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 1alj_1_A DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQENT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.446 176.300 0.243 0.000 1.140 4 M CA 0.000 55.331 55.300 0.052 0.000 0.988 4 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 5 P HA 0.496 nan 4.420 nan 0.000 0.281 5 P C -0.862 176.573 177.300 0.225 0.000 1.249 5 P CA -0.520 62.687 63.100 0.178 0.000 0.810 5 P CB 1.258 33.013 31.700 0.090 0.000 1.008 6 V N 0.214 120.166 119.914 0.063 0.000 2.732 6 V HA 0.373 4.493 4.120 -0.001 0.000 0.310 6 V C -0.047 176.072 176.094 0.042 0.000 1.053 6 V CA -1.216 61.064 62.300 -0.033 0.000 0.957 6 V CB 1.338 33.029 31.823 -0.220 0.000 1.018 6 V HN 0.197 nan 8.190 nan 0.000 0.452 7 L N 3.321 124.600 121.223 0.092 0.000 2.565 7 L HA 0.280 4.620 4.340 -0.001 0.000 0.275 7 L C 1.485 178.437 176.870 0.137 0.000 1.137 7 L CA 0.721 55.625 54.840 0.106 0.000 0.915 7 L CB -0.645 41.523 42.059 0.182 0.000 1.232 7 L HN 0.904 nan 8.230 nan 0.000 0.473 8 E N 2.247 122.463 120.200 0.026 0.000 2.106 8 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 8 E C 0.592 177.181 176.600 -0.018 0.000 0.984 8 E CA 0.848 57.272 56.400 0.039 0.000 0.806 8 E CB 0.255 29.951 29.700 -0.007 0.000 0.750 8 E HN 0.511 nan 8.360 nan 0.000 0.458 9 N N -0.633 117.873 118.700 -0.323 0.000 2.648 9 N HA 0.121 4.861 4.740 -0.001 0.000 0.272 9 N C -1.265 173.712 175.510 -0.888 0.000 1.118 9 N CA -0.147 52.474 53.050 -0.714 0.000 0.973 9 N CB 1.099 39.409 38.487 -0.296 0.000 1.565 9 N HN -0.104 nan 8.380 nan 0.000 0.542 10 R N 1.438 120.942 120.500 -1.661 0.000 2.748 10 R HA 0.390 4.730 4.340 -0.001 0.000 0.395 10 R C -0.042 176.000 176.300 -0.429 0.000 1.128 10 R CA -0.309 55.313 56.100 -0.797 0.000 1.042 10 R CB 0.758 30.775 30.300 -0.472 0.000 1.392 10 R HN 0.500 nan 8.270 nan 0.000 0.582 11 A N 0.603 123.207 122.820 -0.360 0.000 2.287 11 A HA 0.645 4.965 4.320 -0.001 0.000 0.273 11 A C 0.240 177.772 177.584 -0.086 0.000 1.091 11 A CA -0.429 51.553 52.037 -0.092 0.000 0.817 11 A CB 0.476 19.456 19.000 -0.033 0.000 1.069 11 A HN 0.385 nan 8.150 nan 0.000 0.492 12 A N 0.837 123.631 122.820 -0.043 0.000 2.561 12 A HA 0.197 4.516 4.320 -0.001 0.000 0.251 12 A C 1.064 178.620 177.584 -0.047 0.000 1.062 12 A CA -0.054 51.959 52.037 -0.040 0.000 0.761 12 A CB -0.020 18.964 19.000 -0.026 0.000 0.986 12 A HN 0.791 nan 8.150 nan 0.000 0.510 13 Q N 1.670 121.439 119.800 -0.052 0.000 2.234 13 Q HA -0.061 4.279 4.340 -0.001 0.000 0.206 13 Q C 1.154 177.132 176.000 -0.037 0.000 0.980 13 Q CA 1.745 57.518 55.803 -0.050 0.000 0.869 13 Q CB -0.148 28.561 28.738 -0.049 0.000 0.912 13 Q HN 0.995 nan 8.270 nan 0.000 0.436 14 G N -0.643 108.138 108.800 -0.031 0.000 2.894 14 G HA2 0.067 4.027 3.960 -0.001 0.000 0.164 14 G HA3 0.067 4.027 3.960 -0.001 0.000 0.164 14 G C -1.533 173.354 174.900 -0.022 0.000 1.180 14 G CA -0.377 44.708 45.100 -0.025 0.000 0.997 14 G HN 0.073 nan 8.290 nan 0.000 0.572 15 D N 0.876 121.264 120.400 -0.019 0.000 2.344 15 D HA 0.219 4.859 4.640 -0.001 0.000 0.253 15 D C 1.698 177.988 176.300 -0.017 0.000 1.255 15 D CA -0.267 53.722 54.000 -0.018 0.000 0.894 15 D CB 0.314 41.104 40.800 -0.016 0.000 1.067 15 D HN 0.265 nan 8.370 nan 0.000 0.492 16 I N 2.454 123.013 120.570 -0.018 0.000 2.300 16 I HA -0.356 3.814 4.170 -0.001 0.000 0.252 16 I C 2.277 178.386 176.117 -0.014 0.000 1.119 16 I CA 1.735 63.025 61.300 -0.016 0.000 1.384 16 I CB -0.269 37.721 38.000 -0.017 0.000 1.062 16 I HN 0.544 nan 8.210 nan 0.000 0.426 17 T N -1.494 113.052 114.554 -0.014 0.000 3.055 17 T HA 0.204 4.554 4.350 -0.001 0.000 0.265 17 T C 0.801 175.494 174.700 -0.011 0.000 1.111 17 T CA 0.359 62.451 62.100 -0.012 0.000 1.118 17 T CB -0.193 68.668 68.868 -0.012 0.000 0.909 17 T HN 0.250 nan 8.240 nan 0.000 0.501 18 A N 2.161 124.974 122.820 -0.012 0.000 2.279 18 A HA 0.681 5.000 4.320 -0.001 0.000 0.303 18 A C -2.610 174.967 177.584 -0.011 0.000 1.108 18 A CA -2.099 49.931 52.037 -0.012 0.000 0.830 18 A CB 0.175 19.168 19.000 -0.012 0.000 1.106 18 A HN 0.226 nan 8.150 nan 0.000 0.493 19 P HA 0.265 nan 4.420 nan 0.000 0.263 19 P C 0.982 178.275 177.300 -0.012 0.000 1.195 19 P CA 1.885 64.979 63.100 -0.010 0.000 0.762 19 P CB 0.624 32.319 31.700 -0.009 0.000 0.799 20 G N 3.058 111.851 108.800 -0.012 0.000 2.189 20 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.267 20 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.267 20 G C 1.292 176.182 174.900 -0.018 0.000 0.975 20 G CA 0.453 45.544 45.100 -0.015 0.000 0.644 20 G HN 0.720 nan 8.290 nan 0.000 0.537 21 G N 0.336 109.126 108.800 -0.017 0.000 2.422 21 G HA2 0.274 4.233 3.960 -0.001 0.000 0.218 21 G HA3 0.274 4.233 3.960 -0.001 0.000 0.218 21 G C 1.740 176.627 174.900 -0.021 0.000 1.140 21 G CA 1.930 47.018 45.100 -0.019 0.000 0.775 21 G HN 1.565 nan 8.290 nan 0.000 0.545 22 A N 0.048 122.857 122.820 -0.018 0.000 2.238 22 A HA 0.333 4.652 4.320 -0.001 0.000 0.208 22 A C 1.399 178.970 177.584 -0.021 0.000 1.177 22 A CA -0.301 51.725 52.037 -0.018 0.000 0.804 22 A CB -0.077 18.915 19.000 -0.013 0.000 0.823 22 A HN 0.333 nan 8.150 nan 0.000 0.482 23 R N -0.274 120.212 120.500 -0.024 0.000 2.623 23 R HA 0.209 4.549 4.340 -0.001 0.000 0.271 23 R C 0.672 176.948 176.300 -0.040 0.000 1.043 23 R CA 0.165 56.248 56.100 -0.027 0.000 1.083 23 R CB 0.346 30.629 30.300 -0.027 0.000 0.974 23 R HN 0.358 nan 8.270 nan 0.000 0.436 24 R N 1.593 122.067 120.500 -0.043 0.000 2.307 24 R HA 0.209 4.549 4.340 -0.001 0.000 0.200 24 R C 0.092 176.342 176.300 -0.083 0.000 0.893 24 R CA 0.143 56.201 56.100 -0.070 0.000 1.042 24 R CB 0.380 30.647 30.300 -0.055 0.000 1.059 24 R HN 0.367 nan 8.270 nan 0.000 0.530 25 L N 0.307 121.496 121.223 -0.056 0.000 2.344 25 L HA 0.319 4.659 4.340 -0.001 0.000 0.272 25 L C 1.069 177.911 176.870 -0.047 0.000 1.035 25 L CA -0.334 54.475 54.840 -0.051 0.000 0.807 25 L CB 1.906 43.946 42.059 -0.032 0.000 1.237 25 L HN 0.048 nan 8.230 nan 0.000 0.442 26 T N -2.860 111.666 114.554 -0.046 0.000 3.043 26 T HA 0.497 4.846 4.350 -0.001 0.000 0.272 26 T C 0.363 175.046 174.700 -0.029 0.000 0.990 26 T CA 0.134 62.211 62.100 -0.039 0.000 0.897 26 T CB 0.648 69.489 68.868 -0.045 0.000 1.111 26 T HN 0.820 nan 8.240 nan 0.000 0.529 27 G N 0.498 109.283 108.800 -0.026 0.000 2.342 27 G HA2 0.406 4.365 3.960 -0.001 0.000 0.297 27 G HA3 0.406 4.365 3.960 -0.001 0.000 0.297 27 G C -2.180 172.711 174.900 -0.016 0.000 1.313 27 G CA -0.798 44.291 45.100 -0.019 0.000 0.830 27 G HN 0.209 nan 8.290 nan 0.000 0.506 28 D N -0.448 119.945 120.400 -0.011 0.000 2.389 28 D HA 0.367 5.007 4.640 -0.001 0.000 0.247 28 D C 1.183 177.479 176.300 -0.007 0.000 1.128 28 D CA -0.052 53.943 54.000 -0.008 0.000 0.884 28 D CB 0.946 41.743 40.800 -0.006 0.000 1.194 28 D HN 0.187 nan 8.370 nan 0.000 0.441 29 Q N 2.077 121.874 119.800 -0.004 0.000 2.392 29 Q HA -0.001 4.339 4.340 -0.001 0.000 0.203 29 Q C 1.659 177.660 176.000 0.002 0.000 0.917 29 Q CA 0.295 56.097 55.803 -0.001 0.000 0.939 29 Q CB 0.165 28.904 28.738 0.002 0.000 1.063 29 Q HN 0.587 nan 8.270 nan 0.000 0.516 30 T N 1.529 116.083 114.554 0.000 0.000 2.653 30 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 30 T C 1.886 176.586 174.700 -0.001 0.000 1.035 30 T CA 1.840 63.940 62.100 0.000 0.000 1.154 30 T CB -0.153 68.714 68.868 -0.001 0.000 0.862 30 T HN 0.439 nan 8.240 nan 0.000 0.441 31 A N 1.478 124.297 122.820 -0.001 0.000 1.877 31 A HA 0.162 4.481 4.320 -0.001 0.000 0.216 31 A C 2.691 180.275 177.584 0.001 0.000 1.186 31 A CA 1.925 53.961 52.037 -0.002 0.000 0.620 31 A CB -1.214 17.784 19.000 -0.003 0.000 0.822 31 A HN 0.531 nan 8.150 nan 0.000 0.443 32 A N -1.041 121.781 122.820 0.004 0.000 1.972 32 A HA 0.001 4.321 4.320 -0.001 0.000 0.219 32 A C 2.095 179.687 177.584 0.015 0.000 1.169 32 A CA 1.662 53.706 52.037 0.012 0.000 0.635 32 A CB -0.502 18.507 19.000 0.014 0.000 0.810 32 A HN 0.438 nan 8.150 nan 0.000 0.446 33 L N -0.461 120.768 121.223 0.010 0.000 2.056 33 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 33 L C 2.580 179.448 176.870 -0.003 0.000 1.078 33 L CA 1.582 56.428 54.840 0.008 0.000 0.749 33 L CB -0.459 41.605 42.059 0.008 0.000 0.901 33 L HN 0.311 nan 8.230 nan 0.000 0.433 34 R N -0.505 119.992 120.500 -0.006 0.000 2.105 34 R HA -0.169 4.171 4.340 -0.001 0.000 0.239 34 R C 1.386 177.674 176.300 -0.020 0.000 1.135 34 R CA 1.491 57.583 56.100 -0.014 0.000 0.967 34 R CB -0.397 29.896 30.300 -0.011 0.000 0.861 34 R HN 0.384 nan 8.270 nan 0.000 0.442 35 D N -0.600 119.792 120.400 -0.013 0.000 2.371 35 D HA -0.017 4.623 4.640 -0.001 0.000 0.221 35 D C 1.057 177.340 176.300 -0.029 0.000 0.986 35 D CA 0.794 54.784 54.000 -0.017 0.000 0.899 35 D CB 0.242 41.041 40.800 -0.002 0.000 0.902 35 D HN 0.014 nan 8.370 nan 0.000 0.530 36 S N -0.519 115.164 115.700 -0.029 0.000 2.535 36 S HA 0.188 4.658 4.470 -0.001 0.000 0.214 36 S C 0.819 175.366 174.600 -0.089 0.000 0.980 36 S CA -0.230 57.939 58.200 -0.051 0.000 0.907 36 S CB 0.675 63.872 63.200 -0.005 0.000 0.790 36 S HN 0.179 nan 8.310 nan 0.000 0.510 37 L N 2.111 123.289 121.223 -0.074 0.000 2.260 37 L HA 0.518 4.858 4.340 -0.001 0.000 0.289 37 L C 0.013 176.815 176.870 -0.113 0.000 1.057 37 L CA -0.235 54.553 54.840 -0.087 0.000 0.811 37 L CB 1.221 43.244 42.059 -0.060 0.000 1.184 37 L HN 0.022 nan 8.230 nan 0.000 0.429 38 S N 1.651 117.255 115.700 -0.160 0.000 2.603 38 S HA 0.213 4.682 4.470 -0.001 0.000 0.274 38 S C -0.057 174.355 174.600 -0.313 0.000 1.168 38 S CA -0.794 57.293 58.200 -0.187 0.000 0.963 38 S CB 1.274 64.371 63.200 -0.173 0.000 1.078 38 S HN 0.771 nan 8.310 nan 0.000 0.477 39 D N 3.361 123.580 120.400 -0.301 0.000 2.363 39 D HA 0.057 4.697 4.640 -0.001 0.000 0.214 39 D C 0.495 176.598 176.300 -0.329 0.000 1.093 39 D CA -0.373 53.338 54.000 -0.481 0.000 0.837 39 D CB 0.101 40.768 40.800 -0.222 0.000 0.948 39 D HN 0.671 nan 8.370 nan 0.000 0.507 40 K N 1.217 121.505 120.400 -0.187 0.000 2.336 40 K HA 0.189 4.509 4.320 -0.001 0.000 0.262 40 K C -2.597 174.048 176.600 0.076 0.000 0.992 40 K CA -1.045 55.216 56.287 -0.043 0.000 0.927 40 K CB -0.020 32.450 32.500 -0.050 0.000 0.956 40 K HN -0.229 nan 8.250 nan 0.000 0.495 41 P HA 0.033 nan 4.420 nan 0.000 0.271 41 P C -1.293 176.058 177.300 0.085 0.000 1.218 41 P CA -0.212 62.970 63.100 0.136 0.000 0.780 41 P CB 1.072 32.807 31.700 0.058 0.000 0.901 42 A N 2.701 125.566 122.820 0.076 0.000 2.274 42 A HA 0.259 4.579 4.320 -0.001 0.000 0.309 42 A C 1.262 178.835 177.584 -0.017 0.000 1.226 42 A CA -0.424 51.627 52.037 0.024 0.000 0.853 42 A CB 0.244 19.260 19.000 0.026 0.000 1.146 42 A HN 0.597 nan 8.150 nan 0.000 0.518 43 K N 2.144 122.524 120.400 -0.033 0.000 2.076 43 K HA -0.011 4.309 4.320 -0.001 0.000 0.204 43 K C 0.035 176.573 176.600 -0.103 0.000 1.051 43 K CA 1.009 57.274 56.287 -0.038 0.000 0.949 43 K CB -0.011 32.479 32.500 -0.017 0.000 0.726 43 K HN 0.803 nan 8.250 nan 0.000 0.443 44 N N 0.075 118.660 118.700 -0.191 0.000 2.312 44 N HA 0.364 5.104 4.740 -0.001 0.000 0.296 44 N C -1.132 174.199 175.510 -0.298 0.000 1.193 44 N CA -0.533 52.244 53.050 -0.455 0.000 0.773 44 N CB 2.137 40.059 38.487 -0.942 0.000 1.435 44 N HN -0.009 nan 8.380 nan 0.000 0.484 45 I N 1.448 121.831 120.570 -0.312 0.000 2.534 45 I HA 0.415 4.585 4.170 -0.001 0.000 0.288 45 I C -0.819 175.158 176.117 -0.234 0.000 1.077 45 I CA -0.515 60.699 61.300 -0.143 0.000 1.051 45 I CB 2.134 40.164 38.000 0.050 0.000 1.234 45 I HN 0.283 nan 8.210 nan 0.000 0.425 46 I N 6.974 127.452 120.570 -0.153 0.000 2.411 46 I HA 0.294 4.464 4.170 -0.001 0.000 0.284 46 I C -0.969 175.051 176.117 -0.162 0.000 1.012 46 I CA -0.658 60.551 61.300 -0.151 0.000 1.119 46 I CB 1.884 39.870 38.000 -0.023 0.000 1.261 46 I HN 0.289 nan 8.210 nan 0.000 0.448 47 L N 8.294 129.366 121.223 -0.253 0.000 2.276 47 L HA 0.473 4.812 4.340 -0.001 0.000 0.286 47 L C -1.024 175.728 176.870 -0.197 0.000 1.024 47 L CA -0.276 54.440 54.840 -0.207 0.000 0.826 47 L CB 0.767 42.709 42.059 -0.195 0.000 1.211 47 L HN 0.365 nan 8.230 nan 0.000 0.422 48 L N 6.722 127.838 121.223 -0.179 0.000 2.265 48 L HA 0.437 4.776 4.340 -0.001 0.000 0.289 48 L C -0.290 176.460 176.870 -0.201 0.000 1.033 48 L CA -0.285 54.456 54.840 -0.166 0.000 0.814 48 L CB 1.303 43.275 42.059 -0.145 0.000 1.203 48 L HN 0.485 nan 8.230 nan 0.000 0.423 49 I N 2.920 123.378 120.570 -0.186 0.000 2.339 49 I HA 0.356 4.526 4.170 -0.001 0.000 0.290 49 I C 0.796 176.834 176.117 -0.132 0.000 0.994 49 I CA -0.241 60.937 61.300 -0.204 0.000 1.191 49 I CB 1.651 39.530 38.000 -0.200 0.000 1.343 49 I HN 0.553 nan 8.210 nan 0.000 0.458 50 G N 4.322 113.039 108.800 -0.139 0.000 2.319 50 G HA2 0.243 4.202 3.960 -0.001 0.000 0.308 50 G HA3 0.243 4.202 3.960 -0.001 0.000 0.308 50 G C -0.437 174.410 174.900 -0.090 0.000 1.117 50 G CA -0.357 44.674 45.100 -0.115 0.000 0.903 50 G HN 0.563 nan 8.290 nan 0.000 0.436 51 D N 1.542 121.909 120.400 -0.055 0.000 2.349 51 D HA 0.393 5.032 4.640 -0.001 0.000 0.266 51 D C 1.454 177.738 176.300 -0.027 0.000 1.293 51 D CA 1.624 55.602 54.000 -0.037 0.000 0.926 51 D CB 0.352 41.170 40.800 0.030 0.000 1.090 51 D HN 0.737 nan 8.370 nan 0.000 0.502 52 G N 4.010 112.728 108.800 -0.137 0.000 2.155 52 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.257 52 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.257 52 G C 0.659 175.579 174.900 0.034 0.000 0.983 52 G CA 0.264 45.348 45.100 -0.026 0.000 0.676 52 G HN 0.571 nan 8.290 nan 0.000 0.528 53 M N 2.074 121.656 119.600 -0.029 0.000 3.596 53 M HA 0.414 4.893 4.480 -0.001 0.000 0.212 53 M C 1.185 177.480 176.300 -0.007 0.000 1.519 53 M CA 0.584 55.870 55.300 -0.023 0.000 1.670 53 M CB -0.818 31.741 32.600 -0.069 0.000 1.113 53 M HN 0.290 nan 8.290 nan 0.000 0.565 54 G N 1.074 109.895 108.800 0.035 0.000 2.535 54 G HA2 0.078 4.038 3.960 -0.001 0.000 0.282 54 G HA3 0.078 4.038 3.960 -0.001 0.000 0.282 54 G C 0.326 175.257 174.900 0.051 0.000 1.350 54 G CA -0.396 44.739 45.100 0.058 0.000 1.039 54 G HN 0.626 nan 8.290 nan 0.000 0.509 55 D N -0.735 119.702 120.400 0.060 0.000 2.149 55 D HA -0.172 4.468 4.640 -0.001 0.000 0.198 55 D C 2.469 178.803 176.300 0.057 0.000 0.990 55 D CA 1.693 55.726 54.000 0.055 0.000 0.839 55 D CB 0.082 40.915 40.800 0.056 0.000 0.948 55 D HN 0.288 nan 8.370 nan 0.000 0.460 56 S N 0.509 116.242 115.700 0.056 0.000 2.368 56 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 56 S C 1.785 176.413 174.600 0.047 0.000 1.029 56 S CA 1.179 59.406 58.200 0.045 0.000 0.988 56 S CB 0.066 63.287 63.200 0.034 0.000 0.838 56 S HN 0.051 nan 8.310 nan 0.000 0.462 57 E N 1.179 121.409 120.200 0.051 0.000 2.110 57 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 57 E C 1.893 178.537 176.600 0.074 0.000 0.988 57 E CA 1.201 57.631 56.400 0.050 0.000 0.804 57 E CB -0.327 29.397 29.700 0.040 0.000 0.745 57 E HN 0.587 nan 8.360 nan 0.000 0.458 58 I N 0.506 121.122 120.570 0.077 0.000 2.252 58 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 58 I C 1.950 178.182 176.117 0.191 0.000 1.102 58 I CA 1.377 62.757 61.300 0.133 0.000 1.385 58 I CB -0.386 37.671 38.000 0.096 0.000 1.064 58 I HN 0.136 nan 8.210 nan 0.000 0.414 59 T N 0.769 115.393 114.554 0.117 0.000 2.746 59 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 59 T C 2.063 176.819 174.700 0.093 0.000 1.039 59 T CA 1.351 63.505 62.100 0.090 0.000 1.142 59 T CB -0.364 68.539 68.868 0.059 0.000 0.866 59 T HN 0.459 nan 8.240 nan 0.000 0.444 60 A N 1.615 124.492 122.820 0.095 0.000 1.877 60 A HA 0.198 4.518 4.320 -0.001 0.000 0.216 60 A C 2.683 180.370 177.584 0.172 0.000 1.186 60 A CA 1.769 53.868 52.037 0.103 0.000 0.620 60 A CB -1.172 17.867 19.000 0.065 0.000 