.126 0.000 0.966 75 M CA -0.643 54.667 55.300 0.017 0.000 0.922 75 M CB 1.946 34.300 32.600 -0.409 0.000 1.537 75 M HN 0.823 nan 8.290 nan 0.000 0.424 76 D N 1.003 121.456 120.400 0.089 0.000 2.447 76 D HA 0.291 4.931 4.640 0.000 0.000 0.265 76 D C 0.711 177.111 176.300 0.166 0.000 1.250 76 D CA -0.585 53.477 54.000 0.104 0.000 1.046 76 D CB 0.717 41.552 40.800 0.059 0.000 1.095 76 D HN 0.501 nan 8.370 nan 0.000 0.555 77 S N -0.463 115.303 115.700 0.110 0.000 2.370 77 S HA -0.250 4.220 4.470 0.000 0.000 0.226 77 S C 1.669 176.343 174.600 0.123 0.000 1.033 77 S CA 1.018 59.287 58.200 0.114 0.000 1.011 77 S CB -0.729 62.499 63.200 0.047 0.000 0.852 77 S HN 0.550 nan 8.310 nan 0.000 0.457 78 N N 2.184 120.927 118.700 0.072 0.000 2.104 78 N HA -0.045 4.695 4.740 0.000 0.000 0.190 78 N C 1.788 177.314 175.510 0.027 0.000 1.024 78 N CA 1.608 54.684 53.050 0.043 0.000 0.853 78 N CB -0.717 37.786 38.487 0.026 0.000 1.008 78 N HN 0.471 nan 8.380 nan 0.000 0.424 79 A N -0.587 122.241 122.820 0.013 0.000 1.933 79 A HA -0.137 4.183 4.320 0.000 0.000 0.218 79 A C 2.095 179.602 177.584 -0.129 0.000 1.175 79 A CA 1.034 53.026 52.037 -0.075 0.000 0.628 79 A CB -0.921 18.003 19.000 -0.127 0.000 0.814 79 A HN 0.408 nan 8.150 nan 0.000 0.444 80 Y N -0.114 120.142 120.300 -0.073 0.000 2.114 80 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 80 Y C 2.500 178.369 175.900 -0.052 0.000 1.143 80 Y CA 2.169 60.225 58.100 -0.073 0.000 1.135 80 Y CB -0.239 38.188 38.460 -0.054 0.000 0.980 80 Y HN 0.335 nan 8.280 nan 0.000 0.499 81 K N 0.222 120.698 120.400 0.125 0.000 2.074 81 K HA -0.226 4.094 4.320 0.000 0.000 0.209 81 K C 1.505 178.113 176.600 0.014 0.000 1.048 81 K CA 1.973 58.295 56.287 0.058 0.000 0.926 81 K CB -0.175 32.351 32.500 0.043 0.000 0.713 81 K HN 0.210 nan 8.250 nan 0.000 0.444 82 N N 0.017 118.712 118.700 -0.009 0.000 2.512 82 N HA -0.052 4.688 4.740 0.000 0.000 0.183 82 N C 0.944 176.420 175.510 -0.056 0.000 1.073 82 N CA 0.983 54.014 53.050 -0.031 0.000 0.911 82 N CB 0.193 38.658 38.487 -0.037 0.000 0.964 82 N HN 0.322 nan 8.380 nan 0.000 0.447 83 A N -0.354 122.419 122.820 -0.078 0.000 2.275 83 A HA 0.448 4.768 4.320 0.000 0.000 0.212 83 A C 1.389 178.932 177.584 -0.068 0.000 1.201 83 A CA 0.584 52.554 52.037 -0.111 0.000 0.843 83 A CB -0.094 18.777 19.000 -0.215 0.000 0.873 83 A HN 0.231 nan 8.150 nan 0.000 0.492 84 G N -0.790 107.991 108.800 -0.032 0.000 2.132 84 G HA2 -0.186 3.774 3.960 0.000 0.000 0.228 84 G HA3 -0.186 3.774 3.960 0.000 0.000 0.228 84 G C -0.111 174.798 174.900 0.015 0.000 1.000 84 G CA 0.232 45.322 45.100 -0.017 0.000 0.693 84 G HN 0.479 nan 8.290 nan 0.000 0.515 85 I N 1.757 122.360 120.570 0.054 0.000 2.418 85 I HA 0.635 4.805 4.170 0.000 0.000 0.287 85 I C 0.319 176.495 176.117 0.099 0.000 1.008 85 I CA -0.244 61.117 61.300 0.101 0.000 1.104 85 I CB 2.158 40.283 38.000 0.209 0.000 1.264 85 I HN 0.279 nan 8.210 nan 0.000 0.438 86 T N 0.866 115.453 114.554 0.055 0.000 2.868 86 T HA 0.811 5.161 4.350 0.000 0.000 0.306 86 T C -0.459 174.249 174.700 0.014 0.000 1.224 86 T CA -0.805 61.313 62.100 0.030 0.000 1.012 86 T CB 2.139 71.020 68.868 0.022 0.000 1.221 86 T HN 0.583 nan 8.240 nan 0.000 0.499 87 T N -2.173 112.379 114.554 -0.004 0.000 2.896 87 T HA 0.800 5.150 4.350 0.000 0.000 0.297 87 T C -0.843 173.850 174.700 -0.012 0.000 1.108 87 T CA -0.866 61.228 62.100 -0.010 0.000 1.004 87 T CB 1.828 70.677 68.868 -0.033 0.000 1.159 87 T HN 1.099 nan 8.240 nan 0.000 0.499 88 S N 0.415 116.109 115.700 -0.010 0.000 2.706 88 S HA 0.608 5.078 4.470 0.000 0.000 0.270 88 S C 0.846 175.441 174.600 -0.008 0.000 1.163 88 S CA 0.673 58.868 58.200 -0.008 0.000 1.042 88 S CB 0.307 63.506 63.200 -0.001 0.000 1.079 88 S HN 2.250 nan 8.310 nan 0.000 0.474 89 G N 5.589 114.379 108.800 -0.017 0.000 2.634 89 G HA2 -0.398 3.562 3.960 0.000 0.000 0.318 89 G HA3 -0.398 3.562 3.960 0.000 0.000 0.318 89 G C 0.415 175.303 174.900 -0.019 0.000 1.207 89 G CA 1.045 46.137 45.100 -0.014 0.000 0.987 89 G HN 1.519 nan 8.290 nan 0.000 0.547 90 N N 1.251 119.963 118.700 0.021 0.000 2.276 90 N HA 0.262 5.002 4.740 0.000 0.000 0.212 90 N C 0.258 175.796 175.510 0.047 0.000 1.127 90 N CA 0.587 53.660 53.050 0.038 0.000 0.834 90 N CB 0.299 38.877 38.487 0.152 0.000 1.014 90 N HN 0.781 nan 8.380 nan 0.000 0.491 91 K N 0.164 120.583 120.400 0.031 0.000 2.156 91 K HA 0.464 4.784 4.320 0.000 0.000 0.254 91 K C -1.381 175.241 176.600 0.038 0.000 0.950 91 K CA -1.058 55.254 56.287 0.042 0.000 0.849 91 K CB 2.145 34.662 32.500 0.028 0.000 1.100 91 K HN 0.014 nan 8.250 nan 0.000 0.434 92 L N 2.198 123.462 121.223 0.068 0.000 2.343 92 L HA 0.380 4.720 4.340 0.000 0.000 0.278 92 L C -0.931 175.981 176.870 0.069 0.000 0.996 92 L CA -0.358 54.529 54.840 0.078 0.000 0.831 92 L CB 1.339 43.474 42.059 0.127 0.000 1.232 92 L HN 0.604 nan 8.230 nan 0.000 0.413 93 R N 5.734 126.257 120.500 0.038 0.000 2.295 93 R HA 0.667 5.007 4.340 0.000 0.000 0.324 93 R C -1.743 174.571 176.300 0.024 0.000 0.968 93 R CA -0.594 55.512 56.100 0.010 0.000 0.837 93 R CB 0.830 31.130 30.300 0.000 0.000 1.133 93 R HN 0.775 nan 8.270 nan 0.000 0.450 94 L N 4.808 126.037 121.223 0.011 0.000 2.325 94 L HA 0.401 4.741 4.340 0.000 0.000 0.281 94 L C -0.338 176.527 176.870 -0.008 0.000 1.004 94 L CA -0.716 54.140 54.840 0.026 0.000 0.823 94 L CB 2.018 44.126 42.059 0.081 0.000 1.236 94 L HN 0.564 nan 8.230 nan 0.000 0.415 95 Q N 1.672 121.462 119.800 -0.017 0.000 2.256 95 Q HA 0.174 4.514 4.340 0.000 0.000 0.257 95 Q C 0.182 176.139 176.000 -0.071 0.000 0.936 95 Q CA -0.538 55.242 55.803 -0.038 0.000 0.903 95 Q CB 2.723 31.443 28.738 -0.030 0.000 1.263 95 Q HN 0.441 nan 8.270 nan 0.000 0.440 96 Q N 2.173 121.909 119.800 -0.106 0.000 2.172 96 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 96 Q C -0.607 175.265 176.000 -0.214 0.000 0.964 96 Q CA 1.423 57.098 55.803 -0.213 0.000 0.855 96 Q CB 0.403 28.954 28.738 -0.312 0.000 0.918 96 Q HN 0.569 nan 8.270 nan 0.000 0.444 97 L N 0.219 121.367 121.223 -0.125 0.000 2.409 97 L HA 0.510 4.850 4.340 0.000 0.000 0.262 97 L C -1.012 175.832 176.870 -0.043 0.000 0.992 97 L CA -0.710 54.081 54.840 -0.081 0.000 0.817 97 L CB 2.339 44.374 42.059 -0.039 0.000 1.350 97 L HN -0.057 nan 8.230 nan 0.000 0.411 98 I N 2.245 122.795 120.570 -0.033 0.000 2.582 98 I HA 0.301 4.471 4.170 0.000 0.000 0.292 98 I C -0.417 175.694 176.117 -0.012 0.000 1.066 98 I CA -0.699 60.588 61.300 -0.021 0.000 1.053 98 I CB 1.924 39.909 38.000 -0.025 0.000 1.241 98 I HN 0.679 nan 8.210 nan 0.000 0.421 99 N N 4.962 123.659 118.700 -0.005 0.000 2.698 99 N HA -0.270 4.470 4.740 0.000 0.000 0.258 99 N C 0.525 176.038 175.510 0.005 0.000 0.978 99 N CA 0.906 53.957 53.050 0.000 0.000 0.777 99 N CB -1.028 37.459 38.487 -0.001 0.000 0.907 99 N HN 0.749 nan 8.380 nan 0.000 0.543 100 N N -1.555 117.152 118.700 0.011 0.000 2.828 100 N HA -0.205 4.536 4.740 0.000 0.000 0.248 100 N C -0.882 174.644 175.510 0.026 0.000 1.044 100 N CA 1.609 54.673 53.050 0.023 0.000 0.851 100 N CB -0.488 38.012 38.487 0.022 0.000 1.136 100 N HN 0.790 nan 8.380 nan 0.000 0.572 101 Q N 0.051 119.857 119.800 0.011 0.000 2.342 101 Q HA 0.367 4.707 4.340 0.000 0.000 0.267 101 Q C 0.141 176.131 176.000 -0.016 0.000 1.038 101 Q CA -0.785 55.022 55.803 0.008 0.000 0.832 101 Q CB 2.154 30.891 28.738 -0.003 0.000 1.323 101 Q HN 0.265 nan 8.270 nan 0.000 0.448 102 L N 3.730 124.950 121.223 -0.006 0.000 2.678 102 L HA -0.042 4.298 4.340 0.000 0.000 0.276 102 L C 0.801 177.611 176.870 -0.100 0.000 1.142 102 L CA 0.047 54.844 54.840 -0.072 0.000 0.961 102 L CB 0.427 42.480 42.059 -0.008 0.000 1.291 102 L HN 0.755 nan 8.230 nan 0.000 0.476 103 V N 0.894 120.730 119.914 -0.130 0.000 2.922 103 V HA 0.032 4.152 4.120 0.000 0.000 0.242 103 V C 1.419 177.432 176.094 -0.135 0.000 1.094 103 V CA 0.548 62.781 62.300 -0.112 0.000 1.106 103 V CB -0.090 31.678 31.823 -0.091 0.000 0.799 103 V HN 0.929 nan 8.190 nan 0.000 0.474 104 S N 2.616 118.210 115.700 -0.177 0.000 3.229 104 S HA -0.101 4.369 4.470 0.000 0.000 0.319 104 S C -1.327 173.217 174.600 -0.092 0.000 0.897 104 S CA 0.348 58.453 58.200 -0.159 0.000 1.333 104 S CB -1.301 61.766 63.200 -0.223 0.000 0.914 104 S HN 0.799 nan 8.310 nan 0.000 0.498 105 P HA 0.241 nan 4.420 nan 0.000 0.271 105 P C -0.291 176.977 177.300 -0.052 0.000 1.218 105 P CA -0.107 62.953 63.100 -0.066 0.000 0.780 105 P CB 0.524 32.199 31.700 -0.040 0.000 0.901 106 R N 1.962 122.385 120.500 -0.129 0.000 2.502 106 R HA 0.537 4.877 4.340 0.000 0.000 0.300 106 R C -0.994 175.074 176.300 -0.387 0.000 0.984 106 R CA -0.773 55.209 56.100 -0.197 0.000 0.882 106 R CB 1.247 31.408 30.300 -0.232 0.000 1.180 106 R HN 0.394 nan 8.270 nan 0.000 0.444 107 V N 1.236 120.904 119.914 -0.411 0.000 3.001 107 V HA 0.725 4.845 4.120 0.000 0.000 0.314 107 V C -1.578 174.157 176.094 -0.599 0.000 1.099 107 V CA -0.839 61.168 62.300 -0.488 0.000 0.989 107 V CB 1.799 33.546 31.823 -0.127 0.000 1.040 107 V HN 0.676 nan 8.190 nan 0.000 0.434 108 Y N 1.730 122.040 120.300 0.017 0.000 2.536 108 Y HA 0.770 5.320 4.550 0.000 0.000 0.347 108 Y C -0.399 175.509 175.900 0.013 0.000 1.000 108 Y CA -1.469 56.589 58.100 -0.070 0.000 1.051 108 Y CB 1.729 40.054 38.460 -0.225 0.000 1.259 108 Y HN 0.724 nan 8.280 nan 0.000 0.468 109 L N 3.068 124.371 121.223 0.133 0.000 2.290 109 L HA 0.474 4.814 4.340 0.000 0.000 0.284 109 L C -0.973 176.008 176.870 0.185 0.000 1.078 109 L CA -0.038 54.866 54.840 0.106 0.000 0.815 109 L CB 0.103 42.192 42.059 0.050 0.000 1.162 109 L HN 0.569 nan 8.230 nan 0.000 0.435 110 L N 4.263 125.569 121.223 0.139 0.000 2.334 110 L HA 0.443 4.783 4.340 0.000 0.000 0.275 110 L C 0.490 177.410 176.870 0.083 0.000 1.036 110 L CA -0.815 54.092 54.840 0.112 0.000 0.807 110 L CB 1.439 43.480 42.059 -0.030 0.000 1.231 110 L HN 0.605 nan 8.230 nan 0.000 0.438 111 E N 0.827 121.066 120.200 0.064 0.000 2.425 111 E HA -0.098 4.252 4.350 0.000 0.000 0.258 111 E C 0.576 177.242 176.600 0.110 0.000 1.151 111 E CA 0.031 56.468 56.400 0.061 0.000 0.958 111 E CB 0.753 30.477 29.700 0.040 0.000 0.968 111 E HN 0.578 nan 8.360 nan 0.000 0.451 112 E N 1.604 121.873 120.200 0.115 0.000 2.171 112 E HA -0.275 4.075 4.350 0.000 0.000 0.197 112 E C 1.323 178.022 176.600 0.166 0.000 0.997 112 E CA 1.883 58.412 56.400 0.216 0.000 0.810 112 E CB -0.042 29.733 29.700 0.125 0.000 0.738 112 E HN 0.508 nan 8.360 nan 0.000 0.467 113 N N 0.165 118.902 118.700 0.062 0.000 2.512 113 N HA -0.121 4.619 4.740 0.000 0.000 0.183 113 N C 0.162 175.656 175.510 -0.027 0.000 1.073 113 N CA 1.016 54.072 53.050 0.010 0.000 0.911 113 N CB 0.046 38.536 38.487 0.006 0.000 0.964 113 N HN 0.111 nan 8.380 nan 0.000 0.447 114 K N -2.218 118.145 120.400 -0.062 0.000 3.529 114 K HA -0.202 4.118 4.320 0.000 0.000 0.313 114 K C 0.228 176.811 176.600 -0.029 0.000 1.316 114 K CA 1.376 57.567 56.287 -0.160 0.000 0.988 114 K CB -0.873 31.470 32.500 -0.262 0.000 1.252 114 K HN 0.173 nan 8.250 nan 0.000 0.438 115 K N 1.354 121.749 120.400 -0.008 0.000 2.379 115 K HA 0.076 4.396 4.320 0.000 0.000 0.194 115 K C 0.504 177.037 176.600 -0.112 0.000 1.031 115 K CA 0.827 57.100 56.287 -0.024 0.000 1.037 115 K CB 0.273 32.751 32.500 -0.037 0.000 0.824 115 K HN 0.512 nan 8.250 nan 0.000 0.516 116 K N -0.478 119.846 