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 1vq4_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 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 0.627 120.425 119.800 -0.002 0.000 2.397 2 Q HA -0.107 4.233 4.340 0.000 0.000 0.339 2 Q C -2.072 173.926 176.000 -0.002 0.000 1.314 2 Q CA 0.529 56.330 55.803 -0.004 0.000 0.927 2 Q CB -0.892 27.842 28.738 -0.007 0.000 1.037 2 Q HN 0.317 nan 8.270 nan 0.000 0.305 3 P HA 0.065 nan 4.420 nan 0.000 0.268 3 P C -0.127 177.173 177.300 0.001 0.000 1.208 3 P CA 0.117 63.218 63.100 0.001 0.000 0.777 3 P CB 0.659 32.361 31.700 0.003 0.000 0.875 4 S N 1.841 117.542 115.700 0.001 0.000 2.624 4 S HA 0.498 4.968 4.470 0.000 0.000 0.263 4 S C 0.113 174.716 174.600 0.004 0.000 1.287 4 S CA -0.315 57.885 58.200 0.002 0.000 0.990 4 S CB 0.342 63.544 63.200 0.002 0.000 0.950 4 S HN 0.502 nan 8.310 nan 0.000 0.561 5 R N 1.122 121.625 120.500 0.005 0.000 2.979 5 R HA 0.226 4.566 4.340 0.000 0.000 0.245 5 R C -3.337 172.969 176.300 0.011 0.000 1.104 5 R CA -1.076 55.029 56.100 0.009 0.000 1.056 5 R CB 0.282 30.588 30.300 0.009 0.000 1.265 5 R HN 0.473 nan 8.270 nan 0.000 0.470 6 P HA 0.085 nan 4.420 nan 0.000 0.266 6 P C -0.712 176.603 177.300 0.025 0.000 1.193 6 P CA -0.204 62.909 63.100 0.022 0.000 0.770 6 P CB 0.420 32.138 31.700 0.029 0.000 0.836 7 R N 1.371 121.885 120.500 0.024 0.000 2.827 7 R HA 0.231 4.571 4.340 0.000 0.000 0.269 7 R C -0.135 176.196 176.300 0.051 0.000 1.048 7 R CA -0.125 55.987 56.100 0.020 0.000 1.173 7 R CB -0.123 30.180 30.300 0.004 0.000 1.070 7 R HN 0.151 nan 8.270 nan 0.000 0.498 8 K N 1.630 122.061 120.400 0.052 0.000 2.310 8 K HA 0.331 4.651 4.320 0.000 0.000 0.290 8 K C 0.382 177.128 176.600 0.243 0.000 1.077 8 K CA 0.727 57.085 56.287 0.118 0.000 0.922 8 K CB 0.464 33.028 32.500 0.107 0.000 1.057 8 K HN 0.922 nan 8.250 nan 0.000 0.479 9 G N 1.499 110.450 108.800 0.253 0.000 2.758 9 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 9 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 9 G C -0.486 174.612 174.900 0.331 0.000 1.389 9 G CA -0.336 44.975 45.100 0.351 0.000 0.845 9 G HN 0.576 nan 8.290 nan 0.000 0.572 10 S N -0.778 115.111 115.700 0.315 0.000 2.578 10 S HA 0.606 5.076 4.470 0.000 0.000 0.283 10 S C 0.972 175.801 174.600 0.381 0.000 1.195 10 S CA -0.757 57.630 58.200 0.311 0.000 1.050 10 S CB 1.165 64.581 63.200 0.360 0.000 1.012 10 S HN 0.990 nan 8.310 nan 0.000 0.511 11 L N 4.595 125.967 121.223 0.249 0.000 2.653 11 L HA 0.364 4.704 4.340 0.000 0.000 0.231 11 L C 1.908 178.845 176.870 0.112 0.000 1.153 11 L CA 0.672 55.630 54.840 0.196 0.000 0.933 11 L CB -0.527 41.592 42.059 0.098 0.000 1.175 11 L HN 0.958 nan 8.230 nan 0.000 0.473 12 G N -2.024 106.827 108.800 0.085 0.000 2.838 12 G HA2 -0.071 3.889 3.960 0.000 0.000 0.210 12 G HA3 -0.071 3.889 3.960 0.000 0.000 0.210 12 G C 0.640 175.305 174.900 -0.392 0.000 1.153 12 G CA 0.020 45.006 45.100 -0.191 0.000 0.778 12 G HN 0.265 nan 8.290 nan 0.000 0.539 13 F N 1.477 121.411 119.950 -0.026 0.000 2.923 13 F HA 0.505 5.032 4.527 0.000 0.000 0.314 13 F C 1.127 176.857 175.800 -0.117 0.000 1.196 13 F CA -1.036 56.913 58.000 -0.085 0.000 1.320 13 F CB 0.850 39.774 39.000 -0.126 0.000 0.953 13 F HN 0.083 nan 8.300 nan 0.000 0.505 14 G N 0.251 109.088 108.800 0.061 0.000 2.644 14 G HA2 0.650 4.610 3.960 0.000 0.000 0.307 14 G HA3 0.650 4.610 3.960 0.000 0.000 0.307 14 G C -2.349 172.561 174.900 0.016 0.000 1.250 14 G CA -1.335 43.791 45.100 0.043 0.000 0.996 14 G HN -0.042 nan 8.290 nan 0.000 0.489 15 P HA 0.323 nan 4.420 nan 0.000 0.272 15 P C -0.621 176.675 177.300 -0.006 0.000 1.223 15 P CA -0.530 62.600 63.100 0.050 0.000 0.784 15 P CB 1.159 32.893 31.700 0.058 0.000 0.923 16 R N 1.239 121.739 120.500 -0.001 0.000 4.164 16 R HA 0.113 4.453 4.340 0.000 0.000 0.195 16 R C 0.692 177.036 176.300 0.074 0.000 1.712 16 R CA 0.046 56.058 56.100 -0.147 0.000 1.457 16 R CB -0.601 29.623 30.300 -0.126 0.000 1.387 16 R HN 0.467 nan 8.270 nan 0.000 0.785 17 K N -0.466 119.995 120.400 0.102 0.000 2.280 17 K HA 0.493 4.813 4.320 0.000 0.000 0.234 17 K C -0.469 176.306 176.600 0.293 0.000 1.028 17 K CA -1.036 55.361 56.287 0.185 0.000 0.882 17 K CB 1.443 34.011 32.500 0.113 0.000 1.194 17 K HN -0.014 nan 8.250 nan 0.000 0.458 18 R N 0.751 121.384 120.500 0.221 0.000 2.543 18 R HA 0.057 4.397 4.340 0.000 0.000 0.277 18 R C 0.101 176.540 176.300 0.231 0.000 1.074 18 R CA -0.134 56.129 56.100 0.271 0.000 1.076 18 R CB 1.016 31.443 30.300 0.212 0.000 0.993 18 R HN 0.613 nan 8.270 nan 0.000 0.459 19 S N 0.835 116.648 115.700 0.189 0.000 2.572 19 S HA -0.010 4.460 4.470 0.000 0.000 0.279 19 S C 1.141 175.791 174.600 0.084 0.000 1.341 19 S CA -0.375 57.842 58.200 0.028 0.000 1.043 19 S CB 1.096 64.162 63.200 -0.224 0.000 0.887 19 S HN 0.600 nan 8.310 nan 0.000 0.516 20 T N 3.330 117.909 114.554 0.041 0.000 2.770 20 T HA 0.051 4.401 4.350 0.000 0.000 0.263 20 T C 0.449 175.175 174.700 0.043 0.000 1.039 20 T CA 0.959 63.090 62.100 0.051 0.000 1.142 20 T CB -0.063 68.825 68.868 0.032 0.000 0.868 20 T HN 0.549 nan 8.240 nan 0.000 0.435 21 S N 0.817 116.514 115.700 -0.004 0.000 2.451 21 S HA 0.278 4.748 4.470 0.000 0.000 0.301 21 S C 0.774 175.335 174.600 -0.065 0.000 1.116 21 S CA -0.643 57.550 58.200 -0.011 0.000 1.093 21 S CB 2.213 65.399 63.200 -0.024 0.000 1.017 21 S HN 0.427 nan 8.310 nan 0.000 0.482 22 E N 2.206 122.395 120.200 -0.019 0.000 2.347 22 E HA -0.048 4.302 4.350 0.000 0.000 0.196 22 E C -0.186 176.353 176.600 -0.101 0.000 1.008 22 E CA 0.649 57.008 56.400 -0.069 0.000 0.852 22 E CB 0.286 30.034 29.700 0.079 0.000 0.783 22 E HN 0.486 nan 8.360 nan 0.000 0.505 23 T N 3.283 117.793 114.554 -0.072 0.000 2.743 23 T HA 0.269 4.619 4.350 0.000 0.000 0.293 23 T C -2.521 172.096 174.700 -0.139 0.000 0.945 23 T CA -1.568 60.476 62.100 -0.093 0.000 1.030 23 T CB 1.527 70.369 68.868 -0.043 0.000 0.912 23 T HN 0.038 nan 8.240 nan 0.000 0.483 24 P HA 0.183 nan 4.420 nan 0.000 0.268 24 P C -0.498 176.617 177.300 -0.308 0.000 1.208 24 P CA -0.383 62.537 63.100 -0.299 0.000 0.777 24 P CB 0.516 31.964 31.700 -0.420 0.000 0.875 25 R N 2.709 123.024 120.500 -0.309 0.000 2.468 25 R HA 0.353 4.693 4.340 0.000 0.000 0.302 25 R C -0.451 175.686 176.300 -0.272 0.000 1.041 25 R CA -0.611 55.361 56.100 -0.213 0.000 0.899 25 R CB 0.033 30.288 30.300 -0.074 0.000 1.167 25 R HN 0.430 nan 8.270 nan 0.000 0.483 26 F N 1.872 121.700 119.950 -0.204 0.000 2.553 26 F HA -0.044 4.483 4.527 0.000 0.000 0.356 26 F C 1.825 177.375 175.800 -0.417 0.000 1.142 26 F CA 0.487 58.239 58.000 -0.414 0.000 1.322 26 F CB 0.630 39.126 39.000 -0.840 0.000 1.126 26 F HN 0.562 nan 8.300 nan 0.000 0.599 27 N N -1.079 117.520 118.700 -0.168 0.000 2.200 27 N HA 0.218 4.958 4.740 0.000 0.000 0.224 27 N C -0.883 174.482 175.510 -0.242 0.000 1.179 27 N CA -0.237 52.712 53.050 -0.167 0.000 0.877 27 N CB 0.669 39.101 38.487 -0.092 0.000 1.072 27 N HN 0.304 nan 8.380 nan 0.000 0.519 28 S N -0.306 115.132 115.700 -0.436 0.000 2.541 28 S HA 0.474 4.944 4.470 0.000 0.000 0.271 28 S C -1.847 172.342 174.600 -0.685 0.000 1.133 28 S CA -0.724 57.244 58.200 -0.387 0.000 0.876 28 S CB 1.084 64.166 63.200 -0.196 0.000 1.105 28 S HN 0.330 nan 8.310 nan 0.000 0.470 29 W N 1.284 122.552 121.300 -0.053 0.000 2.962 29 W HA 0.542 5.202 4.660 0.000 0.000 0.341 29 W C -2.521 173.953 176.519 -0.076 0.000 1.155 29 W CA -1.895 55.396 57.345 -0.089 0.000 1.165 29 W CB 0.439 29.858 29.460 -0.068 0.000 1.435 29 W HN 0.433 nan 8.180 nan 0.000 0.546 30 P HA 0.102 nan 4.420 nan 0.000 0.275 30 P C -0.267 177.082 177.300 0.081 0.000 1.270 30 P CA -0.312 62.846 63.100 0.097 0.000 0.791 30 P CB 0.457 32.201 31.700 0.074 0.000 1.089 31 S N -0.857 114.866 115.700 0.040 0.000 2.632 31 S HA 0.225 4.695 4.470 0.000 0.000 0.271 31 S C -0.211 174.390 174.600 0.002 0.000 1.260 31 S CA -0.739 57.474 58.200 0.022 0.000 1.010 31 S CB 0.314 63.521 63.200 0.012 0.000 0.965 31 S HN 0.258 nan 8.310 nan 0.000 0.534 32 D N 2.111 122.507 120.400 -0.008 0.000 2.545 32 D HA 0.165 4.805 4.640 0.000 0.000 0.227 32 D C 0.120 176.404 176.300 -0.026 0.000 1.150 32 D CA 0.106 54.090 54.000 -0.026 0.000 1.046 32 D CB 0.272 41.055 40.800 -0.028 0.000 1.098 32 D HN 0.577 nan 8.370 nan 0.000 0.502 33 D N 1.142 121.525 120.400 -0.028 0.000 2.733 33 D HA 0.039 4.679 4.640 0.000 0.000 0.262 33 D C 1.453 177.729 176.300 -0.040 0.000 1.497 33 D CA 0.156 54.139 54.000 -0.028 0.000 1.101 33 D CB 0.295 41.083 40.800 -0.020 0.000 1.014 33 D HN 0.285 nan 8.370 nan 0.000 0.319 34 G N 0.326 109.098 108.800 -0.048 0.000 2.332 34 G HA2 -0.019 3.941 3.960 0.000 0.000 0.311 34 G HA3 -0.019 3.941 3.960 0.000 0.000 0.311 34 G C 0.148 175.000 174.900 -0.081 0.000 1.392 34 G CA -0.135 44.928 45.100 -0.062 0.000 1.110 34 G HN 0.345 nan 8.290 nan 0.000 0.594 35 Q N 0.174 119.911 119.800 -0.105 0.000 2.382 35 Q HA 0.229 4.569 4.340 0.000 0.000 0.229 35 Q C -2.221 173.664 176.000 -0.191 0.000 1.006 35 Q CA -1.348 54.370 55.803 -0.141 0.000 0.916 35 Q CB 0.321 28.964 28.738 -0.157 0.000 1.235 35 Q HN 0.198 nan 8.270 nan 0.000 0.512 36 P HA 0.014 nan 4.420 nan 0.000 0.262 36 P C -0.750 176.308 177.300 -0.403 