0.822 60 A HN 0.512 nan 8.150 nan 0.000 0.443 61 A N -0.606 122.343 122.820 0.215 0.000 1.933 61 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 61 A C 2.271 180.046 177.584 0.319 0.000 1.175 61 A CA 1.646 53.885 52.037 0.337 0.000 0.628 61 A CB -0.471 18.752 19.000 0.372 0.000 0.814 61 A HN 0.538 nan 8.150 nan 0.000 0.444 62 R N -0.306 120.269 120.500 0.125 0.000 2.062 62 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 62 R C 1.858 178.069 176.300 -0.147 0.000 1.136 62 R CA 1.585 57.465 56.100 -0.368 0.000 0.948 62 R CB -0.364 29.741 30.300 -0.325 0.000 0.845 62 R HN 0.509 nan 8.270 nan 0.000 0.430 63 N N 0.203 118.896 118.700 -0.012 0.000 2.060 63 N HA -0.250 4.489 4.740 -0.001 0.000 0.195 63 N C 1.538 177.076 175.510 0.048 0.000 1.028 63 N CA 1.626 54.685 53.050 0.015 0.000 0.861 63 N CB -0.751 37.768 38.487 0.054 0.000 1.029 63 N HN 0.318 nan 8.380 nan 0.000 0.428 64 Y N 0.961 121.279 120.300 0.029 0.000 2.109 64 Y HA -0.074 4.476 4.550 -0.001 0.000 0.285 64 Y C 2.314 178.257 175.900 0.071 0.000 1.131 64 Y CA 2.121 60.260 58.100 0.066 0.000 1.121 64 Y CB -0.519 38.027 38.460 0.143 0.000 0.987 64 Y HN 0.083 nan 8.280 nan 0.000 0.495 65 A N -0.584 122.382 122.820 0.244 0.000 1.970 65 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 65 A C 1.775 179.337 177.584 -0.036 0.000 1.170 65 A CA 1.686 53.821 52.037 0.164 0.000 0.645 65 A CB -0.210 19.050 19.000 0.434 0.000 0.816 65 A HN 0.524 nan 8.150 nan 0.000 0.447 66 E N -1.545 118.563 120.200 -0.153 0.000 2.514 66 E HA 0.337 4.687 4.350 -0.001 0.000 0.215 66 E C 0.755 177.275 176.600 -0.133 0.000 0.946 66 E CA 0.714 57.009 56.400 -0.175 0.000 1.038 66 E CB 0.563 30.064 29.700 -0.332 0.000 1.069 66 E HN 0.719 nan 8.360 nan 0.000 0.503 67 G N 0.979 109.705 108.800 -0.124 0.000 2.663 67 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.686 67 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.686 67 G C 0.756 175.611 174.900 -0.074 0.000 1.246 67 G CA -0.136 44.910 45.100 -0.088 0.000 0.795 67 G HN 0.191 nan 8.290 nan 0.000 0.627 68 A N -0.014 122.778 122.820 -0.046 0.000 1.940 68 A HA 0.298 4.618 4.320 -0.001 0.000 0.219 68 A C 2.551 180.119 177.584 -0.026 0.000 1.176 68 A CA 2.592 54.611 52.037 -0.030 0.000 0.631 68 A CB -0.521 18.468 19.000 -0.017 0.000 0.814 68 A HN 2.385 nan 8.150 nan 0.000 0.446 69 G N -0.693 108.091 108.800 -0.027 0.000 3.314 69 G HA2 0.427 4.386 3.960 -0.001 0.000 0.238 69 G HA3 0.427 4.386 3.960 -0.001 0.000 0.238 69 G C 0.656 175.550 174.900 -0.011 0.000 1.184 69 G CA 0.492 45.582 45.100 -0.017 0.000 0.806 69 G HN 0.704 nan 8.290 nan 0.000 0.536 70 G N -0.387 108.395 108.800 -0.030 0.000 2.588 70 G HA2 0.480 4.439 3.960 -0.001 0.000 0.278 70 G HA3 0.480 4.439 3.960 -0.001 0.000 0.278 70 G C -1.135 173.804 174.900 0.065 0.000 1.307 70 G CA -0.709 44.375 45.100 -0.026 0.000 1.016 70 G HN 0.311 nan 8.290 nan 0.000 0.503 71 F N -0.878 118.982 119.950 -0.150 0.000 2.605 71 F HA 0.553 5.080 4.527 -0.000 0.000 0.320 71 F C -1.697 174.078 175.800 -0.041 0.000 1.159 71 F CA -1.660 56.289 58.000 -0.084 0.000 0.999 71 F CB 1.316 40.299 39.000 -0.028 0.000 1.258 71 F HN 0.275 nan 8.300 nan 0.000 0.464 72 F N 6.031 125.668 119.950 -0.523 0.000 2.466 72 F HA 0.312 4.839 4.527 -0.000 0.000 0.363 72 F C 1.406 176.640 175.800 -0.944 0.000 1.109 72 F CA -0.257 57.438 58.000 -0.508 0.000 1.161 72 F CB 1.155 39.965 39.000 -0.316 0.000 1.117 72 F HN 0.531 nan 8.300 nan 0.000 0.539 73 K N 2.176 122.344 120.400 -0.387 0.000 2.218 73 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 73 K C 1.881 178.327 176.600 -0.257 0.000 1.046 73 K CA 1.318 57.416 56.287 -0.315 0.000 0.933 73 K CB -0.374 32.102 32.500 -0.039 0.000 0.728 73 K HN 0.809 nan 8.250 nan 0.000 0.454 74 G N -0.445 108.220 108.800 -0.225 0.000 2.728 74 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.223 74 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.223 74 G C 1.417 176.190 174.900 -0.212 0.000 1.379 74 G CA 0.087 45.071 45.100 -0.192 0.000 0.870 74 G HN 0.139 nan 8.290 nan 0.000 0.591 75 I N 1.511 121.931 120.570 -0.250 0.000 2.181 75 I HA -0.206 3.964 4.170 -0.001 0.000 0.247 75 I C 1.698 177.740 176.117 -0.125 0.000 1.081 75 I CA 1.505 62.677 61.300 -0.213 0.000 1.340 75 I CB -0.064 37.738 38.000 -0.331 0.000 1.036 75 I HN 0.126 nan 8.210 nan 0.000 0.417 76 D N 0.328 120.626 120.400 -0.169 0.000 2.354 76 D HA 0.112 4.752 4.640 -0.001 0.000 0.209 76 D C 1.924 178.251 176.300 0.045 0.000 1.015 76 D CA 0.649 54.600 54.000 -0.082 0.000 0.867 76 D CB 0.315 41.039 40.800 -0.126 0.000 0.933 76 D HN 0.292 nan 8.370 nan 0.000 0.520 77 A N 0.337 123.110 122.820 -0.079 0.000 2.235 77 A HA 0.089 4.409 4.320 -0.001 0.000 0.208 77 A C 0.976 178.612 177.584 0.087 0.000 1.172 77 A CA 0.006 52.129 52.037 0.143 0.000 0.786 77 A CB -0.329 18.712 19.000 0.069 0.000 0.804 77 A HN 0.132 nan 8.150 nan 0.000 0.479 78 L N 0.917 122.169 121.223 0.049 0.000 2.360 78 L HA 0.197 4.537 4.340 -0.001 0.000 0.276 78 L C -1.065 175.866 176.870 0.101 0.000 1.121 78 L CA -1.495 53.385 54.840 0.067 0.000 0.845 78 L CB 0.906 42.987 42.059 0.037 0.000 1.143 78 L HN 0.130 nan 8.230 nan 0.000 0.452 79 P HA -0.061 nan 4.420 nan 0.000 0.218 79 P C 0.192 177.537 177.300 0.075 0.000 1.152 79 P CA 0.925 64.090 63.100 0.109 0.000 0.826 79 P CB 0.438 32.217 31.700 0.131 0.000 0.790 80 L N 0.930 122.194 121.223 0.068 0.000 2.264 80 L HA 0.400 4.740 4.340 -0.001 0.000 0.289 80 L C 0.533 177.419 176.870 0.027 0.000 1.044 80 L CA -0.324 54.539 54.840 0.038 0.000 0.807 80 L CB 1.377 43.451 42.059 0.025 0.000 1.192 80 L HN -0.014 nan 8.230 nan 0.000 0.425 81 T N -0.321 114.245 114.554 0.020 0.000 2.896 81 T HA 0.927 5.276 4.350 -0.001 0.000 0.297 81 T C -0.261 174.443 174.700 0.006 0.000 1.108 81 T CA -0.570 61.533 62.100 0.006 0.000 1.004 81 T CB 2.433 71.311 68.868 0.016 0.000 1.159 81 T HN 0.761 nan 8.240 nan 0.000 0.499 82 G N 0.259 109.053 108.800 -0.009 0.000 2.554 82 G HA2 0.579 4.538 3.960 -0.001 0.000 0.306 82 G HA3 0.579 4.538 3.960 -0.001 0.000 0.306 82 G C -2.261 172.642 174.900 0.005 0.000 1.320 82 G CA -0.947 44.158 45.100 0.010 0.000 0.800 82 G HN 0.760 nan 8.290 nan 0.000 0.481 83 Q N -0.210 119.619 119.800 0.048 0.000 2.340 83 Q HA 0.598 4.938 4.340 -0.001 0.000 0.268 83 Q C -1.262 174.855 176.000 0.195 0.000 1.031 83 Q CA -0.820 55.036 55.803 0.089 0.000 0.804 83 Q CB 2.381 31.176 28.738 0.095 0.000 1.286 83 Q HN 0.703 nan 8.270 nan 0.000 0.448 84 Y N -1.167 119.181 120.300 0.080 0.000 2.485 84 Y HA 0.801 5.350 4.550 -0.001 0.000 0.345 84 Y C -0.349 175.597 175.900 0.077 0.000 0.998 84 Y CA -2.014 56.138 58.100 0.087 0.000 1.059 84 Y CB 0.377 38.896 38.460 0.099 0.000 1.234 84 Y HN 0.578 nan 8.280 nan 0.000 0.461 85 T N 0.315 114.920 114.554 0.084 0.000 2.909 85 T HA 0.443 4.793 4.350 -0.001 0.000 0.289 85 T C -0.507 174.011 174.700 -0.304 0.000 1.005 85 T CA -0.147 61.888 62.100 -0.110 0.000 1.084 85 T CB 0.432 69.338 68.868 0.063 0.000 0.975 85 T HN 0.977 nan 8.240 nan 0.000 0.509 86 H N -0.754 118.257 119.070 -0.098 0.000 2.907 86 H HA 0.311 4.867 4.556 -0.001 0.000 0.233 86 H C -0.557 174.710 175.328 -0.101 0.000 1.285 86 H CA -1.289 54.636 56.048 -0.206 0.000 0.981 86 H CB -1.535 28.142 29.762 -0.141 0.000 2.255 86 H HN 0.721 nan 8.280 nan 0.000 0.601 87 Y N 0.396 120.699 120.300 0.005 0.000 2.457 87 Y HA 0.661 5.211 4.550 -0.001 0.000 0.341 87 Y C 0.314 176.217 175.900 0.005 0.000 1.240 87 Y CA -0.830 57.291 58.100 0.036 0.000 1.437 87 Y CB 0.479 38.950 38.460 0.020 0.000 1.328 87 Y HN 0.366 nan 8.280 nan 0.000 0.588 88 A N 3.436 126.348 122.820 0.155 0.000 2.452 88 A HA 0.835 5.154 4.320 -0.001 0.000 0.285 88 A C -1.027 176.614 177.584 0.095 0.000 1.209 88 A CA -1.144 50.923 52.037 0.049 0.000 0.940 88 A CB 0.696 19.704 19.000 0.014 0.000 1.440 88 A HN 0.822 nan 8.150 nan 0.000 0.480 89 L N 0.572 121.817 121.223 0.038 0.000 2.354 89 L HA 0.378 4.717 4.340 -0.001 0.000 0.269 89 L C -0.129 176.752 176.870 0.019 0.000 1.005 89 L CA -0.927 53.928 54.840 0.026 0.000 0.819 89 L CB 1.714 43.787 42.059 0.023 0.000 1.311 89 L HN 0.792 nan 8.230 nan 0.000 0.423 90 N N 2.150 120.837 118.700 -0.021 0.000 2.458 90 N HA 0.023 4.762 4.740 -0.001 0.000 0.270 90 N C 0.553 176.046 175.510 -0.028 0.000 1.102 90 N CA 0.117 53.154 53.050 -0.022 0.000 0.967 90 N CB 1.532 39.989 38.487 -0.051 0.000 1.078 90 N HN 0.645 nan 8.380 nan 0.000 0.471 91 K N 3.765 124.142 120.400 -0.040 0.000 2.103 91 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 91 K C 1.656 178.164 176.600 -0.154 0.000 1.048 91 K CA 1.358 57.550 56.287 -0.159 0.000 0.930 91 K CB 0.137 32.386 32.500 -0.418 0.000 0.716 91 K HN 0.586 nan 8.250 nan 0.000 0.444 92 K N -0.214 120.120 120.400 -0.109 0.000 2.005 92 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 92 K C 2.060 178.629 176.600 -0.052 0.000 1.044 92 K CA 1.828 58.067 56.287 -0.079 0.000 0.942 92 K CB -0.179 32.283 32.500 -0.064 0.000 0.727 92 K HN 0.279 nan 8.250 nan 0.000 0.439 93 T N -3.173 111.354 114.554 -0.045 0.000 2.978 93 T HA 0.133 4.482 4.350 -0.001 0.000 0.262 93 T C 1.513 176.195 174.700 -0.029 0.000 1.063 93 T CA 0.966 63.047 62.100 -0.032 0.000 1.140 93 T CB -0.137 68.712 68.868 -0.032 0.000 0.886 93 T HN 0.503 nan 8.240 nan 0.000 0.470 94 G N 1.427 110.202 108.800 -0.041 0.000 2.179 94 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 94 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 94 G C 0.071 174.953 174.900 -0.030 0.000 0.977 94 G CA 0.380 45.460 45.100 -0.034 0.000 0.641 94 G HN 0.701 nan 8.290 nan 0.000 0.533 95 K N 0.671 121.041 120.400 -0.050 0.000 2.102 95 K HA 0.485 4.805 4.320 -0.001 0.000 0.244 95 K C -2.341 174.182 176.600 -0.129 0.000 1.021 95 K CA -1.836 54.403 56.287 -0.079 0.000 0.913 95 K CB 0.542 32.993 32.500 -0.081 0.000 1.062 95 K HN 0.010 nan 8.250 nan 0.000 0.485 96 P HA -0.012 nan 4.420 nan 0.000 0.271 96 P C -1.160 175.828 177.300 -0.520 0.000 1.218 96 P CA 0.137 63.021 63.100 -0.359 0.000 0.780 96 P CB 0.470 31.782 31.700 -0.648 0.000 0.901 97 D N 1.682 121.886 120.400 -0.326 0.000 2.446 97 D HA 0.133 4.772 4.640 -0.001 0.000 0.251 97 D C 0.337 176.536 176.300 -0.168 0.000 1.137 97 D CA -0.527 53.316 54.000 -0.261 0.000 0.890 97 D CB 0.165 40.919 40.800 -0.078 0.000 1.071 97 D HN 0.211 nan 8.370 nan 0.000 0.528 98 Y N 1.357 121.693 120.300 0.060 0.000 2.348 98 Y HA -0.111 4.439 4.550 -0.000 0.000 0.285 98 Y C 1.048 177.011 175.900 0.105 0.000 1.173 98 Y CA 0.600 58.743 58.100 0.071 0.000 1.263 98 Y CB -0.154 38.319 38.460 0.022 0.000 0.974 98 Y HN 0.158 nan 8.280 nan 0.000 0.547 99 V N 0.202 120.225 119.914 0.181 0.000 2.380 99 V HA 0.222 4.342 4.120 -0.001 0.000 0.286 99 V C 0.227 176.359 176.094 0.063 0.000 1.015 99 V CA -1.020 61.363 62.300 0.138 0.000 0.834 99 V CB 1.355 33.235 31.823 0.095 0.000 1.009 99 V HN 0.049 nan 8.190 nan 0.000 0.428 100 T N 3.245 117.842 114.554 0.072 0.000 2.816 100 T HA 0.350 4.700 4.350 -0.001 0.000 0.282 100 T C -0.182 174.417 174.700 -0.169 0.000 0.993 100 T CA -0.391 61.705 62.100 -0.007 0.000 0.994 100 T CB 1.018 69.923 68.868 0.062 0.000 1.025 100 T HN 0.921 nan 8.240 nan 0.000 0.529 101 D N 0.489 120.799 120.400 -0.149 0.000 2.588 101 D HA 0.350 4.989 4.640 -0.001 0.000 0.268 101 D C 1.051 177.314 176.300 -0.063 0.000 1.176 101 D CA -0.579 53.297 54.000 -0.207 0.000 1.080 101 D CB 0.426 41.169 40.800 -0.095 0.000 1.186 101 D HN 0.411 nan 8.370 nan 0.000 0.619 102 S N -0.689 115.051 115.700 0.067 0.000 2.383 102 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 102 S C 1.910 176.520 174.600 0.016 0.000 1.026 102 S CA 1.037 59.351 58.200 0.190 0.000 0.981 102 S CB -0.490 62.842 63.200 0.220 0.000 0.818 102 S HN 0.645 nan 8.310 nan 0.000 0.472 103 A N 1.968 124.760 122.820 -0.046 0.000 1.845 103 A HA 0.118 4.437 4.320 -0.001 0.000 0.215 103 A C 2.403 179.863 177.584 -0.206 0.000 1.195 103 A CA 1.720 53.677 52.037 -0.133 0.000 0.616 103 A CB -1.282 17.645 19.000 -0.122 0.000 0.832 103 A HN 0.510 nan 8.150 nan 0.000 0.443 104 A N 0.292 123.001 122.820 -0.184 0.000 1.902 104 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 104 A C 2.530 179.988 177.584 -0.211 0.000 1.181 104 A CA 2.552 54.460 52.037 -0.215 0.000 0.623 104 A CB -1.096 17.804 19.000 -0.167 0.000 0.818 104 A HN 0.988 nan 8.150 nan 0.000 0.443 105 S N 0.466 116.087 115.700 -0.132 0.000 2.356 105 S HA -0.048 4.422 4.470 -0.001 0.000 0.223 105 S C 2.135 176.506 174.600 -0.381 0.000 1.032 105 S CA 1.468 59.617 58.200 -0.085 0.000 1.005 105 S CB -0.875 62.396 63.200 0.117 0.000 0.867 105 S HN 0.962 nan 8.310 nan 0.000 0.449 106 A N 1.663 124.106 122.820 -0.629 0.000 1.933 106 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 106 A C 2.419 179.319 177.584 -1.140 0.000 1.175 106 A CA 2.097 53.280 52.037 -1.423 0.000 0.628 106 A CB -1.629 16.918 19.000 -0.756 0.000 0.814 106 A HN 0.562 nan 8.150 nan 0.000 0.444 107 T N 0.064 114.247 114.554 -0.619 0.000 2.777 107 T HA 0.023 4.373 4.350 -0.001 0.000 0.266 107 T C 2.247 176.695 174.700 -0.421 0.000 1.040 107 T CA 1.439 63.260 62.100 -0.465 0.000 1.141 107 T CB -0.432 68.229 68.868 -0.345 0.000 0.868 107 T HN 0.606 nan 8.240 nan 0.000 0.444 108 A N 1.404 124.014 122.820 -0.350 0.000 1.892 108 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 108 A C 2.141 179.667 177.584 -0.097 0.000 1.188 108 A CA 2.059 53.965 52.037 -0.218 0.000 0.631 108 A CB -1.048 17.860 19.000 -0.152 0.000 0.822 108 A HN 0.871 nan 8.150 nan 0.000 0.447 109 W N 0.772 122.060 121.300 -0.020 0.000 2.640 109 W HA 0.085 4.744 4.660 -0.000 0.000 0.268 109 W C 1.816 178.417 176.519 0.137 0.000 1.263 109 W CA 1.117 58.513 57.345 0.085 0.000 1.344 109 W CB -0.934 28.607 29.460 0.134 0.000 1.093 109 W HN 0.313 nan 8.180 nan 0.000 0.603 110 S N -0.197 115.335 115.700 -0.280 0.000 2.527 110 S HA -0.013 4.457 4.470 -0.001 0.000 0.222 110 S C 1.430 175.989 174.600 -0.069 0.000 0.985 110 S CA 1.148 59.311 58.200 -0.062 0.000 0.921 110 S CB -0.899 62.129 63.200 -0.286 0.000 0.772 110 S HN 0.416 nan 8.310 nan 0.000 0.529 111 T N -4.518 109.773 114.554 -0.437 0.000 2.993 111 T HA 0.537 4.886 4.350 -0.001 0.000 0.260 111 T C 1.460 175.192 174.700 -1.612 0.000 0.939 111 T CA 0.597 62.143 62.100 -0.923 0.000 0.886 111 T CB 0.127 68.721 68.868 -0.457 0.000 1.209 111 T HN 1.155 nan 8.240 nan 0.000 0.518 112 G N 0.811 109.013 108.800 -0.997 0.000 2.141 112 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.242 112 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.242 112 G C -0.016 174.733 174.900 -0.252 0.000 0.982 112 G CA 0.092 44.834 45.100 -0.597 0.000 0.662 112 G HN 1.236 nan 8.290 nan 0.000 0.527 113 V N 0.398 120.107 119.914 -0.342 0.000 2.709 113 V HA 0.699 4.818 4.120 -0.001 0.000 0.308 113 V C -0.070 175.876 176.094 -0.246 0.000 1.062 113 V CA -1.286 60.844 62.300 -0.283 0.000 0.901 113 V CB 1.696 33.219 31.823 -0.500 0.000 1.003 113 V HN 0.181 nan 8.190 nan 0.000 0.425 114 K N 2.897 123.192 120.400 -0.175 0.000 2.258 114 K HA 0.482 4.802 4.320 -0.001 0.000 0.264 114 K C -0.102 176.407 176.600 -0.152 0.000 1.007 114 K CA 0.041 56.230 56.287 -0.162 0.000 0.941 114 K CB 1.495 33.928 32.500 -0.112 0.000 0.966 114 K HN 0.871 nan 8.250 nan 0.000 0.480 115 T N 0.204 114.668 114.554 -0.149 0.000 2.681 115 T HA 0.448 4.798 4.350 -0.001 0.000 0.296 115 T C -1.383 173.263 174.700 -0.090 0.000 1.157 115 T CA -0.725 61.294 62.100 -0.135 0.000 1.025 115 T CB 0.358 69.075 68.868 -0.250 0.000 1.441 115 T HN 0.404 nan 8.240 nan 0.000 0.504 116 Y N 0.791 121.037 120.300 -0.091 0.000 2.316 116 Y HA 0.658 5.207 4.550 -0.001 0.000 0.324 116 Y C 0.483 176.345 175.900 -0.064 0.000 1.267 116 Y CA -1.394 56.662 58.100 -0.073 0.000 1.311 