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 1n8r_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 0.750 120.549 119.800 -0.002 0.000 2.389 2 Q HA -0.066 4.274 4.340 0.000 0.000 0.320 2 Q C -2.333 173.666 176.000 -0.002 0.000 1.284 2 Q CA 0.470 56.272 55.803 -0.003 0.000 0.829 2 Q CB -1.178 27.556 28.738 -0.005 0.000 0.948 2 Q HN 0.314 nan 8.270 nan 0.000 0.310 3 P HA 0.196 nan 4.420 nan 0.000 0.272 3 P C -0.093 177.208 177.300 0.000 0.000 1.223 3 P CA -0.181 62.920 63.100 0.001 0.000 0.784 3 P CB 0.730 32.432 31.700 0.003 0.000 0.923 4 S N 1.649 117.349 115.700 0.001 0.000 2.606 4 S HA 0.364 4.834 4.470 0.000 0.000 0.257 4 S C 0.202 174.804 174.600 0.003 0.000 1.327 4 S CA -0.137 58.063 58.200 0.001 0.000 0.984 4 S CB 0.109 63.309 63.200 0.001 0.000 0.941 4 S HN 0.579 nan 8.310 nan 0.000 0.576 5 R N 0.776 121.278 120.500 0.003 0.000 4.287 5 R HA 0.168 4.508 4.340 0.000 0.000 0.240 5 R C -3.350 172.954 176.300 0.007 0.000 1.008 5 R CA -0.950 55.154 56.100 0.007 0.000 1.248 5 R CB -0.094 30.210 30.300 0.006 0.000 1.227 5 R HN 0.486 nan 8.270 nan 0.000 0.590 6 P HA 0.095 nan 4.420 nan 0.000 0.269 6 P C -0.754 176.556 177.300 0.016 0.000 1.217 6 P CA -0.277 62.832 63.100 0.016 0.000 0.783 6 P CB 0.408 32.121 31.700 0.023 0.000 0.898 7 R N 0.821 121.330 120.500 0.015 0.000 2.707 7 R HA 0.306 4.646 4.340 0.000 0.000 0.270 7 R C -0.258 176.063 176.300 0.035 0.000 1.083 7 R CA -0.212 55.893 56.100 0.009 0.000 1.182 7 R CB -0.024 30.270 30.300 -0.010 0.000 1.084 7 R HN 0.104 nan 8.270 nan 0.000 0.528 8 K N 1.480 121.901 120.400 0.036 0.000 2.292 8 K HA 0.348 4.668 4.320 0.000 0.000 0.290 8 K C 0.203 176.924 176.600 0.202 0.000 1.083 8 K CA 0.686 57.032 56.287 0.098 0.000 0.918 8 K CB 0.411 32.970 32.500 0.097 0.000 1.089 8 K HN 0.932 nan 8.250 nan 0.000 0.473 9 G N 1.461 110.395 108.800 0.224 0.000 2.733 9 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 9 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 9 G C -0.369 174.713 174.900 0.303 0.000 1.373 9 G CA -0.365 44.938 45.100 0.338 0.000 0.838 9 G HN 0.550 nan 8.290 nan 0.000 0.588 10 S N -0.652 115.227 115.700 0.298 0.000 2.601 10 S HA 0.564 5.034 4.470 0.000 0.000 0.271 10 S C 1.011 175.845 174.600 0.389 0.000 1.305 10 S CA -0.520 57.866 58.200 0.310 0.000 1.022 10 S CB 1.124 64.572 63.200 0.412 0.000 0.940 10 S HN 1.101 nan 8.310 nan 0.000 0.525 11 L N 4.328 125.699 121.223 0.248 0.000 2.667 11 L HA 0.413 4.753 4.340 0.000 0.000 0.232 11 L C 1.837 178.790 176.870 0.139 0.000 1.138 11 L CA 0.599 55.549 54.840 0.184 0.000 0.921 11 L CB -0.171 41.930 42.059 0.070 0.000 1.180 11 L HN 0.933 nan 8.230 nan 0.000 0.487 12 G N -2.147 106.740 108.800 0.144 0.000 3.088 12 G HA2 -0.018 3.942 3.960 0.000 0.000 0.217 12 G HA3 -0.018 3.942 3.960 0.000 0.000 0.217 12 G C 0.429 175.138 174.900 -0.318 0.000 1.159 12 G CA 0.036 45.066 45.100 -0.117 0.000 0.760 12 G HN 0.247 nan 8.290 nan 0.000 0.550 13 F N 1.089 121.045 119.950 0.010 0.000 2.881 13 F HA 0.476 5.003 4.527 0.000 0.000 0.343 13 F C 1.075 176.845 175.800 -0.051 0.000 1.233 13 F CA -1.211 56.763 58.000 -0.043 0.000 1.262 13 F CB 0.953 39.895 39.000 -0.097 0.000 0.980 13 F HN 0.068 nan 8.300 nan 0.000 0.506 14 G N 0.464 109.340 108.800 0.126 0.000 2.537 14 G HA2 0.662 4.622 3.960 0.000 0.000 0.323 14 G HA3 0.662 4.622 3.960 0.000 0.000 0.323 14 G C -2.358 172.580 174.900 0.063 0.000 1.207 14 G CA -1.338 43.827 45.100 0.108 0.000 0.976 14 G HN -0.043 nan 8.290 nan 0.000 0.487 15 P HA 0.343 nan 4.420 nan 0.000 0.275 15 P C -0.550 176.794 177.300 0.073 0.000 1.228 15 P CA -0.585 62.572 63.100 0.095 0.000 0.786 15 P CB 1.310 33.062 31.700 0.087 0.000 0.927 16 R N 1.515 122.057 120.500 0.071 0.000 4.154 16 R HA 0.088 4.428 4.340 0.000 0.000 0.186 16 R C 0.818 177.197 176.300 0.132 0.000 1.750 16 R CA 0.083 56.137 56.100 -0.076 0.000 1.431 16 R CB -0.657 29.556 30.300 -0.144 0.000 1.383 16 R HN 0.476 nan 8.270 nan 0.000 0.788 17 K N -0.530 119.983 120.400 0.188 0.000 2.211 17 K HA 0.461 4.781 4.320 0.000 0.000 0.237 17 K C -0.439 176.318 176.600 0.263 0.000 1.002 17 K CA -0.978 55.434 56.287 0.207 0.000 0.885 17 K CB 1.474 34.054 32.500 0.132 0.000 1.136 17 K HN -0.009 nan 8.250 nan 0.000 0.448 18 R N 0.670 121.277 120.500 0.177 0.000 2.679 18 R HA 0.019 4.359 4.340 0.000 0.000 0.268 18 R C 0.188 176.592 176.300 0.173 0.000 1.044 18 R CA -0.036 56.183 56.100 0.199 0.000 1.105 18 R CB 0.732 31.147 30.300 0.192 0.000 0.989 18 R HN 0.650 nan 8.270 nan 0.000 0.447 19 S N 0.315 116.079 115.700 0.106 0.000 2.576 19 S HA 0.001 4.471 4.470 0.000 0.000 0.276 19 S C 1.057 175.679 174.600 0.036 0.000 1.339 19 S CA -0.456 57.727 58.200 -0.027 0.000 1.039 19 S CB 1.127 64.151 63.200 -0.293 0.000 0.902 19 S HN 0.588 nan 8.310 nan 0.000 0.516 20 T N 3.192 117.756 114.554 0.016 0.000 2.851 20 T HA 0.081 4.431 4.350 0.000 0.000 0.262 20 T C 0.316 175.029 174.700 0.022 0.000 1.043 20 T CA 0.852 62.973 62.100 0.034 0.000 1.140 20 T CB -0.008 68.875 68.868 0.025 0.000 0.872 20 T HN 0.519 nan 8.240 nan 0.000 0.446 21 S N 0.677 116.362 115.700 -0.025 0.000 2.478 21 S HA 0.288 4.758 4.470 0.000 0.000 0.312 21 S C 0.698 175.239 174.600 -0.098 0.000 1.094 21 S CA -0.696 57.484 58.200 -0.032 0.000 1.081 21 S CB 2.397 65.577 63.200 -0.032 0.000 1.007 21 S HN 0.398 nan 8.310 nan 0.000 0.475 22 E N 2.285 122.450 120.200 -0.059 0.000 2.274 22 E HA -0.054 4.296 4.350 0.000 0.000 0.194 22 E C -0.129 176.395 176.600 -0.126 0.000 0.996 22 E CA 0.712 57.041 56.400 -0.118 0.000 0.840 22 E CB 0.280 30.003 29.700 0.038 0.000 0.772 22 E HN 0.500 nan 8.360 nan 0.000 0.491 23 T N 3.173 117.675 114.554 -0.086 0.000 2.771 23 T HA 0.267 4.617 4.350 0.000 0.000 0.291 23 T C -2.512 172.102 174.700 -0.142 0.000 0.954 23 T CA -1.517 60.523 62.100 -0.100 0.000 1.045 23 T CB 1.545 70.385 68.868 -0.046 0.000 0.917 23 T HN 0.034 nan 8.240 nan 0.000 0.484 24 P HA 0.221 nan 4.420 nan 0.000 0.269 24 P C -0.507 176.614 177.300 -0.299 0.000 1.209 24 P CA -0.456 62.464 63.100 -0.301 0.000 0.776 24 P CB 0.526 31.966 31.700 -0.434 0.000 0.876 25 R N 2.964 123.289 120.500 -0.292 0.000 2.412 25 R HA 0.348 4.688 4.340 0.000 0.000 0.304 25 R C -0.431 175.720 176.300 -0.249 0.000 1.066 25 R CA -0.632 55.355 56.100 -0.190 0.000 0.923 25 R CB -0.099 30.164 30.300 -0.062 0.000 1.156 25 R HN 0.446 nan 8.270 nan 0.000 0.513 26 F N 1.926 121.745 119.950 -0.219 0.000 2.602 26 F HA -0.078 4.449 4.527 0.000 0.000 0.367 26 F C 1.832 177.384 175.800 -0.412 0.000 1.126 26 F CA 0.563 58.297 58.000 -0.443 0.000 1.321 26 F CB 0.591 39.027 39.000 -0.940 0.000 1.094 26 F HN 0.550 nan 8.300 nan 0.000 0.594 27 N N -0.741 117.864 118.700 -0.159 0.000 2.200 27 N HA 0.228 4.968 4.740 0.000 0.000 0.224 27 N C -0.889 174.506 175.510 -0.191 0.000 1.179 27 N CA -0.232 52.739 53.050 -0.132 0.000 0.877 27 N CB 0.639 39.083 38.487 -0.073 0.000 1.072 27 N HN 0.322 nan 8.380 nan 0.000 0.519 28 S N -0.433 115.029 115.700 -0.397 0.000 2.537 28 S HA 0.467 4.937 4.470 0.000 0.000 0.270 28 S C -1.923 172.295 174.600 -0.637 0.000 1.142 28 S CA -0.752 57.242 58.200 -0.343 0.000 0.870 28 S CB 0.948 64.046 63.200 -0.170 0.000 1.112 28 S HN 0.344 nan 8.310 nan 0.000 0.466 29 W N 1.126 122.396 121.300 -0.050 0.000 2.962 29 W HA 0.554 5.214 4.660 0.000 0.000 0.341 29 W C -2.620 173.855 176.519 -0.074 0.000 1.155 29 W CA -1.850 55.442 57.345 -0.089 0.000 1.165 29 W CB 0.215 29.631 29.460 -0.073 0.000 1.435 29 W HN 0.416 nan 8.180 nan 0.000 0.546 30 P HA 0.089 nan 4.420 nan 0.000 0.271 30 P C -0.194 177.150 177.300 0.073 0.000 1.244 30 P CA -0.243 62.912 63.100 0.092 0.000 0.793 30 P CB 0.484 32.224 31.700 0.066 0.000 0.984 31 S N -0.625 115.096 115.700 0.036 0.000 2.632 31 S HA 0.207 4.677 4.470 0.000 0.000 0.271 31 S C -0.130 174.471 174.600 0.001 0.000 1.260 31 S CA -0.746 57.466 58.200 0.019 0.000 1.010 31 S CB 0.341 63.547 63.200 0.011 0.000 0.965 31 S HN 0.276 nan 8.310 nan 0.000 0.534 32 D N 2.152 122.546 120.400 -0.009 0.000 2.545 32 D HA 0.176 4.816 4.640 0.000 0.000 0.227 32 D C 0.109 176.395 176.300 -0.024 0.000 1.150 32 D CA 0.184 54.170 54.000 -0.024 0.000 1.046 32 D CB 0.250 41.034 40.800 -0.028 0.000 1.098 32 D HN 0.548 nan 8.370 nan 0.000 0.502 33 D N 0.895 121.278 120.400 -0.027 0.000 2.733 33 D HA 0.052 4.692 4.640 0.000 0.000 0.262 33 D C 1.458 177.735 176.300 -0.038 0.000 1.497 33 D CA 0.089 54.073 54.000 -0.027 0.000 1.101 33 D CB 0.421 41.209 40.800 -0.020 0.000 1.014 33 D HN 0.306 nan 8.370 nan 0.000 0.319 34 G N 0.445 109.218 108.800 -0.045 0.000 2.379 34 G HA2 -0.041 3.919 3.960 0.000 0.000 0.287 34 G HA3 -0.041 3.919 3.960 0.000 0.000 0.287 34 G C 0.223 175.078 174.900 -0.075 0.000 1.422 34 G CA -0.157 44.909 45.100 -0.057 0.000 1.081 34 G HN 0.286 nan 8.290 nan 0.000 0.569 35 Q N 0.121 119.865 119.800 -0.094 0.000 2.492 35 Q HA 0.170 4.510 4.340 0.000 0.000 0.238 35 Q C -2.179 173.724 176.000 -0.161 0.000 1.045 35 Q CA -1.096 54.630 55.803 -0.129 0.000 0.934 35 Q CB 0.094 28.742 28.738 -0.148 0.000 1.276 35 Q HN 0.195 nan 8.270 nan 0.000 0.521 36 P HA 0.123 nan 4.420 nan 0.000 0.268 36 P C -0.778 176.354 177.300 -0.280 0.000 1.204 36 P CA 0.304 63.267 63.100 -0.228 0.000 0.768 36 P CB 0.675 32.217 31.700 -0.264 0.000 0.842 37 G N 0.876 109.656 108.800 -0.032 0.000 2.547 37 G HA2 0.375 4.335 3.960 0.000 0.000 0.291 37 G HA3 0.375 4.335 3.960 0.000 0.000 0.291 37 G C -1.430 173.477 174.900 0.012 0.000 1.471 37 G CA -0.541 44.596 45.100 0.062 0.000 0.798 37 G HN 0.298 nan 8.290 nan 0.000 0.504 38 V N 0.735 120.645 119.914 -0.006 0.000 2.614 38 V HA 0.182 4.302 4.120 0.000 0.000 0.291 38 V C 0.754 176.815 176.094 -0.056 0.000 1.049 38 V CA 0.220 62.484 62.300 -0.060 0.000 1.038 38 V CB 1.399 33.191 31.823 -0.052 0.000 0.980 38 V HN 0.735 nan 8.190 nan 0.000 0.481 39 Q N 3.308 123.069 119.800 -0.065 0.000 2.399 39 Q HA 0.480 4.820 4.340 0.000 0.000 0.307 39 Q C 0.526 176.652 176.000 0.211 0.000 0.933 39 Q CA 0.040 55.848 55.803 0.010 0.000 0.995 39 Q CB 0.811 29.556 28.738 0.011 0.000 1.191 39 Q HN 0.993 nan 8.270 nan 0.000 0.426 40 G N 0.165 109.135 108.800 0.284 0.000 2.316 40 G HA2 0.383 4.343 3.960 0.000 0.000 0.296 40 G HA3 0.383 4.343 3.960 0.000 0.000 0.296 40 G C -2.164 173.162 174.900 0.710 0.000 1.399 40 G CA -0.658 44.776 45.100 0.558 0.000 0.833 40 G HN 0.104 nan 8.290 nan 0.000 0.565 41 F N -0.474 119.808 119.950 0.555 0.000 2.877 41 F HA 0.853 5.380 4.527 0.000 0.000 0.319 41 F C -0.697 175.363 175.800 0.433 0.000 1.174 41 F CA 0.150 58.403 58.000 0.421 0.000 0.903 41 F CB 1.512 40.723 39.000 0.352 0.000 1.357 41 F HN 1.443 nan 8.300 nan 0.000 0.472 42 A N 0.623 123.306 122.820 -0.228 0.000 2.594 42 A HA 0.959 5.279 4.320 0.000 0.000 0.291 42 A C -0.986 176.520 177.584 -0.131 0.000 1.105 42 A CA -0.160 51.838 52.037 -0.064 0.000 0.694 42 A CB 1.533 20.407 19.000 -0.211 0.000 1.291 42 A HN 1.730 nan 8.150 nan 0.000 0.410 43 G N -1.360 107.395 108.800 -0.075 0.000 2.619 43 G HA2 0.579 4.539 3.960 0.000 0.000 0.305 43 G HA3 0.579 4.539 3.960 0.000 0.000 0.305 43 G C -2.205 172.507 174.900 -0.313 0.000 1.330 43 G CA -0.435 44.637 45.100 -0.046 0.000 0.789 43 G HN 0.662 nan 8.290 nan 0.000 0.487 44 Y N 0.395 120.745 120.300 0.084 0.000 2.376 44 Y HA 0.540 5.090 4.550 0.000 0.000 0.340 44 Y C 0.615 176.507 175.900 -0.013 0.000 0.965 44 Y CA -0.774 57.359 58.100 0.056 0.000 1.078 44 Y CB 2.296 40.824 38.460 0.113 0.000 1.193 44 Y HN 0.529 nan 8.280 nan 0.000 0.452 45 K N 1.543 121.963 