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 1vq6_1_B 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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 Q N 0.541 120.339 119.800 -0.003 0.000 2.630 2 Q HA -0.130 4.210 4.340 0.000 0.000 0.210 2 Q C -2.045 173.954 176.000 -0.003 0.000 1.400 2 Q CA 0.313 56.113 55.803 -0.004 0.000 0.668 2 Q CB -0.668 28.066 28.738 -0.007 0.000 0.781 2 Q HN 0.298 nan 8.270 nan 0.000 0.311 3 P HA 0.011 nan 4.420 nan 0.000 0.266 3 P C -0.130 177.170 177.300 0.000 0.000 1.193 3 P CA 0.221 63.322 63.100 0.001 0.000 0.770 3 P CB 0.673 32.375 31.700 0.003 0.000 0.836 4 S N 1.987 117.688 115.700 0.001 0.000 2.617 4 S HA 0.488 4.958 4.470 0.000 0.000 0.259 4 S C 0.129 174.731 174.600 0.004 0.000 1.301 4 S CA -0.241 57.960 58.200 0.001 0.000 0.984 4 S CB 0.253 63.454 63.200 0.002 0.000 0.954 4 S HN 0.513 nan 8.310 nan 0.000 0.572 5 R N 1.168 121.671 120.500 0.005 0.000 3.737 5 R HA 0.198 4.538 4.340 0.000 0.000 0.240 5 R C -3.362 172.945 176.300 0.011 0.000 1.044 5 R CA -0.996 55.109 56.100 0.009 0.000 1.164 5 R CB 0.074 30.379 30.300 0.008 0.000 1.244 5 R HN 0.475 nan 8.270 nan 0.000 0.537 6 P HA 0.140 nan 4.420 nan 0.000 0.267 6 P C -0.749 176.567 177.300 0.026 0.000 1.200 6 P CA -0.307 62.806 63.100 0.023 0.000 0.772 6 P CB 0.428 32.146 31.700 0.030 0.000 0.855 7 R N 1.492 122.007 120.500 0.024 0.000 2.811 7 R HA 0.192 4.532 4.340 0.000 0.000 0.265 7 R C -0.168 176.164 176.300 0.053 0.000 1.026 7 R CA 0.041 56.154 56.100 0.021 0.000 1.142 7 R CB -0.156 30.146 30.300 0.003 0.000 1.027 7 R HN 0.155 nan 8.270 nan 0.000 0.465 8 K N 1.799 122.232 120.400 0.055 0.000 2.316 8 K HA 0.346 4.666 4.320 0.000 0.000 0.289 8 K C 0.498 177.253 176.600 0.257 0.000 1.070 8 K CA 0.752 57.115 56.287 0.127 0.000 0.928 8 K CB 0.438 33.009 32.500 0.118 0.000 1.039 8 K HN 0.935 nan 8.250 nan 0.000 0.480 9 G N 1.587 110.553 108.800 0.276 0.000 2.814 9 G HA2 -0.234 3.726 3.960 0.000 0.000 0.677 9 G HA3 -0.234 3.726 3.960 0.000 0.000 0.677 9 G C -0.506 174.608 174.900 0.357 0.000 1.429 9 G CA -0.274 45.055 45.100 0.382 0.000 0.868 9 G HN 0.617 nan 8.290 nan 0.000 0.553 10 S N -0.798 115.121 115.700 0.365 0.000 2.565 10 S HA 0.616 5.086 4.470 0.000 0.000 0.290 10 S C 1.007 175.849 174.600 0.403 0.000 1.150 10 S CA -0.861 57.546 58.200 0.345 0.000 1.058 10 S CB 1.097 64.544 63.200 0.410 0.000 1.032 10 S HN 0.940 nan 8.310 nan 0.000 0.510 11 L N 4.670 126.040 121.223 0.246 0.000 2.653 11 L HA 0.322 4.662 4.340 0.000 0.000 0.232 11 L C 1.829 178.757 176.870 0.096 0.000 1.169 11 L CA 0.645 55.599 54.840 0.191 0.000 0.951 11 L CB -0.818 41.295 42.059 0.090 0.000 1.181 11 L HN 0.958 nan 8.230 nan 0.000 0.460 12 G N -1.625 107.206 108.800 0.052 0.000 2.796 12 G HA2 -0.058 3.902 3.960 0.000 0.000 0.210 12 G HA3 -0.058 3.902 3.960 0.000 0.000 0.210 12 G C 0.635 175.293 174.900 -0.403 0.000 1.146 12 G CA 0.014 44.974 45.100 -0.233 0.000 0.779 12 G HN 0.257 nan 8.290 nan 0.000 0.535 13 F N 1.651 121.602 119.950 0.001 0.000 2.983 13 F HA 0.550 5.077 4.527 0.000 0.000 0.307 13 F C 1.055 176.804 175.800 -0.085 0.000 1.218 13 F CA -0.971 57.000 58.000 -0.049 0.000 1.323 13 F CB 0.831 39.791 39.000 -0.067 0.000 0.989 13 F HN 0.104 nan 8.300 nan 0.000 0.509 14 G N 0.101 108.944 108.800 0.070 0.000 2.816 14 G HA2 0.648 4.608 3.960 0.000 0.000 0.288 14 G HA3 0.648 4.608 3.960 0.000 0.000 0.288 14 G C -2.492 172.411 174.900 0.005 0.000 1.334 14 G CA -1.357 43.767 45.100 0.039 0.000 0.978 14 G HN -0.029 nan 8.290 nan 0.000 0.493 15 P HA 0.291 nan 4.420 nan 0.000 0.271 15 P C -0.536 176.730 177.300 -0.058 0.000 1.216 15 P CA -0.453 62.663 63.100 0.026 0.000 0.776 15 P CB 1.174 32.893 31.700 0.033 0.000 0.881 16 R N 1.829 122.296 120.500 -0.055 0.000 4.113 16 R HA 0.069 4.409 4.340 0.000 0.000 0.179 16 R C 0.813 177.035 176.300 -0.131 0.000 1.781 16 R CA 0.159 56.096 56.100 -0.272 0.000 1.402 16 R CB -0.645 29.565 30.300 -0.151 0.000 1.375 16 R HN 0.482 nan 8.270 nan 0.000 0.786 17 K N -0.448 119.880 120.400 -0.119 0.000 2.280 17 K HA 0.470 4.790 4.320 0.000 0.000 0.234 17 K C -0.493 176.220 176.600 0.189 0.000 1.028 17 K CA -1.033 55.292 56.287 0.063 0.000 0.882 17 K CB 1.432 33.959 32.500 0.046 0.000 1.194 17 K HN -0.012 nan 8.250 nan 0.000 0.458 18 R N 0.866 121.497 120.500 0.218 0.000 2.570 18 R HA 0.023 4.363 4.340 0.000 0.000 0.277 18 R C 0.181 176.640 176.300 0.265 0.000 1.039 18 R CA -0.026 56.265 56.100 0.318 0.000 1.065 18 R CB 0.825 31.257 30.300 0.220 0.000 0.964 18 R HN 0.635 nan 8.270 nan 0.000 0.428 19 S N 1.027 116.892 115.700 0.274 0.000 2.572 19 S HA -0.023 4.447 4.470 0.000 0.000 0.279 19 S C 1.164 175.831 174.600 0.112 0.000 1.341 19 S CA -0.317 57.927 58.200 0.073 0.000 1.043 19 S CB 1.090 64.188 63.200 -0.171 0.000 0.887 19 S HN 0.606 nan 8.310 nan 0.000 0.516 20 T N 3.257 117.841 114.554 0.050 0.000 2.851 20 T HA 0.078 4.428 4.350 0.000 0.000 0.262 20 T C 0.315 175.043 174.700 0.047 0.000 1.043 20 T CA 0.896 63.029 62.100 0.055 0.000 1.140 20 T CB -0.039 68.847 68.868 0.031 0.000 0.872 20 T HN 0.563 nan 8.240 nan 0.000 0.446 21 S N 0.794 116.494 115.700 -0.000 0.000 2.473 21 S HA 0.302 4.772 4.470 0.000 0.000 0.307 21 S C 0.650 175.209 174.600 -0.069 0.000 1.094 21 S CA -0.697 57.496 58.200 -0.012 0.000 1.070 21 S CB 2.371 65.556 63.200 -0.024 0.000 1.019 21 S HN 0.381 nan 8.310 nan 0.000 0.480 22 E N 2.136 122.316 120.200 -0.034 0.000 2.347 22 E HA -0.048 4.302 4.350 0.000 0.000 0.196 22 E C -0.208 176.319 176.600 -0.122 0.000 1.008 22 E CA 0.654 56.995 56.400 -0.098 0.000 0.852 22 E CB 0.281 30.007 29.700 0.044 0.000 0.783 22 E HN 0.495 nan 8.360 nan 0.000 0.505 23 T N 3.426 117.928 114.554 -0.086 0.000 2.728 23 T HA 0.251 4.601 4.350 0.000 0.000 0.296 23 T C -2.497 172.113 174.700 -0.151 0.000 0.940 23 T CA -1.533 60.502 62.100 -0.109 0.000 1.013 23 T CB 1.459 70.294 68.868 -0.056 0.000 0.912 23 T HN 0.045 nan 8.240 nan 0.000 0.484 24 P HA 0.119 nan 4.420 nan 0.000 0.267 24 P C -0.394 176.721 177.300 -0.308 0.000 1.201 24 P CA -0.270 62.648 63.100 -0.304 0.000 0.775 24 P CB 0.493 31.936 31.700 -0.428 0.000 0.854 25 R N 2.536 122.853 120.500 -0.304 0.000 2.545 25 R HA 0.325 4.665 4.340 0.000 0.000 0.289 25 R C -0.435 175.716 176.300 -0.249 0.000 1.327 25 R CA -0.611 55.361 56.100 -0.213 0.000 1.040 25 R CB -0.140 30.111 30.300 -0.081 0.000 1.176 25 R HN 0.452 nan 8.270 nan 0.000 0.518 26 F N 1.942 121.756 119.950 -0.226 0.000 2.629 26 F HA -0.125 4.402 4.527 0.000 0.000 0.369 26 F C 1.897 177.444 175.800 -0.423 0.000 1.125 26 F CA 0.742 58.481 58.000 -0.433 0.000 1.330 26 F CB 0.607 39.079 39.000 -0.880 0.000 1.071 26 F HN 0.553 nan 8.300 nan 0.000 0.595 27 N N -0.922 117.686 118.700 -0.154 0.000 2.184 27 N HA 0.163 4.903 4.740 0.000 0.000 0.206 27 N C -0.597 174.780 175.510 -0.222 0.000 1.151 27 N CA -0.237 52.722 53.050 -0.152 0.000 0.878 27 N CB 0.621 39.058 38.487 -0.084 0.000 1.014 27 N HN 0.291 nan 8.380 nan 0.000 0.512 28 S N -0.166 115.306 115.700 -0.380 0.000 2.540 28 S HA 0.458 4.928 4.470 0.000 0.000 0.275 28 S C -1.835 172.416 174.600 -0.581 0.000 1.123 28 S CA -0.722 57.276 58.200 -0.337 0.000 0.907 28 S CB 1.170 64.269 63.200 -0.169 0.000 1.081 28 S HN 0.304 nan 8.310 nan 0.000 0.476 29 W N 1.522 122.789 121.300 -0.055 0.000 2.864 29 W HA 0.526 5.186 4.660 0.000 0.000 0.343 29 W C -2.438 174.036 176.519 -0.076 0.000 1.109 29 W CA -1.926 55.365 57.345 -0.089 0.000 1.192 29 W CB 0.277 29.703 29.460 -0.057 0.000 1.426 29 W HN 0.441 nan 8.180 nan 0.000 0.529 30 P HA 0.043 nan 4.420 nan 0.000 0.278 30 P C -0.314 177.031 177.300 0.075 0.000 1.270 30 P CA -0.159 62.995 63.100 0.089 0.000 0.800 30 P CB 0.380 32.118 31.700 0.064 0.000 1.142 31 S N -1.010 114.711 115.700 0.035 0.000 2.617 31 S HA 0.305 4.775 4.470 0.000 0.000 0.283 31 S C -0.520 174.081 174.600 0.001 0.000 1.189 31 S CA -0.877 57.334 58.200 0.019 0.000 1.036 31 S CB 0.528 63.734 63.200 0.010 0.000 1.014 31 S HN 0.239 nan 8.310 nan 0.000 0.522 32 D N 2.476 122.871 120.400 -0.008 0.000 2.342 32 D HA 0.257 4.897 4.640 0.000 0.000 0.260 32 D C -0.023 176.262 176.300 -0.024 0.000 1.278 32 D CA 0.215 54.202 54.000 -0.022 0.000 0.910 32 D CB 0.635 41.420 40.800 -0.025 0.000 1.079 32 D HN 0.540 nan 8.370 nan 0.000 0.496 33 D N 1.094 121.475 120.400 -0.032 0.000 3.100 33 D HA 0.122 4.762 4.640 0.000 0.000 0.197 33 D C 1.306 177.580 176.300 -0.043 0.000 1.362 33 D CA -0.235 53.745 54.000 -0.032 0.000 1.477 33 D CB -0.220 40.563 40.800 -0.028 0.000 1.048 33 D HN 0.357 nan 8.370 nan 0.000 0.186 34 G N 0.681 109.450 108.800 -0.052 0.000 2.518 34 G HA2 0.018 3.978 3.960 0.000 0.000 0.284 34 G HA3 0.018 3.978 3.960 0.000 0.000 0.284 34 G C 0.105 174.955 174.900 -0.083 0.000 1.362 34 G CA -0.130 44.931 45.100 -0.064 0.000 1.065 34 G HN 0.203 nan 8.290 nan 0.000 0.561 35 Q N 0.233 119.970 119.800 -0.104 0.000 2.479 35 Q HA 0.110 4.450 4.340 0.000 0.000 0.267 35 Q C -2.098 173.791 176.000 -0.185 0.000 1.071 35 Q CA -0.841 54.875 55.803 -0.144 0.000 0.935 35 Q CB -0.106 28.530 28.738 -0.169 0.000 1.295 35 Q HN 0.219 nan 8.270 nan 0.000 0.476 36 P HA 0.023 nan 4.420 nan 0.000 0.265 36 P C -0.664 176.466 177.300 -0.284 0.000 1.187 36 P CA 0.474 63.440 63.100 -0.223 0.000 0.766 36 P CB 0.500 32.068 31.700 -0.221 0.000 0.820 37 G N 0.688 109.459 108.800 -0.048 0.000 2.667 37 G HA2 0.393 4.353 3.960 0.000 0.000 0.294 37 G HA3 0.393 4.353 3.960 0.000 0.000 0.294 37 G C -1.458 173.440 174.900 -0.004 0.000 1.467 37 G CA -0.522 44.588 45.100 0.017 0.000 0.852 37 G HN 0.309 nan 8.290 nan 0.000 0.521 38 V N 1.167 121.073 119.914 -0.014 0.000 2.508 38 V HA 0.144 4.264 4.120 0.000 0.000 0.281 38 V C 0.795 176.855 176.094 -0.058 0.000 1.041 38 V CA 0.227 62.479 62.300 -0.080 0.000 1.016 38 V CB 1.247 33.001 31.823 -0.116 0.000 0.984 38 V HN 0.766 nan 8.190 nan 0.000 0.478 39 Q N 3.602 123.354 119.800 -0.079 0.000 2.414 39 Q HA 0.465 4.805 4.340 0.000 0.000 0.286 39 Q C 0.614 176.765 176.000 0.252 0.000 0.941 39 Q CA 0.032 55.847 55.803 0.020 0.000 0.951 39 Q CB 0.624 29.369 28.738 0.012 0.000 1.188 39 Q HN 0.974 nan 8.270 nan 0.000 0.418 40 G N 0.246 109.245 108.800 0.333 0.000 2.338 40 G HA2 0.460 4.420 3.960 0.000 0.000 0.295 40 G HA3 0.460 4.420 3.960 0.000 0.000 0.295 40 G C -2.205 173.131 174.900 0.728 0.000 1.461 40 G CA -0.639 44.821 45.100 0.601 0.000 0.817 40 G HN 0.104 nan 8.290 nan 0.000 0.556 41 F N -0.397 119.887 119.950 0.556 0.000 2.744 41 F HA 0.749 5.276 4.527 0.000 0.000 0.311 41 F C -0.425 175.655 175.800 0.466 0.000 1.144 41 F CA 0.137 58.403 58.000 0.443 0.000 0.938 41 F CB 1.518 40.752 39.000 0.390 0.000 1.292 41 F HN 1.226 nan 8.300 nan 0.000 0.444 42 A N 1.422 124.125 122.820 -0.196 0.000 2.389 42 A HA 1.047 5.367 4.320 0.000 0.000 0.293 42 A C -0.536 177.029 177.584 -0.030 0.000 1.186 42 A CA -0.286 51.732 52.037 -0.032 0.000 0.828 42 A CB 1.505 20.386 19.000 -0.197 0.000 1.369 42 A HN 1.733 nan 8.150 nan 0.000 0.446 43 G N -1.984 106.775 108.800 -0.068 0.000 2.489 43 G HA2 0.540 4.500 3.960 0.000 0.000 0.305 43 G HA3 0.540 4.500 3.960 0.000 0.000 0.305 43 G C -2.252 172.453 174.900 -0.326 0.000 1.311 43 G CA -0.433 44.661 45.100 -0.010 0.000 0.813 43 G HN 0.626 nan 8.290 nan 0.000 0.480 44 Y N 0.436 120.800 120.300 0.106 0.000 2.361 44 Y HA 0.531 5.081 4.550 0.000 0.000 0.337 44 Y C 0.561 176.453 175.900 -0.015 0.000 0.965 44 Y CA -0.793 57.346 58.100 0.065 0.000 1.091 44 Y CB 2.334 40.876 38.460 0.136 0.000 1.182 44 Y HN 0.548 nan 