116 Y CB -0.034 38.383 38.460 -0.070 0.000 1.267 116 Y HN 0.339 nan 8.280 nan 0.000 0.516 117 N N 0.972 119.687 118.700 0.024 0.000 2.454 117 N HA 0.288 5.028 4.740 -0.001 0.000 0.260 117 N C 1.027 176.505 175.510 -0.054 0.000 1.218 117 N CA 1.331 54.353 53.050 -0.046 0.000 0.904 117 N CB 0.925 39.414 38.487 0.002 0.000 1.065 117 N HN 1.096 nan 8.380 nan 0.000 0.462 118 G N 0.143 108.861 108.800 -0.138 0.000 2.232 118 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.226 118 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.226 118 G C 0.223 174.993 174.900 -0.217 0.000 0.996 118 G CA 0.134 45.173 45.100 -0.102 0.000 0.626 118 G HN 0.890 nan 8.290 nan 0.000 0.509 119 A N 0.292 122.789 122.820 -0.538 0.000 2.371 119 A HA 0.761 5.080 4.320 -0.001 0.000 0.257 119 A C 0.056 177.441 177.584 -0.332 0.000 1.089 119 A CA 0.192 51.878 52.037 -0.585 0.000 0.794 119 A CB 0.510 18.815 19.000 -1.157 0.000 1.029 119 A HN 0.908 nan 8.150 nan 0.000 0.488 120 L N 1.791 122.883 121.223 -0.218 0.000 2.372 120 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 120 L C 1.042 177.822 176.870 -0.151 0.000 0.989 120 L CA 0.147 54.870 54.840 -0.195 0.000 0.841 120 L CB 1.662 43.625 42.059 -0.160 0.000 1.225 120 L HN 1.237 nan 8.230 nan 0.000 0.414 121 G N 2.893 111.589 108.800 -0.173 0.000 2.179 121 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.257 121 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.257 121 G C -0.160 174.861 174.900 0.202 0.000 1.010 121 G CA 0.458 45.547 45.100 -0.019 0.000 0.736 121 G HN 0.731 nan 8.290 nan 0.000 0.513 122 V N -3.142 116.803 119.914 0.052 0.000 3.114 122 V HA 0.871 4.991 4.120 -0.001 0.000 0.308 122 V C 0.003 176.121 176.094 0.041 0.000 1.168 122 V CA -0.468 61.907 62.300 0.125 0.000 1.015 122 V CB 2.128 34.029 31.823 0.130 0.000 1.050 122 V HN 0.407 nan 8.190 nan 0.000 0.433 123 D N 2.111 122.587 120.400 0.127 0.000 2.507 123 D HA 0.297 4.936 4.640 -0.001 0.000 0.280 123 D C 1.480 177.855 176.300 0.124 0.000 1.219 123 D CA -0.129 53.894 54.000 0.038 0.000 1.085 123 D CB 0.455 41.274 40.800 0.031 0.000 1.134 123 D HN 0.835 nan 8.370 nan 0.000 0.583 124 I N -2.865 117.698 120.570 -0.011 0.000 2.567 124 I HA -0.171 3.998 4.170 -0.001 0.000 0.257 124 I C 0.890 176.870 176.117 -0.229 0.000 1.184 124 I CA 1.074 62.327 61.300 -0.079 0.000 1.451 124 I CB -0.633 37.201 38.000 -0.277 0.000 1.089 124 I HN 0.236 nan 8.210 nan 0.000 0.441 125 H N 2.015 121.142 119.070 0.095 0.000 2.524 125 H HA 0.216 4.772 4.556 -0.001 0.000 0.280 125 H C 0.151 175.523 175.328 0.073 0.000 1.018 125 H CA 0.329 56.410 56.048 0.055 0.000 1.165 125 H CB -0.187 29.605 29.762 0.051 0.000 1.411 125 H HN 0.555 nan 8.280 nan 0.000 0.569 126 E N 0.279 120.595 120.200 0.194 0.000 2.971 126 E HA -0.216 4.133 4.350 -0.001 0.000 0.278 126 E C 0.395 177.083 176.600 0.148 0.000 1.009 126 E CA 0.467 56.978 56.400 0.184 0.000 0.862 126 E CB -0.918 28.861 29.700 0.131 0.000 1.436 126 E HN 0.406 nan 8.360 nan 0.000 0.434 127 K N 1.802 122.310 120.400 0.179 0.000 2.249 127 K HA 0.116 4.436 4.320 -0.001 0.000 0.280 127 K C -0.261 176.400 176.600 0.102 0.000 1.033 127 K CA -0.454 55.894 56.287 0.101 0.000 0.946 127 K CB 0.734 33.286 32.500 0.087 0.000 1.005 127 K HN -0.136 nan 8.250 nan 0.000 0.469 128 D N 2.498 122.869 120.400 -0.049 0.000 2.362 128 D HA 0.178 4.818 4.640 -0.001 0.000 0.242 128 D C -0.347 175.804 176.300 -0.248 0.000 1.132 128 D CA 0.392 54.333 54.000 -0.099 0.000 0.907 128 D CB 0.565 41.182 40.800 -0.306 0.000 1.195 128 D HN 0.442 nan 8.370 nan 0.000 0.429 129 H N 0.639 119.661 119.070 -0.081 0.000 2.856 129 H HA 0.249 4.805 4.556 -0.001 0.000 0.355 129 H C -2.337 172.989 175.328 -0.003 0.000 1.079 129 H CA -1.444 54.563 56.048 -0.069 0.000 1.240 129 H CB 2.417 32.123 29.762 -0.093 0.000 1.701 129 H HN 0.199 nan 8.280 nan 0.000 0.527 130 P HA -0.041 nan 4.420 nan 0.000 0.268 130 P C 0.311 177.681 177.300 0.118 0.000 1.205 130 P CA -0.052 63.112 63.100 0.106 0.000 0.771 130 P CB 0.951 32.683 31.700 0.052 0.000 0.858 131 T N -0.192 114.442 114.554 0.134 0.000 2.847 131 T HA 0.190 4.539 4.350 -0.001 0.000 0.279 131 T C 1.274 176.041 174.700 0.111 0.000 0.984 131 T CA -0.664 61.483 62.100 0.077 0.000 0.988 131 T CB 0.517 69.384 68.868 -0.003 0.000 1.040 131 T HN 0.208 nan 8.240 nan 0.000 0.528 132 I N 0.575 121.204 120.570 0.099 0.000 2.361 132 I HA 0.021 4.191 4.170 -0.001 0.000 0.251 132 I C 2.027 177.920 176.117 -0.374 0.000 1.133 132 I CA 1.035 62.246 61.300 -0.149 0.000 1.413 132 I CB -0.532 37.274 38.000 -0.324 0.000 1.073 132 I HN 0.766 nan 8.210 nan 0.000 0.424 133 L N 0.050 121.099 121.223 -0.290 0.000 2.044 133 L HA -0.171 4.168 4.340 -0.001 0.000 0.205 133 L C 2.376 179.213 176.870 -0.054 0.000 1.075 133 L CA 1.542 56.273 54.840 -0.181 0.000 0.747 133 L CB -0.499 41.572 42.059 0.020 0.000 0.903 133 L HN 0.223 nan 8.230 nan 0.000 0.435 134 E N -0.366 119.829 120.200 -0.008 0.000 2.085 134 E HA -0.282 4.068 4.350 -0.001 0.000 0.194 134 E C 2.184 178.791 176.600 0.012 0.000 0.994 134 E CA 1.819 58.237 56.400 0.029 0.000 0.801 134 E CB -0.228 29.514 29.700 0.070 0.000 0.743 134 E HN 0.563 nan 8.360 nan 0.000 0.453 135 M N 0.375 119.970 119.600 -0.007 0.000 2.132 135 M HA -0.132 4.347 4.480 -0.001 0.000 0.263 135 M C 2.526 178.804 176.300 -0.038 0.000 1.065 135 M CA 1.411 56.701 55.300 -0.017 0.000 1.122 135 M CB -0.221 32.366 32.600 -0.022 0.000 1.365 135 M HN 0.140 nan 8.290 nan 0.000 0.411 136 A N 0.374 123.149 122.820 -0.075 0.000 1.877 136 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 136 A C 2.150 179.744 177.584 0.016 0.000 1.186 136 A CA 1.933 53.945 52.037 -0.042 0.000 0.620 136 A CB -0.662 18.301 19.000 -0.061 0.000 0.822 136 A HN 0.439 nan 8.150 nan 0.000 0.443 137 K N -0.327 120.088 120.400 0.025 0.000 2.057 137 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 137 K C 2.096 178.714 176.600 0.030 0.000 1.049 137 K CA 1.207 57.519 56.287 0.042 0.000 0.931 137 K CB -0.315 32.212 32.500 0.045 0.000 0.714 137 K HN 0.369 nan 8.250 nan 0.000 0.440 138 A N 0.737 123.570 122.820 0.021 0.000 1.972 138 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 138 A C 2.084 179.678 177.584 0.016 0.000 1.169 138 A CA 1.655 53.703 52.037 0.018 0.000 0.635 138 A CB -0.476 18.533 19.000 0.015 0.000 0.810 138 A HN 0.444 nan 8.150 nan 0.000 0.446 139 A N -1.990 120.838 122.820 0.014 0.000 2.238 139 A HA 0.421 4.741 4.320 -0.001 0.000 0.208 139 A C 1.753 179.351 177.584 0.023 0.000 1.177 139 A CA 1.163 53.208 52.037 0.013 0.000 0.804 139 A CB -0.825 18.178 19.000 0.004 0.000 0.823 139 A HN 1.812 nan 8.150 nan 0.000 0.482 140 G N -1.843 106.975 108.800 0.030 0.000 2.175 140 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.244 140 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.244 140 G C 0.013 174.946 174.900 0.055 0.000 0.982 140 G CA 0.227 45.349 45.100 0.037 0.000 0.641 140 G HN 0.351 nan 8.290 nan 0.000 0.527 141 L N 1.257 122.520 121.223 0.067 0.000 2.453 141 L HA 0.710 5.050 4.340 -0.001 0.000 0.261 141 L C 1.207 178.151 176.870 0.124 0.000 1.179 141 L CA 0.555 55.459 54.840 0.106 0.000 0.813 141 L CB 0.651 42.783 42.059 0.122 0.000 1.110 141 L HN 0.486 nan 8.230 nan 0.000 0.466 142 A N 0.355 123.276 122.820 0.168 0.000 2.304 142 A HA 0.688 5.008 4.320 -0.001 0.000 0.271 142 A C -0.124 177.587 177.584 0.210 0.000 1.091 142 A CA -0.030 52.095 52.037 0.146 0.000 0.812 142 A CB 0.220 19.286 19.000 0.111 0.000 1.056 142 A HN 0.747 nan 8.150 nan 0.000 0.489 143 T N -1.306 113.346 114.554 0.164 0.000 2.933 143 T HA 0.715 5.064 4.350 -0.001 0.000 0.305 143 T C -0.330 174.458 174.700 0.147 0.000 1.092 143 T CA -0.016 62.220 62.100 0.226 0.000 1.008 143 T CB 1.693 70.690 68.868 0.215 0.000 1.102 143 T HN 1.514 nan 8.240 nan 0.000 0.469 144 G N 1.054 109.947 108.800 0.154 0.000 2.617 144 G HA2 0.568 4.528 3.960 -0.001 0.000 0.306 144 G HA3 0.568 4.528 3.960 -0.001 0.000 0.306 144 G C -1.492 173.459 174.900 0.084 0.000 1.360 144 G CA -0.790 44.349 45.100 0.065 0.000 0.983 144 G HN 0.744 nan 8.290 nan 0.000 0.496 145 N N 1.401 120.146 118.700 0.076 0.000 2.576 145 N HA 0.458 5.198 4.740 -0.001 0.000 0.269 145 N C -1.221 174.320 175.510 0.051 0.000 1.058 145 N CA -0.256 52.846 53.050 0.085 0.000 0.860 145 N CB 1.819 40.370 38.487 0.106 0.000 1.249 145 N HN 0.219 nan 8.380 nan 0.000 0.525 146 V N 1.452 121.385 119.914 0.031 0.000 2.555 146 V HA 0.763 4.883 4.120 -0.001 0.000 0.302 146 V C -0.203 175.906 176.094 0.025 0.000 1.038 146 V CA -0.538 61.776 62.300 0.025 0.000 0.887 146 V CB 1.584 33.404 31.823 -0.007 0.000 0.991 146 V HN 0.660 nan 8.190 nan 0.000 0.434 147 S N 1.744 117.466 115.700 0.037 0.000 2.547 147 S HA 0.401 4.871 4.470 -0.001 0.000 0.270 147 S C 0.540 175.163 174.600 0.037 0.000 1.150 147 S CA 0.196 58.414 58.200 0.031 0.000 0.850 147 S CB 2.130 65.355 63.200 0.042 0.000 1.118 147 S HN 0.945 nan 8.310 nan 0.000 0.461 148 T N 0.711 115.276 114.554 0.018 0.000 3.081 148 T HA 0.532 4.882 4.350 -0.001 0.000 0.250 148 T C 0.934 175.655 174.700 0.035 0.000 1.100 148 T CA 0.462 62.573 62.100 0.017 0.000 1.038 148 T CB -0.009 68.849 68.868 -0.017 0.000 0.962 148 T HN 0.786 nan 8.240 nan 0.000 0.516 149 A N 1.633 124.477 122.820 0.040 0.000 2.621 149 A HA 0.567 4.887 4.320 -0.001 0.000 0.267 149 A C -0.037 177.577 177.584 0.051 0.000 1.506 149 A CA -0.832 51.234 52.037 0.049 0.000 0.873 149 A CB 0.348 19.379 19.000 0.053 0.000 1.577 149 A HN 0.482 nan 8.150 nan 0.000 0.536 150 E N -0.051 120.180 120.200 0.052 0.000 2.259 150 E HA 0.208 4.557 4.350 -0.001 0.000 0.281 150 E C 0.196 176.786 176.600 -0.016 0.000 1.027 150 E CA -0.736 55.688 56.400 0.041 0.000 0.838 150 E CB 0.770 30.516 29.700 0.075 0.000 1.066 150 E HN 0.390 nan 8.360 nan 0.000 0.401 151 L N 2.679 123.902 121.223 -0.000 0.000 2.263 151 L HA -0.209 4.130 4.340 -0.001 0.000 0.216 151 L C 1.609 178.408 176.870 -0.120 0.000 1.111 151 L CA 1.774 56.604 54.840 -0.017 0.000 0.773 151 L CB -0.822 41.268 42.059 0.052 0.000 0.906 151 L HN 0.576 nan 8.230 nan 0.000 0.439 152 Q N -1.401 118.235 119.800 -0.273 0.000 2.425 152 Q HA 0.026 4.366 4.340 -0.001 0.000 0.204 152 Q C 0.465 176.085 176.000 -0.632 0.000 0.933 152 Q CA -0.074 55.382 55.803 -0.577 0.000 0.939 152 Q CB 0.007 28.104 28.738 -1.068 0.000 1.044 152 Q HN 0.309 nan 8.270 nan 0.000 0.513 153 D N -0.509 119.690 120.400 -0.335 0.000 2.357 153 D HA 0.241 4.881 4.640 -0.001 0.000 0.242 153 D C 0.981 177.233 176.300 -0.080 0.000 1.153 153 D CA 0.521 54.444 54.000 -0.129 0.000 0.918 153 D CB 0.888 41.692 40.800 0.005 0.000 1.181 153 D HN 0.099 nan 8.370 nan 0.000 0.435 154 A N 2.236 125.043 122.820 -0.021 0.000 1.882 154 A HA -0.311 4.009 4.320 -0.001 0.000 0.220 154 A C 2.123 179.676 177.584 -0.052 0.000 1.253 154 A CA 2.918 54.930 52.037 -0.043 0.000 0.664 154 A CB -1.447 17.543 19.000 -0.017 0.000 0.838 154 A HN 0.731 nan 8.150 nan 0.000 0.460 155 T N 0.557 115.124 114.554 0.023 0.000 2.555 155 T HA -0.120 4.229 4.350 -0.001 0.000 0.264 155 T C -0.015 174.733 174.700 0.080 0.000 1.083 155 T CA 2.083 64.240 62.100 0.094 0.000 1.179 155 T CB -1.377 67.615 68.868 0.207 0.000 0.863 155 T HN 0.591 nan 8.240 nan 0.000 0.412 156 P HA 0.073 nan 4.420 nan 0.000 0.219 156 P C 1.369 178.667 177.300 -0.004 0.000 1.150 156 P CA 1.310 64.441 63.100 0.051 0.000 0.814 156 P CB -0.179 31.544 31.700 0.038 0.000 0.787 157 A N 0.941 123.724 122.820 -0.062 0.000 1.930 157 A HA -0.007 4.313 4.320 -0.001 0.000 0.217 157 A C 2.492 179.992 177.584 -0.140 0.000 1.175 157 A CA 1.839 53.809 52.037 -0.112 0.000 0.627 157 A CB -1.530 17.376 19.000 -0.156 0.000 0.815 157 A HN 0.222 nan 8.150 nan 0.000 0.443 158 A N -0.881 121.846 122.820 -0.155 0.000 2.076 158 A HA -0.009 4.311 4.320 -0.001 0.000 0.220 158 A C 1.862 179.312 177.584 -0.224 0.000 1.160 158 A CA 1.578 53.476 52.037 -0.232 0.000 0.653 158 A CB -0.399 18.414 19.000 -0.313 0.000 0.801 158 A HN 0.394 nan 8.150 nan 0.000 0.455 159 L N -1.018 120.138 121.223 -0.110 0.000 2.270 159 L HA -0.023 4.317 4.340 -0.001 0.000 0.210 159 L C 2.037 178.863 176.870 -0.074 0.000 1.104 159 L CA 1.664 56.478 54.840 -0.043 0.000 0.804 159 L CB 0.176 42.295 42.059 0.101 0.000 0.937 159 L HN 0.442 nan 8.230 nan 0.000 0.450 160 V N -5.406 114.444 119.914 -0.106 0.000 3.398 160 V HA 0.680 4.799 4.120 -0.001 0.000 0.298 160 V C 0.522 176.524 176.094 -0.152 0.000 1.496 160 V CA 0.073 62.322 62.300 -0.084 0.000 1.044 160 V CB -0.122 31.692 31.823 -0.015 0.000 0.880 160 V HN 0.063 nan 8.190 nan 0.000 0.443 161 A N 0.112 122.761 122.820 -0.285 0.000 2.380 161 A HA 0.874 5.193 4.320 -0.001 0.000 0.315 161 A C -0.902 176.421 177.584 -0.436 0.000 1.101 161 A CA -0.509 51.383 52.037 -0.242 0.000 0.771 161 A CB 1.100 20.012 19.000 -0.148 0.000 1.287 161 A HN 0.522 nan 8.150 nan 0.000 0.436 162 H N 1.203 120.252 119.070 -0.036 0.000 2.917 162 H HA 0.467 5.023 4.556 -0.001 0.000 0.279 162 H C -1.069 174.248 175.328 -0.018 0.000 1.211 162 H CA -0.206 55.824 56.048 -0.031 0.000 1.534 162 H CB 1.088 30.839 29.762 -0.018 0.000 1.581 162 H HN 0.689 nan 8.280 nan 0.000 0.510 163 V N -0.252 119.696 119.914 0.056 0.000 3.007 163 V HA 0.368 4.487 4.120 -0.001 0.000 0.311 163 V C 1.212 177.335 176.094 0.048 0.000 1.120 163 V CA -0.845 61.483 62.300 0.048 0.000 0.980 163 V CB 1.834 33.671 31.823 0.024 0.000 1.033 163 V HN 0.608 nan 8.190 nan 0.000 0.429 164 T N -1.383 113.222 114.554 0.084 0.000 3.072 164 T HA 0.117 4.467 4.350 -0.001 0.000 0.266 164 T C 0.771 175.561 174.700 0.151 0.000 1.127 164 T CA 1.056 63.250 62.100 0.157 0.000 1.107 164 T CB -0.151 68.810 68.868 0.155 0.000 0.910 164 T HN 1.207 nan 8.240 nan 0.000 0.513 165 S N 0.563 116.308 115.700 0.075 0.000 2.546 165 S HA 0.375 4.845 4.470 -0.001 0.000 0.272 165 S C 0.861 175.484 174.600 0.037 0.000 1.140 165 S CA -1.082 57.154 58.200 0.060 0.000 0.920 165 S CB 1.460 64.702 63.200 0.069 0.000 1.083 165 S HN 0.439 nan 8.310 nan 0.000 0.476 166 R N 3.114 123.629 120.500 0.025 0.000 2.237 166 R HA 0.032 4.371 4.340 -0.001 0.000 0.219 166 R C 0.891 177.284 176.300 0.156 0.000 1.080 166 R CA 1.019 57.149 56.100 0.050 0.000 0.995 166 R CB -0.430 29.890 30.300 0.035 0.000 0.875 166 R HN 0.514 nan 8.270 nan 0.000 0.462 167 K N 0.497 120.964 120.400 0.113 0.000 2.432 167 K HA 0.067 4.387 4.320 -0.001 0.000 0.196 167 K C 0.339 177.027 176.600 0.146 0.000 1.038 167 K CA 0.389 56.734 56.287 0.098 0.000 0.986 167 K CB 0.187 32.683 32.500 -0.006 0.000 0.782 167 K HN 0.124 nan 8.250 nan 0.000 0.485 168 c N 2.620 121.306 118.600 0.143 0.000 3.424 168 c HA 0.116 4.686 4.570 -0.001 0.000 0.577 168 c C 1.296 175.485 174.090 0.166 0.000 1.086 168 c CA -0.829 55.567 56.329 0.112 0.000 1.153 168 c CB -2.372 40.173 42.510 0.058 0.000 1.411 168 c HN 0.344 nan 8.230 nan 0.000 0.636 169 Y N 1.778 122.049 120.300 -0.048 0.000 2.070 169 Y HA 0.055 4.605 4.550 -0.001 0.000 0.280 169 Y C 1.930 177.769 175.900 -0.102 0.000 1.148 169 Y CA 1.795 59.854 58.100 -0.069 0.000 1.125 169 Y CB -0.795 37.630 38.460 -0.057 0.000 0.975 169 Y HN 0.520 nan 8.280 nan 0.000 0.492 170 G N -2.900 105.955 108.800 0.091 0.000 3.140 170 G HA2 0.378 4.338 3.960 -0.001 0.000 0.271 170 G HA3 0.378 4.338 3.960 -0.001 0.000 0.271 170 G C -2.115 172.781 174.900 -0.006 0.000 1.370 170 G CA -1.139 43.953 45.100 -0.014 0.000 1.014 170 G HN -0.178 nan 8.290 nan 0.000 0.541 171 P HA -0.162 nan 4.420 nan 0.000 0.215 171 P C 2.198 179.497 177.300 -0.002 0.000 1.163 171 P CA 2.404 65.499 63.100 -0.008 0.000 0.894 171 P CB 0.125 31.820 31.700 -0.008 0.000 0.791 172 S N -0.179 115.518 115.700 -0.004 0.000 2.359 172 S HA -0.223 4.247 4.470 -0.001 0.000 0.223 172 S C 2.121 176.717 174.600 -0.007 0.000 1.039 172 S CA 