120.400 0.035 0.000 2.436 45 K HA 0.430 4.750 4.320 0.000 0.000 0.275 45 K C 0.176 176.503 176.600 -0.455 0.000 0.999 45 K CA 0.700 56.896 56.287 -0.152 0.000 0.980 45 K CB 0.675 33.099 32.500 -0.126 0.000 0.919 45 K HN 0.922 nan 8.250 nan 0.000 0.484 46 A N 3.099 125.443 122.820 -0.793 0.000 1.975 46 A HA 0.444 4.764 4.320 0.000 0.000 0.197 46 A C 0.600 177.479 177.584 -1.176 0.000 1.537 46 A CA 0.831 51.825 52.037 -1.739 0.000 0.972 46 A CB 0.419 18.495 19.000 -1.540 0.000 1.019 46 A HN 0.894 nan 8.150 nan 0.000 0.488 47 G N -1.479 106.824 108.800 -0.827 0.000 2.344 47 G HA2 0.438 4.398 3.960 0.000 0.000 0.282 47 G HA3 0.438 4.398 3.960 0.000 0.000 0.282 47 G C -1.357 173.416 174.900 -0.213 0.000 1.281 47 G CA -0.453 44.400 45.100 -0.412 0.000 0.877 47 G HN 0.222 nan 8.290 nan 0.000 0.494 48 M N 0.548 120.193 119.600 0.075 0.000 2.591 48 M HA 0.729 5.209 4.480 0.000 0.000 0.306 48 M C -0.029 176.396 176.300 0.208 0.000 1.190 48 M CA -0.635 54.727 55.300 0.103 0.000 0.889 48 M CB 2.778 35.411 32.600 0.054 0.000 1.728 48 M HN 1.077 nan 8.290 nan 0.000 0.458 49 T N -2.660 111.984 114.554 0.149 0.000 2.711 49 T HA 0.593 4.943 4.350 0.000 0.000 0.302 49 T C -1.287 173.512 174.700 0.165 0.000 1.373 49 T CA -1.031 61.162 62.100 0.155 0.000 1.000 49 T CB 1.588 70.501 68.868 0.074 0.000 1.483 49 T HN 0.801 nan 8.240 nan 0.000 0.499 50 H N -1.062 117.980 119.070 -0.046 0.000 2.771 50 H HA 0.894 5.450 4.556 0.000 0.000 0.367 50 H C -1.334 173.932 175.328 -0.103 0.000 1.172 50 H CA -1.414 54.606 56.048 -0.047 0.000 1.186 50 H CB 1.356 31.106 29.762 -0.019 0.000 1.790 50 H HN 0.708 nan 8.280 nan 0.000 0.556 51 V N 1.138 121.028 119.914 -0.039 0.000 2.971 51 V HA 0.417 4.537 4.120 0.000 0.000 0.309 51 V C -1.161 174.932 176.094 -0.002 0.000 1.130 51 V CA -0.757 61.464 62.300 -0.131 0.000 0.964 51 V CB 2.266 34.045 31.823 -0.074 0.000 1.029 51 V HN 0.660 nan 8.190 nan 0.000 0.427 52 V N 6.727 126.655 119.914 0.024 0.000 2.407 52 V HA 0.563 4.683 4.120 0.000 0.000 0.278 52 V C -0.337 175.799 176.094 0.069 0.000 1.037 52 V CA -0.360 61.998 62.300 0.096 0.000 0.900 52 V CB 1.169 33.091 31.823 0.166 0.000 0.983 52 V HN 0.659 nan 8.190 nan 0.000 0.459 53 L N 4.699 125.959 121.223 0.060 0.000 2.301 53 L HA 0.632 4.972 4.340 0.000 0.000 0.264 53 L C -0.203 176.693 176.870 0.043 0.000 1.016 53 L CA -0.537 54.330 54.840 0.046 0.000 0.821 53 L CB 2.234 44.315 42.059 0.037 0.000 1.346 53 L HN 0.356 nan 8.230 nan 0.000 0.429 54 V N 1.933 121.868 119.914 0.035 0.000 2.406 54 V HA 0.257 4.377 4.120 0.000 0.000 0.272 54 V C 0.418 176.530 176.094 0.029 0.000 1.043 54 V CA -0.918 61.400 62.300 0.031 0.000 0.915 54 V CB 0.983 32.821 31.823 0.026 0.000 0.988 54 V HN 0.696 nan 8.190 nan 0.000 0.466 55 N N 4.177 122.895 118.700 0.030 0.000 2.332 55 N HA -0.120 4.620 4.740 0.000 0.000 0.274 55 N C 0.766 176.293 175.510 0.028 0.000 1.351 55 N CA 0.536 53.605 53.050 0.031 0.000 0.875 55 N CB 0.538 39.042 38.487 0.029 0.000 1.140 55 N HN 0.807 nan 8.380 nan 0.000 0.489 56 D N 2.611 123.029 120.400 0.030 0.000 2.301 56 D HA -0.074 4.566 4.640 0.000 0.000 0.206 56 D C -0.152 176.169 176.300 0.034 0.000 0.979 56 D CA 0.175 54.192 54.000 0.028 0.000 0.874 56 D CB 0.309 41.124 40.800 0.024 0.000 0.968 56 D HN 0.651 nan 8.370 nan 0.000 0.510 57 E N 1.916 122.140 120.200 0.041 0.000 2.406 57 E HA -0.023 4.327 4.350 0.000 0.000 0.258 57 E C -1.514 175.106 176.600 0.034 0.000 1.043 57 E CA -1.230 55.196 56.400 0.044 0.000 0.929 57 E CB 1.280 31.008 29.700 0.047 0.000 0.969 57 E HN 0.134 nan 8.360 nan 0.000 0.462 58 P HA -0.132 nan 4.420 nan 0.000 0.223 58 P C 0.152 177.465 177.300 0.022 0.000 1.151 58 P CA 0.964 64.079 63.100 0.025 0.000 0.787 58 P CB 0.373 32.088 31.700 0.024 0.000 0.788 59 N N -0.571 118.144 118.700 0.024 0.000 2.280 59 N HA 0.012 4.752 4.740 0.000 0.000 0.192 59 N C 0.514 176.037 175.510 0.020 0.000 1.109 59 N CA 0.237 53.300 53.050 0.020 0.000 0.855 59 N CB 0.211 38.710 38.487 0.020 0.000 0.974 59 N HN 0.084 nan 8.380 nan 0.000 0.482 60 S N 1.610 117.324 115.700 0.023 0.000 2.513 60 S HA 0.285 4.755 4.470 0.000 0.000 0.276 60 S C -1.747 172.864 174.600 0.019 0.000 1.254 60 S CA -1.335 56.878 58.200 0.022 0.000 1.053 60 S CB 1.403 64.619 63.200 0.027 0.000 0.958 60 S HN -0.089 nan 8.310 nan 0.000 0.491 61 P HA 0.063 nan 4.420 nan 0.000 0.231 61 P C 0.427 177.737 177.300 0.016 0.000 1.158 61 P CA 0.719 63.828 63.100 0.015 0.000 0.763 61 P CB 0.101 31.809 31.700 0.014 0.000 0.805 62 R N -0.368 120.144 120.500 0.019 0.000 2.397 62 R HA 0.090 4.430 4.340 0.000 0.000 0.241 62 R C 0.444 176.757 176.300 0.021 0.000 0.914 62 R CA -0.186 55.926 56.100 0.020 0.000 1.071 62 R CB -0.068 30.245 30.300 0.022 0.000 1.116 62 R HN 0.336 nan 8.270 nan 0.000 0.524 63 E N 0.807 121.020 120.200 0.021 0.000 2.694 63 E HA -0.061 4.289 4.350 0.000 0.000 0.250 63 E C 0.739 177.351 176.600 0.020 0.000 0.963 63 E CA 1.026 57.439 56.400 0.022 0.000 0.949 63 E CB 0.173 29.886 29.700 0.021 0.000 0.911 63 E HN 0.305 nan 8.360 nan 0.000 0.500 64 G N 3.413 112.226 108.800 0.021 0.000 2.218 64 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 64 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 64 G C 0.230 175.142 174.900 0.020 0.000 0.994 64 G CA 0.126 45.237 45.100 0.019 0.000 0.637 64 G HN 0.513 nan 8.290 nan 0.000 0.505 65 M N 0.899 120.512 119.600 0.022 0.000 2.371 65 M HA 0.469 4.949 4.480 0.000 0.000 0.301 65 M C 0.612 176.930 176.300 0.030 0.000 1.173 65 M CA -0.764 54.550 55.300 0.024 0.000 1.020 65 M CB 0.550 33.163 32.600 0.023 0.000 1.490 65 M HN 0.025 nan 8.290 nan 0.000 0.485 66 E N 1.585 121.804 120.200 0.032 0.000 2.428 66 E HA 0.099 4.449 4.350 0.000 0.000 0.257 66 E C -0.871 175.757 176.600 0.046 0.000 1.197 66 E CA 0.440 56.865 56.400 0.042 0.000 0.974 66 E CB 0.560 30.286 29.700 0.043 0.000 0.976 66 E HN 0.484 nan 8.360 nan 0.000 0.463 67 E N -0.158 120.076 120.200 0.057 0.000 2.830 67 E HA 0.106 4.456 4.350 0.000 0.000 0.333 67 E C -1.637 175.008 176.600 0.075 0.000 0.974 67 E CA -0.123 56.312 56.400 0.058 0.000 0.819 67 E CB 1.053 30.782 29.700 0.049 0.000 1.293 67 E HN 0.243 nan 8.360 nan 0.000 0.419 68 T N 2.421 117.027 114.554 0.087 0.000 2.780 68 T HA 0.408 4.758 4.350 0.000 0.000 0.294 68 T C -0.466 174.291 174.700 0.094 0.000 0.949 68 T CA -0.284 61.888 62.100 0.120 0.000 1.074 68 T CB 0.916 69.874 68.868 0.150 0.000 0.910 68 T HN 0.142 nan 8.240 nan 0.000 0.501 69 V N 6.718 126.693 119.914 0.102 0.000 2.638 69 V HA 0.383 4.503 4.120 0.000 0.000 0.306 69 V C -2.330 173.817 176.094 0.089 0.000 1.052 69 V CA -2.236 60.111 62.300 0.077 0.000 0.885 69 V CB 2.007 33.865 31.823 0.058 0.000 0.999 69 V HN 0.663 nan 8.190 nan 0.000 0.424 70 P HA 0.414 nan 4.420 nan 0.000 0.272 70 P C -1.162 176.170 177.300 0.054 0.000 1.230 70 P CA -0.135 63.004 63.100 0.065 0.000 0.788 70 P CB 0.829 32.549 31.700 0.034 0.000 0.949 71 V N 1.138 121.082 119.914 0.051 0.000 2.924 71 V HA 0.258 4.378 4.120 0.000 0.000 0.300 71 V C -0.487 175.616 176.094 0.015 0.000 1.227 71 V CA -0.504 61.815 62.300 0.032 0.000 0.954 71 V CB 2.451 34.290 31.823 0.027 0.000 1.055 71 V HN 0.433 nan 8.190 nan 0.000 0.429 72 T N 3.623 118.176 114.554 -0.002 0.000 2.767 72 T HA 0.501 4.851 4.350 0.000 0.000 0.288 72 T C -0.150 174.511 174.700 -0.065 0.000 0.963 72 T CA -0.327 61.747 62.100 -0.044 0.000 1.019 72 T CB 1.449 70.286 68.868 -0.053 0.000 0.923 72 T HN 0.386 nan 8.240 nan 0.000 0.468 73 V N 5.474 125.289 119.914 -0.165 0.000 2.432 73 V HA 0.375 4.495 4.120 0.000 0.000 0.271 73 V C 0.126 176.088 176.094 -0.221 0.000 1.046 73 V CA -0.387 61.788 62.300 -0.209 0.000 0.945 73 V CB 0.392 31.982 31.823 -0.388 0.000 0.992 73 V HN 0.767 nan 8.190 nan 0.000 0.471 74 I N 4.425 124.971 120.570 -0.040 0.000 2.439 74 I HA 0.351 4.521 4.170 0.000 0.000 0.285 74 I C 0.171 176.364 176.117 0.126 0.000 1.021 74 I CA -0.516 60.803 61.300 0.033 0.000 1.091 74 I CB 1.883 39.990 38.000 0.179 0.000 1.242 74 I HN 0.593 nan 8.210 nan 0.000 0.439 75 E N 5.063 125.345 120.200 0.137 0.000 2.265 75 E HA 0.125 4.475 4.350 0.000 0.000 0.272 75 E C -0.120 176.622 176.600 0.237 0.000 1.067 75 E CA 0.006 56.534 56.400 0.215 0.000 0.900 75 E CB 0.629 30.478 29.700 0.249 0.000 1.017 75 E HN 0.543 nan 8.360 nan 0.000 0.431 76 T N 0.921 115.599 114.554 0.206 0.000 3.390 76 T HA 0.331 4.681 4.350 0.000 0.000 0.315 76 T C -2.533 172.318 174.700 0.252 0.000 1.799 76 T CA -2.141 60.104 62.100 0.241 0.000 1.553 76 T CB 0.425 69.397 68.868 0.174 0.000 1.002 76 T HN 0.088 nan 8.240 nan 0.000 0.715 77 P HA 0.304 nan 4.420 nan 0.000 0.274 77 P C -2.506 174.905 177.300 0.185 0.000 1.260 77 P CA -1.225 61.963 63.100 0.146 0.000 0.793 77 P CB -0.288 31.478 31.700 0.111 0.000 1.048 78 P HA 0.204 nan 4.420 nan 0.000 0.272 78 P C -0.313 176.951 177.300 -0.059 0.000 1.230 78 P CA 0.483 63.641 63.100 0.097 0.000 0.788 78 P CB 0.406 32.120 31.700 0.022 0.000 0.949 79 M N 1.361 120.817 119.600 -0.240 0.000 2.861 79 M HA 0.515 4.995 4.480 0.000 0.000 0.294 79 M C 0.052 176.209 176.300 -0.238 0.000 1.185 79 M CA -0.720 54.337 55.300 -0.405 0.000 0.809 79 M CB 1.903 34.132 32.600 -0.619 0.000 1.722 79 M HN 0.119 nan 8.290 nan 0.000 0.496 80 R N 0.263 120.690 120.500 -0.122 0.000 2.518 80 R HA 0.497 4.837 4.340 0.000 0.000 0.296 80 R C -1.215 175.138 176.300 0.088 0.000 1.080 80 R CA -0.539 55.591 56.100 0.050 0.000 0.922 80 R CB 1.796 32.041 30.300 -0.093 0.000 1.184 80 R HN 0.791 nan 8.270 nan 0.000 0.445 81 A N 3.136 125.994 122.820 0.062 0.000 2.457 81 A HA 0.187 4.507 4.320 0.000 0.000 0.298 81 A C 1.026 178.568 177.584 -0.070 0.000 1.288 81 A CA -0.315 51.665 52.037 -0.096 0.000 0.956 81 A CB 0.157 18.994 19.000 -0.271 0.000 1.135 81 A HN 0.573 nan 8.150 nan 0.000 0.535 82 V N 1.432 121.316 119.914 -0.051 0.000 3.541 82 V HA 0.352 4.472 4.120 0.000 0.000 0.267 82 V C 1.094 176.948 176.094 -0.401 0.000 1.213 82 V CA 1.429 63.705 62.300 -0.039 0.000 1.149 82 V CB -1.472 30.488 31.823 0.228 0.000 0.822 82 V HN 1.114 nan 8.190 nan 0.000 0.462 83 A N 0.023 122.519 122.820 -0.539 0.000 2.586 83 A HA 0.679 4.999 4.320 0.000 0.000 0.291 83 A C -1.934 175.395 177.584 -0.426 0.000 1.062 83 A CA -0.358 51.240 52.037 -0.731 0.000 0.666 83 A CB 1.599 19.551 19.000 -1.747 0.000 1.281 83 A HN -0.001 nan 8.150 nan 0.000 0.421 84 L N 1.529 122.564 121.223 -0.314 0.000 2.342 84 L HA 0.648 4.988 4.340 0.000 0.000 0.276 84 L C -0.175 176.613 176.870 -0.137 0.000 0.997 84 L CA -0.280 54.447 54.840 -0.187 0.000 0.838 84 L CB 1.028 43.009 42.059 -0.131 0.000 1.224 84 L HN 0.973 nan 8.230 nan 0.000 0.416 85 R N 4.334 124.764 120.500 -0.116 0.000 2.368 85 R HA 0.777 5.117 4.340 0.000 0.000 0.302 85 R C -0.993 175.265 176.300 -0.070 0.000 1.002 85 R CA -0.247 55.794 56.100 -0.098 0.000 0.929 85 R CB 1.499 31.738 30.300 -0.101 0.000 1.073 85 R HN 0.792 nan 8.270 nan 0.000 0.464 86 A N 4.128 126.879 122.820 -0.114 0.000 2.342 86 A HA 0.532 4.852 4.320 0.000 0.000 0.323 86 A C -1.674 175.823 177.584 -0.145 0.000 1.125 86 A CA -0.587 51.422 52.037 -0.047 0.000 0.785 86 A CB 0.805 19.796 19.000 -0.016 0.000 1.221 86 A HN 0.721 nan 8.150 nan 0.000 0.463 87 Y N 0.401 120.702 120.300 0.001 0.000 2.446 87 Y HA 0.497 5.047 4.550 0.000 0.000 0.338 87 Y C 0.515 176.428 175.900 0.023 0.000 1.055 87 Y CA -0.492 57.619 58.100 0.018 0.000 1.101 87 Y CB 1.878 40.349 38.460 0.018 0.000 1.221 87 Y HN 0.797 nan 8.280 nan 0.000 0.460 88 E N 0.927 121.236 120.200 0.182 0.000 