8.280 nan 0.000 0.450 45 K N 1.668 122.082 120.400 0.023 0.000 2.448 45 K HA 0.365 4.685 4.320 0.000 0.000 0.278 45 K C 0.246 176.574 176.600 -0.453 0.000 1.009 45 K CA 0.765 56.957 56.287 -0.158 0.000 0.995 45 K CB 0.630 33.043 32.500 -0.145 0.000 0.917 45 K HN 0.923 nan 8.250 nan 0.000 0.481 46 A N 3.251 125.644 122.820 -0.711 0.000 1.964 46 A HA 0.438 4.758 4.320 0.000 0.000 0.198 46 A C 0.666 177.570 177.584 -1.134 0.000 1.599 46 A CA 0.887 52.077 52.037 -1.413 0.000 0.968 46 A CB 0.383 18.722 19.000 -1.102 0.000 1.029 46 A HN 0.879 nan 8.150 nan 0.000 0.508 47 G N -1.438 106.757 108.800 -1.008 0.000 2.360 47 G HA2 0.463 4.423 3.960 0.000 0.000 0.276 47 G HA3 0.463 4.423 3.960 0.000 0.000 0.276 47 G C -1.481 173.061 174.900 -0.596 0.000 1.256 47 G CA -0.379 44.188 45.100 -0.888 0.000 0.890 47 G HN 0.235 nan 8.290 nan 0.000 0.486 48 M N 0.618 119.998 119.600 -0.367 0.000 2.484 48 M HA 0.642 5.122 4.480 0.000 0.000 0.289 48 M C -0.755 175.574 176.300 0.048 0.000 1.206 48 M CA -0.629 54.594 55.300 -0.129 0.000 0.892 48 M CB 2.880 35.436 32.600 -0.073 0.000 1.712 48 M HN 0.920 nan 8.290 nan 0.000 0.462 49 T N -2.086 112.509 114.554 0.068 0.000 2.769 49 T HA 0.586 4.936 4.350 0.000 0.000 0.306 49 T C -1.214 173.561 174.700 0.124 0.000 1.400 49 T CA -1.091 61.085 62.100 0.126 0.000 1.007 49 T CB 1.457 70.356 68.868 0.052 0.000 1.392 49 T HN 0.753 nan 8.240 nan 0.000 0.500 50 H N -0.743 118.313 119.070 -0.023 0.000 2.533 50 H HA 0.862 5.418 4.556 0.000 0.000 0.343 50 H C -1.175 174.113 175.328 -0.066 0.000 1.160 50 H CA -1.358 54.676 56.048 -0.024 0.000 1.218 50 H CB 1.450 31.216 29.762 0.006 0.000 1.566 50 H HN 0.601 nan 8.280 nan 0.000 0.522 51 V N 2.225 122.132 119.914 -0.012 0.000 2.789 51 V HA 0.364 4.484 4.120 0.000 0.000 0.311 51 V C -0.876 175.236 176.094 0.029 0.000 1.073 51 V CA -0.757 61.488 62.300 -0.091 0.000 0.921 51 V CB 1.959 33.744 31.823 -0.064 0.000 1.009 51 V HN 0.660 nan 8.190 nan 0.000 0.426 52 V N 7.396 127.346 119.914 0.061 0.000 2.465 52 V HA 0.531 4.651 4.120 0.000 0.000 0.279 52 V C -0.202 175.942 176.094 0.083 0.000 1.045 52 V CA -0.238 62.134 62.300 0.120 0.000 0.938 52 V CB 1.151 33.089 31.823 0.191 0.000 0.986 52 V HN 0.691 nan 8.190 nan 0.000 0.467 53 L N 4.443 125.707 121.223 0.070 0.000 2.303 53 L HA 0.631 4.971 4.340 0.000 0.000 0.256 53 L C -0.276 176.622 176.870 0.048 0.000 1.034 53 L CA -0.591 54.280 54.840 0.052 0.000 0.832 53 L CB 2.092 44.176 42.059 0.042 0.000 1.403 53 L HN 0.330 nan 8.230 nan 0.000 0.419 54 V N 1.519 121.456 119.914 0.038 0.000 2.383 54 V HA 0.287 4.407 4.120 0.000 0.000 0.275 54 V C 0.282 176.395 176.094 0.031 0.000 1.036 54 V CA -0.889 61.431 62.300 0.033 0.000 0.889 54 V CB 1.198 33.037 31.823 0.028 0.000 0.985 54 V HN 0.711 nan 8.190 nan 0.000 0.459 55 N N 4.206 122.926 118.700 0.032 0.000 2.347 55 N HA -0.115 4.625 4.740 0.000 0.000 0.278 55 N C 0.895 176.423 175.510 0.030 0.000 1.367 55 N CA 0.460 53.530 53.050 0.032 0.000 0.898 55 N CB 0.521 39.026 38.487 0.031 0.000 1.203 55 N HN 0.796 nan 8.380 nan 0.000 0.491 56 D N 2.775 123.194 120.400 0.031 0.000 2.162 56 D HA -0.134 4.506 4.640 0.000 0.000 0.203 56 D C -0.082 176.238 176.300 0.034 0.000 0.967 56 D CA 0.461 54.478 54.000 0.029 0.000 0.840 56 D CB 0.147 40.962 40.800 0.025 0.000 0.972 56 D HN 0.685 nan 8.370 nan 0.000 0.482 57 E N 1.692 121.917 120.200 0.042 0.000 2.606 57 E HA -0.061 4.289 4.350 0.000 0.000 0.248 57 E C -1.518 175.102 176.600 0.034 0.000 1.005 57 E CA -1.003 55.424 56.400 0.045 0.000 0.946 57 E CB 1.123 30.853 29.700 0.050 0.000 0.928 57 E HN 0.158 nan 8.360 nan 0.000 0.494 58 P HA -0.143 nan 4.420 nan 0.000 0.222 58 P C 0.072 177.385 177.300 0.023 0.000 1.147 58 P CA 1.001 64.116 63.100 0.025 0.000 0.790 58 P CB 0.349 32.064 31.700 0.024 0.000 0.780 59 N N -0.584 118.131 118.700 0.025 0.000 2.280 59 N HA 0.024 4.764 4.740 0.000 0.000 0.192 59 N C 0.415 175.938 175.510 0.021 0.000 1.109 59 N CA 0.224 53.286 53.050 0.021 0.000 0.855 59 N CB 0.336 38.835 38.487 0.020 0.000 0.974 59 N HN 0.083 nan 8.380 nan 0.000 0.482 60 S N 1.325 117.038 115.700 0.023 0.000 2.480 60 S HA 0.341 4.811 4.470 0.000 0.000 0.286 60 S C -1.740 172.872 174.600 0.020 0.000 1.180 60 S CA -1.475 56.739 58.200 0.023 0.000 1.075 60 S CB 1.558 64.774 63.200 0.027 0.000 0.996 60 S HN -0.126 nan 8.310 nan 0.000 0.487 61 P HA 0.016 nan 4.420 nan 0.000 0.226 61 P C 0.660 177.970 177.300 0.017 0.000 1.146 61 P CA 0.880 63.989 63.100 0.016 0.000 0.773 61 P CB 0.126 31.835 31.700 0.014 0.000 0.772 62 R N -0.393 120.119 120.500 0.019 0.000 2.290 62 R HA 0.065 4.405 4.340 0.000 0.000 0.197 62 R C 0.636 176.949 176.300 0.022 0.000 0.913 62 R CA -0.144 55.968 56.100 0.021 0.000 1.040 62 R CB -0.227 30.087 30.300 0.023 0.000 0.992 62 R HN 0.336 nan 8.270 nan 0.000 0.500 63 E N 1.055 121.269 120.200 0.022 0.000 3.025 63 E HA -0.157 4.193 4.350 0.000 0.000 0.248 63 E C 0.611 177.224 176.600 0.021 0.000 0.938 63 E CA 0.999 57.413 56.400 0.023 0.000 0.958 63 E CB -0.036 29.677 29.700 0.022 0.000 0.898 63 E HN 0.378 nan 8.360 nan 0.000 0.537 64 G N 3.480 112.293 108.800 0.022 0.000 2.201 64 G HA2 -0.250 3.710 3.960 0.000 0.000 0.212 64 G HA3 -0.250 3.710 3.960 0.000 0.000 0.212 64 G C 0.243 175.156 174.900 0.021 0.000 0.994 64 G CA 0.111 45.223 45.100 0.020 0.000 0.644 64 G HN 0.511 nan 8.290 nan 0.000 0.508 65 M N 0.833 120.447 119.600 0.023 0.000 2.371 65 M HA 0.455 4.935 4.480 0.000 0.000 0.301 65 M C 0.399 176.717 176.300 0.031 0.000 1.173 65 M CA -0.681 54.634 55.300 0.025 0.000 1.020 65 M CB 0.626 33.240 32.600 0.023 0.000 1.490 65 M HN 0.004 nan 8.290 nan 0.000 0.485 66 E N 1.752 121.972 120.200 0.033 0.000 2.404 66 E HA 0.170 4.520 4.350 0.000 0.000 0.261 66 E C -0.984 175.644 176.600 0.047 0.000 1.074 66 E CA 0.320 56.745 56.400 0.043 0.000 0.917 66 E CB 0.834 30.559 29.700 0.042 0.000 0.965 66 E HN 0.467 nan 8.360 nan 0.000 0.433 67 E N 0.406 120.642 120.200 0.059 0.000 2.406 67 E HA 0.146 4.496 4.350 0.000 0.000 0.297 67 E C -1.498 175.149 176.600 0.079 0.000 0.917 67 E CA -0.236 56.200 56.400 0.060 0.000 0.795 67 E CB 1.216 30.946 29.700 0.050 0.000 1.285 67 E HN 0.257 nan 8.360 nan 0.000 0.400 68 T N 2.043 116.650 114.554 0.088 0.000 2.869 68 T HA 0.391 4.741 4.350 0.000 0.000 0.295 68 T C -0.440 174.316 174.700 0.094 0.000 0.987 68 T CA -0.297 61.876 62.100 0.121 0.000 1.109 68 T CB 0.971 69.915 68.868 0.127 0.000 0.932 68 T HN 0.142 nan 8.240 nan 0.000 0.518 69 V N 5.989 125.968 119.914 0.108 0.000 2.733 69 V HA 0.368 4.488 4.120 0.000 0.000 0.306 69 V C -2.475 173.674 176.094 0.092 0.000 1.084 69 V CA -2.171 60.177 62.300 0.080 0.000 0.905 69 V CB 2.313 34.173 31.823 0.061 0.000 1.010 69 V HN 0.665 nan 8.190 nan 0.000 0.424 70 P HA 0.380 nan 4.420 nan 0.000 0.276 70 P C -1.155 176.170 177.300 0.041 0.000 1.230 70 P CA -0.058 63.079 63.100 0.062 0.000 0.776 70 P CB 0.939 32.657 31.700 0.030 0.000 0.888 71 V N 2.922 122.854 119.914 0.032 0.000 2.841 71 V HA 0.380 4.500 4.120 0.000 0.000 0.310 71 V C -0.123 175.953 176.094 -0.029 0.000 1.090 71 V CA -0.441 61.863 62.300 0.006 0.000 0.930 71 V CB 2.521 34.346 31.823 0.003 0.000 1.014 71 V HN 0.403 nan 8.190 nan 0.000 0.425 72 T N 3.461 117.990 114.554 -0.042 0.000 2.767 72 T HA 0.506 4.856 4.350 0.000 0.000 0.284 72 T C -0.246 174.394 174.700 -0.101 0.000 0.973 72 T CA -0.291 61.750 62.100 -0.098 0.000 0.996 72 T CB 1.407 70.223 68.868 -0.086 0.000 0.927 72 T HN 0.385 nan 8.240 nan 0.000 0.456 73 V N 5.574 125.362 119.914 -0.209 0.000 2.461 73 V HA 0.441 4.561 4.120 0.000 0.000 0.275 73 V C 0.075 176.072 176.094 -0.163 0.000 1.047 73 V CA -0.482 61.709 62.300 -0.183 0.000 0.955 73 V CB 0.603 32.263 31.823 -0.272 0.000 0.988 73 V HN 0.767 nan 8.190 nan 0.000 0.471 74 I N 3.997 124.573 120.570 0.009 0.000 2.466 74 I HA 0.366 4.536 4.170 0.000 0.000 0.289 74 I C 0.074 176.301 176.117 0.185 0.000 1.026 74 I CA -0.531 60.817 61.300 0.080 0.000 1.078 74 I CB 2.117 40.243 38.000 0.210 0.000 1.249 74 I HN 0.591 nan 8.210 nan 0.000 0.429 75 E N 4.790 125.114 120.200 0.206 0.000 2.180 75 E HA 0.150 4.500 4.350 0.000 0.000 0.283 75 E C -0.137 176.641 176.600 0.297 0.000 1.061 75 E CA -0.064 56.506 56.400 0.282 0.000 0.861 75 E CB 0.801 30.693 29.700 0.319 0.000 1.056 75 E HN 0.551 nan 8.360 nan 0.000 0.407 76 T N 0.747 115.462 114.554 0.268 0.000 3.377 76 T HA 0.312 4.662 4.350 0.000 0.000 0.270 76 T C -2.478 172.420 174.700 0.329 0.000 1.586 76 T CA -2.057 60.230 62.100 0.310 0.000 1.487 76 T CB 0.200 69.222 68.868 0.256 0.000 0.994 76 T HN 0.097 nan 8.240 nan 0.000 0.689 77 P HA 0.239 nan 4.420 nan 0.000 0.272 77 P C -2.462 174.998 177.300 0.266 0.000 1.248 77 P CA -1.059 62.166 63.100 0.209 0.000 0.799 77 P CB -0.370 31.432 31.700 0.170 0.000 0.997 78 P HA 0.197 nan 4.420 nan 0.000 0.272 78 P C -0.271 177.019 177.300 -0.017 0.000 1.230 78 P CA 0.496 63.698 63.100 0.170 0.000 0.788 78 P CB 0.403 32.140 31.700 0.062 0.000 0.949 79 M N 1.088 120.533 119.600 -0.258 0.000 2.821 79 M HA 0.529 5.009 4.480 0.000 0.000 0.294 79 M C -0.076 175.932 176.300 -0.487 0.000 1.195 79 M CA -0.702 54.316 55.300 -0.469 0.000 0.784 79 M CB 1.901 34.142 32.600 -0.598 0.000 1.755 79 M HN 0.109 nan 8.290 nan 0.000 0.477 80 R N 0.240 120.539 120.500 -0.335 0.000 2.569 80 R HA 0.461 4.801 4.340 0.000 0.000 0.293 80 R C -1.237 175.096 176.300 0.055 0.000 1.186 80 R CA -0.466 55.580 56.100 -0.091 0.000 0.956 80 R CB 1.689 31.891 30.300 -0.163 0.000 1.196 80 R HN 0.801 nan 8.270 nan 0.000 0.444 81 A N 2.695 125.646 122.820 0.219 0.000 2.476 81 A HA 0.176 4.496 4.320 0.000 0.000 0.275 81 A C 0.970 178.549 177.584 -0.009 0.000 1.133 81 A CA -0.174 51.882 52.037 0.032 0.000 0.797 81 A CB 0.231 19.170 19.000 -0.103 0.000 1.081 81 A HN 0.553 nan 8.150 nan 0.000 0.510 82 V N 1.643 121.542 119.914 -0.025 0.000 3.647 82 V HA 0.448 4.568 4.120 0.000 0.000 0.279 82 V C 0.938 176.835 176.094 -0.329 0.000 1.314 82 V CA 1.221 63.518 62.300 -0.006 0.000 1.125 82 V CB -1.401 30.584 31.823 0.271 0.000 0.907 82 V HN 1.205 nan 8.190 nan 0.000 0.434 83 A N 0.214 122.756 122.820 -0.464 0.000 2.567 83 A HA 0.658 4.978 4.320 0.000 0.000 0.291 83 A C -1.992 175.343 177.584 -0.415 0.000 1.048 83 A CA -0.334 51.296 52.037 -0.679 0.000 0.661 83 A CB 1.507 19.525 19.000 -1.636 0.000 1.288 83 A HN -0.005 nan 8.150 nan 0.000 0.424 84 L N 1.831 122.858 121.223 -0.326 0.000 2.345 84 L HA 0.596 4.936 4.340 0.000 0.000 0.274 84 L C 0.028 176.791 176.870 -0.178 0.000 0.999 84 L CA -0.263 54.455 54.840 -0.203 0.000 0.849 84 L CB 0.830 42.809 42.059 -0.133 0.000 1.220 84 L HN 0.978 nan 8.230 nan 0.000 0.422 85 R N 4.179 124.571 120.500 -0.179 0.000 2.457 85 R HA 0.793 5.133 4.340 0.000 0.000 0.284 85 R C -1.069 175.118 176.300 -0.189 0.000 1.024 85 R CA -0.205 55.780 56.100 -0.192 0.000 1.025 85 R CB 1.506 31.672 30.300 -0.224 0.000 1.063 85 R HN 0.765 nan 8.270 nan 0.000 0.493 86 A N 3.608 126.285 122.820 -0.239 0.000 2.374 86 A HA 0.503 4.823 4.320 0.000 0.000 0.305 86 A C -1.794 175.640 177.584 -0.251 0.000 1.053 86 A CA -0.633 51.309 52.037 -0.157 0.000 0.726 86 A CB 0.897 19.864 19.000 -0.056 0.000 1.229 86 A HN 0.700 nan 8.150 nan 0.000 0.431 87 Y N 0.572 120.875 120.300 0.005 0.000 2.496 87 Y HA 0.523 5.073 4.550 0.000 0.000 0.331 87 Y C 0.679 176.589 175.900 0.016 0.000 1.140 87 Y CA -0.400 57.712 58.100 0.019 0.000 1.166 87 Y CB 1.636 40.110 38.460 0.023 0.000 1.249 87 Y HN 0.770 nan 8.280 nan 0.000 0.479 88 E N 0.480 120.795 