120.400 -0.126 0.000 2.532 116 K HA 0.302 4.622 4.320 0.000 0.000 0.265 116 K C -1.077 175.451 176.600 -0.119 0.000 0.948 116 K CA -0.899 55.285 56.287 -0.173 0.000 0.842 116 K CB 0.909 33.363 32.500 -0.077 0.000 1.392 116 K HN -0.342 nan 8.250 nan 0.000 0.436 117 Y N 1.038 121.334 120.300 -0.007 0.000 2.480 117 Y HA 0.038 4.588 4.550 0.000 0.000 0.338 117 Y C 0.703 176.597 175.900 -0.011 0.000 1.220 117 Y CA -0.089 58.005 58.100 -0.010 0.000 1.430 117 Y CB 0.531 38.971 38.460 -0.034 0.000 1.311 117 Y HN 0.681 nan 8.280 nan 0.000 0.575 118 E N 3.119 123.418 120.200 0.165 0.000 2.029 118 E HA 0.109 4.459 4.350 0.000 0.000 0.276 118 E C -1.044 175.583 176.600 0.046 0.000 1.163 118 E CA -0.188 56.263 56.400 0.085 0.000 0.909 118 E CB -0.040 29.698 29.700 0.063 0.000 1.046 118 E HN 0.278 nan 8.360 nan 0.000 0.406 119 M N 5.312 124.925 119.600 0.022 0.000 2.146 119 M HA 0.214 4.694 4.480 0.000 0.000 0.352 119 M C -0.486 175.673 176.300 -0.234 0.000 1.343 119 M CA -0.183 55.056 55.300 -0.101 0.000 1.115 119 M CB 0.037 32.592 32.600 -0.075 0.000 1.657 119 M HN 0.442 nan 8.290 nan 0.000 0.471 120 L N 4.461 125.511 121.223 -0.287 0.000 2.295 120 L HA 0.377 4.717 4.340 0.000 0.000 0.285 120 L C 0.238 176.831 176.870 -0.461 0.000 1.035 120 L CA -0.560 54.141 54.840 -0.231 0.000 0.806 120 L CB 0.842 42.858 42.059 -0.071 0.000 1.214 120 L HN 0.533 nan 8.230 nan 0.000 0.426 121 H N 5.588 124.662 119.070 0.007 0.000 2.683 121 H HA 0.239 4.795 4.556 0.000 0.000 0.270 121 H C 0.594 175.919 175.328 -0.006 0.000 1.201 121 H CA -0.280 55.763 56.048 -0.010 0.000 1.277 121 H CB 1.275 31.041 29.762 0.006 0.000 1.400 121 H HN 0.614 nan 8.280 nan 0.000 0.504 122 L N 0.822 122.029 121.223 -0.028 0.000 2.446 122 L HA 0.023 4.363 4.340 0.000 0.000 0.219 122 L C 0.822 177.708 176.870 0.027 0.000 1.116 122 L CA 0.394 55.213 54.840 -0.036 0.000 0.844 122 L CB -0.035 41.807 42.059 -0.362 0.000 0.970 122 L HN 0.301 nan 8.230 nan 0.000 0.457 123 T N 1.050 115.612 114.554 0.013 0.000 2.866 123 T HA 0.184 4.534 4.350 0.000 0.000 0.293 123 T C 1.228 176.001 174.700 0.120 0.000 1.005 123 T CA 1.030 63.176 62.100 0.077 0.000 1.162 123 T CB 0.642 69.540 68.868 0.051 0.000 0.968 123 T HN 0.605 nan 8.240 nan 0.000 0.530 124 G N 2.679 111.571 108.800 0.153 0.000 2.184 124 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 124 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 124 G C 0.386 175.364 174.900 0.130 0.000 0.975 124 G CA 0.622 45.792 45.100 0.116 0.000 0.642 124 G HN 1.204 nan 8.290 nan 0.000 0.536 125 T N -3.000 111.677 114.554 0.206 0.000 2.807 125 T HA 0.753 5.103 4.350 0.000 0.000 0.277 125 T C -0.479 174.382 174.700 0.269 0.000 1.006 125 T CA 0.128 62.350 62.100 0.203 0.000 1.006 125 T CB 2.918 71.905 68.868 0.198 0.000 1.274 125 T HN 0.509 nan 8.240 nan 0.000 0.569 126 E N -0.545 119.786 120.200 0.218 0.000 2.256 126 E HA 0.596 4.946 4.350 0.000 0.000 0.267 126 E C -2.033 174.749 176.600 0.303 0.000 0.892 126 E CA -1.024 55.486 56.400 0.183 0.000 0.775 126 E CB 1.752 31.486 29.700 0.056 0.000 1.207 126 E HN 0.553 nan 8.360 nan 0.000 0.420 127 F N 2.166 122.200 119.950 0.141 0.000 2.557 127 F HA 0.503 5.030 4.527 0.000 0.000 0.316 127 F C -1.354 174.510 175.800 0.105 0.000 1.141 127 F CA -0.318 57.791 58.000 0.181 0.000 0.922 127 F CB 1.987 41.184 39.000 0.329 0.000 1.194 127 F HN 0.323 nan 8.300 nan 0.000 0.443 128 S N 5.740 121.350 115.700 -0.150 0.000 2.542 128 S HA 0.837 5.307 4.470 0.000 0.000 0.293 128 S C -1.428 173.121 174.600 -0.086 0.000 1.089 128 S CA -0.488 57.656 58.200 -0.093 0.000 0.961 128 S CB 1.630 64.742 63.200 -0.147 0.000 1.062 128 S HN 0.556 nan 8.310 nan 0.000 0.483 129 F N -0.564 119.312 119.950 -0.123 0.000 2.645 129 F HA 0.756 5.283 4.527 0.000 0.000 0.310 129 F C -1.357 174.378 175.800 -0.109 0.000 1.102 129 F CA -1.115 56.824 58.000 -0.101 0.000 0.952 129 F CB 0.826 39.820 39.000 -0.010 0.000 1.326 129 F HN 0.242 nan 8.300 nan 0.000 0.456 130 D N 1.449 121.849 120.400 0.000 0.000 2.185 130 D HA 0.606 5.246 4.640 0.000 0.000 0.247 130 D C -1.130 175.149 176.300 -0.034 0.000 1.027 130 D CA -0.274 53.642 54.000 -0.140 0.000 0.861 130 D CB 2.432 43.191 40.800 -0.069 0.000 1.202 130 D HN 0.633 nan 8.370 nan 0.000 0.453 131 V N 1.180 120.908 119.914 -0.311 0.000 3.049 131 V HA 0.387 4.507 4.120 0.000 0.000 0.309 131 V C -1.447 174.424 176.094 -0.371 0.000 1.148 131 V CA -0.618 61.528 62.300 -0.256 0.000 0.990 131 V CB 2.302 34.011 31.823 -0.190 0.000 1.039 131 V HN 0.453 nan 8.190 nan 0.000 0.430 132 E N 5.875 125.943 120.200 -0.221 0.000 2.207 132 E HA 0.372 4.722 4.350 0.000 0.000 0.250 132 E C -0.094 176.473 176.600 -0.056 0.000 0.890 132 E CA -0.449 55.878 56.400 -0.121 0.000 0.749 132 E CB 1.429 31.078 29.700 -0.085 0.000 1.193 132 E HN 0.595 nan 8.360 nan 0.000 0.423 133 M N 1.178 120.813 119.600 0.058 0.000 2.371 133 M HA 0.040 4.520 4.480 0.000 0.000 0.246 133 M C 1.561 177.929 176.300 0.114 0.000 1.103 133 M CA 0.291 55.684 55.300 0.155 0.000 1.010 133 M CB 0.015 32.854 32.600 0.398 0.000 1.457 133 M HN 0.484 nan 8.290 nan 0.000 0.486 134 E N 2.330 122.576 120.200 0.077 0.000 2.114 134 E HA -0.198 4.152 4.350 0.000 0.000 0.199 134 E C 0.665 177.281 176.600 0.027 0.000 1.008 134 E CA 1.346 57.773 56.400 0.045 0.000 0.810 134 E CB 0.082 29.800 29.700 0.030 0.000 0.739 134 E HN 0.464 nan 8.360 nan 0.000 0.456 135 K N 0.270 120.682 120.400 0.020 0.000 2.665 135 K HA 0.153 4.473 4.320 0.000 0.000 0.214 135 K C -0.154 176.457 176.600 0.018 0.000 1.032 135 K CA 0.003 56.297 56.287 0.012 0.000 1.198 135 K CB 0.013 32.514 32.500 0.003 0.000 0.941 135 K HN 0.066 nan 8.250 nan 0.000 0.491 136 L N 2.306 123.547 121.223 0.030 0.000 2.388 136 L HA 0.370 4.710 4.340 0.000 0.000 0.267 136 L C -2.453 174.425 176.870 0.014 0.000 0.995 136 L CA -2.184 52.674 54.840 0.031 0.000 0.864 136 L CB 1.273 43.363 42.059 0.051 0.000 1.216 136 L HN -0.077 nan 8.230 nan 0.000 0.430 137 P HA 0.177 nan 4.420 nan 0.000 0.282 137 P C -0.141 177.129 177.300 -0.050 0.000 1.287 137 P CA -0.730 62.354 63.100 -0.027 0.000 0.792 137 P CB 0.755 32.438 31.700 -0.028 0.000 1.163 138 c N -0.461 118.097 118.600 -0.070 0.000 2.568 138 c HA 0.273 4.843 4.570 0.000 0.000 0.401 138 c C 2.129 176.149 174.090 -0.117 0.000 1.338 138 c CA 2.208 58.478 56.329 -0.097 0.000 1.721 138 c CB -1.610 40.844 42.510 -0.093 0.000 2.624 138 c HN 0.988 nan 8.230 nan 0.000 0.614 139 G N 2.487 111.195 108.800 -0.153 0.000 2.267 139 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 139 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 139 G C 0.102 174.917 174.900 -0.142 0.000 0.998 139 G CA 0.450 45.455 45.100 -0.158 0.000 0.620 139 G HN 0.570 nan 8.290 nan 0.000 0.529 140 M N 0.425 119.957 119.600 -0.113 0.000 2.291 140 M HA 0.558 5.038 4.480 0.000 0.000 0.324 140 M C 0.072 176.222 176.300 -0.250 0.000 1.148 140 M CA -1.125 54.116 55.300 -0.099 0.000 1.104 140 M CB 1.211 33.800 32.600 -0.018 0.000 1.483 140 M HN 0.237 nan 8.290 nan 0.000 0.467 141 N N 0.546 119.048 118.700 -0.331 0.000 2.533 141 N HA 0.432 5.172 4.740 0.000 0.000 0.289 141 N C -1.253 174.218 175.510 -0.064 0.000 1.103 141 N CA -0.172 52.661 53.050 -0.361 0.000 0.877 141 N CB 1.474 39.464 38.487 -0.828 0.000 1.419 141 N HN 0.767 nan 8.380 nan 0.000 0.517 142 G N 1.617 110.507 108.800 0.151 0.000 2.428 142 G HA2 0.665 4.625 3.960 0.000 0.000 0.320 142 G HA3 0.665 4.625 3.960 0.000 0.000 0.320 142 G C -0.689 174.611 174.900 0.666 0.000 1.098 142 G CA -0.397 44.932 45.100 0.382 0.000 0.984 142 G HN 0.616 nan 8.290 nan 0.000 0.444 143 A N 2.785 126.030 122.820 0.708 0.000 2.350 143 A HA 0.813 5.133 4.320 0.000 0.000 0.324 143 A C -0.880 176.956 177.584 0.421 0.000 1.118 143 A CA -0.716 51.701 52.037 0.633 0.000 0.783 143 A CB 1.707 21.033 19.000 0.543 0.000 1.236 143 A HN 0.961 nan 8.150 nan 0.000 0.457 144 L N 3.364 124.739 121.223 0.253 0.000 2.372 144 L HA 0.771 5.111 4.340 0.000 0.000 0.273 144 L C -1.437 175.528 176.870 0.159 0.000 0.989 144 L CA -0.585 54.130 54.840 -0.209 0.000 0.841 144 L CB 1.083 42.582 42.059 -0.932 0.000 1.225 144 L HN 0.898 nan 8.230 nan 0.000 0.414 145 Y N 3.242 123.488 120.300 -0.089 0.000 2.744 145 Y HA 0.811 5.361 4.550 0.000 0.000 0.330 145 Y C -2.031 173.820 175.900 -0.080 0.000 1.263 145 Y CA -1.772 56.308 58.100 -0.034 0.000 1.065 145 Y CB 1.127 39.635 38.460 0.079 0.000 1.306 145 Y HN 0.312 nan 8.280 nan 0.000 0.459 146 L N 1.374 122.591 121.223 -0.011 0.000 2.381 146 L HA 0.781 5.121 4.340 0.000 0.000 0.268 146 L C -0.494 176.343 176.870 -0.054 0.000 0.997 146 L CA -0.479 54.271 54.840 -0.151 0.000 0.818 146 L CB 2.400 44.341 42.059 -0.196 0.000 1.310 146 L HN 0.726 nan 8.230 nan 0.000 0.416 147 S N 0.337 115.950 115.700 -0.145 0.000 2.536 147 S HA 0.308 4.778 4.470 0.000 0.000 0.287 147 S C -0.550 173.945 174.600 -0.174 0.000 1.101 147 S CA -0.618 57.502 58.200 -0.133 0.000 0.950 147 S CB 1.853 64.936 63.200 -0.196 0.000 1.056 147 S HN 0.598 nan 8.310 nan 0.000 0.481 148 E N 3.350 123.466 120.200 -0.141 0.000 1.979 148 E HA 0.184 4.534 4.350 0.000 0.000 0.285 148 E C -0.556 175.971 176.600 -0.121 0.000 1.188 148 E CA -0.009 56.319 56.400 -0.120 0.000 1.214 148 E CB 0.049 29.700 29.700 -0.082 0.000 1.210 148 E HN 0.505 nan 8.360 nan 0.000 0.477 149 M N 2.829 122.333 119.600 -0.160 0.000 2.288 149 M HA 0.303 4.783 4.480 0.000 0.000 0.334 149 M C -2.078 174.201 176.300 -0.035 0.000 1.150 149 M CA -2.029 53.186 55.300 -0.143 0.000 1.118 149 M CB 0.881 33.308 32.600 -0.287 0.000 1.501 149 M HN 0.131 nan 8.290 nan 0.000 0.462 150 P HA -0.037 nan 4.420 nan 0.000 0.267 150 P C -0.465 176.919 177.300 0.141 0.000 1.205 150 P CA 0.165 63.300 63.100 0.059 0.000 0.765 150 P CB 0.475 32.203 31.700 0.048 0.000 0.828 151 Q N 2.547 122.411 119.800 0.106 0.000 2.226 151 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 151 Q C 0.662 176.653 176.000 -0.016 0.000 0.975 151 Q CA 1.712 57.589 55.803 0.123 0.000 0.866 151 Q CB -0.006 28.772 28.738 0.067 0.000 0.915 151 Q HN 0.480 nan 8.270 nan 0.000 0.440 152 D N -2.208 118.174 120.400 -0.029 0.000 2.368 152 D HA 0.123 4.763 4.640 0.000 0.000 0.218 152 D C 0.898 177.146 176.300 -0.087 0.000 1.112 152 D CA 0.533 54.476 54.000 -0.095 0.000 0.834 152 D CB 0.188 40.962 40.800 -0.043 0.000 0.953 152 D HN 0.346 nan 8.370 nan 0.000 0.505 153 G N -0.102 108.687 108.800 -0.019 0.000 2.168 153 G HA2 -0.158 3.802 3.960 0.000 0.000 0.263 153 G HA3 -0.158 3.802 3.960 0.000 0.000 0.263 153 G C 1.171 176.113 174.900 0.069 0.000 0.977 153 G CA 0.439 45.581 45.100 0.072 0.000 0.659 153 G HN 1.425 nan 8.290 nan 0.000 0.533 154 G N -0.932 107.894 108.800 0.044 0.000 2.176 154 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 154 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 154 G C 0.997 175.913 174.900 0.027 0.000 0.986 154 G CA 1.102 46.225 45.100 0.039 0.000 0.643 154 G HN 0.906 nan 8.290 nan 0.000 0.522 155 K N 0.960 121.370 120.400 0.018 0.000 2.044 155 K HA -0.120 4.200 4.320 0.000 0.000 0.210 155 K C 2.859 179.462 176.600 0.006 0.000 1.049 155 K CA 2.151 58.444 56.287 0.011 0.000 0.927 155 K CB -0.234 32.265 32.500 -0.002 0.000 0.713 155 K HN 0.656 nan 8.250 nan 0.000 0.443 156 S N -0.153 115.549 115.700 0.003 0.000 2.515 156 S HA -0.089 4.381 4.470 0.000 0.000 0.231 