0.000 1.182 36 P CA 0.536 63.464 63.100 -0.287 0.000 0.761 36 P CB 0.389 31.901 31.700 -0.314 0.000 0.795 37 G N 1.204 109.923 108.800 -0.135 0.000 2.616 37 G HA2 0.358 4.318 3.960 0.000 0.000 0.294 37 G HA3 0.358 4.318 3.960 0.000 0.000 0.294 37 G C -1.354 173.530 174.900 -0.027 0.000 1.489 37 G CA -0.553 44.526 45.100 -0.036 0.000 0.836 37 G HN 0.300 nan 8.290 nan 0.000 0.527 38 V N 1.151 121.052 119.914 -0.021 0.000 2.529 38 V HA 0.104 4.224 4.120 0.000 0.000 0.292 38 V C 0.873 176.919 176.094 -0.080 0.000 1.028 38 V CA 0.445 62.697 62.300 -0.079 0.000 1.074 38 V CB 1.250 33.022 31.823 -0.085 0.000 0.958 38 V HN 0.759 nan 8.190 nan 0.000 0.481 39 Q N 3.574 123.318 119.800 -0.093 0.000 2.412 39 Q HA 0.464 4.804 4.340 0.000 0.000 0.298 39 Q C 0.591 176.704 176.000 0.189 0.000 0.938 39 Q CA 0.075 55.873 55.803 -0.009 0.000 0.968 39 Q CB 0.683 29.417 28.738 -0.006 0.000 1.187 39 Q HN 0.979 nan 8.270 nan 0.000 0.421 40 G N 0.027 108.976 108.800 0.248 0.000 2.328 40 G HA2 0.424 4.384 3.960 0.000 0.000 0.295 40 G HA3 0.424 4.384 3.960 0.000 0.000 0.295 40 G C -2.134 173.168 174.900 0.670 0.000 1.413 40 G CA -0.625 44.787 45.100 0.520 0.000 0.817 40 G HN 0.101 nan 8.290 nan 0.000 0.546 41 F N -0.613 119.665 119.950 0.546 0.000 2.926 41 F HA 0.837 5.364 4.527 0.000 0.000 0.321 41 F C -0.665 175.416 175.800 0.469 0.000 1.168 41 F CA 0.207 58.471 58.000 0.439 0.000 0.890 41 F CB 1.460 40.698 39.000 0.398 0.000 1.357 41 F HN 1.434 nan 8.300 nan 0.000 0.468 42 A N 0.499 123.282 122.820 -0.061 0.000 2.593 42 A HA 0.954 5.274 4.320 0.000 0.000 0.290 42 A C -1.003 176.582 177.584 0.001 0.000 1.126 42 A CA -0.143 51.918 52.037 0.041 0.000 0.695 42 A CB 1.452 20.344 19.000 -0.180 0.000 1.290 42 A HN 1.735 nan 8.150 nan 0.000 0.414 43 G N -1.503 107.264 108.800 -0.055 0.000 2.634 43 G HA2 0.577 4.537 3.960 0.000 0.000 0.309 43 G HA3 0.577 4.537 3.960 0.000 0.000 0.309 43 G C -2.236 172.427 174.900 -0.396 0.000 1.299 43 G CA -0.401 44.667 45.100 -0.053 0.000 0.798 43 G HN 0.709 nan 8.290 nan 0.000 0.490 44 Y N 0.541 120.885 120.300 0.074 0.000 2.338 44 Y HA 0.480 5.030 4.550 0.000 0.000 0.333 44 Y C 0.511 176.372 175.900 -0.065 0.000 0.968 44 Y CA -0.797 57.319 58.100 0.027 0.000 1.123 44 Y CB 2.255 40.769 38.460 0.089 0.000 1.165 44 Y HN 0.508 nan 8.280 nan 0.000 0.452 45 K N 1.977 122.369 120.400 -0.012 0.000 2.472 45 K HA 0.263 4.583 4.320 0.000 0.000 0.280 45 K C 0.344 176.676 176.600 -0.445 0.000 1.028 45 K CA 0.732 56.917 56.287 -0.170 0.000 1.045 45 K CB 0.627 33.045 32.500 -0.137 0.000 0.902 45 K HN 0.921 nan 8.250 nan 0.000 0.478 46 A N 3.739 126.132 122.820 -0.712 0.000 1.970 46 A HA 0.416 4.736 4.320 0.000 0.000 0.204 46 A C 0.772 177.711 177.584 -1.075 0.000 1.325 46 A CA 1.012 52.166 52.037 -1.472 0.000 0.767 46 A CB 0.185 18.336 19.000 -1.416 0.000 0.949 46 A HN 0.909 nan 8.150 nan 0.000 0.481 47 G N -1.779 106.569 108.800 -0.753 0.000 2.344 47 G HA2 0.438 4.398 3.960 0.000 0.000 0.282 47 G HA3 0.438 4.398 3.960 0.000 0.000 0.282 47 G C -1.295 173.537 174.900 -0.113 0.000 1.281 47 G CA -0.450 44.450 45.100 -0.332 0.000 0.877 47 G HN 0.222 nan 8.290 nan 0.000 0.494 48 M N 0.361 120.054 119.600 0.154 0.000 2.572 48 M HA 0.726 5.206 4.480 0.000 0.000 0.299 48 M C -0.459 175.974 176.300 0.222 0.000 1.205 48 M CA -0.677 54.712 55.300 0.149 0.000 0.876 48 M CB 2.885 35.532 32.600 0.079 0.000 1.728 48 M HN 0.927 nan 8.290 nan 0.000 0.458 49 T N -2.209 112.437 114.554 0.153 0.000 2.769 49 T HA 0.532 4.882 4.350 0.000 0.000 0.306 49 T C -1.299 173.480 174.700 0.131 0.000 1.400 49 T CA -1.108 61.065 62.100 0.122 0.000 1.007 49 T CB 1.382 70.254 68.868 0.007 0.000 1.392 49 T HN 0.773 nan 8.240 nan 0.000 0.500 50 H N -0.762 118.290 119.070 -0.031 0.000 2.533 50 H HA 0.878 5.434 4.556 0.000 0.000 0.343 50 H C -1.167 174.118 175.328 -0.073 0.000 1.160 50 H CA -1.249 54.783 56.048 -0.026 0.000 1.218 50 H CB 1.440 31.203 29.762 0.001 0.000 1.566 50 H HN 0.580 nan 8.280 nan 0.000 0.522 51 V N 1.911 121.818 119.914 -0.012 0.000 2.960 51 V HA 0.429 4.549 4.120 0.000 0.000 0.315 51 V C -0.900 175.211 176.094 0.028 0.000 1.087 51 V CA -0.806 61.441 62.300 -0.089 0.000 0.982 51 V CB 2.227 34.022 31.823 -0.047 0.000 1.039 51 V HN 0.655 nan 8.190 nan 0.000 0.437 52 V N 6.316 126.260 119.914 0.051 0.000 2.398 52 V HA 0.555 4.675 4.120 0.000 0.000 0.286 52 V C -0.446 175.696 176.094 0.081 0.000 1.026 52 V CA -0.427 61.942 62.300 0.115 0.000 0.868 52 V CB 1.240 33.177 31.823 0.191 0.000 0.982 52 V HN 0.647 nan 8.190 nan 0.000 0.443 53 L N 4.683 125.946 121.223 0.067 0.000 2.279 53 L HA 0.653 4.993 4.340 0.000 0.000 0.262 53 L C -0.206 176.692 176.870 0.046 0.000 1.019 53 L CA -0.564 54.306 54.840 0.050 0.000 0.823 53 L CB 2.226 44.309 42.059 0.040 0.000 1.358 53 L HN 0.355 nan 8.230 nan 0.000 0.432 54 V N 1.835 121.771 119.914 0.036 0.000 2.383 54 V HA 0.287 4.407 4.120 0.000 0.000 0.275 54 V C 0.315 176.427 176.094 0.030 0.000 1.036 54 V CA -0.963 61.356 62.300 0.032 0.000 0.889 54 V CB 1.127 32.965 31.823 0.026 0.000 0.985 54 V HN 0.716 nan 8.190 nan 0.000 0.459 55 N N 4.001 122.720 118.700 0.031 0.000 2.301 55 N HA -0.104 4.636 4.740 0.000 0.000 0.267 55 N C 0.617 176.144 175.510 0.028 0.000 1.304 55 N CA 0.553 53.621 53.050 0.031 0.000 0.851 55 N CB 0.727 39.232 38.487 0.030 0.000 1.070 55 N HN 0.793 nan 8.380 nan 0.000 0.483 56 D N 2.482 122.900 120.400 0.030 0.000 2.366 56 D HA -0.051 4.589 4.640 0.000 0.000 0.205 56 D C -0.249 176.071 176.300 0.033 0.000 1.022 56 D CA 0.117 54.133 54.000 0.027 0.000 0.868 56 D CB 0.353 41.167 40.800 0.023 0.000 0.953 56 D HN 0.665 nan 8.370 nan 0.000 0.514 57 E N 1.987 122.211 120.200 0.039 0.000 2.220 57 E HA 0.020 4.370 4.350 0.000 0.000 0.272 57 E C -1.508 175.111 176.600 0.032 0.000 1.099 57 E CA -1.403 55.023 56.400 0.042 0.000 0.907 57 E CB 1.375 31.102 29.700 0.046 0.000 1.022 57 E HN 0.082 nan 8.360 nan 0.000 0.428 58 P HA -0.156 nan 4.420 nan 0.000 0.220 58 P C 0.167 177.480 177.300 0.021 0.000 1.148 58 P CA 1.030 64.144 63.100 0.024 0.000 0.803 58 P CB 0.341 32.054 31.700 0.023 0.000 0.782 59 N N -0.395 118.319 118.700 0.023 0.000 2.322 59 N HA 0.022 4.762 4.740 0.000 0.000 0.194 59 N C 0.464 175.986 175.510 0.020 0.000 1.126 59 N CA 0.251 53.313 53.050 0.020 0.000 0.845 59 N CB 0.246 38.745 38.487 0.019 0.000 0.976 59 N HN 0.116 nan 8.380 nan 0.000 0.475 60 S N 1.010 116.723 115.700 0.022 0.000 2.508 60 S HA 0.381 4.851 4.470 0.000 0.000 0.284 60 S C -1.806 172.805 174.600 0.018 0.000 1.192 60 S CA -1.469 56.744 58.200 0.021 0.000 1.070 60 S CB 1.676 64.891 63.200 0.025 0.000 1.004 60 S HN -0.126 nan 8.310 nan 0.000 0.493 61 P HA 0.116 nan 4.420 nan 0.000 0.230 61 P C 0.527 177.836 177.300 0.016 0.000 1.158 61 P CA 0.671 63.779 63.100 0.015 0.000 0.769 61 P CB 0.132 31.840 31.700 0.013 0.000 0.807 62 R N -0.263 120.248 120.500 0.018 0.000 2.362 62 R HA 0.085 4.425 4.340 0.000 0.000 0.227 62 R C 0.505 176.818 176.300 0.021 0.000 0.905 62 R CA -0.162 55.950 56.100 0.020 0.000 1.067 62 R CB -0.042 30.271 30.300 0.022 0.000 1.078 62 R HN 0.336 nan 8.270 nan 0.000 0.516 63 E N 0.765 120.977 120.200 0.021 0.000 2.729 63 E HA -0.059 4.291 4.350 0.000 0.000 0.246 63 E C 0.679 177.291 176.600 0.019 0.000 0.984 63 E CA 1.002 57.415 56.400 0.021 0.000 0.951 63 E CB 0.144 29.857 29.700 0.021 0.000 0.914 63 E HN 0.334 nan 8.360 nan 0.000 0.509 64 G N 3.618 112.430 108.800 0.021 0.000 2.218 64 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 64 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 64 G C 0.248 175.160 174.900 0.020 0.000 0.994 64 G CA 0.090 45.202 45.100 0.019 0.000 0.637 64 G HN 0.515 nan 8.290 nan 0.000 0.505 65 M N 0.916 120.529 119.600 0.022 0.000 2.371 65 M HA 0.439 4.919 4.480 0.000 0.000 0.301 65 M C 0.288 176.605 176.300 0.029 0.000 1.173 65 M CA -0.606 54.708 55.300 0.023 0.000 1.020 65 M CB 0.581 33.194 32.600 0.022 0.000 1.490 65 M HN -0.001 nan 8.290 nan 0.000 0.485 66 E N 1.880 122.099 120.200 0.031 0.000 2.373 66 E HA 0.159 4.509 4.350 0.000 0.000 0.267 66 E C -1.050 175.577 176.600 0.045 0.000 1.032 66 E CA 0.349 56.773 56.400 0.041 0.000 0.889 66 E CB 0.799 30.523 29.700 0.041 0.000 0.984 66 E HN 0.455 nan 8.360 nan 0.000 0.425 67 E N 0.722 120.955 120.200 0.056 0.000 2.291 67 E HA 0.216 4.566 4.350 0.000 0.000 0.276 67 E C -1.381 175.265 176.600 0.075 0.000 0.896 67 E CA -0.391 56.043 56.400 0.057 0.000 0.774 67 E CB 1.589 31.318 29.700 0.049 0.000 1.227 67 E HN 0.227 nan 8.360 nan 0.000 0.413 68 T N 2.051 116.655 114.554 0.083 0.000 2.780 68 T HA 0.392 4.742 4.350 0.000 0.000 0.294 68 T C -0.514 174.240 174.700 0.091 0.000 0.949 68 T CA -0.416 61.752 62.100 0.115 0.000 1.074 68 T CB 0.884 69.825 68.868 0.122 0.000 0.910 68 T HN 0.105 nan 8.240 nan 0.000 0.501 69 V N 6.357 126.333 119.914 0.104 0.000 2.577 69 V HA 0.362 4.482 4.120 0.000 0.000 0.303 69 V C -2.406 173.744 176.094 0.094 0.000 1.042 69 V CA -2.256 60.093 62.300 0.080 0.000 0.872 69 V CB 2.021 33.882 31.823 0.062 0.000 0.998 69 V HN 0.666 nan 8.190 nan 0.000 0.423 70 P HA 0.307 nan 4.420 nan 0.000 0.268 70 P C -1.041 176.297 177.300 0.063 0.000 1.205 70 P CA 0.034 63.179 63.100 0.075 0.000 0.771 