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 2wwt_1_A DATA FIRST_RESID 3 DATA SEQUENCE KFRLIPYKQV DKVSALSEVP MGVEIVEAPA VWRASAKGAG QIIGVIDTGC DATA SEQUENCE QVDHPDLAER IIGGVNLTTD YGGDETNFSD NNGHGTHVAG TVAAAETGSG DATA SEQUENCE VVGVAPKADL FIIKALSGDG SGEMGWIAKA IRYAVDWRGP KGEQMRIITM DATA SEQUENCE SLGGPTDSEE LHDAVKYAVS NNVSVVCAAG NXXXXXXXXX EFAYPAAYNE DATA SEQUENCE VIAVGAVDFD LRLSXXXXXX XEIDIVAPGV GIKSTYLDSG YAELSGTAMA DATA SEQUENCE APHVAGALAL IINLAEDAFK RSLSETEIYA QLVRRATPIG FTAQAEGNGF DATA SEQUENCE LTLDLVERIT GQFTE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.676 176.600 0.127 0.000 0.988 3 K CA 0.000 56.318 56.287 0.051 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 F N 0.929 120.838 119.950 -0.069 0.000 2.399 4 F HA 0.671 5.201 4.527 0.005 0.000 0.328 4 F C 0.791 176.618 175.800 0.045 0.000 1.084 4 F CA -0.385 57.611 58.000 -0.007 0.000 1.053 4 F CB 1.326 40.343 39.000 0.028 0.000 1.209 4 F HN 0.348 nan 8.300 nan 0.000 0.502 5 R N 1.221 121.873 120.500 0.254 0.000 2.716 5 R HA 0.443 4.786 4.340 0.004 0.000 0.271 5 R C -1.833 174.635 176.300 0.279 0.000 1.028 5 R CA -0.972 55.274 56.100 0.242 0.000 0.883 5 R CB 1.270 31.703 30.300 0.221 0.000 1.250 5 R HN 0.444 nan 8.270 nan 0.000 0.465 6 L N 3.214 124.538 121.223 0.168 0.000 2.540 6 L HA 0.110 4.453 4.340 0.004 0.000 0.276 6 L C 0.280 177.149 176.870 -0.002 0.000 1.212 6 L CA 0.710 55.580 54.840 0.050 0.000 0.893 6 L CB 0.037 42.108 42.059 0.021 0.000 1.138 6 L HN 0.506 nan 8.230 nan 0.000 0.491 7 I N 6.493 126.967 120.570 -0.161 0.000 2.581 7 I HA 0.033 4.206 4.170 0.004 0.000 0.285 7 I C -1.705 174.271 176.117 -0.234 0.000 1.129 7 I CA -1.467 59.535 61.300 -0.497 0.000 1.397 7 I CB 0.295 38.042 38.000 -0.422 0.000 1.399 7 I HN 0.414 nan 8.210 nan 0.000 0.537 8 P HA 0.066 nan 4.420 nan 0.000 0.269 8 P C -1.166 176.106 177.300 -0.047 0.000 1.211 8 P CA 0.496 63.492 63.100 -0.174 0.000 0.781 8 P CB 0.362 31.968 31.700 -0.158 0.000 0.877 9 Y N -2.497 117.745 120.300 -0.097 0.000 2.741 9 Y HA 0.560 5.112 4.550 0.004 0.000 0.339 9 Y C -1.339 174.532 175.900 -0.050 0.000 1.226 9 Y CA -1.426 56.630 58.100 -0.074 0.000 1.072 9 Y CB 0.660 39.083 38.460 -0.061 0.000 1.331 9 Y HN -0.039 nan 8.280 nan 0.000 0.453 10 K N 2.051 122.546 120.400 0.158 0.000 2.172 10 K HA 0.284 4.607 4.320 0.004 0.000 0.276 10 K C -0.694 176.001 176.600 0.159 0.000 1.013 10 K CA -0.609 55.718 56.287 0.066 0.000 0.913 10 K CB 1.674 34.200 32.500 0.043 0.000 1.055 10 K HN 0.762 nan 8.250 nan 0.000 0.461 11 Q N 1.731 121.567 119.800 0.060 0.000 2.293 11 Q HA 0.173 4.515 4.340 0.004 0.000 0.251 11 Q C 0.398 176.405 176.000 0.012 0.000 0.930 11 Q CA -0.128 55.699 55.803 0.039 0.000 0.893 11 Q CB 1.463 30.199 28.738 -0.002 0.000 1.215 11 Q HN 0.338 nan 8.270 nan 0.000 0.425 12 V N 0.929 120.845 119.914 0.003 0.000 3.264 12 V HA 0.160 4.283 4.120 0.004 0.000 0.217 12 V C -0.305 175.791 176.094 0.004 0.000 1.236 12 V CA 0.410 62.717 62.300 0.013 0.000 1.287 12 V CB 0.460 32.303 31.823 0.034 0.000 1.241 12 V HN 0.599 nan 8.190 nan 0.000 0.518 13 D N 0.667 121.067 120.400 0.001 0.000 2.498 13 D HA 0.522 5.164 4.640 0.004 0.000 0.247 13 D C -0.764 175.516 176.300 -0.034 0.000 1.070 13 D CA -0.341 53.661 54.000 0.003 0.000 0.842 13 D CB 2.157 42.977 40.800 0.034 0.000 1.361 13 D HN 0.174 nan 8.370 nan 0.000 0.484 14 K N 0.817 121.199 120.400 -0.029 0.000 2.159 14 K HA 0.627 4.950 4.320 0.004 0.000 0.266 14 K C -0.438 176.198 176.600 0.060 0.000 0.975 14 K CA -0.690 55.587 56.287 -0.016 0.000 0.865 14 K CB 1.716 34.207 32.500 -0.015 0.000 1.087 14 K HN 0.131 nan 8.250 nan 0.000 0.446 15 V N 0.300 120.287 119.914 0.121 0.000 3.158 15 V HA 0.324 4.446 4.120 0.004 0.000 0.315 15 V C 0.345 176.555 176.094 0.193 0.000 1.148 15 V CA -0.798 61.593 62.300 0.151 0.000 1.042 15 V CB 1.928 33.848 31.823 0.161 0.000 1.101 15 V HN 0.792 nan 8.190 nan 0.000 0.448 16 S N -0.220 115.588 115.700 0.180 0.000 2.524 16 S HA 0.546 5.018 4.470 0.004 0.000 0.222 16 S C 0.432 175.205 174.600 0.288 0.000 1.040 16 S CA 0.583 58.892 58.200 0.182 0.000 0.915 16 S CB 0.788 64.049 63.200 0.102 0.000 0.831 16 S HN 1.060 nan 8.310 nan 0.000 0.492 17 A N 1.346 124.307 122.820 0.235 0.000 2.374 17 A HA 0.827 5.149 4.320 0.004 0.000 0.305 17 A C -1.043 176.557 177.584 0.027 0.000 1.053 17 A CA -0.428 51.707 52.037 0.163 0.000 0.726 17 A CB 1.108 20.161 19.000 0.088 0.000 1.229 17 A HN 0.311 nan 8.150 nan 0.000 0.431 18 L N 0.714 121.823 121.223 -0.190 0.000 2.479 18 L HA 0.794 5.136 4.340 0.004 0.000 0.255 18 L C -0.300 176.388 176.870 -0.303 0.000 1.026 18 L CA -0.617 54.030 54.840 -0.322 0.000 0.842 18 L CB 2.579 44.251 42.059 -0.645 0.000 1.444 18 L HN 0.732 nan 8.230 nan 0.000 0.409 19 S N 1.519 117.094 115.700 -0.208 0.000 2.441 19 S HA 0.328 4.800 4.470 0.004 0.000 0.187 19 S C -1.511 173.029 174.600 -0.099 0.000 0.917 19 S CA -0.547 57.575 58.200 -0.130 0.000 1.078 19 S CB 0.226 63.385 63.200 -0.068 0.000 1.379 19 S HN 0.713 nan 8.310 nan 0.000 0.399 20 E N 1.140 121.277 120.200 -0.105 0.000 2.388 20 E HA 0.435 4.788 4.350 0.004 0.000 0.280 20 E C -1.580 175.006 176.600 -0.023 0.000 1.019 20 E CA -1.128 55.240 56.400 -0.054 0.000 0.806 20 E CB 0.996 30.662 29.700 -0.056 0.000 1.246 20 E HN 0.163 nan 8.360 nan 0.000 0.443 21 V N 2.821 122.743 119.914 0.012 0.000 2.397 21 V HA 0.209 4.332 4.120 0.004 0.000 0.262 21 V C -2.024 174.084 176.094 0.023 0.000 1.047 21 V CA -1.120 61.209 62.300 0.049 0.000 1.003 21 V CB -0.021 31.847 31.823 0.076 0.000 1.037 21 V HN 0.587 nan 8.190 nan 0.000 0.480 22 P HA 0.055 nan 4.420 nan 0.000 0.264 22 P C 1.046 178.377 177.300 0.052 0.000 1.193 22 P CA 0.220 63.351 63.100 0.052 0.000 0.763 22 P CB 0.495 32.259 31.700 0.106 0.000 0.810 23 M N 2.924 122.483 119.600 -0.068 0.000 2.192 23 M HA -0.208 4.274 4.480 0.004 0.000 0.259 23 M C 1.896 178.261 176.300 0.108 0.000 1.071 23 M CA 2.424 57.615 55.300 -0.181 0.000 1.082 23 M CB -0.739 31.424 32.600 -0.729 0.000 1.373 23 M HN 0.577 nan 8.290 nan 0.000 0.408 24 G N -0.636 108.403 108.800 0.398 0.000 2.446 24 G HA2 -0.215 3.748 3.960 0.004 0.000 0.217 24 G HA3 -0.215 3.748 3.960 0.004 0.000 0.217 24 G C 1.296 176.415 174.900 0.366 0.000 1.168 24 G CA 1.160 46.574 45.100 0.522 0.000 0.771 24 G HN 0.409 nan 8.290 nan 0.000 0.551 25 V N 1.913 121.993 119.914 0.277 0.000 2.295 25 V HA -0.170 3.953 4.120 0.004 0.000 0.246 25 V C 2.749 178.878 176.094 0.059 0.000 1.049 25 V CA 2.376 64.786 62.300 0.182 0.000 1.024 25 V CB -0.440 31.478 31.823 0.158 0.000 0.648 25 V HN 0.786 nan 8.190 nan 0.000 0.447 26 E N -0.341 119.869 120.200 0.017 0.000 2.400 26 E HA -0.033 4.320 4.350 0.004 0.000 0.195 26 E C 2.139 178.735 176.600 -0.008 0.000 1.012 26 E CA 0.500 56.859 56.400 -0.067 0.000 0.875 26 E CB -0.061 29.574 29.700 -0.108 0.000 0.859 26 E HN 0.573 nan 8.360 nan 0.000 0.498 27 I N 1.089 121.710 120.570 0.085 0.000 2.676 27 I HA -0.132 4.041 4.170 0.004 0.000 0.259 27 I C 1.744 177.992 176.117 0.218 0.000 1.194 27 I CA 0.516 61.920 61.300 0.173 0.000 1.473 27 I CB 0.341 38.523 38.000 0.304 0.000 1.096 27 I HN 0.046 nan 8.210 nan 0.000 0.443 28 V N 0.543 120.520 119.914 0.106 0.000 3.608 28 V HA 0.008 4.130 4.120 0.004 0.000 0.269 28 V C 0.647 176.703 176.094 -0.064 0.000 1.245 28 V CA 0.639 62.912 62.300 -0.044 0.000 1.138 28 V CB -0.594 31.178 31.823 -0.086 0.000 0.841 28 V HN 0.505 nan 8.190 nan 0.000 0.451 29 E N -1.293 118.868 120.200 -0.066 0.000 2.596 29 E HA -0.287 4.066 4.350 0.004 0.000 0.272 29 E C 1.332 177.809 176.600 -0.206 0.000 1.039 29 E CA 0.330 56.654 56.400 -0.127 0.000 0.804 29 E CB -1.497 28.156 29.700 -0.079 0.000 1.373 29 E HN 0.626 nan 8.360 nan 0.000 0.404 30 A N 0.482 123.147 122.820 -0.258 0.000 1.841 30 A HA -0.130 4.193 4.320 0.004 0.000 0.216 30 A C -0.394 176.645 177.584 -0.908 0.000 1.199 30 A CA 1.897 53.689 52.037 -0.408 0.000 0.621 30 A CB -1.106 17.742 19.000 -0.253 0.000 0.835 30 A HN 0.263 nan 8.150 nan 0.000 0.445 31 P HA -0.058 nan 4.420 nan 0.000 0.221 31 P C 1.186 178.136 177.300 -0.583 0.000 1.145 31 P CA 1.590 63.812 63.100 -1.463 0.000 0.795 31 P CB -0.119 30.968 31.700 -1.022 0.000 0.775 32 A N -1.251 121.351 122.820 -0.364 0.000 2.235 32 A HA 0.072 4.394 4.320 0.004 0.000 0.208 32 A C 1.758 179.285 177.584 -0.095 0.000 1.172 32 A CA 0.909 52.844 52.037 -0.170 0.000 0.786 32 A CB -0.765 18.161 19.000 -0.122 0.000 0.804 32 A HN 0.178 nan 8.150 nan 0.000 0.479 33 V N -2.413 117.440 119.914 -0.102 0.000 3.392 33 V HA 0.061 4.183 4.120 0.004 0.000 0.294 33 V C 1.091 177.263 176.094 0.129 0.000 1.561 33 V CA -0.438 61.863 62.300 0.002 0.000 1.056 33 V CB -0.374 31.440 31.823 -0.014 0.000 0.882 33 V HN 0.702 nan 8.190 nan 0.000 0.440 34 W N 1.144 122.449 121.300 0.009 0.000 2.338 34 W HA -0.145 4.518 4.660 0.005 0.000 0.304 34 W C 2.398 178.922 176.519 0.009 0.000 1.212 34 W CA 1.740 59.090 57.345 0.009 0.000 1.264 34 W CB -0.783 28.682 29.460 0.008 0.000 1.142 34 W HN 0.306 nan 8.180 nan 0.000 0.512 35 R N 0.693 121.329 120.500 0.226 0.000 2.082 35 R HA -0.151 4.191 4.340 0.004 0.000 0.234 35 R C 2.337 178.698 176.300 0.101 0.000 1.136 35 R CA 2.566 58.746 56.100 0.132 0.000 0.935 35 R CB -0.878 29.477 30.300 0.092 0.000 0.842 35 R HN -0.039 nan 8.270 nan 0.000 0.430 36 A N -0.603 122.271 122.820 0.090 0.000 2.019 36 A HA -0.077 4.245 4.320 0.004 0.000 0.219 36 A C 2.011 179.640 177.584 0.075 0.000 1.164 36 A CA 1.847 53.924 52.037 0.067 0.000 0.644 36 A CB -0.224 18.807 19.000 0.052 0.000 0.805 36 A HN 0.438 nan 8.150 nan 0.000 0.449 37 S N -2.075 113.688 115.700 0.104 0.000 2.524 37 S HA 0.431 4.903 4.470 0.004 0.000 0.215 37 S C 1.089 175.735 174.600 0.078 0.000 0.986 37 S CA 0.671 58.931 58.200 0.100 0.000 0.911 37 S CB 0.126 63.411 63.200 0.142 0.000 0.805 37 S HN 1.600 nan 8.310 nan 0.000 0.501 38 A N 2.500 125.362 122.820 0.069 0.000 2.799 38 A HA -0.260 4.062 4.320 0.004 0.000 0.287 38 A C 0.719 178.291 177.584 -0.021 0.000 1.484 38 A CA 1.244 53.296 52.037 0.025 0.000 0.813 38 A CB -2.277 16.733 19.000 0.015 0.000 1.009 38 A HN 0.605 nan 8.150 nan 0.000 0.545 39 K N -3.522 116.872 120.400 -0.010 0.000 3.077 39 K HA -0.172 4.151 4.320 0.004 0.000 0.264 39 K C 1.262 177.817 176.600 -0.075 0.000 1.008 39 K CA 1.057 57.255 56.287 -0.149 0.000 0.740 39 K