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 1kd1_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 Q N 0.671 120.470 119.800 -0.002 0.000 2.344 2 Q HA -0.064 4.276 4.340 0.000 0.000 0.320 2 Q C -2.343 173.656 176.000 -0.002 0.000 1.238 2 Q CA 0.438 56.240 55.803 -0.003 0.000 0.798 2 Q CB -1.306 27.429 28.738 -0.006 0.000 0.929 2 Q HN 0.313 nan 8.270 nan 0.000 0.314 3 P HA 0.178 nan 4.420 nan 0.000 0.271 3 P C -0.066 177.234 177.300 0.001 0.000 1.216 3 P CA -0.062 63.039 63.100 0.002 0.000 0.776 3 P CB 0.777 32.479 31.700 0.004 0.000 0.881 4 S N 2.156 117.857 115.700 0.002 0.000 2.598 4 S HA 0.331 4.801 4.470 0.000 0.000 0.256 4 S C 0.232 174.835 174.600 0.004 0.000 1.350 4 S CA -0.054 58.147 58.200 0.002 0.000 0.984 4 S CB 0.110 63.312 63.200 0.002 0.000 0.930 4 S HN 0.583 nan 8.310 nan 0.000 0.577 5 R N 0.663 121.166 120.500 0.005 0.000 3.964 5 R HA 0.163 4.503 4.340 0.000 0.000 0.244 5 R C -3.401 172.905 176.300 0.010 0.000 1.004 5 R CA -0.954 55.151 56.100 0.009 0.000 1.148 5 R CB -0.180 30.125 30.300 0.008 0.000 1.234 5 R HN 0.477 nan 8.270 nan 0.000 0.567 6 P HA 0.183 nan 4.420 nan 0.000 0.269 6 P C -0.835 176.479 177.300 0.024 0.000 1.215 6 P CA -0.440 62.672 63.100 0.021 0.000 0.780 6 P CB 0.443 32.160 31.700 0.028 0.000 0.898 7 R N 1.045 121.559 120.500 0.024 0.000 2.827 7 R HA 0.254 4.594 4.340 0.000 0.000 0.269 7 R C -0.235 176.096 176.300 0.051 0.000 1.048 7 R CA -0.026 56.086 56.100 0.020 0.000 1.173 7 R CB -0.072 30.232 30.300 0.006 0.000 1.070 7 R HN 0.122 nan 8.270 nan 0.000 0.498 8 K N 1.470 121.904 120.400 0.056 0.000 2.284 8 K HA 0.371 4.691 4.320 0.000 0.000 0.287 8 K C 0.231 176.977 176.600 0.244 0.000 1.081 8 K CA 0.647 57.007 56.287 0.122 0.000 0.910 8 K CB 0.582 33.153 32.500 0.118 0.000 1.088 8 K HN 0.940 nan 8.250 nan 0.000 0.478 9 G N 1.467 110.415 108.800 0.246 0.000 2.733 9 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 9 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 9 G C -0.427 174.667 174.900 0.323 0.000 1.373 9 G CA -0.401 44.902 45.100 0.339 0.000 0.838 9 G HN 0.544 nan 8.290 nan 0.000 0.588 10 S N -0.593 115.282 115.700 0.292 0.000 2.562 10 S HA 0.541 5.011 4.470 0.000 0.000 0.275 10 S C 1.044 175.878 174.600 0.391 0.000 1.281 10 S CA -0.641 57.749 58.200 0.317 0.000 1.045 10 S CB 0.998 64.456 63.200 0.429 0.000 0.962 10 S HN 1.000 nan 8.310 nan 0.000 0.503 11 L N 4.836 126.216 121.223 0.263 0.000 2.653 11 L HA 0.384 4.724 4.340 0.000 0.000 0.231 11 L C 1.842 178.793 176.870 0.135 0.000 1.153 11 L CA 0.592 55.561 54.840 0.216 0.000 0.933 11 L CB -0.295 41.829 42.059 0.107 0.000 1.175 11 L HN 0.938 nan 8.230 nan 0.000 0.473 12 G N -2.130 106.738 108.800 0.114 0.000 3.088 12 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 12 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 12 G C 0.464 175.153 174.900 -0.351 0.000 1.159 12 G CA 0.033 45.040 45.100 -0.156 0.000 0.760 12 G HN 0.250 nan 8.290 nan 0.000 0.550 13 F N 1.198 121.135 119.950 -0.022 0.000 2.879 13 F HA 0.515 5.042 4.527 0.000 0.000 0.354 13 F C 1.002 176.740 175.800 -0.104 0.000 1.291 13 F CA -1.151 56.802 58.000 -0.078 0.000 1.238 13 F CB 1.001 39.925 39.000 -0.128 0.000 1.005 13 F HN 0.077 nan 8.300 nan 0.000 0.508 14 G N 0.250 109.102 108.800 0.087 0.000 2.685 14 G HA2 0.669 4.629 3.960 0.000 0.000 0.298 14 G HA3 0.669 4.629 3.960 0.000 0.000 0.298 14 G C -2.399 172.524 174.900 0.040 0.000 1.277 14 G CA -1.368 43.772 45.100 0.066 0.000 0.986 14 G HN -0.034 nan 8.290 nan 0.000 0.487 15 P HA 0.299 nan 4.420 nan 0.000 0.272 15 P C -0.517 176.796 177.300 0.022 0.000 1.223 15 P CA -0.482 62.659 63.100 0.068 0.000 0.784 15 P CB 1.158 32.901 31.700 0.070 0.000 0.923 16 R N 1.265 121.772 120.500 0.011 0.000 4.576 16 R HA 0.076 4.416 4.340 0.000 0.000 0.185 16 R C 0.876 177.218 176.300 0.070 0.000 1.837 16 R CA 0.069 56.075 56.100 -0.156 0.000 1.520 16 R CB -0.666 29.526 30.300 -0.180 0.000 1.403 16 R HN 0.474 nan 8.270 nan 0.000 0.831 17 K N -0.708 119.767 120.400 0.125 0.000 2.211 17 K HA 0.430 4.750 4.320 0.000 0.000 0.237 17 K C -0.465 176.302 176.600 0.279 0.000 1.002 17 K CA -0.929 55.471 56.287 0.190 0.000 0.885 17 K CB 1.386 33.959 32.500 0.120 0.000 1.136 17 K HN -0.021 nan 8.250 nan 0.000 0.448 18 R N 0.821 121.441 120.500 0.201 0.000 2.623 18 R HA 0.007 4.347 4.340 0.000 0.000 0.271 18 R C 0.121 176.546 176.300 0.208 0.000 1.043 18 R CA 0.026 56.266 56.100 0.234 0.000 1.083 18 R CB 0.773 31.186 30.300 0.187 0.000 0.974 18 R HN 0.643 nan 8.270 nan 0.000 0.436 19 S N 0.838 116.640 115.700 0.170 0.000 2.562 19 S HA -0.018 4.452 4.470 0.000 0.000 0.281 19 S C 1.115 175.756 174.600 0.068 0.000 1.333 19 S CA -0.380 57.832 58.200 0.021 0.000 1.052 19 S CB 1.039 64.103 63.200 -0.228 0.000 0.884 19 S HN 0.603 nan 8.310 nan 0.000 0.506 20 T N 3.440 118.014 114.554 0.033 0.000 2.904 20 T HA 0.070 4.420 4.350 0.000 0.000 0.267 20 T C 0.220 174.939 174.700 0.033 0.000 1.059 20 T CA 0.880 63.006 62.100 0.044 0.000 1.137 20 T CB 0.009 68.895 68.868 0.029 0.000 0.879 20 T HN 0.500 nan 8.240 nan 0.000 0.467 21 S N 0.431 116.123 115.700 -0.014 0.000 2.647 21 S HA 0.270 4.740 4.470 0.000 0.000 0.300 21 S C 0.628 175.174 174.600 -0.090 0.000 1.129 21 S CA -0.726 57.459 58.200 -0.025 0.000 1.029 21 S CB 2.393 65.573 63.200 -0.033 0.000 1.007 21 S HN 0.379 nan 8.310 nan 0.000 0.484 22 E N 2.349 122.521 120.200 -0.047 0.000 2.265 22 E HA -0.081 4.269 4.350 0.000 0.000 0.196 22 E C -0.093 176.425 176.600 -0.136 0.000 0.996 22 E CA 0.807 57.138 56.400 -0.115 0.000 0.832 22 E CB 0.254 29.987 29.700 0.054 0.000 0.756 22 E HN 0.490 nan 8.360 nan 0.000 0.491 23 T N 3.326 117.822 114.554 -0.096 0.000 2.728 23 T HA 0.251 4.601 4.350 0.000 0.000 0.296 23 T C -2.501 172.102 174.700 -0.162 0.000 0.940 23 T CA -1.512 60.517 62.100 -0.119 0.000 1.013 23 T CB 1.484 70.314 68.868 -0.065 0.000 0.912 23 T HN 0.046 nan 8.240 nan 0.000 0.484 24 P HA 0.151 nan 4.420 nan 0.000 0.267 24 P C -0.471 176.627 177.300 -0.336 0.000 1.200 24 P CA -0.311 62.597 63.100 -0.320 0.000 0.772 24 P CB 0.505 31.939 31.700 -0.444 0.000 0.855 25 R N 2.954 123.266 120.500 -0.314 0.000 2.468 25 R HA 0.356 4.696 4.340 0.000 0.000 0.302 25 R C -0.458 175.675 176.300 -0.278 0.000 1.041 25 R CA -0.618 55.342 56.100 -0.235 0.000 0.899 25 R CB 0.092 30.335 30.300 -0.094 0.000 1.167 25 R HN 0.449 nan 8.270 nan 0.000 0.483 26 F N 1.995 121.793 119.950 -0.253 0.000 2.563 26 F HA -0.032 4.495 4.527 0.000 0.000 0.363 26 F C 1.813 177.327 175.800 -0.477 0.000 1.123 26 F CA 0.287 58.008 58.000 -0.465 0.000 1.307 26 F CB 0.673 39.129 39.000 -0.906 0.000 1.115 26 F HN 0.563 nan 8.300 nan 0.000 0.592 27 N N -0.514 118.074 118.700 -0.187 0.000 2.204 27 N HA 0.197 4.937 4.740 0.000 0.000 0.219 27 N C -0.860 174.500 175.510 -0.250 0.000 1.151 27 N CA -0.202 52.739 53.050 -0.181 0.000 0.867 27 N CB 0.631 39.059 38.487 -0.098 0.000 1.043 27 N HN 0.311 nan 8.380 nan 0.000 0.516 28 S N -0.537 114.896 115.700 -0.446 0.000 2.537 28 S HA 0.461 4.931 4.470 0.000 0.000 0.270 28 S C -1.886 172.360 174.600 -0.590 0.000 1.142 28 S CA -0.783 57.191 58.200 -0.377 0.000 0.870 28 S CB 0.965 64.055 63.200 -0.183 0.000 1.112 28 S HN 0.341 nan 8.310 nan 0.000 0.466 29 W N 1.099 122.365 121.300 -0.057 0.000 2.962 29 W HA 0.544 5.204 4.660 0.000 0.000 0.341 29 W C -2.599 173.874 176.519 -0.076 0.000 1.155 29 W CA -1.999 55.293 57.345 -0.088 0.000 1.165 29 W CB 0.336 29.758 29.460 -0.063 0.000 1.435 29 W HN 0.420 nan 8.180 nan 0.000 0.546 30 P HA 0.062 nan 4.420 nan 0.000 0.271 30 P C -0.253 177.090 177.300 0.071 0.000 1.244 30 P CA -0.212 62.944 63.100 0.093 0.000 0.793 30 P CB 0.481 32.220 31.700 0.064 0.000 0.984 31 S N -0.532 115.188 115.700 0.033 0.000 2.586 31 S HA 0.207 4.677 4.470 0.000 0.000 0.274 31 S C -0.152 174.446 174.600 -0.003 0.000 1.281 31 S CA -0.771 57.439 58.200 0.017 0.000 1.035 31 S CB 0.332 63.537 63.200 0.009 0.000 0.962 31 S HN 0.264 nan 8.310 nan 0.000 0.512 32 D N 2.592 122.985 120.400 -0.012 0.000 2.489 32 D HA 0.152 4.792 4.640 0.000 0.000 0.237 32 D C 0.124 176.407 176.300 -0.027 0.000 1.212 32 D CA 0.275 54.259 54.000 -0.027 0.000 1.058 32 D CB 0.212 40.995 40.800 -0.029 0.000 1.098 32 D HN 0.558 nan 8.370 nan 0.000 0.509 33 D N 0.878 121.259 120.400 -0.031 0.000 2.685 33 D HA 0.066 4.706 4.640 0.000 0.000 0.257 33 D C 1.471 177.745 176.300 -0.042 0.000 1.472 33 D CA 0.039 54.021 54.000 -0.031 0.000 1.125 33 D CB 0.317 41.102 40.800 -0.025 0.000 0.969 33 D HN 0.311 nan 8.370 nan 0.000 0.281 34 G N 0.472 109.242 108.800 -0.050 0.000 2.332 34 G HA2 -0.055 3.905 3.960 0.000 0.000 0.311 34 G HA3 -0.055 3.905 3.960 0.000 0.000 0.311 34 G C 0.206 175.059 174.900 -0.079 0.000 1.392 34 G CA -0.129 44.933 45.100 -0.063 0.000 1.110 34 G HN 0.282 nan 8.290 nan 0.000 0.594 35 Q N 0.184 119.923 119.800 -0.100 0.000 2.492 35 Q HA 0.189 4.529 4.340 0.000 0.000 0.238 35 Q C -2.171 173.727 176.000 -0.170 0.000 1.045 35 Q CA -1.191 54.530 55.803 -0.135 0.000 0.934 35 Q CB 0.189 28.834 28.738 -0.155 0.000 1.276 35 Q HN 0.199 nan 8.270 nan 0.000 0.521 36 P HA 0.081 nan 4.420 nan 0.000 0.265 36 P C -0.767 176.364 177.300 -0.281 0.000 1.193 36 P CA 0.364 63.325 63.100 -0.230 0.000 0.765 36 P CB 0.552 32.091 31.700 -0.268 0.000 0.823 37 G N 0.941 109.719 108.800 -0.037 0.000 2.616 37 G HA2 0.366 4.326 3.960 0.000 0.000 0.294 37 G HA3 0.366 4.326 3.960 0.000 0.000 0.294 37 G C -1.358 173.539 174.900 -0.004 0.000 1.489 37 G CA -0.560 44.566 45.100 0.044 0.000 0.836 37 G HN 0.306 nan 8.290 nan 0.000 0.527 38 V N 0.918 120.822 119.914 -0.016 0.000 2.637 38 V HA 0.133 4.253 4.120 0.000 0.000 0.296 38 V C 0.909 176.964 176.094 -0.065 0.000 1.046 38 V CA 0.359 62.614 62.300 -0.075 0.000 1.066 38 V CB 1.362 33.139 31.823 -0.078 0.000 0.968 38 V HN 0.768 nan 8.190 nan 0.000 0.483 39 Q N 3.128 122.875 119.800 -0.088 0.000 2.297 39 Q HA 0.450 4.790 4.340 0.000 0.000 0.265 39 Q C 0.569 176.696 176.000 0.212 0.000 0.904 39 Q CA 0.082 55.878 55.803 -0.012 0.000 0.969 39 Q CB 0.774 29.485 28.738 -0.046 0.000 1.115 39 Q HN 0.986 nan 8.270 nan 0.000 0.433 40 G N 0.068 109.057 108.800 0.316 0.000 2.338 40 G HA2 0.424 4.384 3.960 0.000 0.000 0.295 40 G HA3 0.424 4.384 3.960 0.000 0.000 0.295 40 G C -2.181 173.165 174.900 0.743 0.000 1.461 40 G CA -0.599 44.867 45.100 0.611 0.000 0.817 40 G HN 0.087 nan 8.290 nan 0.000 0.556 41 F N -0.431 119.861 119.950 0.569 0.000 2.831 41 F HA 0.863 5.390 4.527 0.000 0.000 0.318 41 F C -0.579 175.480 175.800 0.431 0.000 1.174 41 F CA 0.074 58.336 58.000 0.436 0.000 0.918 41 F CB 1.559 40.787 39.000 0.380 0.000 1.364 41 F HN 1.295 nan 8.300 nan 0.000 0.475 42 A N 0.500 123.218 122.820 -0.170 0.000 2.569 42 A HA 0.979 5.299 4.320 0.000 0.000 0.290 42 A C -0.911 176.636 177.584 -0.063 0.000 1.136 42 A CA -0.226 51.770 52.037 -0.068 0.000 0.710 42 A CB 1.511 20.366 19.000 -0.243 0.000 1.303 42 A HN 1.717 nan 8.150 nan 0.000 0.413 43 G N -1.590 107.157 108.800 -0.088 0.000 2.548 43 G HA2 0.567 4.527 3.960 0.000 0.000 0.301 43 G HA3 0.567 4.527 3.960 0.000 0.000 0.301 43 G C -2.272 172.448 174.900 -0.300 0.000 1.349 43 G CA -0.434 44.665 45.100 -0.001 0.000 0.792 43 G HN 0.660 nan 8.290 nan 0.000 0.481 44 Y N 0.357 120.702 120.300 0.075 0.000 2.391 44 Y HA 0.538 5.088 4.550 0.000 0.000 0.341 44 Y C 0.601 176.486 175.900 -0.025 0.000 0.965 44 Y CA -0.816 57.309 58.100 0.041 0.000 1.067 44 Y CB 2.319 40.839 38.460 0.100 0.000 1.199 44 Y HN 0.557 nan 8.280 nan 