70 P CB 0.808 32.535 31.700 0.044 0.000 0.858 71 V N 2.730 122.682 119.914 0.063 0.000 2.808 71 V HA 0.321 4.441 4.120 0.000 0.000 0.308 71 V C -0.277 175.838 176.094 0.035 0.000 1.099 71 V CA -0.421 61.906 62.300 0.045 0.000 0.920 71 V CB 2.572 34.417 31.823 0.036 0.000 1.014 71 V HN 0.417 nan 8.190 nan 0.000 0.425 72 T N 3.826 118.390 114.554 0.018 0.000 2.767 72 T HA 0.508 4.859 4.350 0.000 0.000 0.284 72 T C -0.215 174.464 174.700 -0.034 0.000 0.973 72 T CA -0.294 61.796 62.100 -0.017 0.000 0.996 72 T CB 1.417 70.267 68.868 -0.030 0.000 0.927 72 T HN 0.365 nan 8.240 nan 0.000 0.456 73 V N 5.554 125.401 119.914 -0.111 0.000 2.498 73 V HA 0.448 4.568 4.120 0.000 0.000 0.279 73 V C 0.084 176.064 176.094 -0.189 0.000 1.048 73 V CA -0.445 61.764 62.300 -0.152 0.000 0.967 73 V CB 0.682 32.338 31.823 -0.278 0.000 0.988 73 V HN 0.759 nan 8.190 nan 0.000 0.473 74 I N 3.888 124.441 120.570 -0.028 0.000 2.533 74 I HA 0.382 4.552 4.170 0.000 0.000 0.290 74 I C -0.056 176.133 176.117 0.121 0.000 1.056 74 I CA -0.581 60.733 61.300 0.024 0.000 1.057 74 I CB 2.230 40.328 38.000 0.164 0.000 1.240 74 I HN 0.564 nan 8.210 nan 0.000 0.423 75 E N 4.745 125.021 120.200 0.127 0.000 2.129 75 E HA 0.179 4.529 4.350 0.000 0.000 0.283 75 E C -0.277 176.470 176.600 0.245 0.000 1.080 75 E CA -0.133 56.395 56.400 0.213 0.000 0.867 75 E CB 0.853 30.700 29.700 0.244 0.000 1.056 75 E HN 0.564 nan 8.360 nan 0.000 0.404 76 T N 0.906 115.593 114.554 0.221 0.000 3.378 76 T HA 0.344 4.694 4.350 0.000 0.000 0.359 76 T C -2.506 172.362 174.700 0.280 0.000 1.815 76 T CA -2.199 60.061 62.100 0.267 0.000 1.509 76 T CB 0.436 69.434 68.868 0.217 0.000 1.049 76 T HN 0.076 nan 8.240 nan 0.000 0.705 77 P HA 0.308 nan 4.420 nan 0.000 0.274 77 P C -2.516 174.917 177.300 0.222 0.000 1.260 77 P CA -1.266 61.940 63.100 0.177 0.000 0.793 77 P CB -0.347 31.439 31.700 0.142 0.000 1.048 78 P HA 0.183 nan 4.420 nan 0.000 0.272 78 P C -0.289 176.989 177.300 -0.036 0.000 1.223 78 P CA 0.589 63.767 63.100 0.130 0.000 0.784 78 P CB 0.372 32.101 31.700 0.048 0.000 0.923 79 M N 1.633 121.083 119.600 -0.249 0.000 2.861 79 M HA 0.530 5.010 4.480 0.000 0.000 0.294 79 M C 0.072 176.173 176.300 -0.332 0.000 1.185 79 M CA -0.711 54.315 55.300 -0.456 0.000 0.809 79 M CB 1.760 33.934 32.600 -0.710 0.000 1.722 79 M HN 0.099 nan 8.290 nan 0.000 0.496 80 R N 0.235 120.601 120.500 -0.223 0.000 2.539 80 R HA 0.459 4.799 4.340 0.000 0.000 0.295 80 R C -1.271 175.075 176.300 0.076 0.000 1.138 80 R CA -0.512 55.587 56.100 -0.002 0.000 0.936 80 R CB 1.656 31.898 30.300 -0.096 0.000 1.182 80 R HN 0.794 nan 8.270 nan 0.000 0.459 81 A N 3.136 126.040 122.820 0.139 0.000 2.545 81 A HA 0.149 4.469 4.320 0.000 0.000 0.297 81 A C 1.163 178.720 177.584 -0.045 0.000 1.340 81 A CA -0.250 51.764 52.037 -0.038 0.000 1.016 81 A CB 0.079 18.948 19.000 -0.219 0.000 1.122 81 A HN 0.576 nan 8.150 nan 0.000 0.537 82 V N 1.517 121.422 119.914 -0.015 0.000 3.041 82 V HA 0.218 4.338 4.120 0.000 0.000 0.260 82 V C 1.244 177.167 176.094 -0.285 0.000 1.105 82 V CA 1.754 64.053 62.300 -0.001 0.000 1.125 82 V CB -1.122 30.851 31.823 0.251 0.000 0.730 82 V HN 1.058 nan 8.190 nan 0.000 0.479 83 A N -0.318 122.218 122.820 -0.472 0.000 2.612 83 A HA 0.672 4.992 4.320 0.000 0.000 0.293 83 A C -1.695 175.639 177.584 -0.418 0.000 1.075 83 A CA -0.366 51.265 52.037 -0.676 0.000 0.680 83 A CB 1.682 19.679 19.000 -1.671 0.000 1.279 83 A HN -0.015 nan 8.150 nan 0.000 0.411 84 L N 1.856 122.892 121.223 -0.312 0.000 2.295 84 L HA 0.592 4.932 4.340 0.000 0.000 0.281 84 L C -0.068 176.706 176.870 -0.160 0.000 1.018 84 L CA -0.270 54.454 54.840 -0.194 0.000 0.841 84 L CB 0.841 42.822 42.059 -0.130 0.000 1.218 84 L HN 0.949 nan 8.230 nan 0.000 0.424 85 R N 4.362 124.772 120.500 -0.151 0.000 2.368 85 R HA 0.757 5.097 4.340 0.000 0.000 0.302 85 R C -1.036 175.188 176.300 -0.126 0.000 1.002 85 R CA -0.314 55.696 56.100 -0.150 0.000 0.929 85 R CB 1.497 31.691 30.300 -0.177 0.000 1.073 85 R HN 0.775 nan 8.270 nan 0.000 0.464 86 A N 4.274 127.003 122.820 -0.153 0.000 2.342 86 A HA 0.503 4.823 4.320 0.000 0.000 0.323 86 A C -1.651 175.835 177.584 -0.165 0.000 1.125 86 A CA -0.591 51.399 52.037 -0.080 0.000 0.785 86 A CB 0.765 19.744 19.000 -0.036 0.000 1.221 86 A HN 0.726 nan 8.150 nan 0.000 0.463 87 Y N 0.647 120.943 120.300 -0.006 0.000 2.420 87 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 87 Y C 0.730 176.640 175.900 0.016 0.000 1.094 87 Y CA -0.356 57.753 58.100 0.014 0.000 1.126 87 Y CB 1.652 40.122 38.460 0.017 0.000 1.217 87 Y HN 0.828 nan 8.280 nan 0.000 0.462 88 E N 0.486 120.790 120.200 0.174 0.000 2.235 88 E HA 0.402 4.752 4.350 0.000 0.000 0.265 88 E C -1.550 175.122 176.600 0.121 0.000 0.940 88 E CA -1.083 55.388 56.400 0.117 0.000 0.819 88 E CB 1.448 31.199 29.700 0.084 0.000 1.206 88 E HN 0.364 nan 8.360 nan 0.000 0.409 89 D N 2.166 122.617 120.400 0.085 0.000 2.313 89 D HA 0.198 4.838 4.640 0.000 0.000 0.239 89 D C -0.464 175.869 176.300 0.054 0.000 1.142 89 D CA 0.009 54.049 54.000 0.066 0.000 0.847 89 D CB 1.535 42.361 40.800 0.044 0.000 1.082 89 D HN 0.572 nan 8.370 nan 0.000 0.480 90 T N -0.977 113.613 114.554 0.059 0.000 2.930 90 T HA 0.468 4.818 4.350 0.000 0.000 0.290 90 T C -2.117 172.551 174.700 -0.053 0.000 1.052 90 T CA -2.085 60.039 62.100 0.040 0.000 1.017 90 T CB 2.096 71.044 68.868 0.132 0.000 1.137 90 T HN -0.166 nan 8.240 nan 0.000 0.511 91 P HA 0.011 nan 4.420 nan 0.000 0.224 91 P C -0.224 176.698 177.300 -0.631 0.000 1.142 91 P CA 1.031 63.844 63.100 -0.478 0.000 0.778 91 P CB -0.253 31.030 31.700 -0.695 0.000 0.764 92 Y N -1.837 118.481 120.300 0.031 0.000 2.720 92 Y HA 0.502 5.052 4.550 0.000 0.000 0.268 92 Y C 1.479 177.400 175.900 0.036 0.000 1.142 92 Y CA -0.098 58.020 58.100 0.031 0.000 1.193 92 Y CB 0.168 38.648 38.460 0.033 0.000 1.176 92 Y HN -0.074 nan 8.280 nan 0.000 0.542 93 G N 0.511 109.372 108.800 0.101 0.000 2.582 93 G HA2 -0.175 3.785 3.960 0.000 0.000 0.222 93 G HA3 -0.175 3.785 3.960 0.000 0.000 0.222 93 G C -0.903 174.061 174.900 0.107 0.000 1.311 93 G CA -1.127 44.026 45.100 0.088 0.000 0.915 93 G HN 0.161 nan 8.290 nan 0.000 0.528 94 Q N 0.072 119.930 119.800 0.097 0.000 2.293 94 Q HA 0.614 4.954 4.340 0.000 0.000 0.251 94 Q C 0.362 176.501 176.000 0.233 0.000 0.930 94 Q CA 0.079 55.966 55.803 0.141 0.000 0.893 94 Q CB 1.047 29.817 28.738 0.052 0.000 1.215 94 Q HN 0.496 nan 8.270 nan 0.000 0.425 95 R N 2.189 122.866 120.500 0.294 0.000 2.621 95 R HA 0.384 4.724 4.340 0.000 0.000 0.284 95 R C -2.710 173.702 176.300 0.186 0.000 0.998 95 R CA -2.257 53.996 56.100 0.256 0.000 0.895 95 R CB 1.754 32.148 30.300 0.156 0.000 1.195 95 R HN 0.378 nan 8.270 nan 0.000 0.450 96 P HA -0.017 nan 4.420 nan 0.000 0.262 96 P C 0.168 177.378 177.300 -0.150 0.000 1.199 96 P CA 0.264 63.146 63.100 -0.363 0.000 0.763 96 P CB 0.670 32.203 31.700 -0.279 0.000 0.790 97 L N 2.573 123.703 121.223 -0.155 0.000 2.116 97 L HA 0.097 4.437 4.340 0.000 0.000 0.200 97 L C 0.500 177.351 176.870 -0.032 0.000 1.084 97 L CA 1.633 56.444 54.840 -0.048 0.000 0.766 97 L CB 0.203 42.251 42.059 -0.019 0.000 0.930 97 L HN 0.407 nan 8.230 nan 0.000 0.453 98 T N -1.787 112.740 114.554 -0.045 0.000 2.665 98 T HA 0.408 4.758 4.350 0.000 0.000 0.303 98 T C -1.573 173.135 174.700 0.014 0.000 1.334 98 T CA -0.764 61.346 62.100 0.016 0.000 1.011 98 T CB 2.367 71.265 68.868 0.051 0.000 1.573 98 T HN 0.028 nan 8.240 nan 0.000 0.492 99 E N -0.121 120.146 120.200 0.112 0.000 2.383 99 E HA 0.643 4.993 4.350 0.000 0.000 0.275 99 E C -1.671 175.080 176.600 0.252 0.000 0.918 99 E CA -0.899 55.566 56.400 0.109 0.000 0.764 99 E CB 2.742 32.547 29.700 0.175 0.000 1.252 99 E HN 0.280 nan 8.360 nan 0.000 0.449 100 V N 2.103 122.092 119.914 0.125 0.000 2.407 100 V HA 0.380 4.500 4.120 0.000 0.000 0.291 100 V C -0.996 175.184 176.094 0.144 0.000 1.018 100 V CA -0.758 61.710 62.300 0.280 0.000 0.842 100 V CB 0.288 32.179 31.823 0.114 0.000 0.996 100 V HN 0.609 nan 8.190 nan 0.000 0.426 101 W N 2.540 123.976 121.300 0.226 0.000 2.615 101 W HA 0.752 5.412 4.660 0.000 0.000 0.423 101 W C 0.916 177.519 176.519 0.140 0.000 1.666 101 W CA -0.165 57.245 57.345 0.109 0.000 1.717 101 W CB 0.916 30.354 29.460 -0.035 0.000 1.696 101 W HN 0.610 nan 8.180 nan 0.000 0.701 102 T N -3.313 111.441 114.554 0.334 0.000 2.718 102 T HA 0.392 4.742 4.350 0.000 0.000 0.267 102 T C -0.154 174.432 174.700 -0.190 0.000 0.957 102 T CA -0.547 61.566 62.100 0.021 0.000 1.025 102 T CB 1.597 70.384 68.868 -0.135 0.000 1.355 102 T HN 0.361 nan 8.240 nan 0.000 0.572 103 D N -0.388 119.801 120.400 -0.352 0.000 2.597 103 D HA 0.108 4.749 4.640 0.000 0.000 0.261 103 D C 0.032 175.961 176.300 -0.618 0.000 1.023 103 D CA 0.191 53.983 54.000 -0.346 0.000 0.927 103 D CB 0.221 40.973 40.800 -0.080 0.000 1.168 103 D HN 0.644 nan 8.370 nan 0.000 0.491 104 E N 0.816 120.738 120.200 -0.464 0.000 2.159 104 E HA 0.212 4.562 4.350 0.000 0.000 0.272 104 E C -0.767 175.622 176.600 -0.352 0.000 1.138 104 E CA 0.138 56.372 56.400 -0.276 0.000 0.915 104 E CB 0.206 29.836 29.700 -0.117 0.000 1.028 104 E HN 0.059 nan 8.360 nan 0.000 0.423 105 F N 1.051 121.074 119.950 0.121 