CB -2.491 29.723 32.500 -0.478 0.000 1.273 39 K HN 2.418 nan 8.250 nan 0.000 0.477 40 G N -0.875 107.930 108.800 0.009 0.000 2.176 40 G HA2 -0.288 3.675 3.960 0.004 0.000 0.253 40 G HA3 -0.288 3.675 3.960 0.004 0.000 0.253 40 G C 0.349 175.252 174.900 0.005 0.000 0.979 40 G CA 0.314 45.425 45.100 0.018 0.000 0.641 40 G HN 1.153 nan 8.290 nan 0.000 0.530 41 A N -0.008 122.807 122.820 -0.008 0.000 2.580 41 A HA 0.546 4.869 4.320 0.004 0.000 0.244 41 A C 2.140 179.731 177.584 0.012 0.000 1.045 41 A CA 2.221 54.254 52.037 -0.006 0.000 0.761 41 A CB -0.360 18.634 19.000 -0.010 0.000 0.962 41 A HN 2.469 nan 8.150 nan 0.000 0.512 42 G N 1.088 109.899 108.800 0.018 0.000 2.157 42 G HA2 -0.173 3.790 3.960 0.004 0.000 0.248 42 G HA3 -0.173 3.790 3.960 0.004 0.000 0.248 42 G C 0.068 174.990 174.900 0.037 0.000 0.979 42 G CA 0.444 45.560 45.100 0.028 0.000 0.650 42 G HN 0.884 nan 8.290 nan 0.000 0.529 43 Q N -0.423 119.400 119.800 0.037 0.000 2.306 43 Q HA 0.769 5.111 4.340 0.004 0.000 0.265 43 Q C -0.033 175.999 176.000 0.054 0.000 1.022 43 Q CA -0.457 55.373 55.803 0.044 0.000 0.853 43 Q CB 1.950 30.711 28.738 0.039 0.000 1.327 43 Q HN 0.448 nan 8.270 nan 0.000 0.449 44 I N 2.489 123.099 120.570 0.068 0.000 2.436 44 I HA 0.363 4.536 4.170 0.004 0.000 0.289 44 I C -0.618 175.534 176.117 0.060 0.000 1.010 44 I CA -0.789 60.558 61.300 0.078 0.000 1.098 44 I CB 1.609 39.690 38.000 0.134 0.000 1.266 44 I HN 0.391 nan 8.210 nan 0.000 0.434 45 I N 4.999 125.596 120.570 0.046 0.000 2.336 45 I HA 0.430 4.603 4.170 0.004 0.000 0.292 45 I C 0.688 176.832 176.117 0.045 0.000 0.991 45 I CA 0.017 61.342 61.300 0.041 0.000 1.227 45 I CB 1.629 39.647 38.000 0.029 0.000 1.366 45 I HN 0.583 nan 8.210 nan 0.000 0.466 46 G N 5.945 114.777 108.800 0.055 0.000 2.329 46 G HA2 0.519 4.482 3.960 0.004 0.000 0.309 46 G HA3 0.519 4.482 3.960 0.004 0.000 0.309 46 G C -0.586 174.352 174.900 0.065 0.000 1.110 46 G CA -0.370 44.777 45.100 0.078 0.000 0.923 46 G HN 0.373 nan 8.290 nan 0.000 0.430 47 V N 4.599 124.536 119.914 0.038 0.000 2.385 47 V HA 0.274 4.396 4.120 0.004 0.000 0.269 47 V C 0.294 176.415 176.094 0.046 0.000 1.043 47 V CA -0.359 61.961 62.300 0.033 0.000 0.906 47 V CB 0.815 32.637 31.823 -0.002 0.000 0.995 47 V HN 0.585 nan 8.190 nan 0.000 0.467 48 I N 5.087 125.705 120.570 0.080 0.000 2.330 48 I HA 0.539 4.712 4.170 0.004 0.000 0.286 48 I C -0.060 176.125 176.117 0.114 0.000 1.025 48 I CA 0.399 61.754 61.300 0.092 0.000 1.197 48 I CB 1.132 39.200 38.000 0.112 0.000 1.358 48 I HN 0.759 nan 8.210 nan 0.000 0.467 49 D N 1.572 122.038 120.400 0.111 0.000 3.805 49 D HA 0.080 4.723 4.640 0.004 0.000 0.358 49 D C 0.635 177.012 176.300 0.129 0.000 1.539 49 D CA -0.074 54.017 54.000 0.152 0.000 0.948 49 D CB 0.906 41.813 40.800 0.179 0.000 1.486 49 D HN 0.393 nan 8.370 nan 0.000 0.594 50 T N -1.330 113.313 114.554 0.147 0.000 3.107 50 T HA 0.574 4.927 4.350 0.004 0.000 0.249 50 T C 0.962 175.723 174.700 0.103 0.000 1.096 50 T CA 0.852 63.026 62.100 0.123 0.000 1.012 50 T CB 0.216 69.173 68.868 0.148 0.000 0.977 50 T HN 0.814 nan 8.240 nan 0.000 0.527 51 G N -0.618 108.238 108.800 0.093 0.000 2.280 51 G HA2 0.271 4.233 3.960 0.004 0.000 0.277 51 G HA3 0.271 4.233 3.960 0.004 0.000 0.277 51 G C -1.087 173.852 174.900 0.065 0.000 1.288 51 G CA -0.482 44.681 45.100 0.104 0.000 1.075 51 G HN 0.844 nan 8.290 nan 0.000 0.480 52 C N -1.203 118.137 119.300 0.066 0.000 3.292 52 C HA 0.717 5.179 4.460 0.004 0.000 0.338 52 C C -0.780 174.209 174.990 -0.001 0.000 1.323 52 C CA -0.262 58.766 59.018 0.017 0.000 1.232 52 C CB 1.551 29.301 27.740 0.017 0.000 1.517 52 C HN 1.034 nan 8.230 nan 0.000 0.470 53 Q N 2.389 122.176 119.800 -0.022 0.000 2.636 53 Q HA 0.287 4.630 4.340 0.004 0.000 0.233 53 Q C 0.655 176.658 176.000 0.006 0.000 1.143 53 Q CA -0.060 55.729 55.803 -0.023 0.000 0.969 53 Q CB 0.972 29.709 28.738 -0.002 0.000 1.185 53 Q HN 0.774 nan 8.270 nan 0.000 0.546 54 V N 2.010 121.915 119.914 -0.014 0.000 2.636 54 V HA -0.267 3.855 4.120 0.004 0.000 0.258 54 V C 1.517 177.613 176.094 0.002 0.000 1.092 54 V CA 2.332 64.637 62.300 0.007 0.000 1.110 54 V CB -0.508 31.305 31.823 -0.016 0.000 0.685 54 V HN 0.726 nan 8.190 nan 0.000 0.481 55 D N -2.015 118.374 120.400 -0.018 0.000 2.342 55 D HA -0.060 4.582 4.640 0.004 0.000 0.221 55 D C 0.767 177.063 176.300 -0.008 0.000 1.101 55 D CA -0.358 53.629 54.000 -0.021 0.000 0.837 55 D CB -0.494 40.273 40.800 -0.054 0.000 0.938 55 D HN 0.472 nan 8.370 nan 0.000 0.508 56 H N 1.812 120.846 119.070 -0.061 0.000 2.886 56 H HA 0.059 4.618 4.556 0.005 0.000 0.329 56 H C -1.518 173.787 175.328 -0.037 0.000 1.044 56 H CA -0.936 55.073 56.048 -0.066 0.000 1.456 56 H CB 1.716 31.427 29.762 -0.085 0.000 1.464 56 H HN -0.141 nan 8.280 nan 0.000 0.573 57 P HA -0.126 nan 4.420 nan 0.000 0.218 57 P C 0.813 178.226 177.300 0.188 0.000 1.148 57 P CA 1.186 64.336 63.100 0.082 0.000 0.822 57 P CB 0.416 32.126 31.700 0.017 0.000 0.784 58 D N -1.908 118.714 120.400 0.369 0.000 2.347 58 D HA 0.069 4.712 4.640 0.004 0.000 0.213 58 D C 1.688 178.032 176.300 0.073 0.000 0.985 58 D CA 0.772 54.888 54.000 0.192 0.000 0.879 58 D CB 0.220 41.145 40.800 0.209 0.000 0.919 58 D HN 0.231 nan 8.370 nan 0.000 0.526 59 L N -0.426 120.842 121.223 0.075 0.000 2.586 59 L HA 0.269 4.612 4.340 0.004 0.000 0.204 59 L C 2.418 179.301 176.870 0.022 0.000 1.053 59 L CA 0.381 55.225 54.840 0.007 0.000 0.856 59 L CB -0.556 41.477 42.059 -0.043 0.000 1.192 59 L HN -0.195 nan 8.230 nan 0.000 0.484 60 A N 1.953 124.801 122.820 0.048 0.000 1.941 60 A HA -0.356 3.967 4.320 0.004 0.000 0.233 60 A C 2.054 179.651 177.584 0.021 0.000 1.649 60 A CA 2.905 54.961 52.037 0.032 0.000 0.726 60 A CB -0.951 18.066 19.000 0.029 0.000 0.843 60 A HN 0.716 nan 8.150 nan 0.000 0.511 61 E N -2.062 118.149 120.200 0.017 0.000 2.481 61 E HA -0.022 4.330 4.350 0.004 0.000 0.195 61 E C 1.590 178.193 176.600 0.005 0.000 1.047 61 E CA 0.216 56.622 56.400 0.011 0.000 0.867 61 E CB -0.038 29.666 29.700 0.006 0.000 0.858 61 E HN 0.521 nan 8.360 nan 0.000 0.513 62 R N 0.581 121.081 120.500 -0.001 0.000 2.254 62 R HA 0.300 4.643 4.340 0.004 0.000 0.195 62 R C 0.851 177.149 176.300 -0.003 0.000 0.957 62 R CA 0.052 56.147 56.100 -0.008 0.000 1.024 62 R CB 0.157 30.442 30.300 -0.025 0.000 0.952 62 R HN 0.238 nan 8.270 nan 0.000 0.484 63 I N 1.789 122.358 120.570 -0.001 0.000 2.532 63 I HA 0.074 4.247 4.170 0.004 0.000 0.292 63 I C 1.818 177.939 176.117 0.006 0.000 1.014 63 I CA -0.013 61.276 61.300 -0.018 0.000 1.340 63 I CB 1.153 39.147 38.000 -0.011 0.000 1.422 63 I HN -0.020 nan 8.210 nan 0.000 0.528 64 I N 0.822 121.385 120.570 -0.011 0.000 4.244 64 I HA 0.572 4.745 4.170 0.004 0.000 0.318 64 I C 0.650 176.807 176.117 0.066 0.000 1.282 64 I CA 0.009 61.357 61.300 0.080 0.000 1.276 64 I CB 0.813 38.934 38.000 0.200 0.000 1.183 64 I HN 0.604 nan 8.210 nan 0.000 0.431 65 G N 0.116 108.791 108.800 -0.208 0.000 2.349 65 G HA2 0.554 4.516 3.960 0.004 0.000 0.294 65 G HA3 0.554 4.516 3.960 0.004 0.000 0.294 65 G C -1.275 172.654 174.900 -1.619 0.000 1.380 65 G CA -0.151 44.708 45.100 -0.403 0.000 0.811 65 G HN 0.573 nan 8.290 nan 0.000 0.519 66 G N -2.280 105.252 108.800 -2.113 0.000 2.441 66 G HA2 0.706 4.669 3.960 0.004 0.000 0.294 66 G HA3 0.706 4.669 3.960 0.004 0.000 0.294 66 G C -2.056 172.045 174.900 -1.331 0.000 1.393 66 G CA 0.306 43.796 45.100 -2.684 0.000 0.796 66 G HN 1.701 nan 8.290 nan 0.000 0.494 67 V N -0.064 119.403 119.914 -0.745 0.000 3.087 67 V HA 0.757 4.880 4.120 0.004 0.000 0.306 67 V C -1.452 174.579 176.094 -0.105 0.000 1.187 67 V CA -0.964 61.204 62.300 -0.219 0.000 0.999 67 V CB 2.404 33.989 31.823 -0.396 0.000 1.049 67 V HN 1.110 nan 8.190 nan 0.000 0.431 68 N N 4.188 122.873 118.700 -0.025 0.000 2.372 68 N HA 0.539 5.282 4.740 0.004 0.000 0.285 68 N C -0.967 174.403 175.510 -0.233 0.000 1.008 68 N CA -0.390 52.613 53.050 -0.078 0.000 0.880 68 N CB 1.464 39.971 38.487 0.033 0.000 1.239 68 N HN 0.586 nan 8.380 nan 0.000 0.484 69 L N 2.175 123.184 121.223 -0.356 0.000 3.096 69 L HA 0.376 4.719 4.340 0.004 0.000 0.272 69 L C 0.173 176.439 176.870 -1.006 0.000 1.311 69 L CA -0.169 54.372 54.840 -0.499 0.000 0.943 69 L CB 0.560 42.392 42.059 -0.379 0.000 1.348 69 L HN 0.548 nan 8.230 nan 0.000 0.562 70 T N -1.705 112.294 114.554 -0.925 0.000 2.716 70 T HA 0.345 4.697 4.350 0.004 0.000 0.286 70 T C 0.917 175.170 174.700 -0.745 0.000 1.052 70 T CA -0.029 61.281 62.100 -1.316 0.000 1.024 70 T CB 1.799 70.192 68.868 -0.790 0.000 1.349 70 T HN 0.236 nan 8.240 nan 0.000 0.525 71 T N -0.953 113.302 114.554 -0.498 0.000 3.023 71 T HA 0.265 4.618 4.350 0.004 0.000 0.253 71 T C -0.061 174.512 174.700 -0.211 0.000 1.038 71 T CA -0.323 61.656 62.100 -0.202 0.000 0.962 71 T CB -0.076 68.805 68.868 0.022 0.000 1.018 71 T HN 0.374 nan 8.240 nan 0.000 0.521 72 D N 2.433 122.609 120.400 -0.373 0.000 2.443 72 D HA 0.202 4.844 4.640 0.004 0.000 0.239 72 D C 0.121 176.085 176.300 -0.560 0.000 1.136 72 D CA 0.291 53.955 54.000 -0.560 0.000 0.879 72 D CB -0.030 40.178 40.800 -0.986 0.000 1.195 72 D HN 0.359 nan 8.370 nan 0.000 0.443 73 Y N -0.098 120.174 120.300 -0.047 0.000 4.668 73 Y HA -0.194 4.359 4.550 0.004 0.000 0.234 73 Y C 1.444 177.314 175.900 -0.050 0.000 1.056 73 Y CA 0.680 58.748 58.100 -0.052 0.000 2.025 73 Y CB -1.970 36.448 38.460 -0.071 0.000 1.613 73 Y HN 0.694 nan 8.280 nan 0.000 0.653 74 G N -1.941 106.882 108.800 0.038 0.000 3.330 74 G HA2 0.133 4.096 3.960 0.004 0.000 0.197 74 G HA3 0.133 4.096 3.960 0.004 0.000 0.197 74 G C 0.508 175.399 174.900 -0.015 0.000 1.284 74 G CA -0.288 44.822 45.100 0.018 0.000 0.921 74 G HN 1.249 nan 8.290 nan 0.000 0.466 75 G N 1.156 109.928 108.800 -0.047 0.000 2.377 75 G HA2 0.482 4.445 3.960 0.004 0.000 0.316 75 G HA3 0.482 4.445 3.960 0.004 0.000 0.316 75 G C -0.797 174.089 174.900 -0.022 0.000 1.115 75 G CA 0.481 45.545 45.100 -0.060 0.000 0.952 75 G HN 0.374 nan 8.290 nan 0.000 0.441 76 D N 2.317 122.736 120.400 0.032 0.000 2.349 76 D HA -0.030 4.613 4.640 0.004 0.000 0.266 76 D C 1.308 177.629 176.300 0.035 0.000 1.293 76 D CA 0.021 54.039 54.000 0.031 0.000 0.926 76 D CB 0.635 41.456 40.800 0.034 0.000 1.090 76 D HN 0.533 nan 8.370 nan 0.000 0.502 77 E N 1.776 121.984 120.200 0.014 0.000 