2.222 88 E HA 0.364 4.714 4.350 0.000 0.000 0.267 88 E C -1.597 175.080 176.600 0.129 0.000 0.884 88 E CA -1.074 55.402 56.400 0.126 0.000 0.764 88 E CB 1.431 31.184 29.700 0.088 0.000 1.169 88 E HN 0.378 nan 8.360 nan 0.000 0.413 89 D N 2.883 123.344 120.400 0.101 0.000 2.390 89 D HA 0.159 4.799 4.640 0.000 0.000 0.249 89 D C -0.091 176.259 176.300 0.084 0.000 1.144 89 D CA 0.417 54.468 54.000 0.085 0.000 0.880 89 D CB 1.541 42.377 40.800 0.060 0.000 1.182 89 D HN 0.631 nan 8.370 nan 0.000 0.451 90 T N -1.263 113.347 114.554 0.093 0.000 2.841 90 T HA 0.431 4.781 4.350 0.000 0.000 0.296 90 T C -2.322 172.411 174.700 0.056 0.000 1.166 90 T CA -1.728 60.437 62.100 0.108 0.000 1.007 90 T CB 1.818 70.798 68.868 0.186 0.000 1.253 90 T HN -0.152 nan 8.240 nan 0.000 0.511 91 P HA 0.055 nan 4.420 nan 0.000 0.226 91 P C -0.342 176.621 177.300 -0.562 0.000 1.146 91 P CA 0.942 63.856 63.100 -0.310 0.000 0.773 91 P CB -0.223 31.217 31.700 -0.435 0.000 0.772 92 Y N -1.376 118.945 120.300 0.034 0.000 2.699 92 Y HA 0.513 5.063 4.550 0.000 0.000 0.282 92 Y C 1.481 177.406 175.900 0.043 0.000 1.058 92 Y CA -0.122 57.999 58.100 0.035 0.000 1.194 92 Y CB 0.060 38.541 38.460 0.035 0.000 1.193 92 Y HN -0.063 nan 8.280 nan 0.000 0.562 93 G N 0.508 109.375 108.800 0.112 0.000 2.615 93 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 93 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 93 G C -0.705 174.269 174.900 0.122 0.000 1.339 93 G CA -0.996 44.164 45.100 0.099 0.000 0.884 93 G HN 0.214 nan 8.290 nan 0.000 0.559 94 Q N 0.117 119.990 119.800 0.121 0.000 2.230 94 Q HA 0.692 5.032 4.340 0.000 0.000 0.248 94 Q C 0.279 176.436 176.000 0.262 0.000 0.915 94 Q CA -0.231 55.676 55.803 0.174 0.000 0.900 94 Q CB 1.407 30.205 28.738 0.100 0.000 1.229 94 Q HN 0.549 nan 8.270 nan 0.000 0.439 95 R N 1.447 122.132 120.500 0.310 0.000 2.651 95 R HA 0.403 4.743 4.340 0.000 0.000 0.278 95 R C -2.790 173.566 176.300 0.093 0.000 1.010 95 R CA -2.238 53.998 56.100 0.226 0.000 0.896 95 R CB 1.733 32.110 30.300 0.127 0.000 1.211 95 R HN 0.378 nan 8.270 nan 0.000 0.456 96 P HA 0.028 nan 4.420 nan 0.000 0.267 96 P C 0.041 177.233 177.300 -0.180 0.000 1.209 96 P CA 0.182 63.025 63.100 -0.429 0.000 0.763 96 P CB 0.740 32.249 31.700 -0.318 0.000 0.816 97 L N 2.687 123.808 121.223 -0.170 0.000 2.194 97 L HA 0.139 4.479 4.340 0.000 0.000 0.197 97 L C 0.553 177.402 176.870 -0.034 0.000 1.106 97 L CA 1.505 56.311 54.840 -0.056 0.000 0.785 97 L CB 0.156 42.202 42.059 -0.022 0.000 0.960 97 L HN 0.412 nan 8.230 nan 0.000 0.465 98 T N -2.134 112.400 114.554 -0.033 0.000 2.671 98 T HA 0.454 4.804 4.350 0.000 0.000 0.300 98 T C -1.501 173.225 174.700 0.044 0.000 1.238 98 T CA -0.790 61.328 62.100 0.029 0.000 1.020 98 T CB 2.276 71.179 68.868 0.059 0.000 1.503 98 T HN 0.032 nan 8.240 nan 0.000 0.497 99 E N -0.075 120.215 120.200 0.149 0.000 2.343 99 E HA 0.590 4.940 4.350 0.000 0.000 0.278 99 E C -1.669 175.130 176.600 0.331 0.000 0.910 99 E CA -0.822 55.684 56.400 0.176 0.000 0.757 99 E CB 2.779 32.643 29.700 0.273 0.000 1.218 99 E HN 0.315 nan 8.360 nan 0.000 0.435 100 V N 2.890 122.913 119.914 0.181 0.000 2.313 100 V HA 0.343 4.463 4.120 0.000 0.000 0.278 100 V C -0.830 175.368 176.094 0.174 0.000 1.017 100 V CA -0.648 61.824 62.300 0.288 0.000 0.823 100 V CB -0.002 31.887 31.823 0.109 0.000 1.010 100 V HN 0.600 nan 8.190 nan 0.000 0.443 101 W N 2.838 124.289 121.300 0.253 0.000 2.365 101 W HA 0.713 5.373 4.660 0.000 0.000 0.410 101 W C 0.979 177.588 176.519 0.150 0.000 1.634 101 W CA -0.128 57.294 57.345 0.128 0.000 1.761 101 W CB 0.938 30.376 29.460 -0.036 0.000 1.485 101 W HN 0.593 nan 8.180 nan 0.000 0.706 102 T N -3.239 111.530 114.554 0.358 0.000 2.678 102 T HA 0.385 4.735 4.350 0.000 0.000 0.260 102 T C -0.194 174.405 174.700 -0.169 0.000 0.932 102 T CA -0.521 61.609 62.100 0.050 0.000 1.043 102 T CB 1.479 70.291 68.868 -0.094 0.000 1.413 102 T HN 0.410 nan 8.240 nan 0.000 0.568 103 D N -0.754 119.419 120.400 -0.378 0.000 2.457 103 D HA 0.116 4.756 4.640 0.000 0.000 0.254 103 D C -0.088 175.798 176.300 -0.690 0.000 1.097 103 D CA -0.001 53.734 54.000 -0.441 0.000 0.870 103 D CB 0.553 41.281 40.800 -0.119 0.000 1.253 103 D HN 0.628 nan 8.370 nan 0.000 0.500 104 E N 0.921 120.796 120.200 -0.542 0.000 2.070 104 E HA 0.293 4.644 4.350 0.000 0.000 0.282 104 E C -0.792 175.603 176.600 -0.342 0.000 1.104 104 E CA -0.016 56.197 56.400 -0.312 0.000 0.876 104 E CB 0.461 30.087 29.700 -0.123 0.000 1.055 104 E HN 0.054 nan 8.360 nan 0.000 0.401 105 F N 0.871 120.897 119.950 0.127 0.000 2.492 105 F HA 0.185 4.712 4.527 0.000 0.000 0.327 105 F C 0.849 176.745 175.800 0.160 0.000 1.079 105 F CA -1.156 56.942 58.000 0.162 0.000 0.967 105 F CB 1.145 40.220 39.000 0.124 0.000 1.169 105 F HN 0.425 nan 8.300 nan 0.000 0.472 106 H N 1.616 120.896 119.070 0.351 0.000 2.886 106 H HA -0.026 4.530 4.556 0.000 0.000 0.329 106 H C 1.299 176.725 175.328 0.163 0.000 1.044 106 H CA 0.640 56.831 56.048 0.237 0.000 1.456 106 H CB 1.429 31.372 29.762 0.301 0.000 1.464 106 H HN 0.901 nan 8.280 nan 0.000 0.573 107 S N 3.281 118.710 115.700 -0.452 0.000 2.432 107 S HA -0.258 4.212 4.470 0.000 0.000 0.243 107 S C 0.732 175.195 174.600 -0.228 0.000 1.069 107 S CA 1.993 60.005 58.200 -0.313 0.000 1.047 107 S CB -0.123 62.880 63.200 -0.329 0.000 0.854 107 S HN 0.830 nan 8.310 nan 0.000 0.474 108 E N -0.088 119.951 120.200 -0.268 0.000 2.989 108 E HA 0.345 4.695 4.350 0.000 0.000 0.207 108 E C 0.497 177.120 176.600 0.040 0.000 0.989 108 E CA -0.234 56.142 56.400 -0.041 0.000 1.186 108 E CB 0.668 30.376 29.700 0.014 0.000 1.141 108 E HN 0.339 nan 8.360 nan 0.000 0.454 109 L N 1.708 122.937 121.223 0.010 0.000 2.395 109 L HA -0.045 4.295 4.340 0.000 0.000 0.218 109 L C 1.602 178.407 176.870 -0.107 0.000 1.130 109 L CA 1.538 56.325 54.840 -0.089 0.000 0.826 109 L CB 0.076 42.059 42.059 -0.127 0.000 0.941 109 L HN 0.162 nan 8.230 nan 0.000 0.451 110 D N -1.251 119.093 120.400 -0.094 0.000 2.363 110 D HA -0.180 4.460 4.640 0.000 0.000 0.226 110 D C 1.664 177.924 176.300 -0.066 0.000 1.020 110 D CA 0.323 54.262 54.000 -0.101 0.000 0.892 110 D CB -0.246 40.497 40.800 -0.095 0.000 0.900 110 D HN 0.377 nan 8.370 nan 0.000 0.531 111 R N -0.440 120.034 120.500 -0.043 0.000 2.299 111 R HA 0.096 4.436 4.340 0.000 0.000 0.197 111 R C 1.059 177.346 176.300 -0.022 0.000 0.971 111 R CA 0.781 56.867 56.100 -0.023 0.000 1.030 111 R CB 0.402 30.701 30.300 -0.002 0.000 0.932 111 R HN 0.161 nan 8.270 nan 0.000 0.477 112 T N -0.659 113.873 114.554 -0.036 0.000 3.176 112 T HA 0.267 4.617 4.350 0.000 0.000 0.259 112 T C 0.316 174.991 174.700 -0.041 0.000 0.978 112 T CA 0.031 62.115 62.100 -0.026 0.000 1.050 112 T CB 0.511 69.372 68.868 -0.012 0.000 1.136 112 T HN -0.089 nan 8.240 nan 0.000 0.465 113 L N 1.469 122.648 121.223 -0.074 0.000 2.313 113 L HA 0.579 4.919 4.340 0.000 0.000 0.268 113 L C -0.759 176.020 176.870 -0.151 0.000 1.010 113 L CA -1.095 53.683 54.840 -0.104 0.000 0.814 113 L CB 1.023 43.011 42.059 -0.118 0.000 1.304 113 L HN -0.049 nan 8.230 nan 0.000 0.441 114 D N 1.708 122.003 120.400 -0.174 0.000 2.522 114 D HA 0.192 4.832 4.640 0.000 0.000 0.218 114 D C -0.205 175.920 176.300 -0.292 0.000 1.149 114 D CA -0.120 53.767 54.000 -0.188 0.000 0.981 114 D CB 0.945 41.655 40.800 -0.151 0.000 1.041 114 D HN 0.085 nan 8.370 nan 0.000 0.518 115 V N 3.273 122.980 119.914 -0.346 0.000 2.681 115 V HA -0.066 4.054 4.120 0.000 0.000 0.306 115 V C -1.716 174.100 176.094 -0.463 0.000 1.077 115 V CA -0.756 61.211 62.300 -0.557 0.000 1.224 115 V CB -0.417 31.031 31.823 -0.625 0.000 0.879 115 V HN 0.315 nan 8.190 nan 0.000 0.494 116 P HA 0.160 nan 4.420 nan 0.000 0.267 116 P C 0.371 177.641 177.300 -0.050 0.000 1.205 116 P CA 0.083 63.006 63.100 -0.296 0.000 0.765 116 P CB 0.543 32.024 31.700 -0.364 0.000 0.828 117 E N 0.610 120.792 120.200 -0.031 0.000 2.434 117 E HA 0.076 4.427 4.350 0.000 0.000 0.207 117 E C -0.363 176.270 176.600 0.054 0.000 0.929 117 E CA 0.268 56.687 56.400 0.031 0.000 1.001 117 E CB 0.497 30.196 29.700 -0.002 0.000 1.016 117 E HN 0.478 nan 8.360 nan 0.000 0.502 118 D N 0.257 120.683 120.400 0.045 0.000 2.479 118 D HA 0.209 4.850 4.640 0.000 0.000 0.246 118 D C -1.476 174.897 176.300 0.121 0.000 1.336 118 D CA -0.258 53.782 54.000 0.068 0.000 0.967 118 D CB 1.402 42.223 40.800 0.034 0.000 1.275 118 D HN 0.023 nan 8.370 nan 0.000 0.577 119 H N 0.435 119.517 119.070 0.020 0.000 2.895 119 H HA 0.327 4.883 4.556 0.000 0.000 0.373 119 H C -1.622 173.734 175.328 0.047 0.000 1.174 119 H CA -0.609 55.456 56.048 0.028 0.000 1.144 119 H CB 1.951 31.744 29.762 0.052 0.000 1.793 119 H HN 0.042 nan 8.280 nan 0.000 0.551 120 D N 4.823 124.942 120.400 -0.469 0.000 2.479 120 D HA 0.221 4.861 4.640 0.000 0.000 0.247 120 D C -1.929 174.056 176.300 -0.524 0.000 1.119 120 D CA -2.064 51.726 54.000 -0.350 0.000 0.922 120 D CB 1.406 42.105 40.800 -0.169 0.000 1.014 120 D HN 0.383 nan 8.370 nan 0.000 0.510 121 P HA -0.113 nan 4.420 nan 0.000 0.215 121 P C 0.547 177.795 177.300 -0.086 0.000 1.157 121 P CA 1.153 64.144 63.100 -0.181 0.000 0.868 121 P CB 0.470 32.162 31.700 -0.012 0.000 0.788 122 D N -0.437 119.921 120.400 -0.070 0.000 2.104 122 D HA -0.161 4.479 4.640 0.000 0.000 0.194 122 D C 2.076 178.356 176.300 -0.033 0.000 0.994 122 D CA 1.585 55.563 54.000 -0.036 0.000 0.830 122 D CB -0.926 39.857 40.800 -0.028 0.000 0.959 122 D HN 0.037 nan 8.370 nan 0.000 0.452 123 A N 0.957 123.746 122.820 -0.051 0.000 1.917 123 A HA -0.140 4.180 4.320 0.000 0.000 0.219 123 A C 2.275 179.850 177.584 -0.014 0.000 1.182 123 A CA 2.321 54.338 52.037 -0.032 0.000 0.633 123 A CB -1.076 17.898 19.000 -0.042 0.000 0.819 123 A HN 0.262 nan 8.150 nan 0.000 0.448 124 A N -0.610 122.198 122.820 -0.020 0.000 1.858 124 A HA -0.194 4.126 4.320 0.000 0.000 0.216 124 A C 2.044 179.646 177.584 0.030 0.000 1.190 124 A CA 1.848 53.903 52.037 0.031 0.000 0.617 124 A CB -0.671 18.381 19.000 0.087 0.000 0.827 124 A HN 0.662 nan 8.150 nan 0.000 0.443 125 E N -0.412 119.800 120.200 0.019 0.000 2.070 125 E HA -0.280 4.070 4.350 0.000 0.000 0.197 125 E C 2.052 178.665 176.600 0.022 0.000 1.004 125 E CA 1.586 57.998 56.400 0.020 0.000 0.805 125 E CB -0.164 29.543 29.700 0.012 0.000 0.744 125 E HN 0.746 nan 8.360 nan 0.000 0.451 126 E N 0.280 120.489 120.200 0.014 0.000 2.023 126 E HA -0.311 4.039 4.350 0.000 0.000 0.196 126 E C 2.221 178.835 176.600 0.024 0.000 1.003 126 E CA 1.627 58.037 56.400 0.017 0.000 0.809 126 E CB -0.146 29.559 29.700 0.008 0.000 0.755 126 E HN 0.292 nan 8.360 nan 0.000 0.449 127 Q N 0.360 120.173 119.800 0.023 0.000 2.173 127 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 127 Q C 2.149 178.172 176.000 0.038 0.000 0.989 127 Q CA 1.931 57.751 55.803 0.028 0.000 0.872 127 Q CB -0.148 28.607 28.738 0.028 0.000 0.909 127 Q HN 0.420 nan 8.270 nan 0.000 0.420 128 I N -0.075 120.518 120.570 0.039 0.000 2.202 128 I HA -0.261 3.909 4.170 0.000 0.000 0.242 128 I C 2.430 178.592 176.117 0.075 0.000 1.091 128 I CA 1.184 62.512 61.300 0.046 0.000 1.368 128 I CB -0.293 37.726 38.000 0.031 0.000 1.058 128 I HN 0.224 nan 8.210 nan 0.000 0.410 129 R N 0.652 121.196 120.500 0.072 0.000 2.115 129 R HA -0.139 4.201 4.340 0.000 0.000 0.230 129 R C 1.778 178.129 176.300 0.084 0.000 1.111 129 R CA 1.279 57.440 56.100 0.102 0.000 0.976 129 R CB -0.402 29.939 30.300 0.069 0.000 0.870 129 R HN 0.414 nan 8.270 nan 0.000 0.445 130 D N 1.091 121.523 