0.000 0.450 45 K N 1.560 121.977 120.400 0.028 0.000 2.436 45 K HA 0.383 4.703 4.320 0.000 0.000 0.275 45 K C 0.236 176.570 176.600 -0.444 0.000 0.999 45 K CA 0.726 56.924 56.287 -0.149 0.000 0.980 45 K CB 0.661 33.084 32.500 -0.128 0.000 0.919 45 K HN 0.923 nan 8.250 nan 0.000 0.484 46 A N 3.237 125.603 122.820 -0.757 0.000 1.988 46 A HA 0.446 4.766 4.320 0.000 0.000 0.198 46 A C 0.706 177.599 177.584 -1.151 0.000 1.507 46 A CA 0.940 52.014 52.037 -1.605 0.000 0.901 46 A CB 0.282 18.387 19.000 -1.492 0.000 1.007 46 A HN 0.904 nan 8.150 nan 0.000 0.502 47 G N -1.501 106.787 108.800 -0.852 0.000 2.367 47 G HA2 0.426 4.386 3.960 0.000 0.000 0.272 47 G HA3 0.426 4.386 3.960 0.000 0.000 0.272 47 G C -1.374 173.391 174.900 -0.224 0.000 1.271 47 G CA -0.384 44.438 45.100 -0.463 0.000 0.893 47 G HN 0.242 nan 8.290 nan 0.000 0.485 48 M N 0.767 120.406 119.600 0.064 0.000 2.518 48 M HA 0.683 5.163 4.480 0.000 0.000 0.300 48 M C -0.205 176.225 176.300 0.216 0.000 1.175 48 M CA -0.630 54.736 55.300 0.110 0.000 0.890 48 M CB 2.796 35.431 32.600 0.059 0.000 1.710 48 M HN 1.074 nan 8.290 nan 0.000 0.453 49 T N -2.600 112.051 114.554 0.161 0.000 2.711 49 T HA 0.628 4.978 4.350 0.000 0.000 0.302 49 T C -1.274 173.529 174.700 0.172 0.000 1.373 49 T CA -1.016 61.179 62.100 0.160 0.000 1.000 49 T CB 1.662 70.568 68.868 0.064 0.000 1.483 49 T HN 0.792 nan 8.240 nan 0.000 0.499 50 H N -1.051 118.001 119.070 -0.031 0.000 2.710 50 H HA 0.877 5.433 4.556 0.000 0.000 0.361 50 H C -1.339 173.940 175.328 -0.082 0.000 1.175 50 H CA -1.340 54.689 56.048 -0.031 0.000 1.206 50 H CB 1.402 31.162 29.762 -0.004 0.000 1.750 50 H HN 0.674 nan 8.280 nan 0.000 0.553 51 V N 1.530 121.452 119.914 0.013 0.000 2.789 51 V HA 0.387 4.507 4.120 0.000 0.000 0.311 51 V C -1.013 175.098 176.094 0.028 0.000 1.073 51 V CA -0.748 61.503 62.300 -0.081 0.000 0.921 51 V CB 2.059 33.852 31.823 -0.049 0.000 1.009 51 V HN 0.652 nan 8.190 nan 0.000 0.426 52 V N 7.248 127.192 119.914 0.050 0.000 2.432 52 V HA 0.513 4.633 4.120 0.000 0.000 0.275 52 V C -0.241 175.900 176.094 0.079 0.000 1.043 52 V CA -0.321 62.047 62.300 0.113 0.000 0.925 52 V CB 1.127 33.061 31.823 0.185 0.000 0.985 52 V HN 0.660 nan 8.190 nan 0.000 0.466 53 L N 4.820 126.083 121.223 0.067 0.000 2.323 53 L HA 0.611 4.951 4.340 0.000 0.000 0.265 53 L C -0.181 176.717 176.870 0.046 0.000 1.012 53 L CA -0.477 54.392 54.840 0.050 0.000 0.820 53 L CB 2.233 44.316 42.059 0.040 0.000 1.334 53 L HN 0.358 nan 8.230 nan 0.000 0.427 54 V N 2.256 122.192 119.914 0.037 0.000 2.406 54 V HA 0.235 4.355 4.120 0.000 0.000 0.272 54 V C 0.471 176.584 176.094 0.030 0.000 1.043 54 V CA -0.887 61.433 62.300 0.033 0.000 0.915 54 V CB 0.915 32.754 31.823 0.027 0.000 0.988 54 V HN 0.703 nan 8.190 nan 0.000 0.466 55 N N 4.252 122.971 118.700 0.031 0.000 2.256 55 N HA -0.129 4.611 4.740 0.000 0.000 0.277 55 N C 0.820 176.347 175.510 0.029 0.000 1.362 55 N CA 0.538 53.606 53.050 0.031 0.000 0.861 55 N CB 0.481 38.986 38.487 0.030 0.000 1.136 55 N HN 0.791 nan 8.380 nan 0.000 0.492 56 D N 2.601 123.019 120.400 0.031 0.000 2.301 56 D HA -0.079 4.561 4.640 0.000 0.000 0.206 56 D C -0.146 176.174 176.300 0.034 0.000 0.979 56 D CA 0.216 54.233 54.000 0.028 0.000 0.874 56 D CB 0.294 41.109 40.800 0.025 0.000 0.968 56 D HN 0.650 nan 8.370 nan 0.000 0.510 57 E N 1.857 122.082 120.200 0.040 0.000 2.383 57 E HA -0.021 4.329 4.350 0.000 0.000 0.257 57 E C -1.517 175.103 176.600 0.033 0.000 1.079 57 E CA -1.238 55.188 56.400 0.043 0.000 0.934 57 E CB 1.264 30.992 29.700 0.046 0.000 0.978 57 E HN 0.137 nan 8.360 nan 0.000 0.462 58 P HA -0.134 nan 4.420 nan 0.000 0.222 58 P C 0.121 177.434 177.300 0.022 0.000 1.147 58 P CA 0.957 64.071 63.100 0.024 0.000 0.790 58 P CB 0.376 32.090 31.700 0.024 0.000 0.780 59 N N -0.581 118.133 118.700 0.024 0.000 2.280 59 N HA 0.012 4.752 4.740 0.000 0.000 0.192 59 N C 0.532 176.054 175.510 0.020 0.000 1.109 59 N CA 0.235 53.297 53.050 0.020 0.000 0.855 59 N CB 0.248 38.746 38.487 0.019 0.000 0.974 59 N HN 0.086 nan 8.380 nan 0.000 0.482 60 S N 1.629 117.343 115.700 0.023 0.000 2.513 60 S HA 0.300 4.770 4.470 0.000 0.000 0.276 60 S C -1.805 172.806 174.600 0.019 0.000 1.254 60 S CA -1.330 56.883 58.200 0.022 0.000 1.053 60 S CB 1.441 64.657 63.200 0.026 0.000 0.958 60 S HN -0.100 nan 8.310 nan 0.000 0.491 61 P HA 0.088 nan 4.420 nan 0.000 0.239 61 P C 0.369 177.679 177.300 0.016 0.000 1.184 61 P CA 0.658 63.767 63.100 0.015 0.000 0.760 61 P CB 0.087 31.795 31.700 0.014 0.000 0.884 62 R N -0.440 120.071 120.500 0.019 0.000 2.437 62 R HA 0.094 4.434 4.340 0.000 0.000 0.257 62 R C 0.384 176.697 176.300 0.021 0.000 0.927 62 R CA -0.198 55.914 56.100 0.020 0.000 1.078 62 R CB 0.029 30.343 30.300 0.022 0.000 1.161 62 R HN 0.325 nan 8.270 nan 0.000 0.529 63 E N 0.731 120.943 120.200 0.021 0.000 2.694 63 E HA -0.037 4.313 4.350 0.000 0.000 0.250 63 E C 0.749 177.361 176.600 0.020 0.000 0.963 63 E CA 1.036 57.449 56.400 0.022 0.000 0.949 63 E CB 0.213 29.926 29.700 0.021 0.000 0.911 63 E HN 0.292 nan 8.360 nan 0.000 0.500 64 G N 3.395 112.208 108.800 0.021 0.000 2.195 64 G HA2 -0.258 3.702 3.960 0.000 0.000 0.224 64 G HA3 -0.258 3.702 3.960 0.000 0.000 0.224 64 G C 0.207 175.120 174.900 0.021 0.000 0.990 64 G CA 0.134 45.245 45.100 0.019 0.000 0.639 64 G HN 0.512 nan 8.290 nan 0.000 0.514 65 M N 0.891 120.504 119.600 0.023 0.000 2.371 65 M HA 0.466 4.946 4.480 0.000 0.000 0.301 65 M C 0.570 176.888 176.300 0.030 0.000 1.173 65 M CA -0.781 54.533 55.300 0.024 0.000 1.020 65 M CB 0.624 33.237 32.600 0.023 0.000 1.490 65 M HN 0.016 nan 8.290 nan 0.000 0.485 66 E N 1.702 121.922 120.200 0.032 0.000 2.425 66 E HA 0.088 4.438 4.350 0.000 0.000 0.258 66 E C -0.835 175.793 176.600 0.046 0.000 1.151 66 E CA 0.476 56.901 56.400 0.042 0.000 0.958 66 E CB 0.589 30.314 29.700 0.042 0.000 0.968 66 E HN 0.489 nan 8.360 nan 0.000 0.451 67 E N 0.002 120.237 120.200 0.059 0.000 2.830 67 E HA 0.104 4.454 4.350 0.000 0.000 0.333 67 E C -1.601 175.045 176.600 0.076 0.000 0.974 67 E CA -0.147 56.288 56.400 0.059 0.000 0.819 67 E CB 1.016 30.745 29.700 0.049 0.000 1.293 67 E HN 0.263 nan 8.360 nan 0.000 0.419 68 T N 2.290 116.895 114.554 0.085 0.000 2.832 68 T HA 0.431 4.781 4.350 0.000 0.000 0.296 68 T C -0.446 174.307 174.700 0.088 0.000 0.968 68 T CA -0.309 61.859 62.100 0.115 0.000 1.107 68 T CB 1.033 69.979 68.868 0.131 0.000 0.916 68 T HN 0.154 nan 8.240 nan 0.000 0.517 69 V N 6.199 126.173 119.914 0.100 0.000 2.686 69 V HA 0.391 4.511 4.120 0.000 0.000 0.306 69 V C -2.408 173.739 176.094 0.090 0.000 1.065 69 V CA -2.185 60.161 62.300 0.076 0.000 0.894 69 V CB 2.201 34.060 31.823 0.060 0.000 1.004 69 V HN 0.662 nan 8.190 nan 0.000 0.424 70 P HA 0.459 nan 4.420 nan 0.000 0.274 70 P C -1.242 176.093 177.300 0.058 0.000 1.231 70 P CA -0.175 62.966 63.100 0.068 0.000 0.790 70 P CB 0.980 32.702 31.700 0.036 0.000 0.951 71 V N 1.655 121.603 119.914 0.057 0.000 2.851 71 V HA 0.326 4.446 4.120 0.000 0.000 0.307 71 V C -0.410 175.697 176.094 0.021 0.000 1.129 71 V CA -0.462 61.861 62.300 0.038 0.000 0.932 71 V CB 2.550 34.393 31.823 0.033 0.000 1.024 71 V HN 0.413 nan 8.190 nan 0.000 0.426 72 T N 3.462 118.018 114.554 0.004 0.000 2.767 72 T HA 0.500 4.850 4.350 0.000 0.000 0.284 72 T C -0.211 174.455 174.700 -0.057 0.000 0.973 72 T CA -0.302 61.774 62.100 -0.040 0.000 0.996 72 T CB 1.402 70.243 68.868 -0.045 0.000 0.927 72 T HN 0.387 nan 8.240 nan 0.000 0.456 73 V N 5.650 125.472 119.914 -0.154 0.000 2.488 73 V HA 0.401 4.521 4.120 0.000 0.000 0.277 73 V C 0.121 176.093 176.094 -0.203 0.000 1.046 73 V CA -0.339 61.848 62.300 -0.187 0.000 0.986 73 V CB 0.472 32.087 31.823 -0.345 0.000 0.989 73 V HN 0.764 nan 8.190 nan 0.000 0.475 74 I N 4.154 124.706 120.570 -0.031 0.000 2.478 74 I HA 0.343 4.513 4.170 0.000 0.000 0.287 74 I C 0.066 176.260 176.117 0.129 0.000 1.042 74 I CA -0.499 60.822 61.300 0.036 0.000 1.067 74 I CB 2.012 40.127 38.000 0.192 0.000 1.233 74 I HN 0.593 nan 8.210 nan 0.000 0.431 75 E N 4.819 125.099 120.200 0.133 0.000 2.166 75 E HA 0.120 4.470 4.350 0.000 0.000 0.279 75 E C 0.012 176.766 176.600 0.257 0.000 1.095 75 E CA 0.006 56.536 56.400 0.216 0.000 0.888 75 E CB 0.671 30.515 29.700 0.241 0.000 1.041 75 E HN 0.569 nan 8.360 nan 0.000 0.414 76 T N 0.712 115.405 114.554 0.233 0.000 3.350 76 T HA 0.314 4.664 4.350 0.000 0.000 0.246 76 T C -2.505 172.377 174.700 0.303 0.000 1.284 76 T CA -2.115 60.158 62.100 0.287 0.000 1.329 76 T CB 0.240 69.246 68.868 0.229 0.000 1.033 76 T HN 0.087 nan 8.240 nan 0.000 0.632 77 P HA 0.245 nan 4.420 nan 0.000 0.271 77 P C -2.470 174.955 177.300 0.208 0.000 1.244 77 P CA -1.057 62.141 63.100 0.164 0.000 0.793 77 P CB -0.367 31.404 31.700 0.119 0.000 0.984 78 P HA 0.133 nan 4.420 nan 0.000 0.269 78 P C -0.310 176.963 177.300 -0.046 0.000 1.215 78 P CA 0.715 63.883 63.100 0.114 0.000 0.780 78 P CB 0.336 32.051 31.700 0.024 0.000 0.898 79 M N 1.558 121.019 119.600 -0.231 0.000 2.852 79 M HA 0.524 5.004 4.480 0.000 0.000 0.301 79 M C 0.090 176.209 176.300 -0.302 0.000 1.229 79 M CA -0.720 54.343 55.300 -0.395 0.000 0.832 79 M CB 1.943 34.212 32.600 -0.551 0.000 1.726 79 M HN 0.096 nan 8.290 nan 0.000 0.497 80 R N 0.314 120.687 120.500 -0.212 0.000 2.500 80 R HA 0.492 4.832 4.340 0.000 0.000 0.299 80 R C -1.211 175.113 176.300 0.041 0.000 1.038 80 R CA -0.530 55.548 56.100 -0.036 0.000 0.903 80 R CB 1.748 31.939 30.300 -0.183 0.000 1.177 80 R HN 0.800 nan 8.270 nan 0.000 0.455 81 A N 3.240 126.125 122.820 0.107 0.000 2.655 81 A HA 0.163 4.483 4.320 0.000 0.000 0.297 81 A C 1.088 178.635 177.584 -0.062 0.000 1.461 81 A CA -0.307 51.694 52.037 -0.060 0.000 1.146 81 A CB 0.038 18.900 19.000 -0.230 0.000 1.108 81 A HN 0.576 nan 8.150 nan 0.000 0.550 82 V N 1.196 121.087 119.914 -0.038 0.000 3.573 82 V HA 0.311 4.431 4.120 0.000 0.000 0.270 82 V C 1.107 176.979 176.094 -0.370 0.000 1.221 82 V CA 1.445 63.735 62.300 -0.016 0.000 1.163 82 V CB -1.646 30.334 31.823 0.263 0.000 0.847 82 V HN 1.125 nan 8.190 nan 0.000 0.468 83 A N 0.038 122.543 122.820 -0.525 0.000 2.583 83 A HA 0.622 4.942 4.320 0.000 0.000 0.292 83 A C -1.772 175.546 177.584 -0.443 0.000 1.045 83 A CA -0.378 51.220 52.037 -0.730 0.000 0.672 83 A CB 1.401 19.289 19.000 -1.853 0.000 1.283 83 A HN -0.004 nan 8.150 nan 0.000 0.419 84 L N 1.902 122.933 121.223 -0.321 0.000 2.295 84 L HA 0.635 4.975 4.340 0.000 0.000 0.281 84 L C 0.017 176.800 176.870 -0.144 0.000 1.018 84 L CA -0.281 54.444 54.840 -0.191 0.000 0.841 84 L CB 0.852 42.833 42.059 -0.131 0.000 1.218 84 L HN 0.951 nan 8.230 nan 0.000 0.424 85 R N 4.392 124.820 120.500 -0.120 0.000 2.349 85 R HA 0.738 5.078 4.340 0.000 0.000 0.299 85 R C -0.980 175.279 176.300 -0.067 0.000 1.027 85 R CA -0.254 55.786 56.100 -0.100 0.000 0.958 85 R CB 1.372 31.614 30.300 -0.097 0.000 1.047 85 R HN 0.793 nan 8.270 nan 0.000 0.468 86 A N 4.435 127.185 122.820 -0.116 0.000 2.331 86 A HA 0.483 4.803 4.320 0.000 0.000 0.320 86 A C -1.647 175.855 177.584 -0.138 0.000 1.138 86 A CA -0.594 51.416 52.037 -0.045 0.000 0.790 86 A CB 0.726 19.718 19.000 -0.014 0.000 1.206 86 A HN 0.724 nan 8.150 nan 0.000 0.470 87 Y N 0.703 121.009 120.300 0.010 0.000 2.387 87 Y HA 0.485 5.035 4.550 0.000 0.000 0.330 87 Y C 0.686 176.604 175.900 0.031 0.000 1.133 87 Y CA -0.374 57.742 58.100 0.027 0.000 1.152 87 Y CB 1.651 40.129 38.460 0.030 0.000 1.215 87 Y HN 0.797 nan 8.280 nan 0.000 0.466 88 E N 0.829 121.144 120.200 