1.689 59.885 58.200 -0.006 0.000 1.042 172 S CB -1.395 61.798 63.200 -0.011 0.000 0.915 172 S HN 0.189 nan 8.310 nan 0.000 0.439 173 A N 1.402 124.219 122.820 -0.006 0.000 1.929 173 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 173 A C 2.331 179.919 177.584 0.006 0.000 1.176 173 A CA 1.771 53.803 52.037 -0.009 0.000 0.628 173 A CB -1.271 17.719 19.000 -0.016 0.000 0.816 173 A HN 0.489 nan 8.150 nan 0.000 0.444 174 T N 0.520 115.083 114.554 0.015 0.000 2.746 174 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 174 T C 2.167 176.874 174.700 0.012 0.000 1.039 174 T CA 1.767 63.877 62.100 0.017 0.000 1.142 174 T CB -0.341 68.537 68.868 0.016 0.000 0.866 174 T HN 0.509 nan 8.240 nan 0.000 0.444 175 S N 1.207 116.911 115.700 0.007 0.000 2.399 175 S HA -0.078 4.392 4.470 -0.001 0.000 0.231 175 S C 2.019 176.621 174.600 0.003 0.000 1.022 175 S CA 0.905 59.108 58.200 0.005 0.000 0.983 175 S CB -0.175 63.026 63.200 0.003 0.000 0.803 175 S HN 0.596 nan 8.310 nan 0.000 0.480 176 E N 0.760 120.961 120.200 0.001 0.000 2.042 176 E HA 0.011 4.361 4.350 -0.001 0.000 0.189 176 E C 1.846 178.447 176.600 0.001 0.000 0.974 176 E CA 0.768 57.167 56.400 -0.002 0.000 0.806 176 E CB 0.027 29.722 29.700 -0.008 0.000 0.769 176 E HN 0.232 nan 8.360 nan 0.000 0.451 177 K N -0.517 119.886 120.400 0.005 0.000 2.262 177 K HA 0.099 4.419 4.320 -0.001 0.000 0.200 177 K C 0.365 176.979 176.600 0.022 0.000 1.049 177 K CA 0.409 56.703 56.287 0.012 0.000 0.979 177 K CB 0.703 33.211 32.500 0.013 0.000 0.773 177 K HN 0.032 nan 8.250 nan 0.000 0.474 178 c N 1.205 119.819 118.600 0.023 0.000 3.465 178 c HA 0.321 4.891 4.570 -0.001 0.000 0.193 178 c C -2.014 172.089 174.090 0.022 0.000 1.515 178 c CA -1.409 54.938 56.329 0.029 0.000 1.340 178 c CB 0.518 43.049 42.510 0.036 0.000 1.928 178 c HN 0.219 nan 8.230 nan 0.000 0.510 179 P HA -0.126 nan 4.420 nan 0.000 0.216 179 P C 1.792 179.101 177.300 0.014 0.000 1.153 179 P CA 1.958 65.065 63.100 0.012 0.000 0.858 179 P CB 0.135 31.839 31.700 0.008 0.000 0.789 180 G N -1.161 107.649 108.800 0.017 0.000 2.498 180 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.219 180 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.219 180 G C 1.128 176.040 174.900 0.021 0.000 1.119 180 G CA 0.811 45.922 45.100 0.018 0.000 0.766 180 G HN 0.365 nan 8.290 nan 0.000 0.552 181 N N -0.058 118.657 118.700 0.025 0.000 2.254 181 N HA 0.333 5.073 4.740 -0.001 0.000 0.190 181 N C 0.866 176.389 175.510 0.023 0.000 1.107 181 N CA 0.017 53.083 53.050 0.028 0.000 0.869 181 N CB 0.523 39.031 38.487 0.036 0.000 0.983 181 N HN 0.258 nan 8.380 nan 0.000 0.487 182 A N 0.985 123.816 122.820 0.019 0.000 2.524 182 A HA 0.036 4.356 4.320 -0.001 0.000 0.250 182 A C 1.279 178.873 177.584 0.017 0.000 1.078 182 A CA -0.215 51.831 52.037 0.016 0.000 0.761 182 A CB 0.079 19.086 19.000 0.012 0.000 1.012 182 A HN 0.278 nan 8.150 nan 0.000 0.500 183 L N 2.865 124.100 121.223 0.019 0.000 1.990 183 L HA -0.247 4.093 4.340 -0.001 0.000 0.213 183 L C 2.577 179.458 176.870 0.019 0.000 1.072 183 L CA 2.879 57.734 54.840 0.024 0.000 0.755 183 L CB -0.677 41.402 42.059 0.033 0.000 0.889 183 L HN 0.903 nan 8.230 nan 0.000 0.432 184 E N -0.896 119.313 120.200 0.016 0.000 2.273 184 E HA -0.268 4.082 4.350 -0.001 0.000 0.198 184 E C 1.280 177.884 176.600 0.007 0.000 1.002 184 E CA 1.483 57.889 56.400 0.010 0.000 0.828 184 E CB -0.453 29.252 29.700 0.009 0.000 0.747 184 E HN 0.504 nan 8.360 nan 0.000 0.491 185 K N 0.046 120.451 120.400 0.008 0.000 2.493 185 K HA 0.161 4.481 4.320 -0.001 0.000 0.207 185 K C 0.597 177.201 176.600 0.006 0.000 1.033 185 K CA 0.353 56.643 56.287 0.006 0.000 1.161 185 K CB 0.851 33.355 32.500 0.006 0.000 0.873 185 K HN 0.332 nan 8.250 nan 0.000 0.491 186 G N 1.085 109.889 108.800 0.007 0.000 2.162 186 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 186 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 186 G C 0.452 175.357 174.900 0.009 0.000 0.976 186 G CA 0.052 45.156 45.100 0.006 0.000 0.655 186 G HN 0.516 nan 8.290 nan 0.000 0.533 187 G N -0.869 107.939 108.800 0.013 0.000 2.588 187 G HA2 0.529 4.489 3.960 -0.001 0.000 0.281 187 G HA3 0.529 4.489 3.960 -0.001 0.000 0.281 187 G C 0.856 175.769 174.900 0.022 0.000 1.236 187 G CA 0.176 45.286 45.100 0.016 0.000 0.969 187 G HN 0.327 nan 8.290 nan 0.000 0.504 188 K N -0.478 119.937 120.400 0.026 0.000 2.288 188 K HA 0.304 4.623 4.320 -0.001 0.000 0.201 188 K C 1.168 177.791 176.600 0.039 0.000 1.048 188 K CA 0.896 57.203 56.287 0.034 0.000 0.956 188 K CB -0.001 32.523 32.500 0.039 0.000 0.746 188 K HN 0.953 nan 8.250 nan 0.000 0.461 189 G N 0.254 109.072 108.800 0.031 0.000 2.408 189 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.682 189 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.682 189 G C -0.488 174.418 174.900 0.010 0.000 1.303 189 G CA -0.531 44.582 45.100 0.022 0.000 0.966 189 G HN 0.152 nan 8.290 nan 0.000 0.560 190 S N -0.946 114.749 115.700 -0.009 0.000 2.641 190 S HA 0.571 5.041 4.470 -0.001 0.000 0.261 190 S C 1.841 176.413 174.600 -0.047 0.000 1.257 190 S CA 0.043 58.231 58.200 -0.020 0.000 0.983 190 S CB 0.787 63.966 63.200 -0.034 0.000 0.990 190 S HN 0.824 nan 8.310 nan 0.000 0.572 191 I N 0.898 121.430 120.570 -0.064 0.000 2.127 191 I HA -0.208 3.962 4.170 -0.001 0.000 0.241 191 I C 2.704 178.729 176.117 -0.154 0.000 1.075 191 I CA 1.695 62.929 61.300 -0.111 0.000 1.334 191 I CB -1.074 36.830 38.000 -0.160 0.000 1.040 191 I HN 0.718 nan 8.210 nan 0.000 0.405 192 T N 0.031 114.455 114.554 -0.217 0.000 2.746 192 T HA -0.182 4.168 4.350 -0.001 0.000 0.267 192 T C 1.730 176.269 174.700 -0.268 0.000 1.039 192 T CA 1.378 63.273 62.100 -0.341 0.000 1.142 192 T CB -0.306 68.223 68.868 -0.564 0.000 0.866 192 T HN 0.413 nan 8.240 nan 0.000 0.444 193 E N 1.140 121.231 120.200 -0.182 0.000 2.051 193 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 193 E C 2.532 179.098 176.600 -0.057 0.000 0.991 193 E CA 1.004 57.339 56.400 -0.110 0.000 0.799 193 E CB -0.151 29.519 29.700 -0.051 0.000 0.748 193 E HN 0.561 nan 8.360 nan 0.000 0.449 194 Q N 0.463 120.240 119.800 -0.039 0.000 2.170 194 Q HA -0.134 4.206 4.340 -0.001 0.000 0.203 194 Q C 2.394 178.394 176.000 -0.001 0.000 0.976 194 Q CA 0.770 56.574 55.803 0.002 0.000 0.858 194 Q CB -0.102 28.647 28.738 0.018 0.000 0.907 194 Q HN 0.327 nan 8.270 nan 0.000 0.433 195 L N 0.191 121.389 121.223 -0.042 0.000 2.056 195 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 195 L C 1.881 178.762 176.870 0.018 0.000 1.078 195 L CA 0.919 55.747 54.840 -0.019 0.000 0.749 195 L CB -0.082 41.948 42.059 -0.048 0.000 0.901 195 L HN 0.182 nan 8.230 nan 0.000 0.433 196 L N 0.545 121.746 121.223 -0.037 0.000 2.083 196 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 196 L C 2.359 179.295 176.870 0.110 0.000 1.083 196 L CA 1.492 56.321 54.840 -0.019 0.000 0.752 196 L CB -1.190 40.782 42.059 -0.144 0.000 0.899 196 L HN 0.368 nan 8.230 nan 0.000 0.433 197 N N -0.494 118.244 118.700 0.063 0.000 2.171 197 N HA -0.073 4.666 4.740 -0.001 0.000 0.184 197 N C 1.868 177.436 175.510 0.096 0.000 1.021 197 N CA 1.349 54.450 53.050 0.086 0.000 0.854 197 N CB -0.265 38.269 38.487 0.079 0.000 0.994 197 N HN 0.333 nan 8.380 nan 0.000 0.426 198 A N 0.832 123.707 122.820 0.091 0.000 2.024 198 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 198 A C 0.936 178.578 177.584 0.098 0.000 1.164 198 A CA 0.540 52.630 52.037 0.088 0.000 0.643 198 A CB -0.482 18.563 19.000 0.075 0.000 0.806 198 A HN 0.388 nan 8.150 nan 0.000 0.451 199 R N -1.485 119.104 120.500 0.148 0.000 3.022 199 R HA -0.179 4.161 4.340 -0.001 0.000 0.248 199 R C 0.163 176.509 176.300 0.078 0.000 0.874 199 R CA 0.093 56.268 56.100 0.125 0.000 0.626 199 R CB -1.748 28.556 30.300 0.008 0.000 1.255 199 R HN 0.779 nan 8.270 nan 0.000 0.496 200 A N 1.528 124.419 122.820 0.118 0.000 2.332 200 A HA 0.164 4.484 4.320 -0.001 0.000 0.258 200 A C 0.742 178.366 177.584 0.067 0.000 1.087 200 A CA 0.142 52.238 52.037 0.097 0.000 0.802 200 A CB 0.380 19.450 19.000 0.117 0.000 1.042 200 A HN 0.589 nan 8.150 nan 0.000 0.489 201 D N -0.807 119.619 120.400 0.044 0.000 2.149 201 D HA 0.113 4.753 4.640 -0.001 0.000 0.201 201 D C -0.114 176.195 176.300 0.014 0.000 0.972 201 D CA 1.280 55.283 54.000 0.005 0.000 0.835 201 D CB 0.056 40.852 40.800 -0.006 0.000 0.966 201 D HN 0.181 nan 8.370 nan 0.000 0.476 202 V N 0.641 120.571 119.914 0.027 0.000 2.482 202 V HA 0.369 4.488 4.120 -0.001 0.000 0.295 202 V C -0.566 175.554 176.094 0.043 0.000 1.026 202 V CA -0.658 61.654 62.300 0.021 0.000 0.856 202 V CB 1.966 33.773 31.823 -0.026 0.000 1.001 202 V HN -0.076 nan 8.190 nan 0.000 0.424 203 T N 6.788 121.372 114.554 0.050 0.000 2.840 203 T HA 0.751 5.101 4.350 -0.001 0.000 0.287 203 T C -0.665 174.040 174.700 0.009 0.000 0.991 203 T CA -0.355 61.770 62.100 0.041 0.000 0.964 203 T CB 1.057 69.953 68.868 0.047 0.000 0.954 203 T HN 0.384 nan 8.240 nan 0.000 0.438 204 L N 2.562 123.808 121.223 0.039 0.000 2.436 204 L HA 0.886 5.226 4.340 -0.001 0.000 0.268 204 L C 0.465 177.412 176.870 0.128 0.000 0.974 204 L CA -0.642 54.263 54.840 0.109 0.000 0.826 204 L CB 2.092 44.282 42.059 0.218 0.000 1.291 204 L HN 0.912 nan 8.230 nan 0.000 0.406 205 G N 1.254 110.132 108.800 0.130 0.000 2.356 205 G HA2 0.516 4.476 3.960 -0.001 0.000 0.281 205 G HA3 0.516 4.476 3.960 -0.001 0.000 0.281 205 G C -1.085 173.877 174.900 0.103 0.000 1.246 205 G CA 0.083 45.265 45.100 0.136 0.000 0.889 205 G HN 0.790 nan 8.290 nan 0.000 0.486 206 G N -2.423 106.420 108.800 0.071 0.000 2.828 206 G HA2 0.647 4.606 3.960 -0.001 0.000 0.244 206 G HA3 0.647 4.606 3.960 -0.001 0.000 0.244 206 G C 0.955 175.878 174.900 0.038 0.000 1.365 206 G CA 0.494 45.626 45.100 0.053 0.000 1.041 206 G HN 2.342 nan 8.290 nan 0.000 0.560 207 G N -2.131 106.710 108.800 0.068 0.000 2.144 207 G HA2 0.116 4.076 3.960 -0.001 0.000 0.218 207 G HA3 0.116 4.076 3.960 -0.001 0.000 0.218 207 G C 1.269 176.294 174.900 0.209 0.000 0.988 207 G CA 1.076 46.254 45.100 0.130 0.000 0.659 207 G HN 1.657 nan 8.290 nan 0.000 0.522 208 A N 0.143 123.010 122.820 0.079 0.000 2.024 208 A HA 0.017 4.337 4.320 -0.001 0.000 0.220 208 A C 2.110 179.792 177.584 0.164 0.000 1.164 208 A CA 2.499 54.557 52.037 0.034 0.000 0.643 208 A CB -0.369 18.582 19.000 -0.082 0.000 0.806 208 A HN 0.692 nan 8.150 nan 0.000 0.451 209 K N -0.721 119.762 120.400 0.138 0.000 2.020 209 K HA -0.174 4.145 4.320 -0.001 0.000 0.212 209 K C 1.881 178.557 176.600 0.126 0.000 1.050 209 K CA 2.054 58.408 56.287 0.112 0.000 0.929 209 K CB -0.421 32.134 32.500 0.092 0.000 0.714 209 K HN 0.419 nan 8.250 nan 0.000 0.443 210 T N 0.563 115.204 114.554 0.144 0.000 2.881 210 T HA -0.083 4.266 4.350 -0.001 0.000 0.270 210 T C 1.259 175.939 174.700 -0.033 0.000 1.068 210 T CA 1.004 63.132 62.100 0.046 0.000 1.131 210 T CB -0.252 68.627 68.868 0.019 0.000 0.871 210 T HN 0.169 nan 8.240 nan 0.000 0.479 211 F N 1.456 121.382 119.950 -0.041 0.000 2.546 211 F HA 0.134 4.661 4.527 -0.001 0.000 0.298 211 F C 2.329 178.099 175.800 -0.049 0.000 1.120 211 F CA 0.161 58.120 58.000 -0.068 0.000 1.456 211 F CB -0.477 38.461 39.000 -0.103 0.000 1.088 211 F HN 0.154 nan 8.300 nan 0.000 0.572 212 A N -0.731 122.157 122.820 0.114 0.000 2.119 212 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 212 A C 1.096 178.697 177.584 0.028 0.000 1.152 212 A CA 0.192 52.266 52.037 0.061 0.000 0.708 212 A CB -0.481 18.549 19.000 0.050 0.000 0.805 212 A HN 0.286 nan 8.150 nan 0.000 0.460 213 E N 0.771 120.974 120.200 0.005 0.000 2.408 213 E HA 0.282 4.631 4.350 -0.001 0.000 0.259 213 E C -0.058 176.539 176.600 -0.005 0.000 1.110 213 E CA 0.422 56.818 56.400 -0.007 0.000 0.929 213 E CB 0.487 30.172 29.700 -0.024 0.000 0.971 213 E HN 0.443 nan 8.360 nan 0.000 0.438 214 T N -1.470 113.088 114.554 0.006 0.000 2.859 214 T HA 0.578 4.928 4.350 -0.001 0.000 0.281 214 T C -0.096 174.617 174.700 0.023 0.000 1.005 214 T CA -1.135 60.978 62.100 0.021 0.000 1.025 214 T CB 1.602 70.487 68.868 0.027 0.000 0.977 214 T HN 0.479 nan 8.240 nan 0.000 0.458 215 A N 2.555 125.402 122.820 0.045 0.000 2.488 215 A HA 0.433 4.753 4.320 -0.001 0.000 0.249 215 A C 1.610 179.222 177.584 0.047 0.000 1.083 215 A CA -0.055 52.015 52.037 0.056 0.000 0.768 215 A CB -0.231 18.838 19.000 0.116 0.000 1.017 215 A HN 1.135 nan 8.150 nan 0.000 0.496 216 T N -0.452 114.122 114.554 0.033 0.000 3.085 216 T HA 0.444 4.794 4.350 -0.001 0.000 0.263 216 T C 0.615 175.330 174.700 0.025 0.000 1.127 216 T CA 0.969 63.083 62.100 0.024 0.000 1.103 216 T CB -0.315 68.563 68.868 0.016 0.000 0.921 216 T HN 1.749 nan 8.240 nan 0.000 0.510 217 A N -0.860 121.981 122.820 0.036 0.000 2.515 217 A HA 0.789 5.108 4.320 -0.001 0.000 0.299 217 A C 0.390 177.997 177.584 0.039 0.000 1.179 217 A CA -0.244 51.809 52.037 0.026 0.000 0.656 217 A CB 0.593 19.604 19.000 0.017 0.000 1.306 217 A HN 1.485 nan 8.150 nan 0.000 0.459 218 G N -0.596 108.205 108.800 0.002 0.000 2.681 218 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.220 218 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.220 218 G C 0.389 175.208 174.900 -0.135 0.000 1.353 218 G CA 0.602 45.681 45.100 -0.034 0.000 0.872 218 G HN 1.012 nan 8.290 nan 0.000 0.557 219 E N -0.669 119.319 120.200 -0.353 0.000 2.085 219 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 219 E C 1.391 177.633 176.600 -0.596 0.000 0.994 219 E CA 1.999 57.985 56.400 -0.690 0.000 0.801 219 E CB -0.011 28.805 29.700 -1.475 0.000 0.743 219 E HN 0.558 nan 8.360 nan 0.000 0.453 220 W N 2.164 123.470 121.300 0.010 0.000 3.269 220 W HA 0.179 4.839 4.660 -0.001 0.000 0.413 220 W C 0.463 176.985 176.519 0.005 0.000 1.057 220 W CA -0.531 56.821 57.345 0.010 0.000 1.953 220 W CB -0.575 28.895 29.460 0.016 0.000 1.053 220 W HN 0.130 nan 8.180 nan 0.000 0.753 221 Q N 0.465 120.325 119.800 0.100 0.000 2.315 221 Q HA 0.261 4.600 4.340 -0.001 0.000 0.289 221 Q C 1.433 177.475 176.000 0.069 0.000 1.044 221 Q CA 2.020 57.865 55.803 0.071 0.000 0.920 221 Q CB 0.605 29.355 28.738 0.020 0.000 1.214 221 Q HN 0.444 nan 8.270 nan 0.000 0.392 222 G N 2.856 111.695 108.800 0.064 0.000 2.284 222 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.247 222 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.247 222 G C -0.287 174.654 174.900 0.068 0.000 1.012 222 G CA 0.418 45.550 45.100 0.054 0.000 0.618 222 G HN 0.551 nan 8.290 nan 0.000 0.521 223 K N 1.625 122.089 120.400 0.106 0.000 2.087 223 K HA 0.643 4.962 4.320 -0.001 0.000 0.255 223 K C 0.874 177.521 176.600 0.078 0.000 0.988 223 K CA 0.280 56.632 56.287 0.108 0.000 0.915 223 K CB 0.981 33.587 32.500 0.178 0.000 1.043 223 K HN 0.399 nan 8.250 nan 0.000 0.457 224 T N -1.170 113.416 114.554 0.053 0.000 2.904 224 T HA 0.210 4.560 4.350 -0.001 0.000 0.290 224 T C 1.411 176.121 174.700 0.018 0.000 1.018 224 T CA -0.654 61.466 62.100 0.034 0.000 1.075 224 T CB 0.334 69.223 68.868 0.036 0.000 0.986 224 T HN 0.416 nan 8.240 nan 0.000 0.523 225 L N 0.179 121.397 121.223 -0.008 0.000 2.187 225 L HA -0.079 4.261 4.340 -0.001 0.000 0.213 225 L C 3.101 180.004 176.870 0.055 0.000 1.100 225 L CA 1.252 56.060 54.840 -0.052 0.000 0.765 225 L CB -0.675 41.254 42.059 -0.216 0.000 0.904 225 L HN 0.768 nan 8.230 nan 0.000 0.437 226 R N 0.625 121.195 120.500 0.117 0.000 2.062 226 R HA -0.160 4.180 4.340 -0.001 0.000 0.231 226 R C 2.208 178.504 176.300 -0.006 0.000 1.136 226 R CA 1.536 57.685 56.100 0.081 0.000 0.948 226 R CB -0.040 30.290 30.300 0.049 0.000 0.845 226 R HN 0.395 nan 8.270 nan 0.000 0.430 227 E N 0.157 120.357 120.200 0.000 0.000 2.085 227 E HA -0.292 4.058 4.350 -0.001 0.000 0.194 227 E C 2.064 178.632 176.600 -0.053 0.000 0.994 227 E