120.400 0.054 0.000 2.097 130 D HA -0.114 4.526 4.640 0.000 0.000 0.195 130 D C 1.930 178.259 176.300 0.049 0.000 0.989 130 D CA 1.502 55.523 54.000 0.036 0.000 0.827 130 D CB -0.213 40.603 40.800 0.027 0.000 0.966 130 D HN 0.206 nan 8.370 nan 0.000 0.456 131 A N 0.819 123.679 122.820 0.067 0.000 1.908 131 A HA -0.259 4.061 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 2.028 54.112 52.037 0.079 0.000 0.627 131 A CB -0.909 18.136 19.000 0.075 0.000 0.818 131 A HN 0.289 nan 8.150 nan 0.000 0.445 132 H N 0.001 119.081 119.070 0.017 0.000 2.389 132 H HA -0.024 4.532 4.556 0.000 0.000 0.299 132 H C 1.846 177.181 175.328 0.012 0.000 1.081 132 H CA 1.870 57.928 56.048 0.015 0.000 1.345 132 H CB -0.239 29.531 29.762 0.013 0.000 1.393 132 H HN 0.639 nan 8.280 nan 0.000 0.520 133 E N -0.258 119.897 120.200 -0.075 0.000 2.077 133 E HA -0.123 4.227 4.350 0.000 0.000 0.193 133 E C 2.155 178.712 176.600 -0.071 0.000 0.989 133 E CA 0.964 57.283 56.400 -0.135 0.000 0.800 133 E CB -0.137 29.523 29.700 -0.066 0.000 0.746 133 E HN 0.576 nan 8.360 nan 0.000 0.452 134 A N 0.292 123.104 122.820 -0.013 0.000 2.168 134 A HA 0.148 4.468 4.320 0.000 0.000 0.215 134 A C 1.609 179.204 177.584 0.018 0.000 1.152 134 A CA 0.889 52.928 52.037 0.004 0.000 0.716 134 A CB -0.375 18.637 19.000 0.020 0.000 0.794 134 A HN 0.338 nan 8.150 nan 0.000 0.465 135 G N -0.404 108.418 108.800 0.037 0.000 2.256 135 G HA2 -0.185 3.775 3.960 0.000 0.000 0.272 135 G HA3 -0.185 3.775 3.960 0.000 0.000 0.272 135 G C -0.094 174.850 174.900 0.075 0.000 1.076 135 G CA 0.374 45.515 45.100 0.069 0.000 0.882 135 G HN 0.473 nan 8.290 nan 0.000 0.497 136 D N -0.886 119.565 120.400 0.085 0.000 2.503 136 D HA 0.110 4.750 4.640 0.000 0.000 0.218 136 D C 0.902 177.253 176.300 0.085 0.000 1.183 136 D CA -0.383 53.661 54.000 0.074 0.000 0.827 136 D CB 0.702 41.540 40.800 0.064 0.000 1.034 136 D HN 0.409 nan 8.370 nan 0.000 0.510 137 L N 2.176 123.460 121.223 0.101 0.000 2.385 137 L HA 0.423 4.763 4.340 0.000 0.000 0.281 137 L C 0.593 177.499 176.870 0.060 0.000 1.106 137 L CA 0.025 54.913 54.840 0.080 0.000 0.856 137 L CB 0.622 42.719 42.059 0.063 0.000 1.186 137 L HN -0.080 nan 8.230 nan 0.000 0.453 138 G N 3.796 112.646 108.800 0.084 0.000 2.502 138 G HA2 0.293 4.253 3.960 0.000 0.000 0.305 138 G HA3 0.293 4.253 3.960 0.000 0.000 0.305 138 G C -0.633 174.299 174.900 0.054 0.000 1.190 138 G CA -0.251 44.893 45.100 0.074 0.000 0.933 138 G HN 0.869 nan 8.290 nan 0.000 0.503 139 D N -1.060 119.336 120.400 -0.007 0.000 2.445 139 D HA -0.115 4.525 4.640 0.000 0.000 0.225 139 D C -0.286 176.018 176.300 0.007 0.000 1.302 139 D CA 0.654 54.624 54.000 -0.050 0.000 0.887 139 D CB 0.380 41.103 40.800 -0.129 0.000 1.251 139 D HN 0.182 nan 8.370 nan 0.000 0.545 140 L N 0.156 121.349 121.223 -0.050 0.000 2.381 140 L HA 0.537 4.877 4.340 0.000 0.000 0.274 140 L C 0.396 177.210 176.870 -0.093 0.000 0.988 140 L CA -0.823 54.001 54.840 -0.027 0.000 0.824 140 L CB 1.737 43.759 42.059 -0.062 0.000 1.263 140 L HN 0.316 nan 8.230 nan 0.000 0.410 141 R N 3.531 124.008 120.500 -0.038 0.000 2.795 141 R HA 0.746 5.086 4.340 0.000 0.000 0.275 141 R C -1.433 174.808 176.300 -0.099 0.000 0.981 141 R CA -0.968 55.065 56.100 -0.113 0.000 0.917 141 R CB 2.587 32.847 30.300 -0.066 0.000 1.202 141 R HN 0.450 nan 8.270 nan 0.000 0.469 142 L N 3.002 124.141 121.223 -0.140 0.000 2.305 142 L HA 0.433 4.773 4.340 0.000 0.000 0.284 142 L C -0.112 176.688 176.870 -0.117 0.000 1.013 142 L CA -1.062 53.685 54.840 -0.156 0.000 0.819 142 L CB 1.343 43.285 42.059 -0.195 0.000 1.227 142 L HN 0.370 nan 8.230 nan 0.000 0.417 143 I N 2.748 123.221 120.570 -0.161 0.000 2.587 143 I HA 0.089 4.259 4.170 0.000 0.000 0.284 143 I C 0.482 176.560 176.117 -0.066 0.000 1.134 143 I CA 0.702 61.937 61.300 -0.108 0.000 1.410 143 I CB 0.311 38.176 38.000 -0.224 0.000 1.392 143 I HN 0.619 nan 8.210 nan 0.000 0.545 144 T N 6.531 121.107 114.554 0.036 0.000 2.907 144 T HA 0.573 4.923 4.350 0.000 0.000 0.292 144 T C -0.313 174.476 174.700 0.147 0.000 1.043 144 T CA -0.582 61.565 62.100 0.079 0.000 1.003 144 T CB 2.370 71.296 68.868 0.095 0.000 1.084 144 T HN 0.713 nan 8.240 nan 0.000 0.483 145 H N -0.557 118.557 119.070 0.074 0.000 2.985 145 H HA 0.686 5.242 4.556 0.000 0.000 0.360 145 H C -0.951 174.385 175.328 0.013 0.000 1.221 145 H CA -0.860 55.220 56.048 0.054 0.000 1.121 145 H CB 1.412 31.226 29.762 0.087 0.000 1.854 145 H HN 0.720 nan 8.280 nan 0.000 0.551 146 T N -1.118 113.507 114.554 0.118 0.000 2.910 146 T HA 0.498 4.848 4.350 0.000 0.000 0.279 146 T C -0.022 174.761 174.700 0.138 0.000 0.989 146 T CA -0.774 61.342 62.100 0.026 0.000 0.968 146 T CB 1.285 70.225 68.868 0.120 0.000 1.135 146 T HN 0.354 nan 8.240 nan 0.000 0.562 147 V N 2.313 122.239 119.914 0.021 0.000 2.271 147 V HA 0.280 4.400 4.120 0.000 0.000 0.259 147 V C -1.900 174.185 176.094 -0.015 0.000 1.030 147 V CA -1.530 60.721 62.300 -0.082 0.000 0.957 147 V CB 0.301 31.981 31.823 -0.238 0.000 1.186 147 V HN 0.706 nan 8.190 nan 0.000 0.471 148 P HA -0.193 nan 4.420 nan 0.000 0.217 148 P C 1.339 178.576 177.300 -0.105 0.000 1.148 148 P CA 1.316 64.323 63.100 -0.154 0.000 0.834 148 P CB 0.356 31.977 31.700 -0.131 0.000 0.783 149 D N -0.868 119.527 120.400 -0.008 0.000 2.263 149 D HA -0.122 4.518 4.640 0.000 0.000 0.208 149 D C 1.800 178.109 176.300 0.016 0.000 0.971 149 D CA 1.122 55.140 54.000 0.031 0.000 0.867 149 D CB -0.523 40.361 40.800 0.139 0.000 0.929 149 D HN 0.039 nan 8.370 nan 0.000 0.492 150 A N -0.538 122.285 122.820 0.004 0.000 2.167 150 A HA 0.119 4.439 4.320 0.000 0.000 0.214 150 A C 0.711 178.299 177.584 0.006 0.000 1.151 150 A CA 0.297 52.345 52.037 0.017 0.000 0.735 150 A CB 0.342 19.356 19.000 0.022 0.000 0.802 150 A HN 0.086 nan 8.150 nan 0.000 0.467 151 V N 0.666 120.554 119.914 -0.043 0.000 2.284 151 V HA 0.203 4.323 4.120 0.000 0.000 0.274 151 V C -1.919 174.109 176.094 -0.111 0.000 1.023 151 V CA -1.077 61.187 62.300 -0.060 0.000 0.808 151 V CB 1.276 33.037 31.823 -0.102 0.000 1.035 151 V HN 0.155 nan 8.190 nan 0.000 0.445 152 P HA -0.114 nan 4.420 nan 0.000 0.215 152 P C 1.745 178.940 177.300 -0.174 0.000 1.153 152 P CA 1.345 64.386 63.100 -0.098 0.000 0.853 152 P CB 0.251 31.916 31.700 -0.060 0.000 0.788 153 S N -1.104 114.431 115.700 -0.274 0.000 2.440 153 S HA -0.051 4.419 4.470 0.000 0.000 0.238 153 S C 0.951 175.277 174.600 -0.456 0.000 1.010 153 S CA 0.669 58.562 58.200 -0.511 0.000 0.972 153 S CB -0.700 61.842 63.200 -1.096 0.000 0.774 153 S HN -0.040 nan 8.310 nan 0.000 0.501 154 V N 3.434 123.154 119.914 -0.324 0.000 2.348 154 V HA 0.173 4.293 4.120 0.000 0.000 0.270 154 V C -1.520 174.465 176.094 -0.181 0.000 1.037 154 V CA -1.617 60.537 62.300 -0.243 0.000 0.872 154 V CB 0.961 32.566 31.823 -0.363 0.000 1.002 154 V HN 0.121 nan 8.190 nan 0.000 0.464 155 P HA -0.176 nan 4.420 nan 0.000 0.216 155 P C 0.455 177.716 177.300 -0.065 0.000 1.157 155 P CA 1.147 64.201 63.100 -0.078 0.000 0.880 155 P CB 0.039 31.710 31.700 -0.049 0.000 0.791 156 K N 0.112 120.472 120.400 -0.066 0.000 2.414 156 K HA 0.068 4.388 4.320 0.000 0.000 0.272 156 K C 0.418 176.993 176.600 -0.042 0.000 0.993 156 K CA 0.331 56.595 56.287 -0.039 0.000 0.964 156 K CB 0.768 33.262 32.500 -0.011 0.000 0.925 156 K HN 0.009 nan 8.250 nan 0.000 0.487 157 K N 0.778 121.178 120.400 -0.000 0.000 2.424 157 K HA 0.034 4.354 4.320 0.000 0.000 0.198 157 K C 0.059 176.696 176.600 0.061 0.000 1.190 157 K CA -0.171 56.135 56.287 0.032 0.000 0.935 157 K CB 0.524 33.046 32.500 0.036 0.000 1.087 157 K HN 0.489 nan 8.250 nan 0.000 0.524 158 K N 3.431 123.858 120.400 0.045 0.000 2.402 158 K HA 0.038 4.358 4.320 0.000 0.000 0.279 158 K C -2.595 174.052 176.600 0.078 0.000 1.082 158 K CA -1.286 55.032 56.287 0.051 0.000 1.080 158 K CB 0.292 32.815 32.500 0.037 0.000 0.899 158 K HN -0.189 nan 8.250 nan 0.000 0.469 159 P HA 0.041 nan 4.420 nan 0.000 0.272 159 P C -1.216 176.165 177.300 0.134 0.000 1.223 159 P CA -0.095 63.089 63.100 0.140 0.000 0.784 159 P CB 0.581 32.352 31.700 0.118 0.000 0.923 160 D N 1.367 121.874 120.400 0.178 0.000 2.274 160 D HA 0.219 4.859 4.640 0.000 0.000 0.239 160 D C -0.314 176.069 176.300 0.139 0.000 1.104 160 D CA -0.084 53.995 54.000 0.130 0.000 0.840 160 D CB 1.053 41.916 40.800 0.105 0.000 1.100 160 D HN -0.014 nan 8.370 nan 0.000 0.477 161 V N 4.099 124.087 119.914 0.124 0.000 2.481 161 V HA 0.562 4.682 4.120 0.000 0.000 0.286 161 V C 0.460 176.620 176.094 0.111 0.000 1.042 161 V CA -0.535 61.853 62.300 0.146 0.000 0.928 161 V CB 1.395 33.302 31.823 0.141 0.000 0.986 161 V HN 0.509 nan 8.190 nan 0.000 0.462 162 M N 2.361 122.031 119.600 0.118 0.000 2.365 162 M HA 0.607 5.087 4.480 0.000 0.000 0.287 162 M C -1.145 175.243 176.300 0.147 0.000 1.154 162 M CA -0.550 54.824 55.300 0.124 0.000 0.941 162 M CB 2.098 34.764 32.600 0.109 0.000 1.704 162 M HN 0.684 nan 8.290 nan 0.000 0.479 163 E N 1.854 122.158 120.200 0.174 0.000 2.289 163 E HA 0.516 4.866 4.350 0.000 0.000 0.278 163 E C -1.156 175.575 176.600 0.219 0.000 1.032 163 E CA 0.046 56.541 56.400 0.158 0.000 0.854 163 E CB 1.156 30.962 29.700 0.176 0.000 1.046 163 E HN 0.737 nan 8.360 nan 0.000 0.409 164 T N 4.523 119.109 114.554 0.054 0.000 2.879 164 T HA 0.263 4.613 4.350 0.000 0.000 0.290 164 T C -0.292 174.108 174.700 -0.500 0.000 0.993 164 T CA -0.674 61.359 62.100 -0.111 0.000 0.975 164 T CB 1.213 70.139 68.868 0.097 0.000 0.981 164 T HN 0.487 nan 8.240 nan 0.000 0.439 165 R N 2.073 121.821 120.500 -1.254 0.000 2.694 165 R HA 0.431 4.771 4.340 0.000 0.000 0.268 165 R C -0.992 174.977 176.300 -0.552 0.000 1.061 165 R CA -0.158 55.340 56.100 -1.003 0.000 1.133 165 R CB 0.319 29.654 30.300 -1.609 0.000 1.020 165 R HN 0.408 nan 8.270 nan 0.000 0.475 166 V N 3.645 123.351 119.914 -0.347 0.000 2.326 166 V HA 0.421 4.541 4.120 0.000 0.000 0.281 166 V C 0.385 176.388 176.094 -0.152 0.000 1.015 166 V CA -0.565 61.617 62.300 -0.198 0.000 0.823 166 V CB 1.367 33.109 31.823 -0.134 0.000 1.009 166 V HN 0.943 nan 8.190 nan 0.000 0.436 167 G N 2.587 111.313 108.800 -0.123 0.000 2.356 167 G HA2 0.775 4.735 3.960 0.000 0.000 0.322 167 G HA3 0.775 4.735 3.960 0.000 0.000 0.322 167 G C -0.083 174.775 174.900 -0.070 0.000 1.125 167 G CA -0.002 45.044 45.100 -0.090 0.000 0.885 167 G HN 1.073 nan 8.290 nan 0.000 0.467 168 G N -0.218 108.543 108.800 -0.065 0.000 2.619 168 G HA2 0.619 4.579 3.960 0.000 0.000 0.305 168 G HA3 0.619 4.579 3.960 0.000 0.000 0.305 168 G C 0.713 175.575 174.900 -0.063 0.000 1.330 168 G CA 0.408 45.464 45.100 -0.074 0.000 0.789 168 G HN 0.988 nan 8.290 nan 0.000 0.487 169 G N 0.290 109.049 108.800 -0.068 0.000 2.950 169 G HA2 0.240 4.200 3.960 0.000 0.000 0.190 169 G HA3 0.240 4.200 3.960 0.000 0.000 0.190 169 G C 1.253 176.132 174.900 -0.036 0.000 1.458 169 G CA 1.990 47.060 45.100 -0.050 0.000 0.800 169 G HN 1.778 nan 8.290 nan 0.000 0.685 170 S N -0.570 115.114 115.700 -0.027 0.000 2.652 170 S HA 0.339 4.809 4.470 0.000 0.000 0.270 170 S C 1.562 176.143 174.600 -0.032 0.000 1.243 170 S CA 0.066 58.259 58.200 -0.011 0.000 0.999 170 S CB 1.652 64.860 63.200 0.013 0.000 0.973 170 S HN 1.048 nan 8.310 nan 0.000 0.544 171 V N -0.273 119.613 119.914 -0.046 0.000 2.343 171 V HA -0.105 4.015 4.120 0.000 0.000 0.247 171 V C 2.298 178.294 176.094 -0.163 0.000 1.051 171 V CA 1.969 64.180 62.300 -0.149 0.000 1.036 171 V CB -1.945 29.712 31.823 -0.277 0.000 0.654 171 V HN 0.829 nan 8.190 nan 0.000 0.451 172 