120.200 0.190 0.000 2.210 88 E HA 0.317 4.667 4.350 0.000 0.000 0.266 88 E C -1.663 175.005 176.600 0.113 0.000 0.883 88 E CA -1.072 55.398 56.400 0.117 0.000 0.761 88 E CB 1.295 31.047 29.700 0.086 0.000 1.156 88 E HN 0.378 nan 8.360 nan 0.000 0.412 89 D N 3.270 123.715 120.400 0.076 0.000 2.417 89 D HA 0.103 4.743 4.640 0.000 0.000 0.250 89 D C -0.064 176.270 176.300 0.058 0.000 1.166 89 D CA 0.560 54.594 54.000 0.056 0.000 0.881 89 D CB 1.354 42.171 40.800 0.028 0.000 1.164 89 D HN 0.631 nan 8.370 nan 0.000 0.467 90 T N -1.070 113.523 114.554 0.065 0.000 2.887 90 T HA 0.468 4.818 4.350 0.000 0.000 0.292 90 T C -2.381 172.313 174.700 -0.010 0.000 1.087 90 T CA -1.869 60.274 62.100 0.071 0.000 1.009 90 T CB 1.949 70.918 68.868 0.168 0.000 1.203 90 T HN -0.156 nan 8.240 nan 0.000 0.518 91 P HA 0.130 nan 4.420 nan 0.000 0.236 91 P C -0.489 176.365 177.300 -0.742 0.000 1.172 91 P CA 0.706 63.553 63.100 -0.421 0.000 0.759 91 P CB -0.374 31.013 31.700 -0.522 0.000 0.843 92 Y N -1.992 118.321 120.300 0.023 0.000 2.707 92 Y HA 0.455 5.005 4.550 0.000 0.000 0.249 92 Y C 1.458 177.372 175.900 0.023 0.000 1.166 92 Y CA -0.009 58.105 58.100 0.023 0.000 1.184 92 Y CB 0.399 38.875 38.460 0.027 0.000 1.240 92 Y HN -0.057 nan 8.280 nan 0.000 0.547 93 G N 0.662 109.510 108.800 0.080 0.000 2.627 93 G HA2 -0.178 3.782 3.960 0.000 0.000 0.214 93 G HA3 -0.178 3.782 3.960 0.000 0.000 0.214 93 G C -0.843 174.106 174.900 0.082 0.000 1.331 93 G CA -1.103 44.034 45.100 0.062 0.000 0.891 93 G HN 0.120 nan 8.290 nan 0.000 0.539 94 Q N 0.144 119.974 119.800 0.050 0.000 2.327 94 Q HA 0.559 4.899 4.340 0.000 0.000 0.254 94 Q C 0.372 176.475 176.000 0.172 0.000 0.952 94 Q CA 0.219 56.065 55.803 0.073 0.000 0.884 94 Q CB 0.922 29.610 28.738 -0.084 0.000 1.224 94 Q HN 0.495 nan 8.270 nan 0.000 0.422 95 R N 2.409 123.081 120.500 0.287 0.000 2.621 95 R HA 0.387 4.727 4.340 0.000 0.000 0.284 95 R C -2.722 173.771 176.300 0.322 0.000 0.998 95 R CA -2.255 54.026 56.100 0.301 0.000 0.895 95 R CB 1.778 32.183 30.300 0.175 0.000 1.195 95 R HN 0.388 nan 8.270 nan 0.000 0.450 96 P HA -0.003 nan 4.420 nan 0.000 0.264 96 P C 0.107 177.355 177.300 -0.087 0.000 1.193 96 P CA 0.196 63.162 63.100 -0.222 0.000 0.763 96 P CB 0.770 32.362 31.700 -0.181 0.000 0.810 97 L N 2.147 123.298 121.223 -0.121 0.000 2.187 97 L HA 0.150 4.490 4.340 0.000 0.000 0.197 97 L C 0.507 177.366 176.870 -0.018 0.000 1.090 97 L CA 1.487 56.308 54.840 -0.031 0.000 0.781 97 L CB 0.245 42.298 42.059 -0.009 0.000 0.956 97 L HN 0.409 nan 8.230 nan 0.000 0.463 98 T N -1.489 113.045 114.554 -0.033 0.000 2.711 98 T HA 0.383 4.733 4.350 0.000 0.000 0.302 98 T C -1.618 173.095 174.700 0.022 0.000 1.373 98 T CA -0.715 61.402 62.100 0.028 0.000 1.000 98 T CB 2.434 71.340 68.868 0.064 0.000 1.483 98 T HN 0.022 nan 8.240 nan 0.000 0.499 99 E N 0.034 120.307 120.200 0.122 0.000 2.356 99 E HA 0.633 4.983 4.350 0.000 0.000 0.275 99 E C -1.590 175.152 176.600 0.237 0.000 0.904 99 E CA -0.864 55.594 56.400 0.097 0.000 0.757 99 E CB 2.689 32.472 29.700 0.140 0.000 1.232 99 E HN 0.233 nan 8.360 nan 0.000 0.442 100 V N 2.338 122.302 119.914 0.083 0.000 2.350 100 V HA 0.340 4.460 4.120 0.000 0.000 0.285 100 V C -0.982 175.140 176.094 0.047 0.000 1.014 100 V CA -0.711 61.726 62.300 0.229 0.000 0.831 100 V CB 0.075 31.956 31.823 0.098 0.000 1.000 100 V HN 0.589 nan 8.190 nan 0.000 0.433 101 W N 2.801 124.169 121.300 0.113 0.000 2.353 101 W HA 0.693 5.353 4.660 0.000 0.000 0.377 101 W C 1.075 177.667 176.519 0.121 0.000 1.375 101 W CA -0.187 57.191 57.345 0.055 0.000 1.503 101 W CB 1.082 30.486 29.460 -0.093 0.000 1.345 101 W HN 0.626 nan 8.180 nan 0.000 0.683 102 T N -3.105 111.640 114.554 0.319 0.000 2.769 102 T HA 0.397 4.747 4.350 0.000 0.000 0.258 102 T C -0.101 174.526 174.700 -0.122 0.000 1.008 102 T CA -0.217 61.904 62.100 0.036 0.000 1.021 102 T CB 1.043 69.837 68.868 -0.122 0.000 1.788 102 T HN 0.399 nan 8.240 nan 0.000 0.577 103 D N -0.690 119.466 120.400 -0.407 0.000 2.212 103 D HA 0.119 4.759 4.640 0.000 0.000 0.311 103 D C -0.137 175.745 176.300 -0.697 0.000 1.091 103 D CA 0.004 53.749 54.000 -0.425 0.000 0.910 103 D CB 0.345 41.086 40.800 -0.098 0.000 1.707 103 D HN 0.612 nan 8.370 nan 0.000 0.522 104 E N 1.046 120.947 120.200 -0.498 0.000 2.104 104 E HA 0.253 4.603 4.350 0.000 0.000 0.278 104 E C -0.734 175.646 176.600 -0.368 0.000 1.127 104 E CA 0.181 56.406 56.400 -0.293 0.000 0.897 104 E CB 0.332 29.956 29.700 -0.126 0.000 1.043 104 E HN 0.053 nan 8.360 nan 0.000 0.410 105 F N 0.963 120.987 119.950 0.124 0.000 2.507 105 F HA 0.173 4.700 4.527 0.000 0.000 0.327 105 F C 0.852 176.749 175.800 0.161 0.000 1.068 105 F CA -1.171 56.927 58.000 0.164 0.000 0.965 105 F CB 1.069 40.150 39.000 0.135 0.000 1.192 105 F HN 0.435 nan 8.300 nan 0.000 0.476 106 H N 1.461 120.726 119.070 0.326 0.000 2.886 106 H HA -0.006 4.550 4.556 0.000 0.000 0.329 106 H C 1.288 176.701 175.328 0.141 0.000 1.044 106 H CA 0.527 56.701 56.048 0.210 0.000 1.456 106 H CB 1.493 31.401 29.762 0.244 0.000 1.464 106 H HN 0.825 nan 8.280 nan 0.000 0.573 107 S N 3.065 118.660 115.700 -0.175 0.000 2.448 107 S HA -0.223 4.247 4.470 0.000 0.000 0.247 107 S C 0.830 175.499 174.600 0.115 0.000 1.033 107 S CA 1.919 60.092 58.200 -0.045 0.000 1.003 107 S CB -0.087 63.022 63.200 -0.152 0.000 0.786 107 S HN 0.823 nan 8.310 nan 0.000 0.495 108 E N -0.461 119.971 120.200 0.386 0.000 2.660 108 E HA 0.310 4.660 4.350 0.000 0.000 0.216 108 E C 0.915 177.572 176.600 0.095 0.000 0.986 108 E CA -0.180 56.358 56.400 0.230 0.000 1.037 108 E CB 0.289 30.125 29.700 0.228 0.000 1.041 108 E HN 0.357 nan 8.360 nan 0.000 0.480 109 L N 2.244 123.514 121.223 0.077 0.000 2.450 109 L HA -0.126 4.214 4.340 0.000 0.000 0.224 109 L C 1.635 178.450 176.870 -0.093 0.000 1.149 109 L CA 1.583 56.353 54.840 -0.116 0.000 0.816 109 L CB -0.132 41.852 42.059 -0.124 0.000 0.932 109 L HN 0.138 nan 8.230 nan 0.000 0.449 110 D N -1.429 118.940 120.400 -0.052 0.000 2.347 110 D HA -0.193 4.447 4.640 0.000 0.000 0.215 110 D C 1.851 178.121 176.300 -0.051 0.000 0.976 110 D CA 0.403 54.360 54.000 -0.072 0.000 0.884 110 D CB -0.279 40.487 40.800 -0.057 0.000 0.915 110 D HN 0.376 nan 8.370 nan 0.000 0.526 111 R N -0.185 120.295 120.500 -0.033 0.000 2.280 111 R HA 0.037 4.377 4.340 0.000 0.000 0.207 111 R C 1.040 177.322 176.300 -0.029 0.000 1.043 111 R CA 1.146 57.232 56.100 -0.024 0.000 1.006 111 R CB 0.205 30.498 30.300 -0.011 0.000 0.885 111 R HN 0.200 nan 8.270 nan 0.000 0.467 112 T N -1.129 113.399 114.554 -0.043 0.000 2.980 112 T HA 0.275 4.625 4.350 0.000 0.000 0.252 112 T C 0.250 174.926 174.700 -0.040 0.000 0.962 112 T CA -0.020 62.060 62.100 -0.033 0.000 0.932 112 T CB 0.621 69.474 68.868 -0.027 0.000 1.188 112 T HN -0.081 nan 8.240 nan 0.000 0.500 113 L N 0.816 121.997 121.223 -0.069 0.000 2.279 113 L HA 0.601 4.941 4.340 0.000 0.000 0.262 113 L C -0.930 175.858 176.870 -0.136 0.000 1.019 113 L CA -1.141 53.643 54.840 -0.093 0.000 0.823 113 L CB 1.440 43.437 42.059 -0.103 0.000 1.358 113 L HN -0.139 nan 8.230 nan 0.000 0.432 114 D N 1.477 121.778 120.400 -0.166 0.000 2.557 114 D HA 0.224 4.864 4.640 0.000 0.000 0.236 114 D C -0.261 175.861 176.300 -0.296 0.000 1.154 114 D CA -0.129 53.760 54.000 -0.185 0.000 0.985 114 D CB 0.957 41.666 40.800 -0.152 0.000 1.010 114 D HN 0.060 nan 8.370 nan 0.000 0.516 115 V N 2.820 122.521 119.914 -0.356 0.000 2.790 115 V HA -0.077 4.043 4.120 0.000 0.000 0.304 115 V C -1.776 173.995 176.094 -0.537 0.000 1.142 115 V CA -0.604 61.338 62.300 -0.598 0.000 1.282 115 V CB -0.344 31.082 31.823 -0.663 0.000 0.877 115 V HN 0.305 nan 8.190 nan 0.000 0.504 116 P HA 0.231 nan 4.420 nan 0.000 0.276 116 P C 0.316 177.545 177.300 -0.118 0.000 1.243 116 P CA -0.064 62.807 63.100 -0.382 0.000 0.768 116 P CB 0.613 32.027 31.700 -0.478 0.000 0.856 117 E N 0.875 121.035 120.200 -0.065 0.000 2.389 117 E HA 0.053 4.403 4.350 0.000 0.000 0.199 117 E C -0.366 176.265 176.600 0.052 0.000 0.978 117 E CA 0.418 56.829 56.400 0.018 0.000 0.912 117 E CB 0.425 30.119 29.700 -0.011 0.000 0.907 117 E HN 0.511 nan 8.360 nan 0.000 0.494 118 D N 0.182 120.605 120.400 0.038 0.000 2.478 118 D HA 0.190 4.830 4.640 0.000 0.000 0.240 118 D C -1.336 175.030 176.300 0.110 0.000 1.364 118 D CA -0.275 53.763 54.000 0.063 0.000 0.987 118 D CB 1.354 42.171 40.800 0.030 0.000 1.328 118 D HN 0.032 nan 8.370 nan 0.000 0.584 119 H N 0.299 119.385 119.070 0.026 0.000 2.895 119 H HA 0.319 4.875 4.556 0.000 0.000 0.373 119 H C -1.574 173.791 175.328 0.062 0.000 1.174 119 H CA -0.582 55.490 56.048 0.039 0.000 1.144 119 H CB 2.059 31.864 29.762 0.073 0.000 1.793 119 H HN 0.037 nan 8.280 nan 0.000 0.551 120 D N 4.418 124.458 120.400 -0.600 0.000 2.479 120 D HA 0.214 4.854 4.640 0.000 0.000 0.247 120 D C -1.909 174.070 176.300 -0.535 0.000 1.119 120 D CA -2.073 51.688 54.000 -0.399 0.000 0.922 120 D CB 1.280 41.953 40.800 -0.212 0.000 1.014 120 D HN 0.401 nan 8.370 nan 0.000 0.510 121 P HA -0.126 nan 4.420 nan 0.000 0.217 121 P C 0.267 177.545 177.300 -0.037 0.000 1.148 121 P CA 1.227 64.287 63.100 -0.066 0.000 0.834 121 P CB 0.452 32.191 31.700 0.066 0.000 0.783 122 D N -1.279 119.088 120.400 -0.055 0.000 2.240 122 D HA 0.025 4.665 4.640 0.000 0.000 0.206 122 D C 2.014 178.296 176.300 -0.030 0.000 0.963 122 D CA 0.815 54.799 54.000 -0.027 0.000 0.863 122 D CB -0.708 40.080 40.800 -0.021 0.000 0.973 122 D HN 0.023 nan 8.370 nan 0.000 0.501 123 A N 1.273 124.057 122.820 -0.058 0.000 1.883 123 A HA -0.050 4.270 4.320 0.000 0.000 0.217 123 A C 2.257 179.833 177.584 -0.013 0.000 1.186 123 A CA 2.021 54.035 52.037 -0.039 0.000 0.624 123 A CB -0.993 17.972 19.000 -0.058 0.000 0.822 123 A HN 0.244 nan 8.150 nan 0.000 0.444 124 A N -0.516 122.297 122.820 -0.011 0.000 1.835 124 A HA -0.201 4.119 4.320 0.000 0.000 0.215 124 A C 2.017 179.626 177.584 0.040 0.000 1.199 124 A CA 1.810 53.876 52.037 0.048 0.000 0.615 124 A CB -0.838 18.241 19.000 0.132 0.000 0.838 124 A HN 0.623 nan 8.150 nan 0.000 0.444 125 E N -0.453 119.769 120.200 0.037 0.000 2.187 125 E HA -0.297 4.053 4.350 0.000 0.000 0.199 125 E C 1.978 178.592 176.600 0.023 0.000 1.004 125 E CA 1.685 58.102 56.400 0.030 0.000 0.813 125 E CB -0.101 29.613 29.700 0.023 0.000 0.736 125 E HN 0.776 nan 8.360 nan 0.000 0.468 126 E N 0.205 120.414 120.200 0.016 0.000 2.016 126 E HA -0.252 4.098 4.350 0.000 0.000 0.190 126 E C 2.195 178.808 176.600 0.022 0.000 0.985 126 E CA 1.112 57.520 56.400 0.013 0.000 0.802 126 E CB -0.127 29.577 29.700 0.006 0.000 0.762 126 E HN 0.247 nan 8.360 nan 0.000 0.448 127 Q N 0.422 120.236 119.800 0.024 0.000 2.217 127 Q HA -0.205 4.135 4.340 0.000 0.000 0.209 127 Q C 2.115 178.137 176.000 0.038 0.000 0.988 127 Q CA 1.772 57.593 55.803 0.029 0.000 0.878 127 Q CB -0.129 28.628 28.738 0.031 0.000 0.909 127 Q HN 0.422 nan 8.270 nan 0.000 0.424 128 I N -0.245 120.349 120.570 0.040 0.000 2.252 128 I HA -0.275 3.895 4.170 0.000 0.000 0.245 128 I C 2.446 178.608 176.117 0.075 0.000 1.102 128 I CA 1.151 62.480 61.300 0.049 0.000 1.385 128 I CB -0.260 37.764 38.000 0.041 0.000 1.064 128 I HN 0.208 nan 8.210 nan 0.000 0.414 129 R N 0.711 121.249 120.500 0.063 0.000 2.075 129 R HA -0.138 4.202 4.340 0.000 0.000 0.232 129 R C 1.859 178.194 176.300 0.058 0.000 1.126 129 R CA 1.449 57.588 56.100 0.065 0.000 0.963 129 R CB -0.370 29.943 30.300 0.022 0.000 0.858 129 R HN 0.406 nan 8.270 nan 0.000 0.435 130 D N 0.833 121.258 120.400 0.041 