CA 1.427 57.826 56.400 -0.002 0.000 0.801 227 E CB -0.089 29.632 29.700 0.035 0.000 0.743 227 E HN 0.431 nan 8.360 nan 0.000 0.453 228 Q N 0.721 120.447 119.800 -0.124 0.000 2.061 228 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 228 Q C 2.192 177.974 176.000 -0.363 0.000 0.984 228 Q CA 1.737 57.296 55.803 -0.406 0.000 0.846 228 Q CB -0.200 28.256 28.738 -0.470 0.000 0.902 228 Q HN 0.240 nan 8.270 nan 0.000 0.421 229 A N 0.575 123.263 122.820 -0.221 0.000 1.892 229 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 229 A C 1.969 179.564 177.584 0.019 0.000 1.188 229 A CA 1.992 53.927 52.037 -0.170 0.000 0.631 229 A CB -0.738 18.086 19.000 -0.294 0.000 0.822 229 A HN 0.622 nan 8.150 nan 0.000 0.447 230 Q N -0.748 119.037 119.800 -0.024 0.000 2.020 230 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 230 Q C 2.439 178.456 176.000 0.029 0.000 0.982 230 Q CA 1.529 57.342 55.803 0.017 0.000 0.838 230 Q CB -0.440 28.299 28.738 0.001 0.000 0.899 230 Q HN 0.674 nan 8.270 nan 0.000 0.423 231 A N 1.195 124.016 122.820 0.002 0.000 1.978 231 A HA -0.176 4.143 4.320 -0.001 0.000 0.220 231 A C 1.894 179.507 177.584 0.049 0.000 1.170 231 A CA 1.167 53.234 52.037 0.050 0.000 0.636 231 A CB -0.282 18.780 19.000 0.104 0.000 0.810 231 A HN 0.143 nan 8.150 nan 0.000 0.448 232 R N -1.427 119.053 120.500 -0.033 0.000 2.276 232 R HA 0.081 4.420 4.340 -0.001 0.000 0.203 232 R C 1.385 177.689 176.300 0.006 0.000 1.017 232 R CA 0.916 57.015 56.100 -0.002 0.000 1.010 232 R CB -0.543 29.758 30.300 0.003 0.000 0.900 232 R HN 0.901 nan 8.270 nan 0.000 0.469 233 G N -0.294 108.524 108.800 0.030 0.000 2.192 233 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.193 233 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.193 233 G C -0.260 174.597 174.900 -0.072 0.000 0.999 233 G CA -0.525 44.551 45.100 -0.040 0.000 0.659 233 G HN 0.236 nan 8.290 nan 0.000 0.503 234 Y N 1.460 121.725 120.300 -0.059 0.000 2.397 234 Y HA 0.441 4.990 4.550 -0.001 0.000 0.335 234 Y C 1.294 177.154 175.900 -0.067 0.000 1.213 234 Y CA 0.398 58.459 58.100 -0.065 0.000 1.391 234 Y CB 0.587 38.998 38.460 -0.082 0.000 1.293 234 Y HN 0.201 nan 8.280 nan 0.000 0.557 235 Q N 3.084 122.945 119.800 0.102 0.000 2.360 235 Q HA 0.343 4.683 4.340 -0.001 0.000 0.254 235 Q C -1.406 174.592 176.000 -0.003 0.000 0.975 235 Q CA -0.702 55.117 55.803 0.028 0.000 0.912 235 Q CB 0.961 29.701 28.738 0.004 0.000 1.212 235 Q HN 0.401 nan 8.270 nan 0.000 0.452 236 L N 3.018 124.215 121.223 -0.045 0.000 2.292 236 L HA 0.445 4.785 4.340 -0.001 0.000 0.284 236 L C -0.512 176.283 176.870 -0.125 0.000 1.065 236 L CA -0.290 54.476 54.840 -0.124 0.000 0.806 236 L CB 1.621 43.590 42.059 -0.150 0.000 1.175 236 L HN 0.356 nan 8.230 nan 0.000 0.431 237 V N 1.897 121.695 119.914 -0.194 0.000 2.789 237 V HA 0.457 4.577 4.120 -0.001 0.000 0.311 237 V C 0.046 175.954 176.094 -0.311 0.000 1.073 237 V CA -0.324 61.883 62.300 -0.156 0.000 0.921 237 V CB 2.155 33.939 31.823 -0.065 0.000 1.009 237 V HN 0.820 nan 8.190 nan 0.000 0.426 238 S N 1.787 117.395 115.700 -0.153 0.000 2.733 238 S HA 0.278 4.747 4.470 -0.001 0.000 0.247 238 S C -0.318 174.403 174.600 0.203 0.000 1.043 238 S CA -0.280 57.838 58.200 -0.137 0.000 1.066 238 S CB 0.156 63.300 63.200 -0.094 0.000 1.045 238 S HN 1.022 nan 8.310 nan 0.000 0.586 239 D N -0.696 119.894 120.400 0.317 0.000 2.599 239 D HA 0.664 5.304 4.640 -0.001 0.000 0.252 239 D C 0.701 177.125 176.300 0.207 0.000 1.232 239 D CA -0.451 53.721 54.000 0.287 0.000 0.819 239 D CB 0.618 41.489 40.800 0.118 0.000 1.401 239 D HN -0.126 nan 8.370 nan 0.000 0.429 240 A N 0.688 123.523 122.820 0.024 0.000 1.908 240 A HA 0.063 4.382 4.320 -0.001 0.000 0.218 240 A C 2.175 179.761 177.584 0.003 0.000 1.181 240 A CA 2.717 54.724 52.037 -0.049 0.000 0.627 240 A CB -1.377 17.561 19.000 -0.103 0.000 0.818 240 A HN 0.805 nan 8.150 nan 0.000 0.445 241 A N 0.360 123.189 122.820 0.015 0.000 1.845 241 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 241 A C 2.517 180.116 177.584 0.024 0.000 1.195 241 A CA 2.617 54.662 52.037 0.013 0.000 0.616 241 A CB -1.189 17.818 19.000 0.012 0.000 0.832 241 A HN 0.988 nan 8.150 nan 0.000 0.443 242 S N -0.201 115.524 115.700 0.042 0.000 2.399 242 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 242 S C 1.787 176.417 174.600 0.050 0.000 1.022 242 S CA 1.434 59.657 58.200 0.038 0.000 0.983 242 S CB -0.626 62.594 63.200 0.034 0.000 0.803 242 S HN 0.447 nan 8.310 nan 0.000 0.480 243 L N 2.831 124.107 121.223 0.089 0.000 2.056 243 L HA 0.011 4.351 4.340 -0.001 0.000 0.207 243 L C 1.812 178.702 176.870 0.033 0.000 1.078 243 L CA 1.727 56.624 54.840 0.094 0.000 0.749 243 L CB -1.029 41.123 42.059 0.154 0.000 0.901 243 L HN 0.163 nan 8.230 nan 0.000 0.433 244 N N -0.618 118.089 118.700 0.013 0.000 2.223 244 N HA -0.123 4.616 4.740 -0.001 0.000 0.185 244 N C 1.769 177.277 175.510 -0.003 0.000 1.016 244 N CA 1.389 54.436 53.050 -0.005 0.000 0.863 244 N CB -0.321 38.159 38.487 -0.012 0.000 0.983 244 N HN 0.369 nan 8.380 nan 0.000 0.429 245 S N 0.432 116.134 115.700 0.004 0.000 2.442 245 S HA -0.008 4.461 4.470 -0.001 0.000 0.236 245 S C 0.982 175.581 174.600 -0.002 0.000 1.007 245 S CA 0.128 58.328 58.200 0.001 0.000 0.965 245 S CB 0.051 63.254 63.200 0.004 0.000 0.773 245 S HN 0.039 nan 8.310 nan 0.000 0.504 246 V N 3.208 123.121 119.914 -0.001 0.000 2.529 246 V HA 0.082 4.201 4.120 -0.001 0.000 0.292 246 V C 1.460 177.546 176.094 -0.015 0.000 1.028 246 V CA 0.833 63.129 62.300 -0.007 0.000 1.074 246 V CB 0.920 32.741 31.823 -0.003 0.000 0.958 246 V HN 0.579 nan 8.190 nan 0.000 0.481 247 T N 1.027 115.571 114.554 -0.016 0.000 2.964 247 T HA 0.314 4.664 4.350 -0.001 0.000 0.249 247 T C 0.325 175.010 174.700 -0.024 0.000 1.000 247 T CA -0.183 61.906 62.100 -0.019 0.000 0.992 247 T CB 0.388 69.248 68.868 -0.013 0.000 1.087 247 T HN 0.621 nan 8.240 nan 0.000 0.489 248 E N 0.513 120.699 120.200 -0.024 0.000 2.293 248 E HA 0.713 5.063 4.350 -0.001 0.000 0.270 248 E C -1.619 174.961 176.600 -0.034 0.000 0.879 248 E CA -1.146 55.237 56.400 -0.029 0.000 0.756 248 E CB 2.439 32.126 29.700 -0.023 0.000 1.208 248 E HN 0.361 nan 8.360 nan 0.000 0.428 249 A N 2.958 125.753 122.820 -0.041 0.000 2.402 249 A HA 0.660 4.979 4.320 -0.001 0.000 0.291 249 A C -1.104 176.452 177.584 -0.046 0.000 1.051 249 A CA -0.752 51.258 52.037 -0.044 0.000 0.716 249 A CB 0.486 19.458 19.000 -0.046 0.000 1.223 249 A HN 0.729 nan 8.150 nan 0.000 0.425 250 N N 0.743 119.412 118.700 -0.052 0.000 3.344 250 N HA 0.294 5.034 4.740 -0.001 0.000 0.296 250 N C 0.242 175.709 175.510 -0.071 0.000 1.571 250 N CA -0.726 52.296 53.050 -0.047 0.000 0.844 250 N CB 0.376 38.842 38.487 -0.034 0.000 1.718 250 N HN 0.150 nan 8.380 nan 0.000 0.589 251 Q N -0.591 119.174 119.800 -0.058 0.000 2.291 251 Q HA -0.016 4.324 4.340 -0.001 0.000 0.205 251 Q C 0.773 176.712 176.000 -0.101 0.000 0.970 251 Q CA 1.397 57.155 55.803 -0.076 0.000 0.876 251 Q CB -0.125 28.588 28.738 -0.040 0.000 0.935 251 Q HN 0.566 nan 8.270 nan 0.000 0.455 252 Q N -0.078 119.674 119.800 -0.081 0.000 2.250 252 Q HA 0.065 4.405 4.340 -0.001 0.000 0.200 252 Q C 0.326 176.265 176.000 -0.103 0.000 0.941 252 Q CA 0.720 56.477 55.803 -0.076 0.000 0.872 252 Q CB 0.493 29.204 28.738 -0.045 0.000 0.965 252 Q HN 0.186 nan 8.270 nan 0.000 0.480 253 K N 1.319 121.655 120.400 -0.108 0.000 3.029 253 K HA 0.277 4.596 4.320 -0.001 0.000 0.169 253 K C -2.616 173.907 176.600 -0.127 0.000 1.090 253 K CA -1.386 54.836 56.287 -0.108 0.000 0.883 253 K CB 1.890 34.354 32.500 -0.060 0.000 1.080 253 K HN 0.014 nan 8.250 nan 0.000 0.613 254 P HA 0.009 nan 4.420 nan 0.000 0.271 254 P C -0.638 176.633 177.300 -0.049 0.000 1.218 254 P CA -0.592 62.382 63.100 -0.209 0.000 0.780 254 P CB 0.977 32.370 31.700 -0.512 0.000 0.901 255 L N 4.240 125.483 121.223 0.034 0.000 2.307 255 L HA 0.495 4.834 4.340 -0.001 0.000 0.282 255 L C -0.788 176.145 176.870 0.104 0.000 1.051 255 L CA -0.574 54.303 54.840 0.061 0.000 0.804 255 L CB 0.716 42.782 42.059 0.013 0.000 1.197 255 L HN 0.216 nan 8.230 nan 0.000 0.431 256 L N 5.018 126.261 121.223 0.034 0.000 2.471 256 L HA 0.696 5.036 4.340 -0.001 0.000 0.263 256 L C -0.260 176.449 176.870 -0.269 0.000 0.985 256 L CA -0.022 54.755 54.840 -0.105 0.000 0.868 256 L CB 1.338 43.278 42.059 -0.198 0.000 1.203 256 L HN 0.667 nan 8.230 nan 0.000 0.429 257 G N 5.767 114.373 108.800 -0.322 0.000 2.356 257 G HA2 0.531 4.491 3.960 -0.001 0.000 0.312 257 G HA3 0.531 4.491 3.960 -0.001 0.000 0.312 257 G C -0.824 173.496 174.900 -0.967 0.000 1.096 257 G CA -0.384 44.287 45.100 -0.715 0.000 0.950 257 G HN 0.520 nan 8.290 nan 0.000 0.428 258 L N 3.306 123.948 121.223 -0.968 0.000 2.313 258 L HA 0.328 4.668 4.340 -0.001 0.000 0.273 258 L C -0.116 176.372 176.870 -0.637 0.000 1.028 258 L CA -0.652 53.777 54.840 -0.685 0.000 0.871 258 L CB 0.750 42.461 42.059 -0.580 0.000 1.242 258 L HN 0.549 nan 8.230 nan 0.000 0.434 259 F N 1.550 121.448 119.950 -0.086 0.000 2.693 259 F HA 0.497 5.024 4.527 -0.000 0.000 0.303 259 F C 1.027 176.802 175.800 -0.041 0.000 1.097 259 F CA -0.324 57.641 58.000 -0.059 0.000 1.330 259 F CB 0.283 39.253 39.000 -0.050 0.000 1.067 259 F HN 0.431 nan 8.300 nan 0.000 0.565 260 A N -0.689 122.175 122.820 0.073 0.000 2.599 260 A HA 0.406 4.725 4.320 -0.001 0.000 0.294 260 A C -0.265 177.337 177.584 0.031 0.000 1.055 260 A CA -0.703 51.370 52.037 0.060 0.000 0.683 260 A CB 0.212 19.261 19.000 0.082 0.000 1.278 260 A HN 0.009 nan 8.150 nan 0.000 0.412 261 D N 0.244 120.665 120.400 0.036 0.000 2.144 261 D HA 0.222 4.861 4.640 -0.001 0.000 0.200 261 D C 1.361 177.701 176.300 0.066 0.000 0.978 261 D CA 2.724 56.750 54.000 0.043 0.000 0.833 261 D CB 0.279 41.102 40.800 0.038 0.000 0.961 261 D HN 0.765 nan 8.370 nan 0.000 0.470 262 G N -1.134 107.704 108.800 0.064 0.000 3.377 262 G HA2 0.164 4.124 3.960 -0.001 0.000 0.182 262 G HA3 0.164 4.124 3.960 -0.001 0.000 0.182 262 G C -0.401 174.542 174.900 0.072 0.000 1.166 262 G CA -0.535 44.613 45.100 0.080 0.000 0.771 262 G HN -0.060 nan 8.290 nan 0.000 0.701 263 N N 0.862 119.602 118.700 0.067 0.000 2.508 263 N HA 0.226 4.965 4.740 -0.001 0.000 0.264 263 N C 0.292 175.832 175.510 0.050 0.000 1.216 263 N CA 0.134 53.218 53.050 0.058 0.000 0.943 263 N CB 0.883 39.401 38.487 0.052 0.000 1.113 263 N HN 0.291 nan 8.380 nan 0.000 0.447 264 M N 1.995 121.624 119.600 0.048 0.000 2.245 264 M HA 0.132 4.611 4.480 -0.001 0.000 0.330 264 M C -1.721 174.589 176.300 0.017 0.000 1.098 264 M CA -1.078 54.246 55.300 0.039 0.000 1.172 264 M CB -0.042 32.577 32.600 0.033 0.000 1.467 264 M HN 0.264 nan 8.290 nan 0.000 0.454 265 P HA 0.057 nan 4.420 nan 0.000 0.265 265 P C -0.663 176.633 177.300 -0.006 0.000 1.193 265 P CA -0.153 62.952 63.100 0.008 0.000 0.765 265 P CB 0.245 31.952 31.700 0.011 0.000 0.823 266 V N 4.455 124.369 119.914 0.001 0.000 2.843 266 V HA 0.012 4.132 4.120 -0.001 0.000 0.305 266 V C 2.339 178.431 176.094 -0.003 0.000 1.065 266 V CA 0.167 62.461 62.300 -0.011 0.000 1.116 266 V CB 0.299 32.127 31.823 0.010 0.000 0.968 266 V HN 0.652 nan 8.190 nan 0.000 0.487 267 R N 2.027 122.490 120.500 -0.061 0.000 2.073 267 R HA -0.028 4.312 4.340 -0.001 0.000 0.229 267 R C -0.284 176.131 176.300 0.192 0.000 1.120 267 R CA 1.017 57.076 56.100 -0.068 0.000 0.967 267 R CB 0.230 30.314 30.300 -0.360 0.000 0.862 267 R HN 0.634 nan 8.270 nan 0.000 0.436 268 W N 0.622 121.918 121.300 -0.008 0.000 2.736 268 W HA 0.443 5.102 4.660 -0.001 0.000 0.335 268 W C -0.779 175.731 176.519 -0.015 0.000 1.059 268 W CA -1.047 56.294 57.345 -0.006 0.000 1.226 268 W CB 0.700 30.153 29.460 -0.012 0.000 1.416 268 W HN -0.086 nan 8.180 nan 0.000 0.505 269 L N 2.251 123.602 121.223 0.214 0.000 2.334 269 L HA 0.985 5.324 4.340 -0.001 0.000 0.275 269 L C 0.682 177.596 176.870 0.073 0.000 1.036 269 L CA -0.583 54.321 54.840 0.108 0.000 0.807 269 L CB 1.519 43.619 42.059 0.067 0.000 1.231 269 L HN 0.541 nan 8.230 nan 0.000 0.438 270 G N 1.407 110.236 108.800 0.048 0.000 2.547 270 G HA2 0.479 4.438 3.960 -0.001 0.000 0.291 270 G HA3 0.479 4.438 3.960 -0.001 0.000 0.291 270 G C -3.164 171.747 174.900 0.019 0.000 1.471 270 G CA -0.609 44.507 45.100 0.025 0.000 0.798 270 G HN 0.303 nan 8.290 nan 0.000 0.504 271 P HA 0.266 nan 4.420 nan 0.000 0.274 271 P C -0.344 176.960 177.300 0.007 0.000 1.237 271 P CA -0.362 62.746 63.100 0.012 0.000 0.793 271 P CB 1.355 33.064 31.700 0.016 0.000 0.977 272 K N 1.004 121.403 120.400 -0.003 0.000 2.319 272 K HA 0.384 4.704 4.320 -0.001 0.000 0.265 272 K C -0.023 176.575 176.600 -0.003 0.000 1.000 272 K CA -0.539 55.733 56.287 -0.025 0.000 0.943 272 K CB 0.263 32.745 32.500 -0.030 0.000 0.950 272 K HN 0.532 nan 8.250 nan 0.000 0.485 273 A N 2.069 124.876 122.820 -0.021 0.000 2.407 273 A HA 0.299 4.618 4.320 -0.001 0.000 0.248 273 A C 0.016 177.638 177.584 0.064 0.000 1.082 273 A CA -0.026 52.047 52.037 0.061 0.000 0.785 273 A CB 0.887 19.984 19.000 0.162 0.000 1.020 273 A HN 0.782 nan 8.150 nan 0.000 0.489 274 T N -0.418 114.195 114.554 0.098 0.000 2.841 274 T HA 0.458 4.807 4.350 -0.001 0.000 0.296 274 T C -1.121 173.671 174.700 0.154 0.000 1.166 274 T CA -0.418 61.749 62.100 0.112 0.000 1.007 274 T CB 0.717 69.639 68.868 0.089 0.000 1.253 274 T HN 0.629 nan 8.240 nan 0.000 0.511 275 Y N 2.799 123.131 120.300 0.053 0.000 2.650 275 Y HA 0.201 4.750 4.550 -0.000 0.000 0.331 275 Y C 0.979 176.955 175.900 0.126 0.000 1.165 275 Y CA 0.990 59.117 58.100 0.044 0.000 1.473 275 Y CB -0.414 38.010 38.460 -0.060 0.000 1.224 275 Y HN 0.965 nan 8.280 nan 0.000 0.533 276 H N 1.745 120.485 119.070 -0.550 0.000 2.921 276 H HA -0.198 4.358 4.556 -0.000 0.000 0.281 276 H C 1.560 176.799 175.328 -0.150 0.000 1.165 276 H CA 0.552 56.359 56.048 -0.402 0.000 1.151 276 H CB -1.460 28.014 29.762 -0.480 0.000 1.311 276 H HN 0.858 nan 8.280 nan 0.000 0.361 277 G N 0.659 109.480 108.800 0.035 0.000 2.462 277 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.220 277 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.220 277 G C 1.650 176.562 174.900 0.019 0.000 1.121 277 G CA 0.819 45.944 45.100 0.042 0.000 0.758 277 G HN 0.677 nan 8.290 nan 0.000 0.559 278 N N 0.555 119.252 118.700 -0.006 0.000 2.494 278 N HA 0.025 4.765 4.740 -0.001 0.000 0.182 278 N C 1.805 177.293 175.510 -0.036 0.000 1.076 278 N CA 0.630 53.670 53.050 -0.017 0.000 0.908 278 N CB -0.071 38.397 38.487 -0.032 0.000 0.967 278 N HN 0.451 nan 8.380 nan 0.000 0.449 279 I N 0.225 120.764 120.570 -0.052 0.000 2.947 279 I HA -0.013 4.157 4.170 -0.001 0.000 0.263 279 I C 1.148 177.256 176.117 -0.015 0.000 1.130 279 I CA 0.413 61.678 61.300 -0.059 0.000 1.448 279 I CB 0.067 37.989 38.000 -0.129 0.000 1.222 279 I HN -0.166 nan 8.210 nan 0.000 0.453 280 D N 1.126 121.533 120.400 0.011 0.000 2.120 280 D HA 0.005 4.645 4.640 -0.001 0.000 0.202 280 D C 0.807 177.122 176.300 0.025 0.000 0.972 280 D CA 1.097 55.116 54.000 0.031 0.000 0.837 280 D CB 0.082 40.916 40.800 0.058 0.000 0.989 280 D HN 0.098 nan 8.370 nan 0.000 0.469 281 K N 1.022 121.437 120.400 0.025 0.000 2.106 281 K HA 0.457 4.776 4.320 -0.001 0.000 0.246 281 K C -2.294 174.315 176.600 0.016 0.000 0.987 281 K CA -1.764 54.537 56.287 0.023 0.000 0.904 281 K CB 0.482 32.999 32.500 0.029 0.000 1.071 281 K HN -0.068 nan 8.250 nan 0.000 0.453 282 P HA 0.172 nan 4.420 nan 0.000 0.276 282 P C -0.968 176.343 177.300 0.017 0.000 1.261 282 P CA -0.574 62.534 63.100 0.013 0.000 0.800 282 P CB 0.440 32.146 31.700 0.010 0.000 1.066 283 A N 0.894 123.724 122.820 0.017 0.000 2.477 283 A HA 0.305 4.624 4.320 -0.001 0.000 0.246 283 A C 0.081 177.684 177.584 0.032 0.000 1.078 283 A CA -0.056 51.998 52.037 0.028 0.000 0.770 283 A CB -0.389 18.626 19.000 0.025 0.000 1.011 283 A HN 0.354 nan 8.150 nan 0.000 0.494 284 V N 2.022 121.963 119.914 0.045 0.000 2.743 284 V HA 0.516 4.636 4.120 -0.001 0.000 0.301 284 V C 0.535 176.671 176.094 0.070 0.000 1.057 284 V CA -0.133 62.192 62.300 0.042 0.000 1.006 284 V CB 1.814 33.657 31.823 0.033 0.000 1.024 284 V HN 0.937 nan 8.190 nan 0.000 0.473 285 T N 2.688 117.268 114.554 0.044 0.000 2.840 285 T HA 0.308 4.658 4.350 -0.001 0.000 0.287 285 T C -0.284 174.412 174.700 -0.007 0.000 0.991 285 T CA -0.318 61.818 62.100 0.060 0.000 0.964 285 T CB 0.751 69.621 68.868 0.004 0.000 0.954 285 T HN 0.774 nan 8.240 nan 0.000 0.438 286 c N 2.502 121.082 118.600 -0.034 0.000 2.689 286 c HA 0.678 5.248 4.570 -0.001 0.000 0.409 286 c C 1.227 175.133 174.090 -0.307 0.000 1.293 286 c CA -0.457 55.752 56.329 -0.200 0.000 2.136 286 c CB 0.102 42.400 42.510 -0.354 0.000 2.719 286 c HN 0.876 nan 8.230 nan 0.000 0.644 287 T N 2.059 116.473 114.554 -0.233 0.000 2.886 287 T HA 0.492 4.841 4.350 -0.001 0.000 0.292 287 T C -2.926 171.717 174.700 -0.094 0.000 1.012 287 T CA -1.276 60.711 62.100 -0.189 0.000 0.982 287 T CB 1.370 70.193 68.868 -0.074 0.000 1.018 287 T HN 0.405 nan 8.240 nan 0.000 0.451 288 P HA 0.137 nan 4.420 nan 0.000 0.265 288 P C -0.693 176.682 177.300 0.126 0.000 1.193 288 P CA -0.239 62.953 63.100 0.154 0.000 0.765 288 P CB 0.289 32.058 31.700 0.115 0.000 0.823 289 N N 4.672 123.472 118.700 0.167 0.000 2.442 289 N HA 0.086 4.826 4.740 -0.001 0.000 0.265 289 N C -1.743 173.809 175.510 0.070 0.000 1.138 289 N CA -2.022 51.089 53.050 0.102 0.000 0.956 289 N CB 0.192 38.739 38.487 0.100 0.000 1.067 289 N HN 0.167 nan 8.380 nan 0.000 0.474 290 P HA -0.057 nan 4.420 nan 0.000 0.219 290 P C 0.336 177.653 177.300 0.029 0.000 1.150 290 P CA 1.218 64.339 63.100 0.035 0.000 0.814 290 P CB 0.251 31.966 31.700 0.026 0.000 0.787 291 Q N -0.490 119.327 119.800 0.030 0.000 2.415 291 Q HA -0.011 4.328 4.340 -0.001 0.000 0.206 291 Q C 1.947 177.959 176.000 0.020 0.000 0.946 291 Q CA 0.084 55.901 55.803 0.023 0.000 0.951 291 Q CB -0.305 28.446 28.738 0.023 0.000 1.026 291 Q HN 0.399 nan 8.270 nan 0.000 0.510 292 R N 0.327 120.841 120.500 0.023 0.000 2.120 292 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 292 R C 0.406 176.703 176.300 -0.004 0.000 1.123 292 R CA 0.685 56.791 56.100 0.011 0.000 0.975 292 R CB -0.292 30.021 30.300 0.020 0.000 0.866 292 R HN 0.008 nan 8.270 nan 0.000 0.446 293 N N 0.009 118.711 118.700 0.002 0.000 4.393 293 N HA -0.184 4.555 4.740 -0.001 0.000 0.333 293 N C -0.774 174.725 175.510 -0.019 0.000 1.900 293 N CA 1.063 54.110 53.050 -0.005 0.000 3.025 293 N CB -0.419 38.066 38.487 -0.003 0.000 0.337 293 N HN 0.422 nan 8.380 nan 0.000 0.842 294 D N 0.225 120.615 120.400 -0.015 0.000 2.347 294 D HA 0.197 4.837 4.640 -0.001 0.000 0.213 294 D C 1.455 177.735 176.300 -0.033 0.000 0.985 294 D CA 1.013 54.999 54.000 -0.024 0.000 0.879 294 D CB 0.272 41.064 40.800 -0.013 0.000 0.919 294 D HN 0.427 nan 8.370 nan 0.000 0.526 295 S N -0.992 114.693 115.700 -0.025 0.000 2.395 295 S HA 0.038 4.508 4.470 -0.001 0.000 0.225 295 S C 0.582 175.153 174.600 -0.048 0.000 1.027 295 S CA 0.129 58.318 58.200 -0.018 0.000 0.965 295 S CB 0.370 63.572 63.200 0.003 0.000 0.812 295 S HN 0.003 nan 8.310 nan 0.000 0.482 296 V N 5.056 124.929 119.914 -0.068 0.000 2.455 296 V HA 0.255 4.375 4.120 -0.001 0.000 0.273 296 V C -2.156 173.799 176.094 -0.232 0.000 1.045 296 V CA -1.906 60.312 62.300 -0.137 0.000 0.976 296 V CB 0.654 32.428 31.823 -0.082 0.000 0.993 296 V HN 0.254 nan 8.190 nan 0.000 0.475 297 P HA 0.193 nan 4.420 nan 0.000 0.275 297 P C -0.021 177.092 177.300 -0.312 0.000 1.228 297 P CA -0.063 62.795 63.100 -0.402 0.000 0.786 297 P CB 0.738 32.065 31.700 -0.622 0.000 0.927 298 T N -0.297 114.131 114.554 -0.209 0.000 2.874 298 T HA 0.135 4.484 4.350 -0.001 0.000 0.281 298 T C 1.296 175.900 174.700 -0.160 0.000 0.994 298 T CA -0.728 61.276 62.100 -0.161 0.000 1.015 298 T CB 0.411 69.208 68.868 -0.119 0.000 1.028 298 T HN 0.157 nan 8.240 nan 0.000 0.523 299 L N 1.599 122.742 121.223 -0.134 0.000 2.043 299 L HA 0.005 4.345 4.340 -0.001 0.000 0.212 299 L C 2.748 179.549 176.870 -0.114 0.000 1.075 299 L CA 2.477 57.247 54.840 -0.117 0.000 0.752 299 L CB -1.449 40.544 42.059 -0.111 0.000 0.891 299 L HN 0.950 nan 8.230 nan 0.000 0.432 300 A N -1.432 121.321 122.820 -0.112 0.000 1.933 300 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 300 A C 2.158 179.683 177.584 -0.098 0.000 1.175 300 A CA 1.726 53.704 52.037 -0.099 0.000 0.628 300 A CB -0.479 18.469 19.000 -0.087 0.000 0.814 300 A HN 0.662 nan 8.150 nan 0.000 0.444 301 Q N -0.894 118.840 119.800 -0.111 0.000 2.046 301 Q HA -0.084 4.255 4.340 -0.001 0.000 0.200 301 Q C 2.210 178.139 176.000 -0.117 0.000 0.975 301 Q CA 1.598 57.333 55.803 -0.112 0.000 0.836 301 Q CB -0.301 28.359 28.738 -0.130 0.000 0.896 301 Q HN 0.697 nan 8.270 nan 0.000 0.428 302 M N 0.071 119.590 119.600 -0.135 0.000 2.108 302 M HA -0.173 4.307 4.480 -0.001 0.000 0.261 302 M C 2.179 178.424 176.300 -0.092 0.000 1.066 302 M CA 1.481 56.719 55.300 -0.105 0.000 1.107 302 M CB -0.456 32.090 32.600 -0.088 0.000 1.356 302 M HN 0.189 nan 8.290 nan 0.000 0.406 303 T N -0.208 114.286 114.554 -0.100 0.000 2.720 303 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 303 T C 1.292 175.914 174.700 -0.130 0.000 1.037 303 T CA 1.830 63.865 62.100 -0.109 0.000 1.144 303 T CB -0.400 68.408 68.868 -0.100 0.000 0.864 303 T HN 0.388 nan 8.240 nan 0.000 0.444 304 D N 0.313 120.646 120.400 -0.111 0.000 2.097 304 D HA -0.056 4.584 4.640 -0.001 0.000 0.197 304 D C 2.203 178.427 176.300 -0.127 0.000 0.984 304 D CA 0.902 54.837 54.000 -0.109 0.000 0.826 304 D CB -0.032 40.722 40.800 -0.077 0.000 0.973 304 D HN 0.062 nan 8.370 nan 0.000 0.460 305 K N 0.459 120.794 120.400 -0.108 0.000 2.057 305 K HA 0.008 4.328 4.320 -0.001 0.000 0.207 305 K C 1.780 178.297 176.600 -0.139 0.000 1.049 305 K CA 1.417 57.645 56.287 -0.099 0.000 0.931 305 K CB -0.701 31.760 32.500 -0.065 0.000 0.714 305 K HN 0.105 nan 8.250 nan 0.000 0.440 306 A N 0.609 123.337 122.820 -0.153 0.000 1.883 306 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 306 A C 2.292 179.659 177.584 -0.362 0.000 1.186 306 A CA 1.923 53.838 52.037 -0.203 0.000 0.624 306 A CB -0.744 18.156 19.000 -0.167 0.000 0.822 306 A HN 0.345 nan 8.150 nan 0.000 0.444 307 I N -0.540 119.787 120.570 -0.405 0.000 2.315 307 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 307 I C 2.556 178.361 176.117 -0.520 0.000 1.117 307 I CA 1.642 62.557 61.300 -0.643 0.000 1.404 307 I CB -0.272 37.353 38.000 -0.625 0.000 1.071 307 I HN 0.587 nan 8.210 nan 0.000 0.419 308 E N 1.565 121.586 120.200 -0.298 0.000 2.051 308 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 308 E C 2.315 178.808 176.600 -0.179 0.000 0.991 308 E CA 1.387 57.681 56.400 -0.177 0.000 0.799 308 E CB -0.046 29.588 29.700 -0.108 0.000 0.748 308 E HN 0.464 nan 8.360 nan 0.000 0.449 309 L N 0.226 121.330 121.223 -0.198 0.000 2.044 309 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 309 L C 2.592 179.334 176.870 -0.215 0.000 1.075 309 L CA 0.332 55.074 54.840 -0.164 0.000 0.747 309 L CB -0.361 41.620 42.059 -0.130 0.000 0.903 309 L HN 0.203 nan 8.230 nan 0.000 0.435 310 L N -0.535 120.459 121.223 -0.382 0.000 2.131 310 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 310 L C 2.735 179.350 176.870 -0.425 0.000 1.092 310 L CA 1.345 55.887 54.840 -0.498 0.000 0.759 310 L CB -1.050 40.426 42.059 -0.971 0.000 0.903 310 L HN 0.122 nan 8.230 nan 0.000 0.435 311 S N -0.557 114.882 115.700 -0.435 0.000 2.387 311 S HA -0.235 4.235 4.470 -0.001 0.000 0.230 311 S C 1.871 176.500 174.600 0.049 0.000 1.035 311 S CA 1.291 59.441 58.200 -0.084 0.000 1.014 311 S CB -0.090 63.078 63.200 -0.053 0.000 0.836 311 S HN 0.455 nan 8.310 nan 0.000 0.466 312 K N 1.204 121.598 120.400 -0.009 0.000 2.360 312 K HA -0.014 4.305 4.320 -0.001 0.000 0.201 312 K C 0.721 177.349 176.600 0.047 0.000 1.046 312 K CA 0.275 56.575 56.287 0.022 0.000 0.945 312 K CB -0.191 32.307 32.500 -0.003 0.000 0.750 312 K HN 0.208 nan 8.250 nan 0.000 0.464 313 N N 2.022 120.760 118.700 0.063 0.000 2.405 313 N HA -0.058 4.682 4.740 -0.001 0.000 0.260 313 N C 0.450 176.031 175.510 0.117 0.000 1.152 313 N CA 0.275 53.377 53.050 0.086 0.000 0.948 313 N CB 0.856 39.405 38.487 0.104 0.000 1.111 313 N HN 0.042 nan 8.380 nan 0.000 0.485 314 E N 3.684 123.935 120.200 0.085 0.000 2.160 314 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 314 E C 0.834 177.485 176.600 0.085 0.000 0.991 314 E CA 1.312 57.760 56.400 0.080 0.000 0.810 314 E CB 0.124 29.858 29.700 0.055 0.000 0.742 314 E HN 0.654 nan 8.360 nan 0.000 0.466 315 K N -0.001 120.449 120.400 0.083 0.000 2.432 315 K HA 0.097 4.416 4.320 -0.001 0.000 0.196 315 K C 0.858 177.514 176.600 0.092 0.000 1.038 315 K CA 0.571 56.903 56.287 0.075 0.000 0.986 315 K CB 0.299 32.836 32.500 0.062 0.000 0.782 315 K HN 0.186 nan 8.250 nan 0.000 0.485 316 G N 0.861 109.750 108.800 0.148 0.000 2.462 316 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.685 316 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.685 316 G C -1.048 174.019 174.900 0.279 0.000 1.295 316 G CA -0.632 44.568 45.100 0.168 0.000 0.941 316 G HN 0.195 nan 8.290 nan 0.000 0.554 317 F N -2.360 117.647 119.950 0.095 0.000 2.686 317 F HA 0.867 5.394 4.527 -0.001 0.000 0.311 317 F C -1.297 174.594 175.800 0.152 0.000 1.128 317 F CA -1.914 56.147 58.000 0.101 0.000 0.946 317 F CB 1.657 40.686 39.000 0.047 0.000 1.336 317 F HN 1.006 nan 8.300 nan 0.000 0.457 318 F N 3.481 123.591 119.950 0.267 0.000 2.518 318 F HA 0.797 5.323 4.527 -0.001 0.000 0.323 318 F C -2.188 173.762 175.800 0.250 0.000 1.129 318 F CA -1.152 56.937 58.000 0.148 0.000 0.920 318 F CB 1.826 40.873 39.000 0.079 0.000 1.160 318 F HN 0.720 nan 8.300 nan 0.000 0.440 319 L N 6.157 127.061 121.223 -0.532 0.000 2.409 319 L HA 0.501 4.840 4.340 -0.001 0.000 0.272 319 L C -1.432 175.071 176.870 -0.611 0.000 0.980 319 L CA -0.250 54.380 54.840 -0.350 0.000 0.826 319 L CB 1.927 43.979 42.059 -0.012 0.000 1.268 319 L HN 0.772 nan 8.230 nan 0.000 0.407 320 Q N 3.666 123.240 119.800 -0.377 0.000 2.316 320 Q HA 0.775 5.115 4.340 -0.001 0.000 0.264 320 Q C -1.869 174.083 176.000 -0.081 0.000 0.987 320 Q CA -0.741 54.941 55.803 -0.201 0.000 0.852 320 Q CB 1.966 30.742 28.738 0.063 0.000 1.287 320 Q HN 0.623 nan 8.270 nan 0.000 0.448 321 V N 3.479 123.342 119.914 -0.085 0.000 2.588 321 V HA 0.432 4.551 4.120 -0.001 0.000 0.304 321 V C -0.843 175.220 176.094 -0.052 0.000 1.042 321 V CA -0.743 61.520 62.300 -0.063 0.000 0.877 321 V CB 1.742 33.512 31.823 -0.089 0.000 0.996 321 V HN 0.832 nan 8.190 nan 0.000 0.425 322 E N 2.798 122.983 120.200 -0.025 0.000 2.216 322 E HA 0.522 4.872 4.350 -0.001 0.000 0.260 322 E C 0.013 176.591 176.600 -0.036 0.000 0.880 322 E CA -0.599 55.790 56.400 -0.019 0.000 0.765 322 E CB 1.856 31.577 29.700 0.034 0.000 1.174 322 E HN 0.892 nan 8.360 nan 0.000 0.417 323 G N 3.196 111.958 108.800 -0.065 0.000 2.621 323 G HA2 0.350 4.309 3.960 -0.001 0.000 0.306 323 G HA3 0.350 4.309 3.960 -0.001 0.000 0.306 323 G C 0.552 175.421 174.900 -0.051 0.000 0.893 323 G CA 0.349 45.401 45.100 -0.081 0.000 1.486 323 G HN 0.558 nan 8.290 nan 0.000 0.477 324 A N 2.527 125.331 122.820 -0.027 0.000 1.850 324 A HA 0.093 4.413 4.320 -0.001 0.000 0.212 324 A C 2.519 180.109 177.584 0.010 0.000 1.208 324 A CA 1.475 53.516 52.037 0.006 0.000 0.609 324 A CB -0.467 18.550 19.000 0.028 0.000 0.860 324 A HN 0.530 nan 8.150 nan 0.000 0.448 325 S N 0.668 116.365 115.700 -0.006 0.000 2.512 325 S HA -0.159 4.311 4.470 -0.001 0.000 0.253 325 S C 1.568 176.161 174.600 -0.012 0.000 0.984 325 S CA 1.245 59.444 58.200 -0.002 0.000 0.962 325 S CB -0.810 62.382 63.200 -0.014 0.000 0.747 325 S HN 0.514 nan 8.310 nan 0.000 0.525 326 I N 2.474 123.026 120.570 -0.029 0.000 2.091 326 I HA -0.271 3.899 4.170 -0.001 0.000 0.239 326 I C 2.688 178.783 176.117 -0.036 0.000 1.061 326 I CA 1.925 63.199 61.300 -0.042 0.000 1.317 326 I CB -0.629 37.341 38.000 -0.050 0.000 1.031 326 I HN 0.395 nan 8.210 nan 0.000 0.401 327 D N 1.319 121.730 120.400 0.019 0.000 2.269 327 D HA -0.206 4.433 4.640 -0.001 0.000 0.208 327 D C 1.956 178.296 176.300 0.066 0.000 0.963 327 D CA 1.143 55.153 54.000 0.016 0.000 0.864 327 D CB -0.142 40.861 40.800 0.339 0.000 0.936 327 D HN 0.325 nan 8.370 nan 0.000 0.505 328 K N -0.356 120.122 120.400 0.130 0.000 2.057 328 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 328 K C 2.232 178.870 176.600 0.062 0.000 1.050 328 K CA 0.905 57.285 56.287 0.155 0.000 0.935 328 K CB 0.198 32.755 32.500 0.095 0.000 0.715 328 K HN -0.012 nan 8.250 nan 0.000 0.439 329 Q N 0.548 120.343 119.800 -0.008 0.000 2.297 329 Q HA -0.132 4.208 4.340 -0.001 0.000 0.204 329 Q C 1.539 177.468 176.000 -0.117 0.000 0.962 329 Q CA 0.974 56.748 55.803 -0.048 0.000 0.879 329 Q CB -0.037 28.679 28.738 -0.036 0.000 0.947 329 Q HN 0.426 nan 8.270 nan 0.000 0.462 330 D N -0.091 120.200 120.400 -0.183 0.000 2.137 330 D HA -0.150 4.490 4.640 -0.001 0.000 0.202 330 D C 1.630 177.712 176.300 -0.362 0.000 0.970 330 D CA 0.779 54.598 54.000 -0.301 0.000 0.837 330 D CB 0.274 40.671 40.800 -0.671 0.000 0.981 330 D HN 0.271 nan 8.370 nan 0.000 0.475 331 H N 0.404 119.319 119.070 -0.258 0.000 2.293 331 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 331 H C 1.649 176.896 175.328 -0.134 0.000 1.082 331 H CA 1.410 57.407 56.048 -0.085 0.000 1.308 331 H CB -0.260 29.519 29.762 0.030 0.000 1.375 331 H HN 0.146 nan 8.280 nan 0.000 0.495 332 A N 0.737 123.549 122.820 -0.013 0.000 2.263 332 A HA 0.265 4.585 4.320 -0.001 0.000 0.205 332 A C 1.463 178.910 177.584 -0.228 0.000 1.226 332 A CA 0.817 52.805 52.037 -0.082 0.000 0.810 332 A CB -0.811 18.161 19.000 -0.048 0.000 0.784 332 A HN 0.484 nan 8.150 nan 0.000 0.486 333 A N -0.044 122.495 122.820 -0.469 0.000 2.596 333 A HA -0.203 4.116 4.320 -0.001 0.000 0.300 333 A C 0.341 177.588 177.584 -0.561 0.000 1.495 333 A CA 0.995 52.429 52.037 -1.005 0.000 0.769 333 A CB -2.109 16.426 19.000 -0.774 0.000 1.047 333 A HN 0.709 nan 8.150 nan 0.000 0.436 334 N N -0.439 118.072 118.700 -0.316 0.000 2.706 334 N HA 0.397 5.137 4.740 -0.001 0.000 0.240 334 N C -1.713 173.793 175.510 -0.007 0.000 1.039 334 N CA -1.968 51.017 53.050 -0.109 0.000 0.888 334 N CB 1.183 39.630 38.487 -0.066 0.000 1.128 334 N HN 0.041 nan 8.380 nan 0.000 0.512 335 P HA -0.149 nan 4.420 nan 0.000 0.215 335 P C 1.229 178.551 177.300 0.035 0.000 1.163 335 P CA 1.375 64.544 63.100 0.114 0.000 0.894 335 P CB 0.376 32.139 31.700 0.105 0.000 0.791 336 c N -1.319 117.295 118.600 0.023 0.000 2.413 336 c HA -0.076 4.494 4.570 -0.001 0.000 0.276 336 c C 2.926 177.096 174.090 0.134 0.000 1.236 336 c CA 1.573 57.951 56.329 0.081 0.000 1.735 336 c CB -2.043 40.515 42.510 0.080 0.000 2.031 336 c HN 0.331 nan 8.230 nan 0.000 0.474 337 G N -0.720 108.120 108.800 0.066 0.000 2.421 337 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.216 337 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.216 337 G C 1.530 176.411 174.900 -0.032 0.000 1.171 337 G CA 0.993 46.107 45.100 0.022 0.000 0.775 337 G HN 0.682 nan 8.290 nan 0.000 0.543 338 Q N -0.022 119.767 119.800 -0.018 0.000 2.002 338 Q HA -0.129 4.211 4.340 -0.001 0.000 0.204 338 Q C 2.587 178.553 176.000 -0.057 0.000 0.988 338 Q CA 1.662 57.447 55.803 -0.030 0.000 0.843 338 Q CB -0.277 28.471 28.738 0.016 0.000 0.908 338 Q HN 0.533 nan 8.270 nan 0.000 0.420 339 I N 0.425 120.978 120.570 -0.028 0.000 2.226 339 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 339 I C 2.381 178.352 176.117 -0.244 0.000 1.100 