S N 0.449 116.123 115.700 -0.042 0.000 2.353 172 S HA -0.231 4.239 4.470 0.000 0.000 0.222 172 S C 1.852 176.460 174.600 0.013 0.000 1.035 172 S CA 1.901 60.130 58.200 0.047 0.000 1.025 172 S CB -0.644 62.656 63.200 0.167 0.000 0.902 172 S HN 0.699 nan 8.310 nan 0.000 0.440 173 D N 1.190 121.595 120.400 0.008 0.000 2.104 173 D HA -0.138 4.502 4.640 0.000 0.000 0.194 173 D C 2.225 178.529 176.300 0.006 0.000 0.994 173 D CA 1.229 55.229 54.000 -0.000 0.000 0.830 173 D CB -0.161 40.628 40.800 -0.018 0.000 0.959 173 D HN 0.518 nan 8.370 nan 0.000 0.452 174 R N 0.951 121.444 120.500 -0.011 0.000 2.189 174 R HA 0.030 4.370 4.340 0.000 0.000 0.218 174 R C 2.511 178.826 176.300 0.025 0.000 1.074 174 R CA 0.408 56.523 56.100 0.025 0.000 0.991 174 R CB -0.696 29.596 30.300 -0.013 0.000 0.883 174 R HN 0.179 nan 8.270 nan 0.000 0.457 175 L N 1.337 122.544 121.223 -0.026 0.000 1.994 175 L HA -0.179 4.161 4.340 0.000 0.000 0.208 175 L C 1.509 178.371 176.870 -0.014 0.000 1.071 175 L CA 1.864 56.679 54.840 -0.043 0.000 0.745 175 L CB -0.366 41.652 42.059 -0.070 0.000 0.892 175 L HN 0.201 nan 8.230 nan 0.000 0.431 176 D N -0.901 119.505 120.400 0.011 0.000 2.106 176 D HA -0.297 4.343 4.640 0.000 0.000 0.191 176 D C 1.976 178.297 176.300 0.034 0.000 0.997 176 D CA 1.887 55.900 54.000 0.021 0.000 0.834 176 D CB -0.407 40.412 40.800 0.031 0.000 0.956 176 D HN 0.515 nan 8.370 nan 0.000 0.448 177 H N 1.022 120.063 119.070 -0.049 0.000 2.357 177 H HA -0.146 4.410 4.556 0.000 0.000 0.296 177 H C 1.814 177.101 175.328 -0.070 0.000 1.108 177 H CA 2.292 58.306 56.048 -0.058 0.000 1.273 177 H CB -0.342 29.381 29.762 -0.066 0.000 1.367 177 H HN 0.105 nan 8.280 nan 0.000 0.498 178 A N 0.468 123.199 122.820 -0.149 0.000 1.858 178 A HA -0.095 4.225 4.320 0.000 0.000 0.216 178 A C 2.713 180.184 177.584 -0.189 0.000 1.190 178 A CA 1.549 53.449 52.037 -0.228 0.000 0.617 178 A CB -0.979 17.938 19.000 -0.137 0.000 0.827 178 A HN 0.462 nan 8.150 nan 0.000 0.443 179 L N -0.296 120.862 121.223 -0.109 0.000 2.042 179 L HA -0.242 4.098 4.340 0.000 0.000 0.210 179 L C 2.239 179.058 176.870 -0.085 0.000 1.076 179 L CA 1.601 56.394 54.840 -0.079 0.000 0.749 179 L CB -0.819 41.218 42.059 -0.038 0.000 0.893 179 L HN 0.381 nan 8.230 nan 0.000 0.432 180 D N 0.369 120.716 120.400 -0.088 0.000 2.092 180 D HA -0.190 4.450 4.640 0.000 0.000 0.193 180 D C 2.266 178.502 176.300 -0.107 0.000 0.994 180 D CA 1.486 55.442 54.000 -0.073 0.000 0.828 180 D CB -0.187 40.591 40.800 -0.037 0.000 0.963 180 D HN 0.327 nan 8.370 nan 0.000 0.450 181 I N 0.911 121.363 120.570 -0.196 0.000 2.091 181 I HA -0.289 3.881 4.170 0.000 0.000 0.239 181 I C 2.608 178.643 176.117 -0.137 0.000 1.061 181 I CA 0.914 62.096 61.300 -0.197 0.000 1.317 181 I CB -0.611 37.194 38.000 -0.324 0.000 1.031 181 I HN -0.107 nan 8.210 nan 0.000 0.401 182 V N 0.887 120.711 119.914 -0.150 0.000 2.220 182 V HA -0.313 3.807 4.120 0.000 0.000 0.250 182 V C 2.557 178.611 176.094 -0.068 0.000 1.056 182 V CA 2.123 64.356 62.300 -0.113 0.000 1.016 182 V CB -0.847 30.903 31.823 -0.122 0.000 0.639 182 V HN 0.429 nan 8.190 nan 0.000 0.446 183 E N 0.306 120.473 120.200 -0.054 0.000 2.113 183 E HA -0.284 4.066 4.350 0.000 0.000 0.210 183 E C 1.847 178.428 176.600 -0.032 0.000 1.040 183 E CA 1.943 58.323 56.400 -0.032 0.000 0.847 183 E CB -0.842 28.843 29.700 -0.025 0.000 0.755 183 E HN 0.692 nan 8.360 nan 0.000 0.459 184 D N -0.731 119.649 120.400 -0.033 0.000 2.212 184 D HA -0.164 4.476 4.640 0.000 0.000 0.197 184 D C 1.643 177.931 176.300 -0.019 0.000 1.004 184 D CA 2.180 56.167 54.000 -0.021 0.000 0.864 184 D CB -0.255 40.536 40.800 -0.016 0.000 1.027 184 D HN 0.448 nan 8.370 nan 0.000 0.455 185 G N -2.924 105.869 108.800 -0.012 0.000 3.988 185 G HA2 0.321 4.281 3.960 0.000 0.000 0.195 185 G HA3 0.321 4.281 3.960 0.000 0.000 0.195 185 G C 0.969 175.886 174.900 0.028 0.000 1.060 185 G CA 0.689 45.790 45.100 0.002 0.000 0.847 185 G HN 0.599 nan 8.290 nan 0.000 0.515 186 G N 0.447 109.251 108.800 0.007 0.000 2.189 186 G HA2 -0.322 3.639 3.960 0.000 0.000 0.267 186 G HA3 -0.322 3.639 3.960 0.000 0.000 0.267 186 G C 0.262 175.242 174.900 0.133 0.000 0.975 186 G CA 0.897 46.004 45.100 0.011 0.000 0.644 186 G HN 0.941 nan 8.290 nan 0.000 0.537 187 E N 1.825 122.100 120.200 0.125 0.000 2.415 187 E HA 0.332 4.682 4.350 0.000 0.000 0.260 187 E C 0.629 177.365 176.600 0.228 0.000 1.016 187 E CA -0.104 56.393 56.400 0.161 0.000 0.924 187 E CB 0.103 29.853 29.700 0.083 0.000 0.961 187 E HN 0.680 nan 8.360 nan 0.000 0.459 188 H N 1.547 120.653 119.070 0.059 0.000 2.985 188 H HA 0.790 5.346 4.556 0.000 0.000 0.360 188 H C -1.587 173.811 175.328 0.117 0.000 1.221 188 H CA -1.040 55.047 56.048 0.066 0.000 1.121 188 H CB 1.118 30.923 29.762 0.072 0.000 1.854 188 H HN 0.435 nan 8.280 nan 0.000 0.551 189 A N 1.244 124.023 122.820 -0.068 0.000 2.479 189 A HA 0.442 4.762 4.320 0.000 0.000 0.296 189 A C 1.107 178.257 177.584 -0.723 0.000 1.121 189 A CA -0.493 51.349 52.037 -0.325 0.000 0.743 189 A CB 1.807 20.708 19.000 -0.164 0.000 1.323 189 A HN 0.782 nan 8.150 nan 0.000 0.415 190 M N 1.060 120.019 119.600 -1.068 0.000 2.143 190 M HA -0.214 4.266 4.480 0.000 0.000 0.258 190 M C 1.370 177.441 176.300 -0.382 0.000 1.071 190 M CA 2.309 57.070 55.300 -0.899 0.000 1.088 190 M CB -0.455 31.799 32.600 -0.577 0.000 1.360 190 M HN 0.796 nan 8.290 nan 0.000 0.404 191 N N 0.512 119.039 118.700 -0.288 0.000 2.104 191 N HA -0.164 4.576 4.740 0.000 0.000 0.190 191 N C 1.067 176.488 175.510 -0.148 0.000 1.024 191 N CA 1.782 54.728 53.050 -0.173 0.000 0.853 191 N CB -0.788 37.616 38.487 -0.139 0.000 1.008 191 N HN 0.490 nan 8.380 nan 0.000 0.424 192 D N 0.300 120.607 120.400 -0.156 0.000 2.351 192 D HA -0.013 4.627 4.640 0.000 0.000 0.216 192 D C 1.727 177.947 176.300 -0.132 0.000 0.968 192 D CA 0.547 54.484 54.000 -0.104 0.000 0.899 192 D CB 0.247 41.022 40.800 -0.041 0.000 0.907 192 D HN 0.439 nan 8.370 nan 0.000 0.514 193 I N -1.849 118.600 120.570 -0.201 0.000 3.739 193 I HA 0.057 4.227 4.170 0.000 0.000 0.272 193 I C 0.119 175.908 176.117 -0.546 0.000 1.167 193 I CA 0.045 61.128 61.300 -0.362 0.000 1.386 193 I CB 0.455 38.234 38.000 -0.367 0.000 1.490 193 I HN -0.252 nan 8.210 nan 0.000 0.452 194 F N 1.208 121.062 119.950 -0.159 0.000 2.483 194 F HA 0.598 5.125 4.527 0.000 0.000 0.329 194 F C 0.277 175.991 175.800 -0.142 0.000 1.064 194 F CA -0.738 57.180 58.000 -0.137 0.000 0.986 194 F CB 1.109 40.009 39.000 -0.167 0.000 1.218 194 F HN -0.147 nan 8.300 nan 0.000 0.484 195 R N 1.268 121.812 120.500 0.075 0.000 2.686 195 R HA 0.800 5.140 4.340 0.000 0.000 0.286 195 R C -1.365 174.933 176.300 -0.003 0.000 0.969 195 R CA -0.743 55.357 56.100 -0.001 0.000 0.898 195 R CB 1.557 31.843 30.300 -0.025 0.000 1.183 195 R HN 0.800 nan 8.270 nan 0.000 0.456 196 A N 2.142 124.941 122.820 -0.037 0.000 2.548 196 A HA 0.435 4.755 4.320 0.000 0.000 0.247 196 A C 1.178 178.727 177.584 -0.058 0.000 1.067 196 A CA 0.986 52.992 52.037 -0.051 0.000 0.757 196 A CB -0.605 18.364 19.000 -0.052 0.000 0.996 196 A HN 1.449 nan 8.150 nan 0.000 0.504 197 G N 1.961 110.704 108.800 -0.095 0.000 2.380 197 G HA2 -0.141 3.819 3.960 0.000 0.000 0.197 197 G HA3 -0.141 3.819 3.960 0.000 0.000 0.197 197 G C 0.041 174.801 174.900 -0.234 0.000 1.001 197 G CA 0.113 45.129 45.100 -0.141 0.000 0.668 197 G HN 0.783 nan 8.290 nan 0.000 0.483 198 E N -0.201 119.917 120.200 -0.137 0.000 2.349 198 E HA 0.516 4.866 4.350 0.000 0.000 0.262 198 E C -0.822 175.678 176.600 -0.167 0.000 1.088 198 E CA -0.522 55.825 56.400 -0.087 0.000 0.899 198 E CB 0.795 30.546 29.700 0.085 0.000 1.044 198 E HN 0.356 nan 8.360 nan 0.000 0.420 199 Y N 0.322 120.689 120.300 0.111 0.000 2.326 199 Y HA 0.449 4.999 4.550 0.000 0.000 0.337 199 Y C 0.255 176.249 175.900 0.157 0.000 1.023 199 Y CA -0.624 57.540 58.100 0.107 0.000 1.143 199 Y CB 1.467 39.971 38.460 0.075 0.000 1.183 199 Y HN 0.468 nan 8.280 nan 0.000 0.485 200 A N 2.667 125.660 122.820 0.290 0.000 2.384 200 A HA 0.618 4.938 4.320 0.000 0.000 0.312 200 A C -1.245 176.456 177.584 0.196 0.000 1.113 200 A CA -0.932 51.268 52.037 0.271 0.000 0.779 200 A CB 0.959 20.066 19.000 0.178 0.000 1.307 200 A HN 0.635 nan 8.150 nan 0.000 0.436 201 D N 1.023 121.520 120.400 0.161 0.000 2.233 201 D HA 0.459 5.099 4.640 0.000 0.000 0.240 201 D C -0.806 175.570 176.300 0.127 0.000 1.074 201 D CA 0.106 54.177 54.000 0.119 0.000 0.838 201 D CB 1.790 42.643 40.800 0.089 0.000 1.124 201 D HN 0.135 nan 8.370 nan 0.000 0.475 202 V N 1.838 121.773 119.914 0.034 0.000 2.357 202 V HA 0.615 4.735 4.120 0.000 0.000 0.284 202 V C 0.315 176.351 176.094 -0.096 0.000 1.018 202 V CA -0.758 61.473 62.300 -0.115 0.000 0.841 202 V CB 1.267 32.930 31.823 -0.266 0.000 0.991 202 V HN 0.656 nan 8.190 nan 0.000 0.437 203 A N 3.684 126.409 122.820 -0.158 0.000 2.306 203 A HA 1.034 5.354 4.320 0.000 0.000 0.330 203 A C 0.282 177.683 177.584 -0.305 0.000 1.146 203 A CA 0.008 51.876 52.037 -0.281 0.000 0.827 203 A CB 1.638 20.262 19.000 -0.626 0.000 1.178 203 A HN 1.436 nan 8.150 nan 0.000 0.490 204 G N -1.033 107.614 108.800 -0.255 0.000 2.411 204 G HA2 0.492 4.452 3.960 0.000 0.000 0.295 204 G HA3 0.492 4.452 3.960 0.000 0.000 0.295 204 G C -1.567 173.213 174.900 -0.200 0.000 1.542 204 G CA -0.512 44.449 45.100 -0.232 0.000 0.814 204 G HN 1.027 nan 8.290 nan 0.000 0.557 205 V N 2.444 122.225 119.914 -0.222 0.000 2.405 205 V HA 0.393 4.513 4.120 0.000 0.000 0.264 205 V C 1.475 177.451 176.094 -0.197 0.000 1.048 205 V CA 0.218 62.353 62.300 -0.275 0.000 0.966 205 V CB 0.287 31.835 31.823 -0.459 0.000 1.015 205 V HN 1.158 nan 8.190 nan 0.000 0.477 206 T N 3.410 117.878 114.554 -0.142 0.000 2.716 206 T HA 0.058 4.408 4.350 0.000 0.000 0.335 206 T C 0.196 174.870 174.700 -0.044 0.000 1.081 206 T CA -0.330 61.721 62.100 -0.082 0.000 1.073 206 T CB 0.200 69.037 68.868 -0.050 0.000 0.993 206 T HN 0.605 nan 8.240 nan 0.000 0.547 207 K N 0.902 121.290 120.400 -0.020 0.000 2.412 207 K HA 0.398 4.718 4.320 0.000 0.000 0.281 207 K C 0.814 177.420 176.600 0.011 0.000 1.027 207 K CA -0.154 56.140 56.287 0.011 0.000 0.989 207 K CB 0.400 32.897 32.500 -0.005 0.000 0.935 207 K HN 0.792 nan 8.250 nan 0.000 0.475 208 G N 2.051 110.877 108.800 0.044 0.000 2.390 208 G HA2 0.123 4.083 3.960 0.000 0.000 0.270 208 G HA3 0.123 4.083 3.960 0.000 0.000 0.270 208 G C -0.096 174.778 174.900 -0.043 0.000 1.211 208 G CA -0.544 44.554 45.100 -0.004 0.000 0.842 208 G HN 0.616 nan 8.290 nan 0.000 0.519 209 K N 1.819 122.187 120.400 -0.054 0.000 2.469 209 K HA 0.343 4.663 4.320 0.000 0.000 0.204 209 K C 1.354 177.927 176.600 -0.045 0.000 1.047 209 K CA 0.079 56.340 56.287 -0.044 0.000 1.072 209 K CB 1.011 33.489 32.500 -0.037 0.000 0.863 209 K HN 0.917 nan 8.250 nan 0.000 0.530 210 G N 2.019 110.784 108.800 -0.059 0.000 2.547 210 G HA2 -0.357 3.603 3.960 0.000 0.000 0.271 210 G HA3 -0.357 3.603 3.960 0.000 0.000 0.271 210 G C 0.027 174.912 174.900 -0.024 0.000 1.209 210 G CA 0.170 45.240 45.100 -0.049 0.000 0.959 210 G HN 0.316 nan 8.290 nan 0.000 0.563 211 T N -1.052 113.494 114.554 -0.013 0.000 2.882 211 T HA 0.707 5.057 4.350 0.000 0.000 0.287 211 T C -0.305 174.397 174.700 0.003 0.000 0.992 211 T CA -0.144 61.959 62.100 0.005 0.000 1.076 211 T CB 2.010 70.884 68.868 0.011 0.000 0.961 211 T HN 0.792 nan 8.240 nan 0.000 0.490 212 Q N 0.996 120.803 119.800 0.012 0.000 2.456 212 Q HA 0.547 4.887 4.340 0.000 0.000 0.284 212 Q C 0.205 176.225 