0.000 2.492 105 F HA 0.169 4.696 4.527 0.000 0.000 0.327 105 F C 0.859 176.750 175.800 0.151 0.000 1.079 105 F CA -1.139 56.955 58.000 0.156 0.000 0.967 105 F CB 1.096 40.167 39.000 0.119 0.000 1.169 105 F HN 0.429 nan 8.300 nan 0.000 0.472 106 H N 1.626 120.888 119.070 0.320 0.000 3.001 106 H HA -0.048 4.508 4.556 0.000 0.000 0.334 106 H C 1.321 176.738 175.328 0.148 0.000 1.034 106 H CA 0.818 56.997 56.048 0.219 0.000 1.420 106 H CB 1.409 31.338 29.762 0.278 0.000 1.405 106 H HN 0.866 nan 8.280 nan 0.000 0.593 107 S N 3.091 118.543 115.700 -0.414 0.000 2.428 107 S HA -0.208 4.262 4.470 0.000 0.000 0.240 107 S C 0.755 175.292 174.600 -0.104 0.000 1.036 107 S CA 1.789 59.846 58.200 -0.238 0.000 1.009 107 S CB -0.029 63.007 63.200 -0.275 0.000 0.803 107 S HN 0.801 nan 8.310 nan 0.000 0.486 108 E N -0.193 120.011 120.200 0.006 0.000 2.989 108 E HA 0.334 4.684 4.350 0.000 0.000 0.207 108 E C 0.475 177.189 176.600 0.189 0.000 0.989 108 E CA -0.215 56.279 56.400 0.158 0.000 1.186 108 E CB 0.697 30.508 29.700 0.184 0.000 1.141 108 E HN 0.335 nan 8.360 nan 0.000 0.454 109 L N 1.555 122.857 121.223 0.131 0.000 2.270 109 L HA -0.054 4.286 4.340 0.000 0.000 0.210 109 L C 1.746 178.581 176.870 -0.058 0.000 1.104 109 L CA 1.634 56.457 54.840 -0.030 0.000 0.804 109 L CB 0.096 42.105 42.059 -0.082 0.000 0.937 109 L HN 0.187 nan 8.230 nan 0.000 0.450 110 D N -0.996 119.375 120.400 -0.048 0.000 2.384 110 D HA -0.245 4.395 4.640 0.000 0.000 0.222 110 D C 1.736 178.012 176.300 -0.041 0.000 0.976 110 D CA 0.531 54.489 54.000 -0.069 0.000 0.915 110 D CB -0.326 40.431 40.800 -0.071 0.000 0.896 110 D HN 0.390 nan 8.370 nan 0.000 0.523 111 R N -0.214 120.277 120.500 -0.016 0.000 2.280 111 R HA 0.019 4.359 4.340 0.000 0.000 0.207 111 R C 1.206 177.500 176.300 -0.010 0.000 1.043 111 R CA 1.102 57.199 56.100 -0.006 0.000 1.006 111 R CB 0.221 30.530 30.300 0.014 0.000 0.885 111 R HN 0.224 nan 8.270 nan 0.000 0.467 112 T N -0.949 113.591 114.554 -0.022 0.000 3.176 112 T HA 0.250 4.600 4.350 0.000 0.000 0.259 112 T C 0.428 175.111 174.700 -0.029 0.000 0.978 112 T CA -0.075 62.016 62.100 -0.015 0.000 1.050 112 T CB 0.472 69.338 68.868 -0.004 0.000 1.136 112 T HN -0.090 nan 8.240 nan 0.000 0.465 113 L N 1.443 122.632 121.223 -0.056 0.000 2.365 113 L HA 0.555 4.895 4.340 0.000 0.000 0.267 113 L C -0.588 176.204 176.870 -0.130 0.000 1.033 113 L CA -0.964 53.826 54.840 -0.082 0.000 0.802 113 L CB 0.817 42.822 42.059 -0.089 0.000 1.267 113 L HN -0.023 nan 8.230 nan 0.000 0.457 114 D N 1.203 121.504 120.400 -0.165 0.000 2.557 114 D HA 0.224 4.864 4.640 0.000 0.000 0.236 114 D C -0.303 175.815 176.300 -0.303 0.000 1.154 114 D CA -0.176 53.712 54.000 -0.188 0.000 0.985 114 D CB 0.823 41.531 40.800 -0.155 0.000 1.010 114 D HN 0.045 nan 8.370 nan 0.000 0.516 115 V N 2.679 122.375 119.914 -0.363 0.000 2.872 115 V HA -0.072 4.048 4.120 0.000 0.000 0.302 115 V C -1.689 174.080 176.094 -0.541 0.000 1.166 115 V CA -0.620 61.318 62.300 -0.604 0.000 1.298 115 V CB -0.330 31.090 31.823 -0.671 0.000 0.894 115 V HN 0.310 nan 8.190 nan 0.000 0.509 116 P HA 0.233 nan 4.420 nan 0.000 0.271 116 P C 0.321 177.531 177.300 -0.151 0.000 1.216 116 P CA -0.106 62.760 63.100 -0.389 0.000 0.776 116 P CB 0.740 32.181 31.700 -0.431 0.000 0.881 117 E N 0.106 120.258 120.200 -0.080 0.000 2.441 117 E HA 0.082 4.432 4.350 0.000 0.000 0.212 117 E C -0.487 176.133 176.600 0.033 0.000 0.840 117 E CA 0.244 56.640 56.400 -0.006 0.000 1.143 117 E CB 0.555 30.236 29.700 -0.031 0.000 1.153 117 E HN 0.487 nan 8.360 nan 0.000 0.539 118 D N 0.371 120.785 120.400 0.024 0.000 2.386 118 D HA 0.199 4.839 4.640 0.000 0.000 0.247 118 D C -1.383 174.978 176.300 0.102 0.000 1.336 118 D CA -0.255 53.776 54.000 0.052 0.000 0.976 118 D CB 1.402 42.216 40.800 0.022 0.000 1.257 118 D HN 0.036 nan 8.370 nan 0.000 0.570 119 H N 0.403 119.480 119.070 0.011 0.000 2.768 119 H HA 0.321 4.877 4.556 0.000 0.000 0.371 119 H C -1.564 173.793 175.328 0.049 0.000 1.151 119 H CA -0.600 55.462 56.048 0.023 0.000 1.165 119 H CB 1.946 31.735 29.762 0.045 0.000 1.722 119 H HN 0.023 nan 8.280 nan 0.000 0.543 120 D N 4.725 124.809 120.400 -0.527 0.000 2.493 120 D HA 0.224 4.864 4.640 0.000 0.000 0.235 120 D C -1.923 174.029 176.300 -0.581 0.000 1.117 120 D CA -2.143 51.625 54.000 -0.387 0.000 0.930 120 D CB 1.395 42.086 40.800 -0.183 0.000 1.010 120 D HN 0.403 nan 8.370 nan 0.000 0.514 121 P HA -0.078 nan 4.420 nan 0.000 0.216 121 P C 0.398 177.652 177.300 -0.077 0.000 1.150 121 P CA 1.050 64.046 63.100 -0.174 0.000 0.837 121 P CB 0.538 32.236 31.700 -0.004 0.000 0.786 122 D N -0.537 119.819 120.400 -0.073 0.000 2.103 122 D HA -0.070 4.570 4.640 0.000 0.000 0.199 122 D C 2.112 178.393 176.300 -0.031 0.000 0.978 122 D CA 1.238 55.217 54.000 -0.035 0.000 0.829 122 D CB -0.935 39.849 40.800 -0.027 0.000 0.981 122 D HN -0.016 nan 8.370 nan 0.000 0.464 123 A N 1.231 124.022 122.820 -0.049 0.000 1.903 123 A HA -0.183 4.137 4.320 0.000 0.000 0.219 123 A C 2.271 179.851 177.584 -0.007 0.000 1.191 123 A CA 2.428 54.448 52.037 -0.028 0.000 0.638 123 A CB -1.150 17.827 19.000 -0.037 0.000 0.823 123 A HN 0.255 nan 8.150 nan 0.000 0.451 124 A N -0.682 122.132 122.820 -0.009 0.000 1.851 124 A HA -0.225 4.095 4.320 0.000 0.000 0.216 124 A C 2.041 179.645 177.584 0.035 0.000 1.195 124 A CA 1.926 53.988 52.037 0.042 0.000 0.622 124 A CB -0.790 18.274 19.000 0.107 0.000 0.831 124 A HN 0.656 nan 8.150 nan 0.000 0.444 125 E N -0.515 119.701 120.200 0.027 0.000 2.147 125 E HA -0.289 4.061 4.350 0.000 0.000 0.199 125 E C 2.040 178.654 176.600 0.023 0.000 1.005 125 E CA 1.629 58.043 56.400 0.023 0.000 0.810 125 E CB -0.132 29.577 29.700 0.016 0.000 0.736 125 E HN 0.765 nan 8.360 nan 0.000 0.460 126 E N 0.276 120.486 120.200 0.017 0.000 2.017 126 E HA -0.288 4.062 4.350 0.000 0.000 0.193 126 E C 2.218 178.834 176.600 0.026 0.000 0.997 126 E CA 1.442 57.853 56.400 0.018 0.000 0.804 126 E CB -0.138 29.568 29.700 0.010 0.000 0.757 126 E HN 0.292 nan 8.360 nan 0.000 0.448 127 Q N 0.434 120.249 119.800 0.026 0.000 2.152 127 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 127 Q C 2.197 178.220 176.000 0.038 0.000 0.985 127 Q CA 1.900 57.721 55.803 0.030 0.000 0.863 127 Q CB -0.168 28.588 28.738 0.030 0.000 0.904 127 Q HN 0.422 nan 8.270 nan 0.000 0.422 128 I N 0.065 120.658 120.570 0.038 0.000 2.315 128 I HA -0.272 3.898 4.170 0.000 0.000 0.248 128 I C 2.408 178.568 176.117 0.072 0.000 1.117 128 I CA 1.181 62.506 61.300 0.042 0.000 1.404 128 I CB -0.244 37.772 38.000 0.026 0.000 1.071 128 I HN 0.222 nan 8.210 nan 0.000 0.419 129 R N 0.488 121.031 120.500 0.072 0.000 2.090 129 R HA -0.098 4.242 4.340 0.000 0.000 0.228 129 R C 1.760 178.111 176.300 0.084 0.000 1.110 129 R CA 1.130 57.290 56.100 0.100 0.000 0.973 129 R CB -0.321 30.018 30.300 0.066 0.000 0.869 129 R HN 0.367 nan 8.270 nan 0.000 0.440 130 D N 1.185 121.617 120.400 0.054 0.000 2.117 130 D HA -0.106 4.535 4.640 0.000 0.000 0.197 130 D C 1.886 178.217 176.300 0.051 0.000 0.987 130 D CA 1.419 55.442 54.000 0.037 0.000 0.829 130 D CB -0.141 40.675 40.800 0.028 0.000 0.961 130 D HN 0.211 nan 8.370 nan 0.000 0.460 131 A N 0.883 123.744 122.820 0.069 0.000 1.902 131 A HA -0.247 4.073 4.320 0.000 0.000 0.217 131 A C 2.076 179.735 177.584 0.126 0.000 1.181 131 A CA 1.841 53.925 52.037 0.079 0.000 0.623 131 A CB -0.894 18.149 19.000 0.071 0.000 0.818 131 A HN 0.251 nan 8.150 nan 0.000 0.443 132 H N 0.225 119.304 119.070 0.015 0.000 2.387 132 H HA -0.073 4.483 4.556 0.000 0.000 0.299 132 H C 1.846 177.180 175.328 0.010 0.000 1.090 132 H CA 1.982 58.038 56.048 0.013 0.000 1.332 132 H CB -0.267 29.501 29.762 0.010 0.000 1.386 132 H HN 0.649 nan 8.280 nan 0.000 0.516 133 E N -0.394 119.793 120.200 -0.022 0.000 2.077 133 E HA -0.100 4.250 4.350 0.000 0.000 0.193 133 E C 2.224 178.801 176.600 -0.040 0.000 0.989 133 E CA 0.865 57.206 56.400 -0.098 0.000 0.800 133 E CB -0.110 29.558 29.700 -0.054 0.000 0.746 133 E HN 0.567 nan 8.360 nan 0.000 0.452 134 A N 0.301 123.127 122.820 0.010 0.000 2.119 134 A HA 0.115 4.435 4.320 0.000 0.000 0.217 134 A C 1.731 179.333 177.584 0.031 0.000 1.153 134 A CA 0.999 53.047 52.037 0.018 0.000 0.692 134 A CB -0.391 18.626 19.000 0.029 0.000 0.799 134 A HN 0.350 nan 8.150 nan 0.000 0.458 135 G N -0.712 108.123 108.800 0.059 0.000 2.182 135 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 135 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 135 G C -0.016 174.930 174.900 0.077 0.000 1.042 135 G CA 0.396 45.545 45.100 0.082 0.000 0.775 135 G HN 0.478 nan 8.290 nan 0.000 0.501 136 D N -0.768 119.681 120.400 0.082 0.000 2.469 136 D HA 0.127 4.767 4.640 0.000 0.000 0.215 136 D C 0.905 177.248 176.300 0.072 0.000 1.154 136 D CA -0.329 53.711 54.000 0.066 0.000 0.832 136 D CB 0.742 41.575 40.800 0.056 0.000 1.008 136 D HN 0.400 nan 8.370 nan 0.000 0.506 137 L N 2.081 123.354 121.223 0.083 0.000 2.385 137 L HA 0.408 4.748 4.340 0.000 0.000 0.281 137 L C 0.698 177.586 176.870 0.030 0.000 1.106 137 L CA -0.030 54.840 54.840 0.050 0.000 0.856 137 L CB 0.690 42.753 42.059 0.007 0.000 1.186 137 L HN -0.099 nan 8.230 nan 0.000 0.453 138 G N 3.698 112.535 108.800 