156 S C 1.735 176.338 174.600 0.004 0.000 0.987 156 S CA 1.392 59.593 58.200 0.002 0.000 0.936 156 S CB -0.457 62.743 63.200 0.001 0.000 0.766 156 S HN 0.431 nan 8.310 nan 0.000 0.528 157 T N -1.666 112.892 114.554 0.007 0.000 3.085 157 T HA 0.263 4.613 4.350 0.000 0.000 0.263 157 T C 0.648 175.350 174.700 0.004 0.000 1.127 157 T CA 0.457 62.559 62.100 0.004 0.000 1.103 157 T CB -0.229 68.642 68.868 0.005 0.000 0.921 157 T HN 0.440 nan 8.240 nan 0.000 0.510 158 S N -0.300 115.404 115.700 0.007 0.000 2.567 158 S HA 0.450 4.920 4.470 0.000 0.000 0.270 158 S C 0.298 174.903 174.600 0.008 0.000 1.152 158 S CA -0.739 57.465 58.200 0.008 0.000 0.835 158 S CB 1.741 64.949 63.200 0.013 0.000 1.115 158 S HN 0.297 nan 8.310 nan 0.000 0.459 159 R N 2.098 122.602 120.500 0.006 0.000 2.189 159 R HA 0.174 4.514 4.340 0.000 0.000 0.218 159 R C 0.786 177.091 176.300 0.008 0.000 1.074 159 R CA 1.696 57.799 56.100 0.004 0.000 0.991 159 R CB -0.285 30.016 30.300 0.001 0.000 0.883 159 R HN 0.581 nan 8.270 nan 0.000 0.457 160 N N 0.066 118.775 118.700 0.014 0.000 2.467 160 N HA -0.054 4.686 4.740 0.000 0.000 0.184 160 N C -0.282 175.245 175.510 0.030 0.000 1.106 160 N CA 0.458 53.522 53.050 0.022 0.000 0.892 160 N CB 0.485 38.990 38.487 0.030 0.000 0.969 160 N HN 0.082 nan 8.380 nan 0.000 0.454 161 S N 0.987 116.704 115.700 0.028 0.000 2.439 161 S HA 0.212 4.682 4.470 0.000 0.000 0.282 161 S C 0.923 175.536 174.600 0.021 0.000 1.170 161 S CA -0.363 57.857 58.200 0.033 0.000 1.054 161 S CB 0.448 63.670 63.200 0.036 0.000 0.956 161 S HN 0.060 nan 8.310 nan 0.000 0.490 162 K N 3.618 124.027 120.400 0.016 0.000 2.511 162 K HA 0.228 4.548 4.320 0.000 0.000 0.206 162 K C 1.999 178.630 176.600 0.052 0.000 1.333 162 K CA 0.696 56.993 56.287 0.016 0.000 0.957 162 K CB -0.493 32.003 32.500 -0.006 0.000 1.172 162 K HN 0.548 nan 8.250 nan 0.000 0.547 163 A N 2.090 124.939 122.820 0.048 0.000 1.865 163 A HA 0.099 4.419 4.320 0.000 0.000 0.217 163 A C 1.246 178.959 177.584 0.216 0.000 1.191 163 A CA 2.050 54.179 52.037 0.153 0.000 0.623 163 A CB -0.978 18.048 19.000 0.042 0.000 0.826 163 A HN 0.443 nan 8.150 nan 0.000 0.444 164 G N -2.850 106.009 108.800 0.099 0.000 2.796 164 G HA2 0.155 4.115 3.960 0.000 0.000 0.226 164 G HA3 0.155 4.115 3.960 0.000 0.000 0.226 164 G C 0.919 175.813 174.900 -0.011 0.000 1.381 164 G CA 0.655 45.772 45.100 0.030 0.000 0.867 164 G HN 1.526 nan 8.290 nan 0.000 0.552 165 A N -1.419 121.267 122.820 -0.224 0.000 2.015 165 A HA 0.139 4.459 4.320 0.000 0.000 0.219 165 A C 2.058 179.502 177.584 -0.233 0.000 1.163 165 A CA 2.387 54.061 52.037 -0.605 0.000 0.646 165 A CB -0.454 17.852 19.000 -1.158 0.000 0.806 165 A HN 1.543 nan 8.150 nan 0.000 0.448 166 Y N -1.119 119.020 120.300 -0.268 0.000 2.256 166 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 166 Y C 1.089 176.837 175.900 -0.254 0.000 1.155 166 Y CA 1.890 59.822 58.100 -0.280 0.000 1.203 166 Y CB -0.103 38.122 38.460 -0.391 0.000 0.980 166 Y HN 0.407 nan 8.280 nan 0.000 0.530 167 Y N -0.669 119.729 120.300 0.163 0.000 2.660 167 Y HA 0.364 4.914 4.550 0.000 0.000 0.254 167 Y C 1.371 177.259 175.900 -0.019 0.000 1.176 167 Y CA -0.336 57.712 58.100 -0.086 0.000 1.195 167 Y CB 0.586 38.913 38.460 -0.223 0.000 1.190 167 Y HN 0.086 nan 8.280 nan 0.000 0.535 168 G N 0.639 109.646 108.800 0.345 0.000 2.221 168 G HA2 -0.150 3.810 3.960 0.000 0.000 0.265 168 G HA3 -0.150 3.810 3.960 0.000 0.000 0.265 168 G C 0.377 175.559 174.900 0.469 0.000 1.041 168 G CA 0.141 45.582 45.100 0.569 0.000 0.807 168 G HN 0.645 nan 8.290 nan 0.000 0.502 169 A N -1.143 121.864 122.820 0.312 0.000 2.272 169 A HA 0.908 5.228 4.320 0.000 0.000 0.275 169 A C 1.881 179.606 177.584 0.234 0.000 1.096 169 A CA 0.986 53.160 52.037 0.227 0.000 0.822 169 A CB 0.556 19.640 19.000 0.139 0.000 1.088 169 A HN 2.304 nan 8.150 nan 0.000 0.495 170 G N -2.041 106.867 108.800 0.180 0.000 2.141 170 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 170 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 170 G C 0.057 174.984 174.900 0.044 0.000 0.982 170 G CA 0.444 45.617 45.100 0.121 0.000 0.662 170 G HN 1.474 nan 8.290 nan 0.000 0.527 171 Y N 1.390 121.672 120.300 -0.030 0.000 2.578 171 Y HA 0.372 4.922 4.550 0.000 0.000 0.339 171 Y C 1.042 176.953 175.900 0.018 0.000 1.231 171 Y CA 0.201 58.264 58.100 -0.062 0.000 1.461 171 Y CB 0.406 38.934 38.460 0.113 0.000 1.323 171 Y HN 0.945 nan 8.280 nan 0.000 0.590 172 c N 3.553 121.573 118.600 -0.967 0.000 3.311 172 c HA 0.862 5.432 4.570 0.000 0.000 0.325 172 c C -1.423 172.173 174.090 -0.824 0.000 1.352 172 c CA -0.565 55.395 56.329 -0.615 0.000 1.308 172 c CB 1.249 43.595 42.510 -0.272 0.000 1.619 172 c HN 0.986 nan 8.230 nan 0.000 0.469 173 D N -0.637 119.525 120.400 -0.397 0.000 2.779 173 D HA 0.568 5.208 4.640 0.000 0.000 0.331 173 D C 0.157 176.346 176.300 -0.185 0.000 1.331 173 D CA -0.039 53.817 54.000 -0.241 0.000 0.866 173 D CB 1.011 41.761 40.800 -0.084 0.000 1.409 173 D HN 1.109 nan 8.370 nan 0.000 0.486 174 A N -0.747 121.954 122.820 -0.197 0.000 2.235 174 A HA -0.008 4.312 4.320 0.000 0.000 0.208 174 A C 1.173 178.622 177.584 -0.225 0.000 1.172 174 A CA 0.562 52.492 52.037 -0.178 0.000 0.786 174 A CB -0.506 18.422 19.000 -0.121 0.000 0.804 174 A HN 0.367 nan 8.150 nan 0.000 0.479 175 Q N -1.874 117.720 119.800 -0.344 0.000 2.424 175 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 175 Q C 0.662 176.364 176.000 -0.497 0.000 0.933 175 Q CA 0.497 55.974 55.803 -0.543 0.000 0.929 175 Q CB -0.613 27.454 28.738 -1.119 0.000 1.037 175 Q HN 0.637 nan 8.270 nan 0.000 0.511 176 c N 1.836 120.256 118.600 -0.299 0.000 4.235 176 c HA -0.197 4.373 4.570 0.000 0.000 0.301 176 c C -0.033 173.983 174.090 -0.123 0.000 1.409 176 c CA -0.349 55.886 56.329 -0.156 0.000 2.024 176 c CB -3.037 39.410 42.510 -0.104 0.000 1.286 176 c HN 0.316 nan 8.230 nan 0.000 0.746 177 Y N -0.783 119.496 120.300 -0.036 0.000 2.397 177 Y HA 0.363 4.913 4.550 0.000 0.000 0.335 177 Y C 0.829 176.595 175.900 -0.223 0.000 1.213 177 Y CA -0.058 57.951 58.100 -0.152 0.000 1.391 177 Y CB 0.388 38.772 38.460 -0.127 0.000 1.293 177 Y HN 0.152 nan 8.280 nan 0.000 0.557 178 V N 3.803 123.628 119.914 -0.149 0.000 2.415 178 V HA 0.171 4.291 4.120 0.000 0.000 0.267 178 V C 0.238 176.155 176.094 -0.295 0.000 1.042 178 V CA -0.365 61.822 62.300 -0.188 0.000 1.000 178 V CB -0.342 31.366 31.823 -0.192 0.000 1.015 178 V HN 0.888 nan 8.190 nan 0.000 0.478 179 T N 3.866 118.325 114.554 -0.158 0.000 2.888 179 T HA 0.471 4.821 4.350 0.000 0.000 0.284 179 T C -1.656 172.994 174.700 -0.082 0.000 1.017 179 T CA -2.204 59.832 62.100 -0.106 0.000 1.022 179 T CB 2.171 71.082 68.868 0.072 0.000 1.013 179 T HN 0.362 nan 8.240 nan 0.000 0.465 180 P HA 0.018 nan 4.420 nan 0.000 0.218 180 P C -0.197 176.786 177.300 -0.528 0.000 1.148 180 P CA 0.890 63.830 63.100 -0.267 0.000 0.822 180 P CB -0.051 31.514 31.700 -0.226 0.000 0.784 181 F N -0.683 119.288 119.950 0.035 0.000 2.508 181 F HA 0.567 5.094 4.527 0.000 0.000 0.325 181 F C 0.389 176.218 175.800 0.048 0.000 1.090 181 F CA -1.089 56.936 58.000 0.042 0.000 0.945 181 F CB 2.018 41.054 39.000 0.061 0.000 1.156 181 F HN -0.310 nan 8.300 nan 0.000 0.463 182 I N 3.424 124.111 120.570 0.194 0.000 2.548 182 I HA 0.308 4.478 4.170 0.000 0.000 0.287 182 I C -0.585 175.599 176.117 0.113 0.000 1.103 182 I CA -0.362 61.008 61.300 0.116 0.000 1.049 182 I CB 1.066 39.087 38.000 0.036 0.000 1.232 182 I HN 0.680 nan 8.210 nan 0.000 0.429 183 N N 5.175 123.935 118.700 0.100 0.000 2.725 183 N HA -0.193 4.547 4.740 0.000 0.000 0.249 183 N C 0.821 176.390 175.510 0.098 0.000 1.103 183 N CA 1.488 54.586 53.050 0.080 0.000 0.707 183 N CB -0.948 37.567 38.487 0.046 0.000 1.043 183 N HN 1.226 nan 8.380 nan 0.000 0.553 184 G N -2.216 106.665 108.800 0.134 0.000 2.143 184 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 184 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 184 G C 0.113 175.104 174.900 0.152 0.000 0.991 184 G CA 1.035 46.201 45.100 0.110 0.000 0.689 184 G HN 1.339 nan 8.290 nan 0.000 0.522 185 V N -2.966 117.083 119.914 0.225 0.000 3.078 185 V HA 0.961 5.081 4.120 0.000 0.000 0.311 185 V C 0.751 177.007 176.094 0.270 0.000 1.138 185 V CA -0.431 62.006 62.300 0.227 0.000 1.007 185 V CB 1.584 33.468 31.823 0.103 0.000 1.045 185 V HN 1.481 nan 8.190 nan 0.000 0.432 186 G N 1.242 110.139 108.800 0.160 0.000 2.272 186 G HA2 0.116 4.076 3.960 0.000 0.000 0.247 186 G HA3 0.116 4.076 3.960 0.000 0.000 0.247 186 G C 0.193 175.009 174.900 -0.140 0.000 1.272 186 G CA 0.068 45.076 45.100 -0.153 0.000 0.921 186 G HN 1.038 nan 8.290 nan 0.000 0.495 187 N N 2.891 121.453 118.700 -0.229 0.000 3.303 187 N HA 0.006 4.746 4.740 0.000 0.000 0.304 187 N C 1.790 177.219 175.510 -0.135 0.000 1.302 187 N CA -0.762 52.203 53.050 -0.141 0.000 1.213 187 N CB -0.120 38.290 38.487 -0.129 0.000 1.481 187 N HN 0.347 nan 8.380 nan 0.000 0.546 188 I N 0.385 120.890 120.570 -0.109 0.000 2.248 188 I HA -0.291 3.879 4.170 0.000 0.000 0.248 188 I C 1.498 177.569 176.117 -0.077 0.000 1.107 188 I CA 1.333 62.579 61.300 -0.089 0.000 1.373 188 I CB -0.582 37.379 38.000 -0.064 0.000 1.055 188 I HN 0.405 nan 8.210 nan 0.000 0.418 189 K N 0.566 120.922 120.400 -0.072 0.000 2.487 189 K HA 0.171 4.491 4.320 0.000 0.000 0.192 189 K C 1.058 177.617 176.600 -0.069 0.000 1.027 189 K CA 0.561 56.809 56.287 -0.065 0.000 1.054 189 K CB -0.065 32.397 32.500 -0.063 0.000 0.824 189 K HN 0.468 nan 8.250 nan 0.000 0.510 190 G N 2.531 111.282 108.800 -0.082 0.000 2.314 190 G HA2 -0.302 3.658 3.960 0.000 0.000 0.292 190 G HA3 -0.302 3.658 3.960 0.000 0.000 0.292 190 G C -0.452 174.403 174.900 -0.075 0.000 1.059 190 G CA 0.089 45.139 45.100 -0.084 0.000 0.982 190 G HN 0.345 nan 8.290 nan 0.000 0.505 191 Q N -0.631 119.124 119.800 -0.074 0.000 2.312 191 Q HA 0.542 4.882 4.340 0.000 0.000 0.236 191 Q C 1.050 177.016 176.000 -0.057 0.000 0.965 191 Q CA -0.012 55.752 55.803 -0.066 0.000 0.894 191 Q CB 1.091 29.780 28.738 -0.082 0.000 1.225 191 Q HN 0.510 nan 8.270 nan 0.000 0.478 192 G N 0.003 108.779 108.800 -0.039 0.000 2.415 192 G HA2 0.357 4.317 3.960 0.000 0.000 0.269 192 G HA3 0.357 4.317 3.960 0.000 0.000 0.269 192 G C -0.610 174.280 174.900 -0.017 0.000 1.209 192 G CA -0.482 44.600 45.100 -0.031 0.000 0.835 192 G HN 0.388 nan 8.290 nan 0.000 0.534 193 V N 2.162 122.070 119.914 -0.009 0.000 2.304 193 V HA 0.182 4.302 4.120 0.000 0.000 0.262 193 V C 0.161 176.238 176.094 -0.028 0.000 1.061 193 V CA -0.801 61.495 62.300 -0.006 0.000 0.872 193 V CB -0.390 31.445 31.823 0.020 0.000 1.077 193 V HN 0.783 nan 8.190 nan 0.000 0.480 194 c N 3.927 122.526 118.600 -0.003 0.000 2.365 194 c HA 0.936 5.506 4.570 0.000 0.000 0.349 194 c C 0.439 174.511 174.090 -0.032 0.000 1.191 194 c CA -0.887 55.428 56.329 -0.023 0.000 2.114 194 c CB 0.531 43.056 42.510 0.025 0.000 2.367 194 c HN 1.083 nan 8.230 nan 0.000 0.530 195 c N 0.948 119.504 118.600 -0.075 0.000 3.249 195 c HA 0.395 4.965 4.570 0.000 0.000 0.358 195 c C -0.977 173.066 174.090 -0.078 0.000 1.187 195 c CA -0.930 55.354 56.329 -0.075 0.000 1.170 195 c CB -0.096 42.356 42.510 -0.097 0.000 1.478 195 c HN 0.903 nan 8.230 nan 0.000 0.508 196 N N 1.707 120.372 118.700 -0.059 0.000 2.353 196 N HA 0.186 4.926 4.740 