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 1m1k_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 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 0.702 120.500 119.800 -0.004 0.000 2.344 2 Q HA -0.066 4.274 4.340 0.000 0.000 0.320 2 Q C -2.288 173.709 176.000 -0.005 0.000 1.238 2 Q CA 0.414 56.214 55.803 -0.006 0.000 0.798 2 Q CB -1.316 27.417 28.738 -0.008 0.000 0.929 2 Q HN 0.321 nan 8.270 nan 0.000 0.314 3 P HA 0.135 nan 4.420 nan 0.000 0.269 3 P C -0.085 177.213 177.300 -0.003 0.000 1.209 3 P CA 0.008 63.107 63.100 -0.002 0.000 0.776 3 P CB 0.698 32.398 31.700 0.000 0.000 0.876 4 S N 1.905 117.604 115.700 -0.002 0.000 2.596 4 S HA 0.399 4.869 4.470 0.000 0.000 0.260 4 S C 0.189 174.789 174.600 -0.000 0.000 1.336 4 S CA -0.175 58.024 58.200 -0.002 0.000 0.993 4 S CB 0.201 63.401 63.200 -0.001 0.000 0.923 4 S HN 0.535 nan 8.310 nan 0.000 0.567 5 R N 0.904 121.404 120.500 0.000 0.000 2.907 5 R HA 0.229 4.569 4.340 0.000 0.000 0.246 5 R C -3.338 172.964 176.300 0.004 0.000 1.082 5 R CA -1.069 55.033 56.100 0.003 0.000 1.003 5 R CB 0.189 30.490 30.300 0.002 0.000 1.261 5 R HN 0.461 nan 8.270 nan 0.000 0.474 6 P HA 0.143 nan 4.420 nan 0.000 0.269 6 P C -0.720 176.588 177.300 0.013 0.000 1.215 6 P CA -0.395 62.713 63.100 0.014 0.000 0.780 6 P CB 0.449 32.162 31.700 0.021 0.000 0.898 7 R N 1.257 121.763 120.500 0.010 0.000 2.893 7 R HA 0.247 4.587 4.340 0.000 0.000 0.279 7 R C -0.187 176.130 176.300 0.027 0.000 1.076 7 R CA 0.120 56.221 56.100 0.001 0.000 1.203 7 R CB -0.089 30.203 30.300 -0.013 0.000 1.137 7 R HN 0.138 nan 8.270 nan 0.000 0.541 8 K N 0.782 121.197 120.400 0.024 0.000 2.234 8 K HA 0.415 4.735 4.320 0.000 0.000 0.277 8 K C 0.066 176.786 176.600 0.200 0.000 1.038 8 K CA 0.396 56.737 56.287 0.089 0.000 0.888 8 K CB 0.998 33.546 32.500 0.080 0.000 1.091 8 K HN 0.953 nan 8.250 nan 0.000 0.467 9 G N 1.444 110.394 108.800 0.250 0.000 2.731 9 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 9 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 9 G C -0.316 174.787 174.900 0.338 0.000 1.395 9 G CA -0.319 45.012 45.100 0.385 0.000 0.870 9 G HN 0.554 nan 8.290 nan 0.000 0.591 10 S N -0.469 115.412 115.700 0.302 0.000 2.584 10 S HA 0.550 5.020 4.470 0.000 0.000 0.273 10 S C 0.985 175.814 174.600 0.382 0.000 1.311 10 S CA -0.597 57.786 58.200 0.305 0.000 1.034 10 S CB 0.999 64.428 63.200 0.382 0.000 0.939 10 S HN 1.024 nan 8.310 nan 0.000 0.513 11 L N 4.564 125.940 121.223 0.254 0.000 2.818 11 L HA 0.411 4.751 4.340 0.000 0.000 0.243 11 L C 1.707 178.652 176.870 0.126 0.000 1.185 11 L CA 0.502 55.467 54.840 0.208 0.000 0.988 11 L CB -0.073 42.048 42.059 0.104 0.000 1.292 11 L HN 0.928 nan 8.230 nan 0.000 0.519 12 G N -2.151 106.716 108.800 0.111 0.000 3.126 12 G HA2 -0.009 3.951 3.960 0.000 0.000 0.224 12 G HA3 -0.009 3.951 3.960 0.000 0.000 0.224 12 G C 0.493 175.168 174.900 -0.376 0.000 1.142 12 G CA 0.056 45.064 45.100 -0.154 0.000 0.759 12 G HN 0.236 nan 8.290 nan 0.000 0.550 13 F N 1.293 121.225 119.950 -0.029 0.000 2.908 13 F HA 0.514 5.041 4.527 0.000 0.000 0.328 13 F C 1.064 176.794 175.800 -0.117 0.000 1.211 13 F CA -1.061 56.885 58.000 -0.090 0.000 1.291 13 F CB 0.992 39.902 39.000 -0.149 0.000 0.962 13 F HN 0.089 nan 8.300 nan 0.000 0.505 14 G N 0.120 108.963 108.800 0.072 0.000 2.788 14 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 14 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 14 G C -2.396 172.528 174.900 0.041 0.000 1.305 14 G CA -1.336 43.800 45.100 0.059 0.000 1.005 14 G HN -0.051 nan 8.290 nan 0.000 0.496 15 P HA 0.267 nan 4.420 nan 0.000 0.269 15 P C -0.487 176.841 177.300 0.047 0.000 1.209 15 P CA -0.428 62.719 63.100 0.079 0.000 0.776 15 P CB 1.079 32.827 31.700 0.081 0.000 0.876 16 R N 1.371 121.893 120.500 0.037 0.000 4.576 16 R HA 0.065 4.405 4.340 0.000 0.000 0.185 16 R C 0.893 177.295 176.300 0.170 0.000 1.837 16 R CA 0.096 56.152 56.100 -0.074 0.000 1.520 16 R CB -0.695 29.512 30.300 -0.155 0.000 1.403 16 R HN 0.474 nan 8.270 nan 0.000 0.831 17 K N -0.683 119.834 120.400 0.195 0.000 2.211 17 K HA 0.414 4.734 4.320 0.000 0.000 0.237 17 K C -0.492 176.254 176.600 0.244 0.000 1.002 17 K CA -0.917 55.489 56.287 0.199 0.000 0.885 17 K CB 1.398 33.973 32.500 0.125 0.000 1.136 17 K HN -0.019 nan 8.250 nan 0.000 0.448 18 R N 0.982 121.573 120.500 0.152 0.000 2.585 18 R HA -0.021 4.319 4.340 0.000 0.000 0.275 18 R C 0.165 176.580 176.300 0.191 0.000 1.018 18 R CA 0.150 56.355 56.100 0.176 0.000 1.072 18 R CB 0.615 30.990 30.300 0.125 0.000 0.953 18 R HN 0.652 nan 8.270 nan 0.000 0.419 19 S N 1.066 116.877 115.700 0.186 0.000 2.572 19 S HA -0.020 4.450 4.470 0.000 0.000 0.279 19 S C 1.128 175.785 174.600 0.096 0.000 1.341 19 S CA -0.348 57.881 58.200 0.048 0.000 1.043 19 S CB 1.041 64.128 63.200 -0.188 0.000 0.887 19 S HN 0.607 nan 8.310 nan 0.000 0.516 20 T N 3.264 117.846 114.554 0.047 0.000 2.942 20 T HA 0.096 4.446 4.350 0.000 0.000 0.265 20 T C 0.222 174.946 174.700 0.040 0.000 1.062 20 T CA 0.778 62.909 62.100 0.052 0.000 1.139 20 T CB 0.026 68.914 68.868 0.035 0.000 0.883 20 T HN 0.495 nan 8.240 nan 0.000 0.468 21 S N 0.549 116.247 115.700 -0.004 0.000 2.561 21 S HA 0.275 4.745 4.470 0.000 0.000 0.303 21 S C 0.599 175.155 174.600 -0.074 0.000 1.110 21 S CA -0.708 57.483 58.200 -0.014 0.000 1.034 21 S CB 2.391 65.578 63.200 -0.022 0.000 1.010 21 S HN 0.376 nan 8.310 nan 0.000 0.482 22 E N 2.209 122.386 120.200 -0.038 0.000 2.338 22 E HA -0.071 4.279 4.350 0.000 0.000 0.197 22 E C -0.098 176.425 176.600 -0.129 0.000 1.007 22 E CA 0.770 57.106 56.400 -0.106 0.000 0.849 22 E CB 0.282 30.002 29.700 0.033 0.000 0.774 22 E HN 0.474 nan 8.360 nan 0.000 0.506 23 T N 2.773 117.273 114.554 -0.091 0.000 2.767 23 T HA 0.291 4.641 4.350 0.000 0.000 0.288 23 T C -2.514 172.098 174.700 -0.146 0.000 0.963 23 T CA -1.596 60.438 62.100 -0.109 0.000 1.019 23 T CB 1.649 70.485 68.868 -0.054 0.000 0.923 23 T HN 0.013 nan 8.240 nan 0.000 0.468 24 P HA 0.240 nan 4.420 nan 0.000 0.269 24 P C -0.524 176.601 177.300 -0.292 0.000 1.215 24 P CA -0.471 62.451 63.100 -0.297 0.000 0.780 24 P CB 0.524 31.970 31.700 -0.423 0.000 0.898 25 R N 2.557 122.877 120.500 -0.301 0.000 2.576 25 R HA 0.320 4.660 4.340 0.000 0.000 0.283 25 R C -0.475 175.670 176.300 -0.258 0.000 1.493 25 R CA -0.599 55.380 56.100 -0.201 0.000 1.170 25 R CB -0.255 30.001 30.300 -0.073 0.000 1.189 25 R HN 0.443 nan 8.270 nan 0.000 0.542 26 F N 1.873 121.694 119.950 -0.216 0.000 2.646 26 F HA -0.147 4.380 4.527 0.000 0.000 0.363 26 F C 1.847 177.392 175.800 -0.425 0.000 1.143 26 F CA 0.778 58.522 58.000 -0.427 0.000 1.356 26 F CB 0.520 39.002 39.000 -0.864 0.000 1.055 26 F HN 0.537 nan 8.300 nan 0.000 0.606 27 N N -0.898 117.699 118.700 -0.172 0.000 2.200 27 N HA 0.240 4.980 4.740 0.000 0.000 0.224 27 N C -0.874 174.497 175.510 -0.232 0.000 1.179 27 N CA -0.225 52.727 53.050 -0.163 0.000 0.877 27 N CB 0.672 39.105 38.487 -0.091 0.000 1.072 27 N HN 0.324 nan 8.380 nan 0.000 0.519 28 S N -0.551 114.887 115.700 -0.436 0.000 2.537 28 S HA 0.451 4.921 4.470 0.000 0.000 0.271 28 S C -1.943 172.263 174.600 -0.658 0.000 1.148 28 S CA -0.778 57.193 58.200 -0.381 0.000 0.868 28 S CB 0.927 64.018 63.200 -0.182 0.000 1.115 28 S HN 0.341 nan 8.310 nan 0.000 0.461 29 W N 1.155 122.428 121.300 -0.045 0.000 2.962 29 W HA 0.553 5.213 4.660 0.000 0.000 0.341 29 W C -2.543 173.932 176.519 -0.073 0.000 1.155 29 W CA -1.899 55.396 57.345 -0.084 0.000 1.165 29 W CB 0.264 29.684 29.460 -0.066 0.000 1.435 29 W HN 0.427 nan 8.180 nan 0.000 0.546 30 P HA 0.051 nan 4.420 nan 0.000 0.272 30 P C -0.277 177.069 177.300 0.076 0.000 1.248 30 P CA -0.189 62.967 63.100 0.093 0.000 0.799 30 P CB 0.412 32.151 31.700 0.066 0.000 0.997 31 S N -0.776 114.946 115.700 0.037 0.000 2.585 31 S HA 0.230 4.700 4.470 0.000 0.000 0.277 31 S C -0.208 174.394 174.600 0.003 0.000 1.241 31 S CA -0.806 57.407 58.200 0.022 0.000 1.041 31 S CB 0.382 63.590 63.200 0.013 0.000 0.987 31 S HN 0.265 nan 8.310 nan 0.000 0.512 32 D N 2.528 122.924 120.400 -0.006 0.000 2.489 32 D HA 0.131 4.771 4.640 0.000 0.000 0.237 32 D C 0.130 176.416 176.300 -0.024 0.000 1.212 32 D CA 0.310 54.297 54.000 -0.023 0.000 1.058 32 D CB 0.184 40.968 40.800 -0.026 0.000 1.098 32 D HN 0.558 nan 8.370 nan 0.000 0.509 33 D N 0.943 121.327 120.400 -0.028 0.000 2.733 33 D HA 0.056 4.696 4.640 0.000 0.000 0.262 33 D C 1.494 177.770 176.300 -0.039 0.000 1.497 33 D CA 0.075 54.059 54.000 -0.028 0.000 1.101 33 D CB 0.341 41.128 40.800 -0.022 0.000 1.014 33 D HN 0.312 nan 8.370 nan 0.000 0.319 34 G N 0.432 109.204 108.800 -0.047 0.000 2.335 34 G HA2 -0.049 3.911 3.960 0.000 0.000 0.285 34 G HA3 -0.049 3.911 3.960 0.000 0.000 0.285 34 G C 0.195 175.049 174.900 -0.076 0.000 1.448 34 G CA -0.113 44.951 45.100 -0.060 0.000 1.070 34 G HN 0.287 nan 8.290 nan 0.000 0.564 35 Q N 0.329 120.070 119.800 -0.097 0.000 2.417 35 Q HA 0.217 4.557 4.340 0.000 0.000 0.241 35 Q C -2.167 173.736 176.000 -0.162 0.000 1.008 35 Q CA -1.282 54.443 55.803 -0.130 0.000 0.901 35 Q CB 0.336 28.983 28.738 -0.151 0.000 1.259 35 Q HN 0.203 nan 8.270 nan 0.000 0.489 36 P HA 0.077 nan 4.420 nan 0.000 0.265 36 P C -0.710 176.433 177.300 -0.261 0.000 1.187 36 P CA 0.339 63.319 63.100 -0.201 0.000 0.766 36 P CB 0.507 32.076 31.700 -0.219 0.000 0.820 37 G N 0.512 109.282 108.800 -0.050 0.000 2.556 37 G HA2 0.343 4.303 3.960 0.000 0.000 0.294 37 G HA3 0.343 4.303 3.960 0.000 0.000 0.294 37 G C -1.411 173.482 174.900 -0.012 0.000 1.516 37 G CA -0.617 44.491 45.100 0.013 0.000 0.824 37 G HN 0.322 nan 8.290 nan 0.000 0.535 38 V N 0.975 120.879 119.914 -0.017 0.000 2.572 38 V HA 0.144 4.264 4.120 0.000 0.000 0.291 38 V C 0.883 176.934 176.094 -0.071 0.000 1.039 38 V CA 0.341 62.596 62.300 -0.075 0.000 1.055 38 V CB 1.317 33.099 31.823 -0.068 0.000 0.969 38 V HN 0.740 nan 8.190 nan 0.000 0.482 39 Q N 3.357 123.100 119.800 -0.095 0.000 2.412 39 Q HA 0.469 4.809 4.340 0.000 0.000 0.298 39 Q C 0.560 176.677 176.000 0.195 0.000 0.938 39 Q CA 0.046 55.841 55.803 -0.013 0.000 0.968 39 Q CB 0.735 29.457 28.738 -0.026 0.000 1.187 39 Q HN 0.988 nan 8.270 nan 0.000 0.421 40 G N 0.156 109.121 108.800 0.274 0.000 2.338 40 G HA2 0.416 4.376 3.960 0.000 0.000 0.295 40 G HA3 0.416 4.376 3.960 0.000 0.000 0.295 40 G C -2.173 173.136 174.900 0.682 0.000 1.461 40 G CA -0.616 44.807 45.100 0.538 0.000 0.817 40 G HN 0.102 nan 8.290 nan 0.000 0.556 41 F N -0.354 119.916 119.950 0.534 0.000 2.817 41 F HA 0.860 5.387 4.527 0.000 0.000 0.317 41 F C -0.534 175.525 175.800 0.431 0.000 1.168 41 F CA 0.151 58.401 58.000 0.415 0.000 0.911 41 F CB 1.606 40.819 39.000 0.355 0.000 1.337 41 F HN 1.348 nan 8.300 nan 0.000 0.464 42 A N 0.568 123.247 122.820 -0.236 0.000 2.564 42 A HA 0.992 5.312 4.320 0.000 0.000 0.288 42 A C -0.872 176.664 177.584 -0.080 0.000 1.164 42 A CA -0.233 51.767 52.037 -0.061 0.000 0.712 42 A CB 1.472 20.342 19.000 -0.218 0.000 1.303 42 A HN 1.789 nan 8.150 nan 0.000 0.418 43 G N -1.745 107.003 108.800 -0.087 0.000 2.489 43 G HA2 0.555 4.515 3.960 0.000 0.000 0.305 43 G HA3 0.555 4.515 3.960 0.000 0.000 0.305 43 G C -2.331 172.400 174.900 -0.282 0.000 1.311 43 G CA -0.439 44.660 45.100 -0.002 0.000 0.813 43 G HN 0.745 nan 8.290 nan 0.000 0.480 44 Y N 0.469 120.811 120.300 0.069 0.000 2.361 44 Y HA 0.537 5.087 4.550 0.000 0.000 0.337 44 Y C 0.569 176.438 175.900 -0.052 0.000 0.965 44 Y CA -0.861 57.256 58.100 0.028 0.000 1.091 44 Y CB 2.265 40.778 38.460 0.089 