2.273 77 E HA -0.158 4.194 4.350 0.004 0.000 0.198 77 E C 0.826 177.478 176.600 0.087 0.000 1.002 77 E CA 1.144 57.552 56.400 0.013 0.000 0.828 77 E CB 0.203 29.909 29.700 0.010 0.000 0.747 77 E HN 0.533 nan 8.360 nan 0.000 0.491 78 T N 0.407 115.010 114.554 0.082 0.000 3.144 78 T HA 0.003 4.356 4.350 0.004 0.000 0.249 78 T C 0.378 175.033 174.700 -0.075 0.000 1.089 78 T CA -0.014 62.145 62.100 0.097 0.000 0.989 78 T CB -0.031 68.858 68.868 0.035 0.000 0.992 78 T HN -0.045 nan 8.240 nan 0.000 0.540 79 N N 1.669 120.333 118.700 -0.059 0.000 2.800 79 N HA 0.206 4.949 4.740 0.004 0.000 0.240 79 N C -0.583 174.914 175.510 -0.022 0.000 1.096 79 N CA -1.185 51.728 53.050 -0.228 0.000 0.877 79 N CB 0.024 38.407 38.487 -0.174 0.000 1.138 79 N HN 0.275 nan 8.380 nan 0.000 0.509 80 F N 0.868 120.806 119.950 -0.020 0.000 2.916 80 F HA 0.437 4.967 4.527 0.004 0.000 0.294 80 F C 0.930 176.721 175.800 -0.015 0.000 1.189 80 F CA -1.121 56.870 58.000 -0.014 0.000 1.369 80 F CB -0.874 38.047 39.000 -0.132 0.000 0.961 80 F HN 0.117 nan 8.300 nan 0.000 0.508 81 S N -0.671 114.954 115.700 -0.124 0.000 2.608 81 S HA 0.170 4.643 4.470 0.004 0.000 0.261 81 S C -0.355 174.289 174.600 0.073 0.000 1.314 81 S CA -0.658 57.468 58.200 -0.124 0.000 0.992 81 S CB 1.222 64.232 63.200 -0.317 0.000 0.935 81 S HN 0.360 nan 8.310 nan 0.000 0.564 82 D N -0.358 120.057 120.400 0.026 0.000 2.349 82 D HA 0.252 4.895 4.640 0.004 0.000 0.232 82 D C 0.340 176.672 176.300 0.054 0.000 1.071 82 D CA -0.676 53.358 54.000 0.057 0.000 0.832 82 D CB 0.421 41.214 40.800 -0.012 0.000 1.086 82 D HN 0.775 nan 8.370 nan 0.000 0.504 83 N N 2.510 121.286 118.700 0.127 0.000 2.230 83 N HA -0.012 4.731 4.740 0.004 0.000 0.202 83 N C 0.682 176.238 175.510 0.078 0.000 1.119 83 N CA -0.452 52.665 53.050 0.112 0.000 0.851 83 N CB 0.493 39.101 38.487 0.201 0.000 0.990 83 N HN 0.200 nan 8.380 nan 0.000 0.497 84 N N 0.662 119.402 118.700 0.067 0.000 2.591 84 N HA 0.054 4.797 4.740 0.004 0.000 0.200 84 N C 1.286 176.821 175.510 0.043 0.000 1.040 84 N CA 1.633 54.738 53.050 0.093 0.000 0.911 84 N CB 0.781 39.356 38.487 0.146 0.000 1.259 84 N HN 0.362 nan 8.380 nan 0.000 0.438 85 G N 0.575 109.317 108.800 -0.097 0.000 2.376 85 G HA2 -0.266 3.697 3.960 0.004 0.000 0.208 85 G HA3 -0.266 3.697 3.960 0.004 0.000 0.208 85 G C 0.965 175.802 174.900 -0.105 0.000 1.032 85 G CA 0.477 45.278 45.100 -0.499 0.000 0.641 85 G HN 0.546 nan 8.290 nan 0.000 0.503 86 H N 1.672 120.800 119.070 0.098 0.000 2.357 86 H HA -0.130 4.428 4.556 0.004 0.000 0.296 86 H C 2.655 178.024 175.328 0.068 0.000 1.108 86 H CA 2.809 58.913 56.048 0.093 0.000 1.273 86 H CB -0.552 29.253 29.762 0.071 0.000 1.367 86 H HN 0.510 nan 8.280 nan 0.000 0.498 87 G N -0.713 108.130 108.800 0.071 0.000 2.408 87 G HA2 -0.216 3.746 3.960 0.004 0.000 0.217 87 G HA3 -0.216 3.746 3.960 0.004 0.000 0.217 87 G C 1.776 176.639 174.900 -0.062 0.000 1.150 87 G CA 1.099 46.208 45.100 0.016 0.000 0.776 87 G HN 0.427 nan 8.290 nan 0.000 0.542 88 T N -0.135 114.371 114.554 -0.080 0.000 2.788 88 T HA -0.133 4.220 4.350 0.004 0.000 0.268 88 T C 1.996 176.631 174.700 -0.110 0.000 1.044 88 T CA 1.592 63.620 62.100 -0.121 0.000 1.139 88 T CB -0.321 68.443 68.868 -0.173 0.000 0.867 88 T HN 0.528 nan 8.240 nan 0.000 0.454 89 H N 0.757 119.738 119.070 -0.148 0.000 2.293 89 H HA -0.044 4.514 4.556 0.004 0.000 0.300 89 H C 2.130 177.343 175.328 -0.192 0.000 1.082 89 H CA 1.680 57.662 56.048 -0.110 0.000 1.308 89 H CB -0.496 29.218 29.762 -0.079 0.000 1.375 89 H HN 0.083 nan 8.280 nan 0.000 0.495 90 V N 0.952 120.774 119.914 -0.153 0.000 2.231 90 V HA -0.343 3.780 4.120 0.004 0.000 0.248 90 V C 2.761 178.770 176.094 -0.141 0.000 1.054 90 V CA 1.936 64.138 62.300 -0.164 0.000 1.015 90 V CB -1.443 30.284 31.823 -0.160 0.000 0.638 90 V HN 0.725 nan 8.190 nan 0.000 0.444 91 A N 0.582 123.329 122.820 -0.122 0.000 1.915 91 A HA -0.263 4.059 4.320 0.004 0.000 0.220 91 A C 2.447 179.949 177.584 -0.137 0.000 1.198 91 A CA 2.518 54.489 52.037 -0.110 0.000 0.647 91 A CB -1.525 17.412 19.000 -0.105 0.000 0.825 91 A HN 0.610 nan 8.150 nan 0.000 0.456 92 G N -1.939 106.749 108.800 -0.187 0.000 2.469 92 G HA2 -0.189 3.774 3.960 0.004 0.000 0.220 92 G HA3 -0.189 3.774 3.960 0.004 0.000 0.220 92 G C 1.544 176.335 174.900 -0.182 0.000 1.136 92 G CA 1.735 46.717 45.100 -0.198 0.000 0.759 92 G HN 0.473 nan 8.290 nan 0.000 0.562 93 T N 0.086 114.502 114.554 -0.231 0.000 3.009 93 T HA 0.054 4.407 4.350 0.004 0.000 0.258 93 T C 2.595 177.178 174.700 -0.195 0.000 1.063 93 T CA 0.699 62.637 62.100 -0.270 0.000 1.139 93 T CB 0.067 68.676 68.868 -0.431 0.000 0.890 93 T HN 0.078 nan 8.240 nan 0.000 0.471 94 V N 1.213 121.043 119.914 -0.139 0.000 2.261 94 V HA 0.032 4.155 4.120 0.004 0.000 0.246 94 V C 1.947 178.015 176.094 -0.042 0.000 1.047 94 V CA 1.751 64.007 62.300 -0.073 0.000 1.015 94 V CB -0.503 31.288 31.823 -0.053 0.000 0.642 94 V HN 0.520 nan 8.190 nan 0.000 0.446 95 A N -1.430 121.356 122.820 -0.057 0.000 2.515 95 A HA 0.705 5.027 4.320 0.004 0.000 0.253 95 A C 0.552 178.098 177.584 -0.063 0.000 0.863 95 A CA 0.307 52.312 52.037 -0.052 0.000 1.124 95 A CB -0.326 18.647 19.000 -0.044 0.000 1.214 95 A HN 0.551 nan 8.150 nan 0.000 0.470 96 A N 0.477 123.260 122.820 -0.063 0.000 2.555 96 A HA 0.515 4.838 4.320 0.004 0.000 0.233 96 A C 0.856 178.411 177.584 -0.048 0.000 1.060 96 A CA 0.781 52.788 52.037 -0.049 0.000 0.759 96 A CB -0.057 18.924 19.000 -0.033 0.000 0.995 96 A HN 1.823 nan 8.150 nan 0.000 0.506 97 A N 1.511 124.312 122.820 -0.031 0.000 2.269 97 A HA 0.586 4.909 4.320 0.004 0.000 0.319 97 A C 0.040 177.595 177.584 -0.047 0.000 1.110 97 A CA -0.607 51.397 52.037 -0.056 0.000 0.847 97 A CB 0.389 19.367 19.000 -0.037 0.000 1.161 97 A HN 0.813 nan 8.150 nan 0.000 0.497 98 E N 0.907 121.058 120.200 -0.083 0.000 2.001 98 E HA 0.256 4.609 4.350 0.004 0.000 0.279 98 E C -0.028 176.552 176.600 -0.032 0.000 1.045 98 E CA 0.115 56.476 56.400 -0.065 0.000 0.833 98 E CB 0.411 30.043 29.700 -0.113 0.000 1.077 98 E HN 0.680 nan 8.360 nan 0.000 0.397 99 T N -0.529 114.023 114.554 -0.003 0.000 3.084 99 T HA 0.271 4.624 4.350 0.004 0.000 0.270 99 T C 1.359 176.066 174.700 0.011 0.000 1.008 99 T CA -0.008 62.097 62.100 0.009 0.000 0.900 99 T CB 0.584 69.471 68.868 0.032 0.000 1.084 99 T HN 0.578 nan 8.240 nan 0.000 0.538 100 G N 1.500 110.304 108.800 0.007 0.000 2.168 100 G HA2 -0.196 3.766 3.960 0.004 0.000 0.263 100 G HA3 -0.196 3.766 3.960 0.004 0.000 0.263 100 G C 0.201 175.106 174.900 0.009 0.000 0.977 100 G CA 0.616 45.721 45.100 0.009 0.000 0.659 100 G HN 1.690 nan 8.290 nan 0.000 0.533 101 S N -2.580 113.128 115.700 0.013 0.000 2.587 101 S HA 0.882 5.355 4.470 0.004 0.000 0.269 101 S C 0.920 175.525 174.600 0.009 0.000 1.154 101 S CA 0.660 58.863 58.200 0.004 0.000 0.824 101 S CB 1.594 64.804 63.200 0.017 0.000 1.118 101 S HN 2.384 nan 8.310 nan 0.000 0.462 102 G N 0.474 109.239 108.800 -0.059 0.000 2.523 102 G HA2 -0.014 3.949 3.960 0.004 0.000 0.271 102 G HA3 -0.014 3.949 3.960 0.004 0.000 0.271 102 G C -0.298 174.465 174.900 -0.228 0.000 1.146 102 G CA 0.166 45.154 45.100 -0.186 0.000 0.961 102 G HN 1.896 nan 8.290 nan 0.000 0.549 103 V N -0.644 119.222 119.914 -0.080 0.000 3.130 103 V HA 0.815 4.937 4.120 0.004 0.000 0.310 103 V C -0.689 175.417 176.094 0.020 0.000 1.158 103 V CA 0.123 62.389 62.300 -0.056 0.000 1.029 103 V CB 1.937 33.729 31.823 -0.053 0.000 1.057 103 V HN 1.996 nan 8.190 nan 0.000 0.436 104 V N 3.079 123.010 119.914 0.029 0.000 2.760 104 V HA 0.944 5.067 4.120 0.004 0.000 0.309 104 V C 0.190 176.324 176.094 0.067 0.000 1.077 104 V CA 0.536 62.860 62.300 0.039 0.000 0.910 104 V CB 1.772 33.628 31.823 0.055 0.000 1.008 104 V HN 1.128 nan 8.190 nan 0.000 0.424 105 G N 3.319 112.137 108.800 0.030 0.000 2.510 105 G HA2 0.437 4.399 3.960 0.004 0.000 0.280 105 G HA3 0.437 4.399 3.960 0.004 0.000 0.280 105 G C 0.700 175.689 174.900 0.149 0.000 1.386 105 G CA 0.252 45.369 45.100 0.028 0.000 1.047 105 G HN 0.859 nan 8.290 nan 0.000 0.527 106 V N 0.182 120.174 119.914 0.129 0.000 2.649 106 V HA 0.233 4.356 4.120 0.004 0.000 0.248 106 V C 1.669 177.980 176.094 0.362 0.000 1.054 106 V CA 1.753 64.210 62.300 0.261 0.000 1.073 106 V CB 0.052 31.963 31.823 0.147 0.000 0.699 106 V HN 0.780 nan 8.190 nan 0.000 0.463 107 A N 0.708 123.612 122.820 0.140 0.000 2.978 107 A HA 0.555 4.878 4.320 0.004 0.000 0.341 107 A C -1.835 175.691 177.584 -0.098 0.000 1.105 107 A CA -1.012 51.048 52.037 0.037 0.000 0.819 107 A CB 0.427 19.455 19.000 0.045 0.000 1.080 107 A HN 0.254 nan 8.150 nan 0.000 0.476 108 P HA 0.009 nan 4.420 nan 0.000 0.244 108 P C 0.479 177.653 177.300 -0.210 0.000 1.211 108 P CA 0.978 63.921 63.100 -0.261 0.000 0.760 108 P CB 0.341 31.781 31.700 -0.433 0.000 0.961 109 K N -1.043 119.250 120.400 -0.179 0.000 2.438 109 K HA 0.366 4.688 4.320 0.004 0.000 0.206 109 K C 0.539 177.105 176.600 -0.056 0.000 1.081 109 K CA -0.260 55.958 56.287 -0.114 0.000 1.053 109 K CB 0.304 32.730 32.500 -0.123 0.000 0.908 109 K HN -0.051 nan 8.250 nan 0.000 0.556 110 A N 0.674 123.468 122.820 -0.044 0.000 2.386 110 A HA 0.266 4.588 4.320 0.004 0.000 0.248 110 A C -0.351 177.229 177.584 -0.005 0.000 1.082 110 A CA -0.016 52.016 52.037 -0.009 0.000 0.789 110 A CB 0.214 19.214 19.000 0.001 0.000 1.025 110 A HN 0.158 nan 8.150 nan 0.000 0.490 111 D N -0.094 120.317 120.400 0.019 0.000 2.326 111 D HA 0.600 5.242 4.640 0.004 0.000 0.251 111 D C -0.774 175.538 176.300 0.021 0.000 1.023 111 D CA 0.044 54.060 54.000 0.026 0.000 0.966 111 D CB 1.508 42.344 40.800 0.061 0.000 1.156 111 D HN 0.378 nan 8.370 nan 0.000 0.494 112 L N 1.405 122.629 121.223 0.001 0.000 2.381 112 L HA 0.399 4.741 4.340 0.004 0.000 0.274 112 L C -0.970 175.856 176.870 -0.072 0.000 0.988 112 L CA -0.888 53.935 54.840 -0.027 0.000 0.824 112 L CB 1.781 43.808 42.059 -0.053 0.000 1.263 112 L HN 0.218 nan 8.230 nan 0.000 0.410 113 F N 5.122 124.929 119.950 -0.238 0.000 2.402 113 F HA 0.551 5.080 4.527 0.004 0.000 0.355 113 F C -0.372 175.210 175.800 -0.363 0.000 1.123 113 F CA -0.714 57.037 58.000 -0.414 0.000 1.021 113 F CB 0.914 39.534 39.000 -0.633 0.000 1.160 113 F HN 0.144 nan 8.300 nan 0.000 0.451 114 I N 7.841 127.853 120.570 -0.930 0.000 2.331 114 I HA 0.326 4.499 