0.000 2.182 130 D HA -0.144 4.496 4.640 0.000 0.000 0.201 130 D C 1.787 178.122 176.300 0.058 0.000 0.986 130 D CA 1.361 55.382 54.000 0.036 0.000 0.847 130 D CB -0.088 40.729 40.800 0.028 0.000 0.942 130 D HN 0.252 nan 8.370 nan 0.000 0.467 131 A N 1.146 124.009 122.820 0.072 0.000 1.858 131 A HA -0.236 4.084 4.320 0.000 0.000 0.216 131 A C 2.125 179.785 177.584 0.126 0.000 1.190 131 A CA 1.643 53.728 52.037 0.080 0.000 0.617 131 A CB -0.892 18.148 19.000 0.068 0.000 0.827 131 A HN 0.239 nan 8.150 nan 0.000 0.443 132 H N 0.391 119.471 119.070 0.016 0.000 2.352 132 H HA -0.114 4.442 4.556 0.000 0.000 0.299 132 H C 1.867 177.202 175.328 0.012 0.000 1.097 132 H CA 2.079 58.135 56.048 0.014 0.000 1.311 132 H CB -0.369 29.399 29.762 0.011 0.000 1.377 132 H HN 0.653 nan 8.280 nan 0.000 0.504 133 E N -0.187 120.099 120.200 0.143 0.000 2.085 133 E HA -0.136 4.214 4.350 0.000 0.000 0.194 133 E C 2.246 178.893 176.600 0.079 0.000 0.994 133 E CA 0.972 57.399 56.400 0.045 0.000 0.801 133 E CB -0.131 29.568 29.700 -0.003 0.000 0.743 133 E HN 0.559 nan 8.360 nan 0.000 0.453 134 A N 0.267 123.136 122.820 0.081 0.000 2.119 134 A HA 0.121 4.441 4.320 0.000 0.000 0.217 134 A C 1.730 179.356 177.584 0.069 0.000 1.153 134 A CA 0.977 53.051 52.037 0.062 0.000 0.692 134 A CB -0.388 18.642 19.000 0.051 0.000 0.799 134 A HN 0.354 nan 8.150 nan 0.000 0.458 135 G N -0.695 108.166 108.800 0.101 0.000 2.182 135 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 135 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 135 G C 0.082 175.003 174.900 0.035 0.000 1.042 135 G CA 0.455 45.599 45.100 0.073 0.000 0.775 135 G HN 0.485 nan 8.290 nan 0.000 0.501 136 D N -0.914 119.509 120.400 0.038 0.000 2.441 136 D HA 0.097 4.737 4.640 0.000 0.000 0.210 136 D C 1.224 177.539 176.300 0.025 0.000 1.102 136 D CA -0.369 53.650 54.000 0.032 0.000 0.840 136 D CB 0.554 41.380 40.800 0.044 0.000 0.990 136 D HN 0.407 nan 8.370 nan 0.000 0.505 137 L N 2.424 123.648 121.223 0.001 0.000 2.638 137 L HA 0.251 4.591 4.340 0.000 0.000 0.273 137 L C 0.759 177.616 176.870 -0.022 0.000 1.147 137 L CA 0.176 55.005 54.840 -0.018 0.000 0.941 137 L CB 0.230 42.236 42.059 -0.089 0.000 1.251 137 L HN -0.123 nan 8.230 nan 0.000 0.479 138 G N 3.856 112.681 108.800 0.042 0.000 2.580 138 G HA2 0.239 4.199 3.960 0.000 0.000 0.278 138 G HA3 0.239 4.199 3.960 0.000 0.000 0.278 138 G C -0.478 174.454 174.900 0.054 0.000 1.212 138 G CA -0.196 44.935 45.100 0.051 0.000 0.939 138 G HN 0.852 nan 8.290 nan 0.000 0.513 139 D N -1.123 119.290 120.400 0.023 0.000 2.371 139 D HA -0.056 4.584 4.640 0.000 0.000 0.231 139 D C -0.170 176.173 176.300 0.071 0.000 1.283 139 D CA 0.569 54.572 54.000 0.005 0.000 0.884 139 D CB 0.323 41.098 40.800 -0.042 0.000 1.235 139 D HN 0.192 nan 8.370 nan 0.000 0.503 140 L N -0.299 120.926 121.223 0.003 0.000 2.385 140 L HA 0.574 4.914 4.340 0.000 0.000 0.273 140 L C 0.356 177.189 176.870 -0.063 0.000 0.990 140 L CA -0.873 53.967 54.840 0.001 0.000 0.821 140 L CB 1.856 43.895 42.059 -0.033 0.000 1.279 140 L HN 0.315 nan 8.230 nan 0.000 0.412 141 R N 3.077 123.556 120.500 -0.035 0.000 2.837 141 R HA 0.767 5.107 4.340 0.000 0.000 0.271 141 R C -1.466 174.768 176.300 -0.111 0.000 0.993 141 R CA -0.967 55.069 56.100 -0.108 0.000 0.931 141 R CB 2.496 32.765 30.300 -0.052 0.000 1.206 141 R HN 0.438 nan 8.270 nan 0.000 0.474 142 L N 2.639 123.778 121.223 -0.140 0.000 2.296 142 L HA 0.457 4.797 4.340 0.000 0.000 0.286 142 L C -0.103 176.701 176.870 -0.109 0.000 1.023 142 L CA -1.033 53.717 54.840 -0.151 0.000 0.812 142 L CB 1.312 43.266 42.059 -0.176 0.000 1.223 142 L HN 0.366 nan 8.230 nan 0.000 0.421 143 I N 2.652 123.126 120.570 -0.160 0.000 2.505 143 I HA 0.121 4.291 4.170 0.000 0.000 0.287 143 I C 0.356 176.442 176.117 -0.052 0.000 1.104 143 I CA 0.625 61.860 61.300 -0.108 0.000 1.387 143 I CB 0.335 38.191 38.000 -0.241 0.000 1.404 143 I HN 0.635 nan 8.210 nan 0.000 0.528 144 T N 6.495 121.072 114.554 0.039 0.000 2.908 144 T HA 0.554 4.904 4.350 0.000 0.000 0.290 144 T C -0.212 174.564 174.700 0.127 0.000 1.034 144 T CA -0.564 61.581 62.100 0.075 0.000 1.010 144 T CB 2.351 71.278 68.868 0.099 0.000 1.068 144 T HN 0.688 nan 8.240 nan 0.000 0.481 145 H N -0.623 118.486 119.070 0.065 0.000 2.941 145 H HA 0.758 5.314 4.556 0.000 0.000 0.344 145 H C -0.999 174.325 175.328 -0.007 0.000 1.235 145 H CA -0.882 55.187 56.048 0.035 0.000 1.149 145 H CB 1.391 31.183 29.762 0.051 0.000 1.885 145 H HN 0.706 nan 8.280 nan 0.000 0.558 146 T N -1.457 113.215 114.554 0.197 0.000 2.949 146 T HA 0.485 4.835 4.350 0.000 0.000 0.287 146 T C -0.219 174.600 174.700 0.197 0.000 1.034 146 T CA -0.846 61.313 62.100 0.099 0.000 1.018 146 T CB 1.452 70.401 68.868 0.136 0.000 1.135 146 T HN 0.344 nan 8.240 nan 0.000 0.532 147 V N 2.724 122.698 119.914 0.100 0.000 2.233 147 V HA 0.278 4.398 4.120 0.000 0.000 0.261 147 V C -1.804 174.317 176.094 0.045 0.000 1.076 147 V CA -1.578 60.744 62.300 0.037 0.000 1.001 147 V CB 0.263 32.133 31.823 0.078 0.000 1.206 147 V HN 0.731 nan 8.190 nan 0.000 0.468 148 P HA -0.160 nan 4.420 nan 0.000 0.218 148 P C 1.303 178.543 177.300 -0.100 0.000 1.146 148 P CA 1.174 64.186 63.100 -0.148 0.000 0.813 148 P CB 0.375 31.992 31.700 -0.138 0.000 0.778 149 D N -0.945 119.446 120.400 -0.014 0.000 2.178 149 D HA -0.102 4.538 4.640 0.000 0.000 0.201 149 D C 1.930 178.255 176.300 0.042 0.000 0.980 149 D CA 1.176 55.196 54.000 0.033 0.000 0.842 149 D CB -0.521 40.355 40.800 0.127 0.000 0.948 149 D HN 0.001 nan 8.370 nan 0.000 0.472 150 A N -0.254 122.603 122.820 0.061 0.000 1.969 150 A HA -0.030 4.290 4.320 0.000 0.000 0.218 150 A C 1.105 178.716 177.584 0.046 0.000 1.169 150 A CA 0.583 52.663 52.037 0.072 0.000 0.635 150 A CB -0.030 19.028 19.000 0.097 0.000 0.810 150 A HN 0.093 nan 8.150 nan 0.000 0.445 151 V N 1.024 120.941 119.914 0.003 0.000 2.348 151 V HA 0.167 4.287 4.120 0.000 0.000 0.270 151 V C -1.679 174.372 176.094 -0.071 0.000 1.037 151 V CA -0.952 61.339 62.300 -0.015 0.000 0.872 151 V CB 1.099 32.889 31.823 -0.055 0.000 1.002 151 V HN 0.221 nan 8.190 nan 0.000 0.464 152 P HA -0.073 nan 4.420 nan 0.000 0.216 152 P C 1.676 178.879 177.300 -0.161 0.000 1.153 152 P CA 1.102 64.154 63.100 -0.080 0.000 0.848 152 P CB 0.264 31.937 31.700 -0.046 0.000 0.787 153 S N -1.123 114.416 115.700 -0.269 0.000 2.447 153 S HA -0.012 4.458 4.470 0.000 0.000 0.233 153 S C 0.898 175.235 174.600 -0.438 0.000 1.006 153 S CA 0.552 58.436 58.200 -0.527 0.000 0.957 153 S CB -0.502 61.918 63.200 -1.300 0.000 0.773 153 S HN -0.061 nan 8.310 nan 0.000 0.507 154 V N 3.328 123.065 119.914 -0.294 0.000 2.364 154 V HA 0.189 4.309 4.120 0.000 0.000 0.272 154 V C -1.601 174.391 176.094 -0.171 0.000 1.036 154 V CA -1.556 60.610 62.300 -0.223 0.000 0.880 154 V CB 1.099 32.708 31.823 -0.357 0.000 0.991 154 V HN 0.124 nan 8.190 nan 0.000 0.460 155 P HA -0.113 nan 4.420 nan 0.000 0.215 155 P C 0.396 177.657 177.300 -0.065 0.000 1.157 155 P CA 0.765 63.818 63.100 -0.077 0.000 0.863 155 P CB 0.056 31.725 31.700 -0.051 0.000 0.787 156 K N 0.722 121.085 120.400 -0.063 0.000 2.527 156 K HA -0.016 4.304 4.320 0.000 0.000 0.278 156 K C 0.300 176.867 176.600 -0.054 0.000 0.981 156 K CA 0.596 56.858 56.287 -0.041 0.000 1.009 156 K CB 0.503 32.995 32.500 -0.014 0.000 0.895 156 K HN 0.067 nan 8.250 nan 0.000 0.493 157 K N 1.425 121.810 120.400 -0.025 0.000 2.435 157 K HA 0.028 4.348 4.320 0.000 0.000 0.199 157 K C 0.115 176.706 176.600 -0.015 0.000 1.153 157 K CA -0.209 56.069 56.287 -0.015 0.000 0.974 157 K CB 0.505 33.010 32.500 0.010 0.000 0.997 157 K HN 0.507 nan 8.250 nan 0.000 0.547 158 K N 3.462 123.857 120.400 -0.008 0.000 2.395 158 K HA 0.068 4.388 4.320 0.000 0.000 0.283 158 K C -2.592 174.008 176.600 -0.001 0.000 1.068 158 K CA -1.508 54.773 56.287 -0.009 0.000 1.039 158 K CB 0.327 32.829 32.500 0.003 0.000 0.924 158 K HN -0.201 nan 8.250 nan 0.000 0.468 159 P HA 0.011 nan 4.420 nan 0.000 0.269 159 P C -1.214 176.122 177.300 0.061 0.000 1.215 159 P CA -0.046 63.059 63.100 0.009 0.000 0.780 159 P CB 0.530 32.154 31.700 -0.126 0.000 0.898 160 D N 1.314 121.787 120.400 0.123 0.000 2.359 160 D HA 0.183 4.823 4.640 0.000 0.000 0.230 160 D C -0.395 175.971 176.300 0.111 0.000 1.118 160 D CA -0.081 53.978 54.000 0.099 0.000 0.844 160 D CB 0.766 41.617 40.800 0.084 0.000 1.059 160 D HN -0.023 nan 8.370 nan 0.000 0.493 161 V N 4.681 124.655 119.914 0.101 0.000 2.406 161 V HA 0.412 4.532 4.120 0.000 0.000 0.272 161 V C 0.503 176.655 176.094 0.098 0.000 1.043 161 V CA -0.340 62.036 62.300 0.126 0.000 0.915 161 V CB 0.894 32.791 31.823 0.123 0.000 0.988 161 V HN 0.470 nan 8.190 nan 0.000 0.466 162 M N 3.008 122.671 119.600 0.105 0.000 2.433 162 M HA 0.645 5.125 4.480 0.000 0.000 0.290 162 M C -0.973 175.410 176.300 0.138 0.000 1.173 162 M CA -0.646 54.719 55.300 0.110 0.000 0.905 162 M CB 2.069 34.722 32.600 0.088 0.000 1.692 162 M HN 0.628 nan 8.290 nan 0.000 0.462 163 E N 1.568 121.869 120.200 0.168 0.000 2.313 163 E HA 0.545 4.895 4.350 0.000 0.000 0.276 163 E C -1.142 175.609 176.600 0.251 0.000 1.031 163 E CA 0.043 56.544 56.400 0.170 0.000 0.857 163 E CB 1.155 30.970 29.700 0.191 0.000 1.040 163 E HN 0.768 nan 8.360 nan 0.000 0.408 164 T N 3.700 118.308 114.554 0.091 0.000 2.893 164 T HA 0.316 4.666 4.350 0.000 0.000 0.293 164 T C -0.526 173.884 174.700 -0.484 0.000 1.027 164 T CA -0.703 61.355 62.100 -0.071 0.000 0.988 164 T CB 1.425 70.337 68.868 0.073 0.000 1.043 164 T HN 0.466 nan 8.240 nan 0.000 0.461 165 R N 1.383 121.118 120.500 -1.275 0.000 2.531 165 R HA 0.641 4.981 4.340 0.000 0.000 0.273 165 R C -1.281 174.682 176.300 -0.563 0.000 1.070 165 R CA -0.373 55.110 56.100 -1.029 0.000 1.112 165 R CB 0.477 29.756 30.300 -1.702 0.000 1.049 165 R HN 0.416 nan 8.270 nan 0.000 0.508 166 V N 2.646 122.353 119.914 -0.346 0.000 2.409 166 V HA 0.505 4.625 4.120 0.000 0.000 0.290 166 V C -0.103 175.908 176.094 -0.138 0.000 1.017 166 V CA -0.619 61.567 62.300 -0.190 0.000 0.841 166 V CB 1.640 33.390 31.823 -0.121 0.000 1.003 166 V HN 0.941 nan 8.190 nan 0.000 0.426 167 G N 2.320 111.053 108.800 -0.112 0.000 2.644 167 G HA2 0.718 4.678 3.960 0.000 0.000 0.300 167 G HA3 0.718 4.678 3.960 0.000 0.000 0.300 167 G C -0.089 174.774 174.900 -0.062 0.000 1.395 167 G CA 0.187 45.240 45.100 -0.079 0.000 0.964 167 G HN 1.009 nan 8.290 nan 0.000 0.511 168 G N 0.916 109.684 108.800 -0.053 0.000 3.253 168 G HA2 0.693 4.653 3.960 0.000 0.000 0.175 168 G HA3 0.693 4.653 3.960 0.000 0.000 0.175 168 G C 0.797 175.664 174.900 -0.054 0.000 1.098 168 G CA 0.399 45.459 45.100 -0.067 0.000 0.790 168 G HN 0.912 nan 8.290 nan 0.000 0.648 169 G N 0.259 109.024 108.800 -0.059 0.000 2.572 169 G HA2 0.328 4.288 3.960 0.000 0.000 0.144 169 G HA3 0.328 4.288 3.960 0.000 0.000 0.144 169 G C 1.128 176.015 174.900 -0.022 0.000 1.747 169 G CA 1.285 46.360 45.100 -0.040 0.000 1.007 169 G HN 1.570 nan 8.290 nan 0.000 0.452 170 S N -0.570 115.126 115.700 -0.007 0.000 2.569 170 S HA 0.102 4.572 4.470 0.000 0.000 0.274 170 S C 1.681 176.293 174.600 0.019 0.000 1.353 170 S CA 0.225 58.434 58.200 0.015 0.000 1.023 170 S CB 1.303 64.524 63.200 0.036 0.000 0.876 170 S HN 1.335 nan 8.310 nan 0.000 0.540 171 V N -0.357 119.570 119.914 0.022 0.000 2.515 171 V HA -0.101 4.019 4.120 0.000 0.000 0.250 171 V C 2.180 178.315 176.094 0.070 0.000 1.058 171 V CA 1.864 64.156 62.300 -0.012 0.000 1.064 171 V CB -1.814 29.915 31.823 -0.158 0.000 0.675 171 V HN 0.831 