0.190 0.000 2.212 88 E HA 0.366 4.716 4.350 0.000 0.000 0.268 88 E C -1.603 175.079 176.600 0.137 0.000 0.902 88 E CA -1.092 55.387 56.400 0.133 0.000 0.779 88 E CB 1.449 31.205 29.700 0.094 0.000 1.172 88 E HN 0.378 nan 8.360 nan 0.000 0.409 89 D N 2.750 123.214 120.400 0.107 0.000 2.348 89 D HA 0.178 4.818 4.640 0.000 0.000 0.253 89 D C -0.188 176.165 176.300 0.089 0.000 1.161 89 D CA 0.314 54.368 54.000 0.091 0.000 0.876 89 D CB 1.541 42.380 40.800 0.066 0.000 1.160 89 D HN 0.618 nan 8.370 nan 0.000 0.459 90 T N -1.225 113.389 114.554 0.100 0.000 2.865 90 T HA 0.444 4.794 4.350 0.000 0.000 0.294 90 T C -2.309 172.427 174.700 0.060 0.000 1.119 90 T CA -1.803 60.367 62.100 0.116 0.000 1.007 90 T CB 1.882 70.869 68.868 0.199 0.000 1.225 90 T HN -0.156 nan 8.240 nan 0.000 0.515 91 P HA 0.060 nan 4.420 nan 0.000 0.229 91 P C -0.320 176.649 177.300 -0.552 0.000 1.150 91 P CA 0.894 63.803 63.100 -0.318 0.000 0.765 91 P CB -0.249 31.174 31.700 -0.463 0.000 0.783 92 Y N -1.600 118.721 120.300 0.034 0.000 2.734 92 Y HA 0.502 5.052 4.550 0.000 0.000 0.278 92 Y C 1.514 177.439 175.900 0.042 0.000 1.108 92 Y CA -0.022 58.099 58.100 0.035 0.000 1.211 92 Y CB 0.125 38.607 38.460 0.036 0.000 1.182 92 Y HN -0.060 nan 8.280 nan 0.000 0.547 93 G N 0.485 109.361 108.800 0.125 0.000 2.512 93 G HA2 -0.173 3.787 3.960 0.000 0.000 0.210 93 G HA3 -0.173 3.787 3.960 0.000 0.000 0.210 93 G C -0.789 174.188 174.900 0.128 0.000 1.295 93 G CA -1.020 44.144 45.100 0.106 0.000 0.934 93 G HN 0.165 nan 8.290 nan 0.000 0.554 94 Q N 0.155 120.032 119.800 0.127 0.000 2.230 94 Q HA 0.701 5.041 4.340 0.000 0.000 0.248 94 Q C 0.144 176.302 176.000 0.264 0.000 0.915 94 Q CA -0.294 55.616 55.803 0.179 0.000 0.900 94 Q CB 1.497 30.300 28.738 0.109 0.000 1.229 94 Q HN 0.529 nan 8.270 nan 0.000 0.439 95 R N 1.725 122.409 120.500 0.306 0.000 2.584 95 R HA 0.374 4.714 4.340 0.000 0.000 0.276 95 R C -2.786 173.572 176.300 0.097 0.000 1.046 95 R CA -2.205 54.029 56.100 0.224 0.000 0.906 95 R CB 1.780 32.158 30.300 0.130 0.000 1.215 95 R HN 0.390 nan 8.270 nan 0.000 0.449 96 P HA -0.032 nan 4.420 nan 0.000 0.263 96 P C 0.084 177.277 177.300 -0.178 0.000 1.195 96 P CA 0.278 63.122 63.100 -0.427 0.000 0.762 96 P CB 0.737 32.239 31.700 -0.329 0.000 0.799 97 L N 2.517 123.637 121.223 -0.172 0.000 2.194 97 L HA 0.139 4.479 4.340 0.000 0.000 0.197 97 L C 0.566 177.415 176.870 -0.035 0.000 1.106 97 L CA 1.477 56.283 54.840 -0.057 0.000 0.785 97 L CB 0.171 42.218 42.059 -0.022 0.000 0.960 97 L HN 0.421 nan 8.230 nan 0.000 0.465 98 T N -2.039 112.494 114.554 -0.035 0.000 2.645 98 T HA 0.441 4.791 4.350 0.000 0.000 0.300 98 T C -1.539 173.184 174.700 0.038 0.000 1.210 98 T CA -0.776 61.340 62.100 0.028 0.000 1.034 98 T CB 2.295 71.200 68.868 0.063 0.000 1.537 98 T HN 0.027 nan 8.240 nan 0.000 0.492 99 E N -0.041 120.242 120.200 0.139 0.000 2.343 99 E HA 0.588 4.938 4.350 0.000 0.000 0.278 99 E C -1.672 175.103 176.600 0.292 0.000 0.910 99 E CA -0.799 55.690 56.400 0.148 0.000 0.757 99 E CB 2.758 32.593 29.700 0.225 0.000 1.218 99 E HN 0.310 nan 8.360 nan 0.000 0.435 100 V N 2.778 122.780 119.914 0.146 0.000 2.357 100 V HA 0.376 4.496 4.120 0.000 0.000 0.284 100 V C -0.868 175.315 176.094 0.147 0.000 1.018 100 V CA -0.620 61.845 62.300 0.275 0.000 0.841 100 V CB 0.127 32.019 31.823 0.114 0.000 0.991 100 V HN 0.594 nan 8.190 nan 0.000 0.437 101 W N 2.743 124.187 121.300 0.240 0.000 2.630 101 W HA 0.726 5.386 4.660 0.000 0.000 0.365 101 W C 0.887 177.506 176.519 0.167 0.000 1.270 101 W CA -0.237 57.188 57.345 0.133 0.000 1.291 101 W CB 1.276 30.721 29.460 -0.024 0.000 1.440 101 W HN 0.615 nan 8.180 nan 0.000 0.652 102 T N -3.107 111.675 114.554 0.379 0.000 2.735 102 T HA 0.396 4.746 4.350 0.000 0.000 0.262 102 T C -0.173 174.442 174.700 -0.141 0.000 0.955 102 T CA -0.481 61.661 62.100 0.071 0.000 1.022 102 T CB 1.359 70.182 68.868 -0.074 0.000 1.455 102 T HN 0.433 nan 8.240 nan 0.000 0.583 103 D N -0.854 119.319 120.400 -0.379 0.000 2.448 103 D HA 0.116 4.756 4.640 0.000 0.000 0.256 103 D C -0.145 175.739 176.300 -0.693 0.000 1.108 103 D CA -0.038 53.694 54.000 -0.446 0.000 0.848 103 D CB 0.618 41.351 40.800 -0.112 0.000 1.281 103 D HN 0.615 nan 8.370 nan 0.000 0.509 104 E N 0.934 120.806 120.200 -0.547 0.000 2.052 104 E HA 0.323 4.673 4.350 0.000 0.000 0.283 104 E C -0.811 175.568 176.600 -0.367 0.000 1.071 104 E CA -0.021 56.190 56.400 -0.315 0.000 0.851 104 E CB 0.609 30.235 29.700 -0.123 0.000 1.066 104 E HN 0.042 nan 8.360 nan 0.000 0.396 105 F N 0.855 120.887 119.950 0.136 0.000 2.522 105 F HA 0.195 4.722 4.527 0.000 0.000 0.324 105 F C 0.815 176.721 175.800 0.177 0.000 1.077 105 F CA -1.154 56.951 58.000 0.175 0.000 0.944 105 F CB 1.196 40.278 39.000 0.137 0.000 1.175 105 F HN 0.433 nan 8.300 nan 0.000 0.468 106 H N 1.419 120.705 119.070 0.360 0.000 2.848 106 H HA -0.019 4.537 4.556 0.000 0.000 0.341 106 H C 1.275 176.703 175.328 0.166 0.000 1.060 106 H CA 0.641 56.833 56.048 0.240 0.000 1.444 106 H CB 1.506 31.446 29.762 0.297 0.000 1.446 106 H HN 0.883 nan 8.280 nan 0.000 0.583 107 S N 3.168 118.619 115.700 -0.415 0.000 2.421 107 S HA -0.238 4.232 4.470 0.000 0.000 0.239 107 S C 0.749 175.226 174.600 -0.205 0.000 1.054 107 S CA 1.898 59.927 58.200 -0.285 0.000 1.035 107 S CB -0.096 62.922 63.200 -0.304 0.000 0.840 107 S HN 0.817 nan 8.310 nan 0.000 0.475 108 E N -0.052 120.007 120.200 -0.234 0.000 2.989 108 E HA 0.337 4.687 4.350 0.000 0.000 0.207 108 E C 0.459 177.086 176.600 0.044 0.000 0.989 108 E CA -0.228 56.155 56.400 -0.029 0.000 1.186 108 E CB 0.668 30.376 29.700 0.014 0.000 1.141 108 E HN 0.349 nan 8.360 nan 0.000 0.454 109 L N 1.544 122.779 121.223 0.020 0.000 2.492 109 L HA -0.024 4.316 4.340 0.000 0.000 0.223 109 L C 1.542 178.349 176.870 -0.104 0.000 1.132 109 L CA 1.398 56.191 54.840 -0.079 0.000 0.850 109 L CB 0.127 42.129 42.059 -0.094 0.000 0.966 109 L HN 0.148 nan 8.230 nan 0.000 0.454 110 D N -1.271 119.076 120.400 -0.087 0.000 2.363 110 D HA -0.166 4.474 4.640 0.000 0.000 0.226 110 D C 1.577 177.837 176.300 -0.067 0.000 1.020 110 D CA 0.249 54.190 54.000 -0.099 0.000 0.892 110 D CB -0.209 40.535 40.800 -0.093 0.000 0.900 110 D HN 0.375 nan 8.370 nan 0.000 0.531 111 R N -0.341 120.132 120.500 -0.046 0.000 2.313 111 R HA 0.110 4.450 4.340 0.000 0.000 0.199 111 R C 0.899 177.183 176.300 -0.026 0.000 0.958 111 R CA 0.656 56.739 56.100 -0.028 0.000 1.047 111 R CB 0.405 30.700 30.300 -0.009 0.000 0.955 111 R HN 0.155 nan 8.270 nan 0.000 0.481 112 T N -0.889 113.640 114.554 -0.041 0.000 3.254 112 T HA 0.255 4.605 4.350 0.000 0.000 0.267 112 T C 0.268 174.942 174.700 -0.044 0.000 0.946 112 T CA -0.034 62.048 62.100 -0.030 0.000 0.991 112 T CB 0.521 69.377 68.868 -0.019 0.000 1.205 112 T HN -0.092 nan 8.240 nan 0.000 0.494 113 L N 1.373 122.552 121.223 -0.074 0.000 2.304 113 L HA 0.595 4.935 4.340 0.000 0.000 0.268 113 L C -0.729 176.052 176.870 -0.148 0.000 1.010 113 L CA -1.090 53.689 54.840 -0.102 0.000 0.813 113 L CB 0.981 42.971 42.059 -0.115 0.000 1.315 113 L HN -0.038 nan 8.230 nan 0.000 0.445 114 D N 1.524 121.819 120.400 -0.175 0.000 2.500 114 D HA 0.207 4.847 4.640 0.000 0.000 0.219 114 D C -0.295 175.827 176.300 -0.297 0.000 1.137 114 D CA -0.128 53.758 54.000 -0.190 0.000 0.946 114 D CB 1.114 41.821 40.800 -0.154 0.000 1.022 114 D HN 0.076 nan 8.370 nan 0.000 0.518 115 V N 3.441 123.146 119.914 -0.349 0.000 2.752 115 V HA -0.047 4.073 4.120 0.000 0.000 0.306 115 V C -1.753 174.061 176.094 -0.467 0.000 1.099 115 V CA -0.773 61.189 62.300 -0.564 0.000 1.240 115 V CB -0.315 31.126 31.823 -0.636 0.000 0.887 115 V HN 0.318 nan 8.190 nan 0.000 0.499 116 P HA 0.180 nan 4.420 nan 0.000 0.267 116 P C 0.342 177.607 177.300 -0.057 0.000 1.209 116 P CA 0.052 62.970 63.100 -0.303 0.000 0.763 116 P CB 0.521 31.986 31.700 -0.391 0.000 0.816 117 E N 0.771 120.950 120.200 -0.035 0.000 2.447 117 E HA 0.067 4.417 4.350 0.000 0.000 0.204 117 E C -0.340 176.293 176.600 0.055 0.000 0.977 117 E CA 0.306 56.725 56.400 0.031 0.000 0.950 117 E CB 0.447 30.147 29.700 -0.001 0.000 0.975 117 E HN 0.476 nan 8.360 nan 0.000 0.496 118 D N 0.244 120.671 120.400 0.045 0.000 2.478 118 D HA 0.192 4.832 4.640 0.000 0.000 0.240 118 D C -1.477 174.892 176.300 0.116 0.000 1.364 118 D CA -0.276 53.764 54.000 0.066 0.000 0.987 118 D CB 1.321 42.141 40.800 0.033 0.000 1.328 118 D HN 0.025 nan 8.370 nan 0.000 0.584 119 H N 0.409 119.492 119.070 0.021 0.000 2.851 119 H HA 0.314 4.870 4.556 0.000 0.000 0.372 119 H C -1.578 173.780 175.328 0.051 0.000 1.158 119 H CA -0.606 55.460 56.048 0.030 0.000 1.159 119 H CB 1.925 31.720 29.762 0.055 0.000 1.757 119 H HN 0.034 nan 8.280 nan 0.000 0.546 120 D N 5.113 125.223 120.400 -0.482 0.000 2.493 120 D HA 0.207 4.847 4.640 0.000 0.000 0.235 120 D C -1.893 174.056 176.300 -0.585 0.000 1.117 120 D CA -2.035 51.738 54.000 -0.379 0.000 0.930 120 D CB 1.302 42.001 40.800 -0.169 0.000 1.010 120 D HN 0.398 nan 8.370 nan 0.000 0.514 121 P HA -0.124 nan 4.420 nan 0.000 0.215 121 P C 0.580 177.823 177.300 -0.095 0.000 1.157 121 P CA 1.164 64.137 63.100 -0.211 0.000 0.874 121 P CB 0.460 32.146 31.700 -0.024 0.000 0.790 122 D N -0.379 119.975 120.400 -0.077 0.000 2.092 122 D HA -0.171 4.469 4.640 0.000 0.000 0.193 122 D C 2.089 178.370 176.300 -0.031 0.000 0.994 122 D CA 1.655 55.632 54.000 -0.038 0.000 0.828 122 D CB -0.988 39.795 40.800 -0.030 0.000 0.963 122 D HN 0.038 nan 8.370 nan 0.000 0.450 123 A N 0.928 123.719 122.820 -0.048 0.000 1.917 123 A HA -0.147 4.173 4.320 0.000 0.000 0.219 123 A C 2.275 179.856 177.584 -0.004 0.000 1.182 123 A CA 2.375 54.396 52.037 -0.025 0.000 0.633 123 A CB -1.094 17.887 19.000 -0.032 0.000 0.819 123 A HN 0.263 nan 8.150 nan 0.000 0.448 124 A N -0.576 122.241 122.820 -0.005 0.000 1.858 124 A HA -0.208 4.112 4.320 0.000 0.000 0.216 124 A C 2.054 179.662 177.584 0.041 0.000 1.190 124 A CA 1.872 53.938 52.037 0.049 0.000 0.617 124 A CB -0.668 18.404 19.000 0.120 0.000 0.827 124 A HN 0.668 nan 8.150 nan 0.000 0.443 125 E N -0.451 119.766 120.200 0.028 0.000 2.085 125 E HA -0.267 4.083 4.350 0.000 0.000 0.194 125 E C 2.040 178.655 176.600 0.025 0.000 0.994 125 E CA 1.479 57.894 56.400 0.025 0.000 0.801 125 E CB -0.137 29.572 29.700 0.016 0.000 0.743 125 E HN 0.759 nan 8.360 nan 0.000 0.453 126 E N 0.331 120.542 120.200 0.019 0.000 2.031 126 E HA -0.293 4.057 4.350 0.000 0.000 0.193 126 E C 2.215 178.832 176.600 0.028 0.000 0.994 126 E CA 1.435 57.847 56.400 0.020 0.000 0.800 126 E CB -0.125 29.582 29.700 0.012 0.000 0.752 126 E HN 0.287 nan 8.360 nan 0.000 0.447 127 Q N 0.470 120.287 119.800 0.028 0.000 2.133 127 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 127 Q C 2.171 178.196 176.000 0.042 0.000 0.991 127 Q CA 2.057 57.879 55.803 0.033 0.000 0.867 127 Q CB -0.174 28.584 28.738 0.033 0.000 0.911 127 Q HN 0.415 nan 8.270 nan 0.000 0.417 128 I N -0.026 120.570 120.570 0.043 0.000 2.202 128 I HA -0.269 3.901 4.170 0.000 0.000 0.242 128 I C 2.440 178.604 176.117 0.078 0.000 1.091 128 I CA 1.263 62.592 61.300 0.049 0.000 1.368 128 I CB -0.311 37.709 38.000 0.034 0.000 1.058 128 I HN 0.234 nan 8.210 nan 0.000 0.410 129 R N 0.593 121.138 120.500 0.075 0.000 2.115 129 R HA -0.126 4.214 4.340 0.000 0.000 0.230 129 R C 1.735 178.088 176.300 0.089 0.000 1.111 129 R CA 1.154 57.318 56.100 0.106 0.000 0.976 129 R CB -0.322 30.023 30.300 0.074 0.000 0.870 129 R HN 0.423 nan 8.270 nan 0.000 0.445 130 D N 1.012 121.447 120.400 