4.170 0.004 0.000 0.292 114 I C -0.274 175.531 176.117 -0.520 0.000 0.998 114 I CA -0.619 60.357 61.300 -0.540 0.000 1.267 114 I CB 1.185 38.951 38.000 -0.390 0.000 1.386 114 I HN 0.527 nan 8.210 nan 0.000 0.476 115 I N 5.921 126.376 120.570 -0.192 0.000 2.420 115 I HA 0.239 4.412 4.170 0.004 0.000 0.282 115 I C 0.296 176.390 176.117 -0.038 0.000 1.019 115 I CA -0.674 60.559 61.300 -0.113 0.000 1.130 115 I CB 1.498 39.502 38.000 0.006 0.000 1.262 115 I HN 0.492 nan 8.210 nan 0.000 0.454 116 K N 5.749 126.126 120.400 -0.037 0.000 2.315 116 K HA 0.472 4.795 4.320 0.004 0.000 0.291 116 K C 0.462 177.027 176.600 -0.057 0.000 1.074 116 K CA 0.046 56.328 56.287 -0.008 0.000 0.936 116 K CB 0.747 33.258 32.500 0.019 0.000 1.049 116 K HN 0.791 nan 8.250 nan 0.000 0.471 117 A N 5.842 128.676 122.820 0.024 0.000 2.545 117 A HA 0.295 4.617 4.320 0.004 0.000 0.263 117 A C -0.372 177.355 177.584 0.238 0.000 1.202 117 A CA -0.405 51.682 52.037 0.084 0.000 0.959 117 A CB 0.337 19.421 19.000 0.140 0.000 1.124 117 A HN 0.609 nan 8.150 nan 0.000 0.543 118 L N -0.066 121.253 121.223 0.161 0.000 2.354 118 L HA 0.548 4.890 4.340 0.004 0.000 0.264 118 L C -0.094 176.853 176.870 0.128 0.000 1.008 118 L CA -0.665 54.297 54.840 0.204 0.000 0.819 118 L CB 2.380 44.541 42.059 0.170 0.000 1.339 118 L HN 0.131 nan 8.230 nan 0.000 0.420 119 S N -0.161 115.629 115.700 0.150 0.000 2.719 119 S HA 0.346 4.818 4.470 0.004 0.000 0.285 119 S C 1.151 175.793 174.600 0.069 0.000 1.137 119 S CA -0.050 58.188 58.200 0.064 0.000 1.012 119 S CB 1.377 64.630 63.200 0.088 0.000 1.134 119 S HN 0.869 nan 8.310 nan 0.000 0.544 120 G N 1.927 110.755 108.800 0.046 0.000 2.574 120 G HA2 -0.299 3.664 3.960 0.004 0.000 0.220 120 G HA3 -0.299 3.664 3.960 0.004 0.000 0.220 120 G C 0.789 175.739 174.900 0.084 0.000 1.173 120 G CA 1.434 46.576 45.100 0.071 0.000 0.772 120 G HN 0.901 nan 8.290 nan 0.000 0.585 121 D N 0.395 120.840 120.400 0.075 0.000 2.338 121 D HA 0.166 4.809 4.640 0.004 0.000 0.239 121 D C 1.635 177.986 176.300 0.086 0.000 1.095 121 D CA 0.766 54.809 54.000 0.072 0.000 0.888 121 D CB -0.438 40.395 40.800 0.055 0.000 0.899 121 D HN 0.585 nan 8.370 nan 0.000 0.525 122 G N 1.122 109.986 108.800 0.106 0.000 2.162 122 G HA2 -0.310 3.653 3.960 0.004 0.000 0.260 122 G HA3 -0.310 3.653 3.960 0.004 0.000 0.260 122 G C 0.331 175.310 174.900 0.131 0.000 0.976 122 G CA 0.485 45.656 45.100 0.118 0.000 0.655 122 G HN 0.675 nan 8.290 nan 0.000 0.533 123 S N -0.522 115.256 115.700 0.129 0.000 2.541 123 S HA 0.854 5.326 4.470 0.004 0.000 0.283 123 S C 0.292 175.004 174.600 0.186 0.000 1.196 123 S CA 0.145 58.426 58.200 0.135 0.000 1.062 123 S CB 2.619 65.869 63.200 0.084 0.000 1.009 123 S HN 1.703 nan 8.310 nan 0.000 0.502 124 G N 0.644 109.546 108.800 0.171 0.000 2.694 124 G HA2 0.562 4.525 3.960 0.004 0.000 0.290 124 G HA3 0.562 4.525 3.960 0.004 0.000 0.290 124 G C -1.535 173.253 174.900 -0.186 0.000 1.386 124 G CA -0.897 44.297 45.100 0.157 0.000 0.872 124 G HN 0.709 nan 8.290 nan 0.000 0.475 125 E N 0.462 120.210 120.200 -0.752 0.000 2.266 125 E HA 0.190 4.543 4.350 0.004 0.000 0.277 125 E C 1.415 177.672 176.600 -0.572 0.000 1.018 125 E CA -0.700 55.214 56.400 -0.810 0.000 0.840 125 E CB 1.963 30.782 29.700 -1.468 0.000 1.082 125 E HN 0.563 nan 8.360 nan 0.000 0.395 126 M N 3.130 122.458 119.600 -0.454 0.000 2.116 126 M HA -0.193 4.289 4.480 0.004 0.000 0.255 126 M C 1.544 177.592 176.300 -0.420 0.000 1.075 126 M CA 2.668 57.597 55.300 -0.619 0.000 1.087 126 M CB -0.889 31.544 32.600 -0.278 0.000 1.340 126 M HN 0.592 nan 8.290 nan 0.000 0.402 127 G N -0.598 108.021 108.800 -0.300 0.000 2.446 127 G HA2 -0.217 3.746 3.960 0.004 0.000 0.217 127 G HA3 -0.217 3.746 3.960 0.004 0.000 0.217 127 G C 1.030 175.951 174.900 0.034 0.000 1.168 127 G CA 0.903 45.927 45.100 -0.126 0.000 0.771 127 G HN 0.689 nan 8.290 nan 0.000 0.551 128 W N 0.611 121.847 121.300 -0.107 0.000 2.468 128 W HA 0.128 4.791 4.660 0.004 0.000 0.262 128 W C 2.213 178.689 176.519 -0.072 0.000 1.241 128 W CA 0.018 57.317 57.345 -0.077 0.000 1.232 128 W CB -0.671 28.751 29.460 -0.064 0.000 1.124 128 W HN 0.248 nan 8.180 nan 0.000 0.597 129 I N -0.407 120.210 120.570 0.078 0.000 2.628 129 I HA -0.042 4.130 4.170 0.004 0.000 0.255 129 I C 2.569 178.720 176.117 0.057 0.000 1.119 129 I CA 1.016 62.343 61.300 0.045 0.000 1.448 129 I CB -1.007 36.959 38.000 -0.056 0.000 1.133 129 I HN -0.204 nan 8.210 nan 0.000 0.438 130 A N 1.317 124.146 122.820 0.014 0.000 1.948 130 A HA -0.253 4.070 4.320 0.004 0.000 0.220 130 A C 2.286 179.923 177.584 0.088 0.000 1.177 130 A CA 1.891 53.959 52.037 0.053 0.000 0.636 130 A CB -0.495 18.517 19.000 0.020 0.000 0.815 130 A HN 0.340 nan 8.150 nan 0.000 0.449 131 K N -0.511 119.948 120.400 0.098 0.000 2.025 131 K HA 0.030 4.352 4.320 0.004 0.000 0.207 131 K C 2.352 179.043 176.600 0.152 0.000 1.049 131 K CA 0.965 57.324 56.287 0.119 0.000 0.933 131 K CB -0.368 32.199 32.500 0.112 0.000 0.714 131 K HN 0.416 nan 8.250 nan 0.000 0.438 132 A N 1.512 124.409 122.820 0.128 0.000 1.958 132 A HA -0.206 4.116 4.320 0.004 0.000 0.221 132 A C 2.119 179.813 177.584 0.183 0.000 1.178 132 A CA 1.549 53.666 52.037 0.134 0.000 0.642 132 A CB -0.639 18.427 19.000 0.109 0.000 0.816 132 A HN 0.216 nan 8.150 nan 0.000 0.453 133 I N -1.236 119.436 120.570 0.171 0.000 2.333 133 I HA -0.181 3.992 4.170 0.004 0.000 0.246 133 I C 2.652 178.901 176.117 0.222 0.000 1.106 133 I CA 0.948 62.356 61.300 0.180 0.000 1.411 133 I CB -0.186 37.916 38.000 0.171 0.000 1.082 133 I HN 0.273 nan 8.210 nan 0.000 0.420 134 R N -0.649 119.996 120.500 0.241 0.000 2.148 134 R HA -0.168 4.174 4.340 0.004 0.000 0.223 134 R C 2.201 178.667 176.300 0.277 0.000 1.088 134 R CA 1.201 57.480 56.100 0.299 0.000 0.985 134 R CB -0.462 29.936 30.300 0.163 0.000 0.880 134 R HN 0.334 nan 8.270 nan 0.000 0.451 135 Y N 1.555 121.933 120.300 0.130 0.000 2.163 135 Y HA -0.137 4.416 4.550 0.004 0.000 0.288 135 Y C 2.463 178.421 175.900 0.096 0.000 1.136 135 Y CA 1.358 59.528 58.100 0.116 0.000 1.147 135 Y CB -0.276 38.246 38.460 0.103 0.000 0.987 135 Y HN 0.036 nan 8.280 nan 0.000 0.509 136 A N -0.923 122.035 122.820 0.230 0.000 1.978 136 A HA -0.164 4.159 4.320 0.004 0.000 0.220 136 A C 2.250 179.863 177.584 0.048 0.000 1.170 136 A CA 2.001 54.093 52.037 0.092 0.000 0.636 136 A CB -1.204 17.864 19.000 0.113 0.000 0.810 136 A HN 0.345 nan 8.150 nan 0.000 0.448 137 V N 0.067 120.021 119.914 0.067 0.000 2.346 137 V HA -0.136 3.986 4.120 0.004 0.000 0.244 137 V C 1.820 177.897 176.094 -0.029 0.000 1.037 137 V CA 2.077 64.371 62.300 -0.010 0.000 1.029 137 V CB -0.550 31.241 31.823 -0.054 0.000 0.663 137 V HN 0.469 nan 8.190 nan 0.000 0.454 138 D N -1.952 118.459 120.400 0.018 0.000 2.333 138 D HA -0.031 4.612 4.640 0.004 0.000 0.208 138 D C 0.641 176.857 176.300 -0.141 0.000 0.984 138 D CA -0.104 53.877 54.000 -0.031 0.000 0.873 138 D CB -0.080 40.736 40.800 0.028 0.000 0.935 138 D HN 0.546 nan 8.370 nan 0.000 0.521 139 W N 3.189 124.251 121.300 -0.396 0.000 2.322 139 W HA 0.062 4.725 4.660 0.004 0.000 0.328 139 W C 0.289 176.601 176.519 -0.344 0.000 1.395 139 W CA 0.035 57.074 57.345 -0.510 0.000 1.267 139 W CB 0.447 29.436 29.460 -0.786 0.000 1.259 139 W HN -0.309 nan 8.180 nan 0.000 0.560 140 R N 4.252 124.078 120.500 -1.123 0.000 2.873 140 R HA 0.621 4.963 4.340 0.004 0.000 0.264 140 R C 0.360 175.632 176.300 -1.713 0.000 1.026 140 R CA -0.607 54.830 56.100 -1.105 0.000 1.002 140 R CB 1.100 31.056 30.300 -0.573 0.000 1.174 140 R HN 0.720 nan 8.270 nan 0.000 0.488 141 G N 0.472 108.553 108.800 -1.197 0.000 2.532 141 G HA2 0.326 4.288 3.960 0.004 0.000 0.291 141 G HA3 0.326 4.288 3.960 0.004 0.000 0.291 141 G C -1.737 172.960 174.900 -0.338 0.000 1.349 141 G CA -0.952 43.680 45.100 -0.780 0.000 1.038 141 G HN 0.237 nan 8.290 nan 0.000 0.518 142 P HA 0.015 nan 4.420 nan 0.000 0.218 142 P C 1.242 178.493 177.300 -0.081 0.000 1.149 142 P CA 1.187 64.248 63.100 -0.065 0.000 0.817 142 P CB 0.339 32.043 31.700 0.007 0.000 0.785 143 K N -1.436 118.910 120.400 -0.089 0.000 2.455 143 K HA 0.259 4.581 4.320 0.004 0.000 0.206 143 K C 0.426 176.957 176.600 -0.114 0.000 1.027 143 K CA 0.329 56.570 56.287 -0.078 0.000 1.113 143 K CB -0.019 32.456 32.500 -0.042 0.000 0.850 143 K HN 0.110 nan 8.250 nan 0.000 0.503 144 G N 2.821 111.509 108.800 -0.186 0.000 2.225 144 G HA2 -0.225 3.737 3.960 0.004 0.000 0.264 144 G HA3 -0.225 3.737 3.960 0.004 0.000 0.264 144 G C -0.284 174.492 174.900 -0.206 0.000 1.060 144 G CA 0.423 45.392 45.100 -0.218 0.000 0.833 144 G HN 0.476 nan 8.290 nan 0.000 0.498 145 E N 0.014 120.079 120.200 -0.225 0.000 2.283 145 E HA 0.639 4.992 4.350 0.004 0.000 0.267 145 E C 0.226 176.723 176.600 -0.172 0.000 1.045 145 E CA -0.429 55.890 56.400 -0.134 0.000 0.884 145 E CB 1.198 30.874 29.700 -0.039 0.000 1.106 145 E HN 0.803 nan 8.360 nan 0.000 0.408 146 Q N 0.501 120.285 119.800 -0.027 0.000 2.615 146 Q HA 0.484 4.827 4.340 0.004 0.000 0.298 146 Q C -0.726 175.344 176.000 0.118 0.000 1.023 146 Q CA -1.066 54.763 55.803 0.043 0.000 0.768 146 Q CB 1.336 30.047 28.738 -0.045 0.000 1.500 146 Q HN 0.538 nan 8.270 nan 0.000 0.441 147 M N 1.351 121.025 119.600 0.124 0.000 2.146 147 M HA 0.427 4.910 4.480 0.004 0.000 0.357 147 M C 0.293 176.615 176.300 0.035 0.000 1.261 147 M CA -0.583 54.763 55.300 0.076 0.000 1.106 147 M CB 0.989 33.621 32.600 0.054 0.000 1.612 147 M HN 0.509 nan 8.290 nan 0.000 0.470 148 R N 2.284 122.804 120.500 0.033 0.000 2.362 148 R HA 0.450 4.793 4.340 0.004 0.000 0.227 148 R C -0.235 176.083 176.300 0.030 0.000 0.905 148 R CA 0.294 56.406 56.100 0.020 0.000 1.067 148 R CB 0.092 30.404 30.300 0.019 0.000 1.078 148 R HN 0.683 nan 8.270 nan 0.000 0.516 149 I N 1.103 121.697 120.570 0.040 0.000 2.569 149 I HA 0.314 4.487 4.170 0.004 0.000 0.290 149 I C -0.902 175.248 176.117 0.054 0.000 1.088 149 I CA -0.788 60.541 61.300 0.048 0.000 1.047 149 I CB 2.466 40.496 38.000 0.050 0.000 1.237 149 I HN -0.301 nan 8.210 nan 0.000 0.421 150 I N 4.162 124.771 120.570 0.064 0.000 2.436 150 I HA 0.377 4.549 4.170 0.004 0.000 0.289 150 I C -0.080 176.086 176.117 0.081 0.000 1.010 150 I CA -0.445 60.901 61.300 0.076 0.000 1.098 150 I CB 1.746 39.798 38.000 0.087 0.000 1.266 150 I HN 0.457 nan 