0.062 0.000 2.563 138 G HA2 0.215 4.175 3.960 0.000 0.000 0.283 138 G HA3 0.215 4.175 3.960 0.000 0.000 0.283 138 G C -0.587 174.335 174.900 0.036 0.000 1.309 138 G CA -0.244 44.889 45.100 0.055 0.000 1.022 138 G HN 0.825 nan 8.290 nan 0.000 0.501 139 D N -1.207 119.192 120.400 -0.002 0.000 2.405 139 D HA 0.032 4.672 4.640 0.000 0.000 0.232 139 D C -0.206 176.111 176.300 0.029 0.000 1.240 139 D CA 0.428 54.407 54.000 -0.036 0.000 0.881 139 D CB 0.403 41.145 40.800 -0.096 0.000 1.222 139 D HN 0.158 nan 8.370 nan 0.000 0.482 140 L N -0.035 121.172 121.223 -0.027 0.000 2.365 140 L HA 0.599 4.939 4.340 0.000 0.000 0.273 140 L C 0.534 177.367 176.870 -0.063 0.000 1.000 140 L CA -0.876 53.963 54.840 -0.003 0.000 0.819 140 L CB 1.820 43.846 42.059 -0.055 0.000 1.284 140 L HN 0.313 nan 8.230 nan 0.000 0.418 141 R N 2.748 123.239 120.500 -0.014 0.000 2.888 141 R HA 0.814 5.154 4.340 0.000 0.000 0.264 141 R C -1.468 174.771 176.300 -0.100 0.000 1.045 141 R CA -1.015 55.026 56.100 -0.098 0.000 0.962 141 R CB 2.175 32.442 30.300 -0.054 0.000 1.210 141 R HN 0.414 nan 8.270 nan 0.000 0.479 142 L N 2.123 123.266 121.223 -0.133 0.000 2.333 142 L HA 0.464 4.804 4.340 0.000 0.000 0.280 142 L C -0.300 176.503 176.870 -0.112 0.000 1.004 142 L CA -1.081 53.669 54.840 -0.150 0.000 0.820 142 L CB 1.580 43.530 42.059 -0.181 0.000 1.247 142 L HN 0.348 nan 8.230 nan 0.000 0.416 143 I N 2.317 122.789 120.570 -0.164 0.000 2.556 143 I HA 0.180 4.350 4.170 0.000 0.000 0.284 143 I C 0.334 176.418 176.117 -0.054 0.000 1.114 143 I CA 0.590 61.821 61.300 -0.115 0.000 1.418 143 I CB 0.662 38.507 38.000 -0.257 0.000 1.394 143 I HN 0.623 nan 8.210 nan 0.000 0.552 144 T N 6.109 120.686 114.554 0.038 0.000 2.909 144 T HA 0.524 4.874 4.350 0.000 0.000 0.299 144 T C -0.418 174.353 174.700 0.119 0.000 1.073 144 T CA -0.595 61.546 62.100 0.069 0.000 0.999 144 T CB 2.273 71.184 68.868 0.072 0.000 1.098 144 T HN 0.707 nan 8.240 nan 0.000 0.477 145 H N -0.407 118.688 119.070 0.042 0.000 2.949 145 H HA 0.751 5.307 4.556 0.000 0.000 0.356 145 H C -0.747 174.562 175.328 -0.031 0.000 1.212 145 H CA -0.848 55.211 56.048 0.019 0.000 1.136 145 H CB 1.296 31.087 29.762 0.048 0.000 1.869 145 H HN 0.698 nan 8.280 nan 0.000 0.556 146 T N -1.432 113.159 114.554 0.062 0.000 2.910 146 T HA 0.491 4.841 4.350 0.000 0.000 0.279 146 T C -0.007 174.730 174.700 0.062 0.000 0.989 146 T CA -0.815 61.279 62.100 -0.009 0.000 0.968 146 T CB 1.198 70.126 68.868 0.101 0.000 1.135 146 T HN 0.347 nan 8.240 nan 0.000 0.562 147 V N 2.474 122.397 119.914 0.015 0.000 2.271 147 V HA 0.280 4.400 4.120 0.000 0.000 0.259 147 V C -1.886 174.213 176.094 0.008 0.000 1.030 147 V CA -1.495 60.765 62.300 -0.066 0.000 0.957 147 V CB 0.458 32.239 31.823 -0.070 0.000 1.186 147 V HN 0.715 nan 8.190 nan 0.000 0.471 148 P HA -0.163 nan 4.420 nan 0.000 0.218 148 P C 1.312 178.560 177.300 -0.086 0.000 1.146 148 P CA 1.218 64.235 63.100 -0.137 0.000 0.813 148 P CB 0.405 32.026 31.700 -0.131 0.000 0.778 149 D N -0.713 119.684 120.400 -0.004 0.000 2.144 149 D HA -0.127 4.513 4.640 0.000 0.000 0.199 149 D C 1.910 178.235 176.300 0.041 0.000 0.984 149 D CA 1.254 55.281 54.000 0.045 0.000 0.834 149 D CB -0.567 40.323 40.800 0.151 0.000 0.955 149 D HN -0.002 nan 8.370 nan 0.000 0.465 150 A N -0.382 122.468 122.820 0.050 0.000 2.067 150 A HA 0.025 4.345 4.320 0.000 0.000 0.219 150 A C 0.906 178.515 177.584 0.042 0.000 1.158 150 A CA 0.533 52.606 52.037 0.060 0.000 0.661 150 A CB 0.109 19.155 19.000 0.076 0.000 0.801 150 A HN 0.110 nan 8.150 nan 0.000 0.452 151 V N 0.856 120.771 119.914 0.001 0.000 2.277 151 V HA 0.174 4.294 4.120 0.000 0.000 0.269 151 V C -1.776 174.275 176.094 -0.072 0.000 1.036 151 V CA -1.040 61.250 62.300 -0.016 0.000 0.821 151 V CB 0.979 32.774 31.823 -0.047 0.000 1.052 151 V HN 0.192 nan 8.190 nan 0.000 0.462 152 P HA -0.126 nan 4.420 nan 0.000 0.216 152 P C 1.704 178.913 177.300 -0.151 0.000 1.150 152 P CA 1.338 64.393 63.100 -0.075 0.000 0.843 152 P CB 0.258 31.933 31.700 -0.042 0.000 0.787 153 S N -1.283 114.269 115.700 -0.247 0.000 2.447 153 S HA -0.019 4.451 4.470 0.000 0.000 0.233 153 S C 0.926 175.277 174.600 -0.415 0.000 1.006 153 S CA 0.528 58.436 58.200 -0.487 0.000 0.957 153 S CB -0.490 62.028 63.200 -1.137 0.000 0.773 153 S HN -0.049 nan 8.310 nan 0.000 0.507 154 V N 3.523 123.269 119.914 -0.280 0.000 2.385 154 V HA 0.171 4.291 4.120 0.000 0.000 0.269 154 V C -1.513 174.477 176.094 -0.173 0.000 1.043 154 V CA -1.579 60.585 62.300 -0.225 0.000 0.906 154 V CB 1.044 32.648 31.823 -0.366 0.000 0.995 154 V HN 0.134 nan 8.190 nan 0.000 0.467 155 P HA -0.158 nan 4.420 nan 0.000 0.215 155 P C 0.381 177.640 177.300 -0.067 0.000 1.157 155 P CA 1.088 64.141 63.100 -0.079 0.000 0.874 155 P CB 0.040 31.709 31.700 -0.053 0.000 0.790 156 K N 0.198 120.556 120.400 -0.071 0.000 2.414 156 K HA 0.063 4.383 4.320 0.000 0.000 0.272 156 K C 0.388 176.958 176.600 -0.049 0.000 0.993 156 K CA 0.356 56.615 56.287 -0.046 0.000 0.964 156 K CB 0.673 33.158 32.500 -0.026 0.000 0.925 156 K HN 0.017 nan 8.250 nan 0.000 0.487 157 K N 0.770 121.164 120.400 -0.009 0.000 2.436 157 K HA 0.023 4.343 4.320 0.000 0.000 0.198 157 K C 0.044 176.667 176.600 0.039 0.000 1.174 157 K CA -0.139 56.161 56.287 0.020 0.000 0.951 157 K CB 0.542 33.065 32.500 0.039 0.000 1.040 157 K HN 0.507 nan 8.250 nan 0.000 0.536 158 K N 3.409 123.827 120.400 0.030 0.000 2.395 158 K HA 0.056 4.376 4.320 0.000 0.000 0.283 158 K C -2.592 174.037 176.600 0.048 0.000 1.068 158 K CA -1.443 54.865 56.287 0.035 0.000 1.039 158 K CB 0.370 32.887 32.500 0.028 0.000 0.924 158 K HN -0.211 nan 8.250 nan 0.000 0.468 159 P HA 0.056 nan 4.420 nan 0.000 0.272 159 P C -1.234 176.133 177.300 0.112 0.000 1.223 159 P CA -0.191 62.965 63.100 0.093 0.000 0.784 159 P CB 0.598 32.344 31.700 0.077 0.000 0.923 160 D N 1.160 121.653 120.400 0.154 0.000 2.317 160 D HA 0.204 4.844 4.640 0.000 0.000 0.234 160 D C -0.377 175.996 176.300 0.122 0.000 1.112 160 D CA -0.077 53.994 54.000 0.119 0.000 0.840 160 D CB 1.037 41.898 40.800 0.103 0.000 1.078 160 D HN -0.008 nan 8.370 nan 0.000 0.486 161 V N 4.614 124.596 119.914 0.113 0.000 2.439 161 V HA 0.489 4.609 4.120 0.000 0.000 0.282 161 V C 0.475 176.627 176.094 0.097 0.000 1.039 161 V CA -0.398 61.981 62.300 0.131 0.000 0.913 161 V CB 1.195 33.095 31.823 0.128 0.000 0.983 161 V HN 0.494 nan 8.190 nan 0.000 0.460 162 M N 2.940 122.600 119.600 0.100 0.000 2.365 162 M HA 0.593 5.073 4.480 0.000 0.000 0.287 162 M C -1.097 175.281 176.300 0.130 0.000 1.154 162 M CA -0.579 54.785 55.300 0.106 0.000 0.941 162 M CB 2.006 34.659 32.600 0.088 0.000 1.704 162 M HN 0.669 nan 8.290 nan 0.000 0.479 163 E N 2.032 122.327 120.200 0.157 0.000 2.259 163 E HA 0.467 4.817 4.350 0.000 0.000 0.281 163 E C -1.115 175.614 176.600 0.215 0.000 1.037 163 E CA 0.110 56.601 56.400 0.151 0.000 0.854 163 E CB 1.044 30.847 29.700 0.172 0.000 1.051 163 E HN 0.735 nan 8.360 nan 0.000 0.409 164 T N 4.546 119.142 114.554 0.070 0.000 2.841 164 T HA 0.291 4.641 4.350 0.000 0.000 0.283 164 T C -0.247 174.181 174.700 -0.453 0.000 1.000 164 T CA -0.666 61.392 62.100 -0.070 0.000 0.977 164 T CB 1.254 70.168 68.868 0.076 0.000 0.979 164 T HN 0.460 nan 8.240 nan 0.000 0.446 165 R N 1.902 121.690 120.500 -1.188 0.000 2.539 165 R HA 0.524 4.864 4.340 0.000 0.000 0.275 165 R C -1.134 174.828 176.300 -0.564 0.000 1.077 165 R CA -0.313 55.178 56.100 -1.014 0.000 1.097 165 R CB 0.401 29.649 30.300 -1.752 0.000 1.018 165 R HN 0.405 nan 8.270 nan 0.000 0.483 166 V N 3.642 123.343 119.914 -0.356 0.000 2.378 166 V HA 0.552 4.672 4.120 0.000 0.000 0.288 166 V C 0.475 176.470 176.094 -0.165 0.000 1.016 166 V CA -0.409 61.769 62.300 -0.204 0.000 0.840 166 V CB 1.264 33.011 31.823 -0.127 0.000 0.994 166 V HN 0.999 nan 8.190 nan 0.000 0.431 167 G N 2.259 110.978 108.800 -0.134 0.000 2.816 167 G HA2 0.898 4.858 3.960 0.000 0.000 0.288 167 G HA3 0.898 4.858 3.960 0.000 0.000 0.288 167 G C -0.150 174.699 174.900 -0.084 0.000 1.334 167 G CA -0.428 44.612 45.100 -0.100 0.000 0.978 167 G HN 1.473 nan 8.290 nan 0.000 0.493 168 G N -2.223 106.534 108.800 -0.072 0.000 2.570 168 G HA2 0.546 4.506 3.960 0.000 0.000 0.686 168 G HA3 0.546 4.506 3.960 0.000 0.000 0.686 168 G C 0.782 175.638 174.900 -0.074 0.000 1.257 168 G CA 0.433 45.487 45.100 -0.078 0.000 0.846 168 G HN 2.668 nan 8.290 nan 0.000 0.627 169 G N -0.202 108.556 108.800 -0.071 0.000 2.574 169 G HA2 0.275 4.235 3.960 0.000 0.000 0.295 169 G HA3 0.275 4.235 3.960 0.000 0.000 0.295 169 G C 0.939 175.816 174.900 -0.038 0.000 1.300 169 G CA 1.630 46.695 45.100 -0.058 0.000 0.944 169 G HN 2.644 nan 8.290 nan 0.000 0.551 170 S N -0.983 114.702 115.700 -0.025 0.000 2.713 170 S HA 0.611 5.081 4.470 0.000 0.000 0.283 170 S C 1.756 176.347 174.600 -0.014 0.000 1.161 170 S CA 0.544 58.740 58.200 -0.005 0.000 0.999 170 S CB 1.573 64.784 63.200 0.019 0.000 1.039 170 S HN 2.041 nan 8.310 nan 0.000 0.548 171 V N -0.310 119.594 119.914 -0.016 0.000 2.332 171 V HA -0.134 3.986 4.120 0.000 0.000 0.248 171 V C 2.276 178.320 176.094 -0.084 0.000 1.055 171 V CA 2.115 64.351 62.300 -0.106 0.000 1.038 171 V CB -1.994 29.687 31.823 -0.237 0.000 