0.000 0.000 0.248 196 N C -0.317 175.176 175.510 -0.028 0.000 1.240 196 N CA 1.142 54.171 53.050 -0.035 0.000 0.862 196 N CB 0.544 39.007 38.487 -0.040 0.000 1.086 196 N HN 0.856 nan 8.380 nan 0.000 0.453 197 E N 1.579 121.796 120.200 0.028 0.000 2.321 197 E HA 0.274 4.624 4.350 0.000 0.000 0.278 197 E C -1.727 174.958 176.600 0.142 0.000 0.902 197 E CA -0.684 55.751 56.400 0.057 0.000 0.758 197 E CB 1.359 31.053 29.700 -0.010 0.000 1.213 197 E HN 0.237 nan 8.360 nan 0.000 0.426 198 L N 4.454 125.752 121.223 0.125 0.000 2.324 198 L HA 0.412 4.752 4.340 0.000 0.000 0.274 198 L C -1.400 175.593 176.870 0.205 0.000 1.012 198 L CA -0.405 54.514 54.840 0.132 0.000 0.859 198 L CB 1.178 43.222 42.059 -0.025 0.000 1.224 198 L HN 0.405 nan 8.230 nan 0.000 0.429 199 D N 5.922 126.493 120.400 0.284 0.000 2.393 199 D HA 0.210 4.850 4.640 0.000 0.000 0.232 199 D C 1.412 177.892 176.300 0.300 0.000 1.192 199 D CA 0.224 54.407 54.000 0.305 0.000 0.882 199 D CB 1.266 42.257 40.800 0.318 0.000 1.038 199 D HN 0.553 nan 8.370 nan 0.000 0.499 200 I N 0.707 121.456 120.570 0.299 0.000 2.333 200 I HA -0.037 4.133 4.170 0.000 0.000 0.246 200 I C 0.870 177.320 176.117 0.555 0.000 1.106 200 I CA 0.675 62.191 61.300 0.360 0.000 1.411 200 I CB 0.446 38.597 38.000 0.252 0.000 1.082 200 I HN 0.319 nan 8.210 nan 0.000 0.420 201 W N 2.177 123.652 121.300 0.290 0.000 2.802 201 W HA 0.399 5.059 4.660 0.000 0.000 0.331 201 W C -1.299 175.444 176.519 0.372 0.000 1.021 201 W CA -0.468 57.104 57.345 0.378 0.000 1.259 201 W CB 1.522 31.261 29.460 0.464 0.000 1.323 201 W HN -0.091 nan 8.180 nan 0.000 0.432 202 E N 4.060 124.257 120.200 -0.005 0.000 2.279 202 E HA 0.619 4.969 4.350 0.000 0.000 0.252 202 E C -0.599 175.870 176.600 -0.218 0.000 0.894 202 E CA -0.179 56.270 56.400 0.082 0.000 0.785 202 E CB 1.791 31.709 29.700 0.364 0.000 1.237 202 E HN 0.426 nan 8.360 nan 0.000 0.418 203 A N 3.357 126.017 122.820 -0.267 0.000 2.568 203 A HA 0.757 5.077 4.320 0.000 0.000 0.291 203 A C -1.358 176.215 177.584 -0.019 0.000 1.159 203 A CA -0.867 51.015 52.037 -0.258 0.000 0.679 203 A CB 1.576 20.234 19.000 -0.571 0.000 1.285 203 A HN 0.628 nan 8.150 nan 0.000 0.428 204 N N -2.090 116.641 118.700 0.051 0.000 2.972 204 N HA 0.380 5.120 4.740 0.000 0.000 0.262 204 N C 0.368 175.999 175.510 0.202 0.000 1.478 204 N CA 0.116 53.219 53.050 0.088 0.000 0.841 204 N CB 0.715 39.184 38.487 -0.030 0.000 1.512 204 N HN 0.758 nan 8.380 nan 0.000 0.548 205 S N -1.372 114.397 115.700 0.115 0.000 2.515 205 S HA 0.015 4.485 4.470 0.000 0.000 0.231 205 S C 0.871 175.381 174.600 -0.150 0.000 0.987 205 S CA 0.252 58.475 58.200 0.039 0.000 0.936 205 S CB -0.311 62.884 63.200 -0.009 0.000 0.766 205 S HN 0.511 nan 8.310 nan 0.000 0.528 206 R N 1.338 121.795 120.500 -0.072 0.000 2.254 206 R HA 0.560 4.900 4.340 0.000 0.000 0.193 206 R C 0.567 176.865 176.300 -0.003 0.000 0.929 206 R CA 0.750 56.775 56.100 -0.125 0.000 1.038 206 R CB -0.497 29.750 30.300 -0.088 0.000 1.009 206 R HN 0.490 nan 8.270 nan 0.000 0.512 207 A N 0.381 123.300 122.820 0.164 0.000 2.589 207 A HA 0.654 4.974 4.320 0.000 0.000 0.296 207 A C -1.041 176.608 177.584 0.107 0.000 1.062 207 A CA -0.501 51.653 52.037 0.196 0.000 0.686 207 A CB 1.551 20.572 19.000 0.034 0.000 1.282 207 A HN 0.041 nan 8.150 nan 0.000 0.404 208 T N 0.437 114.964 114.554 -0.044 0.000 2.893 208 T HA 0.724 5.074 4.350 0.000 0.000 0.291 208 T C -0.907 173.782 174.700 -0.017 0.000 1.028 208 T CA -0.315 61.591 62.100 -0.322 0.000 0.995 208 T CB 1.415 69.849 68.868 -0.723 0.000 1.051 208 T HN 0.823 nan 8.240 nan 0.000 0.470 209 H N 0.296 119.280 119.070 -0.144 0.000 2.806 209 H HA 0.711 5.267 4.556 0.000 0.000 0.367 209 H C -1.441 173.971 175.328 0.139 0.000 1.136 209 H CA -0.757 55.342 56.048 0.085 0.000 1.178 209 H CB 0.998 30.893 29.762 0.221 0.000 1.718 209 H HN 0.569 nan 8.280 nan 0.000 0.540 210 I N 2.939 123.449 120.570 -0.100 0.000 2.569 210 I HA 0.703 4.873 4.170 0.000 0.000 0.296 210 I C -0.923 175.131 176.117 -0.106 0.000 1.028 210 I CA -0.851 60.471 61.300 0.036 0.000 1.082 210 I CB 2.027 40.078 38.000 0.084 0.000 1.264 210 I HN 0.750 nan 8.210 nan 0.000 0.429 211 A N 6.930 129.797 122.820 0.078 0.000 2.522 211 A HA 0.534 4.854 4.320 0.000 0.000 0.290 211 A C -2.981 174.673 177.584 0.116 0.000 1.047 211 A CA -0.983 51.066 52.037 0.021 0.000 0.935 211 A CB 0.806 19.815 19.000 0.015 0.000 1.451 211 A HN 0.315 nan 8.150 nan 0.000 0.398 212 P HA 0.262 nan 4.420 nan 0.000 0.276 212 P C -0.914 176.496 177.300 0.184 0.000 1.235 212 P CA 0.492 63.713 63.100 0.200 0.000 0.772 212 P CB 0.295 32.168 31.700 0.288 0.000 0.871 213 H N 3.876 123.046 119.070 0.167 0.000 2.791 213 H HA 0.259 4.815 4.556 0.000 0.000 0.272 213 H C -2.225 173.139 175.328 0.060 0.000 1.188 213 H CA -2.003 54.127 56.048 0.138 0.000 1.436 213 H CB 1.363 31.161 29.762 0.061 0.000 1.467 213 H HN 0.311 nan 8.280 nan 0.000 0.500 214 P HA 0.075 nan 4.420 nan 0.000 0.271 214 P C -0.144 177.136 177.300 -0.033 0.000 1.218 214 P CA -0.170 62.914 63.100 -0.027 0.000 0.780 214 P CB 1.008 32.588 31.700 -0.200 0.000 0.901 215 c N 1.171 119.734 118.600 -0.062 0.000 2.712 215 c HA 0.299 4.869 4.570 0.000 0.000 0.308 215 c C 1.765 175.787 174.090 -0.114 0.000 1.201 215 c CA -0.150 56.128 56.329 -0.084 0.000 1.554 215 c CB 1.455 43.913 42.510 -0.086 0.000 2.117 215 c HN 0.636 nan 8.230 nan 0.000 0.480 216 S N 0.280 115.897 115.700 -0.139 0.000 2.603 216 S HA 0.066 4.536 4.470 0.000 0.000 0.220 216 S C 0.198 174.690 174.600 -0.181 0.000 0.967 216 S CA 0.460 58.572 58.200 -0.146 0.000 0.920 216 S CB -0.270 62.846 63.200 -0.140 0.000 0.773 216 S HN 0.701 nan 8.310 nan 0.000 0.529 217 K N 2.719 122.985 120.400 -0.223 0.000 2.345 217 K HA 0.522 4.842 4.320 0.000 0.000 0.255 217 K C -3.096 173.435 176.600 -0.114 0.000 0.934 217 K CA -2.503 53.638 56.287 -0.243 0.000 0.801 217 K CB 1.450 33.626 32.500 -0.539 0.000 1.137 217 K HN 0.073 nan 8.250 nan 0.000 0.424 218 P HA 0.157 nan 4.420 nan 0.000 0.274 218 P C 0.544 177.848 177.300 0.006 0.000 1.231 218 P CA 0.274 63.359 63.100 -0.025 0.000 0.790 218 P CB 0.605 32.297 31.700 -0.013 0.000 0.951 219 G N 1.231 110.029 108.800 -0.004 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 -0.758 174.153 174.900 0.017 0.000 1.310 219 G CA -0.182 44.920 45.100 0.004 0.000 0.914 219 G HN 0.731 nan 8.290 nan 0.000 0.569 220 L N 0.259 121.495 121.223 0.022 0.000 2.313 220 L HA 0.671 5.011 4.340 0.000 0.000 0.282 220 L C -0.451 176.476 176.870 0.095 0.000 1.092 220 L CA -0.910 53.947 54.840 0.028 0.000 0.831 220 L CB 0.541 42.596 42.059 -0.007 0.000 1.159 220 L HN 0.660 nan 8.230 nan 0.000 0.442 221 Y N 3.991 124.261 120.300 -0.050 0.000 2.338 221 Y HA 0.529 5.079 4.550 0.000 0.000 0.333 221 Y C 0.357 176.232 175.900 -0.041 0.000 0.968 221 Y CA -0.871 57.205 58.100 -0.040 0.000 1.123 221 Y CB 1.798 40.233 38.460 -0.041 0.000 1.165 221 Y HN 0.587 nan 8.280 nan 0.000 0.452 222 G N 5.348 113.957 108.800 -0.317 0.000 2.396 222 G HA2 0.372 4.332 3.960 0.000 0.000 0.292 222 G HA3 0.372 4.332 3.960 0.000 0.000 0.292 222 G C -0.132 174.602 174.900 -0.277 0.000 1.106 222 G CA -0.287 44.676 45.100 -0.228 0.000 1.055 222 G HN 0.948 nan 8.290 nan 0.000 0.424 223 c N 1.719 120.318 118.600 -0.002 0.000 2.443 223 c HA 0.926 5.496 4.570 0.000 0.000 0.369 223 c C 0.508 174.610 174.090 0.019 0.000 1.241 223 c CA -0.747 55.650 56.329 0.114 0.000 2.413 223 c CB 1.054 43.661 42.510 0.162 0.000 2.451 223 c HN 0.607 nan 8.230 nan 0.000 0.595 224 T N 1.344 115.923 114.554 0.040 0.000 2.893 224 T HA 0.710 5.060 4.350 0.000 0.000 0.293 224 T C 0.737 175.447 174.700 0.017 0.000 1.027 224 T CA 0.803 62.907 62.100 0.006 0.000 0.988 224 T CB 1.196 70.060 68.868 -0.007 0.000 1.043 224 T HN 2.093 nan 8.240 nan 0.000 0.461 225 G N 2.735 111.537 108.800 0.003 0.000 2.634 225 G HA2 -0.321 3.639 3.960 0.000 0.000 0.309 225 G HA3 -0.321 3.639 3.960 0.000 0.000 0.309 225 G C 0.542 175.446 174.900 0.007 0.000 1.265 225 G CA 0.742 45.844 45.100 0.003 0.000 0.998 225 G HN 0.731 nan 8.290 nan 0.000 0.551 226 D N 1.204 121.608 120.400 0.007 0.000 2.351 226 D HA 0.018 4.658 4.640 0.000 0.000 0.216 226 D C 2.229 178.532 176.300 0.006 0.000 0.968 226 D CA 1.231 55.234 54.000 0.004 0.000 0.899 226 D CB -0.197 40.604 40.800 0.002 0.000 0.907 226 D HN 0.709 nan 8.370 nan 0.000 0.514 227 E N -0.440 119.772 120.200 0.021 0.000 2.204 227 E HA -0.106 4.244 4.350 0.000 0.000 0.194 227 E C 1.569 178.179 176.600 0.016 0.000 0.989 227 E CA 0.589 57.005 56.400 0.028 0.000 0.824 227 E CB 0.076 29.832 29.700 0.094 0.000 0.756 227 E HN 0.304 nan 8.360 nan 0.000 0.477 228 c N 0.543 119.151 118.600 0.013 0.000 2.562 228 c HA 0.166 4.736 4.570 0.000 0.000 0.266 228 c C 1.470 175.547 174.090 -0.021 0.000 1.382 228 c CA -0.279 56.046 56.329 -0.006 0.000 1.742 228 c CB -1.118 41.387 42.510 -0.008 0.000 1.812 228 c HN 0.338 nan 8.230 nan 0.000 0.559 229 G N -0.039 108.753 108.800 -0.013 0.000 2.510 229 G HA2 0.351 4.311 3.960 0.000 0.000 0.280 229 G HA3 0.351 4.311 3.960 0.000 0.000 0.280 229 G C 1.011 175.901 174.900 -0.016 0.000 1.386 229 G CA 0.032 45.124 45.100 -0.012 0.000 1.047 229 G HN 0.213 nan 8.290 nan 0.000 0.527 230 S N -0.493 115.201 115.700 -0.009 0.000 2.374 230 S HA -0.118 4.352 4.470 0.000 0.000 0.227 230 S C 2.112 176.707 174.600 -0.008 0.000 1.037 230 S CA 1.759 59.955 58.200 -0.006 0.000 1.024 230 S CB -0.193 63.007 63.200 -0.000 0.000 0.861 230 S HN 0.480 nan 8.310 nan 0.000 0.456 231 S N 0.787 116.482 115.700 -0.009 0.000 2.573 231 S HA 0.404 4.874 4.470 0.000 0.000 0.244 231 S C 0.736 175.324 174.600 -0.020 0.000 0.984 231 S CA -0.296 57.896 58.200 -0.013 0.000 1.001 231 S CB 0.719 63.913 63.200 -0.010 0.000 0.788 231 S HN 0.502 nan 8.310 nan 0.000 0.456 232 G N 2.280 111.066 108.800 -0.023 0.000 2.714 232 G HA2 0.443 4.403 3.960 0.000 0.000 0.197 232 G HA3 0.443 4.403 3.960 0.000 0.000 0.197 232 G C 0.859 175.727 174.900 -0.053 0.000 1.449 232 G CA -0.502 44.579 45.100 -0.031 0.000 1.065 232 G HN 0.420 nan 8.290 nan 0.000 0.575 233 I N -2.567 117.960 120.570 -0.073 0.000 3.419 233 I HA 0.343 4.513 4.170 0.000 0.000 0.286 233 I C 0.281 176.339 176.117 -0.099 0.000 1.268 233 I CA -0.198 61.031 61.300 -0.118 0.000 1.414 233 I CB -0.255 37.617 38.000 -0.215 0.000 1.074 233 I HN 0.003 nan 8.210 nan 0.000 0.457 234 c N 1.347 119.907 118.600 -0.065 0.000 2.561 234 c HA 0.413 4.983 4.570 0.000 0.000 0.319 234 c C -0.148 173.937 174.090 -0.007 0.000 1.198 234 c CA -0.552 55.751 56.329 -0.043 0.000 1.665 234 c CB 1.270 43.748 42.510 -0.054 0.000 2.258 234 c HN 0.395 nan 8.230 nan 0.000 0.493 235 D N 1.638 122.061 120.400 0.038 0.000 2.402 235 D HA 0.151 4.792 4.640 0.000 0.000 0.235 235 D C 1.027 177.427 176.300 0.166 0.000 1.226 235 D CA 0.212 54.263 54.000 0.085 0.000 0.918 235 D CB 0.498 41.366 40.800 0.113 0.000 1.043 235 D HN 0.454 nan 8.370 nan 0.000 0.506 236 K N 2.422 122.875 120.400 0.088 0.000 2.026 236 K HA -0.145 4.175 4.320 0.000 0.000 0.208 236 K C 1.841 178.544 176.600 0.172 0.000 1.048 236 K CA 1.388 57.724 56.287 0.082 0.000 0.929 236 K CB -0.037 32.455 32.500 -0.014 0.000 0.713 236 K HN 0.440 nan 8.250 nan 0.000 0.439 237 A N 1.189 124.052 122.820 0.073 0.000 1.897 237 A HA 0.135 4.455 4.320 0.000 0.000 0.215 237 A C 1.122 178.631 