0.000 1.182 44 Y HN 0.563 nan 8.280 nan 0.000 0.450 45 K N 1.642 122.039 120.400 -0.005 0.000 2.489 45 K HA 0.322 4.642 4.320 0.000 0.000 0.278 45 K C 0.275 176.570 176.600 -0.508 0.000 1.000 45 K CA 0.806 56.979 56.287 -0.190 0.000 1.012 45 K CB 0.592 32.993 32.500 -0.165 0.000 0.903 45 K HN 0.932 nan 8.250 nan 0.000 0.485 46 A N 3.323 125.682 122.820 -0.769 0.000 1.995 46 A HA 0.449 4.769 4.320 0.000 0.000 0.200 46 A C 0.654 177.555 177.584 -1.139 0.000 1.566 46 A CA 0.895 52.025 52.037 -1.512 0.000 0.895 46 A CB 0.339 18.550 19.000 -1.315 0.000 1.046 46 A HN 0.868 nan 8.150 nan 0.000 0.523 47 G N -1.552 106.679 108.800 -0.949 0.000 2.335 47 G HA2 0.472 4.432 3.960 0.000 0.000 0.291 47 G HA3 0.472 4.432 3.960 0.000 0.000 0.291 47 G C -1.415 173.297 174.900 -0.313 0.000 1.261 47 G CA -0.445 44.295 45.100 -0.599 0.000 0.871 47 G HN 0.221 nan 8.290 nan 0.000 0.491 48 M N 0.507 120.108 119.600 0.001 0.000 2.572 48 M HA 0.720 5.200 4.480 0.000 0.000 0.299 48 M C -0.226 176.202 176.300 0.213 0.000 1.205 48 M CA -0.637 54.710 55.300 0.077 0.000 0.876 48 M CB 2.837 35.461 32.600 0.040 0.000 1.728 48 M HN 1.100 nan 8.290 nan 0.000 0.458 49 T N -2.544 112.110 114.554 0.168 0.000 2.677 49 T HA 0.553 4.903 4.350 0.000 0.000 0.305 49 T C -1.447 173.377 174.700 0.206 0.000 1.569 49 T CA -1.069 61.151 62.100 0.199 0.000 0.984 49 T CB 1.519 70.450 68.868 0.104 0.000 1.629 49 T HN 0.811 nan 8.240 nan 0.000 0.494 50 H N -1.007 118.050 119.070 -0.020 0.000 2.771 50 H HA 0.895 5.451 4.556 0.000 0.000 0.367 50 H C -1.257 174.030 175.328 -0.067 0.000 1.172 50 H CA -1.389 54.646 56.048 -0.022 0.000 1.186 50 H CB 1.329 31.095 29.762 0.006 0.000 1.790 50 H HN 0.726 nan 8.280 nan 0.000 0.556 51 V N 1.132 121.035 119.914 -0.017 0.000 2.962 51 V HA 0.458 4.578 4.120 0.000 0.000 0.313 51 V C -1.057 175.050 176.094 0.021 0.000 1.099 51 V CA -0.763 61.476 62.300 -0.102 0.000 0.971 51 V CB 2.204 33.990 31.823 -0.061 0.000 1.028 51 V HN 0.651 nan 8.190 nan 0.000 0.430 52 V N 6.582 126.527 119.914 0.051 0.000 2.439 52 V HA 0.559 4.679 4.120 0.000 0.000 0.282 52 V C -0.306 175.833 176.094 0.076 0.000 1.039 52 V CA -0.379 61.986 62.300 0.108 0.000 0.913 52 V CB 1.210 33.134 31.823 0.169 0.000 0.983 52 V HN 0.677 nan 8.190 nan 0.000 0.460 53 L N 4.471 125.733 121.223 0.065 0.000 2.301 53 L HA 0.633 4.973 4.340 0.000 0.000 0.264 53 L C -0.238 176.659 176.870 0.045 0.000 1.016 53 L CA -0.515 54.355 54.840 0.049 0.000 0.821 53 L CB 2.238 44.322 42.059 0.041 0.000 1.346 53 L HN 0.364 nan 8.230 nan 0.000 0.429 54 V N 1.945 121.881 119.914 0.036 0.000 2.383 54 V HA 0.273 4.393 4.120 0.000 0.000 0.275 54 V C 0.360 176.472 176.094 0.030 0.000 1.036 54 V CA -0.932 61.386 62.300 0.031 0.000 0.889 54 V CB 1.017 32.856 31.823 0.026 0.000 0.985 54 V HN 0.691 nan 8.190 nan 0.000 0.459 55 N N 4.083 122.802 118.700 0.031 0.000 2.315 55 N HA -0.110 4.630 4.740 0.000 0.000 0.270 55 N C 0.723 176.250 175.510 0.028 0.000 1.329 55 N CA 0.537 53.605 53.050 0.031 0.000 0.860 55 N CB 0.645 39.150 38.487 0.030 0.000 1.095 55 N HN 0.803 nan 8.380 nan 0.000 0.487 56 D N 2.592 123.010 120.400 0.031 0.000 2.338 56 D HA -0.067 4.573 4.640 0.000 0.000 0.208 56 D C -0.187 176.133 176.300 0.033 0.000 0.997 56 D CA 0.155 54.172 54.000 0.028 0.000 0.880 56 D CB 0.292 41.107 40.800 0.025 0.000 0.980 56 D HN 0.650 nan 8.370 nan 0.000 0.509 57 E N 2.023 122.247 120.200 0.040 0.000 2.383 57 E HA -0.018 4.332 4.350 0.000 0.000 0.257 57 E C -1.504 175.116 176.600 0.033 0.000 1.079 57 E CA -1.234 55.191 56.400 0.043 0.000 0.934 57 E CB 1.239 30.967 29.700 0.046 0.000 0.978 57 E HN 0.138 nan 8.360 nan 0.000 0.462 58 P HA -0.143 nan 4.420 nan 0.000 0.225 58 P C 0.104 177.417 177.300 0.022 0.000 1.148 58 P CA 0.990 64.105 63.100 0.024 0.000 0.779 58 P CB 0.371 32.085 31.700 0.024 0.000 0.780 59 N N -0.630 118.084 118.700 0.024 0.000 2.280 59 N HA 0.014 4.754 4.740 0.000 0.000 0.192 59 N C 0.506 176.027 175.510 0.020 0.000 1.109 59 N CA 0.211 53.273 53.050 0.020 0.000 0.855 59 N CB 0.284 38.783 38.487 0.019 0.000 0.974 59 N HN 0.083 nan 8.380 nan 0.000 0.482 60 S N 1.615 117.329 115.700 0.023 0.000 2.513 60 S HA 0.297 4.767 4.470 0.000 0.000 0.276 60 S C -1.762 172.849 174.600 0.019 0.000 1.254 60 S CA -1.315 56.898 58.200 0.022 0.000 1.053 60 S CB 1.460 64.675 63.200 0.026 0.000 0.958 60 S HN -0.106 nan 8.310 nan 0.000 0.491 61 P HA 0.068 nan 4.420 nan 0.000 0.231 61 P C 0.424 177.733 177.300 0.016 0.000 1.158 61 P CA 0.731 63.840 63.100 0.015 0.000 0.763 61 P CB 0.105 31.813 31.700 0.014 0.000 0.805 62 R N -0.412 120.099 120.500 0.018 0.000 2.437 62 R HA 0.093 4.433 4.340 0.000 0.000 0.257 62 R C 0.408 176.721 176.300 0.021 0.000 0.927 62 R CA -0.181 55.930 56.100 0.020 0.000 1.078 62 R CB 0.008 30.321 30.300 0.022 0.000 1.161 62 R HN 0.341 nan 8.270 nan 0.000 0.529 63 E N 0.631 120.843 120.200 0.021 0.000 2.694 63 E HA -0.017 4.333 4.350 0.000 0.000 0.250 63 E C 0.752 177.364 176.600 0.019 0.000 0.963 63 E CA 1.004 57.416 56.400 0.021 0.000 0.949 63 E CB 0.269 29.981 29.700 0.021 0.000 0.911 63 E HN 0.282 nan 8.360 nan 0.000 0.500 64 G N 3.434 112.247 108.800 0.021 0.000 2.213 64 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 64 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 64 G C 0.242 175.154 174.900 0.020 0.000 0.992 64 G CA 0.127 45.238 45.100 0.019 0.000 0.632 64 G HN 0.514 nan 8.290 nan 0.000 0.511 65 M N 0.953 120.566 119.600 0.022 0.000 2.371 65 M HA 0.452 4.932 4.480 0.000 0.000 0.301 65 M C 0.591 176.908 176.300 0.029 0.000 1.173 65 M CA -0.695 54.619 55.300 0.023 0.000 1.020 65 M CB 0.529 33.142 32.600 0.022 0.000 1.490 65 M HN 0.026 nan 8.290 nan 0.000 0.485 66 E N 1.685 121.903 120.200 0.031 0.000 2.425 66 E HA 0.112 4.462 4.350 0.000 0.000 0.258 66 E C -0.844 175.783 176.600 0.045 0.000 1.151 66 E CA 0.405 56.829 56.400 0.040 0.000 0.958 66 E CB 0.627 30.350 29.700 0.039 0.000 0.968 66 E HN 0.491 nan 8.360 nan 0.000 0.451 67 E N -0.023 120.212 120.200 0.057 0.000 2.647 67 E HA 0.107 4.457 4.350 0.000 0.000 0.320 67 E C -1.602 175.044 176.600 0.077 0.000 0.951 67 E CA -0.174 56.262 56.400 0.059 0.000 0.809 67 E CB 1.007 30.736 29.700 0.050 0.000 1.295 67 E HN 0.266 nan 8.360 nan 0.000 0.407 68 T N 2.362 116.969 114.554 0.088 0.000 2.794 68 T HA 0.404 4.754 4.350 0.000 0.000 0.296 68 T C -0.380 174.378 174.700 0.098 0.000 0.949 68 T CA -0.334 61.839 62.100 0.122 0.000 1.101 68 T CB 0.966 69.921 68.868 0.145 0.000 0.905 68 T HN 0.154 nan 8.240 nan 0.000 0.516 69 V N 6.404 126.384 119.914 0.109 0.000 2.638 69 V HA 0.389 4.509 4.120 0.000 0.000 0.306 69 V C -2.407 173.747 176.094 0.100 0.000 1.052 69 V CA -2.276 60.075 62.300 0.084 0.000 0.885 69 V CB 2.049 33.911 31.823 0.065 0.000 0.999 69 V HN 0.661 nan 8.190 nan 0.000 0.424 70 P HA 0.432 nan 4.420 nan 0.000 0.275 70 P C -1.155 176.181 177.300 0.059 0.000 1.228 70 P CA -0.133 63.011 63.100 0.074 0.000 0.786 70 P CB 1.017 32.740 31.700 0.039 0.000 0.927 71 V N 2.211 122.159 119.914 0.057 0.000 2.888 71 V HA 0.374 4.494 4.120 0.000 0.000 0.309 71 V C -0.273 175.827 176.094 0.011 0.000 1.114 71 V CA -0.471 61.849 62.300 0.033 0.000 0.940 71 V CB 2.579 34.419 31.823 0.028 0.000 1.021 71 V HN 0.414 nan 8.190 nan 0.000 0.426 72 T N 3.164 117.713 114.554 -0.009 0.000 2.795 72 T HA 0.532 4.882 4.350 0.000 0.000 0.282 72 T C -0.293 174.362 174.700 -0.075 0.000 0.980 72 T CA -0.335 61.730 62.100 -0.059 0.000 1.012 72 T CB 1.524 70.352 68.868 -0.065 0.000 0.936 72 T HN 0.381 nan 8.240 nan 0.000 0.457 73 V N 5.359 125.164 119.914 -0.182 0.000 2.406 73 V HA 0.440 4.560 4.120 0.000 0.000 0.272 73 V C 0.001 175.965 176.094 -0.217 0.000 1.043 73 V CA -0.466 61.711 62.300 -0.206 0.000 0.915 73 V CB 0.556 32.161 31.823 -0.364 0.000 0.988 73 V HN 0.762 nan 8.190 nan 0.000 0.466 74 I N 4.193 124.743 120.570 -0.033 0.000 2.447 74 I HA 0.354 4.524 4.170 0.000 0.000 0.287 74 I C 0.094 176.298 176.117 0.144 0.000 1.023 74 I CA -0.516 60.806 61.300 0.036 0.000 1.083 74 I CB 2.046 40.150 38.000 0.173 0.000 1.245 74 I HN 0.581 nan 8.210 nan 0.000 0.434 75 E N 4.995 125.286 120.200 0.152 0.000 2.166 75 E HA 0.115 4.465 4.350 0.000 0.000 0.279 75 E C -0.051 176.709 176.600 0.265 0.000 1.095 75 E CA -0.021 56.517 56.400 0.231 0.000 0.888 75 E CB 0.567 30.419 29.700 0.253 0.000 1.041 75 E HN 0.554 nan 8.360 nan 0.000 0.414 76 T N 0.782 115.480 114.554 0.240 0.000 3.326 76 T HA 0.312 4.662 4.350 0.000 0.000 0.274 76 T C -2.492 172.387 174.700 0.298 0.000 1.608 76 T CA -2.083 60.191 62.100 0.291 0.000 1.433 76 T CB 0.212 69.217 68.868 0.229 0.000 1.034 76 T HN 0.094 nan 8.240 nan 0.000 0.694 77 P HA 0.273 nan 4.420 nan 0.000 0.272 77 P C -2.502 174.924 177.300 0.210 0.000 1.254 77 P CA -1.200 61.998 63.100 0.162 0.000 0.795 77 P CB -0.344 31.426 31.700 0.116 0.000 1.022 78 P HA 0.174 nan 4.420 nan 0.000 0.272 78 P C -0.319 176.950 177.300 -0.052 0.000 1.223 78 P CA 0.595 63.760 63.100 0.109 0.000 0.784 78 P CB 0.368 32.082 31.700 0.024 0.000 0.923 79 M N 1.533 120.996 119.600 -0.230 0.000 2.861 79 M HA 0.529 5.009 4.480 0.000 0.000 0.294 79 M C 0.067 176.212 176.300 -0.259 0.000 1.185 79 M CA -0.750 54.319 55.300 -0.385 0.000 0.809 79 M CB 1.859 34.127 32.600 -0.553 0.000 1.722 79 M HN 0.111 nan 8.290 nan 0.000 0.496 80 R N 0.207 120.609 120.500 -0.163 0.000 2.510 80 R HA 0.513 4.853 4.340 0.000 0.000 0.294 80 R C -1.252 175.107 176.300 0.099 0.000 1.056 80 R CA -0.563 55.556 56.100 0.032 0.000 0.918 80 R CB 1.804 32.044 30.300 -0.101 0.000 1.187 80 R HN 0.793 nan 8.270 nan 0.000 0.437 81 A N 3.148 126.031 122.820 0.104 0.000 2.544 81 A HA 0.185 4.505 4.320 0.000 0.000 0.301 81 A C 0.988 178.540 177.584 -0.054 0.000 1.368 81 A CA -0.340 51.661 52.037 -0.060 0.000 1.045 81 A CB 0.119 18.975 19.000 -0.240 0.000 1.129 81 A HN 0.569 nan 8.150 nan 0.000 0.540 82 V N 1.379 121.277 119.914 -0.026 0.000 3.573 82 V HA 0.352 4.472 4.120 0.000 0.000 0.270 82 V C 1.039 176.906 176.094 -0.378 0.000 1.221 82 V CA 1.419 63.712 62.300 -0.013 0.000 1.163 82 V CB -1.660 30.321 31.823 0.264 0.000 0.847 82 V HN 1.138 nan 8.190 nan 0.000 0.468 83 A N 0.145 122.656 122.820 -0.515 0.000 2.569 83 A HA 0.610 4.930 4.320 0.000 0.000 0.292 83 A C -1.821 175.496 177.584 -0.444 0.000 1.032 83 A CA -0.382 51.209 52.037 -0.744 0.000 0.669 83 A CB 1.316 19.193 19.000 -1.872 0.000 1.290 83 A HN -0.001 nan 8.150 nan 0.000 0.422 84 L N 1.872 122.902 121.223 -0.321 0.000 2.318 84 L HA 0.642 4.982 4.340 0.000 0.000 0.277 84 L C -0.025 176.760 176.870 -0.142 0.000 1.008 84 L CA -0.281 54.443 54.840 -0.193 0.000 0.846 84 L CB 0.901 42.880 42.059 -0.134 0.000 1.220 84 L HN 0.958 nan 8.230 nan 0.000 0.423 85 R N 4.361 124.789 120.500 -0.121 0.000 2.349 85 R HA 0.754 5.094 4.340 0.000 0.000 0.299 85 R C -0.993 175.269 176.300 -0.063 0.000 1.027 85 R CA -0.242 55.801 56.100 -0.096 0.000 0.958 85 R CB 1.422 31.662 30.300 -0.099 0.000 1.047 85 R HN 0.794 nan 8.270 nan 0.000 0.468 86 A N 4.227 126.985 122.820 -0.104 0.000 2.342 86 A HA 0.519 4.839 4.320 0.000 0.000 0.323 86 A C -1.653 175.850 177.584 -0.134 0.000 1.125 86 A CA -0.605 51.410 52.037 -0.036 0.000 0.785 86 A CB 0.790 19.787 19.000 -0.006 0.000 1.221 86 A HN 0.722 nan 8.150 nan 0.000 0.463 87 Y N 0.431 120.736 120.300 0.009 0.000 2.496 87 Y HA 0.513 5.063 4.550 0.000 0.000 0.331 87 Y C 0.602 176.520 175.900 0.031 0.000 1.140 87 Y CA -0.434 57.682 58.100 0.026 0.000 1.166 87 Y CB 1.731 40.207 38.460 0.028 0.000 1.249 87 Y HN 0.786 nan 8.280 nan 