8.210 nan 0.000 0.434 151 T N 8.624 123.226 114.554 0.080 0.000 2.809 151 T HA 0.780 5.132 4.350 0.004 0.000 0.284 151 T C -0.532 174.228 174.700 0.101 0.000 0.992 151 T CA -0.547 61.604 62.100 0.085 0.000 0.957 151 T CB 0.430 69.340 68.868 0.069 0.000 0.942 151 T HN 0.570 nan 8.240 nan 0.000 0.439 152 M N 3.082 122.750 119.600 0.114 0.000 2.446 152 M HA 0.681 5.163 4.480 0.004 0.000 0.294 152 M C -0.615 175.764 176.300 0.131 0.000 1.158 152 M CA -0.898 54.482 55.300 0.133 0.000 0.899 152 M CB 2.409 35.096 32.600 0.143 0.000 1.687 152 M HN 0.425 nan 8.290 nan 0.000 0.455 153 S N 3.156 118.943 115.700 0.145 0.000 2.128 153 S HA 0.592 5.064 4.470 0.004 0.000 0.157 153 S C -0.992 173.649 174.600 0.067 0.000 1.650 153 S CA -0.659 57.606 58.200 0.109 0.000 1.269 153 S CB -0.357 62.926 63.200 0.139 0.000 1.227 153 S HN 0.789 nan 8.310 nan 0.000 0.405 154 L N -1.733 119.558 121.223 0.113 0.000 2.303 154 L HA 1.136 5.479 4.340 0.004 0.000 0.256 154 L C -0.040 176.961 176.870 0.218 0.000 1.034 154 L CA -0.824 54.115 54.840 0.165 0.000 0.832 154 L CB 0.919 43.113 42.059 0.225 0.000 1.403 154 L HN 0.360 nan 8.230 nan 0.000 0.419 155 G N -1.930 107.059 108.800 0.314 0.000 2.708 155 G HA2 0.798 4.761 3.960 0.004 0.000 0.289 155 G HA3 0.798 4.761 3.960 0.004 0.000 0.289 155 G C -1.386 173.385 174.900 -0.216 0.000 1.416 155 G CA -0.493 44.729 45.100 0.204 0.000 0.829 155 G HN 1.063 nan 8.290 nan 0.000 0.480 156 G N -0.884 107.480 108.800 -0.727 0.000 2.732 156 G HA2 0.629 4.591 3.960 0.004 0.000 0.296 156 G HA3 0.629 4.591 3.960 0.004 0.000 0.296 156 G C -2.283 172.168 174.900 -0.748 0.000 1.448 156 G CA -0.739 43.447 45.100 -1.525 0.000 0.911 156 G HN 0.375 nan 8.290 nan 0.000 0.528 157 P HA 0.070 nan 4.420 nan 0.000 0.237 157 P C 0.484 177.767 177.300 -0.030 0.000 1.178 157 P CA 0.557 63.544 63.100 -0.188 0.000 0.766 157 P CB 0.264 31.840 31.700 -0.207 0.000 0.876 158 T N 1.104 115.596 114.554 -0.104 0.000 2.799 158 T HA 0.216 4.569 4.350 0.004 0.000 0.286 158 T C -0.291 174.162 174.700 -0.411 0.000 0.973 158 T CA -0.196 61.833 62.100 -0.118 0.000 1.035 158 T CB 1.006 69.907 68.868 0.057 0.000 0.932 158 T HN -0.137 nan 8.240 nan 0.000 0.469 159 D N 2.854 122.923 120.400 -0.552 0.000 2.499 159 D HA 0.241 4.883 4.640 0.004 0.000 0.225 159 D C -0.016 176.167 176.300 -0.195 0.000 1.124 159 D CA -0.402 53.194 54.000 -0.673 0.000 0.938 159 D CB 0.099 40.533 40.800 -0.611 0.000 1.014 159 D HN 0.505 nan 8.370 nan 0.000 0.517 160 S N 2.323 117.990 115.700 -0.054 0.000 2.565 160 S HA 0.308 4.781 4.470 0.004 0.000 0.290 160 S C 1.040 175.673 174.600 0.056 0.000 1.150 160 S CA -0.630 57.573 58.200 0.006 0.000 1.058 160 S CB 1.873 65.080 63.200 0.011 0.000 1.032 160 S HN 0.155 nan 8.310 nan 0.000 0.510 161 E N 1.642 121.863 120.200 0.035 0.000 2.274 161 E HA -0.097 4.256 4.350 0.004 0.000 0.194 161 E C 1.546 178.163 176.600 0.027 0.000 0.996 161 E CA 0.831 57.255 56.400 0.040 0.000 0.840 161 E CB -0.250 29.457 29.700 0.012 0.000 0.772 161 E HN 0.906 nan 8.360 nan 0.000 0.491 162 E N 0.361 120.573 120.200 0.019 0.000 2.051 162 E HA -0.159 4.193 4.350 0.004 0.000 0.192 162 E C 1.971 178.595 176.600 0.039 0.000 0.991 162 E CA 0.607 57.012 56.400 0.009 0.000 0.799 162 E CB 0.022 29.717 29.700 -0.008 0.000 0.748 162 E HN 0.088 nan 8.360 nan 0.000 0.449 163 L N 0.077 121.348 121.223 0.080 0.000 2.217 163 L HA -0.101 4.242 4.340 0.004 0.000 0.211 163 L C 2.059 179.055 176.870 0.210 0.000 1.107 163 L CA 1.669 56.599 54.840 0.150 0.000 0.783 163 L CB -0.316 41.863 42.059 0.200 0.000 0.919 163 L HN 0.215 nan 8.230 nan 0.000 0.442 164 H N -1.998 117.037 119.070 -0.058 0.000 2.482 164 H HA -0.073 4.486 4.556 0.005 0.000 0.286 164 H C 1.338 176.537 175.328 -0.215 0.000 1.017 164 H CA 0.646 56.443 56.048 -0.418 0.000 1.322 164 H CB 0.545 29.945 29.762 -0.603 0.000 1.426 164 H HN 0.304 nan 8.280 nan 0.000 0.546 165 D N 0.365 120.744 120.400 -0.035 0.000 2.144 165 D HA -0.092 4.551 4.640 0.004 0.000 0.200 165 D C 2.138 178.450 176.300 0.020 0.000 0.978 165 D CA 1.080 55.045 54.000 -0.060 0.000 0.833 165 D CB -0.174 40.591 40.800 -0.058 0.000 0.961 165 D HN 0.467 nan 8.370 nan 0.000 0.470 166 A N 0.176 123.037 122.820 0.068 0.000 1.873 166 A HA -0.102 4.221 4.320 0.004 0.000 0.215 166 A C 2.501 180.196 177.584 0.185 0.000 1.186 166 A CA 1.068 53.192 52.037 0.145 0.000 0.616 166 A CB -0.801 18.280 19.000 0.135 0.000 0.823 166 A HN 0.122 nan 8.150 nan 0.000 0.442 167 V N 0.742 120.755 119.914 0.164 0.000 2.252 167 V HA -0.323 3.800 4.120 0.004 0.000 0.249 167 V C 2.550 178.704 176.094 0.100 0.000 1.056 167 V CA 2.390 64.791 62.300 0.168 0.000 1.022 167 V CB -0.661 31.319 31.823 0.261 0.000 0.641 167 V HN 0.497 nan 8.190 nan 0.000 0.445 168 K N -1.031 119.386 120.400 0.028 0.000 2.113 168 K HA -0.261 4.062 4.320 0.004 0.000 0.208 168 K C 2.135 178.774 176.600 0.066 0.000 1.047 168 K CA 2.217 58.496 56.287 -0.014 0.000 0.928 168 K CB -0.505 31.924 32.500 -0.119 0.000 0.716 168 K HN 0.626 nan 8.250 nan 0.000 0.446 169 Y N 1.268 121.550 120.300 -0.030 0.000 2.200 169 Y HA -0.158 4.394 4.550 0.004 0.000 0.290 169 Y C 2.228 178.127 175.900 -0.001 0.000 1.137 169 Y CA 1.086 59.177 58.100 -0.016 0.000 1.163 169 Y CB -0.481 37.975 38.460 -0.006 0.000 0.988 169 Y HN 0.060 nan 8.280 nan 0.000 0.518 170 A N -0.485 122.329 122.820 -0.011 0.000 1.865 170 A HA -0.204 4.118 4.320 0.004 0.000 0.217 170 A C 2.408 179.934 177.584 -0.097 0.000 1.191 170 A CA 2.299 54.281 52.037 -0.092 0.000 0.623 170 A CB -1.438 17.576 19.000 0.024 0.000 0.826 170 A HN 0.332 nan 8.150 nan 0.000 0.444 171 V N 0.301 120.193 119.914 -0.037 0.000 2.515 171 V HA -0.151 3.972 4.120 0.004 0.000 0.250 171 V C 2.772 178.834 176.094 -0.054 0.000 1.058 171 V CA 2.249 64.530 62.300 -0.032 0.000 1.064 171 V CB -0.197 31.619 31.823 -0.011 0.000 0.675 171 V HN 0.784 nan 8.190 nan 0.000 0.461 172 S N -0.493 115.166 115.700 -0.067 0.000 2.603 172 S HA 0.024 4.497 4.470 0.004 0.000 0.220 172 S C 1.121 175.658 174.600 -0.105 0.000 0.967 172 S CA 0.437 58.598 58.200 -0.066 0.000 0.920 172 S CB -0.291 62.888 63.200 -0.035 0.000 0.773 172 S HN 0.657 nan 8.310 nan 0.000 0.529 173 N N 2.264 120.867 118.700 -0.161 0.000 2.351 173 N HA 0.199 4.941 4.740 0.004 0.000 0.254 173 N C -0.867 174.566 175.510 -0.128 0.000 1.241 173 N CA -0.142 52.798 53.050 -0.183 0.000 0.883 173 N CB 0.292 38.579 38.487 -0.333 0.000 1.202 173 N HN 0.290 nan 8.380 nan 0.000 0.512 174 N N 0.485 119.134 118.700 -0.085 0.000 2.727 174 N HA -0.142 4.600 4.740 0.004 0.000 0.251 174 N C -1.157 174.328 175.510 -0.042 0.000 1.040 174 N CA 0.540 53.558 53.050 -0.053 0.000 0.712 174 N CB -1.047 37.411 38.487 -0.047 0.000 0.912 174 N HN 0.021 nan 8.380 nan 0.000 0.545 175 V N 0.589 120.479 119.914 -0.041 0.000 2.531 175 V HA 0.308 4.431 4.120 0.004 0.000 0.301 175 V C 0.262 176.361 176.094 0.009 0.000 1.034 175 V CA -0.640 61.649 62.300 -0.018 0.000 0.865 175 V CB 2.236 34.037 31.823 -0.035 0.000 0.995 175 V HN 0.203 nan 8.190 nan 0.000 0.424 176 S N 3.571 119.289 115.700 0.031 0.000 2.465 176 S HA 0.440 4.912 4.470 0.004 0.000 0.279 176 S C -0.131 174.507 174.600 0.064 0.000 1.201 176 S CA -0.452 57.779 58.200 0.052 0.000 1.053 176 S CB 1.194 64.434 63.200 0.068 0.000 0.953 176 S HN 0.510 nan 8.310 nan 0.000 0.488 177 V N 4.814 124.771 119.914 0.071 0.000 2.334 177 V HA 0.346 4.469 4.120 0.004 0.000 0.267 177 V C 0.054 176.204 176.094 0.093 0.000 1.040 177 V CA -0.638 61.716 62.300 0.090 0.000 0.866 177 V CB 0.620 32.509 31.823 0.110 0.000 1.019 177 V HN 0.582 nan 8.190 nan 0.000 0.468 178 V N 3.893 123.863 119.914 0.093 0.000 2.547 178 V HA 0.567 4.690 4.120 0.004 0.000 0.299 178 V C -0.133 176.017 176.094 0.094 0.000 1.040 178 V CA -0.310 62.045 62.300 0.092 0.000 0.913 178 V CB 1.817 33.692 31.823 0.086 0.000 0.992 178 V HN 0.991 nan 8.190 nan 0.000 0.449 179 C N 4.205 123.557 119.300 0.087 0.000 2.832 179 C HA 0.670 5.133 4.460 0.004 0.000 0.383 179 C C 0.371 175.398 174.990 0.061 0.000 1.046 179 C CA -0.768 58.300 59.018 0.082 0.000 1.242 179 C CB 0.412 28.202 27.740 0.083 0.000 1.693 179 C HN 1.103 nan 8.230 nan 0.000 0.497 180 A N 3.726 126.580 122.820 0.057 0.000 2.524 180 A HA 0.537 4.860 4.320 0.004 0.000 0.250 180 A C 0.521 178.107 177.584 0.003 0.000 1.078 180 A CA 0.554 52.608 52.037 0.029 0.000 0.761 180 A CB 0.233 19.245 19.000 0.020 0.000 1.012 180 A HN 1.777 nan 8.150 nan 0.000 0.500 181 A N 3.459 126.273 122.820 -0.011 0.000 2.294 181 A HA 0.605 4.927 4.320 0.004 0.000 0.316 181 A C 1.023 178.575 177.584 -0.054 0.000 1.359 181 A CA 0.261 52.278 52.037 -0.034 0.000 0.956 181 A CB -0.816 18.166 19.000 -0.031 0.000 1.155 181 A HN 2.731 nan 8.150 nan 0.000 0.544 182 G N 3.016 111.777 108.800 -0.065 0.000 3.325 182 G HA2 -0.180 3.782 3.960 0.004 0.000 0.420 182 G HA3 -0.180 3.782 3.960 0.004 0.000 0.420 182 G C -0.100 174.749 174.900 -0.085 0.000 0.488 182 G CA 0.295 45.357 45.100 -0.063 0.000 1.199 182 G HN 1.480 nan 8.290 nan 0.000 0.558 194 F N 1.028 120.878 119.950 -0.166 0.000 2.772 194 F HA 0.535 5.064 4.527 0.003 0.000 0.302 194 F C 1.470 177.137 175.800 -0.222 0.000 1.136 194 F CA 0.352 58.239 58.000 -0.189 0.000 1.322 194 F CB 1.156 40.080 39.000 -0.126 0.000 0.967 194 F HN 0.180 nan 8.300 nan 0.000 0.513 195 A N -0.819 121.902 122.820 -0.165 0.000 1.969 195 A HA -0.076 4.247 4.320 0.004 0.000 0.218 195 A C 0.087 177.299 177.584 -0.621 0.000 1.169 195 A CA 1.268 53.060 52.037 -0.408 0.000 0.635 195 A CB -0.574 18.098 19.000 -0.547 0.000 0.810 195 A HN 0.342 nan 8.150 nan 0.000 0.445 196 Y N -2.135 118.032 120.300 -0.222 0.000 2.364 196 Y HA 0.418 4.971 4.550 0.005 0.000 0.340 196 Y C -1.939 173.973 175.900 0.019 0.000 0.975 196 Y CA -2.227 55.721 58.100 -0.253 0.000 1.089 196 Y CB 1.583 39.873 38.460 -0.283 0.000 1.192 196 Y HN -0.027 nan 8.280 nan 0.000 0.454 197 P HA -0.116 nan 4.420 nan 0.000 0.220 197 P C 1.332 178.548 177.300 -0.141 0.000 1.152 197 P CA 1.758 64.846 63.100 -0.020 0.000 0.812 197 P CB 0.281 32.099 31.700 0.197 0.000 0.792 198 A N 0.549 123.311 122.820 -0.096 0.000 2.009 198 A HA -0.266 4.057 4.320 0.004 0.000 0.222 198 A C 2.194 179.679 177.584 -0.166 0.000 1.175 198 A CA 2.306 54.287 52.037 -0.094 0.000 0.651 198 A CB -1.592 17.359 19.000 -0.081 0.000 0.815 