177.584 -0.124 0.000 1.181 237 A CA 1.324 53.361 52.037 -0.001 0.000 0.620 237 A CB -0.791 18.196 19.000 -0.021 0.000 0.821 237 A HN 0.455 nan 8.150 nan 0.000 0.443 238 G N -2.465 106.201 108.800 -0.225 0.000 2.781 238 G HA2 -0.078 3.882 3.960 0.000 0.000 0.683 238 G HA3 -0.078 3.882 3.960 0.000 0.000 0.683 238 G C -0.076 174.641 174.900 -0.306 0.000 1.390 238 G CA -0.268 44.482 45.100 -0.584 0.000 0.850 238 G HN 1.553 nan 8.290 nan 0.000 0.557 239 c N 2.556 120.907 118.600 -0.416 0.000 2.176 239 c HA 0.760 5.330 4.570 0.000 0.000 0.329 239 c C 1.290 175.251 174.090 -0.215 0.000 1.113 239 c CA 0.608 56.655 56.329 -0.470 0.000 1.562 239 c CB -1.260 40.567 42.510 -1.137 0.000 2.040 239 c HN 1.659 nan 8.230 nan 0.000 0.460 240 G N 4.672 113.414 108.800 -0.097 0.000 2.476 240 G HA2 0.461 4.421 3.960 0.000 0.000 0.286 240 G HA3 0.461 4.421 3.960 0.000 0.000 0.286 240 G C -1.046 173.861 174.900 0.010 0.000 1.177 240 G CA -0.292 44.723 45.100 -0.142 0.000 0.870 240 G HN 0.868 nan 8.290 nan 0.000 0.528 241 W N 3.086 124.191 121.300 -0.326 0.000 2.591 241 W HA 0.413 5.073 4.660 0.000 0.000 0.311 241 W C -1.420 174.955 176.519 -0.239 0.000 1.003 241 W CA -0.926 56.279 57.345 -0.234 0.000 1.332 241 W CB 1.585 30.862 29.460 -0.305 0.000 1.272 241 W HN 0.469 nan 8.180 nan 0.000 0.412 242 N N 3.497 122.004 118.700 -0.321 0.000 2.504 242 N HA 0.119 4.859 4.740 0.000 0.000 0.280 242 N C 0.529 175.833 175.510 -0.344 0.000 1.052 242 N CA -0.122 52.861 53.050 -0.112 0.000 0.887 242 N CB 0.681 39.256 38.487 0.146 0.000 1.323 242 N HN 0.498 nan 8.380 nan 0.000 0.509 243 H N 1.862 120.804 119.070 -0.212 0.000 2.394 243 H HA -0.102 4.454 4.556 0.000 0.000 0.297 243 H C 1.141 176.404 175.328 -0.108 0.000 1.113 243 H CA 2.065 57.998 56.048 -0.192 0.000 1.277 243 H CB 0.432 30.210 29.762 0.027 0.000 1.370 243 H HN 0.565 nan 8.280 nan 0.000 0.506 244 N N 0.490 119.245 118.700 0.091 0.000 2.120 244 N HA -0.109 4.631 4.740 0.000 0.000 0.188 244 N C 1.737 177.240 175.510 -0.012 0.000 1.024 244 N CA 0.928 54.016 53.050 0.064 0.000 0.852 244 N CB -0.187 38.348 38.487 0.080 0.000 1.003 244 N HN 0.408 nan 8.380 nan 0.000 0.424 245 R N 0.695 121.160 120.500 -0.059 0.000 2.152 245 R HA -0.024 4.316 4.340 0.000 0.000 0.232 245 R C 1.286 177.496 176.300 -0.149 0.000 1.117 245 R CA 0.806 56.855 56.100 -0.085 0.000 0.981 245 R CB -0.247 30.012 30.300 -0.069 0.000 0.870 245 R HN 0.364 nan 8.270 nan 0.000 0.451 246 I N -2.120 118.303 120.570 -0.245 0.000 3.884 246 I HA 0.263 4.433 4.170 0.000 0.000 0.330 246 I C -0.203 175.841 176.117 -0.122 0.000 1.451 246 I CA -0.449 60.703 61.300 -0.246 0.000 1.165 246 I CB 0.051 37.757 38.000 -0.490 0.000 1.097 246 I HN -0.074 nan 8.210 nan 0.000 0.404 247 N N 1.108 119.770 118.700 -0.062 0.000 2.756 247 N HA -0.158 4.582 4.740 0.000 0.000 0.248 247 N C -0.874 174.658 175.510 0.037 0.000 1.062 247 N CA 0.874 53.921 53.050 -0.005 0.000 0.696 247 N CB -1.032 37.449 38.487 -0.010 0.000 0.946 247 N HN 0.328 nan 8.380 nan 0.000 0.548 248 V N 1.192 121.153 119.914 0.078 0.000 2.405 248 V HA 0.185 4.305 4.120 0.000 0.000 0.253 248 V C 1.536 177.745 176.094 0.193 0.000 0.963 248 V CA 0.090 62.479 62.300 0.148 0.000 1.003 248 V CB 0.514 32.468 31.823 0.218 0.000 1.251 248 V HN 0.523 nan 8.190 nan 0.000 0.520 249 T N -2.193 112.449 114.554 0.147 0.000 3.155 249 T HA -0.116 4.234 4.350 0.000 0.000 0.264 249 T C 0.881 175.718 174.700 0.229 0.000 1.160 249 T CA 1.318 63.522 62.100 0.174 0.000 1.075 249 T CB -0.384 68.554 68.868 0.117 0.000 0.921 249 T HN 0.732 nan 8.240 nan 0.000 0.533 250 D N -1.344 119.167 120.400 0.186 0.000 2.395 250 D HA 0.183 4.823 4.640 0.000 0.000 0.213 250 D C 1.216 177.632 176.300 0.193 0.000 1.110 250 D CA -0.677 53.392 54.000 0.115 0.000 0.835 250 D CB -0.456 40.322 40.800 -0.037 0.000 0.965 250 D HN 0.342 nan 8.370 nan 0.000 0.505 251 F N 0.800 120.808 119.950 0.097 0.000 2.084 251 F HA 0.107 4.634 4.527 0.000 0.000 0.296 251 F C 0.065 175.882 175.800 0.029 0.000 1.111 251 F CA 0.606 58.576 58.000 -0.050 0.000 1.224 251 F CB 0.157 38.927 39.000 -0.382 0.000 0.991 251 F HN 0.003 nan 8.300 nan 0.000 0.471 252 Y N 0.384 120.701 120.300 0.028 0.000 2.425 252 Y HA 0.585 5.135 4.550 0.000 0.000 0.344 252 Y C -0.221 175.383 175.900 -0.493 0.000 0.969 252 Y CA -0.422 57.551 58.100 -0.212 0.000 1.052 252 Y CB 1.457 39.885 38.460 -0.055 0.000 1.215 252 Y HN 0.246 nan 8.280 nan 0.000 0.451 253 G N 4.393 112.315 108.800 -1.462 0.000 2.320 253 G HA2 0.276 4.236 3.960 0.000 0.000 0.296 253 G HA3 0.276 4.236 3.960 0.000 0.000 0.296 253 G C -1.922 172.261 174.900 -1.195 0.000 1.306 253 G CA -1.426 42.562 45.100 -1.853 0.000 0.836 253 G HN 0.644 nan 8.290 nan 0.000 0.517 254 R N 0.154 120.214 120.500 -0.732 0.000 2.298 254 R HA 0.568 4.908 4.340 0.000 0.000 0.310 254 R C 0.693 177.014 176.300 0.035 0.000 1.068 254 R CA 0.661 56.613 56.100 -0.247 0.000 0.957 254 R CB 0.822 31.039 30.300 -0.137 0.000 1.003 254 R HN 1.934 nan 8.270 nan 0.000 0.454 255 G N 1.896 110.722 108.800 0.044 0.000 2.549 255 G HA2 -0.238 3.722 3.960 0.000 0.000 0.404 255 G HA3 -0.238 3.722 3.960 0.000 0.000 0.404 255 G C 0.079 175.030 174.900 0.085 0.000 1.292 255 G CA -0.593 44.556 45.100 0.082 0.000 0.935 255 G HN 0.583 nan 8.290 nan 0.000 0.512 256 K N 0.498 120.907 120.400 0.014 0.000 2.365 256 K HA -0.046 4.274 4.320 0.000 0.000 0.199 256 K C 2.455 178.999 176.600 -0.093 0.000 1.045 256 K CA 1.472 57.740 56.287 -0.032 0.000 0.962 256 K CB -0.045 32.432 32.500 -0.038 0.000 0.759 256 K HN 0.561 nan 8.250 nan 0.000 0.469 257 Q N 0.084 119.778 119.800 -0.176 0.000 2.466 257 Q HA -0.068 4.272 4.340 0.000 0.000 0.210 257 Q C -0.591 175.048 176.000 -0.601 0.000 0.961 257 Q CA 0.632 56.200 55.803 -0.393 0.000 0.953 257 Q CB -0.065 28.381 28.738 -0.486 0.000 1.011 257 Q HN 0.235 nan 8.270 nan 0.000 0.516 258 Y N 0.412 120.623 120.300 -0.149 0.000 2.468 258 Y HA 0.321 4.871 4.550 0.000 0.000 0.342 258 Y C 1.089 176.825 175.900 -0.273 0.000 1.021 258 Y CA -1.182 56.793 58.100 -0.209 0.000 1.079 258 Y CB 1.592 39.899 38.460 -0.255 0.000 1.226 258 Y HN -0.256 nan 8.280 nan 0.000 0.460 259 K N 0.918 121.179 120.400 -0.232 0.000 2.097 259 K HA 0.018 4.338 4.320 0.000 0.000 0.206 259 K C -0.018 176.320 176.600 -0.436 0.000 1.049 259 K CA 0.889 56.953 56.287 -0.372 0.000 0.933 259 K CB -0.101 32.040 32.500 -0.599 0.000 0.717 259 K HN 0.307 nan 8.250 nan 0.000 0.442 260 V N 3.103 122.667 119.914 -0.582 0.000 2.357 260 V HA 0.075 4.195 4.120 0.000 0.000 0.284 260 V C -0.706 175.124 176.094 -0.439 0.000 1.018 260 V CA -1.133 60.831 62.300 -0.561 0.000 0.841 260 V CB 1.476 32.823 31.823 -0.794 0.000 0.991 260 V HN 0.093 nan 8.190 nan 0.000 0.437 261 D N 3.526 123.741 120.400 -0.309 0.000 2.380 261 D HA 0.131 4.771 4.640 0.000 0.000 0.230 261 D C 1.344 177.546 176.300 -0.163 0.000 1.154 261 D CA 0.041 53.917 54.000 -0.207 0.000 0.859 261 D CB 1.619 42.374 40.800 -0.075 0.000 1.045 261 D HN 0.557 nan 8.370 nan 0.000 0.495 262 S N 1.538 117.059 115.700 -0.297 0.000 2.595 262 S HA -0.149 4.321 4.470 0.000 0.000 0.235 262 S C 1.499 176.153 174.600 0.090 0.000 0.974 262 S CA 1.013 59.189 58.200 -0.040 0.000 0.942 262 S CB -0.573 62.386 63.200 -0.401 0.000 0.766 262 S HN 0.518 nan 8.310 nan 0.000 0.536 263 T N -1.465 113.103 114.554 0.023 0.000 3.107 263 T HA 0.365 4.715 4.350 0.000 0.000 0.249 263 T C 0.482 175.227 174.700 0.076 0.000 1.096 263 T CA -0.515 61.609 62.100 0.040 0.000 1.012 263 T CB -0.060 68.812 68.868 0.007 0.000 0.977 263 T HN 0.369 nan 8.240 nan 0.000 0.527 264 R N 0.420 121.001 120.500 0.134 0.000 2.795 264 R HA 0.524 4.864 4.340 0.000 0.000 0.275 264 R C -0.704 175.729 176.300 0.223 0.000 0.981 264 R CA -0.982 55.197 56.100 0.133 0.000 0.917 264 R CB 1.473 31.829 30.300 0.093 0.000 1.202 264 R HN 0.018 nan 8.270 nan 0.000 0.469 265 K N 2.095 122.566 120.400 0.119 0.000 2.527 265 K HA 0.048 4.369 4.320 0.000 0.000 0.278 265 K C -0.895 175.824 176.600 0.199 0.000 0.981 265 K CA 0.808 57.129 56.287 0.057 0.000 1.009 265 K CB 0.283 32.785 32.500 0.004 0.000 0.895 265 K HN 0.481 nan 8.250 nan 0.000 0.493 266 F N -1.536 118.428 119.950 0.023 0.000 2.686 266 F HA 0.370 4.897 4.527 0.000 0.000 0.311 266 F C -0.984 174.788 175.800 -0.047 0.000 1.128 266 F CA -1.102 56.911 58.000 0.023 0.000 0.946 266 F CB 1.208 40.255 39.000 0.078 0.000 1.336 266 F HN 0.182 nan 8.300 nan 0.000 0.457 267 T N 1.783 116.440 114.554 0.172 0.000 2.829 267 T HA 0.639 4.989 4.350 0.000 0.000 0.282 267 T C -0.932 173.750 174.700 -0.030 0.000 0.990 267 T CA -0.598 61.468 62.100 -0.056 0.000 1.028 267 T CB 1.664 70.508 68.868 -0.040 0.000 0.951 267 T HN 0.565 nan 8.240 nan 0.000 0.460 268 V N 3.691 123.335 119.914 -0.449 0.000 2.350 268 V HA 0.408 4.528 4.120 0.000 0.000 0.285 268 V C 0.120 175.906 176.094 -0.513 0.000 1.014 268 V CA -0.723 61.229 62.300 -0.581 0.000 0.831 268 V CB 1.450 32.619 31.823 -1.090 0.000 1.000 268 V HN 0.960 nan 8.190 nan 0.000 0.433 269 T N 3.642 117.885 114.554 -0.518 0.000 2.771 269 T HA 0.510 4.860 4.350 0.000 0.000 0.281 269 T C -0.035 174.411 174.700 -0.424 0.000 0.982 269 T CA -0.310 61.508 62.100 -0.471 0.000 0.978 269 T CB 1.308 69.719 68.868 -0.762 0.000 0.930 269 T HN 0.610 nan 8.240 nan 0.000 0.447 270 S N 3.409 118.972 115.700 -0.228 0.000 2.502 270 S HA 0.485 4.955 4.470 0.000 0.000 0.304 270 S C -0.634 173.599 174.600 -0.611 0.000 1.097 270 S CA -0.931 57.041 58.200 -0.381 0.000 1.045 270 S CB 1.621 64.676 63.200 -0.241 0.000 1.019 270 S HN 0.628 nan 8.310 nan 0.000 0.481 271 Q N 1.592 120.980 119.800 -0.686 0.000 2.325 271 Q HA 0.453 4.793 4.340 0.000 0.000 0.270 271 Q C -1.555 174.094 176.000 -0.584 0.000 1.020 271 Q CA -0.344 55.153 55.803 -0.510 0.000 0.785 271 Q CB 1.545 30.141 28.738 -0.237 0.000 1.259 271 Q HN 0.611 nan 8.270 nan 0.000 0.452 272 F N 1.721 121.702 119.950 0.052 0.000 2.291 272 F HA 0.291 4.818 4.527 0.000 0.000 0.368 272 F C -0.089 175.732 175.800 0.035 0.000 1.085 272 F CA -0.918 57.112 58.000 0.049 0.000 1.165 272 F CB 0.598 39.626 39.000 0.048 0.000 1.429 272 F HN 0.180 nan 8.300 nan 0.000 0.503 273 V N 3.122 123.110 119.914 0.122 0.000 2.508 273 V HA 0.551 4.671 4.120 0.000 0.000 0.281 273 V C 0.556 176.691 176.094 0.069 0.000 1.041 273 V CA -0.475 61.857 62.300 0.055 0.000 1.016 273 V CB 0.638 32.453 31.823 -0.012 0.000 0.984 273 V HN 0.774 nan 8.190 nan 0.000 0.478 274 A N 4.818 127.670 122.820 0.052 0.000 2.320 274 A HA 0.774 5.094 4.320 0.000 0.000 0.334 274 A C 0.103 177.704 177.584 0.028 0.000 1.147 274 A CA -0.852 51.214 52.037 0.048 0.000 0.820 274 A CB 0.832 19.861 19.000 0.050 0.000 1.218 274 A HN 0.916 nan 8.150 nan 0.000 0.482 275 N N 0.627 119.344 118.700 0.029 0.000 2.431 275 N HA 0.170 4.910 4.740 0.000 0.000 0.289 275 N C 0.414 175.935 175.510 0.017 0.000 1.277 275 N CA -0.229 52.833 53.050 0.021 0.000 0.972 275 N CB 0.139 38.641 38.487 0.026 0.000 1.143 275 N HN 0.567 nan 8.380 nan 0.000 0.578 276 K N -0.726 119.682 120.400 0.014 0.000 2.103 276 K HA -0.145 4.175 4.320 0.000 0.000 0.207 276 K C 1.540 178.147 176.600 0.011 0.000 1.048 276 K CA 1.602 57.895 56.287 0.011 0.000 0.930 276 K CB -0.166 32.340 32.500 0.009 0.000 0.716 276 K HN 0.555 nan 8.250 nan 0.000 0.444 277 Q N -0.757 119.050 119.800 0.013 0.000 2.515 277 Q HA 0.030 