0.000 0.479 88 E N 0.362 120.679 120.200 0.195 0.000 2.248 88 E HA 0.358 4.708 4.350 0.000 0.000 0.267 88 E C -1.737 174.945 176.600 0.137 0.000 0.877 88 E CA -1.099 55.381 56.400 0.134 0.000 0.759 88 E CB 1.506 31.262 29.700 0.093 0.000 1.182 88 E HN 0.361 nan 8.360 nan 0.000 0.418 89 D N 2.932 123.397 120.400 0.108 0.000 2.383 89 D HA 0.162 4.802 4.640 0.000 0.000 0.252 89 D C -0.112 176.243 176.300 0.091 0.000 1.166 89 D CA 0.421 54.476 54.000 0.092 0.000 0.879 89 D CB 1.500 42.339 40.800 0.066 0.000 1.164 89 D HN 0.622 nan 8.370 nan 0.000 0.462 90 T N -1.219 113.396 114.554 0.103 0.000 2.865 90 T HA 0.441 4.791 4.350 0.000 0.000 0.294 90 T C -2.303 172.444 174.700 0.078 0.000 1.119 90 T CA -1.818 60.355 62.100 0.122 0.000 1.007 90 T CB 1.890 70.875 68.868 0.195 0.000 1.225 90 T HN -0.156 nan 8.240 nan 0.000 0.515 91 P HA 0.038 nan 4.420 nan 0.000 0.226 91 P C -0.311 176.689 177.300 -0.500 0.000 1.146 91 P CA 0.942 63.887 63.100 -0.257 0.000 0.773 91 P CB -0.240 31.241 31.700 -0.366 0.000 0.772 92 Y N -1.445 118.876 120.300 0.035 0.000 2.736 92 Y HA 0.502 5.052 4.550 0.000 0.000 0.293 92 Y C 1.563 177.489 175.900 0.044 0.000 1.062 92 Y CA -0.038 58.084 58.100 0.036 0.000 1.247 92 Y CB -0.004 38.478 38.460 0.037 0.000 1.200 92 Y HN -0.052 nan 8.280 nan 0.000 0.552 93 G N 0.537 109.404 108.800 0.112 0.000 2.527 93 G HA2 -0.189 3.771 3.960 0.000 0.000 0.227 93 G HA3 -0.189 3.771 3.960 0.000 0.000 0.227 93 G C -0.681 174.294 174.900 0.124 0.000 1.291 93 G CA -0.937 44.223 45.100 0.099 0.000 0.904 93 G HN 0.202 nan 8.290 nan 0.000 0.577 94 Q N 0.290 120.166 119.800 0.126 0.000 2.230 94 Q HA 0.691 5.031 4.340 0.000 0.000 0.253 94 Q C 0.122 176.286 176.000 0.272 0.000 0.919 94 Q CA -0.351 55.560 55.803 0.180 0.000 0.908 94 Q CB 1.625 30.424 28.738 0.101 0.000 1.245 94 Q HN 0.527 nan 8.270 nan 0.000 0.437 95 R N 1.916 122.603 120.500 0.312 0.000 2.604 95 R HA 0.401 4.741 4.340 0.000 0.000 0.281 95 R C -2.774 173.576 176.300 0.084 0.000 1.020 95 R CA -2.227 54.006 56.100 0.222 0.000 0.899 95 R CB 1.806 32.180 30.300 0.124 0.000 1.205 95 R HN 0.384 nan 8.270 nan 0.000 0.450 96 P HA -0.006 nan 4.420 nan 0.000 0.264 96 P C 0.098 177.284 177.300 -0.190 0.000 1.193 96 P CA 0.174 62.989 63.100 -0.474 0.000 0.763 96 P CB 0.776 32.252 31.700 -0.373 0.000 0.810 97 L N 2.394 123.515 121.223 -0.171 0.000 2.187 97 L HA 0.138 4.478 4.340 0.000 0.000 0.197 97 L C 0.482 177.333 176.870 -0.033 0.000 1.090 97 L CA 1.489 56.296 54.840 -0.055 0.000 0.781 97 L CB 0.212 42.260 42.059 -0.019 0.000 0.956 97 L HN 0.438 nan 8.230 nan 0.000 0.463 98 T N -2.055 112.480 114.554 -0.033 0.000 2.648 98 T HA 0.432 4.782 4.350 0.000 0.000 0.304 98 T C -1.550 173.175 174.700 0.043 0.000 1.312 98 T CA -0.794 61.324 62.100 0.030 0.000 1.023 98 T CB 2.284 71.190 68.868 0.063 0.000 1.612 98 T HN 0.016 nan 8.240 nan 0.000 0.487 99 E N -0.083 120.203 120.200 0.145 0.000 2.343 99 E HA 0.596 4.946 4.350 0.000 0.000 0.278 99 E C -1.673 175.115 176.600 0.313 0.000 0.910 99 E CA -0.834 55.664 56.400 0.164 0.000 0.757 99 E CB 2.766 32.616 29.700 0.250 0.000 1.218 99 E HN 0.326 nan 8.360 nan 0.000 0.435 100 V N 2.602 122.619 119.914 0.172 0.000 2.357 100 V HA 0.387 4.507 4.120 0.000 0.000 0.284 100 V C -0.892 175.313 176.094 0.185 0.000 1.018 100 V CA -0.657 61.825 62.300 0.303 0.000 0.841 100 V CB 0.141 32.033 31.823 0.116 0.000 0.991 100 V HN 0.594 nan 8.190 nan 0.000 0.437 101 W N 2.661 124.127 121.300 0.277 0.000 2.630 101 W HA 0.730 5.390 4.660 0.000 0.000 0.365 101 W C 0.867 177.495 176.519 0.182 0.000 1.270 101 W CA -0.258 57.169 57.345 0.138 0.000 1.291 101 W CB 1.286 30.717 29.460 -0.048 0.000 1.440 101 W HN 0.614 nan 8.180 nan 0.000 0.652 102 T N -3.058 111.730 114.554 0.390 0.000 2.768 102 T HA 0.386 4.736 4.350 0.000 0.000 0.268 102 T C -0.109 174.505 174.700 -0.143 0.000 0.969 102 T CA -0.517 61.631 62.100 0.080 0.000 1.008 102 T CB 1.415 70.241 68.868 -0.071 0.000 1.371 102 T HN 0.433 nan 8.240 nan 0.000 0.587 103 D N -0.830 119.348 120.400 -0.369 0.000 2.473 103 D HA 0.112 4.752 4.640 0.000 0.000 0.230 103 D C -0.057 175.793 176.300 -0.749 0.000 1.097 103 D CA -0.001 53.721 54.000 -0.463 0.000 0.861 103 D CB 0.550 41.275 40.800 -0.126 0.000 1.114 103 D HN 0.622 nan 8.370 nan 0.000 0.500 104 E N 0.818 120.674 120.200 -0.574 0.000 2.129 104 E HA 0.321 4.671 4.350 0.000 0.000 0.283 104 E C -0.827 175.525 176.600 -0.412 0.000 1.080 104 E CA 0.029 56.225 56.400 -0.339 0.000 0.867 104 E CB 0.638 30.259 29.700 -0.132 0.000 1.056 104 E HN 0.045 nan 8.360 nan 0.000 0.404 105 F N 0.923 120.954 119.950 0.134 0.000 2.532 105 F HA 0.186 4.713 4.527 0.000 0.000 0.321 105 F C 0.722 176.625 175.800 0.172 0.000 1.089 105 F CA -1.169 56.932 58.000 0.168 0.000 0.926 105 F CB 1.305 40.380 39.000 0.124 0.000 1.168 105 F HN 0.442 nan 8.300 nan 0.000 0.459 106 H N 1.616 120.895 119.070 0.349 0.000 2.928 106 H HA -0.026 4.530 4.556 0.000 0.000 0.338 106 H C 1.274 176.700 175.328 0.163 0.000 1.047 106 H CA 0.687 56.878 56.048 0.238 0.000 1.435 106 H CB 1.488 31.433 29.762 0.305 0.000 1.428 106 H HN 0.894 nan 8.280 nan 0.000 0.590 107 S N 3.125 118.570 115.700 -0.425 0.000 2.434 107 S HA -0.241 4.229 4.470 0.000 0.000 0.243 107 S C 0.793 175.254 174.600 -0.232 0.000 1.045 107 S CA 1.937 59.955 58.200 -0.304 0.000 1.019 107 S CB -0.088 62.925 63.200 -0.312 0.000 0.811 107 S HN 0.823 nan 8.310 nan 0.000 0.485 108 E N -0.216 119.820 120.200 -0.273 0.000 2.789 108 E HA 0.331 4.681 4.350 0.000 0.000 0.208 108 E C 0.617 177.236 176.600 0.031 0.000 0.988 108 E CA -0.231 56.141 56.400 -0.048 0.000 1.092 108 E CB 0.586 30.287 29.700 0.002 0.000 1.066 108 E HN 0.333 nan 8.360 nan 0.000 0.465 109 L N 1.823 123.054 121.223 0.014 0.000 2.376 109 L HA -0.073 4.267 4.340 0.000 0.000 0.219 109 L C 1.569 178.376 176.870 -0.105 0.000 1.133 109 L CA 1.595 56.384 54.840 -0.086 0.000 0.816 109 L CB 0.011 42.002 42.059 -0.114 0.000 0.933 109 L HN 0.156 nan 8.230 nan 0.000 0.449 110 D N -1.386 118.961 120.400 -0.088 0.000 2.363 110 D HA -0.166 4.474 4.640 0.000 0.000 0.226 110 D C 1.654 177.915 176.300 -0.064 0.000 1.020 110 D CA 0.267 54.209 54.000 -0.098 0.000 0.892 110 D CB -0.228 40.517 40.800 -0.092 0.000 0.900 110 D HN 0.383 nan 8.370 nan 0.000 0.531 111 R N -0.367 120.108 120.500 -0.043 0.000 2.299 111 R HA 0.102 4.442 4.340 0.000 0.000 0.197 111 R C 1.035 177.322 176.300 -0.022 0.000 0.971 111 R CA 0.736 56.823 56.100 -0.023 0.000 1.030 111 R CB 0.417 30.716 30.300 -0.002 0.000 0.932 111 R HN 0.159 nan 8.270 nan 0.000 0.477 112 T N -0.629 113.903 114.554 -0.036 0.000 3.176 112 T HA 0.262 4.612 4.350 0.000 0.000 0.259 112 T C 0.404 175.078 174.700 -0.043 0.000 0.978 112 T CA 0.014 62.099 62.100 -0.026 0.000 1.050 112 T CB 0.464 69.324 68.868 -0.013 0.000 1.136 112 T HN -0.090 nan 8.240 nan 0.000 0.465 113 L N 1.354 122.532 121.223 -0.075 0.000 2.331 113 L HA 0.580 4.920 4.340 0.000 0.000 0.268 113 L C -0.648 176.131 176.870 -0.151 0.000 1.015 113 L CA -1.067 53.709 54.840 -0.107 0.000 0.807 113 L CB 0.859 42.842 42.059 -0.127 0.000 1.293 113 L HN -0.034 nan 8.230 nan 0.000 0.451 114 D N 1.472 121.764 120.400 -0.180 0.000 2.524 114 D HA 0.213 4.853 4.640 0.000 0.000 0.222 114 D C -0.245 175.879 176.300 -0.294 0.000 1.142 114 D CA -0.130 53.756 54.000 -0.191 0.000 0.973 114 D CB 1.029 41.734 40.800 -0.157 0.000 1.025 114 D HN 0.086 nan 8.370 nan 0.000 0.519 115 V N 3.276 122.984 119.914 -0.344 0.000 2.790 115 V HA -0.069 4.051 4.120 0.000 0.000 0.304 115 V C -1.759 174.056 176.094 -0.465 0.000 1.142 115 V CA -0.648 61.320 62.300 -0.553 0.000 1.282 115 V CB -0.319 31.141 31.823 -0.605 0.000 0.877 115 V HN 0.323 nan 8.190 nan 0.000 0.504 116 P HA 0.245 nan 4.420 nan 0.000 0.276 116 P C 0.280 177.540 177.300 -0.066 0.000 1.230 116 P CA -0.131 62.780 63.100 -0.314 0.000 0.776 116 P CB 0.674 32.133 31.700 -0.402 0.000 0.888 117 E N 0.429 120.609 120.200 -0.033 0.000 2.434 117 E HA 0.084 4.434 4.350 0.000 0.000 0.207 117 E C -0.431 176.203 176.600 0.056 0.000 0.929 117 E CA 0.264 56.684 56.400 0.034 0.000 1.001 117 E CB 0.506 30.206 29.700 -0.000 0.000 1.016 117 E HN 0.471 nan 8.360 nan 0.000 0.502 118 D N 0.301 120.729 120.400 0.046 0.000 2.478 118 D HA 0.197 4.837 4.640 0.000 0.000 0.240 118 D C -1.468 174.902 176.300 0.117 0.000 1.364 118 D CA -0.279 53.761 54.000 0.067 0.000 0.987 118 D CB 1.340 42.160 40.800 0.033 0.000 1.328 118 D HN 0.023 nan 8.370 nan 0.000 0.584 119 H N 0.444 119.528 119.070 0.023 0.000 2.851 119 H HA 0.306 4.862 4.556 0.000 0.000 0.372 119 H C -1.545 173.814 175.328 0.052 0.000 1.158 119 H CA -0.605 55.463 56.048 0.033 0.000 1.159 119 H CB 1.913 31.712 29.762 0.062 0.000 1.757 119 H HN 0.040 nan 8.280 nan 0.000 0.546 120 D N 5.283 125.403 120.400 -0.468 0.000 2.505 120 D HA 0.206 4.846 4.640 0.000 0.000 0.242 120 D C -1.879 174.098 176.300 -0.539 0.000 1.136 120 D CA -2.045 51.737 54.000 -0.363 0.000 0.954 120 D CB 1.171 41.873 40.800 -0.162 0.000 1.002 120 D HN 0.403 nan 8.370 nan 0.000 0.512 121 P HA -0.131 nan 4.420 nan 0.000 0.216 121 P C 0.543 177.786 177.300 -0.095 0.000 1.153 121 P CA 1.198 64.170 63.100 -0.214 0.000 0.858 121 P CB 0.448 32.129 31.700 -0.032 0.000 0.789 122 D N -0.639 119.713 120.400 -0.080 0.000 2.097 122 D HA -0.126 4.514 4.640 0.000 0.000 0.195 122 D C 2.081 178.361 176.300 -0.033 0.000 0.989 122 D CA 1.463 55.440 54.000 -0.039 0.000 0.827 122 D CB -0.867 39.914 40.800 -0.031 0.000 0.966 122 D HN 0.045 nan 8.370 nan 0.000 0.456 123 A N 1.034 123.823 122.820 -0.051 0.000 1.883 123 A HA -0.110 4.210 4.320 0.000 0.000 0.217 123 A C 2.279 179.860 177.584 -0.006 0.000 1.186 123 A CA 2.218 54.238 52.037 -0.027 0.000 0.624 123 A CB -1.067 17.912 19.000 -0.034 0.000 0.822 123 A HN 0.251 nan 8.150 nan 0.000 0.444 124 A N -0.510 122.305 122.820 -0.008 0.000 1.858 124 A HA -0.216 4.104 4.320 0.000 0.000 0.216 124 A C 2.046 179.652 177.584 0.036 0.000 1.190 124 A CA 1.892 53.956 52.037 0.044 0.000 0.617 124 A CB -0.698 18.370 19.000 0.113 0.000 0.827 124 A HN 0.664 nan 8.150 nan 0.000 0.443 125 E N -0.458 119.756 120.200 0.024 0.000 2.130 125 E HA -0.272 4.079 4.350 0.000 0.000 0.196 125 E C 2.022 178.636 176.600 0.023 0.000 0.998 125 E CA 1.508 57.921 56.400 0.022 0.000 0.806 125 E CB -0.124 29.584 29.700 0.013 0.000 0.738 125 E HN 0.771 nan 8.360 nan 0.000 0.459 126 E N 0.298 120.508 120.200 0.017 0.000 2.028 126 E HA -0.282 4.068 4.350 0.000 0.000 0.191 126 E C 2.208 178.824 176.600 0.026 0.000 0.988 126 E CA 1.317 57.728 56.400 0.018 0.000 0.799 126 E CB -0.111 29.595 29.700 0.010 0.000 0.755 126 E HN 0.273 nan 8.360 nan 0.000 0.447 127 Q N 0.509 120.325 119.800 0.026 0.000 2.133 127 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 127 Q C 2.180 178.204 176.000 0.040 0.000 0.991 127 Q CA 2.196 58.017 55.803 0.031 0.000 0.867 127 Q CB -0.189 28.567 28.738 0.031 0.000 0.911 127 Q HN 0.408 nan 8.270 nan 0.000 0.417 128 I N 0.038 120.633 120.570 0.042 0.000 2.142 128 I HA -0.302 3.868 4.170 0.000 0.000 0.240 128 I C 2.458 178.622 176.117 0.080 0.000 1.078 128 I CA 1.456 62.786 61.300 0.051 0.000 1.343 128 I CB -0.361 37.661 38.000 0.036 0.000 1.046 128 I HN 0.228 nan 8.210 nan 0.000 0.405 129 R N 0.637 121.182 120.500 0.075 0.000 2.152 129 R HA -0.154 4.186 4.340 0.000 0.000 0.232 129 R C 1.670 178.016 176.300 0.078 0.000 1.117 129 R CA 1.229 57.390 56.100 0.101 0.000 0.981 129 R CB -0.393 29.949 30.300 0.069 0.000 0.870 129 R HN 0.463 nan 8.270 nan 0.000 0.451 130 