198 A HN 0.248 nan 8.150 nan 0.000 0.459 199 A N -2.127 120.467 122.820 -0.376 0.000 2.169 199 A HA 0.297 4.620 4.320 0.004 0.000 0.212 199 A C 0.374 177.888 177.584 -0.118 0.000 1.153 199 A CA -0.169 51.653 52.037 -0.358 0.000 0.756 199 A CB -0.299 18.286 19.000 -0.692 0.000 0.813 199 A HN 0.395 nan 8.150 nan 0.000 0.471 200 Y N 1.072 121.373 120.300 0.002 0.000 2.650 200 Y HA 0.008 4.560 4.550 0.005 0.000 0.331 200 Y C 1.482 177.421 175.900 0.065 0.000 1.165 200 Y CA -0.350 57.788 58.100 0.062 0.000 1.473 200 Y CB -0.232 38.304 38.460 0.126 0.000 1.224 200 Y HN 0.468 nan 8.280 nan 0.000 0.533 201 N N 2.490 121.345 118.700 0.260 0.000 2.137 201 N HA -0.223 4.519 4.740 0.004 0.000 0.190 201 N C 1.314 176.867 175.510 0.071 0.000 1.017 201 N CA 1.779 54.904 53.050 0.125 0.000 0.859 201 N CB 0.137 38.686 38.487 0.103 0.000 1.002 201 N HN 0.655 nan 8.380 nan 0.000 0.428 202 E N -0.268 120.004 120.200 0.119 0.000 2.494 202 E HA 0.036 4.388 4.350 0.004 0.000 0.193 202 E C 0.112 176.730 176.600 0.029 0.000 1.074 202 E CA -0.028 56.392 56.400 0.033 0.000 0.867 202 E CB -0.321 29.394 29.700 0.026 0.000 0.924 202 E HN 0.157 nan 8.360 nan 0.000 0.502 203 V N 1.505 121.468 119.914 0.082 0.000 2.973 203 V HA 0.293 4.415 4.120 0.004 0.000 0.314 203 V C 0.567 176.676 176.094 0.025 0.000 1.066 203 V CA -0.803 61.541 62.300 0.075 0.000 1.021 203 V CB 1.714 33.617 31.823 0.133 0.000 1.076 203 V HN 0.111 nan 8.190 nan 0.000 0.462 204 I N 2.763 123.367 120.570 0.057 0.000 2.307 204 I HA 0.475 4.647 4.170 0.004 0.000 0.287 204 I C 0.392 176.562 176.117 0.088 0.000 1.054 204 I CA -0.230 61.126 61.300 0.094 0.000 1.218 204 I CB 1.051 39.137 38.000 0.144 0.000 1.398 204 I HN 0.659 nan 8.210 nan 0.000 0.475 205 A N 6.728 129.593 122.820 0.075 0.000 2.331 205 A HA 0.684 5.006 4.320 0.004 0.000 0.283 205 A C -0.301 177.317 177.584 0.057 0.000 1.142 205 A CA -0.338 51.730 52.037 0.051 0.000 0.812 205 A CB 0.783 19.799 19.000 0.027 0.000 1.074 205 A HN 0.467 nan 8.150 nan 0.000 0.497 206 V N 3.192 123.132 119.914 0.043 0.000 2.409 206 V HA 0.569 4.691 4.120 0.004 0.000 0.290 206 V C 0.916 177.023 176.094 0.021 0.000 1.017 206 V CA -0.079 62.246 62.300 0.040 0.000 0.841 206 V CB 0.973 32.826 31.823 0.051 0.000 1.003 206 V HN 1.162 nan 8.190 nan 0.000 0.426 207 G N 3.046 111.855 108.800 0.015 0.000 2.510 207 G HA2 0.784 4.747 3.960 0.004 0.000 0.280 207 G HA3 0.784 4.747 3.960 0.004 0.000 0.280 207 G C -0.389 174.510 174.900 -0.003 0.000 1.386 207 G CA -0.031 45.065 45.100 -0.007 0.000 1.047 207 G HN 1.129 nan 8.290 nan 0.000 0.527 208 A N -1.493 121.312 122.820 -0.026 0.000 2.435 208 A HA 0.794 5.117 4.320 0.004 0.000 0.304 208 A C -0.485 177.068 177.584 -0.051 0.000 1.064 208 A CA -0.246 51.770 52.037 -0.035 0.000 0.727 208 A CB 1.750 20.717 19.000 -0.054 0.000 1.284 208 A HN 1.878 nan 8.150 nan 0.000 0.415 209 V N -0.818 119.070 119.914 -0.043 0.000 3.160 209 V HA 0.848 4.971 4.120 0.004 0.000 0.310 209 V C -0.659 175.340 176.094 -0.159 0.000 1.181 209 V CA -0.686 61.566 62.300 -0.080 0.000 1.047 209 V CB 1.740 33.546 31.823 -0.029 0.000 1.068 209 V HN 1.019 nan 8.190 nan 0.000 0.441 210 D N -0.426 119.869 120.400 -0.176 0.000 2.539 210 D HA 0.384 5.027 4.640 0.004 0.000 0.276 210 D C 0.448 176.587 176.300 -0.269 0.000 1.206 210 D CA -0.682 53.156 54.000 -0.270 0.000 1.081 210 D CB 0.377 41.090 40.800 -0.144 0.000 1.142 210 D HN 0.301 nan 8.370 nan 0.000 0.595 211 F N -0.562 119.368 119.950 -0.033 0.000 2.604 211 F HA 0.073 4.603 4.527 0.005 0.000 0.298 211 F C 1.452 177.203 175.800 -0.082 0.000 1.131 211 F CA 0.403 58.374 58.000 -0.048 0.000 1.457 211 F CB -0.273 38.718 39.000 -0.014 0.000 1.095 211 F HN 0.197 nan 8.300 nan 0.000 0.574 212 D N -0.128 120.312 120.400 0.067 0.000 2.340 212 D HA 0.091 4.733 4.640 0.004 0.000 0.220 212 D C 1.063 177.339 176.300 -0.040 0.000 1.039 212 D CA 0.314 54.324 54.000 0.016 0.000 0.866 212 D CB -0.039 40.778 40.800 0.028 0.000 0.913 212 D HN 0.134 nan 8.370 nan 0.000 0.523 213 L N 0.506 121.666 121.223 -0.106 0.000 3.634 213 L HA -0.286 4.056 4.340 0.004 0.000 0.423 213 L C -0.027 176.891 176.870 0.080 0.000 1.253 213 L CA 0.586 55.331 54.840 -0.157 0.000 0.885 213 L CB -1.078 40.809 42.059 -0.287 0.000 1.789 213 L HN 0.084 nan 8.230 nan 0.000 0.904 214 R N 0.549 121.092 120.500 0.072 0.000 2.828 214 R HA 0.872 5.214 4.340 0.004 0.000 0.264 214 R C -0.239 176.027 176.300 -0.057 0.000 1.022 214 R CA -0.894 55.285 56.100 0.131 0.000 1.021 214 R CB 1.634 31.973 30.300 0.065 0.000 1.163 214 R HN 0.082 nan 8.270 nan 0.000 0.494 215 L N -1.438 119.658 121.223 -0.211 0.000 2.271 215 L HA 0.813 5.155 4.340 0.004 0.000 0.265 215 L C 0.351 177.115 176.870 -0.178 0.000 1.013 215 L CA -1.037 53.643 54.840 -0.267 0.000 0.820 215 L CB 0.891 42.657 42.059 -0.490 0.000 1.352 215 L HN 0.871 nan 8.230 nan 0.000 0.443 225 I N -2.068 118.515 120.570 0.021 0.000 2.863 225 I HA 0.569 4.742 4.170 0.004 0.000 0.311 225 I C 0.341 176.500 176.117 0.070 0.000 1.026 225 I CA -0.603 60.719 61.300 0.037 0.000 1.077 225 I CB 1.718 39.733 38.000 0.024 0.000 1.262 225 I HN 0.041 nan 8.210 nan 0.000 0.461 226 D N 1.987 122.444 120.400 0.095 0.000 2.379 226 D HA 0.403 5.045 4.640 0.004 0.000 0.218 226 D C 0.166 176.528 176.300 0.104 0.000 1.006 226 D CA 0.946 55.035 54.000 0.149 0.000 0.893 226 D CB 1.798 42.749 40.800 0.252 0.000 1.019 226 D HN 0.503 nan 8.370 nan 0.000 0.503 227 I N 0.224 120.841 120.570 0.078 0.000 2.890 227 I HA 0.134 4.306 4.170 0.004 0.000 0.301 227 I C -1.994 174.153 176.117 0.051 0.000 1.579 227 I CA -0.805 60.526 61.300 0.052 0.000 0.959 227 I CB 2.267 40.281 38.000 0.024 0.000 1.368 227 I HN -0.247 nan 8.210 nan 0.000 0.536 228 V N 1.572 121.519 119.914 0.055 0.000 3.078 228 V HA 1.074 5.197 4.120 0.004 0.000 0.311 228 V C -0.732 175.386 176.094 0.041 0.000 1.138 228 V CA -0.147 62.200 62.300 0.079 0.000 1.007 228 V CB 1.289 33.195 31.823 0.138 0.000 1.045 228 V HN 1.121 nan 8.190 nan 0.000 0.432 229 A N 2.558 125.399 122.820 0.036 0.000 2.588 229 A HA 1.037 5.359 4.320 0.004 0.000 0.290 229 A C -3.325 174.253 177.584 -0.009 0.000 1.136 229 A CA -1.713 50.262 52.037 -0.103 0.000 0.681 229 A CB 1.663 20.561 19.000 -0.169 0.000 1.282 229 A HN 0.696 nan 8.150 nan 0.000 0.421 230 P HA 0.405 nan 4.420 nan 0.000 0.276 230 P C 0.445 177.571 177.300 -0.290 0.000 1.230 230 P CA 0.484 63.427 63.100 -0.262 0.000 0.776 230 P CB 1.162 32.666 31.700 -0.326 0.000 0.888 231 G N 1.367 110.026 108.800 -0.235 0.000 3.815 231 G HA2 0.207 4.170 3.960 0.004 0.000 0.265 231 G HA3 0.207 4.170 3.960 0.004 0.000 0.265 231 G C -0.645 174.186 174.900 -0.116 0.000 1.026 231 G CA 0.083 45.117 45.100 -0.111 0.000 0.868 231 G HN 0.385 nan 8.290 nan 0.000 0.476 232 V N 1.290 121.056 119.914 -0.246 0.000 2.313 232 V HA 0.655 4.778 4.120 0.004 0.000 0.278 232 V C 0.974 177.007 176.094 -0.103 0.000 1.017 232 V CA 0.164 62.357 62.300 -0.177 0.000 0.823 232 V CB 0.646 32.356 31.823 -0.189 0.000 1.010 232 V HN 0.790 nan 8.190 nan 0.000 0.443 233 G N 5.322 114.144 108.800 0.037 0.000 2.326 233 G HA2 -0.182 3.780 3.960 0.004 0.000 0.286 233 G HA3 -0.182 3.780 3.960 0.004 0.000 0.286 233 G C -0.157 174.886 174.900 0.239 0.000 1.096 233 G CA 0.274 45.456 45.100 0.137 0.000 1.003 233 G HN 1.034 nan 8.290 nan 0.000 0.503 234 I N -2.150 118.552 120.570 0.221 0.000 2.336 234 I HA 0.669 4.842 4.170 0.004 0.000 0.292 234 I C 0.210 176.514 176.117 0.312 0.000 0.991 234 I CA -1.116 60.370 61.300 0.310 0.000 1.227 234 I CB 1.276 39.479 38.000 0.338 0.000 1.366 234 I HN -0.003 nan 8.210 nan 0.000 0.466 235 K N 4.773 125.316 120.400 0.239 0.000 2.130 235 K HA 0.650 4.972 4.320 0.004 0.000 0.268 235 K C -0.334 176.296 176.600 0.051 0.000 0.983 235 K CA -0.546 55.855 56.287 0.190 0.000 0.893 235 K CB 1.858 34.436 32.500 0.129 0.000 1.066 235 K HN 0.798 nan 8.250 nan 0.000 0.450 236 S N 0.416 116.107 115.700 -0.016 0.000 2.724 236 S HA 0.291 4.763 4.470 0.004 0.000 0.278 236 S C -0.833 173.814 174.600 0.078 0.000 1.190 236 S CA -0.702 57.385 58.200 -0.188 0.000 0.860 236 S CB 0.683 63.395 63.200 -0.812 0.000 1.206 236 S HN 0.702 nan 8.310 nan 0.000 0.507 237 T N -0.058 114.480 114.554 -0.027 0.000 2.680 237 T HA 0.528 4.880 4.350 0.004 0.000 0.314 237 T C -0.673 174.056 174.700 0.049 0.000 1.045 237 T CA 0.181 62.196 62.100 -0.142 0.000 1.025 237 T CB 0.288 68.789 68.868 -0.611 0.000 1.000 237 T HN 0.895 nan 8.240 nan 0.000 0.535 238 Y N -1.125 119.095 120.300 -0.134 0.000 2.717 238 Y HA 0.333 4.886 4.550 0.004 0.000 0.345 238 Y C -0.597 175.321 175.900 0.031 0.000 1.187 238 Y CA -1.457 56.651 58.100 0.014 0.000 1.128 238 Y CB 0.756 39.274 38.460 0.096 0.000 1.360 238 Y HN 0.899 nan 8.280 nan 0.000 0.467 239 L N 4.262 125.199 121.223 -0.477 0.000 2.739 239 L HA -0.216 4.127 4.340 0.004 0.000 0.339 239 L C 0.352 177.210 176.870 -0.019 0.000 1.286 239 L CA 1.625 56.351 54.840 -0.190 0.000 0.838 239 L CB 0.049 41.985 42.059 -0.205 0.000 1.052 239 L HN 0.854 nan 8.230 nan 0.000 0.570 240 D N 0.398 120.770 120.400 -0.046 0.000 2.882 240 D HA -0.208 4.435 4.640 0.004 0.000 0.229 240 D C 0.688 176.904 176.300 -0.141 0.000 1.167 240 D CA 1.160 55.121 54.000 -0.065 0.000 0.759 240 D CB -0.917 39.869 40.800 -0.023 0.000 1.088 240 D HN 0.767 nan 8.370 nan 0.000 0.425 241 S N -2.851 112.693 115.700 -0.260 0.000 3.315 241 S HA -0.139 4.334 4.470 0.004 0.000 0.283 241 S C 0.843 175.126 174.600 -0.529 0.000 1.279 241 S CA 0.913 58.700 58.200 -0.688 0.000 0.984 241 S CB -1.180 61.765 63.200 -0.426 0.000 1.184 241 S HN 0.852 nan 8.310 nan 0.000 0.653 242 G N -0.958 107.696 108.800 -0.243 0.000 2.671 242 G HA2 0.718 4.681 3.960 0.004 0.000 0.275 242 G HA3 0.718 4.681 3.960 0.004 0.000 0.275 242 G C -0.860 173.699 174.900 -0.568 0.000 1.368 242 G CA -0.637 44.321 45.100 -0.236 0.000 1.044 242 G HN 0.257 nan 8.290 nan 0.000 0.543 243 Y N -1.593 118.853 120.300 0.242 0.000 2.605 243 Y HA 0.717 5.269 4.550 0.004 0.000 0.343 243 Y C 0.388 176.389 175.900 0.169 0.000 1.036 243 Y CA -0.582 57.644 58.100 0.210 0.000 1.065 243 Y CB 2.466 41.005 38.460 0.130 0.000 1.288 243 Y HN 0.792 nan 8.280 nan 0.000 0.481 244 A N 0.706 123.698 122.820 0.287 0.000 2.594 244 A HA 0.629 4.952 4.320 0.004 0.000 0.295 244 A C -1.697 175.980 177.584 0.155 0.000 