339 I CA 1.153 62.434 61.300 -0.033 0.000 1.374 339 I CB -0.636 37.392 38.000 0.046 0.000 1.057 339 I HN 0.428 nan 8.210 nan 0.000 0.413 340 G N 0.243 108.794 108.800 -0.415 0.000 2.432 340 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.219 340 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.219 340 G C 1.509 176.049 174.900 -0.600 0.000 1.135 340 G CA 0.479 44.969 45.100 -1.016 0.000 0.767 340 G HN 0.273 nan 8.290 nan 0.000 0.550 341 E N 0.471 120.472 120.200 -0.331 0.000 2.204 341 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 341 E C 2.635 179.088 176.600 -0.244 0.000 0.989 341 E CA 0.938 57.192 56.400 -0.242 0.000 0.824 341 E CB -0.546 29.065 29.700 -0.148 0.000 0.756 341 E HN 0.345 nan 8.360 nan 0.000 0.477 342 T N 0.539 114.946 114.554 -0.246 0.000 2.942 342 T HA -0.021 4.329 4.350 -0.001 0.000 0.265 342 T C 2.093 176.561 174.700 -0.386 0.000 1.062 342 T CA 0.593 62.530 62.100 -0.271 0.000 1.139 342 T CB 0.030 68.784 68.868 -0.190 0.000 0.883 342 T HN -0.033 nan 8.240 nan 0.000 0.468 343 V N 1.846 121.553 119.914 -0.345 0.000 2.307 343 V HA -0.149 3.971 4.120 -0.001 0.000 0.245 343 V C 2.445 178.365 176.094 -0.289 0.000 1.045 343 V CA 1.583 63.707 62.300 -0.293 0.000 1.024 343 V CB -0.513 31.133 31.823 -0.295 0.000 0.651 343 V HN 0.361 nan 8.190 nan 0.000 0.449 344 D N -0.046 120.171 120.400 -0.305 0.000 2.126 344 D HA -0.204 4.435 4.640 -0.001 0.000 0.190 344 D C 1.992 178.164 176.300 -0.213 0.000 1.001 344 D CA 1.553 55.411 54.000 -0.236 0.000 0.841 344 D CB -0.338 40.324 40.800 -0.229 0.000 0.949 344 D HN 0.299 nan 8.370 nan 0.000 0.446 345 L N 1.019 122.099 121.223 -0.238 0.000 2.012 345 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 345 L C 1.838 178.557 176.870 -0.252 0.000 1.073 345 L CA 2.053 56.757 54.840 -0.226 0.000 0.748 345 L CB -0.808 41.109 42.059 -0.237 0.000 0.891 345 L HN -0.025 nan 8.230 nan 0.000 0.431 346 D N -0.945 119.247 120.400 -0.345 0.000 2.123 346 D HA -0.247 4.392 4.640 -0.001 0.000 0.196 346 D C 1.916 178.087 176.300 -0.215 0.000 0.992 346 D CA 1.710 55.494 54.000 -0.360 0.000 0.833 346 D CB -0.045 40.405 40.800 -0.583 0.000 0.954 346 D HN 0.579 nan 8.370 nan 0.000 0.455 347 E N -0.019 120.078 120.200 -0.171 0.000 2.110 347 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 347 E C 2.220 178.755 176.600 -0.107 0.000 0.988 347 E CA 0.926 57.260 56.400 -0.112 0.000 0.804 347 E CB -0.211 29.433 29.700 -0.092 0.000 0.745 347 E HN 0.423 nan 8.360 nan 0.000 0.458 348 A N 1.159 123.904 122.820 -0.126 0.000 1.877 348 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 348 A C 2.531 180.053 177.584 -0.104 0.000 1.186 348 A CA 1.205 53.175 52.037 -0.112 0.000 0.620 348 A CB -0.711 18.217 19.000 -0.121 0.000 0.822 348 A HN 0.123 nan 8.150 nan 0.000 0.443 349 V N 0.154 119.991 119.914 -0.128 0.000 2.594 349 V HA -0.318 3.802 4.120 -0.001 0.000 0.253 349 V C 2.574 178.611 176.094 -0.095 0.000 1.069 349 V CA 2.192 64.421 62.300 -0.119 0.000 1.082 349 V CB -0.963 30.767 31.823 -0.155 0.000 0.680 349 V HN 0.632 nan 8.190 nan 0.000 0.469 350 Q N -0.530 119.213 119.800 -0.095 0.000 2.049 350 Q HA -0.120 4.219 4.340 -0.001 0.000 0.198 350 Q C 2.577 178.554 176.000 -0.039 0.000 0.971 350 Q CA 1.037 56.798 55.803 -0.070 0.000 0.833 350 Q CB -0.204 28.497 28.738 -0.061 0.000 0.896 350 Q HN 0.517 nan 8.270 nan 0.000 0.434 351 R N 0.468 120.946 120.500 -0.037 0.000 2.105 351 R HA -0.086 4.254 4.340 -0.001 0.000 0.239 351 R C 2.086 178.404 176.300 0.030 0.000 1.135 351 R CA 1.342 57.436 56.100 -0.010 0.000 0.967 351 R CB -0.690 29.590 30.300 -0.034 0.000 0.861 351 R HN 0.245 nan 8.270 nan 0.000 0.442 352 A N 0.866 123.691 122.820 0.009 0.000 1.968 352 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 352 A C 2.119 179.772 177.584 0.115 0.000 1.169 352 A CA 0.782 52.858 52.037 0.065 0.000 0.638 352 A CB -0.243 18.766 19.000 0.015 0.000 0.812 352 A HN 0.095 nan 8.150 nan 0.000 0.446 353 L N 0.097 121.330 121.223 0.017 0.000 2.156 353 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 353 L C 2.228 179.073 176.870 -0.042 0.000 1.095 353 L CA 1.691 56.493 54.840 -0.063 0.000 0.770 353 L CB -0.842 41.126 42.059 -0.153 0.000 0.914 353 L HN 0.488 nan 8.230 nan 0.000 0.439 354 E N -1.429 118.781 120.200 0.017 0.000 2.051 354 E HA -0.278 4.072 4.350 -0.001 0.000 0.192 354 E C 2.083 178.731 176.600 0.081 0.000 0.991 354 E CA 1.442 57.861 56.400 0.032 0.000 0.799 354 E CB -0.318 29.407 29.700 0.042 0.000 0.748 354 E HN 0.410 nan 8.360 nan 0.000 0.449 355 F N 1.743 121.700 119.950 0.012 0.000 2.102 355 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 355 F C 2.251 178.093 175.800 0.070 0.000 1.105 355 F CA 1.598 59.626 58.000 0.048 0.000 1.239 355 F CB -0.383 38.660 39.000 0.073 0.000 0.991 355 F HN -0.057 nan 8.300 nan 0.000 0.474 356 A N 0.153 123.038 122.820 0.109 0.000 1.940 356 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 356 A C 2.305 179.912 177.584 0.038 0.000 1.176 356 A CA 1.942 54.007 52.037 0.047 0.000 0.631 356 A CB -0.899 18.260 19.000 0.265 0.000 0.814 356 A HN 0.507 nan 8.150 nan 0.000 0.446 357 K N -0.269 120.153 120.400 0.036 0.000 2.026 357 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 357 K C 2.221 178.816 176.600 -0.008 0.000 1.048 357 K CA 1.853 58.172 56.287 0.052 0.000 0.929 357 K CB -0.152 32.324 32.500 -0.041 0.000 0.713 357 K HN 0.488 nan 8.250 nan 0.000 0.439 358 K N 0.340 120.691 120.400 -0.082 0.000 2.116 358 K HA -0.130 4.190 4.320 -0.001 0.000 0.203 358 K C 2.006 178.506 176.600 -0.166 0.000 1.052 358 K CA 1.076 57.303 56.287 -0.101 0.000 0.952 358 K CB 0.090 32.537 32.500 -0.089 0.000 0.729 358 K HN 0.064 nan 8.250 nan 0.000 0.446 359 E N 0.084 120.086 120.200 -0.330 0.000 2.107 359 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 359 E C 1.164 177.652 176.600 -0.187 0.000 0.982 359 E CA 1.385 57.566 56.400 -0.365 0.000 0.809 359 E CB 0.104 29.339 29.700 -0.776 0.000 0.756 359 E HN 0.587 nan 8.360 nan 0.000 0.459 360 G N 0.840 109.562 108.800 -0.130 0.000 2.205 360 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.261 360 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.261 360 G C 0.709 175.560 174.900 -0.081 0.000 0.980 360 G CA 0.540 45.595 45.100 -0.075 0.000 0.632 360 G HN 0.358 nan 8.290 nan 0.000 0.533 361 N N 0.360 119.008 118.700 -0.088 0.000 2.305 361 N HA 0.139 4.879 4.740 -0.001 0.000 0.248 361 N C -0.517 174.957 175.510 -0.060 0.000 1.290 361 N CA 0.261 53.271 53.050 -0.066 0.000 0.873 361 N CB 1.176 39.635 38.487 -0.047 0.000 1.261 361 N HN 0.296 nan 8.380 nan 0.000 0.504 362 T N 1.634 116.157 114.554 -0.052 0.000 2.794 362 T HA 0.329 4.678 4.350 -0.001 0.000 0.280 362 T C -0.298 174.407 174.700 0.008 0.000 0.987 362 T CA -0.416 61.675 62.100 -0.015 0.000 0.993 362 T CB 1.979 70.896 68.868 0.083 0.000 0.939 362 T HN 0.000 nan 8.240 nan 0.000 0.449 363 L N 5.453 126.672 121.223 -0.007 0.000 2.264 363 L HA 0.612 4.952 4.340 -0.001 0.000 0.289 363 L C -0.891 176.001 176.870 0.036 0.000 1.044 363 L CA -0.308 54.537 54.840 0.009 0.000 0.807 363 L CB 0.611 42.677 42.059 0.012 0.000 1.192 363 L HN 0.418 nan 8.230 nan 0.000 0.425 364 V N 7.020 126.989 119.914 0.092 0.000 2.417 364 V HA 0.516 4.635 4.120 -0.001 0.000 0.291 364 V C 0.071 176.186 176.094 0.034 0.000 1.024 364 V CA -0.399 61.943 62.300 0.071 0.000 0.861 364 V CB 1.486 33.385 31.823 0.126 0.000 0.985 364 V HN 0.643 nan 8.190 nan 0.000 0.436 365 I N 4.666 125.218 120.570 -0.029 0.000 2.498 365 I HA 0.581 4.751 4.170 -0.001 0.000 0.290 365 I C -0.858 175.189 176.117 -0.117 0.000 1.032 365 I CA -0.796 60.465 61.300 -0.065 0.000 1.073 365 I CB 2.339 40.293 38.000 -0.077 0.000 1.251 365 I HN 0.272 nan 8.210 nan 0.000 0.426 366 V N 4.815 124.651 119.914 -0.130 0.000 2.531 366 V HA 0.714 4.833 4.120 -0.001 0.000 0.301 366 V C -0.184 175.791 176.094 -0.199 0.000 1.034 366 V CA -0.196 62.007 62.300 -0.161 0.000 0.865 366 V CB 1.868 33.608 31.823 -0.138 0.000 0.995 366 V HN 0.892 nan 8.190 nan 0.000 0.424 367 T N 2.790 117.205 114.554 -0.233 0.000 2.653 367 T HA 0.824 5.173 4.350 -0.001 0.000 0.306 367 T C -1.419 173.158 174.700 -0.206 0.000 1.426 367 T CA 0.391 62.336 62.100 -0.259 0.000 1.008 367 T CB 1.812 70.437 68.868 -0.405 0.000 1.692 367 T HN 1.067 nan 8.240 nan 0.000 0.483 368 A N 0.392 123.131 122.820 -0.135 0.000 2.430 368 A HA 0.689 5.009 4.320 -0.001 0.000 0.300 368 A C 0.588 178.172 177.584 0.000 0.000 1.124 368 A CA 0.051 52.031 52.037 -0.095 0.000 0.766 368 A CB 1.174 20.122 19.000 -0.086 0.000 1.328 368 A HN 0.876 nan 8.150 nan 0.000 0.424 369 D N -0.352 120.017 120.400 -0.052 0.000 2.137 369 D HA 0.076 4.716 4.640 -0.001 0.000 0.202 369 D C 0.547 176.769 176.300 -0.129 0.000 0.970 369 D CA 2.083 56.157 54.000 0.124 0.000 0.837 369 D CB -0.377 40.552 40.800 0.216 0.000 0.981 369 D HN 0.810 nan 8.370 nan 0.000 0.475 370 H N -2.197 116.759 119.070 -0.191 0.000 2.918 370 H HA 0.740 5.295 4.556 -0.001 0.000 0.303 370 H C -1.204 173.990 175.328 -0.223 0.000 1.380 370 H CA -0.908 54.806 56.048 -0.558 0.000 1.134 370 H CB 0.831 30.333 29.762 -0.433 0.000 1.842 370 H HN 0.118 nan 8.280 nan 0.000 0.533 371 A N 0.180 123.024 122.820 0.040 0.000 2.257 371 A HA 0.497 4.816 4.320 -0.001 0.000 0.289 371 A C -0.531 177.125 177.584 0.120 0.000 1.095 371 A CA -0.314 51.799 52.037 0.126 0.000 0.836 371 A CB 0.426 19.549 19.000 0.204 0.000 1.111 371 A HN 0.730 nan 8.150 nan 0.000 0.497 372 H N -1.328 117.810 119.070 0.113 0.000 3.160 372 H HA 0.639 5.194 4.556 -0.001 0.000 0.297 372 H C 1.164 176.535 175.328 0.072 0.000 1.605 372 H CA 0.198 56.296 56.048 0.083 0.000 1.418 372 H CB 1.931 31.713 29.762 0.033 0.000 1.846 372 H HN 0.607 nan 8.280 nan 0.000 0.754 373 A N 0.097 123.139 122.820 0.369 0.000 2.021 373 A HA 0.052 4.371 4.320 -0.001 0.000 0.216 373 A C 0.676 178.308 177.584 0.079 0.000 1.163 373 A CA 0.277 52.448 52.037 0.223 0.000 0.676 373 A CB -0.345 18.831 19.000 0.294 0.000 0.818 373 A HN 0.466 nan 8.150 nan 0.000 0.453 374 S N 1.105 116.807 115.700 0.003 0.000 2.573 374 S HA 0.230 4.700 4.470 -0.001 0.000 0.297 374 S C -0.178 174.327 174.600 -0.158 0.000 1.280 374 S CA 0.323 58.359 58.200 -0.273 0.000 1.061 374 S CB 0.248 63.325 63.200 -0.205 0.000 0.812 374 S HN 0.570 nan 8.310 nan 0.000 0.500 375 Q N 1.230 120.900 119.800 -0.217 0.000 2.331 375 Q HA 0.435 4.775 4.340 -0.001 0.000 0.272 375 Q C -1.003 174.927 176.000 -0.116 0.000 1.062 375 Q CA -0.445 55.293 55.803 -0.108 0.000 0.806 375 Q CB 2.044 30.742 28.738 -0.068 0.000 1.312 375 Q HN 0.610 nan 8.270 nan 0.000 0.431 376 I N 3.467 124.001 120.570 -0.061 0.000 2.337 376 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 376 I C 0.258 176.358 176.117 -0.029 0.000 1.046 376 I CA -0.570 60.706 61.300 -0.040 0.000 1.324 376 I CB 0.310 38.303 38.000 -0.011 0.000 1.409 376 I HN 0.301 nan 8.210 nan 0.000 0.494 377 V N 3.306 123.201 119.914 -0.031 0.000 3.103 377 V HA 0.833 4.952 4.120 -0.001 0.000 0.318 377 V C 0.466 176.550 176.094 -0.018 0.000 1.114 377 V CA -1.063 61.224 62.300 -0.023 0.000 1.020 377 V CB 1.529 33.337 31.823 -0.026 0.000 1.085 377 V HN 0.746 nan 8.190 nan 0.000 0.446 378 A N 2.457 125.267 122.820 -0.017 0.000 2.555 378 A HA 0.399 4.718 4.320 -0.001 0.000 0.233 378 A C -0.806 176.765 177.584 -0.022 0.000 1.060 378 A CA -0.094 51.933 52.037 -0.017 0.000 0.759 378 A CB -0.493 18.497 19.000 -0.017 0.000 0.995 378 A HN 0.905 nan 8.150 nan 0.000 0.506 379 P HA -0.141 nan 4.420 nan 0.000 0.223 379 P C 0.174 177.451 177.300 -0.038 0.000 1.151 379 P CA 1.628 64.714 63.100 -0.023 0.000 0.787 379 P CB -0.223 31.468 31.700 -0.015 0.000 0.788 380 D N -1.825 118.549 120.400 -0.043 0.000 2.325 380 D HA 0.025 4.665 4.640 -0.001 0.000 0.225 380 D C 0.044 176.296 176.300 -0.081 0.000 1.096 380 D CA -0.227 53.737 54.000 -0.059 0.000 0.844 380 D CB -0.864 39.909 40.800 -0.046 0.000 0.925 380 D HN -0.105 nan 8.370 nan 0.000 0.513 381 T N 0.941 115.450 114.554 -0.074 0.000 2.928 381 T HA 0.018 4.368 4.350 -0.001 0.000 0.305 381 T C 0.252 174.865 174.700 -0.144 0.000 1.035 381 T CA 0.011 62.064 62.100 -0.080 0.000 1.145 381 T CB 0.843 69.680 68.868 -0.051 0.000 0.963 381 T HN 0.085 nan 8.240 nan 0.000 0.545 382 K N 2.287 122.603 120.400 -0.141 0.000 2.484 382 K HA 0.525 4.845 4.320 -0.001 0.000 0.226 382 K C -0.341 176.236 176.600 -0.039 0.000 1.031 382 K CA -0.376 55.771 56.287 -0.234 0.000 1.026 382 K CB 0.880 33.251 32.500 -0.214 0.000 1.412 382 K HN 0.703 nan 8.250 nan 0.000 0.492 383 A N 2.658 125.476 122.820 -0.003 0.000 2.293 383 A HA 0.423 4.742 4.320 -0.001 0.000 0.302 383 A C -1.531 176.173 177.584 0.200 0.000 1.119 383 A CA -1.264 50.825 52.037 0.086 0.000 0.823 383 A CB 0.296 19.332 19.000 0.061 0.000 1.097 383 A HN 0.453 nan 8.150 nan 0.000 0.491 384 P HA 0.001 nan 4.420 nan 0.000 0.225 384 P C 0.927 178.418 177.300 0.318 0.000 1.156 384 P CA 1.437 64.711 63.100 0.290 0.000 0.787 384 P CB 0.293 32.097 31.700 0.173 0.000 0.802 385 G N 0.258 109.208 108.800 0.250 0.000 2.945 385 G HA2 0.510 4.470 3.960 -0.001 0.000 0.156 385 G HA3 0.510 4.470 3.960 -0.001 0.000 0.156 385 G C -0.545 174.518 174.900 0.271 0.000 1.375 385 G CA -0.620 44.625 45.100 0.241 0.000 1.039 385 G HN 0.042 nan 8.290 nan 0.000 0.586 386 L N 0.997 122.364 121.223 0.240 0.000 2.307 386 L HA 0.570 4.909 4.340 -0.001 0.000 0.282 386 L C 0.235 177.258 176.870 0.255 0.000 1.051 386 L CA -0.529 54.450 54.840 0.232 0.000 0.804 386 L CB 1.720 43.897 42.059 0.196 0.000 1.197 386 L HN 0.685 nan 8.230 nan 0.000 0.431 387 T N -0.005 114.659 114.554 0.184 0.000 2.883 387 T HA 0.611 4.961 4.350 -0.001 0.000 0.301 387 T C -0.975 173.795 174.700 0.118 0.000 1.158 387 T CA -0.895 61.288 62.100 0.138 0.000 1.007 387 T CB 2.535 71.439 68.868 0.060 0.000 1.186 387 T HN 0.619 nan 8.240 nan 0.000 0.499 388 Q N -0.180 119.679 119.800 0.099 0.000 2.426 388 Q HA 0.636 4.976 4.340 -0.001 0.000 0.278 388 Q C -2.018 174.016 176.000 0.056 0.000 1.007 388 Q CA -0.972 54.880 55.803 0.080 0.000 0.850 388 Q CB 2.251 31.053 28.738 0.106 0.000 1.427 388 Q HN 1.182 nan 8.270 nan 0.000 0.391 389 A N 3.563 126.410 122.820 0.045 0.000 2.317 389 A HA 0.801 5.120 4.320 -0.001 0.000 0.327 389 A C -1.308 176.312 177.584 0.060 0.000 1.178 389 A CA -0.480 51.582 52.037 0.041 0.000 0.817 389 A CB 0.641 19.657 19.000 0.025 0.000 1.189 389 A HN 0.644 nan 8.150 nan 0.000 0.489 390 L N 1.731 123.005 121.223 0.085 0.000 2.354 390 L HA 0.403 4.743 4.340 -0.001 0.000 0.269 390 L C -0.229 176.734 176.870 0.155 0.000 1.005 390 L CA -0.602 54.325 54.840 0.145 0.000 0.819 390 L CB 2.260 44.434 42.059 0.192 0.000 1.311 390 L HN 0.788 nan 8.230 nan 0.000 0.423 391 N N 0.705 119.507 118.700 0.171 0.000 2.437 391 N HA 0.259 4.999 4.740 -0.001 0.000 0.243 391 N C -0.333 175.160 175.510 -0.029 0.000 1.041 391 N CA -0.369 52.717 53.050 0.060 0.000 0.940 391 N CB 1.115 39.615 38.487 0.020 0.000 1.133 391 N HN 0.632 nan 8.380 nan 0.000 0.506 392 T N -1.161 113.351 114.554 -0.070 0.000 2.849 392 T HA 0.112 4.462 4.350 -0.001 0.000 0.284 392 T C 1.242 175.774 174.700 -0.279 0.000 1.004 392 T CA -0.626 61.340 62.100 -0.224 0.000 1.021 392 T CB 1.443 70.264 68.868 -0.079 0.000 1.013 392 T HN 0.388 nan 8.240 nan 0.000 0.527 393 K N 0.001 120.198 120.400 -0.337 0.000 2.281 393 K HA -0.154 4.166 4.320 -0.001 0.000 0.203 393 K C 0.891 177.407 176.600 -0.141 0.000 1.046 393 K CA 1.430 57.576 56.287 -0.236 0.000 0.938 393 K CB -0.226 32.156 32.500 -0.197 0.000 0.737 393 K HN 0.573 nan 8.250 nan 0.000 0.458 394 D N -0.189 120.143 120.400 -0.114 0.000 2.363 394 D HA -0.001 4.639 4.640 -0.001 0.000 0.226 394 D C 0.800 177.061 176.300 -0.065 0.000 1.020 394 D CA 1.017 54.972 54.000 -0.074 0.000 0.892 