D N 0.765 121.197 120.400 0.053 0.000 2.123 130 D HA -0.049 4.591 4.640 0.000 0.000 0.200 130 D C 1.901 178.227 176.300 0.044 0.000 0.976 130 D CA 1.227 55.246 54.000 0.033 0.000 0.831 130 D CB -0.097 40.719 40.800 0.026 0.000 0.974 130 D HN 0.193 nan 8.370 nan 0.000 0.469 131 A N 0.930 123.790 122.820 0.066 0.000 1.883 131 A HA -0.254 4.066 4.320 0.000 0.000 0.217 131 A C 2.078 179.732 177.584 0.116 0.000 1.186 131 A CA 1.964 54.048 52.037 0.079 0.000 0.624 131 A CB -0.961 18.087 19.000 0.080 0.000 0.822 131 A HN 0.268 nan 8.150 nan 0.000 0.444 132 H N 0.094 119.175 119.070 0.019 0.000 2.387 132 H HA -0.056 4.500 4.556 0.000 0.000 0.299 132 H C 1.856 177.192 175.328 0.014 0.000 1.090 132 H CA 1.941 57.999 56.048 0.017 0.000 1.332 132 H CB -0.255 29.516 29.762 0.014 0.000 1.386 132 H HN 0.642 nan 8.280 nan 0.000 0.516 133 E N -0.341 119.794 120.200 -0.109 0.000 2.077 133 E HA -0.139 4.211 4.350 0.000 0.000 0.193 133 E C 2.209 178.754 176.600 -0.091 0.000 0.989 133 E CA 0.954 57.259 56.400 -0.157 0.000 0.800 133 E CB -0.140 29.516 29.700 -0.074 0.000 0.746 133 E HN 0.597 nan 8.360 nan 0.000 0.452 134 A N 0.166 122.970 122.820 -0.026 0.000 2.119 134 A HA 0.135 4.455 4.320 0.000 0.000 0.216 134 A C 1.739 179.329 177.584 0.011 0.000 1.152 134 A CA 1.010 53.045 52.037 -0.003 0.000 0.708 134 A CB -0.294 18.716 19.000 0.017 0.000 0.805 134 A HN 0.355 nan 8.150 nan 0.000 0.460 135 G N -0.585 108.232 108.800 0.028 0.000 2.171 135 G HA2 -0.184 3.776 3.960 0.000 0.000 0.238 135 G HA3 -0.184 3.776 3.960 0.000 0.000 0.238 135 G C -0.039 174.908 174.900 0.078 0.000 1.039 135 G CA 0.378 45.517 45.100 0.065 0.000 0.759 135 G HN 0.485 nan 8.290 nan 0.000 0.501 136 D N -0.608 119.843 120.400 0.085 0.000 2.440 136 D HA 0.141 4.781 4.640 0.000 0.000 0.216 136 D C 0.904 177.259 176.300 0.092 0.000 1.150 136 D CA -0.344 53.702 54.000 0.078 0.000 0.832 136 D CB 0.770 41.610 40.800 0.067 0.000 0.992 136 D HN 0.395 nan 8.370 nan 0.000 0.502 137 L N 1.928 123.218 121.223 0.112 0.000 2.369 137 L HA 0.402 4.742 4.340 0.000 0.000 0.279 137 L C 0.624 177.537 176.870 0.072 0.000 1.108 137 L CA 0.002 54.899 54.840 0.094 0.000 0.852 137 L CB 0.827 42.938 42.059 0.086 0.000 1.169 137 L HN -0.087 nan 8.230 nan 0.000 0.452 138 G N 3.718 112.574 108.800 0.094 0.000 2.522 138 G HA2 0.283 4.243 3.960 0.000 0.000 0.304 138 G HA3 0.283 4.243 3.960 0.000 0.000 0.304 138 G C -0.634 174.301 174.900 0.058 0.000 1.210 138 G CA -0.297 44.852 45.100 0.081 0.000 0.960 138 G HN 0.843 nan 8.290 nan 0.000 0.497 139 D N -1.133 119.265 120.400 -0.003 0.000 2.371 139 D HA -0.078 4.562 4.640 0.000 0.000 0.231 139 D C -0.278 176.026 176.300 0.007 0.000 1.283 139 D CA 0.559 54.532 54.000 -0.046 0.000 0.884 139 D CB 0.443 41.173 40.800 -0.117 0.000 1.235 139 D HN 0.173 nan 8.370 nan 0.000 0.503 140 L N -0.030 121.163 121.223 -0.050 0.000 2.381 140 L HA 0.538 4.878 4.340 0.000 0.000 0.274 140 L C 0.275 177.087 176.870 -0.097 0.000 0.988 140 L CA -0.841 53.984 54.840 -0.025 0.000 0.824 140 L CB 1.774 43.798 42.059 -0.059 0.000 1.263 140 L HN 0.334 nan 8.230 nan 0.000 0.410 141 R N 3.495 123.972 120.500 -0.038 0.000 2.795 141 R HA 0.754 5.094 4.340 0.000 0.000 0.275 141 R C -1.440 174.803 176.300 -0.095 0.000 0.981 141 R CA -0.971 55.059 56.100 -0.117 0.000 0.917 141 R CB 2.434 32.679 30.300 -0.091 0.000 1.202 141 R HN 0.432 nan 8.270 nan 0.000 0.469 142 L N 2.648 123.788 121.223 -0.139 0.000 2.307 142 L HA 0.447 4.787 4.340 0.000 0.000 0.284 142 L C -0.113 176.688 176.870 -0.115 0.000 1.023 142 L CA -1.101 53.646 54.840 -0.154 0.000 0.810 142 L CB 1.309 43.254 42.059 -0.189 0.000 1.231 142 L HN 0.369 nan 8.230 nan 0.000 0.423 143 I N 2.536 123.006 120.570 -0.167 0.000 2.517 143 I HA 0.138 4.308 4.170 0.000 0.000 0.285 143 I C 0.483 176.563 176.117 -0.061 0.000 1.106 143 I CA 0.594 61.826 61.300 -0.113 0.000 1.402 143 I CB 0.600 38.452 38.000 -0.248 0.000 1.399 143 I HN 0.628 nan 8.210 nan 0.000 0.535 144 T N 6.441 121.019 114.554 0.040 0.000 2.924 144 T HA 0.597 4.947 4.350 0.000 0.000 0.291 144 T C -0.377 174.415 174.700 0.154 0.000 1.045 144 T CA -0.534 61.616 62.100 0.084 0.000 1.015 144 T CB 2.356 71.284 68.868 0.099 0.000 1.103 144 T HN 0.723 nan 8.240 nan 0.000 0.496 145 H N -0.917 118.195 119.070 0.071 0.000 3.037 145 H HA 0.614 5.170 4.556 0.000 0.000 0.355 145 H C -1.146 174.189 175.328 0.012 0.000 1.263 145 H CA -0.881 55.199 56.048 0.053 0.000 1.129 145 H CB 1.180 30.994 29.762 0.087 0.000 1.861 145 H HN 0.713 nan 8.280 nan 0.000 0.546 146 T N -0.832 113.792 114.554 0.117 0.000 2.923 146 T HA 0.501 4.851 4.350 0.000 0.000 0.281 146 T C 0.048 174.832 174.700 0.139 0.000 0.995 146 T CA -0.821 61.297 62.100 0.030 0.000 0.985 146 T CB 1.510 70.456 68.868 0.130 0.000 1.114 146 T HN 0.350 nan 8.240 nan 0.000 0.548 147 V N 2.603 122.526 119.914 0.015 0.000 2.271 147 V HA 0.269 4.389 4.120 0.000 0.000 0.259 147 V C -1.853 174.229 176.094 -0.020 0.000 1.030 147 V CA -1.549 60.703 62.300 -0.079 0.000 0.957 147 V CB 0.370 32.045 31.823 -0.247 0.000 1.186 147 V HN 0.719 nan 8.190 nan 0.000 0.471 148 P HA -0.185 nan 4.420 nan 0.000 0.218 148 P C 1.292 178.536 177.300 -0.093 0.000 1.146 148 P CA 1.262 64.277 63.100 -0.142 0.000 0.820 148 P CB 0.361 31.997 31.700 -0.105 0.000 0.778 149 D N -0.966 119.435 120.400 0.003 0.000 2.264 149 D HA -0.080 4.560 4.640 0.000 0.000 0.208 149 D C 1.852 178.167 176.300 0.024 0.000 0.966 149 D CA 0.985 55.009 54.000 0.039 0.000 0.864 149 D CB -0.479 40.409 40.800 0.146 0.000 0.933 149 D HN 0.014 nan 8.370 nan 0.000 0.499 150 A N -0.431 122.396 122.820 0.012 0.000 2.066 150 A HA 0.074 4.394 4.320 0.000 0.000 0.218 150 A C 0.851 178.442 177.584 0.012 0.000 1.157 150 A CA 0.417 52.467 52.037 0.022 0.000 0.670 150 A CB 0.222 19.236 19.000 0.023 0.000 0.804 150 A HN 0.092 nan 8.150 nan 0.000 0.453 151 V N 0.797 120.693 119.914 -0.031 0.000 2.294 151 V HA 0.192 4.312 4.120 0.000 0.000 0.272 151 V C -1.859 174.183 176.094 -0.086 0.000 1.027 151 V CA -1.080 61.194 62.300 -0.043 0.000 0.823 151 V CB 1.102 32.871 31.823 -0.091 0.000 1.030 151 V HN 0.175 nan 8.190 nan 0.000 0.457 152 P HA -0.107 nan 4.420 nan 0.000 0.215 152 P C 1.828 179.035 177.300 -0.155 0.000 1.157 152 P CA 1.300 64.350 63.100 -0.083 0.000 0.868 152 P CB 0.246 31.916 31.700 -0.051 0.000 0.788 153 S N -1.005 114.546 115.700 -0.248 0.000 2.420 153 S HA -0.069 4.401 4.470 0.000 0.000 0.237 153 S C 0.947 175.296 174.600 -0.418 0.000 1.023 153 S CA 0.727 58.627 58.200 -0.499 0.000 0.991 153 S CB -0.774 61.725 63.200 -1.169 0.000 0.792 153 S HN -0.045 nan 8.310 nan 0.000 0.488 154 V N 3.330 123.081 119.914 -0.270 0.000 2.353 154 V HA 0.158 4.278 4.120 0.000 0.000 0.264 154 V C -1.490 174.516 176.094 -0.147 0.000 1.049 154 V CA -1.529 60.657 62.300 -0.191 0.000 0.896 154 V CB 0.874 32.519 31.823 -0.297 0.000 1.025 154 V HN 0.140 nan 8.190 nan 0.000 0.475 155 P HA -0.177 nan 4.420 nan 0.000 0.216 155 P C 0.478 177.749 177.300 -0.049 0.000 1.154 155 P CA 1.156 64.219 63.100 -0.061 0.000 0.865 155 P CB 0.046 31.724 31.700 -0.035 0.000 0.789 156 K N 0.129 120.500 120.400 -0.048 0.000 2.414 156 K HA 0.073 4.393 4.320 0.000 0.000 0.272 156 K C 0.418 177.001 176.600 -0.028 0.000 0.993 156 K CA 0.307 56.580 56.287 -0.023 0.000 0.964 156 K CB 0.811 33.315 32.500 0.007 0.000 0.925 156 K HN 0.014 nan 8.250 nan 0.000 0.487 157 K N 0.919 121.325 120.400 0.010 0.000 2.424 157 K HA 0.036 4.356 4.320 0.000 0.000 0.198 157 K C 0.120 176.762 176.600 0.069 0.000 1.190 157 K CA -0.179 56.132 56.287 0.040 0.000 0.935 157 K CB 0.477 33.002 32.500 0.041 0.000 1.087 157 K HN 0.491 nan 8.250 nan 0.000 0.524 158 K N 3.296 123.727 120.400 0.052 0.000 2.430 158 K HA 0.036 4.356 4.320 0.000 0.000 0.280 158 K C -2.617 174.033 176.600 0.082 0.000 1.063 158 K CA -1.208 55.111 56.287 0.054 0.000 1.071 158 K CB 0.358 32.882 32.500 0.041 0.000 0.899 158 K HN -0.190 nan 8.250 nan 0.000 0.473 159 P HA 0.098 nan 4.420 nan 0.000 0.274 159 P C -1.229 176.152 177.300 0.135 0.000 1.231 159 P CA -0.260 62.926 63.100 0.143 0.000 0.790 159 P CB 0.658 32.438 31.700 0.132 0.000 0.951 160 D N 0.985 121.491 120.400 0.176 0.000 2.232 160 D HA 0.255 4.895 4.640 0.000 0.000 0.242 160 D C -0.440 175.941 176.300 0.136 0.000 1.093 160 D CA -0.035 54.041 54.000 0.127 0.000 0.845 160 D CB 1.199 42.059 40.800 0.101 0.000 1.124 160 D HN -0.022 nan 8.370 nan 0.000 0.467 161 V N 4.232 124.215 119.914 0.116 0.000 2.435 161 V HA 0.568 4.688 4.120 0.000 0.000 0.290 161 V C 0.368 176.526 176.094 0.107 0.000 1.030 161 V CA -0.589 61.794 62.300 0.138 0.000 0.881 161 V CB 1.464 33.368 31.823 0.136 0.000 0.983 161 V HN 0.509 nan 8.190 nan 0.000 0.445 162 M N 2.417 122.085 119.600 0.115 0.000 2.520 162 M HA 0.645 5.125 4.480 0.000 0.000 0.280 162 M C -1.196 175.191 176.300 0.146 0.000 1.232 162 M CA -0.616 54.757 55.300 0.121 0.000 0.892 162 M CB 2.272 34.934 32.600 0.105 0.000 1.728 162 M HN 0.650 nan 8.290 nan 0.000 0.475 163 E N 1.417 121.724 120.200 0.179 0.000 2.227 163 E HA 0.546 4.896 4.350 0.000 0.000 0.282 163 E C -1.221 175.521 176.600 0.236 0.000 1.015 163 E CA -0.100 56.403 56.400 0.171 0.000 0.823 163 E CB 1.278 31.091 29.700 0.188 0.000 1.081 163 E HN 0.728 nan 8.360 nan 0.000 0.396 164 T N 4.447 119.039 114.554 0.063 0.000 2.841 164 T HA 0.269 4.619 4.350 0.000 0.000 0.285 164 T C -0.234 174.153 174.700 -0.522 0.000 0.991 164 T CA -0.667 61.357 62.100 -0.127 0.000 0.966 164 T CB 1.166 70.079 68.868 0.075 0.000 0.962 164 T HN 0.490 nan 8.240 nan 0.000 0.438 165 R N 2.134 121.856 120.500 -1.297 0.000 2.694 165 R HA 0.409 4.749 4.340 0.000 0.000 0.268 165 R C -1.024 174.923 176.300 -0.587 0.000 1.061 165 R CA -0.114 55.354 56.100 -1.052 0.000 1.133 165 R CB 0.297 29.560 30.300 -1.729 0.000 1.020 165 R HN 0.409 nan 8.270 nan 0.000 0.475 166 V N 3.449 123.142 119.914 -0.368 0.000 2.376 166 V HA 0.450 4.570 4.120 0.000 0.000 0.287 166 V C 0.338 176.335 176.094 -0.162 0.000 1.015 166 V CA -0.573 61.600 62.300 -0.213 0.000 0.834 166 V CB 1.427 33.163 31.823 -0.146 0.000 1.001 166 V HN 0.944 nan 8.190 nan 0.000 0.428 167 G N 2.458 111.179 108.800 -0.131 0.000 2.388 167 G HA2 0.799 4.759 3.960 0.000 0.000 0.330 167 G HA3 0.799 4.759 3.960 0.000 0.000 0.330 167 G C -0.151 174.706 174.900 -0.073 0.000 1.142 167 G CA -0.104 44.940 45.100 -0.094 0.000 0.908 167 G HN 1.086 nan 8.290 nan 0.000 0.473 168 G N -0.399 108.362 108.800 -0.065 0.000 2.663 168 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 168 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 168 G C 0.713 175.577 174.900 -0.061 0.000 1.372 168 G CA 0.410 45.468 45.100 -0.071 0.000 0.781 168 G HN 1.023 nan 8.290 nan 0.000 0.491 169 G N 0.325 109.086 108.800 -0.065 0.000 2.833 169 G HA2 0.210 4.170 3.960 0.000 0.000 0.186 169 G HA3 0.210 4.170 3.960 0.000 0.000 0.186 169 G C 1.302 176.181 174.900 -0.036 0.000 1.437 169 G CA 2.006 47.077 45.100 -0.048 0.000 0.813 169 G HN 1.815 nan 8.290 nan 0.000 0.663 170 S N -0.677 115.007 115.700 -0.027 0.000 2.645 170 S HA 0.315 4.785 4.470 0.000 0.000 0.266 170 S C 1.575 176.152 174.600 -0.038 0.000 1.258 170 S CA 0.150 58.340 58.200 -0.015 0.000 0.990 170 S CB 1.590 64.795 63.200 0.009 0.000 0.967 170 S HN 1.109 nan 8.310 nan 0.000 0.556 171 V N -0.544 119.336 119.914 -0.057 0.000 2.427 171 V HA -0.070 4.050 4.120 0.000 0.000 0.248 171 V C 2.268 178.248 176.094 -0.190 0.000 1.051 171 V CA 1.830 64.034 62.300 -0.160 0.000 1.048 171 V CB -1.851 29.803 31.823 -0.280 