nan 8.190 nan 0.000 0.461 172 S N 0.808 116.611 115.700 0.172 0.000 2.343 172 S HA -0.217 4.253 4.470 0.000 0.000 0.219 172 S C 1.804 176.454 174.600 0.083 0.000 1.033 172 S CA 1.829 60.130 58.200 0.169 0.000 1.014 172 S CB -0.669 62.605 63.200 0.125 0.000 0.915 172 S HN 0.683 nan 8.310 nan 0.000 0.435 173 D N 1.280 121.712 120.400 0.054 0.000 2.149 173 D HA -0.141 4.499 4.640 0.000 0.000 0.198 173 D C 2.129 178.461 176.300 0.053 0.000 0.990 173 D CA 1.098 55.118 54.000 0.034 0.000 0.839 173 D CB -0.220 40.582 40.800 0.004 0.000 0.948 173 D HN 0.568 nan 8.370 nan 0.000 0.460 174 R N 0.542 121.070 120.500 0.047 0.000 2.240 174 R HA 0.108 4.448 4.340 0.000 0.000 0.203 174 R C 2.402 178.743 176.300 0.068 0.000 1.011 174 R CA 0.214 56.359 56.100 0.075 0.000 1.007 174 R CB -0.555 29.761 30.300 0.027 0.000 0.911 174 R HN 0.165 nan 8.270 nan 0.000 0.468 175 L N 1.277 122.532 121.223 0.053 0.000 2.027 175 L HA -0.137 4.203 4.340 0.000 0.000 0.206 175 L C 1.336 178.225 176.870 0.032 0.000 1.074 175 L CA 1.756 56.620 54.840 0.040 0.000 0.745 175 L CB -0.268 41.837 42.059 0.077 0.000 0.898 175 L HN 0.219 nan 8.230 nan 0.000 0.433 176 D N -1.017 119.413 120.400 0.050 0.000 2.078 176 D HA -0.286 4.354 4.640 0.000 0.000 0.193 176 D C 1.940 178.265 176.300 0.043 0.000 0.990 176 D CA 1.766 55.789 54.000 0.039 0.000 0.827 176 D CB -0.569 40.257 40.800 0.044 0.000 0.975 176 D HN 0.481 nan 8.370 nan 0.000 0.451 177 H N 1.415 120.469 119.070 -0.026 0.000 2.362 177 H HA -0.178 4.378 4.556 0.000 0.000 0.294 177 H C 1.803 177.101 175.328 -0.049 0.000 1.113 177 H CA 2.259 58.284 56.048 -0.038 0.000 1.253 177 H CB -0.350 29.384 29.762 -0.046 0.000 1.363 177 H HN 0.116 nan 8.280 nan 0.000 0.494 178 A N 0.624 123.358 122.820 -0.144 0.000 1.828 178 A HA -0.132 4.188 4.320 0.000 0.000 0.215 178 A C 2.728 180.206 177.584 -0.176 0.000 1.203 178 A CA 1.681 53.593 52.037 -0.208 0.000 0.614 178 A CB -1.181 17.752 19.000 -0.111 0.000 0.844 178 A HN 0.461 nan 8.150 nan 0.000 0.445 179 L N -0.314 120.852 121.223 -0.096 0.000 2.010 179 L HA -0.324 4.016 4.340 0.000 0.000 0.219 179 L C 2.390 179.214 176.870 -0.076 0.000 1.077 179 L CA 1.890 56.690 54.840 -0.068 0.000 0.773 179 L CB -1.005 41.037 42.059 -0.028 0.000 0.892 179 L HN 0.428 nan 8.230 nan 0.000 0.436 180 D N 0.282 120.636 120.400 -0.078 0.000 2.137 180 D HA -0.228 4.412 4.640 0.000 0.000 0.189 180 D C 2.198 178.443 176.300 -0.091 0.000 0.998 180 D CA 1.850 55.810 54.000 -0.066 0.000 0.839 180 D CB -0.338 40.435 40.800 -0.045 0.000 0.962 180 D HN 0.344 nan 8.370 nan 0.000 0.446 181 I N 0.892 121.363 120.570 -0.165 0.000 2.091 181 I HA -0.323 3.847 4.170 0.000 0.000 0.240 181 I C 2.645 178.707 176.117 -0.093 0.000 1.046 181 I CA 1.067 62.276 61.300 -0.152 0.000 1.306 181 I CB -0.698 37.146 38.000 -0.260 0.000 1.018 181 I HN -0.085 nan 8.210 nan 0.000 0.404 182 V N 0.801 120.650 119.914 -0.109 0.000 2.233 182 V HA -0.279 3.841 4.120 0.000 0.000 0.247 182 V C 2.585 178.650 176.094 -0.048 0.000 1.050 182 V CA 2.077 64.329 62.300 -0.080 0.000 1.010 182 V CB -0.784 30.980 31.823 -0.098 0.000 0.637 182 V HN 0.421 nan 8.190 nan 0.000 0.444 183 E N 0.375 120.551 120.200 -0.040 0.000 2.086 183 E HA -0.256 4.094 4.350 0.000 0.000 0.205 183 E C 1.816 178.402 176.600 -0.024 0.000 1.027 183 E CA 1.820 58.206 56.400 -0.023 0.000 0.830 183 E CB -0.822 28.867 29.700 -0.018 0.000 0.751 183 E HN 0.679 nan 8.360 nan 0.000 0.456 184 D N -0.577 119.809 120.400 -0.022 0.000 2.251 184 D HA -0.159 4.481 4.640 0.000 0.000 0.215 184 D C 1.651 177.944 176.300 -0.013 0.000 1.047 184 D CA 2.145 56.138 54.000 -0.013 0.000 0.920 184 D CB -0.276 40.521 40.800 -0.005 0.000 1.186 184 D HN 0.441 nan 8.370 nan 0.000 0.482 185 G N -2.876 105.923 108.800 -0.002 0.000 3.912 185 G HA2 0.332 4.292 3.960 0.000 0.000 0.203 185 G HA3 0.332 4.292 3.960 0.000 0.000 0.203 185 G C 0.958 175.878 174.900 0.033 0.000 1.112 185 G CA 0.732 45.835 45.100 0.006 0.000 0.871 185 G HN 0.617 nan 8.290 nan 0.000 0.549 186 G N 0.462 109.283 108.800 0.035 0.000 2.184 186 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 186 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 186 G C 0.187 175.212 174.900 0.208 0.000 0.975 186 G CA 0.781 45.926 45.100 0.075 0.000 0.642 186 G HN 0.882 nan 8.290 nan 0.000 0.536 187 E N 1.653 121.933 120.200 0.135 0.000 2.299 187 E HA 0.404 4.754 4.350 0.000 0.000 0.272 187 E C 0.639 177.351 176.600 0.187 0.000 1.043 187 E CA -0.461 56.007 56.400 0.113 0.000 0.895 187 E CB 0.187 29.922 29.700 0.057 0.000 1.011 187 E HN 0.654 nan 8.360 nan 0.000 0.432 188 H N 1.521 120.648 119.070 0.095 0.000 2.949 188 H HA 0.811 5.367 4.556 0.000 0.000 0.356 188 H C -1.397 174.026 175.328 0.159 0.000 1.212 188 H CA -1.161 54.949 56.048 0.103 0.000 1.136 188 H CB 1.198 31.030 29.762 0.116 0.000 1.869 188 H HN 0.460 nan 8.280 nan 0.000 0.556 189 A N 0.873 123.707 122.820 0.023 0.000 2.485 189 A HA 0.429 4.749 4.320 0.000 0.000 0.292 189 A C 1.071 178.223 177.584 -0.719 0.000 1.147 189 A CA -0.574 51.311 52.037 -0.253 0.000 0.750 189 A CB 1.878 20.803 19.000 -0.126 0.000 1.331 189 A HN 0.764 nan 8.150 nan 0.000 0.419 190 M N 0.991 119.959 119.600 -1.053 0.000 2.106 190 M HA -0.193 4.287 4.480 0.000 0.000 0.259 190 M C 1.431 177.521 176.300 -0.349 0.000 1.068 190 M CA 2.277 57.040 55.300 -0.895 0.000 1.100 190 M CB -0.497 31.768 32.600 -0.558 0.000 1.351 190 M HN 0.799 nan 8.290 nan 0.000 0.404 191 N N 0.654 119.199 118.700 -0.257 0.000 2.069 191 N HA -0.186 4.554 4.740 0.000 0.000 0.191 191 N C 1.224 176.662 175.510 -0.121 0.000 1.031 191 N CA 2.028 54.990 53.050 -0.147 0.000 0.852 191 N CB -0.864 37.551 38.487 -0.120 0.000 1.018 191 N HN 0.470 nan 8.380 nan 0.000 0.423 192 D N 0.323 120.648 120.400 -0.124 0.000 2.228 192 D HA -0.093 4.547 4.640 0.000 0.000 0.203 192 D C 1.764 178.003 176.300 -0.101 0.000 0.988 192 D CA 0.825 54.780 54.000 -0.076 0.000 0.864 192 D CB 0.011 40.800 40.800 -0.017 0.000 0.928 192 D HN 0.448 nan 8.370 nan 0.000 0.469 193 I N -2.278 118.206 120.570 -0.143 0.000 3.812 193 I HA 0.100 4.270 4.170 0.000 0.000 0.292 193 I C -0.048 175.776 176.117 -0.488 0.000 1.206 193 I CA 0.028 61.161 61.300 -0.279 0.000 1.370 193 I CB 0.440 38.305 38.000 -0.224 0.000 1.328 193 I HN -0.209 nan 8.210 nan 0.000 0.453 194 F N 0.919 120.780 119.950 -0.149 0.000 2.538 194 F HA 0.622 5.149 4.527 0.000 0.000 0.325 194 F C 0.174 175.894 175.800 -0.133 0.000 1.066 194 F CA -0.808 57.115 58.000 -0.128 0.000 0.946 194 F CB 1.318 40.224 39.000 -0.157 0.000 1.199 194 F HN -0.223 nan 8.300 nan 0.000 0.473 195 R N 1.370 121.912 120.500 0.069 0.000 2.534 195 R HA 0.780 5.120 4.340 0.000 0.000 0.301 195 R C -0.987 175.312 176.300 -0.002 0.000 0.961 195 R CA -0.660 55.440 56.100 0.000 0.000 0.871 195 R CB 1.464 31.748 30.300 -0.026 0.000 1.170 195 R HN 0.824 nan 8.270 nan 0.000 0.446 196 A N 2.481 125.281 122.820 -0.033 0.000 2.567 196 A HA 0.386 4.706 4.320 0.000 0.000 0.240 196 A C 1.234 178.784 177.584 -0.057 0.000 1.053 196 A CA 1.164 53.173 52.037 -0.047 0.000 0.755 196 A CB -0.549 18.422 19.000 -0.047 0.000 0.978 196 A HN 1.322 nan 8.150 nan 0.000 0.507 197 G N 1.775 110.518 108.800 -0.094 0.000 2.253 197 G HA2 -0.158 3.802 3.960 0.000 0.000 0.209 197 G HA3 -0.158 3.802 3.960 0.000 0.000 0.209 197 G C 0.077 174.837 174.900 -0.233 0.000 0.997 197 G CA 0.241 45.255 45.100 -0.144 0.000 0.640 197 G HN 0.829 nan 8.290 nan 0.000 0.496 198 E N -0.425 119.691 120.200 -0.140 0.000 2.345 198 E HA 0.550 4.900 4.350 0.000 0.000 0.259 198 E C -0.721 175.766 176.600 -0.187 0.000 1.117 198 E CA -0.582 55.760 56.400 -0.097 0.000 0.913 198 E CB 0.726 30.469 29.700 0.071 0.000 1.057 198 E HN 0.344 nan 8.360 nan 0.000 0.432 199 Y N 0.068 120.438 120.300 0.117 0.000 2.330 199 Y HA 0.500 5.050 4.550 0.000 0.000 0.336 199 Y C 0.173 176.176 175.900 0.173 0.000 1.036 199 Y CA -0.628 57.542 58.100 0.116 0.000 1.125 199 Y CB 1.678 40.186 38.460 0.081 0.000 1.194 199 Y HN 0.459 nan 8.280 nan 0.000 0.469 200 A N 2.252 125.262 122.820 0.315 0.000 2.413 200 A HA 0.613 4.933 4.320 0.000 0.000 0.307 200 A C -1.498 176.225 177.584 0.231 0.000 1.087 200 A CA -0.964 51.259 52.037 0.310 0.000 0.750 200 A CB 1.046 20.207 19.000 0.268 0.000 1.296 200 A HN 0.637 nan 8.150 nan 0.000 0.423 201 D N 1.453 121.970 120.400 0.195 0.000 2.317 201 D HA 0.429 5.069 4.640 0.000 0.000 0.234 201 D C -0.565 175.835 176.300 0.167 0.000 1.112 201 D CA 0.132 54.217 54.000 0.141 0.000 0.840 201 D CB 1.615 42.464 40.800 0.083 0.000 1.078 201 D HN 0.152 nan 8.370 nan 0.000 0.486 202 V N 1.841 121.796 119.914 0.069 0.000 2.407 202 V HA 0.624 4.744 4.120 0.000 0.000 0.278 202 V C 0.509 176.564 176.094 -0.064 0.000 1.037 202 V CA -0.677 61.570 62.300 -0.090 0.000 0.900 202 V CB 1.222 32.913 31.823 -0.221 0.000 0.983 202 V HN 0.641 nan 8.190 nan 0.000 0.459 203 A N 3.653 126.390 122.820 -0.139 0.000 2.311 203 A HA 1.047 5.367 4.320 0.000 0.000 0.334 203 A C 0.232 177.634 177.584 -0.304 0.000 1.139 203 A CA -0.017 51.870 52.037 -0.250 0.000 0.830 203 A CB 1.787 20.444 19.000 -0.572 0.000 1.234 203 A HN 1.420 nan 8.150 nan 0.000 0.483 204 G N -1.436 107.207 108.800 -0.261 0.000 2.368 204 G HA2 0.502 4.462 3.960 0.000 0.000 0.293 204 G HA3 0.502 4.462 3.960 0.000 0.000 0.293 204 G C -1.832 172.935 174.900 -0.221 0.000 1.467 204 G CA -0.415 44.537 45.100 -0.247 0.000 0.804 204 G HN 1.071 nan 8.290 nan 0.000 0.535 205 V N 2.289 122.057 119.914 -0.244 0.000 2.318 205 V HA 0.439 4.559 4.120 0.000 0.000 0.271 205 V C 1.210 177.155 176.094 -0.249 0.000 1.030 205 V CA 0.023 62.140 62.300 -0.305 0.000 0.844 205 V CB 0.488 32.016 31.823 -0.490 0.000 1.015 205 V HN 1.176 nan 8.190 nan 0.000 0.460 206 T N 3.050 117.485 114.554 -0.198 0.000 2.854 206 T HA 0.015 4.365 4.350 0.000 0.000 0.336 206 T C 0.221 174.857 174.700 -0.107 0.000 1.095 206 T CA -0.324 61.684 62.100 -0.153 0.000 1.118 206 T CB 0.123 68.893 68.868 -0.163 0.000 1.025 206 T HN 0.592 nan 8.240 nan 0.000 0.549 207 K N 1.626 121.977 120.400 -0.081 0.000 2.453 207 K HA 0.276 4.596 4.320 0.000 0.000 0.280 207 K C 1.029 177.606 176.600 -0.039 0.000 1.045 207 K CA 0.003 56.268 56.287 -0.037 0.000 1.059 207 K CB 0.116 32.586 32.500 -0.049 0.000 0.901 207 K HN 0.799 nan 8.250 nan 0.000 0.475 208 G N 2.297 111.116 108.800 0.031 0.000 2.467 208 G HA2 0.074 4.034 3.960 0.000 0.000 0.257 208 G HA3 0.074 4.034 3.960 0.000 0.000 0.257 208 G C -0.008 174.859 174.900 -0.055 0.000 1.227 208 G CA -0.461 44.639 45.100 0.000 0.000 0.835 208 G HN 0.639 nan 8.290 nan 0.000 0.556 209 K N 1.188 121.541 120.400 -0.078 0.000 2.533 209 K HA 0.330 4.650 4.320 0.000 0.000 0.202 209 K C 1.212 177.778 176.600 -0.056 0.000 1.096 209 K CA 0.107 56.353 56.287 -0.067 0.000 1.056 209 K CB 1.013 33.468 32.500 -0.074 0.000 0.890 209 K HN 0.979 nan 8.250 nan 0.000 0.552 210 G N 1.988 110.751 108.800 -0.061 0.000 2.564 210 G HA2 -0.357 3.603 3.960 0.000 0.000 0.273 210 G HA3 -0.357 3.603 3.960 0.000 0.000 0.273 210 G C 0.007 174.893 174.900 -0.024 0.000 1.242 210 G CA 0.148 45.220 45.100 -0.047 0.000 0.951 210 G HN 0.295 nan 8.290 nan 0.000 0.564 211 T N -1.184 113.363 114.554 -0.011 0.000 2.856 211 T HA 0.683 5.033 4.350 0.000 0.000 0.292 211 T C -0.231 174.472 174.700 0.006 0.000 0.980 211 T CA -0.141 61.964 62.100 0.008 0.000 1.091 211 T CB 1.931 70.808 68.868 0.016 0.000 0.936 211 T HN 0.751 nan 8.240 nan 0.000 0.503 212 Q N 1.262 121.072 119.800 0.016 0.000 2.484 212 Q HA 0.610 4.950 