4.370 4.340 0.000 0.000 0.212 277 Q C 0.849 176.857 176.000 0.013 0.000 0.970 277 Q CA 0.585 56.395 55.803 0.012 0.000 0.941 277 Q CB 0.462 29.207 28.738 0.012 0.000 0.998 277 Q HN 0.526 nan 8.270 nan 0.000 0.518 278 G N 1.156 109.967 108.800 0.017 0.000 2.159 278 G HA2 -0.203 3.757 3.960 0.000 0.000 0.256 278 G HA3 -0.203 3.757 3.960 0.000 0.000 0.256 278 G C -0.424 174.492 174.900 0.026 0.000 0.977 278 G CA 0.103 45.216 45.100 0.021 0.000 0.652 278 G HN 0.293 nan 8.290 nan 0.000 0.531 279 D N -0.204 120.212 120.400 0.026 0.000 2.283 279 D HA 0.472 5.112 4.640 0.000 0.000 0.248 279 D C 0.665 176.992 176.300 0.044 0.000 1.072 279 D CA -0.556 53.462 54.000 0.029 0.000 0.929 279 D CB 1.618 42.433 40.800 0.024 0.000 1.182 279 D HN 0.197 nan 8.370 nan 0.000 0.433 280 L N 2.084 123.339 121.223 0.052 0.000 2.410 280 L HA 0.132 4.472 4.340 0.000 0.000 0.273 280 L C 0.798 177.717 176.870 0.082 0.000 1.152 280 L CA 0.505 55.393 54.840 0.079 0.000 0.855 280 L CB 0.210 42.323 42.059 0.090 0.000 1.129 280 L HN 0.478 nan 8.230 nan 0.000 0.463 281 I N -0.488 120.134 120.570 0.087 0.000 4.530 281 I HA 0.453 4.623 4.170 0.000 0.000 0.318 281 I C -0.118 176.059 176.117 0.100 0.000 1.257 281 I CA -0.240 61.114 61.300 0.089 0.000 1.301 281 I CB 0.272 38.313 38.000 0.068 0.000 1.297 281 I HN 0.479 nan 8.210 nan 0.000 0.451 282 E N 1.796 122.037 120.200 0.068 0.000 2.290 282 E HA 0.583 4.933 4.350 0.000 0.000 0.274 282 E C -1.688 174.909 176.600 -0.005 0.000 0.889 282 E CA -0.705 55.692 56.400 -0.006 0.000 0.760 282 E CB 3.128 32.679 29.700 -0.248 0.000 1.206 282 E HN 0.026 nan 8.360 nan 0.000 0.419 283 L N 3.831 125.026 121.223 -0.046 0.000 2.265 283 L HA 0.301 4.641 4.340 0.000 0.000 0.289 283 L C -0.215 176.484 176.870 -0.285 0.000 1.033 283 L CA -0.202 54.602 54.840 -0.061 0.000 0.814 283 L CB 0.406 42.506 42.059 0.067 0.000 1.203 283 L HN 0.440 nan 8.230 nan 0.000 0.423 284 H N 2.734 121.623 119.070 -0.302 0.000 2.499 284 H HA 0.687 5.243 4.556 0.000 0.000 0.340 284 H C -0.549 174.587 175.328 -0.320 0.000 1.148 284 H CA -0.948 54.930 56.048 -0.283 0.000 1.215 284 H CB 2.422 32.031 29.762 -0.255 0.000 1.529 284 H HN 0.328 nan 8.280 nan 0.000 0.510 285 R N 1.906 122.312 120.500 -0.157 0.000 2.621 285 R HA 0.236 4.576 4.340 0.000 0.000 0.284 285 R C -1.580 174.652 176.300 -0.113 0.000 0.998 285 R CA -0.634 55.330 56.100 -0.226 0.000 0.895 285 R CB 1.065 31.212 30.300 -0.256 0.000 1.195 285 R HN 0.954 nan 8.270 nan 0.000 0.450 286 H N 1.437 120.342 119.070 -0.275 0.000 3.016 286 H HA 0.455 5.011 4.556 0.000 0.000 0.362 286 H C -1.423 173.718 175.328 -0.311 0.000 1.233 286 H CA -0.652 55.322 56.048 -0.124 0.000 1.124 286 H CB 1.291 31.048 29.762 -0.007 0.000 1.850 286 H HN 0.512 nan 8.280 nan 0.000 0.549 287 Y N 0.312 120.809 120.300 0.328 0.000 2.598 287 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 287 Y C -0.062 175.971 175.900 0.221 0.000 1.038 287 Y CA -1.055 57.175 58.100 0.216 0.000 1.100 287 Y CB 2.273 40.855 38.460 0.205 0.000 1.281 287 Y HN 0.475 nan 8.280 nan 0.000 0.488 288 I N 1.685 122.444 120.570 0.315 0.000 2.500 288 I HA 0.347 4.517 4.170 0.000 0.000 0.286 288 I C -1.154 175.078 176.117 0.192 0.000 1.063 288 I CA -0.440 60.985 61.300 0.207 0.000 1.062 288 I CB 1.978 40.061 38.000 0.139 0.000 1.223 288 I HN 0.503 nan 8.210 nan 0.000 0.435 289 Q N 5.512 125.395 119.800 0.138 0.000 2.305 289 Q HA 0.295 4.635 4.340 0.000 0.000 0.271 289 Q C -1.185 174.853 176.000 0.064 0.000 1.046 289 Q CA -0.492 55.379 55.803 0.114 0.000 0.798 289 Q CB 1.615 30.404 28.738 0.084 0.000 1.286 289 Q HN 0.602 nan 8.270 nan 0.000 0.435 290 D N 3.146 123.580 120.400 0.056 0.000 2.723 290 D HA -0.199 4.441 4.640 0.000 0.000 0.236 290 D C -0.660 175.658 176.300 0.029 0.000 1.138 290 D CA 1.320 55.340 54.000 0.034 0.000 0.676 290 D CB -1.095 39.718 40.800 0.020 0.000 1.069 290 D HN 0.894 nan 8.370 nan 0.000 0.430 291 N N -1.054 117.667 118.700 0.035 0.000 2.735 291 N HA -0.234 4.506 4.740 0.000 0.000 0.248 291 N C -0.683 174.844 175.510 0.028 0.000 1.083 291 N CA 1.429 54.495 53.050 0.027 0.000 0.703 291 N CB -0.373 38.123 38.487 0.015 0.000 1.005 291 N HN 0.467 nan 8.380 nan 0.000 0.550 292 K N -1.054 119.370 120.400 0.041 0.000 2.464 292 K HA 0.572 4.892 4.320 0.000 0.000 0.253 292 K C -0.785 175.855 176.600 0.066 0.000 0.933 292 K CA -0.641 55.669 56.287 0.038 0.000 0.801 292 K CB 2.213 34.730 32.500 0.028 0.000 1.271 292 K HN -0.080 nan 8.250 nan 0.000 0.430 293 V N 4.495 124.439 119.914 0.051 0.000 2.488 293 V HA 0.309 4.429 4.120 0.000 0.000 0.277 293 V C -0.283 175.873 176.094 0.104 0.000 1.046 293 V CA -0.333 62.010 62.300 0.071 0.000 0.986 293 V CB 0.605 32.400 31.823 -0.047 0.000 0.989 293 V HN 0.547 nan 8.190 nan 0.000 0.475 294 I N 5.340 126.030 120.570 0.201 0.000 2.382 294 I HA 0.343 4.513 4.170 0.000 0.000 0.285 294 I C 0.377 176.726 176.117 0.387 0.000 1.007 294 I CA -0.143 61.295 61.300 0.231 0.000 1.142 294 I CB 1.267 39.362 38.000 0.159 0.000 1.289 294 I HN 0.554 nan 8.210 nan 0.000 0.453 295 E N 3.988 124.381 120.200 0.322 0.000 2.349 295 E HA 0.346 4.696 4.350 0.000 0.000 0.262 295 E C -0.211 176.661 176.600 0.453 0.000 1.088 295 E CA -0.425 56.169 56.400 0.323 0.000 0.899 295 E CB 0.965 30.777 29.700 0.187 0.000 1.044 295 E HN 0.429 nan 8.360 nan 0.000 0.420 296 S N 0.298 116.190 115.700 0.320 0.000 2.584 296 S HA 0.320 4.790 4.470 0.000 0.000 0.270 296 S C 0.059 174.791 174.600 0.220 0.000 1.346 296 S CA -0.592 57.727 58.200 0.198 0.000 1.018 296 S CB 0.891 64.114 63.200 0.039 0.000 0.899 296 S HN 0.594 nan 8.310 nan 0.000 0.542 297 A N 1.702 124.702 122.820 0.299 0.000 2.293 297 A HA 0.598 4.918 4.320 0.000 0.000 0.302 297 A C 0.036 177.806 177.584 0.310 0.000 1.119 297 A CA -0.615 51.592 52.037 0.283 0.000 0.823 297 A CB 0.316 19.480 19.000 0.273 0.000 1.097 297 A HN 0.597 nan 8.150 nan 0.000 0.491 298 V N 1.722 121.760 119.914 0.207 0.000 2.963 298 V HA 0.053 4.173 4.120 0.000 0.000 0.306 298 V C 0.761 176.950 176.094 0.159 0.000 1.077 298 V CA -0.196 62.206 62.300 0.170 0.000 1.124 298 V CB 1.404 33.288 31.823 0.102 0.000 0.987 298 V HN 0.643 nan 8.190 nan 0.000 0.487 299 V N 3.712 123.709 119.914 0.138 0.000 2.720 299 V HA -0.056 4.064 4.120 0.000 0.000 0.307 299 V C 0.954 177.060 176.094 0.021 0.000 1.071 299 V CA 0.698 63.016 62.300 0.030 0.000 1.199 299 V CB 0.309 32.169 31.823 0.061 0.000 0.900 299 V HN 0.974 nan 8.190 nan 0.000 0.494 300 N N 3.646 122.340 118.700 -0.010 0.000 2.351 300 N HA 0.323 5.063 4.740 0.000 0.000 0.254 300 N C -0.454 175.050 175.510 -0.010 0.000 1.241 300 N CA -0.287 52.768 53.050 0.007 0.000 0.883 300 N CB 0.174 38.677 38.487 0.027 0.000 1.202 300 N HN 0.711 nan 8.380 nan 0.000 0.512 301 I N -2.978 117.578 120.570 -0.024 0.000 3.002 301 I HA 0.632 4.802 4.170 0.000 0.000 0.310 301 I C -0.062 176.041 176.117 -0.023 0.000 1.087 301 I CA -1.298 59.984 61.300 -0.029 0.000 1.017 301 I CB 1.885 39.857 38.000 -0.048 0.000 1.226 301 I HN -0.075 nan 8.210 nan 0.000 0.443 302 S N 2.202 117.889 115.700 -0.023 0.000 2.554 302 S HA 0.858 5.328 4.470 0.000 0.000 0.278 302 S C 0.341 174.923 174.600 -0.030 0.000 1.242 302 S CA 0.496 58.685 58.200 -0.019 0.000 1.051 302 S CB 1.012 64.204 63.200 -0.013 0.000 0.986 302 S HN 1.622 nan 8.310 nan 0.000 0.502 303 G N 3.465 112.249 108.800 -0.027 0.000 2.483 303 G HA2 -0.025 3.935 3.960 0.000 0.000 0.196 303 G HA3 -0.025 3.935 3.960 0.000 0.000 0.196 303 G C -2.709 172.167 174.900 -0.039 0.000 2.335 303 G CA -0.221 44.855 45.100 -0.040 0.000 1.576 303 G HN 0.781 nan 8.290 nan 0.000 0.499 304 P HA 0.421 nan 4.420 nan 0.000 0.270 304 P C -2.377 174.937 177.300 0.024 0.000 1.223 304 P CA -0.862 62.224 63.100 -0.023 0.000 0.785 304 P CB 0.059 31.755 31.700 -0.007 0.000 0.923 305 P HA 0.053 nan 4.420 nan 0.000 0.270 305 P C -0.411 176.897 177.300 0.013 0.000 1.223 305 P CA 0.102 63.214 63.100 0.020 0.000 0.785 305 P CB 0.310 32.012 31.700 0.002 0.000 0.923 306 K N 2.581 122.980 120.400 -0.001 0.000 2.222 306 K HA 0.299 4.619 4.320 0.000 0.000 0.243 306 K C 0.356 176.934 176.600 -0.036 0.000 1.160 306 K CA -0.046 56.244 56.287 0.004 0.000 1.090 306 K CB -0.689 31.823 32.500 0.019 0.000 1.694 306 K HN 0.507 nan 8.250 nan 0.000 0.361 307 I N -1.234 119.269 120.570 -0.111 0.000 3.042 307 I HA 0.389 4.559 4.170 0.000 0.000 0.310 307 I C 0.073 176.044 176.117 -0.243 0.000 1.117 307 I CA -1.072 60.040 61.300 -0.312 0.000 1.003 307 I CB 1.965 39.443 38.000 -0.870 0.000 1.228 307 I HN 0.045 nan 8.210 nan 0.000 0.443 308 N N 2.423 120.957 118.700 -0.278 0.000 2.389 308 N HA 0.253 4.993 4.740 0.000 0.000 0.260 308 N C -0.899 174.152 175.510 -0.765 0.000 1.191 308 N CA -0.383 52.503 53.050 -0.272 0.000 0.885 308 N CB -0.120 38.358 38.487 -0.015 0.000 1.162 308 N HN 0.704 nan 8.380 nan 0.000 0.512 309 F N -2.030 117.405 119.950 -0.859 0.000 2.685 309 F HA 0.646 5.173 4.527 0.000 0.000 0.315 309 F C -0.829 174.469 175.800 -0.836 0.000 1.126 309 F CA -1.717 55.679 58.000 -1.006 0.000 0.950 309 F CB 0.769 39.148 39.000 -1.036 0.000 1.360 309 F HN -0.258 nan 8.300 nan 0.000 0.469 310 I N 2.819 123.156 120.570 -0.387 0.000 2.472 310 I HA 0.375 4.545 4.170 0.000 0.000 0.290 310 I C -0.727 175.447 176.117 0.095 0.000 1.016 310 I CA -0.307 60.850 61.300 -0.238 0.000 1.348 310 I CB 1.296 39.213 38.000 -0.139 0.000 1.417 310 I HN 0.821 nan 8.210 nan 0.000 0.521 311 N N 2.416 121.216 118.700 0.166 0.000 3.020 311 N HA 0.189 4.929 4.740 0.000 0.000 0.248 311 N C -0.337 175.321 175.510 0.248 0.000 1.480 311 N CA -0.721 52.472 53.050 0.239 0.000 0.874 311 N CB 0.614 39.283 38.487 0.303 0.000 1.433 311 N HN 0.278 nan 8.380 nan 0.000 0.530 312 D N 0.166 120.705 120.400 0.233 0.000 2.117 312 D HA -0.134 4.506 4.640 0.000 0.000 0.197 312 D C 1.341 177.739 176.300 0.163 0.000 0.987 312 D CA 1.485 55.621 54.000 0.226 0.000 0.829 312 D CB 0.074 40.980 40.800 0.177 0.000 0.961 312 D HN 0.685 nan 8.370 nan 0.000 0.460 313 K N -0.445 120.040 120.400 0.142 0.000 2.009 313 K HA -0.229 4.091 4.320 0.000 0.000 0.210 313 K C 2.282 178.935 176.600 0.089 0.000 1.049 313 K CA 1.107 57.453 56.287 0.099 0.000 0.929 313 K CB -0.398 32.157 32.500 0.091 0.000 0.714 313 K HN 0.104 nan 8.250 nan 0.000 0.440 314 Y N 1.028 121.326 120.300 -0.004 0.000 2.081 314 Y HA -0.368 4.182 4.550 0.000 0.000 0.280 314 Y C 2.217 178.097 175.900 -0.033 0.000 1.163 314 Y CA 1.930 60.014 58.100 -0.027 0.000 1.135 314 Y CB -0.692 37.748 38.460 -0.033 0.000 0.970 314 Y HN 0.214 nan 8.280 nan 0.000 0.498 315 c N 0.436 119.028 118.600 -0.014 0.000 2.413 315 c HA -0.171 4.399 4.570 0.000 0.000 0.276 315 c C 3.075 177.079 174.090 -0.143 0.000 1.248 315 c CA 1.280 57.511 56.329 -0.163 0.000 1.742 315 c CB -1.883 40.558 42.510 -0.115 0.000 2.017 315 c HN 0.754 nan 8.230 nan 0.000 0.481 316 A N 0.279 123.078 122.820 -0.035 0.000 1.930 316 A HA 0.161 4.481 4.320 0.000 0.000 0.217 316 A C 2.314 179.845 177.584 -0.087 0.000 1.175 316 A CA 1.786 53.808 52.037 -0.024 0.000 0.627 316 A CB -0.769 18.242 19.000 0.019 0.000 0.815 316 A HN 0.576 nan 8.150 nan 0.000 0.443 317 A N -0.316 122.426 122.820 -0.130 0.000 2.121 317 A HA 0.022 4.342 4.320 0.000 0.000 0.218 317 A C 1.980 179.427 177.584 -0.229 0.000 1.154 317 A CA 1.906 53.852 52.037 -0.151 0.000 0.679 317 A CB -0.878 18.044 