176.000 0.033 0.000 1.061 212 Q CA -0.815 54.993 55.803 0.008 0.000 0.799 212 Q CB 2.222 30.950 28.738 -0.016 0.000 1.445 212 Q HN 1.011 nan 8.270 nan 0.000 0.411 213 G N 0.831 109.654 108.800 0.039 0.000 2.651 213 G HA2 0.286 4.246 3.960 0.000 0.000 0.260 213 G HA3 0.286 4.246 3.960 0.000 0.000 0.260 213 G C -1.803 173.160 174.900 0.105 0.000 1.216 213 G CA -0.846 44.295 45.100 0.070 0.000 0.913 213 G HN 0.309 nan 8.290 nan 0.000 0.535 214 P HA -0.110 nan 4.420 nan 0.000 0.215 214 P C 2.181 179.601 177.300 0.201 0.000 1.153 214 P CA 0.677 63.937 63.100 0.265 0.000 0.853 214 P CB 0.062 31.881 31.700 0.197 0.000 0.788 215 V N 0.529 120.517 119.914 0.122 0.000 2.252 215 V HA -0.302 3.818 4.120 0.000 0.000 0.249 215 V C 2.495 178.623 176.094 0.057 0.000 1.056 215 V CA 2.167 64.518 62.300 0.086 0.000 1.022 215 V CB -0.974 30.887 31.823 0.063 0.000 0.641 215 V HN 0.184 nan 8.190 nan 0.000 0.445 216 K N -0.397 120.022 120.400 0.030 0.000 2.098 216 K HA -0.102 4.218 4.320 0.000 0.000 0.203 216 K C 2.442 179.004 176.600 -0.062 0.000 1.051 216 K CA 0.929 57.210 56.287 -0.011 0.000 0.957 216 K CB -0.067 32.424 32.500 -0.016 0.000 0.738 216 K HN 0.254 nan 8.250 nan 0.000 0.447 217 R N -0.804 119.643 120.500 -0.088 0.000 2.075 217 R HA -0.114 4.226 4.340 0.000 0.000 0.232 217 R C 0.976 176.958 176.300 -0.531 0.000 1.126 217 R CA 1.784 57.699 56.100 -0.309 0.000 0.963 217 R CB 0.001 30.107 30.300 -0.323 0.000 0.858 217 R HN 0.298 nan 8.270 nan 0.000 0.435 218 W N -1.617 119.681 121.300 -0.005 0.000 2.871 218 W HA 0.349 5.009 4.660 0.000 0.000 0.340 218 W C 0.776 177.289 176.519 -0.009 0.000 1.058 218 W CA 0.263 57.602 57.345 -0.010 0.000 1.633 218 W CB 0.892 30.351 29.460 -0.002 0.000 1.067 218 W HN 0.274 nan 8.180 nan 0.000 0.554 219 G N 1.634 110.531 108.800 0.161 0.000 2.149 219 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 219 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 219 G C 0.061 175.025 174.900 0.106 0.000 1.018 219 G CA -0.017 45.144 45.100 0.102 0.000 0.728 219 G HN 0.407 nan 8.290 nan 0.000 0.508 220 V N -2.513 117.477 119.914 0.127 0.000 3.003 220 V HA 0.662 4.782 4.120 0.000 0.000 0.305 220 V C 0.870 177.005 176.094 0.068 0.000 1.078 220 V CA -0.594 61.761 62.300 0.091 0.000 1.083 220 V CB 1.062 32.941 31.823 0.094 0.000 1.039 220 V HN 0.470 nan 8.190 nan 0.000 0.481 221 Q N 1.348 121.179 119.800 0.052 0.000 2.631 221 Q HA 0.331 4.671 4.340 0.000 0.000 0.210 221 Q C -0.390 175.642 176.000 0.053 0.000 1.094 221 Q CA -0.228 55.603 55.803 0.046 0.000 1.055 221 Q CB 0.519 29.280 28.738 0.038 0.000 1.261 221 Q HN 0.730 nan 8.270 nan 0.000 0.615 222 K N 0.914 121.346 120.400 0.053 0.000 2.123 222 K HA 0.363 4.683 4.320 0.000 0.000 0.248 222 K C -0.357 176.286 176.600 0.072 0.000 0.969 222 K CA -0.980 55.344 56.287 0.063 0.000 0.882 222 K CB 1.026 33.560 32.500 0.057 0.000 1.080 222 K HN 0.311 nan 8.250 nan 0.000 0.441 223 R N 1.747 122.303 120.500 0.094 0.000 2.697 223 R HA 0.042 4.382 4.340 0.000 0.000 0.265 223 R C 0.184 176.557 176.300 0.121 0.000 1.009 223 R CA 0.398 56.569 56.100 0.117 0.000 1.099 223 R CB 0.106 30.509 30.300 0.171 0.000 0.965 223 R HN 0.387 nan 8.270 nan 0.000 0.428 224 K N 0.355 120.847 120.400 0.154 0.000 2.238 224 K HA 0.431 4.751 4.320 0.000 0.000 0.239 224 K C 0.856 177.529 176.600 0.121 0.000 0.987 224 K CA -0.055 56.306 56.287 0.125 0.000 0.857 224 K CB 1.346 33.911 32.500 0.109 0.000 1.154 224 K HN 0.693 nan 8.250 nan 0.000 0.439 225 G N 1.879 110.709 108.800 0.050 0.000 2.684 225 G HA2 -0.434 3.526 3.960 0.000 0.000 0.332 225 G HA3 -0.434 3.526 3.960 0.000 0.000 0.332 225 G C 1.045 175.913 174.900 -0.053 0.000 1.306 225 G CA 1.220 46.311 45.100 -0.014 0.000 1.002 225 G HN 0.667 nan 8.290 nan 0.000 0.545 226 K N -0.220 120.073 120.400 -0.178 0.000 2.209 226 K HA -0.117 4.203 4.320 0.000 0.000 0.204 226 K C 2.304 178.832 176.600 -0.120 0.000 1.048 226 K CA 1.687 57.867 56.287 -0.179 0.000 0.940 226 K CB -0.246 32.100 32.500 -0.257 0.000 0.729 226 K HN 0.660 nan 8.250 nan 0.000 0.451 227 H N -0.375 118.720 119.070 0.043 0.000 2.456 227 H HA -0.046 4.510 4.556 0.000 0.000 0.296 227 H C 1.722 177.114 175.328 0.105 0.000 1.079 227 H CA 1.255 57.338 56.048 0.059 0.000 1.322 227 H CB -0.077 29.703 29.762 0.030 0.000 1.388 227 H HN 0.325 nan 8.280 nan 0.000 0.538 228 A N 0.739 123.664 122.820 0.175 0.000 2.206 228 A HA -0.021 4.299 4.320 0.000 0.000 0.211 228 A C 2.227 179.878 177.584 0.111 0.000 1.158 228 A CA 0.488 52.608 52.037 0.139 0.000 0.761 228 A CB -0.108 18.948 19.000 0.094 0.000 0.801 228 A HN 0.252 nan 8.150 nan 0.000 0.473 229 R N -1.460 119.103 120.500 0.105 0.000 2.373 229 R HA 0.074 4.414 4.340 0.000 0.000 0.221 229 R C 1.374 177.743 176.300 0.114 0.000 0.893 229 R CA 0.007 56.155 56.100 0.081 0.000 1.049 229 R CB 0.138 30.465 30.300 0.046 0.000 1.119 229 R HN 0.348 nan 8.270 nan 0.000 0.535 230 Q N -0.465 119.454 119.800 0.198 0.000 2.224 230 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 230 Q C 1.269 177.467 176.000 0.330 0.000 0.970 230 Q CA 1.611 57.589 55.803 0.292 0.000 0.865 230 Q CB 0.465 29.425 28.738 0.370 0.000 0.922 230 Q HN 0.532 nan 8.270 nan 0.000 0.445 231 G N -2.577 106.355 108.800 0.221 0.000 3.288 231 G HA2 -0.077 3.883 3.960 0.000 0.000 0.219 231 G HA3 -0.077 3.883 3.960 0.000 0.000 0.219 231 G C -0.683 173.893 174.900 -0.540 0.000 0.944 231 G CA -0.711 44.188 45.100 -0.335 0.000 0.854 231 G HN 0.084 nan 8.290 nan 0.000 0.632 232 W N 0.653 121.970 121.300 0.028 0.000 2.538 232 W HA 0.639 5.299 4.660 0.000 0.000 0.322 232 W C 0.443 176.982 176.519 0.032 0.000 1.028 232 W CA -0.713 56.647 57.345 0.025 0.000 1.228 232 W CB 1.375 30.848 29.460 0.021 0.000 1.356 232 W HN 0.034 nan 8.180 nan 0.000 0.452 233 R N 0.845 121.442 120.500 0.162 0.000 2.302 233 R HA 0.158 4.498 4.340 0.000 0.000 0.187 233 R C 0.865 177.228 176.300 0.105 0.000 0.904 233 R CA 0.290 56.459 56.100 0.116 0.000 1.105 233 R CB 0.611 30.946 30.300 0.058 0.000 1.239 233 R HN 0.247 nan 8.270 nan 0.000 0.620 234 R N 1.249 121.804 120.500 0.091 0.000 2.776 234 R HA 0.325 4.665 4.340 0.000 0.000 0.391 234 R C -0.754 175.604 176.300 0.096 0.000 1.116 234 R CA -0.188 55.962 56.100 0.083 0.000 1.056 234 R CB 0.994 31.328 30.300 0.058 0.000 1.369 234 R HN -0.129 nan 8.270 nan 0.000 0.590 235 R N 1.375 121.954 120.500 0.132 0.000 2.513 235 R HA 0.391 4.731 4.340 0.000 0.000 0.301 235 R C 0.601 176.970 176.300 0.115 0.000 0.968 235 R CA -0.799 55.386 56.100 0.141 0.000 0.872 235 R CB 1.867 32.299 30.300 0.220 0.000 1.177 235 R HN 0.154 nan 8.270 nan 0.000 0.444 236 I N -0.834 119.779 120.570 0.073 0.000 3.543 236 I HA 0.057 4.227 4.170 0.000 0.000 0.262 236 I C 1.285 177.401 176.117 -0.001 0.000 1.301 236 I CA 0.246 61.564 61.300 0.030 0.000 1.242 236 I CB 0.353 38.358 38.000 0.008 0.000 1.402 236 I HN 0.693 nan 8.210 nan 0.000 0.671 237 G N 1.732 110.507 108.800 -0.041 0.000 2.394 237 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 237 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 237 G C 0.454 175.304 174.900 -0.084 0.000 1.165 237 G CA 0.785 45.832 45.100 -0.089 0.000 0.784 237 G HN 0.998 nan 8.290 nan 0.000 0.535 238 N N -1.516 117.150 118.700 -0.057 0.000 2.859 238 N HA 0.140 4.880 4.740 0.000 0.000 0.250 238 N C -0.112 175.374 175.510 -0.040 0.000 1.341 238 N CA -0.682 52.337 53.050 -0.051 0.000 0.881 238 N CB 0.861 39.313 38.487 -0.058 0.000 1.516 238 N HN -0.049 nan 8.380 nan 0.000 0.503 239 L N 0.051 121.252 121.223 -0.036 0.000 2.627 239 L HA 0.358 4.698 4.340 0.000 0.000 0.233 239 L C 1.124 177.971 176.870 -0.037 0.000 1.144 239 L CA 0.601 55.419 54.840 -0.036 0.000 0.892 239 L CB -0.869 41.173 42.059 -0.028 0.000 1.039 239 L HN 0.944 nan 8.230 nan 0.000 0.442 240 G N -0.333 108.447 108.800 -0.033 0.000 2.369 240 G HA2 0.052 4.012 3.960 0.000 0.000 0.307 240 G HA3 0.052 4.012 3.960 0.000 0.000 0.307 240 G C -3.043 171.856 174.900 -0.001 0.000 1.327 240 G CA -0.953 44.135 45.100 -0.020 0.000 0.963 240 G HN -0.164 nan 8.290 nan 0.000 0.590 241 P HA 0.182 nan 4.420 nan 0.000 0.277 241 P C 0.488 177.870 177.300 0.137 0.000 1.271 241 P CA -0.496 62.647 63.100 0.073 0.000 0.795 241 P CB 0.859 32.599 31.700 0.066 0.000 1.101 242 W N 0.785 122.071 121.300 -0.024 0.000 2.335 242 W HA -0.047 4.613 4.660 0.000 0.000 0.311 242 W C -0.220 176.289 176.519 -0.017 0.000 1.213 242 W CA 1.371 58.704 57.345 -0.019 0.000 1.274 242 W CB -0.458 28.991 29.460 -0.018 0.000 1.148 242 W HN 0.286 nan 8.180 nan 0.000 0.498 243 N N 0.585 119.458 118.700 0.288 0.000 2.295 243 N HA 0.198 4.938 4.740 0.000 0.000 0.293 243 N C -2.608 172.949 175.510 0.079 0.000 1.040 243 N CA -1.135 52.008 53.050 0.155 0.000 0.840 243 N CB 2.064 40.595 38.487 0.074 0.000 1.468 243 N HN -0.203 nan 8.380 nan 0.000 0.478 244 P HA 0.093 nan 4.420 nan 0.000 0.271 244 P C -0.394 176.948 177.300 0.071 0.000 1.226 244 P CA -0.199 62.935 63.100 0.056 0.000 0.765 244 P CB 0.254 31.972 31.700 0.029 0.000 0.835 245 S N 5.069 120.826 115.700 0.094 0.000 3.944 245 S HA 0.205 4.675 4.470 0.000 0.000 0.215 245 S C 0.587 175.208 174.600 0.035 0.000 1.220 245 S CA -0.594 57.655 58.200 0.081 0.000 0.950 245 S CB -0.976 62.289 63.200 0.109 0.000 1.615 245 S HN 0.688 nan 8.310 nan 0.000 0.466 246 R N -1.616 118.896 120.500 0.021 0.000 2.824 246 R HA 0.362 4.702 4.340 0.000 0.000 0.267 246 R C -2.149 174.150 176.300 -0.002 0.000 1.035 246 R CA -1.032 55.072 56.100 0.006 0.000 0.887 246 R CB 0.316 30.621 30.300 0.009 0.000 1.262 246 R HN 0.070 nan 8.270 nan 0.000 0.487 247 V N 2.838 122.746 119.914 -0.010 0.000 2.408 247 V HA 0.315 4.435 4.120 0.000 0.000 0.267 247 V C 0.836 176.917 176.094 -0.022 0.000 1.047 247 V CA -0.411 61.878 62.300 -0.018 0.000 0.937 247 V CB 0.973 32.784 31.823 -0.020 0.000 0.999 247 V HN 0.566 nan 8.190 nan 0.000 0.472 248 R N 2.588 123.070 120.500 -0.030 0.000 2.738 248 R HA 0.097 4.437 4.340 0.000 0.000 0.268 248 R C 1.494 177.762 176.300 -0.054 0.000 1.062 248 R CA 0.476 56.554 56.100 -0.037 0.000 1.158 248 R CB 0.687 30.962 30.300 -0.042 0.000 1.046 248 R HN 0.900 nan 8.270 nan 0.000 0.493 249 S N -0.737 114.933 115.700 -0.050 0.000 2.522 249 S HA -0.101 4.369 4.470 0.000 0.000 0.227 249 S C 1.548 176.078 174.600 -0.117 0.000 0.986 249 S CA 0.992 59.156 58.200 -0.059 0.000 0.929 249 S CB -0.080 63.104 63.200 -0.028 0.000 0.769 249 S HN 0.817 nan 8.310 nan 0.000 0.529 250 T N 0.076 114.555 114.554 -0.125 0.000 3.118 250 T HA 0.168 4.518 4.350 0.000 0.000 0.260 250 T C 0.650 175.190 174.700 -0.267 0.000 1.139 250 T CA 0.300 62.290 62.100 -0.184 0.000 1.085 250 T CB -0.675 68.120 68.868 -0.122 0.000 0.934 250 T HN 0.403 nan 8.240 nan 0.000 0.518 251 V N 3.374 123.153 119.914 -0.225 0.000 2.498 251 V HA 0.429 4.549 4.120 0.000 0.000 0.279 251 V C -2.478 173.395 176.094 -0.369 0.000 1.048 251 V CA -2.652 59.503 62.300 -0.241 0.000 0.967 251 V CB 0.862 32.602 31.823 -0.139 0.000 0.988 251 V HN 0.137 nan 8.190 nan 0.000 0.473 252 P HA 0.188 nan 4.420 nan 0.000 0.264 252 P C -0.800 176.364 177.300 -0.227 0.000 1.229 252 P CA 0.356 63.020 63.100 -0.727 0.000 0.780 252 P CB 0.453 31.854 31.700 -0.498 0.000 0.808 253 Q N 0.745 120.506 119.800 -0.065 0.000 2.552 253 Q HA 0.278 4.618 4.340 0.000 0.000 0.289 253 Q C -0.057 176.117 176.000 0.289 0.000 1.097 253 Q CA -1.025 54.847 55.803 0.116 0.000 0.812 253 Q CB 1.648 30.422 28.738 0.061 0.000 1.460 253 Q HN 0.465 nan 8.270 nan 0.000 0.452 254 Q N 0.256 120.169 