1.071 244 A CA -0.822 51.247 52.037 0.053 0.000 0.685 244 A CB 1.873 20.597 19.000 -0.460 0.000 1.285 244 A HN 0.725 nan 8.150 nan 0.000 0.405 245 E N 1.296 121.538 120.200 0.070 0.000 2.133 245 E HA 0.638 4.991 4.350 0.004 0.000 0.274 245 E C -1.461 175.164 176.600 0.043 0.000 0.930 245 E CA -0.360 56.111 56.400 0.119 0.000 0.770 245 E CB 0.835 30.596 29.700 0.102 0.000 1.104 245 E HN 0.576 nan 8.360 nan 0.000 0.403 246 L N 2.661 123.906 121.223 0.037 0.000 2.362 246 L HA 0.542 4.885 4.340 0.004 0.000 0.271 246 L C -0.637 176.245 176.870 0.020 0.000 1.002 246 L CA -0.931 53.875 54.840 -0.056 0.000 0.818 246 L CB 2.206 44.017 42.059 -0.413 0.000 1.298 246 L HN 0.483 nan 8.230 nan 0.000 0.420 247 S N 0.754 116.491 115.700 0.060 0.000 2.521 247 S HA 0.959 5.432 4.470 0.004 0.000 0.295 247 S C -0.058 174.583 174.600 0.067 0.000 1.098 247 S CA -0.572 57.654 58.200 0.044 0.000 0.999 247 S CB 2.276 65.493 63.200 0.028 0.000 1.034 247 S HN 1.047 nan 8.310 nan 0.000 0.483 248 G N 0.733 109.548 108.800 0.025 0.000 2.356 248 G HA2 0.227 4.190 3.960 0.004 0.000 0.300 248 G HA3 0.227 4.190 3.960 0.004 0.000 0.300 248 G C -0.001 174.896 174.900 -0.006 0.000 1.331 248 G CA -0.349 44.766 45.100 0.026 0.000 0.905 248 G HN 0.470 nan 8.290 nan 0.000 0.587 249 T N 0.651 115.190 114.554 -0.024 0.000 3.085 249 T HA 0.280 4.633 4.350 0.004 0.000 0.263 249 T C 2.206 176.902 174.700 -0.006 0.000 1.127 249 T CA 1.888 63.968 62.100 -0.033 0.000 1.103 249 T CB 0.123 68.954 68.868 -0.062 0.000 0.921 249 T HN 1.266 nan 8.240 nan 0.000 0.510 250 A N 0.304 123.126 122.820 0.004 0.000 2.275 250 A HA 0.381 4.703 4.320 0.004 0.000 0.212 250 A C 1.833 179.471 177.584 0.091 0.000 1.201 250 A CA 0.330 52.391 52.037 0.039 0.000 0.843 250 A CB -0.322 18.689 19.000 0.017 0.000 0.873 250 A HN 0.341 nan 8.150 nan 0.000 0.492 251 M N -1.260 118.384 119.600 0.074 0.000 2.516 251 M HA 0.293 4.775 4.480 0.004 0.000 0.259 251 M C 2.180 178.614 176.300 0.223 0.000 1.146 251 M CA 0.970 56.349 55.300 0.133 0.000 1.122 251 M CB -0.144 32.520 32.600 0.108 0.000 1.341 251 M HN 0.350 nan 8.290 nan 0.000 0.478 252 A N 0.429 123.321 122.820 0.119 0.000 1.917 252 A HA -0.140 4.182 4.320 0.004 0.000 0.219 252 A C 2.358 180.051 177.584 0.182 0.000 1.182 252 A CA 2.242 54.341 52.037 0.103 0.000 0.633 252 A CB -1.153 17.861 19.000 0.024 0.000 0.819 252 A HN 0.463 nan 8.150 nan 0.000 0.448 253 A N 0.061 122.962 122.820 0.136 0.000 1.858 253 A HA -0.032 4.290 4.320 0.004 0.000 0.216 253 A C 0.286 177.944 177.584 0.123 0.000 1.190 253 A CA 1.807 53.911 52.037 0.112 0.000 0.617 253 A CB -1.722 17.334 19.000 0.094 0.000 0.827 253 A HN 0.454 nan 8.150 nan 0.000 0.443 254 P HA -0.164 nan 4.420 nan 0.000 0.217 254 P C 0.642 177.952 177.300 0.017 0.000 1.148 254 P CA 1.712 64.830 63.100 0.030 0.000 0.828 254 P CB -0.269 31.404 31.700 -0.045 0.000 0.783 255 H N -1.210 117.875 119.070 0.024 0.000 2.319 255 H HA -0.097 4.462 4.556 0.005 0.000 0.299 255 H C 1.921 177.251 175.328 0.004 0.000 1.092 255 H CA 1.307 57.365 56.048 0.017 0.000 1.302 255 H CB -1.354 28.412 29.762 0.006 0.000 1.373 255 H HN -0.111 nan 8.280 nan 0.000 0.497 256 V N 0.834 120.829 119.914 0.135 0.000 2.332 256 V HA -0.305 3.818 4.120 0.004 0.000 0.248 256 V C 2.605 178.739 176.094 0.067 0.000 1.055 256 V CA 1.794 64.136 62.300 0.071 0.000 1.038 256 V CB -1.114 30.745 31.823 0.059 0.000 0.651 256 V HN 0.621 nan 8.190 nan 0.000 0.450 257 A N 0.447 123.308 122.820 0.068 0.000 1.933 257 A HA -0.091 4.232 4.320 0.004 0.000 0.218 257 A C 2.397 180.011 177.584 0.050 0.000 1.175 257 A CA 1.948 54.020 52.037 0.057 0.000 0.628 257 A CB -1.132 17.899 19.000 0.051 0.000 0.814 257 A HN 0.546 nan 8.150 nan 0.000 0.444 258 G N -0.878 107.948 108.800 0.044 0.000 2.421 258 G HA2 0.112 4.074 3.960 0.004 0.000 0.217 258 G HA3 0.112 4.074 3.960 0.004 0.000 0.217 258 G C 1.654 176.597 174.900 0.071 0.000 1.143 258 G CA 1.216 46.344 45.100 0.047 0.000 0.784 258 G HN 0.737 nan 8.290 nan 0.000 0.541 259 A N 0.906 123.768 122.820 0.071 0.000 1.873 259 A HA 0.116 4.438 4.320 0.004 0.000 0.215 259 A C 2.384 180.003 177.584 0.058 0.000 1.186 259 A CA 1.116 53.192 52.037 0.065 0.000 0.616 259 A CB -0.452 18.571 19.000 0.039 0.000 0.823 259 A HN 0.325 nan 8.150 nan 0.000 0.442 260 L N -0.482 120.773 121.223 0.052 0.000 2.081 260 L HA -0.280 4.062 4.340 0.004 0.000 0.212 260 L C 3.067 179.970 176.870 0.054 0.000 1.080 260 L CA 1.068 55.939 54.840 0.051 0.000 0.754 260 L CB -0.774 41.318 42.059 0.056 0.000 0.893 260 L HN 0.462 nan 8.230 nan 0.000 0.433 261 A N 0.883 123.737 122.820 0.057 0.000 1.849 261 A HA -0.232 4.091 4.320 0.004 0.000 0.217 261 A C 2.233 179.856 177.584 0.064 0.000 1.202 261 A CA 2.077 54.147 52.037 0.055 0.000 0.629 261 A CB -0.970 18.061 19.000 0.052 0.000 0.834 261 A HN 0.397 nan 8.150 nan 0.000 0.447 262 L N -0.319 120.955 121.223 0.084 0.000 2.042 262 L HA -0.224 4.119 4.340 0.004 0.000 0.210 262 L C 2.509 179.426 176.870 0.079 0.000 1.076 262 L CA 1.085 55.985 54.840 0.100 0.000 0.749 262 L CB -0.922 41.221 42.059 0.141 0.000 0.893 262 L HN 0.346 nan 8.230 nan 0.000 0.432 263 I N 0.395 121.004 120.570 0.064 0.000 2.163 263 I HA -0.308 3.865 4.170 0.004 0.000 0.243 263 I C 2.633 178.787 176.117 0.061 0.000 1.085 263 I CA 1.922 63.256 61.300 0.057 0.000 1.347 263 I CB -0.765 37.259 38.000 0.041 0.000 1.044 263 I HN 0.256 nan 8.210 nan 0.000 0.408 264 I N 0.820 121.422 120.570 0.053 0.000 2.127 264 I HA -0.335 3.837 4.170 0.004 0.000 0.241 264 I C 2.357 178.508 176.117 0.056 0.000 1.075 264 I CA 1.499 62.827 61.300 0.046 0.000 1.334 264 I CB -0.605 37.417 38.000 0.038 0.000 1.040 264 I HN 0.266 nan 8.210 nan 0.000 0.405 265 N N 1.208 119.943 118.700 0.057 0.000 2.007 265 N HA -0.200 4.542 4.740 0.004 0.000 0.197 265 N C 1.867 177.420 175.510 0.071 0.000 1.050 265 N CA 1.890 54.976 53.050 0.059 0.000 0.856 265 N CB -0.792 37.729 38.487 0.057 0.000 1.050 265 N HN 0.391 nan 8.380 nan 0.000 0.423 266 L N -1.608 119.661 121.223 0.077 0.000 2.083 266 L HA 0.153 4.496 4.340 0.004 0.000 0.209 266 L C 2.059 178.991 176.870 0.103 0.000 1.083 266 L CA 2.008 56.895 54.840 0.078 0.000 0.752 266 L CB -0.812 41.289 42.059 0.069 0.000 0.899 266 L HN 0.028 nan 8.230 nan 0.000 0.433 267 A N -0.355 122.548 122.820 0.138 0.000 1.975 267 A HA -0.035 4.288 4.320 0.004 0.000 0.215 267 A C 2.218 180.000 177.584 0.330 0.000 1.170 267 A CA 1.032 53.224 52.037 0.259 0.000 0.656 267 A CB -0.442 18.697 19.000 0.232 0.000 0.821 267 A HN 0.564 nan 8.150 nan 0.000 0.449 268 E N -0.459 119.845 120.200 0.173 0.000 2.208 268 E HA -0.171 4.182 4.350 0.004 0.000 0.193 268 E C 1.297 177.986 176.600 0.147 0.000 0.988 268 E CA 1.124 57.610 56.400 0.143 0.000 0.828 268 E CB -0.038 29.704 29.700 0.071 0.000 0.763 268 E HN 0.678 nan 8.360 nan 0.000 0.478 269 D N 0.197 120.667 120.400 0.118 0.000 2.271 269 D HA 0.004 4.647 4.640 0.004 0.000 0.206 269 D C 1.738 178.077 176.300 0.065 0.000 0.967 269 D CA 0.974 55.022 54.000 0.079 0.000 0.867 269 D CB 0.177 41.012 40.800 0.059 0.000 0.960 269 D HN 0.072 nan 8.370 nan 0.000 0.509 270 A N -0.845 122.016 122.820 0.068 0.000 1.975 270 A HA 0.082 4.405 4.320 0.004 0.000 0.215 270 A C 1.806 179.345 177.584 -0.074 0.000 1.170 270 A CA 0.405 52.424 52.037 -0.030 0.000 0.656 270 A CB -0.815 18.130 19.000 -0.092 0.000 0.821 270 A HN 0.269 nan 8.150 nan 0.000 0.449 271 F N -0.603 119.355 119.950 0.013 0.000 2.456 271 F HA 0.066 4.596 4.527 0.004 0.000 0.298 271 F C 0.824 176.631 175.800 0.011 0.000 1.104 271 F CA 1.067 59.074 58.000 0.012 0.000 1.435 271 F CB 0.391 39.399 39.000 0.012 0.000 1.078 271 F HN 0.003 nan 8.300 nan 0.000 0.546 272 K N 0.744 121.246 120.400 0.170 0.000 3.230 272 K HA -0.231 4.092 4.320 0.004 0.000 0.285 272 K C -0.194 176.463 176.600 0.094 0.000 1.196 272 K CA 0.549 56.896 56.287 0.100 0.000 0.838 272 K CB -1.667 30.871 32.500 0.065 0.000 1.262 272 K HN 0.457 nan 8.250 nan 0.000 0.492 273 R N -0.488 120.078 120.500 0.110 0.000 2.594 273 R HA 0.286 4.629 4.340 0.004 0.000 0.265 273 R C -0.895 175.426 176.300 0.034 0.000 1.070 273 R CA -0.421 55.718 56.100 0.066 0.000 0.909 273 R CB 1.504 31.852 30.300 0.080 0.000 1.243 273 R HN -0.006 nan 8.270 nan 0.000 0.455 274 S N 2.897 118.601 115.700 0.007 0.000 2.568 274 S HA 0.291 4.764 4.470 0.004 0.000 0.282 274 S C -0.101 174.468 174.600 -0.051 0.000 1.338 274 S CA -0.020 58.171 58.200 -0.014 0.000 1.045 274 S CB 0.309 63.500 63.200 -0.015 0.000 0.873 274 S HN 0.313 nan 8.310 nan 0.000 0.516 275 L N 2.415 123.598 121.223 -0.066 0.000 2.365 275 L HA 0.450 4.792 4.340 0.004 0.000 0.273 275 L C 0.500 177.328 176.870 -0.071 0.000 1.000 275 L CA -0.734 54.039 54.840 -0.112 0.000 0.819 275 L CB 2.103 44.057 42.059 -0.175 0.000 1.284 275 L HN 0.727 nan 8.230 nan 0.000 0.418 276 S N 0.032 115.691 115.700 -0.069 0.000 2.624 276 S HA 0.073 4.545 4.470 0.004 0.000 0.263 276 S C 0.913 175.498 174.600 -0.025 0.000 1.287 276 S CA -0.065 58.110 58.200 -0.042 0.000 0.990 276 S CB 1.422 64.599 63.200 -0.039 0.000 0.950 276 S HN 0.784 nan 8.310 nan 0.000 0.561 277 E N 1.077 121.271 120.200 -0.009 0.000 2.110 277 E HA -0.132 4.220 4.350 0.004 0.000 0.193 277 E C 1.591 178.224 176.600 0.055 0.000 0.988 277 E CA 2.113 58.525 56.400 0.020 0.000 0.804 277 E CB -1.216 28.490 29.700 0.011 0.000 0.745 277 E HN 0.684 nan 8.360 nan 0.000 0.458 278 T N 0.787 115.362 114.554 0.036 0.000 2.684 278 T HA -0.176 4.176 4.350 0.004 0.000 0.267 278 T C 1.486 176.243 174.700 0.095 0.000 1.036 278 T CA 1.838 63.980 62.100 0.071 0.000 1.148 278 T CB -0.302 68.585 68.868 0.032 0.000 0.863 278 T HN 0.410 nan 8.240 nan 0.000 0.436 279 E N 0.407 120.614 120.200 0.013 0.000 2.158 279 E HA 0.016 4.368 4.350 0.004 0.000 0.191 279 E C 2.079 178.655 176.600 -0.041 0.000 0.982 279 E CA 0.463 56.836 56.400 -0.045 0.000 0.823 279 E CB -0.062 29.553 29.700 -0.141 0.000 0.766 279 E HN 0.334 nan 8.360 nan 0.000 0.468 280 I N 0.816 121.382 120.570 -0.007 0.000 2.493 280 I HA -0.225 3.948 4.170 0.004 0.000 0.254 280 I C 2.252 178.409 176.117 0.068 0.000 1.160 280 I CA 1.213 62.523 61.300 0.017 0.000 1.445 280 I CB -0.820 37.198 38.000 0.029 0.000 1.086 280 I HN 0.187 nan 8.210 nan 0.000 0.433 281 Y N 2.145 122.439 120.300 -0.010 0.000 2.242 281 Y HA -0.091 4.461 4.550 