4.340 0.000 0.000 0.285 212 Q C 0.241 176.269 176.000 0.047 0.000 1.097 212 Q CA -0.775 55.037 55.803 0.015 0.000 0.802 212 Q CB 2.209 30.941 28.738 -0.010 0.000 1.444 212 Q HN 0.995 nan 8.270 nan 0.000 0.429 213 G N 0.590 109.422 108.800 0.053 0.000 2.580 213 G HA2 0.358 4.318 3.960 0.000 0.000 0.278 213 G HA3 0.358 4.318 3.960 0.000 0.000 0.278 213 G C -1.833 173.147 174.900 0.133 0.000 1.212 213 G CA -1.077 44.074 45.100 0.086 0.000 0.939 213 G HN 0.304 nan 8.290 nan 0.000 0.513 214 P HA -0.147 nan 4.420 nan 0.000 0.215 214 P C 2.178 179.608 177.300 0.217 0.000 1.157 214 P CA 0.968 64.230 63.100 0.270 0.000 0.874 214 P CB 0.031 31.835 31.700 0.174 0.000 0.790 215 V N 0.525 120.519 119.914 0.133 0.000 2.231 215 V HA -0.316 3.804 4.120 0.000 0.000 0.250 215 V C 2.522 178.663 176.094 0.079 0.000 1.058 215 V CA 2.401 64.760 62.300 0.098 0.000 1.022 215 V CB -1.110 30.754 31.823 0.069 0.000 0.640 215 V HN 0.179 nan 8.190 nan 0.000 0.445 216 K N -0.270 120.161 120.400 0.052 0.000 2.103 216 K HA -0.144 4.176 4.320 0.000 0.000 0.204 216 K C 2.417 179.000 176.600 -0.029 0.000 1.052 216 K CA 1.259 57.552 56.287 0.010 0.000 0.945 216 K CB -0.111 32.388 32.500 -0.003 0.000 0.722 216 K HN 0.282 nan 8.250 nan 0.000 0.443 217 R N -1.030 119.453 120.500 -0.027 0.000 2.115 217 R HA -0.091 4.249 4.340 0.000 0.000 0.226 217 R C 0.657 176.718 176.300 -0.397 0.000 1.100 217 R CA 1.463 57.440 56.100 -0.204 0.000 0.980 217 R CB 0.084 30.285 30.300 -0.164 0.000 0.875 217 R HN 0.299 nan 8.270 nan 0.000 0.445 218 W N -1.491 119.820 121.300 0.019 0.000 2.534 218 W HA 0.364 5.024 4.660 0.000 0.000 0.339 218 W C 0.689 177.215 176.519 0.012 0.000 0.961 218 W CA 0.236 57.591 57.345 0.018 0.000 1.545 218 W CB 0.987 30.461 29.460 0.022 0.000 1.104 218 W HN 0.222 nan 8.180 nan 0.000 0.538 219 G N 1.758 110.666 108.800 0.180 0.000 2.160 219 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 219 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 219 G C 0.060 175.031 174.900 0.118 0.000 1.022 219 G CA 0.079 45.250 45.100 0.117 0.000 0.741 219 G HN 0.443 nan 8.290 nan 0.000 0.508 220 V N -2.550 117.445 119.914 0.135 0.000 2.834 220 V HA 0.671 4.791 4.120 0.000 0.000 0.301 220 V C 0.805 176.941 176.094 0.069 0.000 1.066 220 V CA -0.734 61.622 62.300 0.092 0.000 1.052 220 V CB 1.098 32.973 31.823 0.086 0.000 1.021 220 V HN 0.472 nan 8.190 nan 0.000 0.480 221 Q N 1.568 121.398 119.800 0.050 0.000 2.584 221 Q HA 0.311 4.651 4.340 0.000 0.000 0.218 221 Q C -0.310 175.720 176.000 0.050 0.000 1.079 221 Q CA -0.230 55.600 55.803 0.044 0.000 1.008 221 Q CB 0.572 29.330 28.738 0.034 0.000 1.267 221 Q HN 0.705 nan 8.270 nan 0.000 0.586 222 K N 0.951 121.382 120.400 0.051 0.000 2.090 222 K HA 0.320 4.640 4.320 0.000 0.000 0.249 222 K C -0.219 176.421 176.600 0.067 0.000 0.995 222 K CA -0.725 55.598 56.287 0.061 0.000 0.914 222 K CB 0.873 33.407 32.500 0.057 0.000 1.057 222 K HN 0.363 nan 8.250 nan 0.000 0.462 223 R N 1.803 122.355 120.500 0.088 0.000 2.590 223 R HA 0.085 4.425 4.340 0.000 0.000 0.274 223 R C 0.087 176.457 176.300 0.117 0.000 1.061 223 R CA 0.027 56.189 56.100 0.104 0.000 1.081 223 R CB 0.332 30.724 30.300 0.154 0.000 0.984 223 R HN 0.276 nan 8.270 nan 0.000 0.448 224 K N 1.066 121.551 120.400 0.141 0.000 2.123 224 K HA 0.348 4.668 4.320 0.000 0.000 0.248 224 K C 0.888 177.571 176.600 0.138 0.000 0.969 224 K CA -0.041 56.323 56.287 0.128 0.000 0.882 224 K CB 1.487 34.050 32.500 0.106 0.000 1.080 224 K HN 0.771 nan 8.250 nan 0.000 0.441 225 G N 2.085 110.924 108.800 0.065 0.000 2.652 225 G HA2 -0.440 3.520 3.960 0.000 0.000 0.318 225 G HA3 -0.440 3.520 3.960 0.000 0.000 0.318 225 G C 1.054 175.930 174.900 -0.040 0.000 1.295 225 G CA 1.134 46.238 45.100 0.006 0.000 0.999 225 G HN 0.701 nan 8.290 nan 0.000 0.548 226 K N -0.296 120.010 120.400 -0.157 0.000 2.152 226 K HA -0.183 4.137 4.320 0.000 0.000 0.206 226 K C 2.303 178.800 176.600 -0.171 0.000 1.048 226 K CA 2.025 58.195 56.287 -0.194 0.000 0.933 226 K CB -0.284 32.050 32.500 -0.277 0.000 0.721 226 K HN 0.675 nan 8.250 nan 0.000 0.447 227 H N -0.375 118.715 119.070 0.033 0.000 2.387 227 H HA -0.060 4.496 4.556 0.000 0.000 0.299 227 H C 1.840 177.224 175.328 0.093 0.000 1.090 227 H CA 1.331 57.406 56.048 0.044 0.000 1.332 227 H CB -0.216 29.554 29.762 0.014 0.000 1.386 227 H HN 0.351 nan 8.280 nan 0.000 0.516 228 A N 0.882 123.804 122.820 0.171 0.000 2.248 228 A HA -0.075 4.245 4.320 0.000 0.000 0.210 228 A C 2.224 179.876 177.584 0.113 0.000 1.174 228 A CA 0.734 52.854 52.037 0.139 0.000 0.750 228 A CB -0.248 18.810 19.000 0.097 0.000 0.780 228 A HN 0.269 nan 8.150 nan 0.000 0.478 229 R N -1.553 119.009 120.500 0.103 0.000 2.404 229 R HA 0.085 4.425 4.340 0.000 0.000 0.237 229 R C 1.153 177.520 176.300 0.111 0.000 0.907 229 R CA -0.027 56.120 56.100 0.080 0.000 1.063 229 R CB 0.219 30.543 30.300 0.041 0.000 1.134 229 R HN 0.367 nan 8.270 nan 0.000 0.529 230 Q N -0.638 119.276 119.800 0.191 0.000 2.378 230 Q HA 0.104 4.444 4.340 0.000 0.000 0.205 230 Q C 1.153 177.363 176.000 0.349 0.000 0.954 230 Q CA 1.302 57.270 55.803 0.274 0.000 0.901 230 Q CB 0.872 29.802 28.738 0.320 0.000 0.981 230 Q HN 0.509 nan 8.270 nan 0.000 0.483 231 G N -1.961 107.001 108.800 0.269 0.000 2.559 231 G HA2 -0.095 3.865 3.960 0.000 0.000 0.202 231 G HA3 -0.095 3.865 3.960 0.000 0.000 0.202 231 G C -0.656 174.053 174.900 -0.319 0.000 0.992 231 G CA -0.725 44.285 45.100 -0.149 0.000 0.764 231 G HN 0.105 nan 8.290 nan 0.000 0.525 232 W N 0.622 121.939 121.300 0.028 0.000 2.554 232 W HA 0.611 5.271 4.660 0.000 0.000 0.324 232 W C 0.484 177.023 176.519 0.033 0.000 1.018 232 W CA -0.764 56.597 57.345 0.027 0.000 1.243 232 W CB 1.305 30.780 29.460 0.025 0.000 1.345 232 W HN 0.030 nan 8.180 nan 0.000 0.441 233 R N 0.903 121.512 120.500 0.182 0.000 2.167 233 R HA 0.150 4.490 4.340 0.000 0.000 0.195 233 R C 0.884 177.252 176.300 0.114 0.000 1.027 233 R CA 0.394 56.570 56.100 0.127 0.000 1.114 233 R CB 0.520 30.862 30.300 0.069 0.000 1.075 233 R HN 0.245 nan 8.270 nan 0.000 0.538 234 R N 1.217 121.777 120.500 0.100 0.000 2.903 234 R HA 0.335 4.675 4.340 0.000 0.000 0.363 234 R C -0.643 175.719 176.300 0.102 0.000 1.161 234 R CA -0.183 55.969 56.100 0.088 0.000 1.109 234 R CB 0.940 31.278 30.300 0.063 0.000 1.399 234 R HN -0.133 nan 8.270 nan 0.000 0.587 235 R N 1.440 122.025 120.500 0.142 0.000 2.534 235 R HA 0.404 4.744 4.340 0.000 0.000 0.301 235 R C 0.479 176.846 176.300 0.112 0.000 0.961 235 R CA -0.838 55.352 56.100 0.151 0.000 0.871 235 R CB 2.031 32.487 30.300 0.260 0.000 1.170 235 R HN 0.193 nan 8.270 nan 0.000 0.446 236 I N -0.797 119.813 120.570 0.067 0.000 3.112 236 I HA 0.122 4.292 4.170 0.000 0.000 0.284 236 I C 1.302 177.413 176.117 -0.009 0.000 1.227 236 I CA 0.099 61.411 61.300 0.021 0.000 1.369 236 I CB 0.518 38.517 38.000 -0.002 0.000 1.376 236 I HN 0.693 nan 8.210 nan 0.000 0.608 237 G N 3.197 111.967 108.800 -0.050 0.000 2.453 237 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 237 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 237 G C 0.506 175.352 174.900 -0.090 0.000 1.201 237 G CA 1.008 46.049 45.100 -0.098 0.000 0.784 237 G HN 1.001 nan 8.290 nan 0.000 0.545 238 N N -1.541 117.120 118.700 -0.065 0.000 2.708 238 N HA 0.245 4.985 4.740 0.000 0.000 0.257 238 N C -0.073 175.410 175.510 -0.046 0.000 1.373 238 N CA -0.726 52.289 53.050 -0.057 0.000 0.843 238 N CB 1.162 39.611 38.487 -0.062 0.000 1.503 238 N HN -0.002 nan 8.380 nan 0.000 0.504 239 L N -0.201 120.998 121.223 -0.041 0.000 2.592 239 L HA 0.380 4.720 4.340 0.000 0.000 0.227 239 L C 1.016 177.863 176.870 -0.040 0.000 1.127 239 L CA 0.414 55.230 54.840 -0.040 0.000 0.884 239 L CB -0.582 41.458 42.059 -0.032 0.000 1.065 239 L HN 0.937 nan 8.230 nan 0.000 0.457 240 G N -0.347 108.433 108.800 -0.033 0.000 2.361 240 G HA2 0.076 4.036 3.960 0.000 0.000 0.305 240 G HA3 0.076 4.036 3.960 0.000 0.000 0.305 240 G C -3.052 171.851 174.900 0.003 0.000 1.367 240 G CA -0.947 44.142 45.100 -0.019 0.000 0.951 240 G HN -0.195 nan 8.290 nan 0.000 0.615 241 P HA 0.138 nan 4.420 nan 0.000 0.275 241 P C 0.450 177.837 177.300 0.146 0.000 1.266 241 P CA -0.434 62.713 63.100 0.078 0.000 0.793 241 P CB 0.878 32.619 31.700 0.068 0.000 1.074 242 W N 0.772 122.057 121.300 -0.024 0.000 2.358 242 W HA -0.025 4.635 4.660 0.000 0.000 0.303 242 W C -0.201 176.308 176.519 -0.017 0.000 1.208 242 W CA 1.269 58.602 57.345 -0.020 0.000 1.274 242 W CB -0.429 29.020 29.460 -0.018 0.000 1.138 242 W HN 0.287 nan 8.180 nan 0.000 0.515 243 N N 0.580 119.445 118.700 0.275 0.000 2.249 243 N HA 0.203 4.943 4.740 0.000 0.000 0.296 243 N C -2.619 172.935 175.510 0.074 0.000 1.051 243 N CA -1.176 51.960 53.050 0.143 0.000 0.815 243 N CB 2.212 40.730 38.487 0.053 0.000 1.487 243 N HN -0.237 nan 8.380 nan 0.000 0.475 244 P HA 0.098 nan 4.420 nan 0.000 0.268 244 P C -0.362 176.982 177.300 0.074 0.000 1.204 244 P CA -0.126 63.006 63.100 0.054 0.000 0.768 244 P CB 0.497 32.214 31.700 0.028 0.000 0.842 245 S N 3.897 119.651 115.700 0.090 0.000 4.053 245 S HA 0.098 4.568 4.470 0.000 0.000 0.184 245 S C 0.698 175.321 174.600 0.039 0.000 1.324 245 S CA -0.319 57.932 58.200 0.085 0.000 0.956 245 S CB -1.099 62.162 63.200 0.102 0.000 1.503 245 S HN 0.546 nan 8.310 nan 0.000 0.440 246 R N -1.988 118.527 120.500 0.025 0.000 2.687 246 R HA 0.419 4.759 4.340 0.000 0.000 0.265 246 R C -1.999 174.301 176.300 -0.001 0.000 1.048 246 R CA -1.004 55.101 56.100 0.009 0.000 0.884 246 R CB 0.492 30.798 30.300 0.010 0.000 1.258 246 R HN -0.003 nan 8.270 nan 0.000 0.469 247 V N 2.547 122.455 119.914 -0.009 0.000 2.408 247 V HA 0.309 4.429 4.120 0.000 0.000 0.267 247 V C 0.715 176.795 176.094 -0.023 0.000 1.047 247 V CA -0.427 61.861 62.300 -0.019 0.000 0.937 247 V CB 0.904 32.713 31.823 -0.022 0.000 0.999 247 V HN 0.551 nan 8.190 nan 0.000 0.472 248 R N 2.785 123.267 120.500 -0.031 0.000 2.543 248 R HA 0.093 4.433 4.340 0.000 0.000 0.277 248 R C 1.619 177.887 176.300 -0.053 0.000 1.074 248 R CA 0.455 56.533 56.100 -0.036 0.000 1.076 248 R CB 0.840 31.116 30.300 -0.039 0.000 0.993 248 R HN 0.937 nan 8.270 nan 0.000 0.459 249 S N 0.492 116.166 115.700 -0.044 0.000 2.469 249 S HA -0.146 4.324 4.470 0.000 0.000 0.238 249 S C 1.582 176.123 174.600 -0.097 0.000 0.998 249 S CA 1.525 59.696 58.200 -0.049 0.000 0.957 249 S CB -0.280 62.907 63.200 -0.021 0.000 0.764 249 S HN 0.815 nan 8.310 nan 0.000 0.514 250 T N -0.057 114.431 114.554 -0.111 0.000 3.148 250 T HA 0.235 4.585 4.350 0.000 0.000 0.253 250 T C 0.598 175.139 174.700 -0.264 0.000 1.134 250 T CA 0.182 62.181 62.100 -0.169 0.000 1.051 250 T CB -0.743 68.059 68.868 -0.110 0.000 0.959 250 T HN 0.527 nan 8.240 nan 0.000 0.525 251 V N 1.304 121.074 119.914 -0.240 0.000 2.607 251 V HA 0.541 4.661 4.120 0.000 0.000 0.289 251 V C -2.608 173.224 176.094 -0.437 0.000 1.053 251 V CA -2.648 59.490 62.300 -0.270 0.000 0.996 251 V CB 1.001 32.730 31.823 -0.158 0.000 0.995 251 V HN 0.099 nan 8.190 nan 0.000 0.476 252 P HA 0.233 nan 4.420 nan 0.000 0.265 252 P C -0.844 176.268 177.300 -0.313 0.000 1.222 252 P CA 0.301 62.913 63.100 -0.814 0.000 0.767 252 P CB 0.489 31.880 31.700 -0.515 0.000 0.801 253 Q N 0.753 120.459 119.800 -0.157 0.000 2.484 253 Q HA 0.257 4.597 4.340 0.000 0.000 0.285 253 Q C -0.013 176.140 176.000 0.255 0.000 1.097 253 Q CA -1.008 54.839 55.803 0.073 0.000 0.802 253 Q CB 2.020 30.779 28.738 0.035 0.000 1.444 253 Q HN 0.476 nan 8.270 nan 0.000 