0.058 0.000 2.097 130 D HA -0.088 4.552 4.640 0.000 0.000 0.197 130 D C 1.918 178.248 176.300 0.051 0.000 0.984 130 D CA 1.387 55.410 54.000 0.039 0.000 0.826 130 D CB -0.154 40.664 40.800 0.030 0.000 0.973 130 D HN 0.190 nan 8.370 nan 0.000 0.460 131 A N 0.896 123.758 122.820 0.070 0.000 1.908 131 A HA -0.258 4.062 4.320 0.000 0.000 0.218 131 A C 2.062 179.719 177.584 0.122 0.000 1.181 131 A CA 2.014 54.099 52.037 0.080 0.000 0.627 131 A CB -0.947 18.100 19.000 0.078 0.000 0.818 131 A HN 0.284 nan 8.150 nan 0.000 0.445 132 H N 0.040 119.122 119.070 0.020 0.000 2.421 132 H HA -0.043 4.513 4.556 0.000 0.000 0.298 132 H C 1.845 177.181 175.328 0.014 0.000 1.087 132 H CA 1.904 57.962 56.048 0.018 0.000 1.330 132 H CB -0.230 29.541 29.762 0.015 0.000 1.388 132 H HN 0.643 nan 8.280 nan 0.000 0.526 133 E N -0.289 119.864 120.200 -0.080 0.000 2.077 133 E HA -0.133 4.217 4.350 0.000 0.000 0.193 133 E C 2.235 178.785 176.600 -0.083 0.000 0.989 133 E CA 0.953 57.267 56.400 -0.143 0.000 0.800 133 E CB -0.149 29.512 29.700 -0.065 0.000 0.746 133 E HN 0.591 nan 8.360 nan 0.000 0.452 134 A N 0.262 123.071 122.820 -0.020 0.000 2.119 134 A HA 0.107 4.427 4.320 0.000 0.000 0.217 134 A C 1.705 179.296 177.584 0.013 0.000 1.153 134 A CA 1.029 53.066 52.037 0.001 0.000 0.692 134 A CB -0.387 18.624 19.000 0.020 0.000 0.799 134 A HN 0.358 nan 8.150 nan 0.000 0.458 135 G N -0.631 108.188 108.800 0.032 0.000 2.212 135 G HA2 -0.179 3.781 3.960 0.000 0.000 0.255 135 G HA3 -0.179 3.781 3.960 0.000 0.000 0.255 135 G C -0.056 174.890 174.900 0.076 0.000 1.062 135 G CA 0.381 45.520 45.100 0.065 0.000 0.815 135 G HN 0.473 nan 8.290 nan 0.000 0.497 136 D N -0.806 119.646 120.400 0.086 0.000 2.469 136 D HA 0.120 4.760 4.640 0.000 0.000 0.215 136 D C 0.985 177.340 176.300 0.090 0.000 1.154 136 D CA -0.379 53.667 54.000 0.077 0.000 0.832 136 D CB 0.717 41.557 40.800 0.067 0.000 1.008 136 D HN 0.399 nan 8.370 nan 0.000 0.506 137 L N 2.112 123.400 121.223 0.109 0.000 2.433 137 L HA 0.376 4.716 4.340 0.000 0.000 0.275 137 L C 0.635 177.548 176.870 0.072 0.000 1.128 137 L CA 0.104 54.999 54.840 0.091 0.000 0.875 137 L CB 0.658 42.762 42.059 0.076 0.000 1.171 137 L HN -0.088 nan 8.230 nan 0.000 0.463 138 G N 3.780 112.638 108.800 0.095 0.000 2.502 138 G HA2 0.311 4.271 3.960 0.000 0.000 0.305 138 G HA3 0.311 4.271 3.960 0.000 0.000 0.305 138 G C -0.641 174.301 174.900 0.069 0.000 1.190 138 G CA -0.277 44.875 45.100 0.087 0.000 0.933 138 G HN 0.863 nan 8.290 nan 0.000 0.503 139 D N -1.033 119.372 120.400 0.008 0.000 2.404 139 D HA -0.103 4.537 4.640 0.000 0.000 0.229 139 D C -0.278 176.035 176.300 0.022 0.000 1.292 139 D CA 0.638 54.617 54.000 -0.035 0.000 0.887 139 D CB 0.369 41.103 40.800 -0.110 0.000 1.246 139 D HN 0.189 nan 8.370 nan 0.000 0.524 140 L N -0.032 121.168 121.223 -0.038 0.000 2.381 140 L HA 0.555 4.895 4.340 0.000 0.000 0.274 140 L C 0.294 177.116 176.870 -0.080 0.000 0.988 140 L CA -0.864 53.968 54.840 -0.012 0.000 0.824 140 L CB 1.797 43.824 42.059 -0.053 0.000 1.263 140 L HN 0.333 nan 8.230 nan 0.000 0.410 141 R N 3.455 123.945 120.500 -0.018 0.000 2.795 141 R HA 0.754 5.094 4.340 0.000 0.000 0.275 141 R C -1.450 174.802 176.300 -0.080 0.000 0.981 141 R CA -0.962 55.082 56.100 -0.093 0.000 0.917 141 R CB 2.490 32.757 30.300 -0.055 0.000 1.202 141 R HN 0.439 nan 8.270 nan 0.000 0.469 142 L N 2.755 123.901 121.223 -0.128 0.000 2.307 142 L HA 0.450 4.790 4.340 0.000 0.000 0.284 142 L C -0.097 176.709 176.870 -0.107 0.000 1.023 142 L CA -1.118 53.633 54.840 -0.148 0.000 0.810 142 L CB 1.271 43.216 42.059 -0.190 0.000 1.231 142 L HN 0.359 nan 8.230 nan 0.000 0.423 143 I N 2.430 122.905 120.570 -0.158 0.000 2.533 143 I HA 0.162 4.332 4.170 0.000 0.000 0.284 143 I C 0.463 176.542 176.117 -0.063 0.000 1.109 143 I CA 0.575 61.812 61.300 -0.106 0.000 1.412 143 I CB 0.647 38.507 38.000 -0.234 0.000 1.396 143 I HN 0.629 nan 8.210 nan 0.000 0.543 144 T N 6.337 120.913 114.554 0.036 0.000 2.916 144 T HA 0.590 4.940 4.350 0.000 0.000 0.292 144 T C -0.427 174.359 174.700 0.142 0.000 1.055 144 T CA -0.564 61.580 62.100 0.073 0.000 1.009 144 T CB 2.416 71.341 68.868 0.094 0.000 1.118 144 T HN 0.737 nan 8.240 nan 0.000 0.497 145 H N -0.922 118.189 119.070 0.069 0.000 3.008 145 H HA 0.652 5.208 4.556 0.000 0.000 0.354 145 H C -1.026 174.307 175.328 0.008 0.000 1.252 145 H CA -0.905 55.172 56.048 0.049 0.000 1.117 145 H CB 1.273 31.085 29.762 0.083 0.000 1.857 145 H HN 0.720 nan 8.280 nan 0.000 0.547 146 T N -0.967 113.702 114.554 0.191 0.000 2.897 146 T HA 0.493 4.843 4.350 0.000 0.000 0.278 146 T C 0.028 174.840 174.700 0.186 0.000 0.981 146 T CA -0.778 61.378 62.100 0.093 0.000 0.973 146 T CB 1.388 70.359 68.868 0.172 0.000 1.092 146 T HN 0.354 nan 8.240 nan 0.000 0.543 147 V N 2.507 122.444 119.914 0.038 0.000 2.271 147 V HA 0.276 4.396 4.120 0.000 0.000 0.259 147 V C -1.882 174.195 176.094 -0.029 0.000 1.030 147 V CA -1.507 60.744 62.300 -0.082 0.000 0.957 147 V CB 0.378 32.062 31.823 -0.233 0.000 1.186 147 V HN 0.715 nan 8.190 nan 0.000 0.471 148 P HA -0.177 nan 4.420 nan 0.000 0.218 148 P C 1.331 178.569 177.300 -0.104 0.000 1.146 148 P CA 1.248 64.248 63.100 -0.167 0.000 0.813 148 P CB 0.374 31.985 31.700 -0.149 0.000 0.778 149 D N -0.773 119.622 120.400 -0.008 0.000 2.218 149 D HA -0.115 4.525 4.640 0.000 0.000 0.204 149 D C 1.815 178.127 176.300 0.021 0.000 0.976 149 D CA 1.119 55.139 54.000 0.033 0.000 0.853 149 D CB -0.537 40.347 40.800 0.139 0.000 0.939 149 D HN 0.022 nan 8.370 nan 0.000 0.481 150 A N -0.495 122.332 122.820 0.012 0.000 2.168 150 A HA 0.103 4.423 4.320 0.000 0.000 0.215 150 A C 0.711 178.302 177.584 0.012 0.000 1.152 150 A CA 0.342 52.393 52.037 0.024 0.000 0.716 150 A CB 0.281 19.297 19.000 0.027 0.000 0.794 150 A HN 0.089 nan 8.150 nan 0.000 0.465 151 V N 0.586 120.479 119.914 -0.035 0.000 2.284 151 V HA 0.200 4.320 4.120 0.000 0.000 0.274 151 V C -1.916 174.124 176.094 -0.089 0.000 1.023 151 V CA -1.072 61.201 62.300 -0.044 0.000 0.808 151 V CB 1.254 33.028 31.823 -0.082 0.000 1.035 151 V HN 0.156 nan 8.190 nan 0.000 0.445 152 P HA -0.113 nan 4.420 nan 0.000 0.215 152 P C 1.744 178.947 177.300 -0.161 0.000 1.153 152 P CA 1.311 64.360 63.100 -0.084 0.000 0.853 152 P CB 0.257 31.930 31.700 -0.046 0.000 0.788 153 S N -1.167 114.382 115.700 -0.252 0.000 2.465 153 S HA -0.043 4.427 4.470 0.000 0.000 0.241 153 S C 0.917 175.229 174.600 -0.480 0.000 1.000 153 S CA 0.645 58.534 58.200 -0.518 0.000 0.964 153 S CB -0.618 61.890 63.200 -1.153 0.000 0.763 153 S HN -0.045 nan 8.310 nan 0.000 0.512 154 V N 3.135 122.861 119.914 -0.312 0.000 2.333 154 V HA 0.186 4.306 4.120 0.000 0.000 0.274 154 V C -1.561 174.429 176.094 -0.173 0.000 1.028 154 V CA -1.655 60.504 62.300 -0.234 0.000 0.851 154 V CB 1.090 32.726 31.823 -0.312 0.000 1.000 154 V HN 0.108 nan 8.190 nan 0.000 0.456 155 P HA -0.183 nan 4.420 nan 0.000 0.216 155 P C 0.468 177.729 177.300 -0.065 0.000 1.154 155 P CA 1.185 64.237 63.100 -0.079 0.000 0.865 155 P CB 0.044 31.712 31.700 -0.053 0.000 0.789 156 K N 0.060 120.420 120.400 -0.067 0.000 2.380 156 K HA 0.079 4.399 4.320 0.000 0.000 0.267 156 K C 0.432 177.004 176.600 -0.046 0.000 0.990 156 K CA 0.287 56.548 56.287 -0.042 0.000 0.946 156 K CB 0.796 33.285 32.500 -0.017 0.000 0.937 156 K HN 0.004 nan 8.250 nan 0.000 0.491 157 K N 0.655 121.051 120.400 -0.007 0.000 2.474 157 K HA 0.039 4.359 4.320 0.000 0.000 0.202 157 K C 0.070 176.699 176.600 0.049 0.000 1.248 157 K CA -0.186 56.116 56.287 0.023 0.000 0.946 157 K CB 0.561 33.078 32.500 0.029 0.000 1.102 157 K HN 0.493 nan 8.250 nan 0.000 0.541 158 K N 3.302 123.722 120.400 0.034 0.000 2.453 158 K HA 0.045 4.365 4.320 0.000 0.000 0.280 158 K C -2.623 174.012 176.600 0.059 0.000 1.045 158 K CA -1.294 55.015 56.287 0.037 0.000 1.059 158 K CB 0.396 32.913 32.500 0.028 0.000 0.901 158 K HN -0.197 nan 8.250 nan 0.000 0.475 159 P HA 0.107 nan 4.420 nan 0.000 0.278 159 P C -1.303 176.062 177.300 0.107 0.000 1.238 159 P CA -0.284 62.877 63.100 0.101 0.000 0.794 159 P CB 0.676 32.396 31.700 0.033 0.000 0.955 160 D N 1.447 121.944 120.400 0.161 0.000 2.274 160 D HA 0.221 4.861 4.640 0.000 0.000 0.239 160 D C -0.270 176.108 176.300 0.129 0.000 1.104 160 D CA -0.046 54.027 54.000 0.121 0.000 0.840 160 D CB 1.104 41.966 40.800 0.105 0.000 1.100 160 D HN -0.006 nan 8.370 nan 0.000 0.477 161 V N 4.241 124.222 119.914 0.111 0.000 2.472 161 V HA 0.568 4.688 4.120 0.000 0.000 0.290 161 V C 0.424 176.577 176.094 0.099 0.000 1.037 161 V CA -0.542 61.839 62.300 0.135 0.000 0.908 161 V CB 1.424 33.326 31.823 0.131 0.000 0.985 161 V HN 0.514 nan 8.190 nan 0.000 0.454 162 M N 2.452 122.116 119.600 0.107 0.000 2.414 162 M HA 0.605 5.085 4.480 0.000 0.000 0.287 162 M C -1.183 175.199 176.300 0.138 0.000 1.181 162 M CA -0.572 54.793 55.300 0.107 0.000 0.933 162 M CB 2.142 34.789 32.600 0.079 0.000 1.732 162 M HN 0.672 nan 8.290 nan 0.000 0.486 163 E N 1.850 122.152 120.200 0.170 0.000 2.229 163 E HA 0.514 4.864 4.350 0.000 0.000 0.283 163 E C -1.176 175.577 176.600 0.255 0.000 1.030 163 E CA 0.024 56.529 56.400 0.174 0.000 0.836 163 E CB 1.170 30.988 29.700 0.197 0.000 1.068 163 E HN 0.729 nan 8.360 nan 0.000 0.401 164 T N 4.350 118.962 114.554 0.097 0.000 2.841 164 T HA 0.296 4.646 4.350 0.000 0.000 0.283 164 T C -0.304 174.120 174.700 -0.459 0.000 1.000 164 T CA -0.687 61.375 62.100 -0.064 0.000 0.977 164 T CB 1.281 70.209 68.868 0.100 0.000 0.979 164 T HN 0.469 nan 8.240 nan 0.000 0.446 165 R N 1.845 121.617 120.500 -1.214 0.000 2.539 165 R HA 0.494 4.834 4.340 0.000 0.000 0.275 165 R C -1.079 174.869 176.300 -0.587 0.000 1.077 165 R CA -0.296 55.194 56.100 -1.017 0.000 1.097 165 R CB 0.373 29.656 30.300 -1.696 0.000 1.018 165 R HN 0.409 nan 8.270 nan 0.000 0.483 166 V N 3.810 123.505 119.914 -0.365 0.000 2.313 166 V HA 0.431 4.551 4.120 0.000 0.000 0.278 166 V C 0.408 176.403 176.094 -0.165 0.000 1.017 166 V CA -0.587 61.584 62.300 -0.215 0.000 0.823 166 V CB 1.320 33.055 31.823 -0.146 0.000 1.010 166 V HN 0.941 nan 8.190 nan 0.000 0.443 167 G N 2.637 111.353 108.800 -0.139 0.000 2.379 167 G HA2 0.771 4.731 3.960 0.000 0.000 0.327 167 G HA3 0.771 4.731 3.960 0.000 0.000 0.327 167 G C -0.113 174.741 174.900 -0.076 0.000 1.145 167 G CA -0.058 44.982 45.100 -0.101 0.000 0.905 167 G HN 1.062 nan 8.290 nan 0.000 0.466 168 G N -0.182 108.577 108.800 -0.069 0.000 2.663 168 G HA2 0.625 4.585 3.960 0.000 0.000 0.299 168 G HA3 0.625 4.585 3.960 0.000 0.000 0.299 168 G C 0.719 175.580 174.900 -0.064 0.000 1.372 168 G CA 0.393 45.447 45.100 -0.075 0.000 0.781 168 G HN 0.979 nan 8.290 nan 0.000 0.491 169 G N 0.310 109.069 108.800 -0.069 0.000 2.950 169 G HA2 0.221 4.181 3.960 0.000 0.000 0.190 169 G HA3 0.221 4.181 3.960 0.000 0.000 0.190 169 G C 1.292 176.169 174.900 -0.037 0.000 1.458 169 G CA 1.986 47.055 45.100 -0.051 0.000 0.800 169 G HN 1.775 nan 8.290 nan 0.000 0.685 170 S N -0.596 115.087 115.700 -0.029 0.000 2.645 170 S HA 0.320 4.790 4.470 0.000 0.000 0.266 170 S C 1.555 176.134 174.600 -0.035 0.000 1.258 170 S CA 0.111 58.302 58.200 -0.014 0.000 0.990 170 S CB 1.610 64.815 63.200 0.010 0.000 0.967 170 S HN 1.057 nan 8.310 nan 0.000 0.556 171 V N -0.576 119.309 119.914 -0.048 0.000 2.427 171 V HA -0.071 4.049 4.120 0.000 0.000 0.248 171 V C 2.264 178.254 176.094 -0.172 0.000 1.051 171 V CA 1.807 64.019 62.300 -0.146 0.000 1.048 171 V CB -1.855 29.818 31.823 -0.250 0.000 0.666 171 V HN 0.816 