394 D CB 0.265 41.032 40.800 -0.055 0.000 0.900 394 D HN 0.485 nan 8.370 nan 0.000 0.531 395 G N 0.540 109.293 108.800 -0.079 0.000 2.198 395 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.257 395 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.257 395 G C 0.317 175.191 174.900 -0.042 0.000 1.042 395 G CA 0.412 45.476 45.100 -0.061 0.000 0.791 395 G HN 0.636 nan 8.290 nan 0.000 0.502 396 A N -1.588 121.209 122.820 -0.039 0.000 2.437 396 A HA 0.938 5.258 4.320 -0.001 0.000 0.288 396 A C -0.246 177.334 177.584 -0.007 0.000 1.201 396 A CA -0.273 51.752 52.037 -0.021 0.000 0.795 396 A CB 1.880 20.869 19.000 -0.019 0.000 1.359 396 A HN 1.163 nan 8.150 nan 0.000 0.435 397 V N 1.117 121.033 119.914 0.002 0.000 2.427 397 V HA 0.556 4.676 4.120 -0.001 0.000 0.286 397 V C -0.096 176.013 176.094 0.025 0.000 1.034 397 V CA -0.167 62.144 62.300 0.018 0.000 0.893 397 V CB 1.311 33.141 31.823 0.011 0.000 0.982 397 V HN 0.871 nan 8.190 nan 0.000 0.452 398 M N 5.522 125.151 119.600 0.048 0.000 2.321 398 M HA 0.657 5.137 4.480 -0.001 0.000 0.315 398 M C -1.726 174.599 176.300 0.042 0.000 1.052 398 M CA -0.458 54.870 55.300 0.047 0.000 0.936 398 M CB 1.861 34.508 32.600 0.078 0.000 1.639 398 M HN 0.421 nan 8.290 nan 0.000 0.433 399 V N 6.059 125.984 119.914 0.018 0.000 2.435 399 V HA 0.507 4.627 4.120 -0.001 0.000 0.290 399 V C -0.296 175.789 176.094 -0.014 0.000 1.030 399 V CA -0.468 61.836 62.300 0.007 0.000 0.881 399 V CB 1.857 33.676 31.823 -0.007 0.000 0.983 399 V HN 0.942 nan 8.190 nan 0.000 0.445 400 M N 3.497 123.085 119.600 -0.019 0.000 2.364 400 M HA 0.499 4.979 4.480 -0.001 0.000 0.334 400 M C -0.316 175.893 176.300 -0.151 0.000 1.107 400 M CA -0.071 55.165 55.300 -0.106 0.000 0.988 400 M CB 2.090 34.630 32.600 -0.101 0.000 1.673 400 M HN 0.661 nan 8.290 nan 0.000 0.441 401 S N 2.309 117.835 115.700 -0.290 0.000 2.513 401 S HA 0.692 5.162 4.470 -0.001 0.000 0.299 401 S C -1.829 172.515 174.600 -0.426 0.000 1.087 401 S CA -0.463 57.616 58.200 -0.202 0.000 1.012 401 S CB 0.836 63.989 63.200 -0.080 0.000 1.044 401 S HN 0.544 nan 8.310 nan 0.000 0.485 402 Y N 1.929 122.260 120.300 0.052 0.000 2.402 402 Y HA 0.504 5.054 4.550 -0.000 0.000 0.325 402 Y C 0.875 176.818 175.900 0.072 0.000 1.009 402 Y CA -0.744 57.390 58.100 0.057 0.000 1.278 402 Y CB 1.844 40.332 38.460 0.048 0.000 1.105 402 Y HN 0.831 nan 8.280 nan 0.000 0.476 403 G N 1.472 110.375 108.800 0.172 0.000 4.379 403 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.290 403 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.290 403 G C 0.415 175.389 174.900 0.123 0.000 1.065 403 G CA -0.350 44.837 45.100 0.144 0.000 0.833 403 G HN 0.557 nan 8.290 nan 0.000 0.512 404 N N -0.838 117.946 118.700 0.139 0.000 2.220 404 N HA 0.135 4.875 4.740 -0.001 0.000 0.195 404 N C 0.142 175.719 175.510 0.112 0.000 1.123 404 N CA -0.081 53.039 53.050 0.117 0.000 0.874 404 N CB 0.878 39.438 38.487 0.122 0.000 0.995 404 N HN 0.042 nan 8.380 nan 0.000 0.498 405 S N -0.771 115.001 115.700 0.120 0.000 2.541 405 S HA 0.340 4.810 4.470 -0.001 0.000 0.271 405 S C -0.192 174.460 174.600 0.087 0.000 1.133 405 S CA -0.571 57.689 58.200 0.101 0.000 0.876 405 S CB 1.560 64.829 63.200 0.115 0.000 1.105 405 S HN 0.165 nan 8.310 nan 0.000 0.470 406 E N 1.542 121.780 120.200 0.063 0.000 2.276 406 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 406 E C -0.131 176.491 176.600 0.037 0.000 0.983 406 E CA 0.324 56.751 56.400 0.045 0.000 0.861 406 E CB 0.205 29.922 29.700 0.028 0.000 0.817 406 E HN 0.637 nan 8.360 nan 0.000 0.485 407 E N 1.847 122.071 120.200 0.041 0.000 2.545 407 E HA -0.021 4.329 4.350 -0.001 0.000 0.271 407 E C -0.335 176.286 176.600 0.035 0.000 1.508 407 E CA 0.019 56.437 56.400 0.031 0.000 1.774 407 E CB -0.199 29.518 29.700 0.028 0.000 1.460 407 E HN 0.139 nan 8.360 nan 0.000 0.449 408 D N -0.328 120.094 120.400 0.036 0.000 4.435 408 D HA -0.239 4.401 4.640 -0.001 0.000 0.221 408 D C 0.051 176.381 176.300 0.050 0.000 1.021 408 D CA 1.790 55.807 54.000 0.030 0.000 2.165 408 D CB -1.075 39.732 40.800 0.012 0.000 1.159 408 D HN 0.295 nan 8.370 nan 0.000 0.408 409 S N 2.953 118.693 115.700 0.067 0.000 2.714 409 S HA -0.009 4.460 4.470 -0.001 0.000 0.318 409 S C 0.303 175.055 174.600 0.253 0.000 1.219 409 S CA 0.155 58.443 58.200 0.146 0.000 1.175 409 S CB 0.473 63.716 63.200 0.071 0.000 0.961 409 S HN 0.111 nan 8.310 nan 0.000 0.518 410 Q N 3.320 123.271 119.800 0.251 0.000 2.262 410 Q HA 0.108 4.448 4.340 -0.001 0.000 0.272 410 Q C 0.621 176.827 176.000 0.344 0.000 1.076 410 Q CA 0.289 56.238 55.803 0.243 0.000 0.905 410 Q CB 0.252 29.108 28.738 0.195 0.000 1.182 410 Q HN 0.639 nan 8.270 nan 0.000 0.390 411 E N 1.732 122.103 120.200 0.285 0.000 2.428 411 E HA 0.019 4.369 4.350 -0.001 0.000 0.257 411 E C -0.085 176.569 176.600 0.090 0.000 1.197 411 E CA -0.211 56.331 56.400 0.237 0.000 0.974 411 E CB 0.516 30.306 29.700 0.150 0.000 0.976 411 E HN 0.399 nan 8.360 nan 0.000 0.463 412 N N 0.190 118.841 118.700 -0.082 0.000 2.434 412 N HA 0.261 5.000 4.740 -0.001 0.000 0.266 412 N C -0.359 175.119 175.510 -0.053 0.000 1.223 412 N CA -0.195 52.687 53.050 -0.280 0.000 0.972 412 N CB 1.088 39.303 38.487 -0.452 0.000 1.207 412 N HN 0.513 nan 8.380 nan 0.000 0.525 413 T N -4.825 109.737 114.554 0.014 0.000 2.888 413 T HA 0.623 4.973 4.350 -0.001 0.000 0.288 413 T C 0.754 175.568 174.700 0.190 0.000 1.063 413 T CA -0.938 61.221 62.100 0.099 0.000 1.010 413 T CB 1.442 70.378 68.868 0.113 0.000 1.214 413 T HN 0.360 nan 8.240 nan 0.000 0.533 414 G N -0.011 108.907 108.800 0.196 0.000 3.337 414 G HA2 0.307 4.267 3.960 -0.001 0.000 0.246 414 G HA3 0.307 4.267 3.960 -0.001 0.000 0.246 414 G C 0.461 175.477 174.900 0.193 0.000 1.131 414 G CA -0.261 44.995 45.100 0.261 0.000 0.773 414 G HN 0.787 nan 8.290 nan 0.000 0.544 415 S N 0.594 116.414 115.700 0.200 0.000 2.568 415 S HA 0.184 4.654 4.470 -0.001 0.000 0.282 415 S C 0.848 175.552 174.600 0.174 0.000 1.338 415 S CA -0.468 57.821 58.200 0.147 0.000 1.045 415 S CB 0.409 63.694 63.200 0.141 0.000 0.873 415 S HN 0.610 nan 8.310 nan 0.000 0.516 416 Q N 3.014 122.867 119.800 0.090 0.000 2.352 416 Q HA 0.477 4.816 4.340 -0.001 0.000 0.260 416 Q C -0.615 175.514 176.000 0.215 0.000 0.976 416 Q CA -0.547 55.321 55.803 0.109 0.000 0.881 416 Q CB 0.380 29.172 28.738 0.089 0.000 1.235 416 Q HN 0.507 nan 8.270 nan 0.000 0.419 417 L N -1.324 120.088 121.223 0.316 0.000 2.283 417 L HA 0.628 4.968 4.340 -0.001 0.000 0.259 417 L C -0.196 176.735 176.870 0.102 0.000 1.027 417 L CA -1.478 53.491 54.840 0.215 0.000 0.828 417 L CB 1.204 43.400 42.059 0.229 0.000 1.380 417 L HN 0.728 nan 8.230 nan 0.000 0.425 418 R N 0.892 121.405 120.500 0.022 0.000 2.623 418 R HA 0.511 4.851 4.340 -0.001 0.000 0.271 418 R C -1.063 175.116 176.300 -0.201 0.000 1.043 418 R CA -0.010 56.057 56.100 -0.055 0.000 1.083 418 R CB 0.367 30.650 30.300 -0.028 0.000 0.974 418 R HN 0.869 nan 8.270 nan 0.000 0.436 419 I N 3.099 123.526 120.570 -0.238 0.000 2.499 419 I HA 0.552 4.722 4.170 -0.001 0.000 0.288 419 I C -1.497 174.522 176.117 -0.164 0.000 1.048 419 I CA -0.469 60.630 61.300 -0.336 0.000 1.062 419 I CB 1.915 39.564 38.000 -0.586 0.000 1.238 419 I HN 0.846 nan 8.210 nan 0.000 0.426 420 A N 5.699 128.440 122.820 -0.133 0.000 2.435 420 A HA 1.008 5.328 4.320 -0.001 0.000 0.304 420 A C -1.190 176.371 177.584 -0.037 0.000 1.064 420 A CA -0.149 51.852 52.037 -0.059 0.000 0.727 420 A CB 1.789 20.766 19.000 -0.038 0.000 1.284 420 A HN 1.073 nan 8.150 nan 0.000 0.415 421 A N 0.152 122.979 122.820 0.011 0.000 2.583 421 A HA 0.858 5.178 4.320 -0.001 0.000 0.289 421 A C -1.683 175.979 177.584 0.130 0.000 1.151 421 A CA -0.436 51.629 52.037 0.045 0.000 0.695 421 A CB 1.174 20.185 19.000 0.019 0.000 1.290 421 A HN 2.053 nan 8.150 nan 0.000 0.419 422 Y N -0.404 119.887 120.300 -0.015 0.000 2.482 422 Y HA 0.573 5.122 4.550 -0.001 0.000 0.334 422 Y C 0.084 175.979 175.900 -0.008 0.000 1.091 422 Y CA 0.634 58.729 58.100 -0.008 0.000 1.027 422 Y CB 1.435 39.892 38.460 -0.005 0.000 1.306 422 Y HN 2.407 nan 8.280 nan 0.000 0.446 423 G N 4.144 112.478 108.800 -0.777 0.000 2.409 423 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.421 423 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.421 423 G C -3.248 171.480 174.900 -0.286 0.000 1.259 423 G CA -1.007 43.747 45.100 -0.577 0.000 1.011 423 G HN 0.539 nan 8.290 nan 0.000 0.497 424 P HA 0.296 nan 4.420 nan 0.000 0.264 424 P C 0.305 177.592 177.300 -0.021 0.000 1.193 424 P CA 0.876 63.897 63.100 -0.132 0.000 0.763 424 P CB 0.070 31.762 31.700 -0.015 0.000 0.810 425 H N 0.772 119.801 119.070 -0.068 0.000 3.415 425 H HA -0.223 4.333 4.556 -0.001 0.000 0.213 425 H C 1.257 176.565 175.328 -0.033 0.000 1.091 425 H CA 0.954 56.978 56.048 -0.040 0.000 1.182 425 H CB -1.786 27.960 29.762 -0.027 0.000 1.160 425 H HN 0.568 nan 8.280 nan 0.000 0.319 426 A N 0.933 123.753 122.820 0.000 0.000 2.125 426 A HA 0.175 4.495 4.320 -0.001 0.000 0.219 426 A C 2.508 180.097 177.584 0.008 0.000 1.156 426 A CA 1.575 53.613 52.037 0.002 0.000 0.671 426 A CB -0.458 18.521 19.000 -0.034 0.000 0.794 426 A HN 0.566 nan 8.150 nan 0.000 0.459 427 A N 0.294 123.109 122.820 -0.008 0.000 2.178 427 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 427 A C 1.540 179.142 177.584 0.031 0.000 1.157 427 A CA 1.230 53.268 52.037 0.002 0.000 0.689 427 A CB -0.498 18.491 19.000 -0.018 0.000 0.787 427 A HN 0.567 nan 8.150 nan 0.000 0.465 428 N N 0.068 118.802 118.700 0.056 0.000 2.461 428 N HA -0.031 4.709 4.740 -0.001 0.000 0.188 428 N C 1.271 176.825 175.510 0.074 0.000 1.134 428 N CA 1.260 54.356 53.050 0.075 0.000 0.878 428 N CB 0.521 39.071 38.487 0.104 0.000 0.972 428 N HN 0.583 nan 8.380 nan 0.000 0.456 429 V N -3.116 116.829 119.914 0.052 0.000 3.643 429 V HA 0.239 4.359 4.120 -0.001 0.000 0.280 429 V C 0.767 176.881 176.094 0.032 0.000 1.351 429 V CA -0.141 62.183 62.300 0.040 0.000 1.073 429 V CB -0.080 31.745 31.823 0.003 0.000 0.863 429 V HN -0.240 nan 8.190 nan 0.000 0.436 430 V N 2.710 122.644 119.914 0.034 0.000 2.775 430 V HA 0.713 4.833 4.120 -0.001 0.000 0.299 430 V C 1.311 177.430 176.094 0.042 0.000 1.062 430 V CA 0.876 63.195 62.300 0.031 0.000 1.063 430 V CB -0.130 31.707 31.823 0.024 0.000 0.994 430 V HN 1.079 nan 8.190 nan 0.000 0.483 431 G N 3.107 111.931 108.800 0.041 0.000 2.693 431 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.226 431 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.226 431 G C -0.797 174.142 174.900 0.066 0.000 1.354 431 G CA -0.088 45.041 45.100 0.048 0.000 0.873 431 G HN 1.116 nan 8.290 nan 0.000 0.562 432 L N 1.698 122.963 121.223 0.071 0.000 2.319 432 L HA 0.696 5.036 4.340 -0.001 0.000 0.280 432 L C 1.174 178.109 176.870 0.110 0.000 1.099 432 L CA 1.141 56.037 54.840 0.093 0.000 0.828 432 L CB 0.731 42.838 42.059 0.080 0.000 1.150 432 L HN 1.512 nan 8.230 nan 0.000 0.442 433 T N 0.628 115.274 114.554 0.154 0.000 2.804 433 T HA 0.471 4.821 4.350 -0.001 0.000 0.290 433 T C -0.942 173.870 174.700 0.185 0.000 1.099 433 T CA -0.940 61.261 62.100 0.167 0.000 1.011 433 T CB 1.555 70.534 68.868 0.185 0.000 1.291 433 T HN 0.583 nan 8.240 nan 0.000 0.523 434 D N -0.442 120.046 120.400 0.146 0.000 2.252 434 D HA 0.209 4.849 4.640 -0.001 0.000 0.245 434 D C 0.808 177.117 176.300 0.015 0.000 1.009 434 D CA -0.481 53.545 54.000 0.044 0.000 0.870 434 D CB 2.578 43.387 40.800 0.014 0.000 1.251 434 D HN 0.752 nan 8.370 nan 0.000 0.460 435 Q N 0.907 120.547 119.800 -0.266 0.000 2.197 435 Q HA -0.190 4.150 4.340 -0.001 0.000 0.207 435 Q C 1.634 177.687 176.000 0.087 0.000 0.984 435 Q CA 2.334 57.970 55.803 -0.278 0.000 0.869 435 Q CB 0.050 28.543 28.738 -0.408 0.000 0.906 435 Q HN 0.664 nan 8.270 nan 0.000 0.426 436 T N -1.984 112.606 114.554 0.060 0.000 2.915 436 T HA -0.117 4.232 4.350 -0.001 0.000 0.269 436 T C 1.238 176.156 174.700 0.364 0.000 1.071 436 T CA 1.109 63.312 62.100 0.173 0.000 1.132 436 T CB -0.197 68.742 68.868 0.118 0.000 0.878 436 T HN 0.247 nan 8.240 nan 0.000 0.479 437 D N 1.124 121.704 120.400 0.300 0.000 2.178 437 D HA -0.037 4.603 4.640 -0.001 0.000 0.201 437 D C 1.990 178.491 176.300 0.336 0.000 0.980 437 D CA 0.694 54.894 54.000 0.333 0.000 0.842 437 D CB -0.215 40.719 40.800 0.223 0.000 0.948 437 D HN 0.290 nan 8.370 nan 0.000 0.472 438 L N 0.454 121.870 121.223 0.321 0.000 2.079 438 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 438 L C 2.033 179.054 176.870 0.252 0.000 1.081 438 L CA 1.333 56.344 54.840 0.286 0.000 0.752 438 L CB -0.755 41.509 42.059 0.342 0.000 0.896 438 L HN -0.059 nan 8.230 nan 0.000 0.433 439 F N -0.881 119.148 119.950 0.132 0.000 2.113 439 F HA -0.248 4.278 4.527 -0.001 0.000 0.297 439 F C 2.052 177.771 175.800 -0.135 0.000 1.103 439 F CA 1.640 59.619 58.000 -0.035 0.000 1.248 439 F CB -0.606 38.264 39.000 -0.217 0.000 0.999 439 F HN 0.124 nan 8.300 nan 0.000 0.475 440 Y N 0.500 120.872 120.300 0.119 0.000 2.274 440 Y HA -0.184 4.366 4.550 -0.001 0.000 0.290 440 Y C 2.668 178.513 175.900 -0.092 0.000 1.145 440 Y CA 1.848 59.941 58.100 -0.011 0.000 1.203 440 Y CB -1.258 37.276 38.460 0.123 0.000 0.984 440 Y HN 0.051 nan 8.280 nan 0.000 0.533 441 T N -0.052 114.555 114.554 0.088 0.000 2.732 441 T HA -0.167 4.182 4.350 -0.001 0.000 0.261 441 T C 1.963 176.619 174.700 -0.073 0.000 1.040 441 T CA 1.626 63.745 62.100 0.030 0.000 1.145 441 T CB -0.287 68.633 68.868 0.087 0.000 0.866 441 T HN 0.262 nan 8.240 nan 0.000 0.427 442 M N 0.861 120.410 119.600 -0.085 0.000 2.117 442 M HA -0.075 4.405 4.480 -0.001 0.000 0.262 442 M C 2.429 178.594 176.300 -0.225 0.000 1.065 442 M CA 1.548 56.784 55.300 -0.106 0.000 1.114 442 M CB -0.502 32.077 32.600 -0.035 0.000 1.361 442 M HN 0.115 nan 8.290 nan 0.000 0.408 443 K N 0.816 120.978 120.400 -0.397 0.000 2.044 443 K HA -0.178 4.142 4.320 -0.001 0.000 0.210 443 K C 2.034 178.491 176.600 -0.238 0.000 1.049 443 K CA 1.799 57.836 56.287 -0.418 0.000 0.927 443 K CB -0.133 31.984 32.500 -0.638 0.000 0.713 443 K HN 0.290 nan 8.250 nan 0.000 0.443 444 A N 0.834 123.534 122.820 -0.199 0.000 1.873 444 A HA -0.057 4.262 4.320 -0.001 0.000 0.215 444 A C 2.343 179.735 177.584 -0.320 0.000 1.186 444 A CA 1.785 53.709 52.037 -0.188 0.000 0.616 444 A CB -0.937 17.977 19.000 -0.144 0.000 0.823 444 A HN 0.485 nan 8.150 nan 0.000 0.442 445 A N -0.938 121.620 122.820 -0.437 0.000 1.948 445 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 445 A C 1.941 179.385 177.584 -0.233 0.000 1.177 445 A CA 1.865 53.573 52.037 -0.548 0.000 0.636 445 A CB -0.462 18.367 19.000 -0.285 0.000 0.815 445 A HN 0.461 nan 8.150 nan 0.000 0.449 446 L N -1.081 120.044 121.223 -0.165 0.000 2.554 446 L HA 0.240 4.580 4.340 -0.001 0.000 0.226 446 L C 1.658 178.478 176.870 -0.083 0.000 1.137 446 L CA 1.117 55.900 54.840 -0.095 0.000 0.863 446 L CB -0.768 41.241 42.059 -0.083 0.000 0.985 446 L HN 0.684 nan 8.230 nan 0.000 0.451 447 G N -0.080 108.656 108.800 -0.106 0.000 2.225 447 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.267 447 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.267 447 G C 0.133 174.999 174.900 -0.056 0.000 1.024 447 G CA 0.174 45.232 45.100 -0.069 0.000 0.784 447 G HN 0.157 nan 8.290 nan 0.000 0.507 448 L N -0.118 121.056 121.223 -0.081 0.000 2.477 448 L HA 0.696 5.036 4.340 -0.001 0.000 0.272 448 L C 0.363 177.208 176.870 -0.042 0.000 1.157 448 L CA 0.716 55.515 54.840 -0.069 0.000 0.889 448 L CB 0.907 42.896 42.059 -0.117 0.000 1.158 448 L HN 0.651 nan 8.230 nan 0.000 0.473 449 K N 0.000 120.388 120.400 -0.019 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 449 K CB 0.000 32.502 32.500 0.003 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543