0.429 254 Q N 0.247 120.151 119.800 0.174 0.000 2.524 254 Q HA 0.377 4.717 4.340 0.000 0.000 0.246 254 Q C -0.353 175.742 176.000 0.158 0.000 1.063 254 Q CA 1.027 56.925 55.803 0.160 0.000 0.945 254 Q CB 0.510 29.306 28.738 0.098 0.000 1.292 254 Q HN 0.805 nan 8.270 nan 0.000 0.518 255 G N 1.180 110.053 108.800 0.121 0.000 2.356 255 G HA2 -0.052 3.908 3.960 0.000 0.000 0.288 255 G HA3 -0.052 3.908 3.960 0.000 0.000 0.288 255 G C -1.543 173.408 174.900 0.084 0.000 1.302 255 G CA -0.819 44.345 45.100 0.107 0.000 0.887 255 G HN 0.551 nan 8.290 nan 0.000 0.521 256 Q N 0.846 120.702 119.800 0.094 0.000 2.300 256 Q HA 0.455 4.795 4.340 0.000 0.000 0.280 256 Q C 0.251 176.329 176.000 0.130 0.000 1.033 256 Q CA 1.010 56.874 55.803 0.102 0.000 0.903 256 Q CB 0.656 29.481 28.738 0.145 0.000 1.195 256 Q HN 1.048 nan 8.270 nan 0.000 0.386 257 T N -0.271 114.305 114.554 0.036 0.000 2.921 257 T HA 0.722 5.072 4.350 0.000 0.000 0.297 257 T C -0.002 174.549 174.700 -0.249 0.000 1.013 257 T CA 0.035 62.108 62.100 -0.045 0.000 0.990 257 T CB 1.663 70.486 68.868 -0.074 0.000 1.023 257 T HN 0.840 nan 8.240 nan 0.000 0.447 258 G N 1.731 110.141 108.800 -0.651 0.000 2.707 258 G HA2 0.239 4.199 3.960 0.000 0.000 0.686 258 G HA3 0.239 4.199 3.960 0.000 0.000 0.686 258 G C -0.381 174.135 174.900 -0.640 0.000 1.315 258 G CA -0.024 44.724 45.100 -0.586 0.000 0.832 258 G HN 2.206 nan 8.290 nan 0.000 0.573 259 Y N 0.034 120.065 120.300 -0.449 0.000 3.178 259 Y HA -0.216 4.334 4.550 0.000 0.000 0.200 259 Y C 0.446 176.268 175.900 -0.129 0.000 1.427 259 Y CA 1.835 59.795 58.100 -0.233 0.000 1.250 259 Y CB -1.741 36.634 38.460 -0.141 0.000 1.421 259 Y HN 0.910 nan 8.280 nan 0.000 0.506 260 H N -0.214 118.769 119.070 -0.145 0.000 2.747 260 H HA 0.429 4.985 4.556 0.000 0.000 0.371 260 H C -0.244 174.975 175.328 -0.181 0.000 1.161 260 H CA -0.890 55.078 56.048 -0.133 0.000 1.167 260 H CB 1.368 31.087 29.762 -0.071 0.000 1.732 260 H HN 0.390 nan 8.280 nan 0.000 0.544 261 Q N 2.261 122.045 119.800 -0.026 0.000 2.327 261 Q HA 0.264 4.604 4.340 0.000 0.000 0.254 261 Q C -0.738 175.244 176.000 -0.031 0.000 0.952 261 Q CA -0.485 55.262 55.803 -0.093 0.000 0.884 261 Q CB 0.640 29.308 28.738 -0.117 0.000 1.224 261 Q HN 0.505 nan 8.270 nan 0.000 0.422 262 R N 2.284 122.745 120.500 -0.065 0.000 2.584 262 R HA 0.343 4.683 4.340 0.000 0.000 0.276 262 R C -1.459 174.817 176.300 -0.040 0.000 1.046 262 R CA -0.628 55.466 56.100 -0.010 0.000 0.906 262 R CB 2.368 32.650 30.300 -0.030 0.000 1.215 262 R HN 0.648 nan 8.270 nan 0.000 0.449 263 T N 1.896 116.460 114.554 0.018 0.000 2.947 263 T HA 0.189 4.539 4.350 0.000 0.000 0.337 263 T C -0.174 174.560 174.700 0.057 0.000 1.139 263 T CA -0.412 61.709 62.100 0.036 0.000 0.992 263 T CB 0.765 69.681 68.868 0.081 0.000 1.043 263 T HN 0.366 nan 8.240 nan 0.000 0.498 264 E N 3.675 123.893 120.200 0.031 0.000 1.996 264 E HA 0.253 4.603 4.350 0.000 0.000 0.280 264 E C -0.214 176.416 176.600 0.051 0.000 1.092 264 E CA -0.681 55.738 56.400 0.032 0.000 0.862 264 E CB 0.228 29.927 29.700 -0.001 0.000 1.066 264 E HN 0.320 nan 8.360 nan 0.000 0.396 265 L N 4.026 125.282 121.223 0.055 0.000 2.482 265 L HA -0.035 4.305 4.340 0.000 0.000 0.273 265 L C 0.284 177.189 176.870 0.059 0.000 1.228 265 L CA 0.414 55.286 54.840 0.053 0.000 0.827 265 L CB 0.043 42.121 42.059 0.032 0.000 1.099 265 L HN 0.630 nan 8.230 nan 0.000 0.494 266 N N 1.330 120.072 118.700 0.071 0.000 2.652 266 N HA -0.202 4.538 4.740 0.000 0.000 0.281 266 N C -0.818 174.813 175.510 0.202 0.000 1.084 266 N CA 0.727 53.835 53.050 0.096 0.000 0.775 266 N CB -0.750 37.689 38.487 -0.080 0.000 0.923 266 N HN 0.378 nan 8.380 nan 0.000 0.558 267 K N 1.475 122.024 120.400 0.248 0.000 2.293 267 K HA 0.235 4.555 4.320 0.000 0.000 0.267 267 K C 0.658 177.408 176.600 0.250 0.000 1.010 267 K CA -0.495 55.925 56.287 0.221 0.000 0.875 267 K CB 1.894 34.478 32.500 0.140 0.000 1.106 267 K HN 0.299 nan 8.250 nan 0.000 0.450 268 R N 3.783 124.411 120.500 0.213 0.000 2.401 268 R HA 0.154 4.494 4.340 0.000 0.000 0.299 268 R C -0.234 176.033 176.300 -0.056 0.000 1.064 268 R CA -0.299 55.748 56.100 -0.088 0.000 1.000 268 R CB 0.327 30.532 30.300 -0.160 0.000 0.973 268 R HN 0.498 nan 8.270 nan 0.000 0.438 269 L N 7.145 128.308 121.223 -0.100 0.000 2.385 269 L HA 0.092 4.432 4.340 0.000 0.000 0.285 269 L C 1.287 178.117 176.870 -0.066 0.000 1.125 269 L CA -0.540 54.263 54.840 -0.061 0.000 0.890 269 L CB 0.589 42.603 42.059 -0.076 0.000 1.251 269 L HN 0.708 nan 8.230 nan 0.000 0.445 270 I N 1.068 121.621 120.570 -0.029 0.000 2.454 270 I HA -0.086 4.084 4.170 0.000 0.000 0.254 270 I C 0.620 176.735 176.117 -0.003 0.000 1.156 270 I CA 1.249 62.539 61.300 -0.016 0.000 1.433 270 I CB -0.824 37.181 38.000 0.009 0.000 1.082 270 I HN 0.696 nan 8.210 nan 0.000 0.432 271 D N -1.046 119.358 120.400 0.006 0.000 2.751 271 D HA 0.294 4.934 4.640 0.000 0.000 0.236 271 D C -1.166 175.123 176.300 -0.018 0.000 1.196 271 D CA -0.411 53.595 54.000 0.010 0.000 0.741 271 D CB 1.084 41.925 40.800 0.069 0.000 1.474 271 D HN -0.068 nan 8.370 nan 0.000 0.452 272 I N 3.029 123.535 120.570 -0.107 0.000 2.537 272 I HA 0.622 4.792 4.170 0.000 0.000 0.276 272 I C 0.831 176.729 176.117 -0.365 0.000 1.063 272 I CA -0.464 60.702 61.300 -0.222 0.000 1.144 272 I CB 1.341 39.229 38.000 -0.187 0.000 1.252 272 I HN 0.389 nan 8.210 nan 0.000 0.480 273 G N 4.263 112.582 108.800 -0.802 0.000 3.008 273 G HA2 0.735 4.695 3.960 0.000 0.000 0.181 273 G HA3 0.735 4.695 3.960 0.000 0.000 0.181 273 G C -1.145 173.201 174.900 -0.925 0.000 1.309 273 G CA -0.243 44.347 45.100 -0.851 0.000 1.009 273 G HN 0.524 nan 8.290 nan 0.000 0.584 274 E N -2.356 117.512 120.200 -0.554 0.000 2.400 274 E HA 0.492 4.842 4.350 0.000 0.000 0.285 274 E C -0.173 176.492 176.600 0.109 0.000 1.005 274 E CA 0.177 56.487 56.400 -0.149 0.000 0.816 274 E CB 1.127 30.772 29.700 -0.093 0.000 1.220 274 E HN 1.744 nan 8.360 nan 0.000 0.426 275 G N 3.066 111.997 108.800 0.218 0.000 2.301 275 G HA2 -0.046 3.914 3.960 0.000 0.000 0.194 275 G HA3 -0.046 3.914 3.960 0.000 0.000 0.194 275 G C -0.743 174.277 174.900 0.199 0.000 1.266 275 G CA 0.168 45.377 45.100 0.181 0.000 1.210 275 G HN 0.794 nan 8.290 nan 0.000 0.524 276 D N -0.347 120.128 120.400 0.125 0.000 2.620 276 D HA 0.309 4.949 4.640 0.000 0.000 0.260 276 D C 1.084 177.376 176.300 -0.014 0.000 1.367 276 D CA 0.375 54.400 54.000 0.042 0.000 0.805 276 D CB 0.477 41.287 40.800 0.016 0.000 1.096 276 D HN 0.313 nan 8.370 nan 0.000 0.488 277 E N 1.502 121.721 120.200 0.032 0.000 2.097 277 E HA -0.096 4.254 4.350 0.000 0.000 0.196 277 E C -0.601 175.920 176.600 -0.131 0.000 1.000 277 E CA 1.743 58.135 56.400 -0.012 0.000 0.804 277 E CB -0.977 28.774 29.700 0.086 0.000 0.740 277 E HN 0.408 nan 8.360 nan 0.000 0.454 278 P HA 0.004 nan 4.420 nan 0.000 0.230 278 P C -0.125 177.075 177.300 -0.167 0.000 1.168 278 P CA 0.632 63.575 63.100 -0.262 0.000 0.793 278 P CB 0.116 31.521 31.700 -0.492 0.000 0.851 279 T N 1.518 115.941 114.554 -0.219 0.000 2.933 279 T HA 0.085 4.435 4.350 0.000 0.000 0.306 279 T C 0.520 174.927 174.700 -0.489 0.000 1.045 279 T CA 0.301 62.128 62.100 -0.455 0.000 1.143 279 T CB 0.528 69.213 68.868 -0.304 0.000 1.003 279 T HN -0.218 nan 8.240 nan 0.000 0.540 280 V N 3.600 123.022 119.914 -0.820 0.000 2.785 280 V HA 0.135 4.255 4.120 0.000 0.000 0.300 280 V C 0.581 176.501 176.094 -0.291 0.000 1.062 280 V CA -0.774 61.259 62.300 -0.444 0.000 1.029 280 V CB 1.435 33.042 31.823 -0.360 0.000 1.024 280 V HN 0.831 nan 8.190 nan 0.000 0.477 281 D N 2.667 122.976 120.400 -0.152 0.000 2.458 281 D HA 0.310 4.950 4.640 0.000 0.000 0.243 281 D C 1.122 177.375 176.300 -0.079 0.000 1.146 281 D CA 1.602 55.546 54.000 -0.095 0.000 0.877 281 D CB 1.158 41.930 40.800 -0.047 0.000 1.176 281 D HN 0.937 nan 8.370 nan 0.000 0.461 282 G N 1.410 110.171 108.800 -0.066 0.000 2.284 282 G HA2 -0.088 3.872 3.960 0.000 0.000 0.247 282 G HA3 -0.088 3.872 3.960 0.000 0.000 0.247 282 G C 0.661 175.532 174.900 -0.048 0.000 1.012 282 G CA 0.245 45.321 45.100 -0.041 0.000 0.618 282 G HN 1.400 nan 8.290 nan 0.000 0.521 283 G N -1.298 107.440 108.800 -0.103 0.000 2.650 283 G HA2 0.248 4.208 3.960 0.000 0.000 0.686 283 G HA3 0.248 4.208 3.960 0.000 0.000 0.686 283 G C -0.258 174.620 174.900 -0.038 0.000 1.205 283 G CA -0.205 44.832 45.100 -0.105 0.000 0.781 283 G HN 1.140 nan 8.290 nan 0.000 0.648 284 F N 0.496 120.499 119.950 0.088 0.000 2.578 284 F HA 0.292 4.819 4.527 0.000 0.000 0.381 284 F C 1.725 177.590 175.800 0.108 0.000 1.069 284 F CA -0.528 57.530 58.000 0.097 0.000 1.231 284 F CB 0.843 39.929 39.000 0.143 0.000 1.086 284 F HN 0.360 nan 8.300 nan 0.000 0.564 285 V N 5.574 125.656 119.914 0.279 0.000 2.694 285 V HA -0.164 3.956 4.120 0.000 0.000 0.306 285 V C 0.862 177.061 176.094 0.176 0.000 1.054 285 V CA -0.019 62.384 62.300 0.170 0.000 1.161 285 V CB 0.108 32.001 31.823 0.117 0.000 0.916 285 V HN 0.977 nan 8.190 nan 0.000 0.490 286 N N 1.933 120.712 118.700 0.132 0.000 2.713 286 N HA -0.270 4.470 4.740 0.000 0.000 0.251 286 N C 0.048 175.670 175.510 0.187 0.000 1.117 286 N CA 1.988 55.110 53.050 0.120 0.000 0.770 286 N CB -0.799 37.744 38.487 0.093 0.000 1.137 286 N HN 0.931 nan 8.380 nan 0.000 0.566 287 Y N -0.991 119.359 120.300 0.083 0.000 3.274 287 Y HA 0.503 5.053 4.550 0.000 0.000 0.174 287 Y C 1.354 177.312 175.900 0.097 0.000 0.880 287 Y CA 1.590 59.744 58.100 0.091 0.000 1.793 287 Y CB 0.409 38.941 38.460 0.121 0.000 1.409 287 Y HN 0.113 nan 8.280 nan 0.000 0.368 288 G N 0.435 109.358 108.800 0.206 0.000 2.373 288 G HA2 0.154 4.114 3.960 0.000 0.000 0.250 288 G HA3 0.154 4.114 3.960 0.000 0.000 0.250 288 G C -1.689 173.315 174.900 0.174 0.000 1.304 288 G CA -0.808 44.319 45.100 0.044 0.000 0.948 288 G HN 0.150 nan 8.290 nan 0.000 0.474 289 E N -0.670 119.568 120.200 0.064 0.000 2.204 289 E HA 0.565 4.915 4.350 0.000 0.000 0.276 289 E C -0.726 175.952 176.600 0.130 0.000 0.974 289 E CA -0.748 55.675 56.400 0.039 0.000 0.815 289 E CB 2.750 32.441 29.700 -0.016 0.000 1.119 289 E HN 0.310 nan 8.360 nan 0.000 0.393 290 V N 2.192 122.180 119.914 0.123 0.000 2.427 290 V HA 0.284 4.404 4.120 0.000 0.000 0.286 290 V C -0.575 175.581 176.094 0.104 0.000 1.034 290 V CA -0.346 62.068 62.300 0.189 0.000 0.893 290 V CB 1.532 33.505 31.823 0.250 0.000 0.982 290 V HN 0.738 nan 8.190 nan 0.000 0.452 291 D N 2.699 123.178 120.400 0.132 0.000 2.668 291 D HA 0.544 5.184 4.640 0.000 0.000 0.234 291 D C -0.144 176.235 176.300 0.131 0.000 1.349 291 D CA 0.744 54.812 54.000 0.112 0.000 0.889 291 D CB 0.501 41.341 40.800 0.066 0.000 1.520 291 D HN 0.899 nan 8.370 nan 0.000 0.521 292 G N 1.522 110.432 108.800 0.182 0.000 2.360 292 G HA2 0.321 4.281 3.960 0.000 0.000 0.276 292 G HA3 0.321 4.281 3.960 0.000 0.000 0.276 292 G C -2.984 172.029 174.900 0.189 0.000 1.256 292 G CA -0.778 44.417 45.100 0.158 0.000 0.890 292 G HN 0.077 nan 8.290 nan 0.000 0.486 293 P HA 0.410 nan 4.420 nan 0.000 0.267 293 P C -1.139 176.259 177.300 0.163 0.000 1.209 293 P CA 0.418 63.560 63.100 0.069 0.000 0.763 293 P CB 0.079 31.824 31.700 0.075 0.000 0.816 294 Y N 0.373 120.705 120.300 0.053 0.000 2.715 294 Y HA 0.868 5.418 4.550 0.000 0.000 0.331 294 Y C -1.001 174.898 175.900 -0.001 0.000 1.197 294 Y CA -1.158 56.973 58.100 0.053 0.000 1.079 294 Y CB 0.645 39.147 38.460 0.068 0.000 1.298 294 Y HN 0.162 nan 8.280 nan 0.000 0.477 295 T N 2.181 116.965 114.554 0.384 0.000 2.916 