nan 8.190 nan 0.000 0.456 172 S N 0.466 116.128 115.700 -0.064 0.000 2.356 172 S HA -0.200 4.270 4.470 0.000 0.000 0.223 172 S C 1.830 176.431 174.600 0.001 0.000 1.032 172 S CA 1.785 59.995 58.200 0.017 0.000 1.005 172 S CB -0.566 62.719 63.200 0.142 0.000 0.867 172 S HN 0.689 nan 8.310 nan 0.000 0.449 173 D N 1.311 121.710 120.400 -0.001 0.000 2.097 173 D HA -0.128 4.512 4.640 0.000 0.000 0.195 173 D C 2.231 178.534 176.300 0.005 0.000 0.989 173 D CA 1.171 55.169 54.000 -0.004 0.000 0.827 173 D CB -0.128 40.660 40.800 -0.020 0.000 0.966 173 D HN 0.500 nan 8.370 nan 0.000 0.456 174 R N 1.019 121.512 120.500 -0.012 0.000 2.189 174 R HA 0.028 4.368 4.340 0.000 0.000 0.218 174 R C 2.517 178.828 176.300 0.019 0.000 1.074 174 R CA 0.408 56.523 56.100 0.026 0.000 0.991 174 R CB -0.722 29.572 30.300 -0.011 0.000 0.883 174 R HN 0.172 nan 8.270 nan 0.000 0.457 175 L N 1.359 122.562 121.223 -0.033 0.000 1.994 175 L HA -0.187 4.153 4.340 0.000 0.000 0.208 175 L C 1.467 178.324 176.870 -0.021 0.000 1.071 175 L CA 1.885 56.695 54.840 -0.050 0.000 0.745 175 L CB -0.367 41.644 42.059 -0.080 0.000 0.892 175 L HN 0.210 nan 8.230 nan 0.000 0.431 176 D N -0.936 119.466 120.400 0.004 0.000 2.092 176 D HA -0.292 4.348 4.640 0.000 0.000 0.193 176 D C 1.981 178.299 176.300 0.031 0.000 0.994 176 D CA 1.861 55.870 54.000 0.016 0.000 0.828 176 D CB -0.409 40.408 40.800 0.027 0.000 0.963 176 D HN 0.528 nan 8.370 nan 0.000 0.450 177 H N 1.068 120.107 119.070 -0.051 0.000 2.390 177 H HA -0.118 4.438 4.556 0.000 0.000 0.298 177 H C 1.787 177.073 175.328 -0.070 0.000 1.106 177 H CA 2.104 58.116 56.048 -0.059 0.000 1.297 177 H CB -0.268 29.453 29.762 -0.068 0.000 1.375 177 H HN 0.099 nan 8.280 nan 0.000 0.509 178 A N 0.644 123.364 122.820 -0.167 0.000 1.835 178 A HA -0.098 4.222 4.320 0.000 0.000 0.215 178 A C 2.687 180.155 177.584 -0.194 0.000 1.199 178 A CA 1.524 53.418 52.037 -0.238 0.000 0.615 178 A CB -1.080 17.834 19.000 -0.143 0.000 0.838 178 A HN 0.456 nan 8.150 nan 0.000 0.444 179 L N -0.189 120.967 121.223 -0.112 0.000 2.021 179 L HA -0.293 4.047 4.340 0.000 0.000 0.215 179 L C 2.287 179.107 176.870 -0.084 0.000 1.074 179 L CA 1.800 56.593 54.840 -0.078 0.000 0.760 179 L CB -0.916 41.120 42.059 -0.039 0.000 0.889 179 L HN 0.418 nan 8.230 nan 0.000 0.433 180 D N 0.219 120.567 120.400 -0.087 0.000 2.104 180 D HA -0.187 4.453 4.640 0.000 0.000 0.194 180 D C 2.258 178.495 176.300 -0.104 0.000 0.994 180 D CA 1.496 55.453 54.000 -0.071 0.000 0.830 180 D CB -0.179 40.598 40.800 -0.037 0.000 0.959 180 D HN 0.364 nan 8.370 nan 0.000 0.452 181 I N 0.873 121.327 120.570 -0.194 0.000 2.099 181 I HA -0.270 3.900 4.170 0.000 0.000 0.239 181 I C 2.610 178.650 176.117 -0.128 0.000 1.066 181 I CA 0.847 62.032 61.300 -0.191 0.000 1.324 181 I CB -0.567 37.241 38.000 -0.319 0.000 1.037 181 I HN -0.109 nan 8.210 nan 0.000 0.401 182 V N 0.918 120.748 119.914 -0.140 0.000 2.219 182 V HA -0.298 3.822 4.120 0.000 0.000 0.248 182 V C 2.563 178.622 176.094 -0.059 0.000 1.053 182 V CA 2.051 64.289 62.300 -0.103 0.000 1.009 182 V CB -0.810 30.945 31.823 -0.113 0.000 0.636 182 V HN 0.423 nan 8.190 nan 0.000 0.445 183 E N 0.301 120.473 120.200 -0.048 0.000 2.136 183 E HA -0.278 4.072 4.350 0.000 0.000 0.208 183 E C 1.853 178.436 176.600 -0.027 0.000 1.035 183 E CA 1.912 58.295 56.400 -0.027 0.000 0.838 183 E CB -0.771 28.916 29.700 -0.022 0.000 0.748 183 E HN 0.692 nan 8.360 nan 0.000 0.459 184 D N -0.760 119.623 120.400 -0.028 0.000 2.157 184 D HA -0.147 4.493 4.640 0.000 0.000 0.197 184 D C 1.650 177.941 176.300 -0.015 0.000 0.995 184 D CA 2.110 56.100 54.000 -0.017 0.000 0.860 184 D CB -0.192 40.602 40.800 -0.011 0.000 1.016 184 D HN 0.437 nan 8.370 nan 0.000 0.452 185 G N -2.798 105.998 108.800 -0.007 0.000 3.988 185 G HA2 0.313 4.273 3.960 0.000 0.000 0.195 185 G HA3 0.313 4.273 3.960 0.000 0.000 0.195 185 G C 0.987 175.905 174.900 0.030 0.000 1.060 185 G CA 0.691 45.794 45.100 0.005 0.000 0.847 185 G HN 0.586 nan 8.290 nan 0.000 0.515 186 G N 0.463 109.272 108.800 0.015 0.000 2.212 186 G HA2 -0.324 3.636 3.960 0.000 0.000 0.266 186 G HA3 -0.324 3.636 3.960 0.000 0.000 0.266 186 G C 0.273 175.270 174.900 0.161 0.000 0.978 186 G CA 0.879 45.996 45.100 0.029 0.000 0.632 186 G HN 0.933 nan 8.290 nan 0.000 0.537 187 E N 1.931 122.208 120.200 0.129 0.000 2.498 187 E HA 0.298 4.648 4.350 0.000 0.000 0.252 187 E C 0.592 177.318 176.600 0.210 0.000 1.025 187 E CA 0.031 56.517 56.400 0.143 0.000 0.938 187 E CB 0.043 29.785 29.700 0.070 0.000 0.947 187 E HN 0.692 nan 8.360 nan 0.000 0.478 188 H N 1.511 120.619 119.070 0.063 0.000 3.016 188 H HA 0.766 5.322 4.556 0.000 0.000 0.362 188 H C -1.592 173.818 175.328 0.136 0.000 1.233 188 H CA -1.011 55.081 56.048 0.073 0.000 1.124 188 H CB 1.093 30.899 29.762 0.073 0.000 1.850 188 H HN 0.422 nan 8.280 nan 0.000 0.549 189 A N 1.396 124.178 122.820 -0.063 0.000 2.430 189 A HA 0.447 4.767 4.320 0.000 0.000 0.300 189 A C 1.146 178.322 177.584 -0.681 0.000 1.124 189 A CA -0.532 51.329 52.037 -0.293 0.000 0.766 189 A CB 1.791 20.699 19.000 -0.154 0.000 1.328 189 A HN 0.794 nan 8.150 nan 0.000 0.424 190 M N 0.963 119.934 119.600 -1.048 0.000 2.144 190 M HA -0.196 4.284 4.480 0.000 0.000 0.260 190 M C 1.345 177.428 176.300 -0.363 0.000 1.067 190 M CA 2.189 56.950 55.300 -0.897 0.000 1.095 190 M CB -0.444 31.798 32.600 -0.597 0.000 1.365 190 M HN 0.796 nan 8.290 nan 0.000 0.406 191 N N 0.645 119.177 118.700 -0.279 0.000 2.104 191 N HA -0.171 4.569 4.740 0.000 0.000 0.190 191 N C 1.124 176.549 175.510 -0.143 0.000 1.024 191 N CA 1.797 54.746 53.050 -0.169 0.000 0.853 191 N CB -0.754 37.651 38.487 -0.137 0.000 1.008 191 N HN 0.490 nan 8.380 nan 0.000 0.424 192 D N 0.246 120.558 120.400 -0.147 0.000 2.309 192 D HA -0.027 4.613 4.640 0.000 0.000 0.212 192 D C 1.754 177.979 176.300 -0.125 0.000 0.968 192 D CA 0.595 54.537 54.000 -0.096 0.000 0.882 192 D CB 0.223 41.005 40.800 -0.031 0.000 0.918 192 D HN 0.427 nan 8.370 nan 0.000 0.503 193 I N -1.830 118.628 120.570 -0.186 0.000 3.812 193 I HA 0.055 4.225 4.170 0.000 0.000 0.292 193 I C 0.080 175.849 176.117 -0.581 0.000 1.206 193 I CA 0.082 61.173 61.300 -0.348 0.000 1.370 193 I CB 0.538 38.350 38.000 -0.313 0.000 1.328 193 I HN -0.251 nan 8.210 nan 0.000 0.453 194 F N 0.934 120.788 119.950 -0.160 0.000 2.507 194 F HA 0.596 5.123 4.527 0.000 0.000 0.327 194 F C 0.217 175.929 175.800 -0.147 0.000 1.068 194 F CA -0.820 57.095 58.000 -0.141 0.000 0.965 194 F CB 1.261 40.155 39.000 -0.177 0.000 1.192 194 F HN -0.196 nan 8.300 nan 0.000 0.476 195 R N 1.527 122.058 120.500 0.052 0.000 2.561 195 R HA 0.791 5.131 4.340 0.000 0.000 0.297 195 R C -1.159 175.133 176.300 -0.013 0.000 0.969 195 R CA -0.675 55.418 56.100 -0.013 0.000 0.879 195 R CB 1.444 31.722 30.300 -0.036 0.000 1.178 195 R HN 0.818 nan 8.270 nan 0.000 0.445 196 A N 2.540 125.334 122.820 -0.045 0.000 2.584 196 A HA 0.377 4.697 4.320 0.000 0.000 0.239 196 A C 1.297 178.842 177.584 -0.065 0.000 1.043 196 A CA 1.194 53.195 52.037 -0.060 0.000 0.756 196 A CB -0.693 18.270 19.000 -0.061 0.000 0.963 196 A HN 1.546 nan 8.150 nan 0.000 0.511 197 G N 1.786 110.526 108.800 -0.101 0.000 2.278 197 G HA2 -0.163 3.797 3.960 0.000 0.000 0.210 197 G HA3 -0.163 3.797 3.960 0.000 0.000 0.210 197 G C 0.095 174.854 174.900 -0.234 0.000 1.000 197 G CA 0.232 45.246 45.100 -0.143 0.000 0.635 197 G HN 0.846 nan 8.290 nan 0.000 0.495 198 E N -0.321 119.793 120.200 -0.144 0.000 2.371 198 E HA 0.522 4.872 4.350 0.000 0.000 0.257 198 E C -0.719 175.754 176.600 -0.212 0.000 1.134 198 E CA -0.507 55.830 56.400 -0.105 0.000 0.919 198 E CB 0.688 30.425 29.700 0.062 0.000 1.025 198 E HN 0.359 nan 8.360 nan 0.000 0.438 199 Y N 0.129 120.493 120.300 0.106 0.000 2.320 199 Y HA 0.479 5.029 4.550 0.000 0.000 0.334 199 Y C 0.209 176.202 175.900 0.155 0.000 1.055 199 Y CA -0.581 57.581 58.100 0.104 0.000 1.143 199 Y CB 1.584 40.087 38.460 0.072 0.000 1.193 199 Y HN 0.461 nan 8.280 nan 0.000 0.477 200 A N 2.390 125.379 122.820 0.281 0.000 2.423 200 A HA 0.627 4.947 4.320 0.000 0.000 0.304 200 A C -1.473 176.231 177.584 0.201 0.000 1.104 200 A CA -0.953 51.246 52.037 0.271 0.000 0.757 200 A CB 1.075 20.191 19.000 0.192 0.000 1.313 200 A HN 0.627 nan 8.150 nan 0.000 0.423 201 D N 1.305 121.800 120.400 0.158 0.000 2.280 201 D HA 0.436 5.076 4.640 0.000 0.000 0.236 201 D C -0.687 175.692 176.300 0.132 0.000 1.082 201 D CA 0.098 54.163 54.000 0.108 0.000 0.834 201 D CB 1.688 42.513 40.800 0.042 0.000 1.100 201 D HN 0.139 nan 8.370 nan 0.000 0.486 202 V N 2.101 122.051 119.914 0.059 0.000 2.350 202 V HA 0.586 4.706 4.120 0.000 0.000 0.276 202 V C 0.527 176.594 176.094 -0.045 0.000 1.028 202 V CA -0.672 61.579 62.300 -0.081 0.000 0.860 202 V CB 1.045 32.742 31.823 -0.211 0.000 0.990 202 V HN 0.637 nan 8.190 nan 0.000 0.453 203 A N 3.875 126.649 122.820 -0.076 0.000 2.281 203 A HA 1.038 5.358 4.320 0.000 0.000 0.329 203 A C 0.336 177.751 177.584 -0.282 0.000 1.122 203 A CA 0.017 51.934 52.037 -0.200 0.000 0.850 203 A CB 1.619 20.338 19.000 -0.468 0.000 1.207 203 A HN 1.451 nan 8.150 nan 0.000 0.495 204 G N -1.444 107.209 108.800 -0.245 0.000 2.361 204 G HA2 0.494 4.454 3.960 0.000 0.000 0.299 204 G HA3 0.494 4.454 3.960 0.000 0.000 0.299 204 G C -1.613 173.162 174.900 -0.207 0.000 1.544 204 G CA -0.471 44.487 45.100 -0.238 0.000 0.860 204 G HN 1.068 nan 8.290 nan 0.000 0.610 205 V N 2.120 121.891 119.914 -0.237 0.000 2.408 205 V HA 0.462 4.582 4.120 0.000 0.000 0.267 205 V C 1.421 177.384 176.094 -0.219 0.000 1.047 205 V CA 0.204 62.327 62.300 -0.296 0.000 0.937 205 V CB 0.620 32.138 31.823 -0.509 0.000 0.999 205 V HN 1.170 nan 8.190 nan 0.000 0.472 206 T N 3.221 117.674 114.554 -0.168 0.000 2.663 206 T HA 0.143 4.493 4.350 0.000 0.000 0.325 206 T C 0.143 174.802 174.700 -0.068 0.000 1.059 206 T CA -0.528 61.507 62.100 -0.108 0.000 1.039 206 T CB 0.233 69.050 68.868 -0.086 0.000 0.996 206 T HN 0.586 nan 8.240 nan 0.000 0.539 207 K N 1.045 121.420 120.400 -0.041 0.000 2.416 207 K HA 0.367 4.687 4.320 0.000 0.000 0.283 207 K C 0.901 177.495 176.600 -0.009 0.000 1.037 207 K CA -0.247 56.037 56.287 -0.005 0.000 0.995 207 K CB 0.330 32.820 32.500 -0.016 0.000 0.938 207 K HN 0.783 nan 8.250 nan 0.000 0.475 208 G N 2.246 111.069 108.800 0.040 0.000 2.442 208 G HA2 0.042 4.002 3.960 0.000 0.000 0.249 208 G HA3 0.042 4.002 3.960 0.000 0.000 0.249 208 G C 0.006 174.878 174.900 -0.046 0.000 1.263 208 G CA -0.424 44.672 45.100 -0.006 0.000 0.846 208 G HN 0.654 nan 8.290 nan 0.000 0.555 209 K N 1.344 121.706 120.400 -0.063 0.000 2.533 209 K HA 0.338 4.658 4.320 0.000 0.000 0.202 209 K C 1.211 177.782 176.600 -0.047 0.000 1.096 209 K CA 0.095 56.352 56.287 -0.050 0.000 1.056 209 K CB 1.049 33.521 32.500 -0.046 0.000 0.890 209 K HN 0.984 nan 8.250 nan 0.000 0.552 210 G N 1.986 110.750 108.800 -0.059 0.000 2.539 210 G HA2 -0.341 3.619 3.960 0.000 0.000 0.256 210 G HA3 -0.341 3.619 3.960 0.000 0.000 0.256 210 G C -0.046 174.839 174.900 -0.024 0.000 1.233 210 G CA 0.029 45.100 45.100 -0.048 0.000 0.936 210 G HN 0.265 nan 8.290 nan 0.000 0.571 211 T N -1.055 113.493 114.554 -0.011 0.000 2.845 211 T HA 0.716 5.066 4.350 0.000 0.000 0.288 211 T C -0.255 174.450 174.700 0.009 0.000 0.980 211 T CA -0.214 61.891 62.100 0.009 0.000 1.071 211 T CB 2.050 70.927 68.868 0.015 0.000 0.941 211 T HN 0.771 nan 8.240 nan 0.000 0.487 212 Q N 0.959 120.771 119.800 0.019 0.000 2.495 212 Q HA 0.590 4.930 4.340 