119.800 0.188 0.000 2.454 254 Q HA 0.424 4.764 4.340 0.000 0.000 0.247 254 Q C -0.522 175.571 176.000 0.155 0.000 1.028 254 Q CA 0.799 56.699 55.803 0.160 0.000 0.910 254 Q CB 0.663 29.461 28.738 0.099 0.000 1.276 254 Q HN 0.792 nan 8.270 nan 0.000 0.489 255 G N 1.608 110.478 108.800 0.115 0.000 2.327 255 G HA2 -0.016 3.944 3.960 0.000 0.000 0.291 255 G HA3 -0.016 3.944 3.960 0.000 0.000 0.291 255 G C -1.568 173.375 174.900 0.072 0.000 1.290 255 G CA -0.809 44.352 45.100 0.102 0.000 0.857 255 G HN 0.525 nan 8.290 nan 0.000 0.520 256 Q N 0.975 120.826 119.800 0.085 0.000 2.274 256 Q HA 0.446 4.786 4.340 0.000 0.000 0.280 256 Q C 0.115 176.187 176.000 0.121 0.000 1.047 256 Q CA 0.738 56.590 55.803 0.081 0.000 0.907 256 Q CB 0.625 29.427 28.738 0.107 0.000 1.171 256 Q HN 0.946 nan 8.270 nan 0.000 0.381 257 T N 0.188 114.780 114.554 0.063 0.000 2.879 257 T HA 0.731 5.081 4.350 0.000 0.000 0.290 257 T C -0.033 174.672 174.700 0.008 0.000 0.993 257 T CA 0.077 62.241 62.100 0.107 0.000 0.975 257 T CB 1.507 70.362 68.868 -0.021 0.000 0.981 257 T HN 0.806 nan 8.240 nan 0.000 0.439 258 G N 1.921 110.696 108.800 -0.042 0.000 2.662 258 G HA2 0.286 4.246 3.960 0.000 0.000 0.686 258 G HA3 0.286 4.246 3.960 0.000 0.000 0.686 258 G C -0.481 174.072 174.900 -0.578 0.000 1.271 258 G CA -0.144 44.807 45.100 -0.250 0.000 0.816 258 G HN 2.105 nan 8.290 nan 0.000 0.608 259 Y N -0.029 119.996 120.300 -0.458 0.000 3.233 259 Y HA -0.196 4.354 4.550 0.000 0.000 0.201 259 Y C 0.279 175.899 175.900 -0.467 0.000 1.486 259 Y CA 1.684 59.567 58.100 -0.362 0.000 1.326 259 Y CB -1.715 36.582 38.460 -0.271 0.000 1.460 259 Y HN 1.006 nan 8.280 nan 0.000 0.512 260 H N -0.175 118.818 119.070 -0.129 0.000 2.690 260 H HA 0.469 5.025 4.556 0.000 0.000 0.368 260 H C -0.296 174.936 175.328 -0.159 0.000 1.150 260 H CA -0.731 55.245 56.048 -0.120 0.000 1.174 260 H CB 1.332 31.059 29.762 -0.058 0.000 1.684 260 H HN 0.400 nan 8.280 nan 0.000 0.538 261 Q N 2.482 122.270 119.800 -0.019 0.000 2.293 261 Q HA 0.305 4.645 4.340 0.000 0.000 0.251 261 Q C -0.713 175.277 176.000 -0.017 0.000 0.930 261 Q CA -0.604 55.148 55.803 -0.086 0.000 0.893 261 Q CB 0.604 29.272 28.738 -0.116 0.000 1.215 261 Q HN 0.502 nan 8.270 nan 0.000 0.425 262 R N 2.481 122.949 120.500 -0.052 0.000 2.604 262 R HA 0.340 4.680 4.340 0.000 0.000 0.281 262 R C -1.402 174.873 176.300 -0.042 0.000 1.020 262 R CA -0.623 55.480 56.100 0.005 0.000 0.899 262 R CB 2.308 32.614 30.300 0.010 0.000 1.205 262 R HN 0.631 nan 8.270 nan 0.000 0.450 263 T N 2.016 116.570 114.554 -0.000 0.000 2.947 263 T HA 0.168 4.518 4.350 0.000 0.000 0.337 263 T C -0.094 174.629 174.700 0.038 0.000 1.139 263 T CA -0.406 61.696 62.100 0.003 0.000 0.992 263 T CB 0.621 69.506 68.868 0.028 0.000 1.043 263 T HN 0.360 nan 8.240 nan 0.000 0.498 264 E N 3.528 123.739 120.200 0.018 0.000 2.129 264 E HA 0.260 4.610 4.350 0.000 0.000 0.283 264 E C -0.371 176.252 176.600 0.039 0.000 1.080 264 E CA -0.619 55.796 56.400 0.025 0.000 0.867 264 E CB 0.222 29.920 29.700 -0.003 0.000 1.056 264 E HN 0.298 nan 8.360 nan 0.000 0.404 265 L N 4.448 125.697 121.223 0.043 0.000 2.452 265 L HA 0.109 4.449 4.340 0.000 0.000 0.267 265 L C 0.228 177.127 176.870 0.048 0.000 1.188 265 L CA 0.258 55.124 54.840 0.043 0.000 0.821 265 L CB 0.220 42.293 42.059 0.024 0.000 1.102 265 L HN 0.650 nan 8.230 nan 0.000 0.470 266 N N 1.260 119.997 118.700 0.062 0.000 2.667 266 N HA -0.190 4.550 4.740 0.000 0.000 0.263 266 N C -0.840 174.793 175.510 0.204 0.000 1.038 266 N CA 0.664 53.763 53.050 0.083 0.000 0.749 266 N CB -0.753 37.681 38.487 -0.088 0.000 0.892 266 N HN 0.413 nan 8.380 nan 0.000 0.546 267 K N 1.233 121.771 120.400 0.231 0.000 2.263 267 K HA 0.222 4.542 4.320 0.000 0.000 0.272 267 K C 0.727 177.464 176.600 0.228 0.000 1.033 267 K CA -0.480 55.928 56.287 0.202 0.000 0.884 267 K CB 1.737 34.302 32.500 0.109 0.000 1.107 267 K HN 0.275 nan 8.250 nan 0.000 0.460 268 R N 3.480 124.092 120.500 0.188 0.000 2.442 268 R HA 0.131 4.471 4.340 0.000 0.000 0.291 268 R C -0.311 175.945 176.300 -0.073 0.000 1.069 268 R CA -0.233 55.796 56.100 -0.119 0.000 1.022 268 R CB 0.335 30.527 30.300 -0.180 0.000 0.976 268 R HN 0.479 nan 8.270 nan 0.000 0.443 269 L N 7.025 128.175 121.223 -0.121 0.000 2.302 269 L HA 0.135 4.475 4.340 0.000 0.000 0.285 269 L C 1.229 178.055 176.870 -0.074 0.000 1.090 269 L CA -0.611 54.187 54.840 -0.070 0.000 0.866 269 L CB 0.890 42.896 42.059 -0.089 0.000 1.244 269 L HN 0.720 nan 8.230 nan 0.000 0.435 270 I N 1.095 121.643 120.570 -0.036 0.000 2.361 270 I HA -0.095 4.075 4.170 0.000 0.000 0.251 270 I C 0.632 176.742 176.117 -0.012 0.000 1.133 270 I CA 1.306 62.593 61.300 -0.022 0.000 1.413 270 I CB -0.722 37.282 38.000 0.006 0.000 1.073 270 I HN 0.701 nan 8.210 nan 0.000 0.424 271 D N -1.124 119.275 120.400 -0.003 0.000 2.734 271 D HA 0.362 5.002 4.640 0.000 0.000 0.224 271 D C -1.232 175.043 176.300 -0.041 0.000 1.222 271 D CA -0.415 53.583 54.000 -0.004 0.000 0.761 271 D CB 1.282 42.114 40.800 0.053 0.000 1.569 271 D HN -0.065 nan 8.370 nan 0.000 0.477 272 I N 2.754 123.247 120.570 -0.127 0.000 2.411 272 I HA 0.756 4.926 4.170 0.000 0.000 0.284 272 I C 0.736 176.634 176.117 -0.365 0.000 1.012 272 I CA -0.429 60.721 61.300 -0.250 0.000 1.119 272 I CB 1.617 39.492 38.000 -0.209 0.000 1.261 272 I HN 0.433 nan 8.210 nan 0.000 0.448 273 G N 4.585 112.923 108.800 -0.770 0.000 3.058 273 G HA2 0.728 4.688 3.960 0.000 0.000 0.282 273 G HA3 0.728 4.688 3.960 0.000 0.000 0.282 273 G C -1.681 172.695 174.900 -0.873 0.000 1.248 273 G CA -0.344 44.309 45.100 -0.744 0.000 0.822 273 G HN 0.565 nan 8.290 nan 0.000 0.579 274 E N -1.650 118.287 120.200 -0.438 0.000 2.363 274 E HA 0.528 4.878 4.350 0.000 0.000 0.281 274 E C -0.190 176.501 176.600 0.152 0.000 0.953 274 E CA 0.090 56.429 56.400 -0.102 0.000 0.778 274 E CB 1.570 31.225 29.700 -0.075 0.000 1.220 274 E HN 1.883 nan 8.360 nan 0.000 0.431 275 G N 2.990 111.941 108.800 0.252 0.000 2.265 275 G HA2 -0.050 3.910 3.960 0.000 0.000 0.246 275 G HA3 -0.050 3.910 3.960 0.000 0.000 0.246 275 G C -0.703 174.322 174.900 0.208 0.000 1.299 275 G CA 0.105 45.324 45.100 0.198 0.000 1.117 275 G HN 0.686 nan 8.290 nan 0.000 0.485 276 D N -0.513 119.964 120.400 0.128 0.000 2.479 276 D HA 0.182 4.822 4.640 0.000 0.000 0.218 276 D C 1.198 177.507 176.300 0.016 0.000 1.177 276 D CA 0.536 54.579 54.000 0.071 0.000 0.830 276 D CB 0.253 41.089 40.800 0.060 0.000 1.014 276 D HN 0.625 nan 8.370 nan 0.000 0.503 277 E N 1.097 121.316 120.200 0.033 0.000 2.209 277 E HA -0.103 4.247 4.350 0.000 0.000 0.196 277 E C -0.713 175.818 176.600 -0.114 0.000 0.993 277 E CA 1.174 57.571 56.400 -0.004 0.000 0.819 277 E CB -0.506 29.243 29.700 0.082 0.000 0.745 277 E HN 0.430 nan 8.360 nan 0.000 0.477 278 P HA 0.048 nan 4.420 nan 0.000 0.259 278 P C -0.105 177.172 177.300 -0.040 0.000 1.233 278 P CA 0.370 63.316 63.100 -0.255 0.000 0.827 278 P CB 0.388 31.727 31.700 -0.603 0.000 1.154 279 T N 1.292 115.846 114.554 0.001 0.000 2.946 279 T HA 0.127 4.477 4.350 0.000 0.000 0.311 279 T C 0.545 175.105 174.700 -0.235 0.000 1.063 279 T CA 0.386 62.494 62.100 0.012 0.000 1.139 279 T CB 0.728 69.621 68.868 0.042 0.000 0.994 279 T HN -0.237 nan 8.240 nan 0.000 0.547 280 V N 3.037 122.583 119.914 -0.613 0.000 2.863 280 V HA 0.180 4.300 4.120 0.000 0.000 0.307 280 V C 0.319 176.227 176.094 -0.310 0.000 1.061 280 V CA -0.793 61.201 62.300 -0.510 0.000 1.024 280 V CB 1.530 32.889 31.823 -0.774 0.000 1.049 280 V HN 0.813 nan 8.190 nan 0.000 0.471 281 D N 2.302 122.586 120.400 -0.193 0.000 2.383 281 D HA 0.428 5.068 4.640 0.000 0.000 0.252 281 D C 0.997 177.232 176.300 -0.109 0.000 1.166 281 D CA 1.419 55.350 54.000 -0.115 0.000 0.879 281 D CB 1.142 41.900 40.800 -0.070 0.000 1.164 281 D HN 0.903 nan 8.370 nan 0.000 0.462 282 G N 1.553 110.306 108.800 -0.078 0.000 2.258 282 G HA2 -0.022 3.938 3.960 0.000 0.000 0.233 282 G HA3 -0.022 3.938 3.960 0.000 0.000 0.233 282 G C 0.628 175.496 174.900 -0.054 0.000 1.006 282 G CA 0.186 45.253 45.100 -0.055 0.000 0.620 282 G HN 1.355 nan 8.290 nan 0.000 0.511 283 G N -1.100 107.636 108.800 -0.106 0.000 2.697 283 G HA2 0.285 4.245 3.960 0.000 0.000 0.686 283 G HA3 0.285 4.245 3.960 0.000 0.000 0.686 283 G C -0.312 174.544 174.900 -0.074 0.000 1.179 283 G CA -0.151 44.910 45.100 -0.065 0.000 0.765 283 G HN 1.221 nan 8.290 nan 0.000 0.649 284 F N 0.690 120.699 119.950 0.098 0.000 2.571 284 F HA 0.287 4.814 4.527 0.000 0.000 0.384 284 F C 1.714 177.584 175.800 0.117 0.000 1.058 284 F CA 0.072 58.135 58.000 0.105 0.000 1.200 284 F CB 0.815 39.901 39.000 0.144 0.000 1.077 284 F HN 0.384 nan 8.300 nan 0.000 0.558 285 V N 6.000 126.038 119.914 0.207 0.000 2.583 285 V HA -0.177 3.943 4.120 0.000 0.000 0.302 285 V C 0.897 177.094 176.094 0.172 0.000 1.033 285 V CA 0.204 62.590 62.300 0.144 0.000 1.194 285 V CB -0.430 31.450 31.823 0.094 0.000 0.879 285 V HN 0.976 nan 8.190 nan 0.000 0.482 286 N N 2.370 121.150 118.700 0.134 0.000 2.800 286 N HA -0.251 4.489 4.740 0.000 0.000 0.250 286 N C -0.061 175.566 175.510 0.195 0.000 1.078 286 N CA 1.829 54.954 53.050 0.124 0.000 0.804 286 N CB -0.863 37.686 38.487 0.102 0.000 1.135 286 N HN 0.925 nan 8.380 nan 0.000 0.565 287 Y N -0.927 119.423 120.300 0.085 0.000 3.223 287 Y HA 0.526 5.076 4.550 0.000 0.000 0.159 287 Y C 1.336 177.288 175.900 0.087 0.000 0.875 287 Y CA 1.661 59.810 58.100 0.081 0.000 1.850 287 Y CB 0.367 38.887 38.460 0.099 0.000 1.362 287 Y HN 0.116 nan 8.280 nan 0.000 0.341 288 G N 0.418 109.352 108.800 0.222 0.000 2.373 288 G HA2 0.158 4.118 3.960 0.000 0.000 0.250 288 G HA3 0.158 4.118 3.960 0.000 0.000 0.250 288 G C -1.732 173.344 174.900 0.293 0.000 1.304 288 G CA -0.797 44.354 45.100 0.084 0.000 0.948 288 G HN 0.160 nan 8.290 nan 0.000 0.474 289 E N -0.318 119.981 120.200 0.165 0.000 2.151 289 E HA 0.534 4.884 4.350 0.000 0.000 0.275 289 E C -0.664 176.070 176.600 0.222 0.000 0.936 289 E CA -0.713 55.808 56.400 0.202 0.000 0.777 289 E CB 2.765 32.520 29.700 0.091 0.000 1.108 289 E HN 0.307 nan 8.360 nan 0.000 0.401 290 V N 2.828 122.921 119.914 0.299 0.000 2.465 290 V HA 0.192 4.312 4.120 0.000 0.000 0.279 290 V C -0.296 175.893 176.094 0.158 0.000 1.045 290 V CA -0.057 62.386 62.300 0.238 0.000 0.938 290 V CB 1.245 33.206 31.823 0.231 0.000 0.986 290 V HN 0.729 nan 8.190 nan 0.000 0.467 291 D N 3.058 123.547 120.400 0.149 0.000 3.036 291 D HA 0.524 5.164 4.640 0.000 0.000 0.244 291 D C -0.122 176.259 176.300 0.136 0.000 1.337 291 D CA 0.636 54.714 54.000 0.131 0.000 0.829 291 D CB 0.435 41.290 40.800 0.093 0.000 1.478 291 D HN 0.810 nan 8.370 nan 0.000 0.570 292 G N 0.994 109.906 108.800 0.185 0.000 2.364 292 G HA2 0.385 4.345 3.960 0.000 0.000 0.286 292 G HA3 0.385 4.345 3.960 0.000 0.000 0.286 292 G C -2.982 172.023 174.900 0.174 0.000 1.241 292 G CA -0.773 44.416 45.100 0.149 0.000 0.887 292 G HN 0.023 nan 8.290 nan 0.000 0.484 293 P HA 0.376 nan 4.420 nan 0.000 0.266 293 P C -1.215 176.138 177.300 0.089 0.000 1.215 293 P CA 0.442 63.553 63.100 0.017 0.000 0.763 293 P CB -0.038 31.676 31.700 0.024 0.000 0.806 294 Y N 0.367 120.676 120.300 0.015 0.000 2.638 294 Y HA 0.856 5.406 4.550 0.000 0.000 0.339 294 Y C -0.864 175.014 175.900 -0.036 0.000 1.084 294 Y CA -1.186 56.919 58.100 0.007 0.000 1.068 294 Y CB 0.864 39.333 38.460 0.015 0.000 1.294 294 Y HN 0.087 nan 8.280 nan 0.000 0.480 295 T N 2.843 117.528 114.554 0.219 0.000 2.912 295 T HA 0.538 4.888 4.350 0.000 