19.000 -0.130 0.000 0.795 317 A HN 0.700 nan 8.150 nan 0.000 0.458 318 T N -4.582 109.765 114.554 -0.345 0.000 3.145 318 T HA 0.440 4.790 4.350 0.000 0.000 0.255 318 T C 1.134 175.710 174.700 -0.207 0.000 1.039 318 T CA 0.790 62.684 62.100 -0.344 0.000 0.928 318 T CB 0.064 68.589 68.868 -0.571 0.000 1.029 318 T HN 1.554 nan 8.240 nan 0.000 0.554 319 G N 1.185 109.898 108.800 -0.145 0.000 2.147 319 G HA2 -0.083 3.877 3.960 0.000 0.000 0.244 319 G HA3 -0.083 3.877 3.960 0.000 0.000 0.244 319 G C 0.317 175.177 174.900 -0.066 0.000 1.005 319 G CA -0.301 44.747 45.100 -0.086 0.000 0.713 319 G HN 1.214 nan 8.290 nan 0.000 0.515 320 A N 0.285 123.059 122.820 -0.076 0.000 2.990 320 A HA 0.555 4.875 4.320 0.000 0.000 0.282 320 A C 1.472 179.088 177.584 0.053 0.000 1.688 320 A CA 0.450 52.470 52.037 -0.028 0.000 1.391 320 A CB -0.180 18.762 19.000 -0.097 0.000 1.112 320 A HN 0.349 nan 8.150 nan 0.000 0.588 321 N N 1.013 119.731 118.700 0.031 0.000 2.171 321 N HA -0.124 4.616 4.740 0.000 0.000 0.184 321 N C 1.227 176.766 175.510 0.048 0.000 1.021 321 N CA 1.163 54.233 53.050 0.035 0.000 0.854 321 N CB 0.009 38.502 38.487 0.010 0.000 0.994 321 N HN 0.637 nan 8.380 nan 0.000 0.426 322 E N 0.497 120.726 120.200 0.050 0.000 2.106 322 E HA -0.166 4.184 4.350 0.000 0.000 0.192 322 E C 1.800 178.432 176.600 0.055 0.000 0.984 322 E CA 0.471 56.894 56.400 0.038 0.000 0.806 322 E CB -0.518 29.199 29.700 0.030 0.000 0.750 322 E HN 0.486 nan 8.360 nan 0.000 0.458 323 Y N 1.430 121.713 120.300 -0.029 0.000 2.070 323 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 323 Y C 2.298 178.189 175.900 -0.015 0.000 1.148 323 Y CA 1.928 60.013 58.100 -0.025 0.000 1.125 323 Y CB -0.141 38.299 38.460 -0.033 0.000 0.975 323 Y HN -0.076 nan 8.280 nan 0.000 0.492 324 M N 0.152 119.824 119.600 0.120 0.000 2.117 324 M HA -0.197 4.283 4.480 0.000 0.000 0.262 324 M C 2.342 178.618 176.300 -0.040 0.000 1.065 324 M CA 1.735 57.056 55.300 0.034 0.000 1.114 324 M CB -1.387 31.261 32.600 0.080 0.000 1.361 324 M HN 0.329 nan 8.290 nan 0.000 0.408 325 R N 0.602 121.089 120.500 -0.023 0.000 2.096 325 R HA -0.084 4.256 4.340 0.000 0.000 0.235 325 R C 1.570 177.830 176.300 -0.066 0.000 1.127 325 R CA 1.037 57.115 56.100 -0.035 0.000 0.968 325 R CB -0.158 30.130 30.300 -0.020 0.000 0.861 325 R HN 0.349 nan 8.270 nan 0.000 0.440 326 L N -0.182 120.983 121.223 -0.097 0.000 2.645 326 L HA 0.217 4.557 4.340 0.000 0.000 0.234 326 L C 0.955 177.730 176.870 -0.159 0.000 1.165 326 L CA 0.509 55.277 54.840 -0.120 0.000 0.944 326 L CB 0.668 42.661 42.059 -0.110 0.000 1.149 326 L HN 0.581 nan 8.230 nan 0.000 0.446 327 G N -1.289 107.411 108.800 -0.166 0.000 2.184 327 G HA2 -0.149 3.811 3.960 0.000 0.000 0.206 327 G HA3 -0.149 3.811 3.960 0.000 0.000 0.206 327 G C 0.782 175.535 174.900 -0.245 0.000 0.995 327 G CA -0.161 44.840 45.100 -0.165 0.000 0.651 327 G HN 0.677 nan 8.290 nan 0.000 0.511 328 G N -0.444 108.078 108.800 -0.463 0.000 2.594 328 G HA2 -0.191 3.769 3.960 0.000 0.000 0.297 328 G HA3 -0.191 3.769 3.960 0.000 0.000 0.297 328 G C 1.222 175.802 174.900 -0.533 0.000 1.273 328 G CA 1.688 46.340 45.100 -0.746 0.000 0.974 328 G HN 1.342 nan 8.290 nan 0.000 0.552 329 T N 0.659 115.165 114.554 -0.080 0.000 2.788 329 T HA -0.106 4.244 4.350 0.000 0.000 0.268 329 T C 2.268 176.984 174.700 0.026 0.000 1.044 329 T CA 2.108 64.274 62.100 0.111 0.000 1.139 329 T CB -0.211 68.782 68.868 0.209 0.000 0.867 329 T HN 0.670 nan 8.240 nan 0.000 0.454 330 K N 0.830 121.225 120.400 -0.008 0.000 2.026 330 K HA -0.191 4.129 4.320 0.000 0.000 0.208 330 K C 2.495 179.072 176.600 -0.039 0.000 1.048 330 K CA 1.515 57.796 56.287 -0.011 0.000 0.929 330 K CB -0.137 32.355 32.500 -0.012 0.000 0.713 330 K HN 0.182 nan 8.250 nan 0.000 0.439 331 Q N 0.727 120.476 119.800 -0.085 0.000 2.135 331 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 331 Q C 2.017 177.972 176.000 -0.076 0.000 0.981 331 Q CA 2.037 57.785 55.803 -0.093 0.000 0.856 331 Q CB -0.192 28.463 28.738 -0.139 0.000 0.902 331 Q HN 0.419 nan 8.270 nan 0.000 0.425 332 M N -0.894 118.661 119.600 -0.074 0.000 2.132 332 M HA 0.067 4.547 4.480 0.000 0.000 0.263 332 M C 1.867 178.156 176.300 -0.019 0.000 1.065 332 M CA 2.217 57.503 55.300 -0.024 0.000 1.122 332 M CB -0.635 31.992 32.600 0.045 0.000 1.365 332 M HN 0.230 nan 8.290 nan 0.000 0.411 333 G N -0.464 108.334 108.800 -0.003 0.000 2.443 333 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 333 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 333 G C 1.117 176.012 174.900 -0.009 0.000 1.131 333 G CA 1.050 46.149 45.100 -0.001 0.000 0.775 333 G HN 0.470 nan 8.290 nan 0.000 0.547 334 D N 1.004 121.396 120.400 -0.014 0.000 2.144 334 D HA -0.003 4.637 4.640 0.000 0.000 0.200 334 D C 2.799 179.091 176.300 -0.013 0.000 0.978 334 D CA 1.112 55.106 54.000 -0.011 0.000 0.833 334 D CB -0.317 40.473 40.800 -0.017 0.000 0.961 334 D HN 0.301 nan 8.370 nan 0.000 0.470 335 A N 0.516 123.319 122.820 -0.029 0.000 1.930 335 A HA -0.135 4.185 4.320 0.000 0.000 0.217 335 A C 2.233 179.788 177.584 -0.047 0.000 1.175 335 A CA 1.211 53.226 52.037 -0.037 0.000 0.627 335 A CB -0.490 18.481 19.000 -0.047 0.000 0.815 335 A HN 0.139 nan 8.150 nan 0.000 0.443 336 M N -0.257 119.307 119.600 -0.060 0.000 2.175 336 M HA -0.108 4.372 4.480 0.000 0.000 0.264 336 M C 2.335 178.624 176.300 -0.019 0.000 1.063 336 M CA 1.662 56.906 55.300 -0.093 0.000 1.119 336 M CB -0.258 32.251 32.600 -0.152 0.000 1.377 336 M HN 0.367 nan 8.290 nan 0.000 0.415 337 S N 0.156 115.873 115.700 0.028 0.000 2.383 337 S HA -0.071 4.399 4.470 0.000 0.000 0.227 337 S C 1.856 176.566 174.600 0.183 0.000 1.026 337 S CA 1.048 59.307 58.200 0.099 0.000 0.981 337 S CB -0.345 62.888 63.200 0.054 0.000 0.818 337 S HN 0.429 nan 8.310 nan 0.000 0.472 338 R N 0.896 121.456 120.500 0.099 0.000 2.152 338 R HA 0.109 4.449 4.340 0.000 0.000 0.232 338 R C 0.911 177.310 176.300 0.165 0.000 1.117 338 R CA 0.665 56.834 56.100 0.115 0.000 0.981 338 R CB -0.280 30.045 30.300 0.042 0.000 0.870 338 R HN 0.451 nan 8.270 nan 0.000 0.451 339 G N 0.357 109.153 108.800 -0.007 0.000 3.055 339 G HA2 -0.079 3.881 3.960 0.000 0.000 0.685 339 G HA3 -0.079 3.881 3.960 0.000 0.000 0.685 339 G C -0.815 173.946 174.900 -0.233 0.000 1.212 339 G CA -0.905 43.964 45.100 -0.384 0.000 0.822 339 G HN -0.014 nan 8.290 nan 0.000 0.610 340 M N 0.848 120.283 119.600 -0.275 0.000 2.631 340 M HA 0.637 5.117 4.480 0.000 0.000 0.288 340 M C 0.139 176.322 176.300 -0.195 0.000 1.260 340 M CA -1.164 54.017 55.300 -0.198 0.000 0.842 340 M CB 2.658 35.146 32.600 -0.188 0.000 1.743 340 M HN 0.413 nan 8.290 nan 0.000 0.461 341 V N 2.022 121.809 119.914 -0.212 0.000 2.509 341 V HA 0.327 4.447 4.120 0.000 0.000 0.284 341 V C -0.584 175.364 176.094 -0.243 0.000 1.047 341 V CA -0.801 61.349 62.300 -0.249 0.000 0.952 341 V CB 1.447 32.992 31.823 -0.463 0.000 0.988 341 V HN 0.608 nan 8.190 nan 0.000 0.469 342 L N 5.125 126.239 121.223 -0.181 0.000 2.313 342 L HA 0.678 5.018 4.340 0.000 0.000 0.282 342 L C 0.317 177.083 176.870 -0.174 0.000 1.092 342 L CA 0.437 55.169 54.840 -0.181 0.000 0.831 342 L CB 0.396 42.406 42.059 -0.082 0.000 1.159 342 L HN 0.801 nan 8.230 nan 0.000 0.442 343 A N 6.567 129.180 122.820 -0.346 0.000 2.350 343 A HA 0.864 5.184 4.320 0.000 0.000 0.324 343 A C -0.737 176.630 177.584 -0.361 0.000 1.118 343 A CA -0.650 51.177 52.037 -0.349 0.000 0.783 343 A CB 1.048 19.650 19.000 -0.663 0.000 1.236 343 A HN 0.745 nan 8.150 nan 0.000 0.457 344 M N 1.970 121.466 119.600 -0.173 0.000 2.327 344 M HA 0.528 5.008 4.480 0.000 0.000 0.298 344 M C -0.264 176.116 176.300 0.133 0.000 1.065 344 M CA -0.169 55.104 55.300 -0.046 0.000 0.916 344 M CB 2.596 35.131 32.600 -0.109 0.000 1.630 344 M HN 0.948 nan 8.290 nan 0.000 0.442 345 S N 1.609 117.511 115.700 0.337 0.000 2.625 345 S HA 0.925 5.395 4.470 0.000 0.000 0.271 345 S C -1.259 173.594 174.600 0.423 0.000 1.161 345 S CA -0.867 57.525 58.200 0.321 0.000 0.820 345 S CB 1.868 65.238 63.200 0.283 0.000 1.137 345 S HN 0.596 nan 8.310 nan 0.000 0.470 346 V N 0.210 120.313 119.914 0.314 0.000 2.638 346 V HA 0.934 5.054 4.120 0.000 0.000 0.306 346 V C -0.712 175.557 176.094 0.292 0.000 1.052 346 V CA -0.544 61.911 62.300 0.258 0.000 0.885 346 V CB 0.899 32.773 31.823 0.084 0.000 0.999 346 V HN 1.254 nan 8.190 nan 0.000 0.424 347 W N 3.430 124.708 121.300 -0.038 0.000 2.989 347 W HA 0.801 5.461 4.660 0.000 0.000 0.344 347 W C -2.501 174.037 176.519 0.033 0.000 1.233 347 W CA -1.129 56.150 57.345 -0.110 0.000 1.187 347 W CB 1.173 30.607 29.460 -0.044 0.000 1.443 347 W HN 0.845 nan 8.180 nan 0.000 0.573 348 W N 0.341 121.730 121.300 0.150 0.000 3.040 348 W HA 0.743 5.403 4.660 0.000 0.000 0.344 348 W C -1.500 175.097 176.519 0.131 0.000 1.201 348 W CA -2.700 54.608 57.345 -0.061 0.000 1.119 348 W CB 0.705 30.135 29.460 -0.050 0.000 1.478 348 W HN 0.525 nan 8.180 nan 0.000 0.586 349 S N 0.272 116.213 115.700 0.403 0.000 2.789 349 S HA 0.230 4.700 4.470 0.000 0.000 0.286 349 S C 0.213 174.983 174.600 0.284 0.000 1.153 349 S CA -0.303 58.129 58.200 0.386 0.000 1.084 349 S CB 1.127 64.552 63.200 0.375 0.000 1.036 349 S HN 0.516 nan 8.310 nan 0.000 0.484 350 E N 3.590 123.925 120.200 0.225 0.000 2.265 350 E HA 0.044 4.394 4.350 0.000 0.000 0.196 350 E C 1.766 178.501 176.600 0.224 0.000 0.996 350 E CA 1.707 58.210 56.400 0.172 0.000 0.832 350 E CB -0.236 29.532 29.700 0.114 0.000 0.756 350 E HN 0.824 nan 8.360 nan 0.000 0.491 351 G N -0.197 108.706 108.800 0.172 0.000 2.595 351 G HA2 -0.109 3.851 3.960 0.000 0.000 0.213 351 G HA3 -0.109 3.851 3.960 0.000 0.000 0.213 351 G C 0.843 175.721 174.900 -0.036 0.000 1.141 351 G CA 0.820 45.965 45.100 0.075 0.000 0.806 351 G HN 0.392 nan 8.290 nan 0.000 0.530 352 D N -2.279 118.130 120.400 0.015 0.000 2.497 352 D HA 0.037 4.677 4.640 0.000 0.000 0.256 352 D C 0.686 176.963 176.300 -0.038 0.000 1.273 352 D CA -0.615 53.331 54.000 -0.091 0.000 0.812 352 D CB -0.317 40.543 40.800 0.099 0.000 1.190 352 D HN 0.063 nan 8.370 nan 0.000 0.524 353 F N 0.208 120.151 119.950 -0.012 0.000 3.034 353 F HA -0.244 4.283 4.527 0.000 0.000 0.286 353 F C 0.907 176.597 175.800 -0.183 0.000 0.804 353 F CA 0.563 58.506 58.000 -0.094 0.000 1.161 353 F CB -2.446 36.493 39.000 -0.101 0.000 1.317 353 F HN 0.151 nan 8.300 nan 0.000 0.453 354 M N -1.816 117.746 119.600 -0.064 0.000 2.653 354 M HA -0.256 4.224 4.480 0.000 0.000 0.203 354 M C 1.297 177.253 176.300 -0.572 0.000 0.502 354 M CA 0.939 55.935 55.300 -0.506 0.000 0.601 354 M CB -1.332 30.919 32.600 -0.583 0.000 2.228 354 M HN 0.441 nan 8.290 nan 0.000 0.711 355 A N 0.265 122.948 122.820 -0.228 0.000 1.940 355 A HA -0.169 4.151 4.320 0.000 0.000 0.219 355 A C 1.639 179.132 177.584 -0.151 0.000 1.176 355 A CA 1.917 53.875 52.037 -0.132 0.000 0.631 355 A CB -0.965 18.028 19.000 -0.012 0.000 0.814 355 A HN 1.042 nan 8.150 nan 0.000 0.446 356 W N -1.017 120.262 121.300 -0.036 0.000 2.421 356 W HA -0.029 4.631 4.660 0.000 0.000 0.270 356 W C 1.308 177.756 176.519 -0.118 0.000 1.233 356 W CA 1.063 58.370 57.345 -0.064 0.000 1.226 356 W CB -0.724 28.700 29.460 -0.060 0.000 1.121 356 W HN 0.318 nan 8.180 nan 0.000 0.579 357 L N 2.396 123.102 121.223 -0.861 0.000 2.253 357 L HA 0.060 4.400 4.340 0.000 0.000 0.205 357 L C 