0.000 0.000 0.287 212 Q C 0.236 176.263 176.000 0.046 0.000 1.078 212 Q CA -0.818 54.996 55.803 0.019 0.000 0.793 212 Q CB 2.201 30.938 28.738 -0.001 0.000 1.459 212 Q HN 0.986 nan 8.270 nan 0.000 0.422 213 G N 0.536 109.366 108.800 0.050 0.000 2.616 213 G HA2 0.326 4.286 3.960 0.000 0.000 0.268 213 G HA3 0.326 4.286 3.960 0.000 0.000 0.268 213 G C -1.872 173.101 174.900 0.121 0.000 1.213 213 G CA -0.952 44.196 45.100 0.080 0.000 0.926 213 G HN 0.303 nan 8.290 nan 0.000 0.523 214 P HA -0.106 nan 4.420 nan 0.000 0.215 214 P C 2.175 179.603 177.300 0.214 0.000 1.157 214 P CA 0.607 63.870 63.100 0.271 0.000 0.868 214 P CB 0.095 31.907 31.700 0.186 0.000 0.788 215 V N 0.514 120.507 119.914 0.130 0.000 2.231 215 V HA -0.300 3.820 4.120 0.000 0.000 0.248 215 V C 2.504 178.641 176.094 0.071 0.000 1.054 215 V CA 2.163 64.520 62.300 0.095 0.000 1.015 215 V CB -0.988 30.877 31.823 0.070 0.000 0.638 215 V HN 0.154 nan 8.190 nan 0.000 0.444 216 K N -0.368 120.060 120.400 0.046 0.000 2.062 216 K HA -0.161 4.159 4.320 0.000 0.000 0.205 216 K C 2.432 179.012 176.600 -0.033 0.000 1.051 216 K CA 1.340 57.632 56.287 0.008 0.000 0.941 216 K CB -0.123 32.376 32.500 -0.001 0.000 0.719 216 K HN 0.252 nan 8.250 nan 0.000 0.440 217 R N -0.942 119.534 120.500 -0.041 0.000 2.090 217 R HA -0.113 4.227 4.340 0.000 0.000 0.228 217 R C 1.025 177.057 176.300 -0.447 0.000 1.110 217 R CA 1.762 57.726 56.100 -0.226 0.000 0.973 217 R CB 0.013 30.190 30.300 -0.205 0.000 0.869 217 R HN 0.303 nan 8.270 nan 0.000 0.440 218 W N -1.729 119.574 121.300 0.005 0.000 2.865 218 W HA 0.356 5.016 4.660 0.000 0.000 0.300 218 W C 0.790 177.309 176.519 0.000 0.000 1.096 218 W CA 0.344 57.690 57.345 0.001 0.000 1.524 218 W CB 0.813 30.277 29.460 0.007 0.000 0.991 218 W HN 0.258 nan 8.180 nan 0.000 0.571 219 G N 1.579 110.487 108.800 0.180 0.000 2.149 219 G HA2 -0.198 3.762 3.960 0.000 0.000 0.235 219 G HA3 -0.198 3.762 3.960 0.000 0.000 0.235 219 G C 0.049 175.017 174.900 0.114 0.000 1.018 219 G CA -0.063 45.106 45.100 0.115 0.000 0.728 219 G HN 0.403 nan 8.290 nan 0.000 0.508 220 V N -2.616 117.377 119.914 0.130 0.000 3.133 220 V HA 0.687 4.807 4.120 0.000 0.000 0.305 220 V C 0.781 176.916 176.094 0.068 0.000 1.084 220 V CA -0.649 61.704 62.300 0.089 0.000 1.089 220 V CB 1.037 32.912 31.823 0.086 0.000 1.073 220 V HN 0.460 nan 8.190 nan 0.000 0.477 221 Q N 1.107 120.936 119.800 0.049 0.000 2.471 221 Q HA 0.370 4.710 4.340 0.000 0.000 0.223 221 Q C -0.410 175.620 176.000 0.050 0.000 1.045 221 Q CA -0.432 55.398 55.803 0.045 0.000 0.956 221 Q CB 0.736 29.495 28.738 0.035 0.000 1.249 221 Q HN 0.714 nan 8.270 nan 0.000 0.549 222 K N 0.923 121.355 120.400 0.052 0.000 2.106 222 K HA 0.352 4.672 4.320 0.000 0.000 0.246 222 K C -0.263 176.378 176.600 0.068 0.000 0.987 222 K CA -0.965 55.360 56.287 0.062 0.000 0.904 222 K CB 0.785 33.321 32.500 0.059 0.000 1.071 222 K HN 0.303 nan 8.250 nan 0.000 0.453 223 R N 1.804 122.357 120.500 0.089 0.000 2.640 223 R HA 0.056 4.396 4.340 0.000 0.000 0.270 223 R C 0.158 176.531 176.300 0.122 0.000 1.024 223 R CA 0.334 56.500 56.100 0.109 0.000 1.085 223 R CB 0.135 30.532 30.300 0.163 0.000 0.963 223 R HN 0.387 nan 8.270 nan 0.000 0.426 224 K N 0.630 121.123 120.400 0.156 0.000 2.185 224 K HA 0.422 4.742 4.320 0.000 0.000 0.240 224 K C 0.878 177.563 176.600 0.142 0.000 0.983 224 K CA -0.084 56.284 56.287 0.135 0.000 0.873 224 K CB 1.257 33.826 32.500 0.116 0.000 1.118 224 K HN 0.709 nan 8.250 nan 0.000 0.441 225 G N 1.734 110.572 108.800 0.063 0.000 2.632 225 G HA2 -0.424 3.536 3.960 0.000 0.000 0.322 225 G HA3 -0.424 3.536 3.960 0.000 0.000 0.322 225 G C 1.000 175.873 174.900 -0.045 0.000 1.326 225 G CA 1.134 46.232 45.100 -0.004 0.000 0.986 225 G HN 0.691 nan 8.290 nan 0.000 0.541 226 K N -0.223 120.076 120.400 -0.169 0.000 2.211 226 K HA -0.166 4.154 4.320 0.000 0.000 0.204 226 K C 2.238 178.766 176.600 -0.121 0.000 1.047 226 K CA 1.858 58.041 56.287 -0.173 0.000 0.935 226 K CB -0.258 32.098 32.500 -0.239 0.000 0.728 226 K HN 0.663 nan 8.250 nan 0.000 0.452 227 H N -0.513 118.583 119.070 0.043 0.000 2.457 227 H HA -0.039 4.517 4.556 0.000 0.000 0.294 227 H C 1.834 177.224 175.328 0.105 0.000 1.064 227 H CA 1.234 57.318 56.048 0.060 0.000 1.330 227 H CB -0.079 29.702 29.762 0.031 0.000 1.395 227 H HN 0.329 nan 8.280 nan 0.000 0.541 228 A N 1.009 123.938 122.820 0.183 0.000 2.168 228 A HA -0.068 4.252 4.320 0.000 0.000 0.215 228 A C 2.160 179.813 177.584 0.115 0.000 1.152 228 A CA 0.659 52.781 52.037 0.142 0.000 0.716 228 A CB -0.163 18.896 19.000 0.097 0.000 0.794 228 A HN 0.262 nan 8.150 nan 0.000 0.465 229 R N -1.089 119.473 120.500 0.104 0.000 2.397 229 R HA 0.112 4.452 4.340 0.000 0.000 0.241 229 R C 1.018 177.385 176.300 0.111 0.000 0.914 229 R CA -0.050 56.098 56.100 0.080 0.000 1.071 229 R CB 0.273 30.600 30.300 0.045 0.000 1.116 229 R HN 0.379 nan 8.270 nan 0.000 0.524 230 Q N -0.740 119.180 119.800 0.200 0.000 2.354 230 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 230 Q C 1.234 177.430 176.000 0.327 0.000 0.933 230 Q CA 1.188 57.165 55.803 0.291 0.000 0.901 230 Q CB 1.107 30.064 28.738 0.365 0.000 1.007 230 Q HN 0.500 nan 8.270 nan 0.000 0.495 231 G N -1.721 107.197 108.800 0.198 0.000 2.902 231 G HA2 -0.092 3.868 3.960 0.000 0.000 0.215 231 G HA3 -0.092 3.868 3.960 0.000 0.000 0.215 231 G C -0.643 173.976 174.900 -0.468 0.000 0.976 231 G CA -0.716 44.193 45.100 -0.319 0.000 0.794 231 G HN 0.086 nan 8.290 nan 0.000 0.557 232 W N 0.576 121.893 121.300 0.027 0.000 2.600 232 W HA 0.677 5.337 4.660 0.000 0.000 0.325 232 W C 0.502 177.039 176.519 0.031 0.000 1.034 232 W CA -0.698 56.662 57.345 0.024 0.000 1.226 232 W CB 1.447 30.919 29.460 0.020 0.000 1.379 232 W HN 0.042 nan 8.180 nan 0.000 0.466 233 R N 0.770 121.370 120.500 0.166 0.000 2.302 233 R HA 0.150 4.490 4.340 0.000 0.000 0.187 233 R C 0.846 177.211 176.300 0.108 0.000 0.904 233 R CA 0.322 56.494 56.100 0.120 0.000 1.105 233 R CB 0.620 30.959 30.300 0.064 0.000 1.239 233 R HN 0.248 nan 8.270 nan 0.000 0.620 234 R N 1.166 121.723 120.500 0.095 0.000 2.834 234 R HA 0.319 4.659 4.340 0.000 0.000 0.362 234 R C -0.753 175.606 176.300 0.099 0.000 1.147 234 R CA -0.180 55.971 56.100 0.086 0.000 1.125 234 R CB 1.007 31.344 30.300 0.062 0.000 1.361 234 R HN -0.139 nan 8.270 nan 0.000 0.598 235 R N 1.224 121.804 120.500 0.133 0.000 2.599 235 R HA 0.439 4.779 4.340 0.000 0.000 0.295 235 R C 0.405 176.765 176.300 0.099 0.000 0.963 235 R CA -0.857 55.326 56.100 0.139 0.000 0.883 235 R CB 1.924 32.366 30.300 0.236 0.000 1.171 235 R HN 0.156 nan 8.270 nan 0.000 0.450 236 I N -1.003 119.602 120.570 0.058 0.000 3.060 236 I HA 0.195 4.365 4.170 0.000 0.000 0.285 236 I C 1.277 177.382 176.117 -0.019 0.000 1.190 236 I CA -0.046 61.262 61.300 0.013 0.000 1.363 236 I CB 0.582 38.577 38.000 -0.009 0.000 1.396 236 I HN 0.721 nan 8.210 nan 0.000 0.607 237 G N 2.965 111.729 108.800 -0.059 0.000 2.418 237 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 237 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 237 G C 0.509 175.349 174.900 -0.100 0.000 1.158 237 G CA 0.900 45.936 45.100 -0.108 0.000 0.771 237 G HN 0.998 nan 8.290 nan 0.000 0.545 238 N N -1.685 116.973 118.700 -0.070 0.000 2.859 238 N HA 0.153 4.893 4.740 0.000 0.000 0.250 238 N C -0.143 175.336 175.510 -0.052 0.000 1.341 238 N CA -0.707 52.305 53.050 -0.063 0.000 0.881 238 N CB 0.814 39.261 38.487 -0.066 0.000 1.516 238 N HN -0.051 nan 8.380 nan 0.000 0.503 239 L N 0.020 121.215 121.223 -0.047 0.000 2.612 239 L HA 0.386 4.726 4.340 0.000 0.000 0.230 239 L C 1.114 177.957 176.870 -0.045 0.000 1.140 239 L CA 0.541 55.353 54.840 -0.046 0.000 0.896 239 L CB -0.779 41.258 42.059 -0.037 0.000 1.065 239 L HN 0.947 nan 8.230 nan 0.000 0.447 240 G N -0.319 108.457 108.800 -0.039 0.000 2.369 240 G HA2 0.053 4.013 3.960 0.000 0.000 0.295 240 G HA3 0.053 4.013 3.960 0.000 0.000 0.295 240 G C -3.097 171.801 174.900 -0.003 0.000 1.298 240 G CA -0.910 44.176 45.100 -0.024 0.000 0.940 240 G HN -0.176 nan 8.290 nan 0.000 0.536 241 P HA 0.216 nan 4.420 nan 0.000 0.279 241 P C 0.447 177.832 177.300 0.142 0.000 1.276 241 P CA -0.539 62.606 63.100 0.075 0.000 0.801 241 P CB 1.069 32.810 31.700 0.068 0.000 1.127 242 W N 0.913 122.198 121.300 -0.025 0.000 2.332 242 W HA -0.051 4.609 4.660 0.000 0.000 0.321 242 W C -0.014 176.494 176.519 -0.019 0.000 1.219 242 W CA 1.432 58.765 57.345 -0.021 0.000 1.277 242 W CB -0.613 28.836 29.460 -0.019 0.000 1.161 242 W HN 0.287 nan 8.180 nan 0.000 0.476 243 N N 0.716 119.590 118.700 0.291 0.000 2.321 243 N HA 0.215 4.955 4.740 0.000 0.000 0.299 243 N C -2.462 173.096 175.510 0.079 0.000 1.048 243 N CA -1.161 51.981 53.050 0.152 0.000 0.836 243 N CB 1.871 40.398 38.487 0.066 0.000 1.269 243 N HN -0.172 nan 8.380 nan 0.000 0.486 244 P HA 0.055 nan 4.420 nan 0.000 0.268 244 P C -0.414 176.932 177.300 0.077 0.000 1.205 244 P CA -0.176 62.959 63.100 0.058 0.000 0.771 244 P CB 0.393 32.112 31.700 0.030 0.000 0.858 245 S N 4.053 119.808 115.700 0.092 0.000 3.919 245 S HA 0.357 4.827 4.470 0.000 0.000 0.245 245 S C 0.474 175.096 174.600 0.035 0.000 1.344 245 S CA -0.735 57.514 58.200 0.082 0.000 0.896 245 S CB -0.686 62.584 63.200 0.117 0.000 1.557 245 S HN 0.674 nan 8.310 nan 0.000 0.468 246 R N -1.288 119.224 120.500 0.020 0.000 2.753 246 R HA 0.409 4.749 4.340 0.000 0.000 0.272 246 R C -2.231 174.066 176.300 -0.004 0.000 1.034 246 R CA -1.040 55.063 56.100 0.005 0.000 0.869 246 R CB 0.435 30.739 30.300 0.008 0.000 1.264 246 R HN 0.098 nan 8.270 nan 0.000 0.481 247 V N 2.483 122.390 119.914 -0.012 0.000 2.364 247 V HA 0.356 4.476 4.120 0.000 0.000 0.272 247 V C 0.719 176.798 176.094 -0.024 0.000 1.036 247 V CA -0.551 61.736 62.300 -0.021 0.000 0.880 247 V CB 1.073 32.881 31.823 -0.025 0.000 0.991 247 V HN 0.556 nan 8.190 nan 0.000 0.460 248 R N 2.597 123.078 120.500 -0.032 0.000 2.643 248 R HA 0.078 4.418 4.340 0.000 0.000 0.270 248 R C 1.556 177.823 176.300 -0.055 0.000 1.061 248 R CA 0.488 56.565 56.100 -0.038 0.000 1.107 248 R CB 0.765 31.040 30.300 -0.042 0.000 0.999 248 R HN 0.918 nan 8.270 nan 0.000 0.460 249 S N 0.025 115.698 115.700 -0.045 0.000 2.507 249 S HA -0.120 4.350 4.470 0.000 0.000 0.235 249 S C 1.518 176.056 174.600 -0.102 0.000 0.988 249 S CA 1.268 59.438 58.200 -0.049 0.000 0.944 249 S CB -0.171 63.019 63.200 -0.017 0.000 0.762 249 S HN 0.816 nan 8.310 nan 0.000 0.526 250 T N -0.373 114.111 114.554 -0.117 0.000 3.129 250 T HA 0.249 4.599 4.350 0.000 0.000 0.251 250 T C 0.523 175.058 174.700 -0.276 0.000 1.117 250 T CA 0.167 62.161 62.100 -0.176 0.000 1.034 250 T CB -0.501 68.299 68.868 -0.114 0.000 0.968 250 T HN 0.384 nan 8.240 nan 0.000 0.526 251 V N 3.106 122.871 119.914 -0.248 0.000 2.546 251 V HA 0.493 4.613 4.120 0.000 0.000 0.284 251 V C -2.533 173.289 176.094 -0.453 0.000 1.050 251 V CA -2.652 59.479 62.300 -0.282 0.000 0.981 251 V CB 1.149 32.872 31.823 -0.166 0.000 0.990 251 V HN 0.140 nan 8.190 nan 0.000 0.474 252 P HA 0.249 nan 4.420 nan 0.000 0.270 252 P C -0.954 176.146 177.300 -0.333 0.000 1.242 252 P CA 0.202 62.730 63.100 -0.953 0.000 0.768 252 P CB 0.578 31.881 31.700 -0.662 0.000 0.820 253 Q N 0.704 120.428 119.800 -0.125 0.000 2.495 253 Q HA 0.244 4.584 4.340 0.000 0.000 0.287 253 Q C -0.165 175.997 176.000 0.270 0.000 1.078 253 Q CA -1.012 54.843 55.803 0.086 0.000 0.793 253 Q CB 2.012 30.776 28.738 0.042 0.000 1.459 253 Q HN 0.471 nan 8.270 nan 0.000 0.422 254 