0.000 0.299 295 T C -1.192 173.621 174.700 0.189 0.000 1.052 295 T CA -0.665 61.480 62.100 0.076 0.000 0.996 295 T CB 1.233 70.019 68.868 -0.138 0.000 1.070 295 T HN 0.643 nan 8.240 nan 0.000 0.465 296 L N 3.050 124.360 121.223 0.145 0.000 2.294 296 L HA 0.558 4.898 4.340 0.000 0.000 0.283 296 L C -0.527 176.383 176.870 0.066 0.000 1.015 296 L CA -0.977 53.928 54.840 0.107 0.000 0.831 296 L CB 1.346 43.472 42.059 0.110 0.000 1.217 296 L HN 0.339 nan 8.230 nan 0.000 0.420 297 V N 3.578 123.536 119.914 0.073 0.000 2.407 297 V HA 0.184 4.304 4.120 0.000 0.000 0.278 297 V C 0.471 176.593 176.094 0.046 0.000 1.037 297 V CA -0.785 61.559 62.300 0.074 0.000 0.900 297 V CB 1.578 33.463 31.823 0.103 0.000 0.983 297 V HN 0.636 nan 8.190 nan 0.000 0.459 298 K N 3.900 124.326 120.400 0.044 0.000 2.447 298 K HA 0.423 4.743 4.320 0.000 0.000 0.281 298 K C 0.845 177.471 176.600 0.043 0.000 1.031 298 K CA 1.106 57.419 56.287 0.044 0.000 1.019 298 K CB -0.026 32.505 32.500 0.052 0.000 0.918 298 K HN 1.116 nan 8.250 nan 0.000 0.476 299 G N 2.499 111.320 108.800 0.035 0.000 2.553 299 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 299 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 299 G C -0.548 174.357 174.900 0.008 0.000 1.277 299 G CA -0.133 44.982 45.100 0.024 0.000 0.910 299 G HN 0.917 nan 8.290 nan 0.000 0.576 300 S N -1.479 114.221 115.700 -0.001 0.000 2.687 300 S HA 0.780 5.250 4.470 0.000 0.000 0.283 300 S C -0.387 174.193 174.600 -0.033 0.000 1.170 300 S CA -0.150 58.039 58.200 -0.020 0.000 1.008 300 S CB 2.262 65.449 63.200 -0.022 0.000 1.026 300 S HN 1.627 nan 8.310 nan 0.000 0.541 301 V N 2.952 122.833 119.914 -0.055 0.000 2.577 301 V HA 0.472 4.592 4.120 0.000 0.000 0.303 301 V C -2.132 173.909 176.094 -0.088 0.000 1.042 301 V CA -1.867 60.382 62.300 -0.084 0.000 0.872 301 V CB 1.660 33.417 31.823 -0.111 0.000 0.998 301 V HN 0.911 nan 8.190 nan 0.000 0.423 302 P HA 0.187 nan 4.420 nan 0.000 0.271 302 P C 0.311 177.554 177.300 -0.094 0.000 1.228 302 P CA 1.095 64.142 63.100 -0.089 0.000 0.797 302 P CB 0.388 32.031 31.700 -0.095 0.000 0.914 303 G N -0.293 108.460 108.800 -0.078 0.000 2.758 303 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 303 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 303 G C -3.056 171.819 174.900 -0.041 0.000 1.389 303 G CA -0.501 44.561 45.100 -0.063 0.000 0.845 303 G HN 0.670 nan 8.290 nan 0.000 0.572 304 P HA 0.386 nan 4.420 nan 0.000 0.283 304 P C -0.645 176.660 177.300 0.008 0.000 1.278 304 P CA -0.669 62.433 63.100 0.003 0.000 0.834 304 P CB 1.009 32.725 31.700 0.027 0.000 1.150 305 D N 1.096 121.504 120.400 0.014 0.000 2.472 305 D HA -0.016 4.624 4.640 0.000 0.000 0.237 305 D C 0.881 177.266 176.300 0.142 0.000 1.141 305 D CA 0.742 54.753 54.000 0.018 0.000 0.875 305 D CB 0.292 41.122 40.800 0.050 0.000 1.192 305 D HN 0.460 nan 8.370 nan 0.000 0.450 306 K N -0.610 119.918 120.400 0.213 0.000 3.612 306 K HA -0.198 4.122 4.320 0.000 0.000 0.260 306 K C 0.742 177.518 176.600 0.292 0.000 1.072 306 K CA 0.702 57.185 56.287 0.327 0.000 1.056 306 K CB -0.731 31.911 32.500 0.237 0.000 1.294 306 K HN 0.398 nan 8.250 nan 0.000 0.532 307 R N 1.827 122.426 120.500 0.165 0.000 2.594 307 R HA 0.216 4.556 4.340 0.000 0.000 0.272 307 R C -0.285 176.044 176.300 0.048 0.000 1.074 307 R CA -0.312 55.855 56.100 0.112 0.000 1.105 307 R CB 0.376 30.692 30.300 0.027 0.000 1.008 307 R HN 0.131 nan 8.270 nan 0.000 0.472 308 L N 5.554 126.747 121.223 -0.049 0.000 2.360 308 L HA 0.198 4.538 4.340 0.000 0.000 0.276 308 L C -0.823 175.882 176.870 -0.275 0.000 1.121 308 L CA 0.040 54.681 54.840 -0.333 0.000 0.845 308 L CB 1.114 42.984 42.059 -0.315 0.000 1.143 308 L HN 0.389 nan 8.230 nan 0.000 0.452 309 V N 3.308 123.035 119.914 -0.312 0.000 2.715 309 V HA 0.717 4.837 4.120 0.000 0.000 0.310 309 V C -0.133 175.761 176.094 -0.333 0.000 1.054 309 V CA -0.972 61.137 62.300 -0.318 0.000 0.928 309 V CB 1.719 33.337 31.823 -0.341 0.000 1.007 309 V HN 0.776 nan 8.190 nan 0.000 0.437 310 R N 2.161 122.460 120.500 -0.335 0.000 2.664 310 R HA 0.685 5.025 4.340 0.000 0.000 0.286 310 R C -1.634 174.632 176.300 -0.057 0.000 0.967 310 R CA -0.417 55.619 56.100 -0.106 0.000 0.933 310 R CB 2.216 32.487 30.300 -0.047 0.000 1.146 310 R HN 0.727 nan 8.270 nan 0.000 0.468 311 F N 1.214 121.343 119.950 0.300 0.000 2.507 311 F HA 0.565 5.092 4.527 0.000 0.000 0.327 311 F C 0.625 176.630 175.800 0.341 0.000 1.068 311 F CA -0.695 57.419 58.000 0.190 0.000 0.965 311 F CB 1.410 40.285 39.000 -0.208 0.000 1.192 311 F HN 0.169 nan 8.300 nan 0.000 0.476 312 R N 2.499 123.251 120.500 0.420 0.000 2.536 312 R HA 0.377 4.717 4.340 0.000 0.000 0.269 312 R C -3.509 173.012 176.300 0.368 0.000 1.113 312 R CA -1.873 54.365 56.100 0.230 0.000 0.948 312 R CB 2.340 32.251 30.300 -0.648 0.000 1.237 312 R HN 0.260 nan 8.270 nan 0.000 0.441 313 P HA 0.007 nan 4.420 nan 0.000 0.264 313 P C -0.495 176.909 177.300 0.173 0.000 1.193 313 P CA 0.273 63.553 63.100 0.301 0.000 0.763 313 P CB 0.654 32.394 31.700 0.065 0.000 0.810 314 A N 3.709 126.645 122.820 0.193 0.000 2.598 314 A HA 0.010 4.330 4.320 0.000 0.000 0.239 314 A C 1.482 179.102 177.584 0.060 0.000 1.032 314 A CA 0.446 52.554 52.037 0.119 0.000 0.760 314 A CB -0.471 18.616 19.000 0.144 0.000 0.946 314 A HN 0.570 nan 8.150 nan 0.000 0.512 315 V N 0.827 120.753 119.914 0.021 0.000 3.235 315 V HA 0.179 4.299 4.120 0.000 0.000 0.259 315 V C 0.892 176.987 176.094 0.002 0.000 1.133 315 V CA 1.257 63.560 62.300 0.005 0.000 1.128 315 V CB -0.861 30.949 31.823 -0.021 0.000 0.757 315 V HN 0.945 nan 8.190 nan 0.000 0.469 316 R N -0.020 120.479 120.500 -0.002 0.000 2.684 316 R HA 0.553 4.893 4.340 0.000 0.000 0.252 316 R C -3.276 173.004 176.300 -0.034 0.000 1.628 316 R CA -1.335 54.756 56.100 -0.015 0.000 1.622 316 R CB 0.100 30.389 30.300 -0.019 0.000 1.418 316 R HN 0.262 nan 8.270 nan 0.000 0.697 317 P HA 0.256 nan 4.420 nan 0.000 0.276 317 P C -0.266 176.964 177.300 -0.118 0.000 1.244 317 P CA -0.622 62.416 63.100 -0.104 0.000 0.801 317 P CB 0.845 32.516 31.700 -0.049 0.000 1.006 318 N N -0.271 118.313 118.700 -0.192 0.000 2.407 318 N HA 0.065 4.805 4.740 0.000 0.000 0.182 318 N C -0.288 175.152 175.510 -0.118 0.000 1.079 318 N CA 0.682 53.653 53.050 -0.132 0.000 0.882 318 N CB 0.309 38.720 38.487 -0.128 0.000 1.106 318 N HN 0.464 nan 8.380 nan 0.000 0.461 319 D N 0.690 120.978 120.400 -0.187 0.000 2.340 319 D HA 0.190 4.830 4.640 0.000 0.000 0.243 319 D C -0.084 176.231 176.300 0.024 0.000 0.988 319 D CA -0.358 53.598 54.000 -0.074 0.000 0.959 319 D CB 1.715 42.484 40.800 -0.051 0.000 1.226 319 D HN -0.142 nan 8.370 nan 0.000 0.509 320 Q N 0.460 120.307 119.800 0.078 0.000 2.368 320 Q HA 0.325 4.665 4.340 0.000 0.000 0.237 320 Q C -2.468 173.639 176.000 0.178 0.000 0.987 320 Q CA -1.113 54.752 55.803 0.102 0.000 0.896 320 Q CB 0.702 29.479 28.738 0.064 0.000 1.241 320 Q HN 0.033 nan 8.270 nan 0.000 0.485 321 P HA 0.202 nan 4.420 nan 0.000 0.271 321 P C -1.355 175.985 177.300 0.067 0.000 1.216 321 P CA 0.022 63.195 63.100 0.122 0.000 0.771 321 P CB 0.711 32.458 31.700 0.078 0.000 0.864 322 R N 2.579 123.098 120.500 0.032 0.000 2.443 322 R HA 0.323 4.663 4.340 0.000 0.000 0.287 322 R C -0.253 176.036 176.300 -0.018 0.000 1.425 322 R CA -0.400 55.710 56.100 0.016 0.000 1.300 322 R CB 0.169 30.487 30.300 0.030 0.000 1.129 322 R HN 0.434 nan 8.270 nan 0.000 0.577 323 L N 1.787 123.001 121.223 -0.015 0.000 2.503 323 L HA 0.001 4.341 4.340 0.000 0.000 0.287 323 L C 0.040 176.895 176.870 -0.024 0.000 1.252 323 L CA 0.131 54.956 54.840 -0.025 0.000 0.835 323 L CB 0.124 42.172 42.059 -0.018 0.000 1.099 323 L HN 0.641 nan 8.230 nan 0.000 0.516 324 D N 0.344 120.726 120.400 -0.030 0.000 3.061 324 D HA -0.141 4.499 4.640 0.000 0.000 0.203 324 D C -2.333 173.958 176.300 -0.016 0.000 1.245 324 D CA 0.095 54.081 54.000 -0.024 0.000 0.812 324 D CB -1.018 39.770 40.800 -0.020 0.000 0.857 324 D HN 0.329 nan 8.370 nan 0.000 0.387 325 P HA 0.048 nan 4.420 nan 0.000 0.271 325 P C -0.079 177.223 177.300 0.003 0.000 1.218 325 P CA -0.232 62.864 63.100 -0.007 0.000 0.780 325 P CB 0.653 32.346 31.700 -0.012 0.000 0.901 326 E N 1.622 121.829 120.200 0.011 0.000 2.223 326 E HA 0.200 4.550 4.350 0.000 0.000 0.282 326 E C -1.031 175.584 176.600 0.024 0.000 1.046 326 E CA -0.445 55.965 56.400 0.017 0.000 0.857 326 E CB 0.419 30.130 29.700 0.019 0.000 1.055 326 E HN 0.097 nan 8.360 nan 0.000 0.409 327 V N 6.892 126.822 119.914 0.027 0.000 2.318 327 V HA 0.205 4.325 4.120 0.000 0.000 0.271 327 V C 1.092 177.217 176.094 0.051 0.000 1.030 327 V CA -0.275 62.046 62.300 0.035 0.000 0.844 327 V CB 1.062 32.903 31.823 0.030 0.000 1.015 327 V HN 0.760 nan 8.190 nan 0.000 0.460 328 R N 2.855 123.396 120.500 0.068 0.000 2.173 328 R HA 0.142 4.482 4.340 0.000 0.000 0.208 328 R C -0.260 176.141 176.300 0.168 0.000 1.035 328 R CA 0.687 56.841 56.100 0.090 0.000 1.004 328 R CB 0.421 30.765 30.300 0.074 0.000 0.917 328 R HN 0.614 nan 8.270 nan 0.000 0.462 329 Y N -0.573 119.717 120.300 -0.017 0.000 2.519 329 Y HA 0.343 4.893 4.550 0.000 0.000 0.336 329 Y C -1.671 174.188 175.900 -0.069 0.000 1.089 329 Y CA -1.593 56.483 58.100 -0.040 0.000 1.025 329 Y CB 1.687 40.118 38.460 -0.049 0.000 1.318 329 Y HN -0.379 nan 8.280 nan 0.000 0.452 330 V N 4.911 124.416 119.914 -0.682 0.000 2.409 330 V HA 0.331 4.451 4.120 0.000 0.000 0.290 330 V C -0.098 175.351 176.094 -1.075 0.000 1.017 330 V CA -0.838 61.053 62.300 -0.682 0.000 0.841 330 V CB 1.482 33.134 31.823 -0.285 0.000 1.003 330 V HN 0.835 nan 8.190 nan 0.000 0.426 331 S N 3.985 119.013 115.700 -1.120 0.000 2.549 331 S HA 0.195 4.665 4.470 0.000 0.000 0.283 331 S C 0.900 175.291 174.600 -0.349 0.000 1.320 331 S CA -0.130 57.591 58.200 -0.798 0.000 1.058 331 S CB 0.156 62.889 63.200 -0.779 0.000 0.882 331 S HN 0.774 nan 8.310 nan 0.000 0.498 332 N N 2.522 121.113 118.700 -0.181 0.000 2.170 332 N HA 0.062 4.802 4.740 0.000 0.000 0.222 332 N C -0.214 175.242 175.510 -0.089 0.000 1.218 332 N CA -0.171 52.802 53.050 -0.128 0.000 0.889 332 N CB 0.455 38.895 38.487 -0.078 0.000 1.083 332 N HN 0.764 nan 8.380 nan 0.000 0.520 333 E N 1.716 121.893 120.200 -0.038 0.000 2.452 333 E HA -0.009 4.341 4.350 0.000 0.000 0.261 333 E C -0.011 176.561 176.600 -0.047 0.000 0.987 333 E CA 0.074 56.470 56.400 -0.006 0.000 0.926 333 E CB 0.678 30.413 29.700 0.059 0.000 0.934 333 E HN -0.014 nan 8.360 nan 0.000 0.452 334 S N 3.569 119.239 115.700 -0.052 0.000 2.573 334 S HA -0.067 4.403 4.470 0.000 0.000 0.297 334 S C 0.587 175.155 174.600 -0.054 0.000 1.280 334 S CA -0.233 57.923 58.200 -0.073 0.000 1.061 334 S CB 0.255 63.427 63.200 -0.047 0.000 0.812 334 S HN 0.566 nan 8.310 nan 0.000 0.500 335 N N 3.113 121.768 118.700 -0.075 0.000 2.370 335 N HA 0.113 4.853 4.740 0.000 0.000 0.198 335 N C -0.505 174.999 175.510 -0.011 0.000 1.156 335 N CA 0.298 53.329 53.050 -0.031 0.000 0.839 335 N CB 0.239 38.711 38.487 -0.024 0.000 0.989 335 N HN 0.638 nan 8.380 nan 0.000 0.468 336 Q N -0.034 119.756 119.800 -0.017 0.000 2.341 336 Q HA 0.595 4.935 4.340 0.000 0.000 0.268 336 Q C 0.197 176.194 176.000 -0.005 0.000 1.013 336 Q CA -0.664 55.135 55.803 -0.007 0.000 0.798 336 Q CB 1.964 30.696 28.738 -0.010 0.000 1.253 336 Q HN 0.237 nan 8.270 nan 0.000 0.457 337 G N 0.000 108.800 108.800 -0.001 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 45.100 45.100 0.000 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925