0.000 0.666 171 V HN 0.808 nan 8.190 nan 0.000 0.456 172 S N 0.476 116.126 115.700 -0.082 0.000 2.348 172 S HA -0.201 4.269 4.470 0.000 0.000 0.221 172 S C 1.837 176.435 174.600 -0.002 0.000 1.033 172 S CA 1.762 59.967 58.200 0.008 0.000 1.010 172 S CB -0.593 62.688 63.200 0.136 0.000 0.891 172 S HN 0.688 nan 8.310 nan 0.000 0.442 173 D N 1.276 121.677 120.400 0.000 0.000 2.092 173 D HA -0.164 4.476 4.640 0.000 0.000 0.193 173 D C 2.221 178.527 176.300 0.010 0.000 0.994 173 D CA 1.366 55.365 54.000 0.000 0.000 0.828 173 D CB -0.181 40.610 40.800 -0.014 0.000 0.963 173 D HN 0.492 nan 8.370 nan 0.000 0.450 174 R N 1.059 121.554 120.500 -0.008 0.000 2.189 174 R HA 0.006 4.346 4.340 0.000 0.000 0.218 174 R C 2.532 178.837 176.300 0.009 0.000 1.074 174 R CA 0.492 56.607 56.100 0.026 0.000 0.991 174 R CB -0.719 29.573 30.300 -0.012 0.000 0.883 174 R HN 0.197 nan 8.270 nan 0.000 0.457 175 L N 1.207 122.407 121.223 -0.039 0.000 2.017 175 L HA -0.175 4.165 4.340 0.000 0.000 0.208 175 L C 1.447 178.300 176.870 -0.029 0.000 1.073 175 L CA 1.830 56.636 54.840 -0.056 0.000 0.745 175 L CB -0.340 41.669 42.059 -0.082 0.000 0.894 175 L HN 0.221 nan 8.230 nan 0.000 0.432 176 D N -0.841 119.557 120.400 -0.002 0.000 2.088 176 D HA -0.292 4.348 4.640 0.000 0.000 0.191 176 D C 1.969 178.277 176.300 0.013 0.000 0.992 176 D CA 1.860 55.866 54.000 0.009 0.000 0.831 176 D CB -0.502 40.312 40.800 0.024 0.000 0.973 176 D HN 0.497 nan 8.370 nan 0.000 0.447 177 H N 1.090 120.128 119.070 -0.053 0.000 2.400 177 H HA -0.174 4.382 4.556 0.000 0.000 0.295 177 H C 1.729 177.013 175.328 -0.073 0.000 1.118 177 H CA 2.150 58.161 56.048 -0.061 0.000 1.256 177 H CB -0.290 29.430 29.762 -0.070 0.000 1.365 177 H HN 0.124 nan 8.280 nan 0.000 0.502 178 A N 0.466 123.165 122.820 -0.201 0.000 1.832 178 A HA -0.088 4.232 4.320 0.000 0.000 0.214 178 A C 2.701 180.153 177.584 -0.220 0.000 1.200 178 A CA 1.481 53.361 52.037 -0.262 0.000 0.610 178 A CB -1.040 17.868 19.000 -0.153 0.000 0.842 178 A HN 0.449 nan 8.150 nan 0.000 0.444 179 L N -0.193 120.953 121.223 -0.129 0.000 2.021 179 L HA -0.288 4.052 4.340 0.000 0.000 0.215 179 L C 2.300 179.111 176.870 -0.098 0.000 1.074 179 L CA 1.764 56.549 54.840 -0.091 0.000 0.760 179 L CB -0.924 41.106 42.059 -0.048 0.000 0.889 179 L HN 0.408 nan 8.230 nan 0.000 0.433 180 D N 0.295 120.633 120.400 -0.104 0.000 2.106 180 D HA -0.204 4.436 4.640 0.000 0.000 0.191 180 D C 2.256 178.485 176.300 -0.118 0.000 0.997 180 D CA 1.569 55.518 54.000 -0.085 0.000 0.834 180 D CB -0.210 40.560 40.800 -0.049 0.000 0.956 180 D HN 0.353 nan 8.370 nan 0.000 0.448 181 I N 0.872 121.312 120.570 -0.216 0.000 2.091 181 I HA -0.276 3.894 4.170 0.000 0.000 0.239 181 I C 2.613 178.645 176.117 -0.141 0.000 1.061 181 I CA 0.902 62.077 61.300 -0.208 0.000 1.317 181 I CB -0.559 37.237 38.000 -0.339 0.000 1.031 181 I HN -0.098 nan 8.210 nan 0.000 0.401 182 V N 0.834 120.657 119.914 -0.151 0.000 2.233 182 V HA -0.277 3.843 4.120 0.000 0.000 0.247 182 V C 2.553 178.608 176.094 -0.064 0.000 1.050 182 V CA 1.958 64.192 62.300 -0.110 0.000 1.010 182 V CB -0.790 30.961 31.823 -0.120 0.000 0.637 182 V HN 0.409 nan 8.190 nan 0.000 0.444 183 E N 0.361 120.529 120.200 -0.054 0.000 2.113 183 E HA -0.276 4.074 4.350 0.000 0.000 0.210 183 E C 1.845 178.427 176.600 -0.030 0.000 1.040 183 E CA 1.909 58.290 56.400 -0.031 0.000 0.847 183 E CB -0.809 28.876 29.700 -0.026 0.000 0.755 183 E HN 0.676 nan 8.360 nan 0.000 0.459 184 D N -0.716 119.665 120.400 -0.031 0.000 2.240 184 D HA -0.167 4.473 4.640 0.000 0.000 0.204 184 D C 1.642 177.933 176.300 -0.015 0.000 1.018 184 D CA 2.174 56.163 54.000 -0.018 0.000 0.887 184 D CB -0.253 40.539 40.800 -0.013 0.000 1.087 184 D HN 0.445 nan 8.370 nan 0.000 0.464 185 G N -2.919 105.878 108.800 -0.005 0.000 3.912 185 G HA2 0.329 4.289 3.960 0.000 0.000 0.203 185 G HA3 0.329 4.289 3.960 0.000 0.000 0.203 185 G C 0.975 175.897 174.900 0.037 0.000 1.112 185 G CA 0.724 45.830 45.100 0.011 0.000 0.871 185 G HN 0.606 nan 8.290 nan 0.000 0.549 186 G N 0.471 109.280 108.800 0.016 0.000 2.212 186 G HA2 -0.319 3.641 3.960 0.000 0.000 0.266 186 G HA3 -0.319 3.641 3.960 0.000 0.000 0.266 186 G C 0.260 175.252 174.900 0.153 0.000 0.978 186 G CA 0.844 45.958 45.100 0.023 0.000 0.632 186 G HN 0.913 nan 8.290 nan 0.000 0.537 187 E N 1.846 122.128 120.200 0.136 0.000 2.415 187 E HA 0.339 4.689 4.350 0.000 0.000 0.260 187 E C 0.651 177.393 176.600 0.237 0.000 1.016 187 E CA -0.049 56.451 56.400 0.166 0.000 0.924 187 E CB 0.096 29.846 29.700 0.084 0.000 0.961 187 E HN 0.688 nan 8.360 nan 0.000 0.459 188 H N 1.466 120.573 119.070 0.062 0.000 2.990 188 H HA 0.789 5.345 4.556 0.000 0.000 0.343 188 H C -1.609 173.790 175.328 0.118 0.000 1.270 188 H CA -0.995 55.094 56.048 0.068 0.000 1.118 188 H CB 1.045 30.852 29.762 0.074 0.000 1.861 188 H HN 0.439 nan 8.280 nan 0.000 0.544 189 A N 1.007 123.792 122.820 -0.059 0.000 2.527 189 A HA 0.451 4.771 4.320 0.000 0.000 0.293 189 A C 1.076 178.237 177.584 -0.706 0.000 1.117 189 A CA -0.481 51.362 52.037 -0.323 0.000 0.723 189 A CB 1.849 20.748 19.000 -0.170 0.000 1.313 189 A HN 0.758 nan 8.150 nan 0.000 0.411 190 M N 1.077 119.998 119.600 -1.131 0.000 2.108 190 M HA -0.223 4.257 4.480 0.000 0.000 0.257 190 M C 1.502 177.572 176.300 -0.382 0.000 1.071 190 M CA 2.355 57.094 55.300 -0.935 0.000 1.093 190 M CB -0.503 31.724 32.600 -0.623 0.000 1.345 190 M HN 0.813 nan 8.290 nan 0.000 0.403 191 N N 0.600 119.128 118.700 -0.288 0.000 2.061 191 N HA -0.188 4.552 4.740 0.000 0.000 0.193 191 N C 1.155 176.577 175.510 -0.148 0.000 1.030 191 N CA 1.897 54.843 53.050 -0.174 0.000 0.856 191 N CB -0.853 37.550 38.487 -0.140 0.000 1.023 191 N HN 0.497 nan 8.380 nan 0.000 0.424 192 D N 0.242 120.552 120.400 -0.151 0.000 2.309 192 D HA -0.045 4.595 4.640 0.000 0.000 0.212 192 D C 1.770 177.988 176.300 -0.136 0.000 0.968 192 D CA 0.625 54.564 54.000 -0.102 0.000 0.882 192 D CB 0.161 40.940 40.800 -0.035 0.000 0.918 192 D HN 0.444 nan 8.370 nan 0.000 0.503 193 I N -1.899 118.550 120.570 -0.201 0.000 3.812 193 I HA 0.058 4.228 4.170 0.000 0.000 0.292 193 I C 0.105 175.867 176.117 -0.591 0.000 1.206 193 I CA 0.074 61.151 61.300 -0.372 0.000 1.370 193 I CB 0.527 38.309 38.000 -0.364 0.000 1.328 193 I HN -0.250 nan 8.210 nan 0.000 0.453 194 F N 0.921 120.771 119.950 -0.166 0.000 2.507 194 F HA 0.600 5.127 4.527 0.000 0.000 0.327 194 F C 0.216 175.927 175.800 -0.149 0.000 1.068 194 F CA -0.815 57.098 58.000 -0.146 0.000 0.965 194 F CB 1.300 40.190 39.000 -0.183 0.000 1.192 194 F HN -0.199 nan 8.300 nan 0.000 0.476 195 R N 1.524 122.061 120.500 0.061 0.000 2.561 195 R HA 0.798 5.138 4.340 0.000 0.000 0.297 195 R C -1.167 175.126 176.300 -0.012 0.000 0.969 195 R CA -0.677 55.417 56.100 -0.009 0.000 0.879 195 R CB 1.486 31.766 30.300 -0.033 0.000 1.178 195 R HN 0.812 nan 8.270 nan 0.000 0.445 196 A N 2.417 125.211 122.820 -0.043 0.000 2.567 196 A HA 0.391 4.711 4.320 0.000 0.000 0.240 196 A C 1.288 178.831 177.584 -0.069 0.000 1.053 196 A CA 1.112 53.114 52.037 -0.058 0.000 0.755 196 A CB -0.656 18.310 19.000 -0.056 0.000 0.978 196 A HN 1.546 nan 8.150 nan 0.000 0.507 197 G N 1.688 110.423 108.800 -0.109 0.000 2.238 197 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 197 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 197 G C 0.092 174.827 174.900 -0.275 0.000 0.996 197 G CA 0.266 45.267 45.100 -0.164 0.000 0.632 197 G HN 0.843 nan 8.290 nan 0.000 0.503 198 E N -0.339 119.758 120.200 -0.172 0.000 2.374 198 E HA 0.516 4.866 4.350 0.000 0.000 0.260 198 E C -0.676 175.791 176.600 -0.223 0.000 1.101 198 E CA -0.542 55.780 56.400 -0.129 0.000 0.907 198 E CB 0.690 30.422 29.700 0.053 0.000 1.014 198 E HN 0.363 nan 8.360 nan 0.000 0.427 199 Y N 0.169 120.531 120.300 0.105 0.000 2.320 199 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 199 Y C 0.202 176.193 175.900 0.152 0.000 1.055 199 Y CA -0.610 57.551 58.100 0.102 0.000 1.143 199 Y CB 1.575 40.079 38.460 0.073 0.000 1.193 199 Y HN 0.446 nan 8.280 nan 0.000 0.477 200 A N 2.624 125.614 122.820 0.283 0.000 2.435 200 A HA 0.557 4.877 4.320 0.000 0.000 0.304 200 A C -1.474 176.232 177.584 0.203 0.000 1.064 200 A CA -0.984 51.211 52.037 0.263 0.000 0.727 200 A CB 1.005 20.095 19.000 0.149 0.000 1.284 200 A HN 0.638 nan 8.150 nan 0.000 0.415 201 D N 1.420 121.924 120.400 0.173 0.000 2.280 201 D HA 0.428 5.068 4.640 0.000 0.000 0.243 201 D C -0.557 175.840 176.300 0.161 0.000 1.129 201 D CA 0.201 54.282 54.000 0.134 0.000 0.848 201 D CB 1.689 42.545 40.800 0.093 0.000 1.107 201 D HN 0.148 nan 8.370 nan 0.000 0.471 202 V N 2.030 121.985 119.914 0.069 0.000 2.370 202 V HA 0.603 4.723 4.120 0.000 0.000 0.283 202 V C 0.510 176.564 176.094 -0.067 0.000 1.023 202 V CA -0.720 61.536 62.300 -0.073 0.000 0.857 202 V CB 1.233 32.916 31.823 -0.233 0.000 0.985 202 V HN 0.653 nan 8.190 nan 0.000 0.443 203 A N 3.702 126.445 122.820 -0.127 0.000 2.269 203 A HA 1.052 5.372 4.320 0.000 0.000 0.327 203 A C 0.348 177.753 177.584 -0.299 0.000 1.112 203 A CA 0.020 51.900 52.037 -0.261 0.000 0.865 203 A CB 1.596 20.235 19.000 -0.603 0.000 1.227 203 A HN 1.539 nan 8.150 nan 0.000 0.498 204 G N -1.979 106.659 108.800 -0.271 0.000 2.325 204 G HA2 0.487 4.447 3.960 0.000 0.000 0.297 204 G HA3 0.487 4.447 3.960 0.000 0.000 0.297 204 G C -1.839 172.927 174.900 -0.223 0.000 1.448 204 G CA -0.367 44.583 45.100 -0.251 0.000 0.838 204 G HN 1.118 nan 8.290 nan 0.000 0.579 205 V N 2.194 121.961 119.914 -0.247 0.000 2.333 205 V HA 0.491 4.611 4.120 0.000 0.000 0.274 205 V C 1.267 177.212 176.094 -0.247 0.000 1.028 205 V CA 0.098 62.214 62.300 -0.306 0.000 0.851 205 V CB 0.659 32.182 31.823 -0.500 0.000 1.000 205 V HN 1.243 nan 8.190 nan 0.000 0.456 206 T N 3.255 117.702 114.554 -0.178 0.000 2.785 206 T HA 0.034 4.384 4.350 0.000 0.000 0.341 206 T C 0.188 174.839 174.700 -0.082 0.000 1.093 206 T CA -0.288 61.744 62.100 -0.113 0.000 1.103 206 T CB 0.176 69.003 68.868 -0.069 0.000 1.011 206 T HN 0.586 nan 8.240 nan 0.000 0.549 207 K N 1.169 121.544 120.400 -0.042 0.000 2.412 207 K HA 0.368 4.688 4.320 0.000 0.000 0.281 207 K C 0.894 177.501 176.600 0.011 0.000 1.027 207 K CA -0.149 56.138 56.287 -0.000 0.000 0.989 207 K CB 0.379 32.872 32.500 -0.012 0.000 0.935 207 K HN 0.798 nan 8.250 nan 0.000 0.475 208 G N 2.031 110.870 108.800 0.066 0.000 2.415 208 G HA2 0.122 4.082 3.960 0.000 0.000 0.269 208 G HA3 0.122 4.082 3.960 0.000 0.000 0.269 208 G C -0.064 174.822 174.900 -0.025 0.000 1.209 208 G CA -0.498 44.618 45.100 0.026 0.000 0.835 208 G HN 0.622 nan 8.290 nan 0.000 0.534 209 K N 1.319 121.691 120.400 -0.046 0.000 2.501 209 K HA 0.344 4.664 4.320 0.000 0.000 0.204 209 K C 1.221 177.795 176.600 -0.043 0.000 1.067 209 K CA 0.120 56.383 56.287 -0.040 0.000 1.060 209 K CB 1.019 33.498 32.500 -0.035 0.000 0.873 209 K HN 0.971 nan 8.250 nan 0.000 0.540 210 G N 1.923 110.688 108.800 -0.059 0.000 2.569 210 G HA2 -0.345 3.615 3.960 0.000 0.000 0.259 210 G HA3 -0.345 3.615 3.960 0.000 0.000 0.259 210 G C -0.006 174.874 174.900 -0.033 0.000 1.263 210 G CA -0.037 45.030 45.100 -0.054 0.000 0.928 210 G HN 0.278 nan 8.290 nan 0.000 0.572 211 T N -1.117 113.425 114.554 -0.020 0.000 2.897 211 T HA 0.666 5.016 4.350 0.000 0.000 0.294 211 T C -0.177 174.524 174.700 0.002 0.000 1.004 211 T CA -0.004 62.096 62.100 -0.001 0.000 1.106 211 T CB 1.877 70.749 68.868 0.006 0.000 0.949 211 T HN 0.778 nan 8.240 nan 0.000 0.520 212 Q N 0.952 120.759 119.800 0.012 