0.003 0.000 0.291 281 Y C 2.499 178.404 175.900 0.008 0.000 1.137 281 Y CA 1.553 59.656 58.100 0.005 0.000 1.181 281 Y CB -0.258 38.209 38.460 0.011 0.000 0.989 281 Y HN 0.068 nan 8.280 nan 0.000 0.527 282 A N 0.075 122.814 122.820 -0.135 0.000 1.968 282 A HA -0.123 4.199 4.320 0.004 0.000 0.217 282 A C 2.022 179.520 177.584 -0.144 0.000 1.169 282 A CA 1.314 53.235 52.037 -0.193 0.000 0.638 282 A CB -0.468 18.510 19.000 -0.037 0.000 0.812 282 A HN 0.508 nan 8.150 nan 0.000 0.446 283 Q N -0.991 118.761 119.800 -0.079 0.000 2.291 283 Q HA -0.075 4.267 4.340 0.004 0.000 0.205 283 Q C 1.929 177.896 176.000 -0.055 0.000 0.970 283 Q CA 1.031 56.817 55.803 -0.028 0.000 0.876 283 Q CB -0.284 28.458 28.738 0.007 0.000 0.935 283 Q HN 0.629 nan 8.270 nan 0.000 0.455 284 L N 0.033 121.189 121.223 -0.113 0.000 2.102 284 L HA -0.072 4.271 4.340 0.004 0.000 0.202 284 L C 2.263 179.029 176.870 -0.174 0.000 1.076 284 L CA 1.146 55.914 54.840 -0.120 0.000 0.761 284 L CB -0.743 41.257 42.059 -0.098 0.000 0.921 284 L HN 0.077 nan 8.230 nan 0.000 0.444 285 V N -0.077 119.647 119.914 -0.317 0.000 2.392 285 V HA -0.261 3.862 4.120 0.004 0.000 0.249 285 V C 2.564 178.577 176.094 -0.135 0.000 1.059 285 V CA 2.053 64.197 62.300 -0.260 0.000 1.051 285 V CB -1.343 30.268 31.823 -0.354 0.000 0.658 285 V HN 0.729 nan 8.190 nan 0.000 0.455 286 R N 1.201 121.634 120.500 -0.112 0.000 2.339 286 R HA 0.041 4.384 4.340 0.004 0.000 0.199 286 R C 1.433 177.707 176.300 -0.043 0.000 1.018 286 R CA 0.808 56.874 56.100 -0.057 0.000 1.036 286 R CB -0.364 29.918 30.300 -0.031 0.000 0.899 286 R HN 0.567 nan 8.270 nan 0.000 0.473 287 R N 0.884 121.352 120.500 -0.053 0.000 2.791 287 R HA 0.349 4.691 4.340 0.004 0.000 0.357 287 R C -0.702 175.564 176.300 -0.055 0.000 1.173 287 R CA -0.037 56.036 56.100 -0.045 0.000 1.060 287 R CB 1.489 31.764 30.300 -0.041 0.000 1.406 287 R HN 0.115 nan 8.270 nan 0.000 0.580 288 A N 0.720 123.514 122.820 -0.044 0.000 2.318 288 A HA 0.461 4.784 4.320 0.004 0.000 0.317 288 A C -0.258 177.337 177.584 0.018 0.000 1.159 288 A CA -0.518 51.506 52.037 -0.021 0.000 0.799 288 A CB 1.210 20.196 19.000 -0.024 0.000 1.194 288 A HN 0.084 nan 8.150 nan 0.000 0.479 289 T N 5.301 119.894 114.554 0.064 0.000 2.733 289 T HA 0.445 4.797 4.350 0.004 0.000 0.294 289 T C -2.555 172.196 174.700 0.085 0.000 0.956 289 T CA -0.798 61.344 62.100 0.070 0.000 0.987 289 T CB 0.737 69.660 68.868 0.091 0.000 0.920 289 T HN 0.406 nan 8.240 nan 0.000 0.470 290 P HA 0.195 nan 4.420 nan 0.000 0.267 290 P C 0.317 177.627 177.300 0.016 0.000 1.200 290 P CA -0.076 63.052 63.100 0.047 0.000 0.772 290 P CB 0.579 32.292 31.700 0.021 0.000 0.855 291 I N 0.645 121.212 120.570 -0.004 0.000 3.941 291 I HA 0.185 4.358 4.170 0.004 0.000 0.321 291 I C 1.590 177.527 176.117 -0.299 0.000 1.284 291 I CA 0.798 62.018 61.300 -0.133 0.000 1.226 291 I CB -0.151 37.768 38.000 -0.135 0.000 1.045 291 I HN 0.646 nan 8.210 nan 0.000 0.420 292 G N 0.417 109.080 108.800 -0.228 0.000 2.255 292 G HA2 -0.212 3.750 3.960 0.004 0.000 0.196 292 G HA3 -0.212 3.750 3.960 0.004 0.000 0.196 292 G C 0.274 175.035 174.900 -0.232 0.000 0.998 292 G CA -0.643 44.304 45.100 -0.255 0.000 0.656 292 G HN 0.076 nan 8.290 nan 0.000 0.490 293 F N 2.275 122.222 119.950 -0.005 0.000 2.408 293 F HA 0.538 5.065 4.527 -0.001 0.000 0.303 293 F C 1.742 177.543 175.800 0.003 0.000 1.268 293 F CA 0.393 58.391 58.000 -0.004 0.000 1.218 293 F CB -0.070 38.928 39.000 -0.005 0.000 1.283 293 F HN 0.166 nan 8.300 nan 0.000 0.545 294 T N -1.138 113.555 114.554 0.231 0.000 2.913 294 T HA 0.435 4.787 4.350 0.004 0.000 0.297 294 T C 1.075 175.838 174.700 0.105 0.000 1.029 294 T CA -0.371 61.802 62.100 0.121 0.000 1.104 294 T CB 1.122 70.040 68.868 0.083 0.000 0.964 294 T HN 0.710 nan 8.240 nan 0.000 0.532 295 A N 2.177 125.042 122.820 0.075 0.000 1.971 295 A HA -0.258 4.065 4.320 0.004 0.000 0.222 295 A C 2.330 179.947 177.584 0.056 0.000 1.182 295 A CA 2.376 54.452 52.037 0.065 0.000 0.649 295 A CB -1.034 17.997 19.000 0.052 0.000 0.818 295 A HN 0.962 nan 8.150 nan 0.000 0.458 296 Q N -0.971 118.856 119.800 0.045 0.000 2.137 296 Q HA 0.227 4.569 4.340 0.004 0.000 0.198 296 Q C 2.309 178.318 176.000 0.015 0.000 0.960 296 Q CA 1.195 57.014 55.803 0.027 0.000 0.847 296 Q CB -0.345 28.403 28.738 0.017 0.000 0.915 296 Q HN 0.639 nan 8.270 nan 0.000 0.448 297 A N 1.500 124.330 122.820 0.017 0.000 2.014 297 A HA -0.167 4.156 4.320 0.004 0.000 0.218 297 A C 1.501 179.074 177.584 -0.019 0.000 1.163 297 A CA 1.547 53.566 52.037 -0.030 0.000 0.652 297 A CB -0.126 18.833 19.000 -0.067 0.000 0.808 297 A HN 0.518 nan 8.150 nan 0.000 0.449 298 E N -2.794 117.441 120.200 0.058 0.000 2.743 298 E HA 0.403 4.756 4.350 0.004 0.000 0.222 298 E C 1.017 177.673 176.600 0.093 0.000 0.959 298 E CA 0.221 56.679 56.400 0.098 0.000 1.198 298 E CB -0.538 29.287 29.700 0.207 0.000 1.100 298 E HN 0.520 nan 8.360 nan 0.000 0.518 299 G N 2.957 111.801 108.800 0.073 0.000 2.685 299 G HA2 -0.463 3.499 3.960 0.004 0.000 0.329 299 G HA3 -0.463 3.499 3.960 0.004 0.000 0.329 299 G C 0.807 175.752 174.900 0.075 0.000 1.271 299 G CA 0.808 45.952 45.100 0.073 0.000 1.003 299 G HN 0.356 nan 8.290 nan 0.000 0.549 300 N N 2.878 121.619 118.700 0.067 0.000 2.424 300 N HA 0.319 5.062 4.740 0.004 0.000 0.178 300 N C 1.120 176.664 175.510 0.058 0.000 1.060 300 N CA 1.553 54.632 53.050 0.048 0.000 0.901 300 N CB 0.806 39.301 38.487 0.014 0.000 0.979 300 N HN 1.543 nan 8.380 nan 0.000 0.451 301 G N 0.767 109.618 108.800 0.086 0.000 2.331 301 G HA2 -0.086 3.876 3.960 0.004 0.000 0.402 301 G HA3 -0.086 3.876 3.960 0.004 0.000 0.402 301 G C -1.582 173.418 174.900 0.167 0.000 1.275 301 G CA -0.961 44.219 45.100 0.133 0.000 1.003 301 G HN 0.057 nan 8.290 nan 0.000 0.500 302 F N 0.573 120.542 119.950 0.030 0.000 2.443 302 F HA 0.622 5.151 4.527 0.005 0.000 0.353 302 F C 0.860 176.663 175.800 0.006 0.000 1.101 302 F CA -0.914 57.097 58.000 0.018 0.000 1.226 302 F CB 1.114 40.128 39.000 0.024 0.000 1.140 302 F HN 0.516 nan 8.300 nan 0.000 0.557 303 L N 6.633 127.426 121.223 -0.718 0.000 2.742 303 L HA 0.137 4.479 4.340 0.004 0.000 0.275 303 L C -0.040 176.544 176.870 -0.476 0.000 1.141 303 L CA 0.588 55.127 54.840 -0.501 0.000 0.987 303 L CB -0.666 41.143 42.059 -0.416 0.000 1.319 303 L HN 0.722 nan 8.230 nan 0.000 0.478 304 T N 2.499 116.944 114.554 -0.182 0.000 2.893 304 T HA 0.335 4.687 4.350 0.004 0.000 0.324 304 T C 1.210 175.872 174.700 -0.064 0.000 1.082 304 T CA -0.664 61.393 62.100 -0.072 0.000 0.983 304 T CB 0.494 69.375 68.868 0.021 0.000 1.005 304 T HN 0.513 nan 8.240 nan 0.000 0.475 305 L N 1.388 122.567 121.223 -0.073 0.000 2.353 305 L HA 0.039 4.382 4.340 0.004 0.000 0.220 305 L C 1.714 178.561 176.870 -0.038 0.000 1.133 305 L CA 1.041 55.849 54.840 -0.053 0.000 0.798 305 L CB -0.060 41.967 42.059 -0.054 0.000 0.922 305 L HN 0.602 nan 8.230 nan 0.000 0.445 306 D N -1.034 119.342 120.400 -0.039 0.000 2.388 306 D HA 0.013 4.656 4.640 0.004 0.000 0.221 306 D C 1.747 178.030 176.300 -0.028 0.000 1.133 306 D CA 0.041 54.021 54.000 -0.033 0.000 0.831 306 D CB 0.355 41.130 40.800 -0.040 0.000 0.962 306 D HN 0.118 nan 8.370 nan 0.000 0.502 307 L N -0.231 120.976 121.223 -0.025 0.000 2.027 307 L HA -0.131 4.212 4.340 0.004 0.000 0.206 307 L C 1.780 178.630 176.870 -0.032 0.000 1.074 307 L CA 0.994 55.819 54.840 -0.025 0.000 0.745 307 L CB -0.247 41.799 42.059 -0.021 0.000 0.898 307 L HN -0.034 nan 8.230 nan 0.000 0.433 308 V N 0.561 120.457 119.914 -0.028 0.000 2.277 308 V HA -0.358 3.765 4.120 0.004 0.000 0.253 308 V C 2.445 178.515 176.094 -0.041 0.000 1.067 308 V CA 2.325 64.606 62.300 -0.033 0.000 1.047 308 V CB -0.693 31.119 31.823 -0.019 0.000 0.649 308 V HN 0.469 nan 8.190 nan 0.000 0.447 309 E N -0.468 119.713 120.200 -0.033 0.000 2.110 309 E HA -0.148 4.204 4.350 0.004 0.000 0.193 309 E C 2.420 178.996 176.600 -0.040 0.000 0.988 309 E CA 0.921 57.300 56.400 -0.033 0.000 0.804 309 E CB -0.272 29.413 29.700 -0.025 0.000 0.745 309 E HN 0.446 nan 8.360 nan 0.000 0.458 310 R N 0.181 120.657 120.500 -0.040 0.000 2.115 310 R HA -0.045 4.298 4.340 0.004 0.000 0.230 310 R C 2.207 178.469 176.300 -0.063 0.000 1.111 310 R CA 1.391 57.465 56.100 -0.044 0.000 0.976 310 R CB -0.312 29.966 30.300 -0.036 0.000 0.870 310 R HN 0.369 nan 8.270 nan 0.000 0.445 311 I N -2.871 117.653 120.570 -0.078 0.000 3.578 311 I HA 0.078 4.250 4.170 0.004 0.000 0.295 311 I C 1.469 177.486 176.117 -0.166 0.000 1.280 311 I CA 0.389 61.616 61.300 -0.122 0.000 1.347 311 I CB -0.135 37.792 38.000 -0.122 0.000 1.051 311 I HN -0.175 nan 8.210 nan 0.000 0.460 312 T N 2.042 116.528 114.554 -0.114 0.000 2.653 312 T HA -0.184 4.168 4.350 0.004 0.000 0.268 312 T C 1.720 176.347 174.700 -0.123 0.000 1.035 312 T CA 2.324 64.364 62.100 -0.101 0.000 1.154 312 T CB -0.531 68.306 68.868 -0.051 0.000 0.862 312 T HN 0.708 nan 8.240 nan 0.000 0.441 313 G N 0.329 109.067 108.800 -0.103 0.000 2.887 313 G HA2 0.033 3.995 3.960 0.004 0.000 0.211 313 G HA3 0.033 3.995 3.960 0.004 0.000 0.211 313 G C 0.470 175.285 174.900 -0.141 0.000 1.152 313 G CA -0.223 44.854 45.100 -0.038 0.000 0.769 313 G HN 0.329 nan 8.290 nan 0.000 0.541 314 Q N 1.142 120.755 119.800 -0.312 0.000 2.513 314 Q HA 0.270 4.613 4.340 0.004 0.000 0.227 314 Q C -1.028 174.682 176.000 -0.483 0.000 1.257 314 Q CA 0.099 55.738 55.803 -0.273 0.000 0.915 314 Q CB -0.082 28.535 28.738 -0.202 0.000 1.507 314 Q HN 0.336 nan 8.270 nan 0.000 0.543 315 F N -0.275 119.673 119.950 -0.005 0.000 2.440 315 F HA 0.298 4.828 4.527 0.004 0.000 0.328 315 F C 1.583 177.381 175.800 -0.003 0.000 1.070 315 F CA -0.631 57.367 58.000 -0.003 0.000 1.011 315 F CB 0.874 39.872 39.000 -0.003 0.000 1.226 315 F HN 0.181 nan 8.300 nan 0.000 0.491 316 T N -0.101 114.570 114.554 0.196 0.000 5.193 316 T HA 0.556 4.909 4.350 0.004 0.000 0.380 316 T C 0.245 175.001 174.700 0.093 0.000 1.047 316 T CA 0.440 62.601 62.100 0.102 0.000 0.901 316 T CB -0.127 68.786 68.868 0.074 0.000 1.613 316 T HN 0.767 nan 8.240 nan 0.000 0.435 317 E N 0.000 120.237 120.200 0.061 0.000 2.725 317 E HA 0.000 4.353 4.350 0.004 0.000 0.291 317 E CA 0.000 56.426 56.400 0.043 0.000 0.976 317 E CB 0.000 29.721 29.700 0.034 0.000 0.812 317 E HN 0.000 nan 8.360 nan 0.000 0.440