0.972 177.644 176.870 -0.330 0.000 1.078 357 L CA 2.283 56.673 54.840 -0.751 0.000 0.805 357 L CB -0.487 40.790 42.059 -1.303 0.000 0.963 357 L HN -0.029 nan 8.230 nan 0.000 0.459 358 D N -2.303 117.919 120.400 -0.298 0.000 2.636 358 D HA 0.162 4.802 4.640 0.000 0.000 0.270 358 D C -0.001 176.246 176.300 -0.088 0.000 1.430 358 D CA -0.203 53.706 54.000 -0.151 0.000 0.796 358 D CB -0.005 40.697 40.800 -0.163 0.000 1.117 358 D HN 0.313 nan 8.370 nan 0.000 0.480 359 Q N -0.179 119.581 119.800 -0.067 0.000 2.433 359 Q HA 0.559 4.899 4.340 0.000 0.000 0.279 359 Q C 0.735 176.732 176.000 -0.005 0.000 1.105 359 Q CA -0.762 55.024 55.803 -0.028 0.000 0.815 359 Q CB 2.443 31.169 28.738 -0.021 0.000 1.403 359 Q HN 0.147 nan 8.270 nan 0.000 0.435 360 G N 0.155 108.957 108.800 0.003 0.000 2.629 360 G HA2 -0.374 3.586 3.960 0.000 0.000 0.313 360 G HA3 -0.374 3.586 3.960 0.000 0.000 0.313 360 G C 0.826 175.734 174.900 0.013 0.000 1.217 360 G CA 0.812 45.918 45.100 0.010 0.000 0.994 360 G HN 0.963 nan 8.290 nan 0.000 0.549 361 V N -1.415 118.508 119.914 0.016 0.000 3.141 361 V HA 0.458 4.578 4.120 0.000 0.000 0.265 361 V C 2.738 178.847 176.094 0.024 0.000 1.126 361 V CA 2.300 64.609 62.300 0.016 0.000 1.141 361 V CB -0.729 31.100 31.823 0.009 0.000 0.743 361 V HN 1.936 nan 8.190 nan 0.000 0.492 362 A N -0.170 122.667 122.820 0.027 0.000 2.178 362 A HA 0.669 4.989 4.320 0.000 0.000 0.211 362 A C 1.237 178.835 177.584 0.024 0.000 1.157 362 A CA 0.940 52.998 52.037 0.036 0.000 0.780 362 A CB -0.278 18.749 19.000 0.044 0.000 0.828 362 A HN 1.158 nan 8.150 nan 0.000 0.476 363 G N -1.485 107.324 108.800 0.015 0.000 2.321 363 G HA2 0.388 4.348 3.960 0.000 0.000 0.296 363 G HA3 0.388 4.348 3.960 0.000 0.000 0.296 363 G C -2.984 171.922 174.900 0.010 0.000 1.287 363 G CA 0.183 45.293 45.100 0.017 0.000 0.846 363 G HN -0.170 nan 8.290 nan 0.000 0.508 364 P HA 0.271 nan 4.420 nan 0.000 0.262 364 P C 0.322 177.617 177.300 -0.007 0.000 1.304 364 P CA -0.061 63.044 63.100 0.010 0.000 0.859 364 P CB -0.006 31.709 31.700 0.025 0.000 1.310 365 c N 1.814 120.401 118.600 -0.022 0.000 2.536 365 c HA 0.282 4.852 4.570 0.000 0.000 0.396 365 c C 1.194 175.276 174.090 -0.013 0.000 1.279 365 c CA -0.206 56.106 56.329 -0.028 0.000 2.148 365 c CB 0.115 42.595 42.510 -0.050 0.000 2.584 365 c HN 0.354 nan 8.230 nan 0.000 0.579 366 D N 1.717 122.111 120.400 -0.011 0.000 2.398 366 D HA 0.371 5.011 4.640 0.000 0.000 0.264 366 D C 0.794 177.110 176.300 0.027 0.000 1.263 366 D CA -0.242 53.761 54.000 0.004 0.000 1.037 366 D CB 0.423 41.224 40.800 0.002 0.000 1.101 366 D HN 0.503 nan 8.370 nan 0.000 0.551 367 A N -1.523 121.325 122.820 0.047 0.000 2.238 367 A HA 0.155 4.475 4.320 0.000 0.000 0.208 367 A C 1.491 179.196 177.584 0.202 0.000 1.177 367 A CA 1.300 53.397 52.037 0.100 0.000 0.804 367 A CB -0.802 18.236 19.000 0.063 0.000 0.823 367 A HN 0.681 nan 8.150 nan 0.000 0.482 368 T N -3.680 110.936 114.554 0.103 0.000 2.992 368 T HA 0.043 4.393 4.350 0.000 0.000 0.255 368 T C 1.320 175.928 174.700 -0.154 0.000 0.938 368 T CA 0.582 62.712 62.100 0.051 0.000 0.895 368 T CB -0.418 68.466 68.868 0.027 0.000 1.221 368 T HN 0.564 nan 8.240 nan 0.000 0.512 369 E N 1.862 121.995 120.200 -0.112 0.000 2.209 369 E HA -0.007 4.343 4.350 0.000 0.000 0.196 369 E C 2.115 178.567 176.600 -0.246 0.000 0.993 369 E CA 1.210 57.516 56.400 -0.156 0.000 0.819 369 E CB -0.793 28.849 29.700 -0.097 0.000 0.745 369 E HN 0.561 nan 8.360 nan 0.000 0.477 370 G N 1.389 110.020 108.800 -0.281 0.000 2.920 370 G HA2 -0.151 3.809 3.960 0.000 0.000 0.208 370 G HA3 -0.151 3.809 3.960 0.000 0.000 0.208 370 G C 0.255 174.745 174.900 -0.685 0.000 1.159 370 G CA -0.090 44.813 45.100 -0.329 0.000 0.784 370 G HN 0.182 nan 8.290 nan 0.000 0.535 371 D N 0.758 120.493 120.400 -1.108 0.000 2.424 371 D HA 0.080 4.720 4.640 0.000 0.000 0.244 371 D C -1.176 174.635 176.300 -0.815 0.000 1.134 371 D CA -1.738 51.393 54.000 -1.448 0.000 0.881 371 D CB 1.918 42.024 40.800 -1.157 0.000 1.191 371 D HN -0.036 nan 8.370 nan 0.000 0.445 372 P HA -0.167 nan 4.420 nan 0.000 0.217 372 P C 1.086 177.929 177.300 -0.762 0.000 1.151 372 P CA 1.561 63.952 63.100 -1.181 0.000 0.849 372 P CB 0.264 30.855 31.700 -1.848 0.000 0.787 373 K N -1.025 119.066 120.400 -0.514 0.000 2.057 373 K HA -0.117 4.203 4.320 0.000 0.000 0.207 373 K C 1.796 178.248 176.600 -0.246 0.000 1.049 373 K CA 1.364 57.469 56.287 -0.304 0.000 0.931 373 K CB -0.300 32.058 32.500 -0.236 0.000 0.714 373 K HN 0.122 nan 8.250 nan 0.000 0.440 374 N N 0.586 119.110 118.700 -0.292 0.000 2.333 374 N HA -0.007 4.733 4.740 0.000 0.000 0.178 374 N C 1.816 177.215 175.510 -0.185 0.000 1.018 374 N CA 0.748 53.669 53.050 -0.214 0.000 0.882 374 N CB -0.016 38.333 38.487 -0.229 0.000 0.984 374 N HN 0.140 nan 8.380 nan 0.000 0.434 375 I N 1.340 121.764 120.570 -0.242 0.000 2.151 375 I HA -0.258 3.912 4.170 0.000 0.000 0.243 375 I C 2.214 178.300 176.117 -0.051 0.000 1.080 375 I CA 1.246 62.463 61.300 -0.139 0.000 1.339 375 I CB -0.542 37.392 38.000 -0.110 0.000 1.039 375 I HN -0.006 nan 8.210 nan 0.000 0.409 376 V N -1.458 118.423 119.914 -0.054 0.000 2.867 376 V HA -0.189 3.931 4.120 0.000 0.000 0.260 376 V C 2.153 178.240 176.094 -0.012 0.000 1.099 376 V CA 1.381 63.691 62.300 0.017 0.000 1.122 376 V CB -0.929 30.922 31.823 0.047 0.000 0.708 376 V HN 0.390 nan 8.190 nan 0.000 0.490 377 K N 0.624 120.996 120.400 -0.046 0.000 2.031 377 K HA 0.029 4.349 4.320 0.000 0.000 0.205 377 K C 2.226 178.808 176.600 -0.031 0.000 1.049 377 K CA 1.422 57.684 56.287 -0.040 0.000 0.939 377 K CB -0.423 32.044 32.500 -0.056 0.000 0.717 377 K HN 0.465 nan 8.250 nan 0.000 0.438 378 V N 0.901 120.792 119.914 -0.040 0.000 2.295 378 V HA -0.189 3.931 4.120 0.000 0.000 0.246 378 V C 0.889 176.975 176.094 -0.013 0.000 1.049 378 V CA 1.359 63.641 62.300 -0.030 0.000 1.024 378 V CB -0.308 31.492 31.823 -0.039 0.000 0.648 378 V HN 0.380 nan 8.190 nan 0.000 0.447 379 Q N -0.483 119.317 119.800 0.000 0.000 2.295 379 Q HA 0.315 4.655 4.340 0.000 0.000 0.259 379 Q C -2.335 173.685 176.000 0.034 0.000 0.966 379 Q CA -1.781 54.031 55.803 0.014 0.000 0.763 379 Q CB 2.221 30.968 28.738 0.015 0.000 1.283 379 Q HN 0.084 nan 8.270 nan 0.000 0.445 380 P HA -0.098 nan 4.420 nan 0.000 0.216 380 P C -0.392 176.937 177.300 0.048 0.000 1.150 380 P CA 1.105 64.228 63.100 0.037 0.000 0.837 380 P CB 0.353 32.066 31.700 0.022 0.000 0.786 381 N N -0.469 118.251 118.700 0.033 0.000 2.841 381 N HA 0.232 4.972 4.740 0.000 0.000 0.257 381 N C -2.758 172.761 175.510 0.014 0.000 1.396 381 N CA -1.370 51.693 53.050 0.022 0.000 0.823 381 N CB 1.063 39.555 38.487 0.009 0.000 1.162 381 N HN 0.071 nan 8.380 nan 0.000 0.503 382 P HA -0.017 nan 4.420 nan 0.000 0.265 382 P C -0.281 177.010 177.300 -0.015 0.000 1.193 382 P CA 0.589 63.700 63.100 0.018 0.000 0.765 382 P CB 0.614 32.346 31.700 0.054 0.000 0.823 383 E N 0.938 121.128 120.200 -0.016 0.000 2.429 383 E HA 0.693 5.043 4.350 0.000 0.000 0.280 383 E C -1.989 174.581 176.600 -0.050 0.000 1.068 383 E CA -1.176 55.204 56.400 -0.033 0.000 0.837 383 E CB 1.682 31.364 29.700 -0.031 0.000 1.357 383 E HN 0.189 nan 8.360 nan 0.000 0.455 384 V N 0.570 120.427 119.914 -0.095 0.000 2.932 384 V HA 0.590 4.710 4.120 0.000 0.000 0.307 384 V C -1.665 174.260 176.094 -0.281 0.000 1.147 384 V CA -0.099 62.077 62.300 -0.207 0.000 0.951 384 V CB 2.469 34.119 31.823 -0.288 0.000 1.031 384 V HN 0.870 nan 8.190 nan 0.000 0.426 385 T N 7.210 121.578 114.554 -0.310 0.000 2.786 385 T HA 0.652 5.002 4.350 0.000 0.000 0.283 385 T C -1.051 173.479 174.700 -0.282 0.000 0.992 385 T CA 0.053 62.022 62.100 -0.219 0.000 0.954 385 T CB 0.682 69.493 68.868 -0.094 0.000 0.934 385 T HN 0.409 nan 8.240 nan 0.000 0.440 386 F N 2.634 122.605 119.950 0.034 0.000 2.436 386 F HA 0.676 5.203 4.527 0.000 0.000 0.340 386 F C 0.959 176.784 175.800 0.041 0.000 1.113 386 F CA -0.584 57.441 58.000 0.042 0.000 1.022 386 F CB 1.659 40.647 39.000 -0.021 0.000 1.128 386 F HN 0.610 nan 8.300 nan 0.000 0.466 387 S N 1.104 116.952 115.700 0.245 0.000 2.705 387 S HA 0.475 4.945 4.470 0.000 0.000 0.280 387 S C -0.475 174.210 174.600 0.143 0.000 1.174 387 S CA -1.084 57.205 58.200 0.148 0.000 0.823 387 S CB 1.374 64.623 63.200 0.081 0.000 1.162 387 S HN 0.619 nan 8.310 nan 0.000 0.487 388 N N 0.109 118.885 118.700 0.126 0.000 2.705 388 N HA -0.146 4.594 4.740 0.000 0.000 0.255 388 N C -0.896 174.679 175.510 0.108 0.000 1.008 388 N CA 0.517 53.648 53.050 0.135 0.000 0.742 388 N CB -1.599 36.903 38.487 0.025 0.000 0.906 388 N HN 0.686 nan 8.380 nan 0.000 0.541 389 I N 0.965 121.596 120.570 0.102 0.000 2.471 389 I HA 0.076 4.246 4.170 0.000 0.000 0.286 389 I C 0.943 177.033 176.117 -0.046 0.000 1.079 389 I CA 0.164 61.426 61.300 -0.063 0.000 1.398 389 I CB 0.524 38.473 38.000 -0.084 0.000 1.403 389 I HN 0.092 nan 8.210 nan 0.000 0.530 390 R N 6.411 126.783 120.500 -0.213 0.000 2.502 390 R HA 0.651 4.991 4.340 0.000 0.000 0.300 390 R C -1.298 174.867 176.300 -0.224 0.000 0.984 390 R CA -0.512 55.524 56.100 -0.106 0.000 0.882 390 R CB 1.803 32.050 30.300 -0.089 0.000 1.180 390 R HN 0.499 nan 8.270 nan 0.000 0.444 391 I N 1.882 122.396 120.570 -0.094 0.000 2.530 391 I HA 0.813 4.983 4.170 0.000 0.000 0.297 391 I C 0.556 176.706 176.117 0.055 0.000 1.011 391 I CA -0.368 60.930 61.300 -0.003 0.000 1.107 391 I CB 2.342 40.392 38.000 0.084 0.000 1.285 391 I HN 0.769 nan 8.210 nan 0.000 0.436 392 G N 3.650 112.503 108.800 0.088 0.000 2.323 392 G HA2 0.187 4.147 3.960 0.000 0.000 0.291 392 G HA3 0.187 4.147 3.960 0.000 0.000 0.291 392 G C -1.635 173.307 174.900 0.070 0.000 1.278 392 G CA -0.919 44.223 45.100 0.070 0.000 0.860 392 G HN 0.618 nan 8.290 nan 0.000 0.504 393 E N -0.003 120.226 120.200 0.048 0.000 2.415 393 E HA 0.253 4.603 4.350 0.000 0.000 0.262 393 E C 0.008 176.627 176.600 0.030 0.000 1.038 393 E CA -0.219 56.205 56.400 0.040 0.000 0.921 393 E CB 1.291 31.005 29.700 0.024 0.000 0.950 393 E HN 0.424 nan 8.360 nan 0.000 0.438 394 I N 2.024 122.609 120.570 0.024 0.000 2.741 394 I HA 0.003 4.173 4.170 0.000 0.000 0.288 394 I C 1.385 177.499 176.117 -0.006 0.000 1.192 394 I CA 1.586 62.887 61.300 0.002 0.000 1.426 394 I CB -0.100 37.887 38.000 -0.022 0.000 1.367 394 I HN 0.980 nan 8.210 nan 0.000 0.563 395 G N 4.122 112.922 108.800 0.000 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 0.677 175.578 174.900 0.002 0.000 0.986 395 G CA 0.380 45.480 45.100 0.001 0.000 0.643 395 G HN 0.739 nan 8.290 nan 0.000 0.522 396 S N -0.946 114.756 115.700 0.003 0.000 2.578 396 S HA 0.244 4.714 4.470 0.000 0.000 0.228 396 S C 1.879 176.471 174.600 -0.013 0.000 1.022 396 S CA 1.379 59.577 58.200 -0.003 0.000 0.967 396 S CB 0.292 63.494 63.200 0.003 0.000 0.914 396 S HN 1.208 nan 8.310 nan 0.000 0.515 397 T N 0.048 114.593 114.554 -0.016 0.000 3.051 397 T HA 0.265 4.615 4.350 0.000 0.000 0.255 397 T C 0.986 175.650 174.700 -0.061 0.000 1.085 397 T CA 0.617 62.692 62.100 -0.042 0.000 1.109 397 T CB -0.213 68.626 68.868 -0.049 0.000 0.921 397 T HN 0.542 nan 8.240 nan 0.000 0.488 398 S N 0.000 115.679 115.700 -0.034 0.000 2.498 398 S HA 0.000 4.470 4.470 0.000 0.000 0.327 398 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 398 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517