0.000 2.501 212 Q HA 0.570 4.910 4.340 0.000 0.000 0.288 212 Q C 0.218 176.243 176.000 0.041 0.000 1.051 212 Q CA -0.797 55.014 55.803 0.014 0.000 0.788 212 Q CB 2.156 30.892 28.738 -0.004 0.000 1.469 212 Q HN 1.002 nan 8.270 nan 0.000 0.416 213 G N 0.646 109.474 108.800 0.047 0.000 2.599 213 G HA2 0.316 4.276 3.960 0.000 0.000 0.264 213 G HA3 0.316 4.276 3.960 0.000 0.000 0.264 213 G C -1.852 173.120 174.900 0.120 0.000 1.200 213 G CA -0.911 44.235 45.100 0.076 0.000 0.896 213 G HN 0.312 nan 8.290 nan 0.000 0.536 214 P HA -0.088 nan 4.420 nan 0.000 0.217 214 P C 2.153 179.582 177.300 0.215 0.000 1.150 214 P CA 0.424 63.689 63.100 0.275 0.000 0.832 214 P CB 0.124 31.940 31.700 0.194 0.000 0.787 215 V N 0.702 120.694 119.914 0.130 0.000 2.219 215 V HA -0.315 3.805 4.120 0.000 0.000 0.248 215 V C 2.483 178.624 176.094 0.078 0.000 1.053 215 V CA 2.229 64.586 62.300 0.096 0.000 1.009 215 V CB -0.998 30.866 31.823 0.068 0.000 0.636 215 V HN 0.161 nan 8.190 nan 0.000 0.445 216 K N -0.436 119.995 120.400 0.052 0.000 2.062 216 K HA -0.147 4.173 4.320 0.000 0.000 0.205 216 K C 2.439 179.026 176.600 -0.022 0.000 1.051 216 K CA 1.235 57.530 56.287 0.014 0.000 0.941 216 K CB -0.109 32.393 32.500 0.003 0.000 0.719 216 K HN 0.263 nan 8.250 nan 0.000 0.440 217 R N -0.896 119.589 120.500 -0.025 0.000 2.073 217 R HA -0.112 4.228 4.340 0.000 0.000 0.229 217 R C 0.871 176.949 176.300 -0.371 0.000 1.120 217 R CA 1.733 57.711 56.100 -0.203 0.000 0.967 217 R CB 0.019 30.200 30.300 -0.197 0.000 0.862 217 R HN 0.297 nan 8.270 nan 0.000 0.436 218 W N -1.570 119.731 121.300 0.003 0.000 2.871 218 W HA 0.362 5.022 4.660 0.000 0.000 0.340 218 W C 0.779 177.296 176.519 -0.004 0.000 1.058 218 W CA 0.263 57.606 57.345 -0.003 0.000 1.633 218 W CB 0.878 30.341 29.460 0.004 0.000 1.067 218 W HN 0.275 nan 8.180 nan 0.000 0.554 219 G N 1.595 110.511 108.800 0.195 0.000 2.160 219 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 219 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 219 G C 0.163 175.128 174.900 0.108 0.000 1.022 219 G CA 0.045 45.216 45.100 0.119 0.000 0.741 219 G HN 0.404 nan 8.290 nan 0.000 0.508 220 V N -2.628 117.360 119.914 0.122 0.000 3.185 220 V HA 0.633 4.753 4.120 0.000 0.000 0.305 220 V C 0.830 176.960 176.094 0.061 0.000 1.090 220 V CA -0.502 61.845 62.300 0.077 0.000 1.107 220 V CB 0.879 32.745 31.823 0.072 0.000 1.061 220 V HN 0.474 nan 8.190 nan 0.000 0.480 221 Q N 1.047 120.872 119.800 0.042 0.000 2.500 221 Q HA 0.376 4.716 4.340 0.000 0.000 0.215 221 Q C -0.411 175.615 176.000 0.044 0.000 1.062 221 Q CA -0.433 55.393 55.803 0.038 0.000 0.996 221 Q CB 0.663 29.417 28.738 0.026 0.000 1.239 221 Q HN 0.726 nan 8.270 nan 0.000 0.578 222 K N 0.784 121.212 120.400 0.046 0.000 2.139 222 K HA 0.378 4.698 4.320 0.000 0.000 0.243 222 K C -0.297 176.338 176.600 0.059 0.000 0.983 222 K CA -0.982 55.339 56.287 0.056 0.000 0.890 222 K CB 0.848 33.381 32.500 0.055 0.000 1.090 222 K HN 0.302 nan 8.250 nan 0.000 0.445 223 R N 1.744 122.291 120.500 0.079 0.000 2.640 223 R HA 0.071 4.411 4.340 0.000 0.000 0.270 223 R C 0.104 176.468 176.300 0.107 0.000 1.024 223 R CA 0.280 56.435 56.100 0.092 0.000 1.085 223 R CB 0.193 30.581 30.300 0.147 0.000 0.963 223 R HN 0.380 nan 8.270 nan 0.000 0.426 224 K N 0.654 121.133 120.400 0.132 0.000 2.185 224 K HA 0.418 4.738 4.320 0.000 0.000 0.240 224 K C 0.870 177.562 176.600 0.153 0.000 0.983 224 K CA -0.094 56.270 56.287 0.127 0.000 0.873 224 K CB 1.356 33.918 32.500 0.103 0.000 1.118 224 K HN 0.719 nan 8.250 nan 0.000 0.441 225 G N 1.808 110.657 108.800 0.081 0.000 2.652 225 G HA2 -0.427 3.533 3.960 0.000 0.000 0.318 225 G HA3 -0.427 3.533 3.960 0.000 0.000 0.318 225 G C 0.995 175.891 174.900 -0.007 0.000 1.295 225 G CA 1.115 46.232 45.100 0.028 0.000 0.999 225 G HN 0.675 nan 8.290 nan 0.000 0.548 226 K N -0.177 120.155 120.400 -0.114 0.000 2.209 226 K HA -0.118 4.202 4.320 0.000 0.000 0.204 226 K C 2.272 178.806 176.600 -0.111 0.000 1.048 226 K CA 1.667 57.869 56.287 -0.142 0.000 0.940 226 K CB -0.253 32.111 32.500 -0.227 0.000 0.729 226 K HN 0.655 nan 8.250 nan 0.000 0.451 227 H N -0.245 118.846 119.070 0.034 0.000 2.387 227 H HA -0.070 4.486 4.556 0.000 0.000 0.299 227 H C 1.874 177.258 175.328 0.092 0.000 1.090 227 H CA 1.384 57.458 56.048 0.044 0.000 1.332 227 H CB -0.129 29.644 29.762 0.018 0.000 1.386 227 H HN 0.336 nan 8.280 nan 0.000 0.516 228 A N 1.015 123.950 122.820 0.192 0.000 2.172 228 A HA -0.099 4.221 4.320 0.000 0.000 0.216 228 A C 2.164 179.821 177.584 0.122 0.000 1.154 228 A CA 0.814 52.941 52.037 0.149 0.000 0.701 228 A CB -0.204 18.858 19.000 0.104 0.000 0.789 228 A HN 0.298 nan 8.150 nan 0.000 0.465 229 R N -1.223 119.341 120.500 0.107 0.000 2.397 229 R HA 0.108 4.448 4.340 0.000 0.000 0.241 229 R C 1.112 177.482 176.300 0.117 0.000 0.914 229 R CA -0.074 56.077 56.100 0.085 0.000 1.071 229 R CB 0.226 30.554 30.300 0.048 0.000 1.116 229 R HN 0.350 nan 8.270 nan 0.000 0.524 230 Q N -0.479 119.440 119.800 0.199 0.000 2.311 230 Q HA 0.100 4.440 4.340 0.000 0.000 0.203 230 Q C 1.236 177.464 176.000 0.380 0.000 0.954 230 Q CA 1.285 57.264 55.803 0.293 0.000 0.885 230 Q CB 0.778 29.714 28.738 0.330 0.000 0.963 230 Q HN 0.513 nan 8.270 nan 0.000 0.471 231 G N -1.923 107.048 108.800 0.286 0.000 2.507 231 G HA2 -0.091 3.869 3.960 0.000 0.000 0.205 231 G HA3 -0.091 3.869 3.960 0.000 0.000 0.205 231 G C -0.691 173.999 174.900 -0.350 0.000 0.996 231 G CA -0.722 44.285 45.100 -0.154 0.000 0.776 231 G HN 0.087 nan 8.290 nan 0.000 0.532 232 W N 0.284 121.601 121.300 0.028 0.000 2.647 232 W HA 0.588 5.248 4.660 0.000 0.000 0.328 232 W C 0.435 176.973 176.519 0.031 0.000 1.018 232 W CA -0.766 56.594 57.345 0.025 0.000 1.245 232 W CB 1.365 30.839 29.460 0.023 0.000 1.356 232 W HN 0.057 nan 8.180 nan 0.000 0.443 233 R N 0.803 121.401 120.500 0.164 0.000 2.276 233 R HA 0.157 4.497 4.340 0.000 0.000 0.195 233 R C 0.830 177.192 176.300 0.103 0.000 0.908 233 R CA 0.340 56.511 56.100 0.119 0.000 1.083 233 R CB 0.697 31.037 30.300 0.067 0.000 1.182 233 R HN 0.231 nan 8.270 nan 0.000 0.608 234 R N 1.088 121.643 120.500 0.093 0.000 2.772 234 R HA 0.323 4.663 4.340 0.000 0.000 0.358 234 R C -0.757 175.599 176.300 0.095 0.000 1.143 234 R CA -0.223 55.926 56.100 0.082 0.000 1.153 234 R CB 1.030 31.365 30.300 0.058 0.000 1.329 234 R HN -0.150 nan 8.270 nan 0.000 0.615 235 R N 1.253 121.831 120.500 0.130 0.000 2.621 235 R HA 0.448 4.788 4.340 0.000 0.000 0.292 235 R C 0.487 176.850 176.300 0.104 0.000 0.969 235 R CA -0.870 55.313 56.100 0.138 0.000 0.887 235 R CB 2.000 32.439 30.300 0.232 0.000 1.180 235 R HN 0.152 nan 8.270 nan 0.000 0.450 236 I N -1.096 119.512 120.570 0.064 0.000 3.327 236 I HA 0.184 4.354 4.170 0.000 0.000 0.280 236 I C 1.236 177.350 176.117 -0.006 0.000 1.207 236 I CA -0.004 61.308 61.300 0.019 0.000 1.280 236 I CB 0.475 38.472 38.000 -0.006 0.000 1.417 236 I HN 0.695 nan 8.210 nan 0.000 0.639 237 G N 2.258 111.029 108.800 -0.048 0.000 2.394 237 G HA2 -0.101 3.859 3.960 0.000 0.000 0.214 237 G HA3 -0.101 3.859 3.960 0.000 0.000 0.214 237 G C 0.482 175.335 174.900 -0.079 0.000 1.176 237 G CA 0.710 45.755 45.100 -0.091 0.000 0.786 237 G HN 0.962 nan 8.290 nan 0.000 0.533 238 N N -1.376 117.290 118.700 -0.057 0.000 2.708 238 N HA 0.213 4.953 4.740 0.000 0.000 0.257 238 N C -0.117 175.368 175.510 -0.042 0.000 1.373 238 N CA -0.713 52.307 53.050 -0.049 0.000 0.843 238 N CB 1.103 39.558 38.487 -0.053 0.000 1.503 238 N HN -0.034 nan 8.380 nan 0.000 0.504 239 L N -0.142 121.059 121.223 -0.037 0.000 2.612 239 L HA 0.387 4.727 4.340 0.000 0.000 0.230 239 L C 1.071 177.918 176.870 -0.038 0.000 1.140 239 L CA 0.440 55.258 54.840 -0.038 0.000 0.896 239 L CB -0.711 41.330 42.059 -0.029 0.000 1.065 239 L HN 0.951 nan 8.230 nan 0.000 0.447 240 G N -0.376 108.405 108.800 -0.032 0.000 2.369 240 G HA2 0.050 4.010 3.960 0.000 0.000 0.307 240 G HA3 0.050 4.010 3.960 0.000 0.000 0.307 240 G C -3.039 171.863 174.900 0.005 0.000 1.327 240 G CA -0.938 44.151 45.100 -0.018 0.000 0.963 240 G HN -0.182 nan 8.290 nan 0.000 0.590 241 P HA 0.182 nan 4.420 nan 0.000 0.289 241 P C 0.414 177.802 177.300 0.148 0.000 1.299 241 P CA -0.433 62.716 63.100 0.081 0.000 0.766 241 P CB 0.870 32.613 31.700 0.072 0.000 1.226 242 W N 0.427 121.714 121.300 -0.022 0.000 2.379 242 W HA 0.013 4.673 4.660 0.000 0.000 0.307 242 W C -0.121 176.388 176.519 -0.016 0.000 1.200 242 W CA 1.249 58.583 57.345 -0.018 0.000 1.297 242 W CB -0.376 29.074 29.460 -0.017 0.000 1.140 242 W HN 0.259 nan 8.180 nan 0.000 0.507 243 N N 0.808 119.692 118.700 0.306 0.000 2.238 243 N HA 0.223 4.963 4.740 0.000 0.000 0.302 243 N C -2.558 173.004 175.510 0.087 0.000 1.072 243 N CA -1.200 51.951 53.050 0.168 0.000 0.792 243 N CB 2.147 40.685 38.487 0.086 0.000 1.425 243 N HN -0.212 nan 8.380 nan 0.000 0.478 244 P HA 0.076 nan 4.420 nan 0.000 0.271 244 P C -0.411 176.935 177.300 0.077 0.000 1.216 244 P CA -0.202 62.934 63.100 0.061 0.000 0.776 244 P CB 0.437 32.157 31.700 0.033 0.000 0.881 245 S N 4.043 119.797 115.700 0.090 0.000 4.139 245 S HA 0.309 4.779 4.470 0.000 0.000 0.215 245 S C 0.524 175.141 174.600 0.028 0.000 1.390 245 S CA -0.699 57.544 58.200 0.072 0.000 0.885 245 S CB -0.818 62.442 63.200 0.099 0.000 1.560 245 S HN 0.640 nan 8.310 nan 0.000 0.449 246 R N -1.435 119.075 120.500 0.017 0.000 2.753 246 R HA 0.481 4.821 4.340 0.000 0.000 0.272 246 R C -2.116 174.183 176.300 -0.003 0.000 1.034 246 R CA -1.063 55.039 56.100 0.004 0.000 0.869 246 R CB 0.511 30.817 30.300 0.009 0.000 1.264 246 R HN 0.076 nan 8.270 nan 0.000 0.481 247 V N 2.199 122.108 119.914 -0.009 0.000 2.432 247 V HA 0.378 4.498 4.120 0.000 0.000 0.275 247 V C 0.674 176.758 176.094 -0.018 0.000 1.043 247 V CA -0.569 61.721 62.300 -0.016 0.000 0.925 247 V CB 1.177 32.989 31.823 -0.018 0.000 0.985 247 V HN 0.559 nan 8.190 nan 0.000 0.466 248 R N 2.347 122.831 120.500 -0.027 0.000 2.582 248 R HA 0.162 4.502 4.340 0.000 0.000 0.271 248 R C 1.474 177.748 176.300 -0.044 0.000 1.078 248 R CA 0.375 56.456 56.100 -0.031 0.000 1.127 248 R CB 0.888 31.166 30.300 -0.036 0.000 1.038 248 R HN 0.908 nan 8.270 nan 0.000 0.500 249 S N -0.551 115.129 115.700 -0.034 0.000 2.515 249 S HA -0.112 4.358 4.470 0.000 0.000 0.231 249 S C 1.514 176.064 174.600 -0.083 0.000 0.987 249 S CA 1.156 59.335 58.200 -0.034 0.000 0.936 249 S CB -0.154 63.045 63.200 -0.003 0.000 0.766 249 S HN 0.818 nan 8.310 nan 0.000 0.528 250 T N -0.032 114.461 114.554 -0.102 0.000 3.148 250 T HA 0.213 4.563 4.350 0.000 0.000 0.253 250 T C 0.595 175.139 174.700 -0.260 0.000 1.134 250 T CA 0.221 62.224 62.100 -0.162 0.000 1.051 250 T CB -0.614 68.191 68.868 -0.105 0.000 0.959 250 T HN 0.406 nan 8.240 nan 0.000 0.525 251 V N 2.941 122.718 119.914 -0.229 0.000 2.546 251 V HA 0.470 4.590 4.120 0.000 0.000 0.284 251 V C -2.543 173.301 176.094 -0.417 0.000 1.050 251 V CA -2.646 59.498 62.300 -0.261 0.000 0.981 251 V CB 0.988 32.720 31.823 -0.152 0.000 0.990 251 V HN 0.121 nan 8.190 nan 0.000 0.474 252 P HA 0.224 nan 4.420 nan 0.000 0.265 252 P C -0.906 176.206 177.300 -0.313 0.000 1.222 252 P CA 0.263 62.829 63.100 -0.890 0.000 0.767 252 P CB 0.550 31.830 31.700 -0.699 0.000 0.801 253 Q N 0.750 120.497 119.800 -0.088 0.000 2.484 253 Q HA 0.252 4.592 4.340 0.000 0.000 0.285 253 Q C -0.064 176.110 176.000 0.291 0.000 1.097 253 Q CA -1.010 54.861 55.803 0.113 0.000 0.802 253 Q CB 2.013 30.792 28.738 0.068 0.000 1.444 253 Q HN 0.477 nan 8.270 nan 0.000 