295 T HA 0.558 4.908 4.350 0.000 0.000 0.305 295 T C -1.417 173.432 174.700 0.248 0.000 1.119 295 T CA -0.688 61.520 62.100 0.180 0.000 1.008 295 T CB 1.485 70.314 68.868 -0.066 0.000 1.129 295 T HN 0.663 nan 8.240 nan 0.000 0.480 296 L N 2.590 123.912 121.223 0.166 0.000 2.318 296 L HA 0.554 4.894 4.340 0.000 0.000 0.277 296 L C -0.593 176.315 176.870 0.062 0.000 1.008 296 L CA -0.949 53.955 54.840 0.106 0.000 0.846 296 L CB 1.401 43.525 42.059 0.107 0.000 1.220 296 L HN 0.340 nan 8.230 nan 0.000 0.423 297 V N 3.430 123.385 119.914 0.069 0.000 2.465 297 V HA 0.185 4.305 4.120 0.000 0.000 0.279 297 V C 0.514 176.635 176.094 0.045 0.000 1.045 297 V CA -0.674 61.672 62.300 0.075 0.000 0.938 297 V CB 1.742 33.639 31.823 0.122 0.000 0.986 297 V HN 0.630 nan 8.190 nan 0.000 0.467 298 K N 3.611 124.039 120.400 0.046 0.000 2.448 298 K HA 0.415 4.735 4.320 0.000 0.000 0.278 298 K C 0.934 177.558 176.600 0.040 0.000 1.009 298 K CA 1.038 57.352 56.287 0.044 0.000 0.995 298 K CB 0.130 32.665 32.500 0.058 0.000 0.917 298 K HN 1.063 nan 8.250 nan 0.000 0.481 299 G N 2.401 111.219 108.800 0.029 0.000 2.547 299 G HA2 -0.298 3.662 3.960 0.000 0.000 0.271 299 G HA3 -0.298 3.662 3.960 0.000 0.000 0.271 299 G C -0.574 174.323 174.900 -0.005 0.000 1.209 299 G CA 0.015 45.125 45.100 0.016 0.000 0.959 299 G HN 0.909 nan 8.290 nan 0.000 0.563 300 S N -1.274 114.418 115.700 -0.013 0.000 2.690 300 S HA 0.798 5.268 4.470 0.000 0.000 0.291 300 S C -0.460 174.113 174.600 -0.045 0.000 1.138 300 S CA -0.166 58.012 58.200 -0.036 0.000 1.013 300 S CB 2.352 65.528 63.200 -0.041 0.000 1.053 300 S HN 1.584 nan 8.310 nan 0.000 0.539 301 V N 2.436 122.307 119.914 -0.070 0.000 2.686 301 V HA 0.506 4.626 4.120 0.000 0.000 0.306 301 V C -2.270 173.760 176.094 -0.107 0.000 1.065 301 V CA -1.906 60.338 62.300 -0.093 0.000 0.894 301 V CB 1.775 33.529 31.823 -0.114 0.000 1.004 301 V HN 0.905 nan 8.190 nan 0.000 0.424 302 P HA 0.278 nan 4.420 nan 0.000 0.269 302 P C 0.259 177.484 177.300 -0.126 0.000 1.217 302 P CA 1.053 64.082 63.100 -0.119 0.000 0.783 302 P CB 0.560 32.185 31.700 -0.125 0.000 0.898 303 G N 1.198 109.929 108.800 -0.114 0.000 2.758 303 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 303 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 303 G C -3.099 171.757 174.900 -0.074 0.000 1.389 303 G CA -0.613 44.428 45.100 -0.097 0.000 0.845 303 G HN 0.652 nan 8.290 nan 0.000 0.572 304 P HA 0.386 nan 4.420 nan 0.000 0.283 304 P C -0.623 176.667 177.300 -0.017 0.000 1.278 304 P CA -0.675 62.409 63.100 -0.027 0.000 0.834 304 P CB 0.945 32.648 31.700 0.004 0.000 1.150 305 D N 1.309 121.698 120.400 -0.018 0.000 2.525 305 D HA -0.034 4.606 4.640 0.000 0.000 0.235 305 D C 0.857 177.239 176.300 0.136 0.000 1.137 305 D CA 0.782 54.776 54.000 -0.010 0.000 0.868 305 D CB 0.206 41.016 40.800 0.016 0.000 1.180 305 D HN 0.468 nan 8.370 nan 0.000 0.465 306 K N -0.654 119.876 120.400 0.217 0.000 3.595 306 K HA -0.197 4.123 4.320 0.000 0.000 0.264 306 K C 0.676 177.457 176.600 0.303 0.000 1.163 306 K CA 0.666 57.156 56.287 0.339 0.000 1.011 306 K CB -0.686 31.962 32.500 0.247 0.000 1.297 306 K HN 0.411 nan 8.250 nan 0.000 0.520 307 R N 1.905 122.507 120.500 0.170 0.000 2.490 307 R HA 0.258 4.598 4.340 0.000 0.000 0.280 307 R C -0.245 176.079 176.300 0.040 0.000 1.077 307 R CA -0.411 55.757 56.100 0.113 0.000 1.065 307 R CB 0.473 30.781 30.300 0.014 0.000 1.003 307 R HN 0.136 nan 8.270 nan 0.000 0.470 308 L N 5.635 126.825 121.223 -0.055 0.000 2.455 308 L HA 0.194 4.534 4.340 0.000 0.000 0.272 308 L C -0.866 175.820 176.870 -0.307 0.000 1.174 308 L CA 0.160 54.775 54.840 -0.375 0.000 0.869 308 L CB 1.109 42.971 42.059 -0.328 0.000 1.130 308 L HN 0.423 nan 8.230 nan 0.000 0.474 309 V N 3.221 122.918 119.914 -0.362 0.000 2.823 309 V HA 0.719 4.839 4.120 0.000 0.000 0.312 309 V C -0.242 175.601 176.094 -0.419 0.000 1.072 309 V CA -0.982 61.095 62.300 -0.373 0.000 0.937 309 V CB 1.773 33.361 31.823 -0.391 0.000 1.013 309 V HN 0.815 nan 8.190 nan 0.000 0.430 310 R N 2.213 122.457 120.500 -0.426 0.000 2.664 310 R HA 0.708 5.048 4.340 0.000 0.000 0.286 310 R C -1.670 174.501 176.300 -0.215 0.000 0.967 310 R CA -0.422 55.539 56.100 -0.231 0.000 0.933 310 R CB 2.223 32.397 30.300 -0.211 0.000 1.146 310 R HN 0.743 nan 8.270 nan 0.000 0.468 311 F N 1.100 121.226 119.950 0.293 0.000 2.522 311 F HA 0.552 5.079 4.527 0.000 0.000 0.324 311 F C 0.597 176.626 175.800 0.383 0.000 1.077 311 F CA -0.763 57.365 58.000 0.215 0.000 0.944 311 F CB 1.563 40.451 39.000 -0.188 0.000 1.175 311 F HN 0.191 nan 8.300 nan 0.000 0.468 312 R N 2.507 123.268 120.500 0.435 0.000 2.668 312 R HA 0.519 4.859 4.340 0.000 0.000 0.272 312 R C -3.480 173.052 176.300 0.387 0.000 1.019 312 R CA -2.051 54.186 56.100 0.229 0.000 0.894 312 R CB 2.597 32.517 30.300 -0.633 0.000 1.228 312 R HN 0.258 nan 8.270 nan 0.000 0.460 313 P HA 0.098 nan 4.420 nan 0.000 0.271 313 P C -0.703 176.687 177.300 0.150 0.000 1.226 313 P CA 0.041 63.290 63.100 0.247 0.000 0.765 313 P CB 1.051 32.765 31.700 0.022 0.000 0.835 314 A N 3.633 126.563 122.820 0.183 0.000 2.608 314 A HA -0.018 4.302 4.320 0.000 0.000 0.239 314 A C 1.458 179.076 177.584 0.056 0.000 1.018 314 A CA 0.539 52.646 52.037 0.117 0.000 0.766 314 A CB -0.493 18.597 19.000 0.150 0.000 0.928 314 A HN 0.569 nan 8.150 nan 0.000 0.512 315 V N 0.830 120.753 119.914 0.017 0.000 3.354 315 V HA 0.192 4.312 4.120 0.000 0.000 0.258 315 V C 0.855 176.949 176.094 0.000 0.000 1.159 315 V CA 1.206 63.507 62.300 0.001 0.000 1.125 315 V CB -0.837 30.970 31.823 -0.027 0.000 0.774 315 V HN 0.931 nan 8.190 nan 0.000 0.464 316 R N 0.108 120.607 120.500 -0.002 0.000 2.754 316 R HA 0.569 4.909 4.340 0.000 0.000 0.255 316 R C -3.292 172.990 176.300 -0.030 0.000 1.723 316 R CA -1.384 54.708 56.100 -0.014 0.000 1.596 316 R CB 0.287 30.576 30.300 -0.018 0.000 1.424 316 R HN 0.252 nan 8.270 nan 0.000 0.662 317 P HA 0.287 nan 4.420 nan 0.000 0.276 317 P C -0.312 176.919 177.300 -0.114 0.000 1.244 317 P CA -0.648 62.397 63.100 -0.092 0.000 0.801 317 P CB 0.876 32.559 31.700 -0.030 0.000 1.006 318 N N -0.571 118.012 118.700 -0.195 0.000 2.460 318 N HA 0.075 4.815 4.740 0.000 0.000 0.193 318 N C -0.291 175.144 175.510 -0.125 0.000 1.080 318 N CA 0.625 53.593 53.050 -0.137 0.000 0.869 318 N CB 0.241 38.648 38.487 -0.133 0.000 1.201 318 N HN 0.430 nan 8.380 nan 0.000 0.457 319 D N 0.897 121.173 120.400 -0.206 0.000 2.272 319 D HA 0.177 4.817 4.640 0.000 0.000 0.247 319 D C -0.040 176.284 176.300 0.041 0.000 0.990 319 D CA -0.288 53.665 54.000 -0.078 0.000 0.931 319 D CB 1.570 42.337 40.800 -0.055 0.000 1.195 319 D HN -0.146 nan 8.370 nan 0.000 0.477 320 Q N 0.806 120.661 119.800 0.093 0.000 2.293 320 Q HA 0.307 4.647 4.340 0.000 0.000 0.251 320 Q C -2.515 173.596 176.000 0.184 0.000 0.930 320 Q CA -1.351 54.519 55.803 0.112 0.000 0.893 320 Q CB 0.824 29.602 28.738 0.067 0.000 1.215 320 Q HN 0.001 nan 8.270 nan 0.000 0.425 321 P HA 0.070 nan 4.420 nan 0.000 0.264 321 P C -1.249 176.087 177.300 0.060 0.000 1.193 321 P CA 0.298 63.468 63.100 0.116 0.000 0.763 321 P CB 0.519 32.263 31.700 0.072 0.000 0.810 322 R N 3.110 123.624 120.500 0.024 0.000 2.363 322 R HA 0.341 4.681 4.340 0.000 0.000 0.297 322 R C -0.171 176.115 176.300 -0.024 0.000 1.208 322 R CA -0.465 55.642 56.100 0.011 0.000 1.121 322 R CB 0.312 30.629 30.300 0.028 0.000 1.124 322 R HN 0.431 nan 8.270 nan 0.000 0.561 323 L N 1.953 123.165 121.223 -0.019 0.000 2.492 323 L HA 0.013 4.353 4.340 0.000 0.000 0.280 323 L C 0.104 176.959 176.870 -0.025 0.000 1.240 323 L CA 0.119 54.942 54.840 -0.028 0.000 0.831 323 L CB 0.230 42.277 42.059 -0.020 0.000 1.100 323 L HN 0.660 nan 8.230 nan 0.000 0.505 324 D N 0.676 121.058 120.400 -0.030 0.000 2.982 324 D HA -0.151 4.489 4.640 0.000 0.000 0.207 324 D C -2.300 173.991 176.300 -0.015 0.000 1.258 324 D CA 0.053 54.039 54.000 -0.024 0.000 0.758 324 D CB -1.001 39.787 40.800 -0.020 0.000 0.886 324 D HN 0.295 nan 8.370 nan 0.000 0.389 325 P HA 0.003 nan 4.420 nan 0.000 0.269 325 P C -0.027 177.276 177.300 0.005 0.000 1.209 325 P CA -0.099 62.998 63.100 -0.005 0.000 0.776 325 P CB 0.627 32.321 31.700 -0.009 0.000 0.876 326 E N 1.870 122.078 120.200 0.012 0.000 2.217 326 E HA 0.143 4.493 4.350 0.000 0.000 0.279 326 E C -0.869 175.748 176.600 0.027 0.000 1.068 326 E CA -0.369 56.042 56.400 0.019 0.000 0.882 326 E CB 0.336 30.049 29.700 0.021 0.000 1.039 326 E HN 0.113 nan 8.360 nan 0.000 0.418 327 V N 7.399 127.331 119.914 0.030 0.000 2.284 327 V HA 0.151 4.271 4.120 0.000 0.000 0.260 327 V C 1.282 177.409 176.094 0.056 0.000 1.084 327 V CA -0.208 62.114 62.300 0.037 0.000 0.894 327 V CB 0.513 32.354 31.823 0.029 0.000 1.119 327 V HN 0.721 nan 8.190 nan 0.000 0.484 328 R N 2.383 122.926 120.500 0.073 0.000 2.189 328 R HA 0.016 4.356 4.340 0.000 0.000 0.223 328 R C -0.083 176.329 176.300 0.187 0.000 1.092 328 R CA 0.981 57.141 56.100 0.100 0.000 0.989 328 R CB 0.209 30.559 30.300 0.084 0.000 0.876 328 R HN 0.615 nan 8.270 nan 0.000 0.457 329 Y N -1.136 119.162 120.300 -0.003 0.000 2.465 329 Y HA 0.248 4.798 4.550 0.000 0.000 0.323 329 Y C -1.771 174.102 175.900 -0.045 0.000 1.191 329 Y CA -1.277 56.810 58.100 -0.021 0.000 1.082 329 Y CB 1.397 39.843 38.460 -0.023 0.000 1.334 329 Y HN -0.369 nan 8.280 nan 0.000 0.449 330 V N 4.792 124.214 119.914 -0.821 0.000 2.487 330 V HA 0.472 4.592 4.120 0.000 0.000 0.298 330 V C -0.154 175.239 176.094 -1.168 0.000 1.028 330 V CA -0.781 61.074 62.300 -0.741 0.000 0.860 330 V CB 1.737 33.355 31.823 -0.341 0.000 0.991 330 V HN 0.806 nan 8.190 nan 0.000 0.427 331 S N 3.446 118.565 115.700 -0.969 0.000 2.565 331 S HA 0.332 4.802 4.470 0.000 0.000 0.274 331 S C 0.711 175.116 174.600 -0.325 0.000 1.309 331 S CA -0.402 57.386 58.200 -0.686 0.000 1.043 331 S CB 0.328 63.099 63.200 -0.714 0.000 0.939 331 S HN 0.794 nan 8.310 nan 0.000 0.504 332 N N 2.101 120.699 118.700 -0.169 0.000 2.160 332 N HA 0.062 4.802 4.740 0.000 0.000 0.226 332 N C -0.277 175.197 175.510 -0.060 0.000 1.256 332 N CA -0.151 52.828 53.050 -0.118 0.000 0.890 332 N CB 0.529 38.956 38.487 -0.100 0.000 1.116 332 N HN 0.761 nan 8.380 nan 0.000 0.517 333 E N 1.646 121.841 120.200 -0.008 0.000 2.442 333 E HA -0.018 4.332 4.350 0.000 0.000 0.262 333 E C 0.074 176.684 176.600 0.018 0.000 1.004 333 E CA 0.113 56.531 56.400 0.031 0.000 0.928 333 E CB 0.683 30.435 29.700 0.085 0.000 0.937 333 E HN -0.013 nan 8.360 nan 0.000 0.446 334 S N 3.069 118.776 115.700 0.011 0.000 2.558 334 S HA -0.047 4.423 4.470 0.000 0.000 0.287 334 S C 0.539 175.163 174.600 0.040 0.000 1.321 334 S CA -0.260 57.944 58.200 0.007 0.000 1.048 334 S CB 0.305 63.509 63.200 0.007 0.000 0.844 334 S HN 0.580 nan 8.310 nan 0.000 0.512 335 N N 2.712 121.445 118.700 0.055 0.000 2.313 335 N HA 0.152 4.892 4.740 0.000 0.000 0.207 335 N C -0.756 174.791 175.510 0.062 0.000 1.141 335 N CA 0.202 53.301 53.050 0.083 0.000 0.830 335 N CB 0.338 38.907 38.487 0.138 0.000 1.008 335 N HN 0.606 nan 8.380 nan 0.000 0.481 336 Q N -0.132 119.695 119.800 0.045 0.000 2.363 336 Q HA 0.665 5.005 4.340 0.000 0.000 0.265 336 Q C -0.042 175.975 176.000 0.029 0.000 1.032 336 Q CA -0.725 55.099 55.803 0.035 0.000 0.746 336 Q CB 1.901 30.657 28.738 0.029 0.000 1.237 336 Q HN 0.193 nan 8.270 nan 0.000 0.475 337 G N 0.000 108.816 108.800 0.027 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 45.114 45.100 0.023 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925