Q N 0.399 120.308 119.800 0.182 0.000 2.428 254 Q HA 0.341 4.681 4.340 0.000 0.000 0.276 254 Q C -0.518 175.576 176.000 0.158 0.000 1.059 254 Q CA 1.063 56.962 55.803 0.160 0.000 0.923 254 Q CB 0.489 29.287 28.738 0.099 0.000 1.283 254 Q HN 0.804 nan 8.270 nan 0.000 0.447 255 G N 1.813 110.687 108.800 0.124 0.000 2.327 255 G HA2 -0.007 3.954 3.960 0.000 0.000 0.291 255 G HA3 -0.007 3.954 3.960 0.000 0.000 0.291 255 G C -1.566 173.383 174.900 0.083 0.000 1.290 255 G CA -0.828 44.338 45.100 0.110 0.000 0.857 255 G HN 0.537 nan 8.290 nan 0.000 0.520 256 Q N 0.785 120.639 119.800 0.091 0.000 2.300 256 Q HA 0.434 4.774 4.340 0.000 0.000 0.280 256 Q C 0.218 176.288 176.000 0.117 0.000 1.033 256 Q CA 0.830 56.684 55.803 0.085 0.000 0.903 256 Q CB 0.699 29.507 28.738 0.116 0.000 1.195 256 Q HN 0.961 nan 8.270 nan 0.000 0.386 257 T N -0.114 114.465 114.554 0.042 0.000 2.881 257 T HA 0.737 5.087 4.350 0.000 0.000 0.290 257 T C 0.015 174.653 174.700 -0.103 0.000 1.000 257 T CA 0.108 62.241 62.100 0.054 0.000 0.978 257 T CB 1.694 70.551 68.868 -0.018 0.000 0.997 257 T HN 0.837 nan 8.240 nan 0.000 0.443 258 G N 1.783 110.419 108.800 -0.274 0.000 2.712 258 G HA2 0.222 4.182 3.960 0.000 0.000 0.683 258 G HA3 0.222 4.182 3.960 0.000 0.000 0.683 258 G C -0.381 174.129 174.900 -0.649 0.000 1.320 258 G CA -0.074 44.802 45.100 -0.374 0.000 0.847 258 G HN 2.147 nan 8.290 nan 0.000 0.553 259 Y N 0.040 120.059 120.300 -0.468 0.000 3.125 259 Y HA -0.213 4.337 4.550 0.000 0.000 0.200 259 Y C 0.463 176.136 175.900 -0.380 0.000 1.373 259 Y CA 1.866 59.765 58.100 -0.336 0.000 1.180 259 Y CB -1.670 36.648 38.460 -0.237 0.000 1.381 259 Y HN 0.925 nan 8.280 nan 0.000 0.501 260 H N -0.330 118.661 119.070 -0.132 0.000 2.747 260 H HA 0.455 5.011 4.556 0.000 0.000 0.371 260 H C -0.268 174.960 175.328 -0.166 0.000 1.161 260 H CA -0.789 55.186 56.048 -0.122 0.000 1.167 260 H CB 1.296 31.017 29.762 -0.068 0.000 1.732 260 H HN 0.399 nan 8.280 nan 0.000 0.544 261 Q N 2.247 122.042 119.800 -0.009 0.000 2.293 261 Q HA 0.322 4.662 4.340 0.000 0.000 0.251 261 Q C -0.749 175.248 176.000 -0.005 0.000 0.930 261 Q CA -0.630 55.129 55.803 -0.075 0.000 0.893 261 Q CB 0.628 29.304 28.738 -0.103 0.000 1.215 261 Q HN 0.506 nan 8.270 nan 0.000 0.425 262 R N 2.402 122.879 120.500 -0.038 0.000 2.548 262 R HA 0.312 4.652 4.340 0.000 0.000 0.280 262 R C -1.474 174.817 176.300 -0.015 0.000 1.061 262 R CA -0.596 55.516 56.100 0.020 0.000 0.915 262 R CB 2.240 32.544 30.300 0.007 0.000 1.210 262 R HN 0.643 nan 8.270 nan 0.000 0.442 263 T N 2.034 116.607 114.554 0.032 0.000 2.947 263 T HA 0.177 4.527 4.350 0.000 0.000 0.337 263 T C -0.072 174.666 174.700 0.063 0.000 1.139 263 T CA -0.405 61.725 62.100 0.050 0.000 0.992 263 T CB 0.661 69.581 68.868 0.087 0.000 1.043 263 T HN 0.353 nan 8.240 nan 0.000 0.498 264 E N 3.277 123.501 120.200 0.040 0.000 2.217 264 E HA 0.269 4.619 4.350 0.000 0.000 0.279 264 E C -0.448 176.184 176.600 0.053 0.000 1.068 264 E CA -0.607 55.818 56.400 0.041 0.000 0.882 264 E CB 0.294 30.002 29.700 0.013 0.000 1.039 264 E HN 0.288 nan 8.360 nan 0.000 0.418 265 L N 4.476 125.730 121.223 0.052 0.000 2.436 265 L HA 0.162 4.502 4.340 0.000 0.000 0.265 265 L C 0.107 177.012 176.870 0.058 0.000 1.168 265 L CA 0.094 54.964 54.840 0.050 0.000 0.815 265 L CB 0.368 42.444 42.059 0.027 0.000 1.109 265 L HN 0.644 nan 8.230 nan 0.000 0.462 266 N N 1.254 119.999 118.700 0.076 0.000 2.667 266 N HA -0.189 4.551 4.740 0.000 0.000 0.263 266 N C -0.807 174.841 175.510 0.231 0.000 1.038 266 N CA 0.652 53.770 53.050 0.114 0.000 0.749 266 N CB -0.797 37.652 38.487 -0.063 0.000 0.892 266 N HN 0.410 nan 8.380 nan 0.000 0.546 267 K N 1.147 121.692 120.400 0.243 0.000 2.211 267 K HA 0.251 4.571 4.320 0.000 0.000 0.275 267 K C 0.735 177.467 176.600 0.220 0.000 1.024 267 K CA -0.468 55.944 56.287 0.208 0.000 0.887 267 K CB 1.813 34.391 32.500 0.130 0.000 1.084 267 K HN 0.280 nan 8.250 nan 0.000 0.463 268 R N 3.585 124.174 120.500 0.149 0.000 2.340 268 R HA 0.197 4.537 4.340 0.000 0.000 0.300 268 R C -0.314 175.937 176.300 -0.082 0.000 1.069 268 R CA -0.375 55.644 56.100 -0.135 0.000 0.984 268 R CB 0.365 30.562 30.300 -0.171 0.000 1.003 268 R HN 0.489 nan 8.270 nan 0.000 0.459 269 L N 7.113 128.258 121.223 -0.129 0.000 2.334 269 L HA 0.117 4.457 4.340 0.000 0.000 0.286 269 L C 1.290 178.110 176.870 -0.083 0.000 1.108 269 L CA -0.578 54.212 54.840 -0.084 0.000 0.875 269 L CB 0.754 42.751 42.059 -0.104 0.000 1.246 269 L HN 0.725 nan 8.230 nan 0.000 0.439 270 I N 1.079 121.622 120.570 -0.044 0.000 2.286 270 I HA -0.113 4.057 4.170 0.000 0.000 0.248 270 I C 0.678 176.783 176.117 -0.019 0.000 1.115 270 I CA 1.340 62.624 61.300 -0.027 0.000 1.392 270 I CB -0.697 37.306 38.000 0.004 0.000 1.065 270 I HN 0.697 nan 8.210 nan 0.000 0.418 271 D N -1.296 119.095 120.400 -0.015 0.000 2.722 271 D HA 0.377 5.017 4.640 0.000 0.000 0.231 271 D C -1.237 175.023 176.300 -0.065 0.000 1.218 271 D CA -0.431 53.556 54.000 -0.021 0.000 0.753 271 D CB 1.361 42.184 40.800 0.038 0.000 1.471 271 D HN -0.068 nan 8.370 nan 0.000 0.455 272 I N 2.723 123.203 120.570 -0.151 0.000 2.439 272 I HA 0.716 4.886 4.170 0.000 0.000 0.283 272 I C 0.708 176.585 176.117 -0.400 0.000 1.023 272 I CA -0.442 60.693 61.300 -0.275 0.000 1.100 272 I CB 1.552 39.419 38.000 -0.222 0.000 1.238 272 I HN 0.426 nan 8.210 nan 0.000 0.445 273 G N 4.581 112.872 108.800 -0.849 0.000 3.243 273 G HA2 0.740 4.700 3.960 0.000 0.000 0.248 273 G HA3 0.740 4.700 3.960 0.000 0.000 0.248 273 G C -1.529 172.840 174.900 -0.885 0.000 1.267 273 G CA -0.304 44.300 45.100 -0.826 0.000 0.906 273 G HN 0.551 nan 8.290 nan 0.000 0.592 274 E N -1.895 118.045 120.200 -0.433 0.000 2.378 274 E HA 0.509 4.859 4.350 0.000 0.000 0.283 274 E C -0.250 176.470 176.600 0.200 0.000 0.979 274 E CA 0.109 56.477 56.400 -0.053 0.000 0.795 274 E CB 1.503 31.172 29.700 -0.051 0.000 1.221 274 E HN 1.851 nan 8.360 nan 0.000 0.428 275 G N 2.803 111.769 108.800 0.276 0.000 2.306 275 G HA2 -0.056 3.904 3.960 0.000 0.000 0.262 275 G HA3 -0.056 3.904 3.960 0.000 0.000 0.262 275 G C -0.615 174.401 174.900 0.193 0.000 1.263 275 G CA 0.088 45.310 45.100 0.204 0.000 1.088 275 G HN 0.691 nan 8.290 nan 0.000 0.489 276 D N -0.575 119.891 120.400 0.109 0.000 2.440 276 D HA 0.171 4.811 4.640 0.000 0.000 0.216 276 D C 1.253 177.545 176.300 -0.013 0.000 1.150 276 D CA 0.631 54.658 54.000 0.045 0.000 0.832 276 D CB 0.235 41.060 40.800 0.042 0.000 0.992 276 D HN 0.627 nan 8.370 nan 0.000 0.502 277 E N 1.160 121.362 120.200 0.004 0.000 2.171 277 E HA -0.120 4.230 4.350 0.000 0.000 0.197 277 E C -0.652 175.865 176.600 -0.138 0.000 0.997 277 E CA 1.443 57.827 56.400 -0.028 0.000 0.810 277 E CB -0.590 29.150 29.700 0.067 0.000 0.738 277 E HN 0.422 nan 8.360 nan 0.000 0.467 278 P HA 0.027 nan 4.420 nan 0.000 0.239 278 P C -0.009 177.241 177.300 -0.083 0.000 1.188 278 P CA 0.488 63.419 63.100 -0.281 0.000 0.794 278 P CB 0.304 31.632 31.700 -0.619 0.000 0.937 279 T N 1.161 115.687 114.554 -0.048 0.000 2.937 279 T HA 0.129 4.479 4.350 0.000 0.000 0.316 279 T C 0.526 175.046 174.700 -0.301 0.000 1.079 279 T CA 0.364 62.426 62.100 -0.062 0.000 1.131 279 T CB 0.704 69.565 68.868 -0.012 0.000 1.000 279 T HN -0.242 nan 8.240 nan 0.000 0.549 280 V N 2.615 122.126 119.914 -0.672 0.000 2.973 280 V HA 0.223 4.343 4.120 0.000 0.000 0.314 280 V C 0.197 176.104 176.094 -0.311 0.000 1.066 280 V CA -0.850 61.145 62.300 -0.507 0.000 1.021 280 V CB 1.709 33.115 31.823 -0.695 0.000 1.076 280 V HN 0.822 nan 8.190 nan 0.000 0.462 281 D N 1.946 122.230 120.400 -0.193 0.000 2.390 281 D HA 0.429 5.069 4.640 0.000 0.000 0.249 281 D C 1.018 177.251 176.300 -0.111 0.000 1.144 281 D CA 1.356 55.286 54.000 -0.117 0.000 0.880 281 D CB 1.230 41.987 40.800 -0.072 0.000 1.182 281 D HN 0.911 nan 8.370 nan 0.000 0.451 282 G N 1.282 110.035 108.800 -0.078 0.000 2.268 282 G HA2 -0.029 3.931 3.960 0.000 0.000 0.240 282 G HA3 -0.029 3.931 3.960 0.000 0.000 0.240 282 G C 0.653 175.520 174.900 -0.056 0.000 1.010 282 G CA 0.214 45.281 45.100 -0.055 0.000 0.618 282 G HN 1.381 nan 8.290 nan 0.000 0.516 283 G N -1.247 107.488 108.800 -0.108 0.000 2.663 283 G HA2 0.259 4.219 3.960 0.000 0.000 0.686 283 G HA3 0.259 4.219 3.960 0.000 0.000 0.686 283 G C -0.329 174.514 174.900 -0.095 0.000 1.246 283 G CA -0.163 44.893 45.100 -0.074 0.000 0.795 283 G HN 1.201 nan 8.290 nan 0.000 0.627 284 F N 0.536 120.542 119.950 0.093 0.000 2.541 284 F HA 0.337 4.864 4.527 0.000 0.000 0.378 284 F C 1.650 177.519 175.800 0.115 0.000 1.068 284 F CA -0.099 57.960 58.000 0.099 0.000 1.199 284 F CB 1.019 40.099 39.000 0.134 0.000 1.091 284 F HN 0.382 nan 8.300 nan 0.000 0.555 285 V N 5.908 125.959 119.914 0.228 0.000 2.625 285 V HA -0.182 3.938 4.120 0.000 0.000 0.305 285 V C 0.900 177.103 176.094 0.183 0.000 1.055 285 V CA 0.167 62.561 62.300 0.158 0.000 1.209 285 V CB -0.336 31.550 31.823 0.106 0.000 0.877 285 V HN 0.963 nan 8.190 nan 0.000 0.489 286 N N 2.273 121.056 118.700 0.137 0.000 2.741 286 N HA -0.258 4.482 4.740 0.000 0.000 0.251 286 N C -0.068 175.556 175.510 0.190 0.000 1.112 286 N CA 1.865 54.989 53.050 0.124 0.000 0.750 286 N CB -0.804 37.745 38.487 0.103 0.000 1.119 286 N HN 0.939 nan 8.380 nan 0.000 0.561 287 Y N -1.017 119.334 120.300 0.085 0.000 3.274 287 Y HA 0.516 5.066 4.550 0.000 0.000 0.174 287 Y C 1.289 177.242 175.900 0.089 0.000 0.880 287 Y CA 1.553 59.701 58.100 0.080 0.000 1.793 287 Y CB 0.423 38.939 38.460 0.092 0.000 1.409 287 Y HN 0.120 nan 8.280 nan 0.000 0.368 288 G N 0.528 109.477 108.800 0.249 0.000 2.350 288 G HA2 0.160 4.120 3.960 0.000 0.000 0.276 288 G HA3 0.160 4.120 3.960 0.000 0.000 0.276 288 G C -1.761 173.331 174.900 0.319 0.000 1.313 288 G CA -0.847 44.310 45.100 0.096 0.000 0.903 288 G HN 0.169 nan 8.290 nan 0.000 0.490 289 E N -0.684 119.623 120.200 0.178 0.000 2.216 289 E HA 0.540 4.890 4.350 0.000 0.000 0.279 289 E C -0.596 176.149 176.600 0.242 0.000 0.997 289 E CA -0.716 55.803 56.400 0.199 0.000 0.817 289 E CB 2.635 32.387 29.700 0.086 0.000 1.096 289 E HN 0.310 nan 8.360 nan 0.000 0.393 290 V N 2.411 122.492 119.914 0.279 0.000 2.427 290 V HA 0.246 4.366 4.120 0.000 0.000 0.286 290 V C -0.448 175.732 176.094 0.143 0.000 1.034 290 V CA -0.298 62.141 62.300 0.231 0.000 0.893 290 V CB 1.496 33.452 31.823 0.223 0.000 0.982 290 V HN 0.730 nan 8.190 nan 0.000 0.452 291 D N 2.799 123.284 120.400 0.141 0.000 3.036 291 D HA 0.522 5.162 4.640 0.000 0.000 0.244 291 D C -0.116 176.265 176.300 0.135 0.000 1.337 291 D CA 0.624 54.698 54.000 0.123 0.000 0.829 291 D CB 0.438 41.290 40.800 0.087 0.000 1.478 291 D HN 0.833 nan 8.370 nan 0.000 0.570 292 G N 0.799 109.711 108.800 0.186 0.000 2.428 292 G HA2 0.422 4.382 3.960 0.000 0.000 0.305 292 G HA3 0.422 4.382 3.960 0.000 0.000 0.305 292 G C -2.993 172.025 174.900 0.197 0.000 1.260 292 G CA -0.793 44.402 45.100 0.158 0.000 0.853 292 G HN 0.011 nan 8.290 nan 0.000 0.480 293 P HA 0.383 nan 4.420 nan 0.000 0.267 293 P C -1.244 176.136 177.300 0.134 0.000 1.209 293 P CA 0.423 63.553 63.100 0.049 0.000 0.763 293 P CB 0.077 31.805 31.700 0.047 0.000 0.816 294 Y N 0.006 120.319 120.300 0.022 0.000 2.644 294 Y HA 0.841 5.391 4.550 0.000 0.000 0.338 294 Y C -0.979 174.901 175.900 -0.034 0.000 1.119 294 Y CA -1.184 56.924 58.100 0.013 0.000 1.060 294 Y CB 0.819 39.291 38.460 0.020 0.000 1.294 294 Y HN 0.105 nan 8.280 nan 0.000 0.472 295 T N 3.036 117.716 114.554 0.210 0.000 2.886 295 T