0.429 254 Q N 0.315 120.226 119.800 0.185 0.000 2.524 254 Q HA 0.379 4.719 4.340 0.000 0.000 0.246 254 Q C -0.353 175.736 176.000 0.149 0.000 1.063 254 Q CA 1.063 56.961 55.803 0.159 0.000 0.945 254 Q CB 0.576 29.373 28.738 0.098 0.000 1.292 254 Q HN 0.814 nan 8.270 nan 0.000 0.518 255 G N 1.437 110.301 108.800 0.107 0.000 2.351 255 G HA2 -0.046 3.914 3.960 0.000 0.000 0.279 255 G HA3 -0.046 3.914 3.960 0.000 0.000 0.279 255 G C -1.524 173.411 174.900 0.059 0.000 1.297 255 G CA -0.799 44.354 45.100 0.089 0.000 0.886 255 G HN 0.540 nan 8.290 nan 0.000 0.493 256 Q N 1.029 120.868 119.800 0.065 0.000 2.289 256 Q HA 0.474 4.814 4.340 0.000 0.000 0.273 256 Q C 0.120 176.164 176.000 0.073 0.000 1.029 256 Q CA 0.800 56.632 55.803 0.048 0.000 0.896 256 Q CB 0.759 29.536 28.738 0.064 0.000 1.182 256 Q HN 0.984 nan 8.270 nan 0.000 0.385 257 T N -0.171 114.390 114.554 0.013 0.000 2.928 257 T HA 0.744 5.094 4.350 0.000 0.000 0.296 257 T C -0.038 174.617 174.700 -0.074 0.000 1.000 257 T CA 0.061 62.188 62.100 0.045 0.000 0.989 257 T CB 1.628 70.482 68.868 -0.023 0.000 1.005 257 T HN 0.813 nan 8.240 nan 0.000 0.442 258 G N 1.774 110.463 108.800 -0.184 0.000 2.612 258 G HA2 0.278 4.238 3.960 0.000 0.000 0.686 258 G HA3 0.278 4.238 3.960 0.000 0.000 0.686 258 G C -0.428 174.173 174.900 -0.500 0.000 1.274 258 G CA -0.095 44.851 45.100 -0.257 0.000 0.849 258 G HN 2.084 nan 8.290 nan 0.000 0.595 259 Y N -0.213 119.852 120.300 -0.392 0.000 3.305 259 Y HA -0.219 4.331 4.550 0.000 0.000 0.209 259 Y C 0.472 176.151 175.900 -0.369 0.000 1.354 259 Y CA 1.799 59.711 58.100 -0.313 0.000 1.392 259 Y CB -1.751 36.559 38.460 -0.250 0.000 1.446 259 Y HN 0.952 nan 8.280 nan 0.000 0.553 260 H N -0.484 118.508 119.070 -0.130 0.000 2.621 260 H HA 0.480 5.036 4.556 0.000 0.000 0.360 260 H C -0.108 175.121 175.328 -0.165 0.000 1.163 260 H CA -0.663 55.314 56.048 -0.119 0.000 1.194 260 H CB 1.166 30.890 29.762 -0.063 0.000 1.649 260 H HN 0.385 nan 8.280 nan 0.000 0.532 261 Q N 2.098 121.895 119.800 -0.005 0.000 2.327 261 Q HA 0.285 4.625 4.340 0.000 0.000 0.254 261 Q C -0.719 175.269 176.000 -0.020 0.000 0.952 261 Q CA -0.554 55.201 55.803 -0.079 0.000 0.884 261 Q CB 0.573 29.250 28.738 -0.102 0.000 1.224 261 Q HN 0.497 nan 8.270 nan 0.000 0.422 262 R N 2.439 122.904 120.500 -0.058 0.000 2.584 262 R HA 0.323 4.663 4.340 0.000 0.000 0.276 262 R C -1.443 174.833 176.300 -0.041 0.000 1.046 262 R CA -0.618 55.481 56.100 -0.001 0.000 0.906 262 R CB 2.279 32.574 30.300 -0.009 0.000 1.215 262 R HN 0.629 nan 8.270 nan 0.000 0.449 263 T N 2.041 116.599 114.554 0.007 0.000 3.042 263 T HA 0.167 4.517 4.350 0.000 0.000 0.356 263 T C -0.122 174.605 174.700 0.046 0.000 1.233 263 T CA -0.386 61.723 62.100 0.015 0.000 1.038 263 T CB 0.556 69.451 68.868 0.045 0.000 1.089 263 T HN 0.355 nan 8.240 nan 0.000 0.531 264 E N 3.475 123.689 120.200 0.023 0.000 2.166 264 E HA 0.238 4.588 4.350 0.000 0.000 0.279 264 E C -0.219 176.409 176.600 0.046 0.000 1.095 264 E CA -0.572 55.845 56.400 0.028 0.000 0.888 264 E CB 0.249 29.948 29.700 -0.002 0.000 1.041 264 E HN 0.291 nan 8.360 nan 0.000 0.414 265 L N 3.965 125.217 121.223 0.048 0.000 2.472 265 L HA 0.092 4.432 4.340 0.000 0.000 0.260 265 L C 0.323 177.225 176.870 0.052 0.000 1.209 265 L CA 0.107 54.976 54.840 0.048 0.000 0.817 265 L CB 0.148 42.223 42.059 0.026 0.000 1.106 265 L HN 0.632 nan 8.230 nan 0.000 0.479 266 N N 0.851 119.587 118.700 0.060 0.000 2.691 266 N HA -0.206 4.534 4.740 0.000 0.000 0.277 266 N C -0.747 174.877 175.510 0.189 0.000 1.029 266 N CA 0.732 53.829 53.050 0.078 0.000 0.798 266 N CB -0.851 37.571 38.487 -0.108 0.000 0.922 266 N HN 0.383 nan 8.380 nan 0.000 0.562 267 K N 1.238 121.775 120.400 0.227 0.000 2.234 267 K HA 0.230 4.550 4.320 0.000 0.000 0.277 267 K C 0.747 177.499 176.600 0.254 0.000 1.038 267 K CA -0.464 55.946 56.287 0.206 0.000 0.888 267 K CB 1.843 34.417 32.500 0.123 0.000 1.091 267 K HN 0.289 nan 8.250 nan 0.000 0.467 268 R N 3.638 124.266 120.500 0.215 0.000 2.340 268 R HA 0.188 4.528 4.340 0.000 0.000 0.300 268 R C -0.309 175.958 176.300 -0.054 0.000 1.069 268 R CA -0.365 55.700 56.100 -0.058 0.000 0.984 268 R CB 0.390 30.638 30.300 -0.087 0.000 1.003 268 R HN 0.494 nan 8.270 nan 0.000 0.459 269 L N 7.155 128.307 121.223 -0.119 0.000 2.356 269 L HA 0.112 4.452 4.340 0.000 0.000 0.282 269 L C 1.342 178.168 176.870 -0.074 0.000 1.132 269 L CA -0.595 54.200 54.840 -0.075 0.000 0.923 269 L CB 0.717 42.717 42.059 -0.098 0.000 1.278 269 L HN 0.726 nan 8.230 nan 0.000 0.436 270 I N 1.008 121.558 120.570 -0.033 0.000 2.208 270 I HA -0.144 4.026 4.170 0.000 0.000 0.245 270 I C 0.723 176.834 176.117 -0.010 0.000 1.097 270 I CA 1.439 62.728 61.300 -0.018 0.000 1.363 270 I CB -0.627 37.380 38.000 0.011 0.000 1.051 270 I HN 0.673 nan 8.210 nan 0.000 0.413 271 D N -1.298 119.104 120.400 0.004 0.000 2.745 271 D HA 0.397 5.037 4.640 0.000 0.000 0.221 271 D C -1.172 175.113 176.300 -0.025 0.000 1.237 271 D CA -0.406 53.597 54.000 0.005 0.000 0.781 271 D CB 1.471 42.309 40.800 0.063 0.000 1.575 271 D HN -0.057 nan 8.370 nan 0.000 0.482 272 I N 2.986 123.488 120.570 -0.114 0.000 2.420 272 I HA 0.698 4.868 4.170 0.000 0.000 0.282 272 I C 0.749 176.650 176.117 -0.360 0.000 1.019 272 I CA -0.414 60.746 61.300 -0.235 0.000 1.130 272 I CB 1.528 39.407 38.000 -0.203 0.000 1.262 272 I HN 0.420 nan 8.210 nan 0.000 0.454 273 G N 4.623 112.952 108.800 -0.784 0.000 3.247 273 G HA2 0.740 4.700 3.960 0.000 0.000 0.226 273 G HA3 0.740 4.700 3.960 0.000 0.000 0.226 273 G C -1.446 172.908 174.900 -0.910 0.000 1.220 273 G CA -0.291 44.321 45.100 -0.813 0.000 0.875 273 G HN 0.539 nan 8.290 nan 0.000 0.606 274 E N -1.956 117.941 120.200 -0.505 0.000 2.378 274 E HA 0.499 4.849 4.350 0.000 0.000 0.283 274 E C -0.267 176.433 176.600 0.168 0.000 0.979 274 E CA 0.132 56.474 56.400 -0.097 0.000 0.795 274 E CB 1.370 31.027 29.700 -0.072 0.000 1.221 274 E HN 1.888 nan 8.360 nan 0.000 0.428 275 G N 2.864 111.814 108.800 0.250 0.000 2.306 275 G HA2 -0.059 3.901 3.960 0.000 0.000 0.262 275 G HA3 -0.059 3.901 3.960 0.000 0.000 0.262 275 G C -0.570 174.454 174.900 0.207 0.000 1.263 275 G CA 0.094 45.312 45.100 0.195 0.000 1.088 275 G HN 0.708 nan 8.290 nan 0.000 0.489 276 D N -0.537 119.936 120.400 0.121 0.000 2.440 276 D HA 0.173 4.813 4.640 0.000 0.000 0.216 276 D C 1.271 177.570 176.300 -0.002 0.000 1.150 276 D CA 0.698 54.732 54.000 0.056 0.000 0.832 276 D CB 0.188 41.014 40.800 0.043 0.000 0.992 276 D HN 0.642 nan 8.370 nan 0.000 0.502 277 E N 1.274 121.487 120.200 0.021 0.000 2.130 277 E HA -0.135 4.215 4.350 0.000 0.000 0.196 277 E C -0.634 175.891 176.600 -0.125 0.000 0.998 277 E CA 1.598 57.987 56.400 -0.019 0.000 0.806 277 E CB -0.739 29.000 29.700 0.065 0.000 0.738 277 E HN 0.412 nan 8.360 nan 0.000 0.459 278 P HA 0.014 nan 4.420 nan 0.000 0.240 278 P C -0.103 177.152 177.300 -0.075 0.000 1.190 278 P CA 0.567 63.510 63.100 -0.261 0.000 0.781 278 P CB 0.286 31.636 31.700 -0.584 0.000 0.931 279 T N 1.091 115.607 114.554 -0.064 0.000 2.926 279 T HA 0.165 4.515 4.350 0.000 0.000 0.307 279 T C 0.417 174.912 174.700 -0.342 0.000 1.059 279 T CA 0.195 62.212 62.100 -0.138 0.000 1.122 279 T CB 0.896 69.729 68.868 -0.059 0.000 0.972 279 T HN -0.242 nan 8.240 nan 0.000 0.545 280 V N 3.378 122.863 119.914 -0.716 0.000 2.644 280 V HA 0.177 4.297 4.120 0.000 0.000 0.295 280 V C 0.321 176.220 176.094 -0.325 0.000 1.053 280 V CA -0.852 61.138 62.300 -0.515 0.000 0.987 280 V CB 1.545 32.967 31.823 -0.668 0.000 1.006 280 V HN 0.835 nan 8.190 nan 0.000 0.472 281 D N 2.680 122.966 120.400 -0.191 0.000 2.455 281 D HA 0.334 4.974 4.640 0.000 0.000 0.241 281 D C 1.156 177.389 176.300 -0.112 0.000 1.138 281 D CA 1.508 55.437 54.000 -0.119 0.000 0.877 281 D CB 1.063 41.820 40.800 -0.070 0.000 1.187 281 D HN 0.933 nan 8.370 nan 0.000 0.451 282 G N 1.027 109.779 108.800 -0.080 0.000 2.284 282 G HA2 -0.060 3.900 3.960 0.000 0.000 0.247 282 G HA3 -0.060 3.900 3.960 0.000 0.000 0.247 282 G C 0.660 175.526 174.900 -0.058 0.000 1.012 282 G CA 0.272 45.338 45.100 -0.056 0.000 0.618 282 G HN 1.447 nan 8.290 nan 0.000 0.521 283 G N -1.319 107.414 108.800 -0.112 0.000 2.697 283 G HA2 0.282 4.242 3.960 0.000 0.000 0.686 283 G HA3 0.282 4.242 3.960 0.000 0.000 0.686 283 G C -0.322 174.533 174.900 -0.076 0.000 1.179 283 G CA -0.160 44.890 45.100 -0.084 0.000 0.765 283 G HN 1.185 nan 8.290 nan 0.000 0.649 284 F N 0.683 120.692 119.950 0.099 0.000 2.541 284 F HA 0.308 4.835 4.527 0.000 0.000 0.378 284 F C 1.696 177.569 175.800 0.122 0.000 1.068 284 F CA -0.101 57.966 58.000 0.111 0.000 1.199 284 F CB 0.915 40.009 39.000 0.158 0.000 1.091 284 F HN 0.376 nan 8.300 nan 0.000 0.555 285 V N 5.939 125.997 119.914 0.240 0.000 2.584 285 V HA -0.181 3.939 4.120 0.000 0.000 0.303 285 V C 0.897 177.099 176.094 0.180 0.000 1.035 285 V CA 0.186 62.581 62.300 0.159 0.000 1.172 285 V CB -0.263 31.625 31.823 0.109 0.000 0.896 285 V HN 0.973 nan 8.190 nan 0.000 0.486 286 N N 2.258 121.039 118.700 0.135 0.000 2.753 286 N HA -0.260 4.480 4.740 0.000 0.000 0.251 286 N C -0.006 175.620 175.510 0.194 0.000 1.097 286 N CA 1.897 55.021 53.050 0.124 0.000 0.786 286 N CB -0.845 37.703 38.487 0.102 0.000 1.137 286 N HN 0.926 nan 8.380 nan 0.000 0.566 287 Y N -0.968 119.384 120.300 0.086 0.000 3.274 287 Y HA 0.516 5.066 4.550 0.000 0.000 0.174 287 Y C 1.386 177.342 175.900 0.094 0.000 0.880 287 Y CA 1.669 59.820 58.100 0.086 0.000 1.793 287 Y CB 0.365 38.887 38.460 0.104 0.000 1.409 287 Y HN 0.121 nan 8.280 nan 0.000 0.368 288 G N 0.420 109.327 108.800 0.178 0.000 2.373 288 G HA2 0.147 4.107 3.960 0.000 0.000 0.250 288 G HA3 0.147 4.107 3.960 0.000 0.000 0.250 288 G C -1.689 173.348 174.900 0.228 0.000 1.304 288 G CA -0.779 44.339 45.100 0.031 0.000 0.948 288 G HN 0.159 nan 8.290 nan 0.000 0.474 289 E N -0.590 119.684 120.200 0.123 0.000 2.179 289 E HA 0.571 4.921 4.350 0.000 0.000 0.275 289 E C -0.723 176.009 176.600 0.220 0.000 0.945 289 E CA -0.760 55.735 56.400 0.159 0.000 0.792 289 E CB 2.817 32.554 29.700 0.061 0.000 1.125 289 E HN 0.317 nan 8.360 nan 0.000 0.397 290 V N 2.188 122.267 119.914 0.274 0.000 2.472 290 V HA 0.275 4.395 4.120 0.000 0.000 0.290 290 V C -0.410 175.777 176.094 0.155 0.000 1.037 290 V CA -0.246 62.204 62.300 0.249 0.000 0.908 290 V CB 1.558 33.547 31.823 0.277 0.000 0.985 290 V HN 0.768 nan 8.190 nan 0.000 0.454 291 D N 2.357 122.849 120.400 0.153 0.000 3.443 291 D HA 0.485 5.125 4.640 0.000 0.000 0.243 291 D C -0.164 176.218 176.300 0.136 0.000 1.446 291 D CA 0.668 54.746 54.000 0.130 0.000 0.880 291 D CB 0.197 41.050 40.800 0.088 0.000 1.470 291 D HN 0.844 nan 8.370 nan 0.000 0.658 292 G N 0.632 109.543 108.800 0.185 0.000 2.500 292 G HA2 0.462 4.422 3.960 0.000 0.000 0.299 292 G HA3 0.462 4.422 3.960 0.000 0.000 0.299 292 G C -2.995 172.011 174.900 0.176 0.000 1.242 292 G CA -0.759 44.431 45.100 0.149 0.000 0.859 292 G HN 0.011 nan 8.290 nan 0.000 0.481 293 P HA 0.415 nan 4.420 nan 0.000 0.271 293 P C -1.312 176.060 177.300 0.120 0.000 1.220 293 P CA 0.340 63.459 63.100 0.031 0.000 0.768 293 P CB 0.251 31.970 31.700 0.032 0.000 0.848 294 Y N -0.320 119.998 120.300 0.030 0.000 2.615 294 Y HA 0.826 5.376 4.550 0.000 0.000 0.341 294 Y C -1.075 174.814 175.900 -0.018 0.000 1.089 294 Y CA -1.190 56.926 58.100 0.027 0.000 1.049 294 Y CB 0.727 39.209 38.460 0.037 0.000 1.296 294 Y HN 0.112 nan 8.280 nan 0.000 0.470 295 T N 3.243 117.950 114.554 0.255 0.000 2.881 295 T HA 0.523 