0.651 171 V HN 0.829 nan 8.190 nan 0.000 0.450 172 S N 0.498 116.246 115.700 0.080 0.000 2.356 172 S HA -0.213 4.257 4.470 0.000 0.000 0.223 172 S C 1.811 176.442 174.600 0.052 0.000 1.032 172 S CA 1.828 60.108 58.200 0.135 0.000 1.005 172 S CB -0.595 62.714 63.200 0.181 0.000 0.867 172 S HN 0.696 nan 8.310 nan 0.000 0.449 173 D N 1.343 121.762 120.400 0.031 0.000 2.097 173 D HA -0.104 4.536 4.640 0.000 0.000 0.197 173 D C 2.189 178.500 176.300 0.019 0.000 0.984 173 D CA 1.039 55.048 54.000 0.015 0.000 0.826 173 D CB -0.254 40.542 40.800 -0.007 0.000 0.973 173 D HN 0.540 nan 8.370 nan 0.000 0.460 174 R N 0.904 121.403 120.500 -0.002 0.000 2.235 174 R HA 0.046 4.386 4.340 0.000 0.000 0.213 174 R C 2.413 178.725 176.300 0.021 0.000 1.059 174 R CA 0.412 56.526 56.100 0.022 0.000 0.997 174 R CB -0.627 29.660 30.300 -0.022 0.000 0.884 174 R HN 0.180 nan 8.270 nan 0.000 0.462 175 L N 1.195 122.411 121.223 -0.013 0.000 2.005 175 L HA -0.166 4.174 4.340 0.000 0.000 0.207 175 L C 1.462 178.329 176.870 -0.005 0.000 1.072 175 L CA 1.800 56.623 54.840 -0.027 0.000 0.744 175 L CB -0.327 41.712 42.059 -0.032 0.000 0.895 175 L HN 0.255 nan 8.230 nan 0.000 0.433 176 D N -1.090 119.323 120.400 0.020 0.000 2.097 176 D HA -0.275 4.365 4.640 0.000 0.000 0.195 176 D C 1.936 178.253 176.300 0.028 0.000 0.989 176 D CA 1.669 55.683 54.000 0.023 0.000 0.827 176 D CB -0.313 40.507 40.800 0.033 0.000 0.966 176 D HN 0.484 nan 8.370 nan 0.000 0.456 177 H N 1.133 120.175 119.070 -0.046 0.000 2.353 177 H HA -0.124 4.432 4.556 0.000 0.000 0.298 177 H C 1.813 177.099 175.328 -0.071 0.000 1.103 177 H CA 2.144 58.157 56.048 -0.058 0.000 1.293 177 H CB -0.208 29.515 29.762 -0.066 0.000 1.372 177 H HN 0.097 nan 8.280 nan 0.000 0.501 178 A N 0.604 123.352 122.820 -0.119 0.000 1.832 178 A HA -0.099 4.221 4.320 0.000 0.000 0.214 178 A C 2.661 180.143 177.584 -0.169 0.000 1.200 178 A CA 1.502 53.427 52.037 -0.187 0.000 0.610 178 A CB -1.090 17.843 19.000 -0.113 0.000 0.842 178 A HN 0.456 nan 8.150 nan 0.000 0.444 179 L N -0.346 120.817 121.223 -0.100 0.000 2.051 179 L HA -0.297 4.043 4.340 0.000 0.000 0.214 179 L C 2.308 179.127 176.870 -0.084 0.000 1.076 179 L CA 1.780 56.577 54.840 -0.073 0.000 0.758 179 L CB -0.854 41.183 42.059 -0.036 0.000 0.890 179 L HN 0.405 nan 8.230 nan 0.000 0.433 180 D N 0.229 120.571 120.400 -0.096 0.000 2.081 180 D HA -0.176 4.464 4.640 0.000 0.000 0.194 180 D C 2.259 178.485 176.300 -0.124 0.000 0.986 180 D CA 1.372 55.318 54.000 -0.091 0.000 0.837 180 D CB -0.303 40.451 40.800 -0.077 0.000 0.985 180 D HN 0.255 nan 8.370 nan 0.000 0.448 181 I N 0.885 121.328 120.570 -0.212 0.000 2.147 181 I HA -0.341 3.829 4.170 0.000 0.000 0.245 181 I C 2.460 178.493 176.117 -0.139 0.000 1.059 181 I CA 1.061 62.234 61.300 -0.211 0.000 1.320 181 I CB -0.509 37.287 38.000 -0.340 0.000 1.021 181 I HN -0.071 nan 8.210 nan 0.000 0.415 182 V N 0.573 120.402 119.914 -0.142 0.000 2.216 182 V HA -0.256 3.864 4.120 0.000 0.000 0.243 182 V C 2.464 178.519 176.094 -0.066 0.000 1.044 182 V CA 1.996 64.233 62.300 -0.104 0.000 0.995 182 V CB -0.824 30.932 31.823 -0.111 0.000 0.633 182 V HN 0.384 nan 8.190 nan 0.000 0.446 183 E N 0.674 120.842 120.200 -0.053 0.000 2.132 183 E HA -0.302 4.049 4.350 0.000 0.000 0.218 183 E C 1.823 178.402 176.600 -0.035 0.000 1.058 183 E CA 2.068 58.448 56.400 -0.033 0.000 0.882 183 E CB -0.973 28.711 29.700 -0.027 0.000 0.774 183 E HN 0.698 nan 8.360 nan 0.000 0.467 184 D N -0.747 119.632 120.400 -0.036 0.000 2.286 184 D HA -0.175 4.465 4.640 0.000 0.000 0.197 184 D C 1.693 177.978 176.300 -0.024 0.000 1.015 184 D CA 2.197 56.182 54.000 -0.025 0.000 0.871 184 D CB -0.282 40.505 40.800 -0.022 0.000 1.044 184 D HN 0.464 nan 8.370 nan 0.000 0.459 185 G N -2.891 105.899 108.800 -0.017 0.000 3.988 185 G HA2 0.319 4.279 3.960 0.000 0.000 0.195 185 G HA3 0.319 4.279 3.960 0.000 0.000 0.195 185 G C 1.000 175.912 174.900 0.020 0.000 1.060 185 G CA 0.690 45.786 45.100 -0.007 0.000 0.847 185 G HN 0.624 nan 8.290 nan 0.000 0.515 186 G N 0.430 109.236 108.800 0.010 0.000 2.212 186 G HA2 -0.310 3.650 3.960 0.000 0.000 0.266 186 G HA3 -0.310 3.650 3.960 0.000 0.000 0.266 186 G C 0.260 175.258 174.900 0.162 0.000 0.978 186 G CA 0.874 45.992 45.100 0.029 0.000 0.632 186 G HN 0.934 nan 8.290 nan 0.000 0.537 187 E N 1.702 121.984 120.200 0.136 0.000 2.415 187 E HA 0.366 4.716 4.350 0.000 0.000 0.263 187 E C 0.613 177.362 176.600 0.249 0.000 0.995 187 E CA 0.023 56.521 56.400 0.163 0.000 0.915 187 E CB 0.169 29.920 29.700 0.084 0.000 0.951 187 E HN 0.700 nan 8.360 nan 0.000 0.449 188 H N 0.842 119.959 119.070 0.077 0.000 2.990 188 H HA 0.766 5.322 4.556 0.000 0.000 0.336 188 H C -1.689 173.726 175.328 0.145 0.000 1.306 188 H CA -0.864 55.235 56.048 0.085 0.000 1.118 188 H CB 0.915 30.730 29.762 0.089 0.000 1.856 188 H HN 0.496 nan 8.280 nan 0.000 0.538 189 A N 0.773 123.570 122.820 -0.038 0.000 2.527 189 A HA 0.453 4.773 4.320 0.000 0.000 0.293 189 A C 1.038 178.144 177.584 -0.797 0.000 1.117 189 A CA -0.388 51.444 52.037 -0.341 0.000 0.723 189 A CB 1.832 20.730 19.000 -0.169 0.000 1.313 189 A HN 0.789 nan 8.150 nan 0.000 0.411 190 M N 0.942 119.840 119.600 -1.171 0.000 2.195 190 M HA -0.188 4.292 4.480 0.000 0.000 0.260 190 M C 1.266 177.336 176.300 -0.383 0.000 1.066 190 M CA 2.176 56.932 55.300 -0.907 0.000 1.089 190 M CB -0.375 31.872 32.600 -0.589 0.000 1.377 190 M HN 0.783 nan 8.290 nan 0.000 0.411 191 N N 0.616 119.136 118.700 -0.301 0.000 2.166 191 N HA -0.164 4.576 4.740 0.000 0.000 0.186 191 N C 1.095 176.511 175.510 -0.157 0.000 1.019 191 N CA 1.714 54.654 53.050 -0.182 0.000 0.856 191 N CB -0.585 37.815 38.487 -0.145 0.000 0.993 191 N HN 0.517 nan 8.380 nan 0.000 0.426 192 D N 0.265 120.563 120.400 -0.170 0.000 2.310 192 D HA 0.004 4.644 4.640 0.000 0.000 0.212 192 D C 1.817 178.023 176.300 -0.156 0.000 0.965 192 D CA 0.563 54.493 54.000 -0.117 0.000 0.879 192 D CB 0.338 41.108 40.800 -0.049 0.000 0.921 192 D HN 0.399 nan 8.370 nan 0.000 0.510 193 I N -1.538 118.886 120.570 -0.243 0.000 3.443 193 I HA 0.042 4.212 4.170 0.000 0.000 0.277 193 I C 0.294 176.036 176.117 -0.624 0.000 1.169 193 I CA 0.163 61.204 61.300 -0.431 0.000 1.419 193 I CB 0.439 38.141 38.000 -0.497 0.000 1.331 193 I HN -0.238 nan 8.210 nan 0.000 0.458 194 F N 0.714 120.564 119.950 -0.167 0.000 2.557 194 F HA 0.607 5.134 4.527 0.000 0.000 0.336 194 F C 0.176 175.885 175.800 -0.151 0.000 1.058 194 F CA -0.884 57.029 58.000 -0.146 0.000 0.988 194 F CB 1.124 40.016 39.000 -0.180 0.000 1.275 194 F HN -0.184 nan 8.300 nan 0.000 0.488 195 R N 0.819 121.370 120.500 0.085 0.000 2.604 195 R HA 0.779 5.119 4.340 0.000 0.000 0.281 195 R C -1.501 174.787 176.300 -0.019 0.000 1.020 195 R CA -0.797 55.300 56.100 -0.006 0.000 0.899 195 R CB 1.429 31.712 30.300 -0.028 0.000 1.205 195 R HN 0.848 nan 8.270 nan 0.000 0.450 196 A N 2.017 124.805 122.820 -0.053 0.000 2.587 196 A HA 0.376 4.696 4.320 0.000 0.000 0.235 196 A C 1.361 178.899 177.584 -0.077 0.000 1.044 196 A CA 1.311 53.307 52.037 -0.069 0.000 0.754 196 A CB -0.731 18.232 19.000 -0.063 0.000 0.968 196 A HN 1.776 nan 8.150 nan 0.000 0.509 197 G N 1.518 110.245 108.800 -0.120 0.000 2.313 197 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 197 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 197 G C 0.147 174.885 174.900 -0.270 0.000 1.023 197 G CA 0.291 45.290 45.100 -0.169 0.000 0.626 197 G HN 0.886 nan 8.290 nan 0.000 0.503 198 E N -0.230 119.874 120.200 -0.160 0.000 2.392 198 E HA 0.490 4.840 4.350 0.000 0.000 0.259 198 E C -0.715 175.760 176.600 -0.208 0.000 1.108 198 E CA -0.341 55.995 56.400 -0.106 0.000 0.916 198 E CB 0.598 30.347 29.700 0.081 0.000 0.989 198 E HN 0.395 nan 8.360 nan 0.000 0.432 199 Y N 0.104 120.461 120.300 0.097 0.000 2.330 199 Y HA 0.477 5.027 4.550 0.000 0.000 0.336 199 Y C 0.227 176.203 175.900 0.128 0.000 1.036 199 Y CA -0.670 57.482 58.100 0.086 0.000 1.125 199 Y CB 1.630 40.128 38.460 0.064 0.000 1.194 199 Y HN 0.469 nan 8.280 nan 0.000 0.469 200 A N 2.341 125.310 122.820 0.249 0.000 2.384 200 A HA 0.625 4.945 4.320 0.000 0.000 0.312 200 A C -1.372 176.322 177.584 0.182 0.000 1.113 200 A CA -0.922 51.247 52.037 0.220 0.000 0.779 200 A CB 1.000 20.038 19.000 0.064 0.000 1.307 200 A HN 0.633 nan 8.150 nan 0.000 0.436 201 D N 1.217 121.714 120.400 0.161 0.000 2.329 201 D HA 0.437 5.077 4.640 0.000 0.000 0.232 201 D C -0.731 175.658 176.300 0.148 0.000 1.088 201 D CA 0.131 54.206 54.000 0.125 0.000 0.835 201 D CB 1.657 42.504 40.800 0.078 0.000 1.078 201 D HN 0.134 nan 8.370 nan 0.000 0.495 202 V N 2.029 121.977 119.914 0.055 0.000 2.370 202 V HA 0.603 4.723 4.120 0.000 0.000 0.279 202 V C 0.398 176.453 176.094 -0.065 0.000 1.029 202 V CA -0.687 61.554 62.300 -0.098 0.000 0.870 202 V CB 1.217 32.910 31.823 -0.216 0.000 0.984 202 V HN 0.636 nan 8.190 nan 0.000 0.451 203 A N 3.900 126.647 122.820 -0.121 0.000 2.325 203 A HA 1.008 5.328 4.320 0.000 0.000 0.333 203 A C 0.237 177.647 177.584 -0.291 0.000 1.155 203 A CA 0.024 51.914 52.037 -0.245 0.000 0.814 203 A CB 1.633 20.272 19.000 -0.601 0.000 1.206 203 A HN 1.231 nan 8.150 nan 0.000 0.482 204 G N -0.889 107.766 108.800 -0.241 0.000 2.601 204 G HA2 0.515 4.475 3.960 0.000 0.000 0.291 204 G HA3 0.515 4.475 3.960 0.000 0.000 0.291 204 G C -1.773 173.007 174.900 -0.201 0.000 1.456 204 G CA -0.426 44.539 45.100 -0.225 0.000 0.804 204 G HN 0.945 nan 8.290 nan 0.000 0.499 205 V N 2.219 122.002 119.914 -0.218 0.000 2.334 205 V HA 0.415 4.535 4.120 0.000 0.000 0.267 205 V C 1.201 177.166 176.094 -0.216 0.000 1.040 205 V CA -0.065 62.069 62.300 -0.277 0.000 0.866 205 V CB 0.542 32.099 31.823 -0.442 0.000 1.019 205 V HN 1.128 nan 8.190 nan 0.000 0.468 206 T N 3.195 117.650 114.554 -0.165 0.000 2.788 206 T HA 0.060 4.410 4.350 0.000 0.000 0.333 206 T C 0.211 174.870 174.700 -0.068 0.000 1.090 206 T CA -0.366 61.669 62.100 -0.108 0.000 1.094 206 T CB 0.168 68.982 68.868 -0.090 0.000 0.999 206 T HN 0.584 nan 8.240 nan 0.000 0.549 207 K N 1.392 121.766 120.400 -0.042 0.000 2.447 207 K HA 0.321 4.641 4.320 0.000 0.000 0.281 207 K C 1.006 177.600 176.600 -0.010 0.000 1.031 207 K CA -0.056 56.228 56.287 -0.006 0.000 1.019 207 K CB 0.176 32.665 32.500 -0.019 0.000 0.918 207 K HN 0.795 nan 8.250 nan 0.000 0.476 208 G N 2.100 110.926 108.800 0.042 0.000 2.467 208 G HA2 0.081 4.041 3.960 0.000 0.000 0.257 208 G HA3 0.081 4.041 3.960 0.000 0.000 0.257 208 G C 0.017 174.888 174.900 -0.048 0.000 1.227 208 G CA -0.456 44.643 45.100 -0.001 0.000 0.835 208 G HN 0.655 nan 8.290 nan 0.000 0.556 209 K N 1.046 121.404 120.400 -0.069 0.000 2.553 209 K HA 0.309 4.629 4.320 0.000 0.000 0.205 209 K C 1.167 177.737 176.600 -0.051 0.000 1.168 209 K CA 0.091 56.345 56.287 -0.056 0.000 1.043 209 K CB 1.101 33.568 32.500 -0.054 0.000 0.967 209 K HN 1.000 nan 8.250 nan 0.000 0.585 210 G N 2.203 110.966 108.800 -0.063 0.000 2.552 210 G HA2 -0.354 3.606 3.960 0.000 0.000 0.265 210 G HA3 -0.354 3.606 3.960 0.000 0.000 0.265 210 G C 0.012 174.896 174.900 -0.027 0.000 1.234 210 G CA 0.142 45.212 45.100 -0.050 0.000 0.944 210 G HN 0.281 nan 8.290 nan 0.000 0.568 211 T N -1.052 113.495 114.554 -0.012 0.000 2.856 211 T HA 0.680 5.030 4.350 0.000 0.000 0.292 211 T C -0.241 174.464 174.700 0.008 0.000 0.980 211 T CA -0.076 62.028 62.100 0.008 0.000 1.091 211 T CB 1.904 70.781 68.868 0.015 0.000 0.936 211 T HN 0.775 nan 8.240 nan 0.000 0.503 212 Q N 1.194 121.006 119.800 0.020 0.000 2.456 212 Q HA 0.576 4.916 4.340 0.000 0.000 0.283 212 Q C 0.220 176.251 176.000 0.051 0.000 1.084 212 Q CA -0.808 55.007 55.803 0.021 0.000 0.801 212 Q CB 2.206 30.944 28.738 -0.001 0.000 1.434 212 Q HN 0.996 nan 8.270 nan 0.000 0.419 213 G N 0.689 109.523 108.800 0.057 0.000 2.616 213 G HA2 0.331 4.291 3.960 0.000 0.000 0.268 213 G HA3 0.331 4.291 3.960 0.000 0.000 0.268 213 G C -1.813 173.169 174.900 0.137 0.000 1.213 213 G CA -0.978 44.176 45.100 0.090 0.000 0.926 213 G HN 0.307 nan 8.290 nan 0.000 0.523 214 P HA -0.112 nan 4.420 nan 0.000 0.215 214 P C 2.147 179.582 177.300 0.226 0.000 1.153 214 P CA 0.647 63.924 63.100 0.296 0.000 0.853 214 P CB 0.057 31.874 31.700 0.195 0.000 0.788 215 V N 0.550 120.547 119.914 0.137 0.000 2.252 215 V HA -0.304 3.816 4.120 0.000 0.000 0.249 215 V C 2.527 178.669 176.094 0.080 0.000 1.056 215 V CA 2.236 64.597 62.300 0.101 0.000 1.022 215 V CB -1.017 30.850 31.823 0.073 0.000 0.641 215 V HN 0.182 nan 8.190 nan 0.000 0.445 216 K N -0.159 120.275 120.400 0.057 0.000 2.044 216 K HA -0.121 4.199 4.320 0.000 0.000 0.204 216 K C 2.452 179.038 176.600 -0.024 0.000 1.049 216 K CA 1.100 57.396 56.287 0.015 0.000 0.945 216 K CB -0.151 32.351 32.500 0.003 0.000 0.724 216 K HN 0.228 nan 8.250 nan 0.000 0.440 217 R N -0.966 119.512 120.500 -0.036 0.000 2.120 217 R HA -0.129 4.211 4.340 0.000 0.000 0.234 217 R C 0.700 176.735 176.300 -0.442 0.000 1.123 217 R CA 1.745 57.709 56.100 -0.227 0.000 0.975 217 R CB 0.049 30.227 30.300 -0.204 0.000 0.866 217 R HN 0.340 nan 8.270 nan 0.000 0.446 218 W N -1.693 119.615 121.300 0.013 0.000 2.534 218 W HA 0.357 5.017 4.660 0.000 0.000 0.339 218 W C 0.697 177.220 176.519 0.006 0.000 0.961 218 W CA 0.203 57.553 57.345 0.009 0.000 1.545 218 W CB 0.856 30.325 29.460 0.014 0.000 1.104 218 W HN 0.184 nan 8.180 nan 0.000 0.538 219 G N 1.950 110.854 108.800 0.174 0.000 2.246 219 G HA2 -0.210 3.750 3.960 0.000 0.000 0.273 219 G HA3 -0.210 3.750 3.960 0.000 0.000 0.273 219 G C 0.085 175.057 174.900 0.120 0.000 1.055 219 G CA 0.138 45.306 45.100 0.114 0.000 0.851 219 G HN 0.420 nan 8.290 nan 0.000 0.500 220 V N -3.114 116.883 119.914 0.139 0.000 3.083 220 V HA 0.688 4.808 4.120 0.000 0.000 0.306 220 V C 0.842 176.979 176.094 0.072 0.000 1.077 220 V CA -0.717 61.640 62.300 0.096 0.000 1.073 220 V CB 1.007 32.883 31.823 0.088 0.000 1.081 220 V HN 0.482 nan 8.190 nan 0.000 0.474 221 Q N 0.832 120.663 119.800 0.053 0.000 2.526 221 Q HA 0.387 4.727 4.340 0.000 0.000 0.207 221 Q C -0.520 175.513 176.000 0.055 0.000 1.078 221 Q CA -0.443 55.389 55.803 0.048 0.000 1.041 221 Q CB 0.596 29.357 28.738 0.038 0.000 1.228 221 Q HN 0.707 nan 8.270 nan 0.000 0.603 222 K N 0.762 121.196 120.400 0.056 0.000 2.166 222 K HA 0.381 4.701 4.320 0.000 0.000 0.245 222 K C -0.351 176.293 176.600 0.073 0.000 0.967 222 K CA -0.966 55.361 56.287 0.066 0.000 0.863 222 K CB 1.030 33.567 32.500 0.062 0.000 1.107 222 K HN 0.314 nan 8.250 nan 0.000 0.436 223 R N 1.751 122.308 120.500 0.095 0.000 2.640 223 R HA 0.065 4.405 4.340 0.000 0.000 0.270 223 R C 0.084 176.458 176.300 0.124 0.000 1.024 223 R CA 0.270 56.440 56.100 0.117 0.000 1.085 223 R CB 0.151 30.552 30.300 0.169 0.000 0.963 223 R HN 0.362 nan 8.270 nan 0.000 0.426 224 K N 0.748 121.241 120.400 0.155 0.000 2.221 224 K HA 0.381 4.701 4.320 0.000 0.000 0.243 224 K C 0.877 177.539 176.600 0.104 0.000 0.968 224 K CA -0.040 56.320 56.287 0.123 0.000 0.846 224 K CB 1.625 34.189 32.500 0.107 0.000 1.141 224 K HN 0.738 nan 8.250 nan 0.000 0.434 225 G N 2.206 111.028 108.800 0.036 0.000 2.672 225 G HA2 -0.447 3.513 3.960 0.000 0.000 0.324 225 G HA3 -0.447 3.513 3.960 0.000 0.000 0.324 225 G C 1.080 175.935 174.900 -0.074 0.000 1.286 225 G CA 1.201 46.285 45.100 -0.028 0.000 1.004 225 G HN 0.694 nan 8.290 nan 0.000 0.548 226 K N -0.323 119.957 120.400 -0.200 0.000 2.152 226 K HA -0.177 4.143 4.320 0.000 0.000 0.206 226 K C 2.333 178.832 176.600 -0.168 0.000 1.048 226 K CA 2.028 58.188 56.287 -0.212 0.000 0.933 226 K CB -0.279 32.046 32.500 -0.292 0.000 0.721 226 K HN 0.672 nan 8.250 nan 0.000 0.447 227 H N -0.379 118.710 119.070 0.032 0.000 2.421 227 H HA -0.053 4.503 4.556 0.000 0.000 0.298 227 H C 1.883 177.266 175.328 0.093 0.000 1.087 227 H CA 1.298 57.371 56.048 0.042 0.000 1.330 227 H CB -0.235 29.533 29.762 0.010 0.000 1.388 227 H HN 0.368 nan 8.280 nan 0.000 0.526 228 A N 0.959 123.874 122.820 0.159 0.000 2.172 228 A HA -0.084 4.236 4.320 0.000 0.000 0.216 228 A C 2.237 179.890 177.584 0.116 0.000 1.154 228 A CA 0.768 52.886 52.037 0.135 0.000 0.701 228 A CB -0.195 18.858 19.000 0.089 0.000 0.789 228 A HN 0.258 nan 8.150 nan 0.000 0.465 229 R N -1.054 119.507 120.500 0.101 0.000 2.397 229 R HA 0.102 4.442 4.340 0.000 0.000 0.241 229 R C 1.066 177.436 176.300 0.117 0.000 0.914 229 R CA -0.002 56.147 56.100 0.082 0.000 1.071 229 R CB 0.264 30.590 30.300 0.044 0.000 1.116 229 R HN 0.409 nan 8.270 nan 0.000 0.524 230 Q N -0.862 119.062 119.800 0.207 0.000 2.398 230 Q HA 0.151 4.491 4.340 0.000 0.000 0.204 230 Q C 1.135 177.355 176.000 0.368 0.000 0.932 230 Q CA 1.079 57.063 55.803 0.301 0.000 0.916 230 Q CB 1.192 30.145 28.738 0.357 0.000 1.024 230 Q HN 0.478 nan 8.270 nan 0.000 0.504 231 G N -1.425 107.527 108.800 0.253 0.000 2.559 231 G HA2 -0.090 3.870 3.960 0.000 0.000 0.202 231 G HA3 -0.090 3.870 3.960 0.000 0.000 0.202 231 G C -0.694 173.939 174.900 -0.446 0.000 0.992 231 G CA -0.730 44.224 45.100 -0.243 0.000 0.764 231 G HN 0.089 nan 8.290 nan 0.000 0.525 232 W N 0.322 121.639 121.300 0.027 0.000 2.715 232 W HA 0.607 5.267 4.660 0.000 0.000 0.331 232 W C 0.417 176.955 176.519 0.033 0.000 1.031 232 W CA -0.773 56.587 57.345 0.025 0.000 1.237 232 W CB 1.320 30.794 29.460 0.023 0.000 1.378 232 W HN 0.024 nan 8.180 nan 0.000 0.454 233 R N 0.816 121.428 120.500 0.186 0.000 2.302 233 R HA 0.150 4.490 4.340 0.000 0.000 0.187 233 R C 0.863 177.233 176.300 0.116 0.000 0.904 233 R CA 0.293 56.471 56.100 0.131 0.000 1.105 233 R CB 0.654 30.997 30.300 0.072 0.000 1.239 233 R HN 0.282 nan 8.270 nan 0.000 0.620 234 R N 1.235 121.798 120.500 0.104 0.000 2.776 234 R HA 0.347 4.687 4.340 0.000 0.000 0.391 234 R C -0.632 175.729 176.300 0.103 0.000 1.116 234 R CA -0.215 55.940 56.100 0.091 0.000 1.056 234 R CB 0.955 31.295 30.300 0.067 0.000 1.369 234 R HN -0.151 nan 8.270 nan 0.000 0.590 235 R N 1.369 121.953 120.500 0.140 0.000 2.599 235 R HA 0.432 4.772 4.340 0.000 0.000 0.295 235 R C 0.463 176.831 176.300 0.112 0.000 0.963 235 R CA -0.863 55.324 56.100 0.145 0.000 0.883 235 R CB 2.000 32.440 30.300 0.233 0.000 1.171 235 R HN 0.175 nan 8.270 nan 0.000 0.450 236 I N -0.829 119.781 120.570 0.068 0.000 3.060 236 I HA 0.163 4.333 4.170 0.000 0.000 0.285 236 I C 1.297 177.407 176.117 -0.012 0.000 1.190 236 I CA 0.059 61.371 61.300 0.021 0.000 1.363 236 I CB 0.547 38.545 38.000 -0.003 0.000 1.396 236 I HN 0.700 nan 8.210 nan 