HA 0.507 4.857 4.350 0.000 0.000 0.292 295 T C -1.139 173.660 174.700 0.165 0.000 1.012 295 T CA -0.637 61.492 62.100 0.047 0.000 0.982 295 T CB 1.152 69.911 68.868 -0.181 0.000 1.018 295 T HN 0.650 nan 8.240 nan 0.000 0.451 296 L N 3.363 124.665 121.223 0.132 0.000 2.262 296 L HA 0.560 4.900 4.340 0.000 0.000 0.288 296 L C -0.484 176.421 176.870 0.058 0.000 1.035 296 L CA -0.887 54.017 54.840 0.107 0.000 0.820 296 L CB 1.215 43.345 42.059 0.118 0.000 1.204 296 L HN 0.339 nan 8.230 nan 0.000 0.424 297 V N 3.796 123.751 119.914 0.068 0.000 2.427 297 V HA 0.216 4.336 4.120 0.000 0.000 0.286 297 V C 0.391 176.515 176.094 0.049 0.000 1.034 297 V CA -0.875 61.469 62.300 0.073 0.000 0.893 297 V CB 1.736 33.631 31.823 0.120 0.000 0.982 297 V HN 0.630 nan 8.190 nan 0.000 0.452 298 K N 3.481 123.909 120.400 0.047 0.000 2.412 298 K HA 0.438 4.758 4.320 0.000 0.000 0.281 298 K C 0.880 177.509 176.600 0.048 0.000 1.027 298 K CA 1.098 57.413 56.287 0.047 0.000 0.989 298 K CB 0.063 32.595 32.500 0.053 0.000 0.935 298 K HN 1.108 nan 8.250 nan 0.000 0.475 299 G N 2.470 111.294 108.800 0.040 0.000 2.525 299 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 299 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 299 G C -0.495 174.415 174.900 0.017 0.000 1.238 299 G CA -0.044 45.074 45.100 0.031 0.000 0.926 299 G HN 0.939 nan 8.290 nan 0.000 0.574 300 S N -1.527 114.177 115.700 0.007 0.000 2.718 300 S HA 0.827 5.297 4.470 0.000 0.000 0.300 300 S C -0.539 174.048 174.600 -0.021 0.000 1.117 300 S CA -0.096 58.098 58.200 -0.011 0.000 1.002 300 S CB 2.347 65.538 63.200 -0.015 0.000 1.092 300 S HN 1.693 nan 8.310 nan 0.000 0.542 301 V N 2.467 122.354 119.914 -0.044 0.000 2.686 301 V HA 0.509 4.629 4.120 0.000 0.000 0.306 301 V C -2.271 173.774 176.094 -0.081 0.000 1.065 301 V CA -1.805 60.453 62.300 -0.071 0.000 0.894 301 V CB 1.857 33.623 31.823 -0.096 0.000 1.004 301 V HN 0.947 nan 8.190 nan 0.000 0.424 302 P HA 0.289 nan 4.420 nan 0.000 0.270 302 P C 0.244 177.484 177.300 -0.099 0.000 1.221 302 P CA 1.052 64.098 63.100 -0.090 0.000 0.788 302 P CB 0.521 32.164 31.700 -0.096 0.000 0.904 303 G N 0.506 109.255 108.800 -0.086 0.000 2.730 303 G HA2 -0.046 3.914 3.960 0.000 0.000 0.686 303 G HA3 -0.046 3.914 3.960 0.000 0.000 0.686 303 G C -3.180 171.692 174.900 -0.047 0.000 1.343 303 G CA -0.601 44.455 45.100 -0.073 0.000 0.826 303 G HN 0.660 nan 8.290 nan 0.000 0.582 304 P HA 0.410 nan 4.420 nan 0.000 0.285 304 P C -0.756 176.550 177.300 0.010 0.000 1.280 304 P CA -0.717 62.383 63.100 0.000 0.000 0.862 304 P CB 1.149 32.864 31.700 0.024 0.000 1.153 305 D N 1.500 121.910 120.400 0.017 0.000 2.525 305 D HA -0.042 4.598 4.640 0.000 0.000 0.235 305 D C 0.890 177.285 176.300 0.158 0.000 1.137 305 D CA 0.924 54.945 54.000 0.035 0.000 0.868 305 D CB 0.257 41.108 40.800 0.084 0.000 1.180 305 D HN 0.468 nan 8.370 nan 0.000 0.465 306 K N -0.412 120.127 120.400 0.231 0.000 3.612 306 K HA -0.186 4.134 4.320 0.000 0.000 0.260 306 K C 0.747 177.518 176.600 0.286 0.000 1.072 306 K CA 0.580 57.064 56.287 0.328 0.000 1.056 306 K CB -0.721 31.916 32.500 0.228 0.000 1.294 306 K HN 0.401 nan 8.250 nan 0.000 0.532 307 R N 1.815 122.413 120.500 0.163 0.000 2.641 307 R HA 0.248 4.588 4.340 0.000 0.000 0.269 307 R C -0.257 176.067 176.300 0.040 0.000 1.074 307 R CA -0.352 55.814 56.100 0.110 0.000 1.133 307 R CB 0.401 30.713 30.300 0.019 0.000 1.029 307 R HN 0.127 nan 8.270 nan 0.000 0.488 308 L N 5.090 126.270 121.223 -0.071 0.000 2.367 308 L HA 0.237 4.577 4.340 0.000 0.000 0.275 308 L C -0.922 175.754 176.870 -0.322 0.000 1.129 308 L CA 0.003 54.604 54.840 -0.399 0.000 0.839 308 L CB 1.270 43.096 42.059 -0.389 0.000 1.133 308 L HN 0.392 nan 8.230 nan 0.000 0.453 309 V N 3.178 122.866 119.914 -0.377 0.000 2.735 309 V HA 0.699 4.819 4.120 0.000 0.000 0.310 309 V C -0.242 175.590 176.094 -0.436 0.000 1.061 309 V CA -0.952 61.119 62.300 -0.382 0.000 0.913 309 V CB 1.682 33.267 31.823 -0.395 0.000 1.005 309 V HN 0.779 nan 8.190 nan 0.000 0.428 310 R N 2.673 122.922 120.500 -0.418 0.000 2.460 310 R HA 0.661 5.002 4.340 0.000 0.000 0.303 310 R C -1.562 174.678 176.300 -0.102 0.000 0.968 310 R CA -0.379 55.590 56.100 -0.219 0.000 0.889 310 R CB 2.093 32.251 30.300 -0.237 0.000 1.123 310 R HN 0.737 nan 8.270 nan 0.000 0.455 311 F N 1.715 121.838 119.950 0.288 0.000 2.458 311 F HA 0.536 5.063 4.527 0.000 0.000 0.330 311 F C 0.780 176.801 175.800 0.367 0.000 1.082 311 F CA -0.616 57.498 58.000 0.190 0.000 0.995 311 F CB 1.278 40.135 39.000 -0.238 0.000 1.170 311 F HN 0.173 nan 8.300 nan 0.000 0.478 312 R N 2.711 123.453 120.500 0.405 0.000 2.566 312 R HA 0.426 4.766 4.340 0.000 0.000 0.271 312 R C -3.480 173.046 176.300 0.376 0.000 1.071 312 R CA -2.000 54.252 56.100 0.253 0.000 0.915 312 R CB 2.446 32.385 30.300 -0.602 0.000 1.228 312 R HN 0.257 nan 8.270 nan 0.000 0.449 313 P HA 0.026 nan 4.420 nan 0.000 0.263 313 P C -0.588 176.811 177.300 0.166 0.000 1.195 313 P CA 0.258 63.531 63.100 0.289 0.000 0.762 313 P CB 0.740 32.479 31.700 0.065 0.000 0.799 314 A N 3.726 126.659 122.820 0.188 0.000 2.598 314 A HA 0.006 4.326 4.320 0.000 0.000 0.239 314 A C 1.411 179.030 177.584 0.059 0.000 1.032 314 A CA 0.473 52.581 52.037 0.118 0.000 0.760 314 A CB -0.451 18.642 19.000 0.155 0.000 0.946 314 A HN 0.564 nan 8.150 nan 0.000 0.512 315 V N 0.455 120.379 119.914 0.017 0.000 3.590 315 V HA 0.262 4.382 4.120 0.000 0.000 0.265 315 V C 0.765 176.859 176.094 -0.001 0.000 1.239 315 V CA 1.019 63.321 62.300 0.003 0.000 1.117 315 V CB -1.000 30.808 31.823 -0.025 0.000 0.818 315 V HN 0.964 nan 8.190 nan 0.000 0.451 316 R N -0.333 120.165 120.500 -0.004 0.000 2.837 316 R HA 0.527 4.867 4.340 0.000 0.000 0.245 316 R C -3.368 172.911 176.300 -0.036 0.000 1.712 316 R CA -1.183 54.907 56.100 -0.018 0.000 1.539 316 R CB 0.031 30.318 30.300 -0.022 0.000 1.490 316 R HN 0.236 nan 8.270 nan 0.000 0.667 317 P HA 0.274 nan 4.420 nan 0.000 0.277 317 P C -0.278 176.946 177.300 -0.126 0.000 1.240 317 P CA -0.644 62.391 63.100 -0.107 0.000 0.798 317 P CB 0.858 32.532 31.700 -0.045 0.000 0.979 318 N N -0.169 118.405 118.700 -0.211 0.000 2.407 318 N HA 0.065 4.805 4.740 0.000 0.000 0.182 318 N C -0.229 175.198 175.510 -0.139 0.000 1.079 318 N CA 0.672 53.633 53.050 -0.149 0.000 0.882 318 N CB 0.308 38.709 38.487 -0.143 0.000 1.106 318 N HN 0.461 nan 8.380 nan 0.000 0.461 319 D N 0.657 120.922 120.400 -0.225 0.000 2.340 319 D HA 0.198 4.838 4.640 0.000 0.000 0.243 319 D C -0.154 176.157 176.300 0.018 0.000 0.988 319 D CA -0.338 53.604 54.000 -0.097 0.000 0.959 319 D CB 1.609 42.361 40.800 -0.080 0.000 1.226 319 D HN -0.148 nan 8.370 nan 0.000 0.509 320 Q N 0.394 120.244 119.800 0.083 0.000 2.259 320 Q HA 0.356 4.696 4.340 0.000 0.000 0.246 320 Q C -2.499 173.612 176.000 0.184 0.000 0.920 320 Q CA -1.326 54.541 55.803 0.107 0.000 0.895 320 Q CB 0.981 29.758 28.738 0.064 0.000 1.220 320 Q HN 0.010 nan 8.270 nan 0.000 0.439 321 P HA 0.128 nan 4.420 nan 0.000 0.268 321 P C -1.313 176.025 177.300 0.063 0.000 1.205 321 P CA 0.139 63.310 63.100 0.118 0.000 0.771 321 P CB 0.605 32.347 31.700 0.071 0.000 0.858 322 R N 2.555 123.070 120.500 0.025 0.000 2.494 322 R HA 0.311 4.651 4.340 0.000 0.000 0.284 322 R C -0.261 176.027 176.300 -0.019 0.000 1.525 322 R CA -0.414 55.694 56.100 0.013 0.000 1.460 322 R CB 0.146 30.464 30.300 0.030 0.000 1.134 322 R HN 0.431 nan 8.270 nan 0.000 0.592 323 L N 1.742 122.954 121.223 -0.018 0.000 2.536 323 L HA -0.041 4.299 4.340 0.000 0.000 0.294 323 L C 0.022 176.876 176.870 -0.027 0.000 1.257 323 L CA 0.248 55.071 54.840 -0.028 0.000 0.850 323 L CB 0.063 42.109 42.059 -0.022 0.000 1.105 323 L HN 0.639 nan 8.230 nan 0.000 0.517 324 D N 0.459 120.839 120.400 -0.033 0.000 3.061 324 D HA -0.140 4.500 4.640 0.000 0.000 0.203 324 D C -2.340 173.949 176.300 -0.018 0.000 1.245 324 D CA 0.118 54.102 54.000 -0.028 0.000 0.812 324 D CB -0.960 39.826 40.800 -0.024 0.000 0.857 324 D HN 0.330 nan 8.370 nan 0.000 0.387 325 P HA 0.063 nan 4.420 nan 0.000 0.271 325 P C -0.125 177.177 177.300 0.002 0.000 1.218 325 P CA -0.291 62.805 63.100 -0.007 0.000 0.780 325 P CB 0.677 32.370 31.700 -0.011 0.000 0.901 326 E N 1.838 122.044 120.200 0.010 0.000 2.180 326 E HA 0.185 4.535 4.350 0.000 0.000 0.283 326 E C -0.999 175.616 176.600 0.025 0.000 1.061 326 E CA -0.419 55.990 56.400 0.017 0.000 0.861 326 E CB 0.393 30.105 29.700 0.019 0.000 1.056 326 E HN 0.107 nan 8.360 nan 0.000 0.407 327 V N 6.826 126.757 119.914 0.028 0.000 2.348 327 V HA 0.200 4.320 4.120 0.000 0.000 0.270 327 V C 1.163 177.288 176.094 0.052 0.000 1.037 327 V CA -0.258 62.064 62.300 0.036 0.000 0.872 327 V CB 1.091 32.931 31.823 0.028 0.000 1.002 327 V HN 0.755 nan 8.190 nan 0.000 0.464 328 R N 2.845 123.389 120.500 0.072 0.000 2.210 328 R HA 0.163 4.503 4.340 0.000 0.000 0.203 328 R C -0.387 176.021 176.300 0.181 0.000 1.010 328 R CA 0.555 56.714 56.100 0.097 0.000 1.008 328 R CB 0.456 30.805 30.300 0.083 0.000 0.923 328 R HN 0.643 nan 8.270 nan 0.000 0.469 329 Y N -0.737 119.559 120.300 -0.007 0.000 2.474 329 Y HA 0.283 4.833 4.550 0.000 0.000 0.326 329 Y C -1.810 174.060 175.900 -0.050 0.000 1.160 329 Y CA -1.418 56.665 58.100 -0.028 0.000 1.056 329 Y CB 1.472 39.913 38.460 -0.033 0.000 1.330 329 Y HN -0.371 nan 8.280 nan 0.000 0.447 330 V N 4.846 124.311 119.914 -0.747 0.000 2.444 330 V HA 0.396 4.516 4.120 0.000 0.000 0.294 330 V C -0.112 175.324 176.094 -1.097 0.000 1.022 330 V CA -0.845 61.042 62.300 -0.689 0.000 0.850 330 V CB 1.585 33.226 31.823 -0.303 0.000 0.992 330 V HN 0.815 nan 8.190 nan 0.000 0.426 331 S N 3.981 119.055 115.700 -1.045 0.000 2.531 331 S HA 0.214 4.684 4.470 0.000 0.000 0.279 331 S C 0.794 175.174 174.600 -0.367 0.000 1.305 331 S CA -0.295 57.446 58.200 -0.766 0.000 1.058 331 S CB 0.135 62.856 63.200 -0.799 0.000 0.899 331 S HN 0.764 nan 8.310 nan 0.000 0.493 332 N N 3.086 121.663 118.700 -0.205 0.000 2.235 332 N HA 0.069 4.809 4.740 0.000 0.000 0.231 332 N C -0.263 175.183 175.510 -0.107 0.000 1.177 332 N CA -0.157 52.801 53.050 -0.153 0.000 0.874 332 N CB 0.513 38.937 38.487 -0.105 0.000 1.097 332 N HN 0.754 nan 8.380 nan 0.000 0.518 333 E N 1.518 121.680 120.200 -0.065 0.000 2.415 333 E HA 0.010 4.360 4.350 0.000 0.000 0.263 333 E C -0.048 176.519 176.600 -0.055 0.000 0.995 333 E CA 0.041 56.429 56.400 -0.020 0.000 0.915 333 E CB 0.708 30.435 29.700 0.046 0.000 0.951 333 E HN -0.013 nan 8.360 nan 0.000 0.449 334 S N 3.449 119.117 115.700 -0.053 0.000 2.561 334 S HA -0.068 4.402 4.470 0.000 0.000 0.294 334 S C 0.641 175.214 174.600 -0.046 0.000 1.294 334 S CA -0.196 57.962 58.200 -0.070 0.000 1.055 334 S CB 0.262 63.436 63.200 -0.043 0.000 0.819 334 S HN 0.565 nan 8.310 nan 0.000 0.503 335 N N 2.813 121.476 118.700 -0.061 0.000 2.322 335 N HA 0.116 4.856 4.740 0.000 0.000 0.194 335 N C -0.523 174.988 175.510 0.002 0.000 1.126 335 N CA 0.288 53.328 53.050 -0.016 0.000 0.845 335 N CB 0.289 38.773 38.487 -0.005 0.000 0.976 335 N HN 0.634 nan 8.380 nan 0.000 0.475 336 Q N 0.020 119.815 119.800 -0.007 0.000 2.368 336 Q HA 0.595 4.935 4.340 0.000 0.000 0.263 336 Q C 0.189 176.190 176.000 0.001 0.000 1.009 336 Q CA -0.650 55.154 55.803 0.001 0.000 0.818 336 Q CB 1.797 30.533 28.738 -0.002 0.000 1.239 336 Q HN 0.213 nan 8.270 nan 0.000 0.464 337 G N 0.000 108.804 108.800 0.006 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.104 45.100 0.006 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925