4.873 4.350 0.000 0.000 0.290 295 T C -1.045 173.770 174.700 0.192 0.000 1.000 295 T CA -0.636 61.525 62.100 0.101 0.000 0.978 295 T CB 1.106 69.907 68.868 -0.112 0.000 0.997 295 T HN 0.648 nan 8.240 nan 0.000 0.443 296 L N 3.328 124.646 121.223 0.159 0.000 2.262 296 L HA 0.561 4.901 4.340 0.000 0.000 0.288 296 L C -0.387 176.524 176.870 0.069 0.000 1.035 296 L CA -0.903 54.004 54.840 0.111 0.000 0.820 296 L CB 1.127 43.253 42.059 0.111 0.000 1.204 296 L HN 0.326 nan 8.230 nan 0.000 0.424 297 V N 3.698 123.656 119.914 0.073 0.000 2.472 297 V HA 0.224 4.344 4.120 0.000 0.000 0.290 297 V C 0.371 176.494 176.094 0.049 0.000 1.037 297 V CA -0.835 61.511 62.300 0.076 0.000 0.908 297 V CB 1.867 33.759 31.823 0.114 0.000 0.985 297 V HN 0.636 nan 8.190 nan 0.000 0.454 298 K N 3.334 123.764 120.400 0.050 0.000 2.368 298 K HA 0.478 4.798 4.320 0.000 0.000 0.282 298 K C 0.758 177.386 176.600 0.047 0.000 1.035 298 K CA 1.017 57.333 56.287 0.050 0.000 0.973 298 K CB 0.186 32.723 32.500 0.062 0.000 0.957 298 K HN 1.102 nan 8.250 nan 0.000 0.474 299 G N 2.417 111.239 108.800 0.037 0.000 2.553 299 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 299 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 299 G C -0.617 174.288 174.900 0.008 0.000 1.277 299 G CA -0.124 44.991 45.100 0.025 0.000 0.910 299 G HN 0.892 nan 8.290 nan 0.000 0.576 300 S N -1.486 114.212 115.700 -0.003 0.000 2.690 300 S HA 0.816 5.286 4.470 0.000 0.000 0.291 300 S C -0.450 174.128 174.600 -0.037 0.000 1.138 300 S CA -0.176 58.010 58.200 -0.023 0.000 1.013 300 S CB 2.331 65.515 63.200 -0.026 0.000 1.053 300 S HN 1.631 nan 8.310 nan 0.000 0.539 301 V N 2.571 122.448 119.914 -0.062 0.000 2.709 301 V HA 0.505 4.625 4.120 0.000 0.000 0.308 301 V C -2.222 173.813 176.094 -0.100 0.000 1.062 301 V CA -1.904 60.342 62.300 -0.090 0.000 0.901 301 V CB 1.833 33.583 31.823 -0.122 0.000 1.003 301 V HN 0.918 nan 8.190 nan 0.000 0.425 302 P HA 0.236 nan 4.420 nan 0.000 0.270 302 P C 0.246 177.477 177.300 -0.116 0.000 1.221 302 P CA 1.067 64.104 63.100 -0.106 0.000 0.788 302 P CB 0.429 32.061 31.700 -0.113 0.000 0.904 303 G N 0.419 109.158 108.800 -0.102 0.000 2.733 303 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 303 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 303 G C -3.087 171.773 174.900 -0.067 0.000 1.373 303 G CA -0.556 44.488 45.100 -0.093 0.000 0.838 303 G HN 0.662 nan 8.290 nan 0.000 0.588 304 P HA 0.394 nan 4.420 nan 0.000 0.283 304 P C -0.681 176.609 177.300 -0.017 0.000 1.278 304 P CA -0.677 62.413 63.100 -0.018 0.000 0.834 304 P CB 1.011 32.719 31.700 0.013 0.000 1.150 305 D N 1.235 121.628 120.400 -0.011 0.000 2.493 305 D HA -0.023 4.617 4.640 0.000 0.000 0.240 305 D C 0.857 177.220 176.300 0.106 0.000 1.142 305 D CA 0.857 54.847 54.000 -0.016 0.000 0.872 305 D CB 0.213 41.031 40.800 0.028 0.000 1.173 305 D HN 0.455 nan 8.370 nan 0.000 0.467 306 K N -0.385 120.103 120.400 0.146 0.000 3.595 306 K HA -0.182 4.138 4.320 0.000 0.000 0.264 306 K C 0.725 177.489 176.600 0.273 0.000 1.163 306 K CA 0.543 57.006 56.287 0.293 0.000 1.011 306 K CB -0.700 31.947 32.500 0.244 0.000 1.297 306 K HN 0.389 nan 8.250 nan 0.000 0.520 307 R N 1.836 122.420 120.500 0.139 0.000 2.539 307 R HA 0.258 4.598 4.340 0.000 0.000 0.275 307 R C -0.237 176.063 176.300 0.001 0.000 1.077 307 R CA -0.408 55.742 56.100 0.083 0.000 1.097 307 R CB 0.432 30.728 30.300 -0.006 0.000 1.018 307 R HN 0.123 nan 8.270 nan 0.000 0.483 308 L N 5.020 126.176 121.223 -0.111 0.000 2.416 308 L HA 0.227 4.567 4.340 0.000 0.000 0.272 308 L C -0.879 175.795 176.870 -0.326 0.000 1.161 308 L CA 0.090 54.675 54.840 -0.425 0.000 0.845 308 L CB 1.245 43.066 42.059 -0.397 0.000 1.119 308 L HN 0.405 nan 8.230 nan 0.000 0.464 309 V N 3.066 122.759 119.914 -0.370 0.000 2.823 309 V HA 0.729 4.849 4.120 0.000 0.000 0.312 309 V C -0.279 175.583 176.094 -0.387 0.000 1.072 309 V CA -0.997 61.082 62.300 -0.369 0.000 0.937 309 V CB 1.802 33.383 31.823 -0.404 0.000 1.013 309 V HN 0.799 nan 8.190 nan 0.000 0.430 310 R N 2.001 122.277 120.500 -0.374 0.000 2.637 310 R HA 0.690 5.030 4.340 0.000 0.000 0.291 310 R C -1.681 174.604 176.300 -0.024 0.000 0.963 310 R CA -0.390 55.632 56.100 -0.130 0.000 0.901 310 R CB 2.256 32.501 30.300 -0.091 0.000 1.160 310 R HN 0.740 nan 8.270 nan 0.000 0.457 311 F N 1.346 121.479 119.950 0.305 0.000 2.507 311 F HA 0.583 5.110 4.527 0.000 0.000 0.327 311 F C 0.698 176.704 175.800 0.343 0.000 1.068 311 F CA -0.690 57.430 58.000 0.199 0.000 0.965 311 F CB 1.419 40.302 39.000 -0.195 0.000 1.192 311 F HN 0.190 nan 8.300 nan 0.000 0.476 312 R N 1.996 122.749 120.500 0.422 0.000 2.629 312 R HA 0.423 4.763 4.340 0.000 0.000 0.266 312 R C -3.532 173.003 176.300 0.392 0.000 1.051 312 R CA -1.947 54.304 56.100 0.250 0.000 0.895 312 R CB 2.377 32.289 30.300 -0.646 0.000 1.246 312 R HN 0.251 nan 8.270 nan 0.000 0.459 313 P HA 0.070 nan 4.420 nan 0.000 0.267 313 P C -0.623 176.777 177.300 0.166 0.000 1.209 313 P CA 0.202 63.472 63.100 0.283 0.000 0.763 313 P CB 0.855 32.596 31.700 0.068 0.000 0.816 314 A N 3.741 126.676 122.820 0.191 0.000 2.598 314 A HA -0.004 4.316 4.320 0.000 0.000 0.239 314 A C 1.422 179.044 177.584 0.063 0.000 1.032 314 A CA 0.473 52.583 52.037 0.121 0.000 0.760 314 A CB -0.454 18.635 19.000 0.148 0.000 0.946 314 A HN 0.566 nan 8.150 nan 0.000 0.512 315 V N 0.577 120.505 119.914 0.023 0.000 3.506 315 V HA 0.254 4.374 4.120 0.000 0.000 0.263 315 V C 0.760 176.856 176.094 0.004 0.000 1.203 315 V CA 1.049 63.354 62.300 0.007 0.000 1.133 315 V CB -1.025 30.787 31.823 -0.020 0.000 0.802 315 V HN 0.966 nan 8.190 nan 0.000 0.459 316 R N -0.335 120.166 120.500 0.002 0.000 2.928 316 R HA 0.540 4.880 4.340 0.000 0.000 0.248 316 R C -3.400 172.882 176.300 -0.029 0.000 1.796 316 R CA -1.187 54.905 56.100 -0.012 0.000 1.477 316 R CB 0.165 30.455 30.300 -0.017 0.000 1.484 316 R HN 0.230 nan 8.270 nan 0.000 0.623 317 P HA 0.301 nan 4.420 nan 0.000 0.281 317 P C -0.313 176.921 177.300 -0.110 0.000 1.249 317 P CA -0.697 62.349 63.100 -0.091 0.000 0.810 317 P CB 0.933 32.617 31.700 -0.026 0.000 1.008 318 N N -0.078 118.508 118.700 -0.189 0.000 2.454 318 N HA 0.060 4.800 4.740 0.000 0.000 0.177 318 N C -0.217 175.222 175.510 -0.118 0.000 1.049 318 N CA 0.755 53.725 53.050 -0.133 0.000 0.887 318 N CB 0.258 38.666 38.487 -0.133 0.000 1.095 318 N HN 0.462 nan 8.380 nan 0.000 0.446 319 D N 0.647 120.934 120.400 -0.188 0.000 2.340 319 D HA 0.194 4.834 4.640 0.000 0.000 0.243 319 D C -0.122 176.210 176.300 0.053 0.000 0.988 319 D CA -0.364 53.599 54.000 -0.062 0.000 0.959 319 D CB 1.674 42.454 40.800 -0.033 0.000 1.226 319 D HN -0.146 nan 8.370 nan 0.000 0.509 320 Q N 0.492 120.351 119.800 0.098 0.000 2.306 320 Q HA 0.332 4.672 4.340 0.000 0.000 0.241 320 Q C -2.472 173.640 176.000 0.187 0.000 0.948 320 Q CA -1.184 54.688 55.803 0.115 0.000 0.886 320 Q CB 0.822 29.602 28.738 0.069 0.000 1.227 320 Q HN 0.022 nan 8.270 nan 0.000 0.457 321 P HA 0.167 nan 4.420 nan 0.000 0.271 321 P C -1.343 175.988 177.300 0.052 0.000 1.216 321 P CA 0.078 63.241 63.100 0.104 0.000 0.776 321 P CB 0.664 32.400 31.700 0.061 0.000 0.881 322 R N 2.517 123.024 120.500 0.010 0.000 2.547 322 R HA 0.318 4.658 4.340 0.000 0.000 0.280 322 R C -0.307 175.974 176.300 -0.031 0.000 1.630 322 R CA -0.416 55.686 56.100 0.004 0.000 1.470 322 R CB 0.193 30.507 30.300 0.024 0.000 1.178 322 R HN 0.427 nan 8.270 nan 0.000 0.591 323 L N 1.907 123.115 121.223 -0.027 0.000 2.516 323 L HA -0.026 4.314 4.340 0.000 0.000 0.288 323 L C 0.024 176.876 176.870 -0.031 0.000 1.246 323 L CA 0.243 55.062 54.840 -0.035 0.000 0.844 323 L CB 0.095 42.138 42.059 -0.026 0.000 1.106 323 L HN 0.645 nan 8.230 nan 0.000 0.509 324 D N 0.550 120.928 120.400 -0.036 0.000 3.060 324 D HA -0.141 4.499 4.640 0.000 0.000 0.209 324 D C -2.323 173.966 176.300 -0.018 0.000 1.232 324 D CA 0.103 54.086 54.000 -0.028 0.000 0.841 324 D CB -1.011 39.774 40.800 -0.024 0.000 0.863 324 D HN 0.333 nan 8.370 nan 0.000 0.389 325 P HA 0.040 nan 4.420 nan 0.000 0.271 325 P C -0.046 177.256 177.300 0.003 0.000 1.216 325 P CA -0.184 62.911 63.100 -0.007 0.000 0.776 325 P CB 0.663 32.357 31.700 -0.011 0.000 0.881 326 E N 1.962 122.168 120.200 0.010 0.000 2.257 326 E HA 0.174 4.524 4.350 0.000 0.000 0.278 326 E C -0.977 175.637 176.600 0.025 0.000 1.049 326 E CA -0.415 55.995 56.400 0.016 0.000 0.876 326 E CB 0.427 30.138 29.700 0.018 0.000 1.035 326 E HN 0.111 nan 8.360 nan 0.000 0.419 327 V N 6.980 126.911 119.914 0.027 0.000 2.318 327 V HA 0.198 4.318 4.120 0.000 0.000 0.271 327 V C 1.118 177.242 176.094 0.050 0.000 1.030 327 V CA -0.274 62.047 62.300 0.035 0.000 0.844 327 V CB 1.031 32.871 31.823 0.028 0.000 1.015 327 V HN 0.752 nan 8.190 nan 0.000 0.460 328 R N 2.880 123.422 120.500 0.069 0.000 2.173 328 R HA 0.145 4.485 4.340 0.000 0.000 0.208 328 R C -0.312 176.093 176.300 0.175 0.000 1.035 328 R CA 0.644 56.799 56.100 0.093 0.000 1.004 328 R CB 0.423 30.769 30.300 0.077 0.000 0.917 328 R HN 0.623 nan 8.270 nan 0.000 0.462 329 Y N -0.510 119.781 120.300 -0.015 0.000 2.480 329 Y HA 0.297 4.847 4.550 0.000 0.000 0.329 329 Y C -1.692 174.169 175.900 -0.064 0.000 1.127 329 Y CA -1.414 56.664 58.100 -0.037 0.000 1.037 329 Y CB 1.564 39.999 38.460 -0.042 0.000 1.320 329 Y HN -0.375 nan 8.280 nan 0.000 0.446 330 V N 5.024 124.502 119.914 -0.725 0.000 2.444 330 V HA 0.390 4.510 4.120 0.000 0.000 0.294 330 V C -0.158 175.249 176.094 -1.146 0.000 1.022 330 V CA -0.795 61.087 62.300 -0.696 0.000 0.850 330 V CB 1.584 33.217 31.823 -0.316 0.000 0.992 330 V HN 0.806 nan 8.190 nan 0.000 0.426 331 S N 4.196 119.261 115.700 -1.057 0.000 2.505 331 S HA 0.228 4.698 4.470 0.000 0.000 0.276 331 S C 0.814 175.198 174.600 -0.360 0.000 1.274 331 S CA -0.423 57.318 58.200 -0.765 0.000 1.053 331 S CB 0.159 62.940 63.200 -0.697 0.000 0.919 331 S HN 0.749 nan 8.310 nan 0.000 0.490 332 N N 3.245 121.816 118.700 -0.215 0.000 2.214 332 N HA 0.054 4.794 4.740 0.000 0.000 0.214 332 N C -0.043 175.408 175.510 -0.098 0.000 1.132 332 N CA -0.110 52.850 53.050 -0.150 0.000 0.856 332 N CB 0.404 38.826 38.487 -0.108 0.000 1.020 332 N HN 0.766 nan 8.380 nan 0.000 0.509 333 E N 1.500 121.674 120.200 -0.044 0.000 2.414 333 E HA -0.006 4.344 4.350 0.000 0.000 0.263 333 E C -0.092 176.487 176.600 -0.035 0.000 1.000 333 E CA 0.044 56.442 56.400 -0.003 0.000 0.914 333 E CB 0.696 30.434 29.700 0.064 0.000 0.948 333 E HN -0.030 nan 8.360 nan 0.000 0.444 334 S N 3.335 119.011 115.700 -0.038 0.000 2.558 334 S HA -0.062 4.408 4.470 0.000 0.000 0.291 334 S C 0.610 175.194 174.600 -0.027 0.000 1.306 334 S CA -0.241 57.926 58.200 -0.053 0.000 1.056 334 S CB 0.236 63.416 63.200 -0.034 0.000 0.836 334 S HN 0.549 nan 8.310 nan 0.000 0.504 335 N N 3.017 121.695 118.700 -0.037 0.000 2.370 335 N HA 0.109 4.849 4.740 0.000 0.000 0.198 335 N C -0.523 174.996 175.510 0.015 0.000 1.156 335 N CA 0.311 53.365 53.050 0.007 0.000 0.839 335 N CB 0.261 38.769 38.487 0.035 0.000 0.989 335 N HN 0.628 nan 8.380 nan 0.000 0.468 336 Q N 0.026 119.828 119.800 0.003 0.000 2.381 336 Q HA 0.603 4.943 4.340 0.000 0.000 0.263 336 Q C 0.085 176.089 176.000 0.006 0.000 1.030 336 Q CA -0.666 55.142 55.803 0.007 0.000 0.772 336 Q CB 1.718 30.457 28.738 0.003 0.000 1.232 336 Q HN 0.228 nan 8.270 nan 0.000 0.476 337 G N 0.000 108.806 108.800 0.009 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 45.105 45.100 0.009 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925