0.000 0.607 237 G N 3.195 111.964 108.800 -0.051 0.000 2.480 237 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 237 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 237 G C 0.496 175.340 174.900 -0.092 0.000 1.200 237 G CA 1.080 46.120 45.100 -0.099 0.000 0.782 237 G HN 1.006 nan 8.290 nan 0.000 0.554 238 N N -1.561 117.099 118.700 -0.067 0.000 2.708 238 N HA 0.233 4.973 4.740 0.000 0.000 0.257 238 N C -0.074 175.407 175.510 -0.048 0.000 1.373 238 N CA -0.735 52.280 53.050 -0.059 0.000 0.843 238 N CB 1.173 39.622 38.487 -0.064 0.000 1.503 238 N HN 0.001 nan 8.380 nan 0.000 0.504 239 L N -0.037 121.161 121.223 -0.042 0.000 2.612 239 L HA 0.347 4.687 4.340 0.000 0.000 0.230 239 L C 1.024 177.869 176.870 -0.042 0.000 1.140 239 L CA 0.505 55.320 54.840 -0.042 0.000 0.896 239 L CB -0.739 41.300 42.059 -0.033 0.000 1.065 239 L HN 0.945 nan 8.230 nan 0.000 0.447 240 G N -0.387 108.391 108.800 -0.036 0.000 2.351 240 G HA2 0.031 3.991 3.960 0.000 0.000 0.353 240 G HA3 0.031 3.991 3.960 0.000 0.000 0.353 240 G C -3.013 171.887 174.900 0.000 0.000 1.358 240 G CA -0.993 44.094 45.100 -0.022 0.000 0.995 240 G HN -0.166 nan 8.290 nan 0.000 0.611 241 P HA 0.114 nan 4.420 nan 0.000 0.274 241 P C 0.512 177.896 177.300 0.141 0.000 1.260 241 P CA -0.380 62.766 63.100 0.076 0.000 0.793 241 P CB 0.782 32.523 31.700 0.068 0.000 1.048 242 W N 0.765 122.051 121.300 -0.024 0.000 2.358 242 W HA -0.035 4.625 4.660 0.000 0.000 0.303 242 W C -0.159 176.350 176.519 -0.017 0.000 1.208 242 W CA 1.290 58.624 57.345 -0.020 0.000 1.274 242 W CB -0.465 28.984 29.460 -0.018 0.000 1.138 242 W HN 0.287 nan 8.180 nan 0.000 0.515 243 N N 0.606 119.478 118.700 0.286 0.000 2.258 243 N HA 0.213 4.953 4.740 0.000 0.000 0.299 243 N C -2.579 172.978 175.510 0.077 0.000 1.047 243 N CA -1.182 51.958 53.050 0.150 0.000 0.814 243 N CB 2.074 40.597 38.487 0.061 0.000 1.413 243 N HN -0.210 nan 8.380 nan 0.000 0.478 244 P HA 0.079 nan 4.420 nan 0.000 0.268 244 P C -0.251 177.095 177.300 0.076 0.000 1.204 244 P CA -0.181 62.953 63.100 0.057 0.000 0.768 244 P CB 0.410 32.128 31.700 0.030 0.000 0.842 245 S N 3.842 119.599 115.700 0.094 0.000 4.085 245 S HA 0.201 4.671 4.470 0.000 0.000 0.189 245 S C 0.597 175.220 174.600 0.037 0.000 1.392 245 S CA -0.651 57.600 58.200 0.086 0.000 0.972 245 S CB -0.971 62.299 63.200 0.117 0.000 1.482 245 S HN 0.631 nan 8.310 nan 0.000 0.446 246 R N -1.621 118.893 120.500 0.024 0.000 2.664 246 R HA 0.509 4.849 4.340 0.000 0.000 0.266 246 R C -1.960 174.339 176.300 -0.002 0.000 1.046 246 R CA -1.062 55.042 56.100 0.008 0.000 0.885 246 R CB 0.672 30.977 30.300 0.010 0.000 1.254 246 R HN 0.045 nan 8.270 nan 0.000 0.465 247 V N 2.792 122.700 119.914 -0.010 0.000 2.432 247 V HA 0.287 4.407 4.120 0.000 0.000 0.271 247 V C 0.749 176.830 176.094 -0.022 0.000 1.046 247 V CA -0.407 61.881 62.300 -0.020 0.000 0.945 247 V CB 0.875 32.685 31.823 -0.023 0.000 0.992 247 V HN 0.561 nan 8.190 nan 0.000 0.471 248 R N 2.698 123.179 120.500 -0.031 0.000 2.594 248 R HA 0.106 4.446 4.340 0.000 0.000 0.272 248 R C 1.572 177.841 176.300 -0.051 0.000 1.074 248 R CA 0.442 56.521 56.100 -0.035 0.000 1.105 248 R CB 0.772 31.048 30.300 -0.039 0.000 1.008 248 R HN 0.912 nan 8.270 nan 0.000 0.472 249 S N -0.038 115.638 115.700 -0.041 0.000 2.507 249 S HA -0.124 4.346 4.470 0.000 0.000 0.235 249 S C 1.601 176.147 174.600 -0.091 0.000 0.988 249 S CA 1.358 59.532 58.200 -0.044 0.000 0.944 249 S CB -0.223 62.969 63.200 -0.014 0.000 0.762 249 S HN 0.810 nan 8.310 nan 0.000 0.526 250 T N -0.231 114.259 114.554 -0.107 0.000 3.113 250 T HA 0.192 4.542 4.350 0.000 0.000 0.256 250 T C 0.672 175.211 174.700 -0.269 0.000 1.131 250 T CA 0.289 62.291 62.100 -0.163 0.000 1.074 250 T CB -0.679 68.126 68.868 -0.105 0.000 0.944 250 T HN 0.453 nan 8.240 nan 0.000 0.516 251 V N 3.135 122.908 119.914 -0.235 0.000 2.583 251 V HA 0.438 4.558 4.120 0.000 0.000 0.287 251 V C -2.471 173.357 176.094 -0.443 0.000 1.051 251 V CA -2.529 59.608 62.300 -0.272 0.000 1.010 251 V CB 0.804 32.531 31.823 -0.159 0.000 0.988 251 V HN 0.154 nan 8.190 nan 0.000 0.478 252 P HA 0.210 nan 4.420 nan 0.000 0.264 252 P C -0.858 176.225 177.300 -0.360 0.000 1.229 252 P CA 0.321 62.874 63.100 -0.912 0.000 0.780 252 P CB 0.444 31.763 31.700 -0.635 0.000 0.808 253 Q N 0.702 120.395 119.800 -0.178 0.000 2.528 253 Q HA 0.266 4.606 4.340 0.000 0.000 0.289 253 Q C -0.064 176.101 176.000 0.276 0.000 1.091 253 Q CA -1.027 54.821 55.803 0.075 0.000 0.797 253 Q CB 1.836 30.597 28.738 0.038 0.000 1.466 253 Q HN 0.469 nan 8.270 nan 0.000 0.436 254 Q N 0.237 120.148 119.800 0.185 0.000 2.524 254 Q HA 0.359 4.699 4.340 0.000 0.000 0.246 254 Q C -0.370 175.728 176.000 0.163 0.000 1.063 254 Q CA 1.097 57.000 55.803 0.166 0.000 0.945 254 Q CB 0.468 29.267 28.738 0.102 0.000 1.292 254 Q HN 0.803 nan 8.270 nan 0.000 0.518 255 G N 1.410 110.284 108.800 0.124 0.000 2.352 255 G HA2 -0.054 3.906 3.960 0.000 0.000 0.283 255 G HA3 -0.054 3.906 3.960 0.000 0.000 0.283 255 G C -1.561 173.388 174.900 0.081 0.000 1.308 255 G CA -0.824 44.341 45.100 0.108 0.000 0.892 255 G HN 0.533 nan 8.290 nan 0.000 0.504 256 Q N 1.053 120.907 119.800 0.090 0.000 2.271 256 Q HA 0.445 4.785 4.340 0.000 0.000 0.273 256 Q C 0.289 176.352 176.000 0.105 0.000 1.051 256 Q CA 0.776 56.627 55.803 0.080 0.000 0.901 256 Q CB 0.609 29.416 28.738 0.116 0.000 1.174 256 Q HN 0.955 nan 8.270 nan 0.000 0.385 257 T N 0.129 114.692 114.554 0.015 0.000 2.848 257 T HA 0.751 5.101 4.350 0.000 0.000 0.285 257 T C 0.078 174.683 174.700 -0.157 0.000 0.995 257 T CA 0.157 62.261 62.100 0.008 0.000 0.970 257 T CB 1.630 70.472 68.868 -0.044 0.000 0.976 257 T HN 0.802 nan 8.240 nan 0.000 0.441 258 G N 2.069 110.640 108.800 -0.381 0.000 2.661 258 G HA2 0.214 4.174 3.960 0.000 0.000 0.685 258 G HA3 0.214 4.174 3.960 0.000 0.000 0.685 258 G C -0.369 174.120 174.900 -0.685 0.000 1.298 258 G CA -0.066 44.778 45.100 -0.426 0.000 0.855 258 G HN 2.101 nan 8.290 nan 0.000 0.560 259 Y N 0.066 120.092 120.300 -0.456 0.000 3.125 259 Y HA -0.217 4.333 4.550 0.000 0.000 0.200 259 Y C 0.484 176.203 175.900 -0.301 0.000 1.373 259 Y CA 1.845 59.760 58.100 -0.308 0.000 1.180 259 Y CB -1.726 36.600 38.460 -0.222 0.000 1.381 259 Y HN 0.908 nan 8.280 nan 0.000 0.501 260 H N -0.432 118.542 119.070 -0.159 0.000 2.731 260 H HA 0.464 5.020 4.556 0.000 0.000 0.368 260 H C -0.230 174.984 175.328 -0.191 0.000 1.168 260 H CA -0.786 55.172 56.048 -0.149 0.000 1.181 260 H CB 1.257 30.972 29.762 -0.079 0.000 1.743 260 H HN 0.383 nan 8.280 nan 0.000 0.547 261 Q N 2.126 121.911 119.800 -0.025 0.000 2.293 261 Q HA 0.307 4.647 4.340 0.000 0.000 0.251 261 Q C -0.786 175.195 176.000 -0.032 0.000 0.930 261 Q CA -0.673 55.074 55.803 -0.093 0.000 0.893 261 Q CB 0.639 29.305 28.738 -0.119 0.000 1.215 261 Q HN 0.486 nan 8.270 nan 0.000 0.425 262 R N 2.363 122.824 120.500 -0.065 0.000 2.604 262 R HA 0.365 4.705 4.340 0.000 0.000 0.281 262 R C -1.423 174.848 176.300 -0.047 0.000 1.020 262 R CA -0.632 55.462 56.100 -0.011 0.000 0.899 262 R CB 2.307 32.596 30.300 -0.020 0.000 1.205 262 R HN 0.646 nan 8.270 nan 0.000 0.450 263 T N 1.926 116.484 114.554 0.006 0.000 2.963 263 T HA 0.202 4.552 4.350 0.000 0.000 0.343 263 T C -0.181 174.551 174.700 0.053 0.000 1.146 263 T CA -0.447 61.667 62.100 0.023 0.000 1.016 263 T CB 0.769 69.674 68.868 0.062 0.000 1.046 263 T HN 0.341 nan 8.240 nan 0.000 0.496 264 E N 2.981 123.199 120.200 0.029 0.000 2.223 264 E HA 0.301 4.651 4.350 0.000 0.000 0.282 264 E C -0.516 176.113 176.600 0.047 0.000 1.046 264 E CA -0.598 55.821 56.400 0.031 0.000 0.857 264 E CB 0.355 30.056 29.700 0.001 0.000 1.055 264 E HN 0.280 nan 8.360 nan 0.000 0.409 265 L N 4.451 125.702 121.223 0.046 0.000 2.395 265 L HA 0.206 4.546 4.340 0.000 0.000 0.269 265 L C -0.035 176.860 176.870 0.042 0.000 1.133 265 L CA -0.032 54.834 54.840 0.043 0.000 0.812 265 L CB 0.500 42.574 42.059 0.024 0.000 1.125 265 L HN 0.632 nan 8.230 nan 0.000 0.452 266 N N 1.418 120.151 118.700 0.055 0.000 2.641 266 N HA -0.179 4.561 4.740 0.000 0.000 0.267 266 N C -0.863 174.758 175.510 0.184 0.000 1.087 266 N CA 0.578 53.668 53.050 0.067 0.000 0.731 266 N CB -0.785 37.635 38.487 -0.113 0.000 0.886 266 N HN 0.411 nan 8.380 nan 0.000 0.547 267 K N 1.266 121.802 120.400 0.227 0.000 2.240 267 K HA 0.256 4.576 4.320 0.000 0.000 0.271 267 K C 0.725 177.469 176.600 0.239 0.000 1.018 267 K CA -0.461 55.948 56.287 0.203 0.000 0.874 267 K CB 1.762 34.333 32.500 0.119 0.000 1.098 267 K HN 0.264 nan 8.250 nan 0.000 0.458 268 R N 3.487 124.110 120.500 0.204 0.000 2.347 268 R HA 0.163 4.503 4.340 0.000 0.000 0.304 268 R C -0.162 176.094 176.300 -0.074 0.000 1.072 268 R CA -0.300 55.754 56.100 -0.078 0.000 0.980 268 R CB 0.328 30.562 30.300 -0.110 0.000 0.986 268 R HN 0.496 nan 8.270 nan 0.000 0.448 269 L N 7.223 128.364 121.223 -0.136 0.000 2.401 269 L HA 0.065 4.405 4.340 0.000 0.000 0.283 269 L C 1.346 178.160 176.870 -0.093 0.000 1.151 269 L CA -0.502 54.277 54.840 -0.102 0.000 0.942 269 L CB 0.459 42.436 42.059 -0.137 0.000 1.283 269 L HN 0.720 nan 8.230 nan 0.000 0.442 270 I N 0.947 121.487 120.570 -0.049 0.000 2.335 270 I HA -0.138 4.032 4.170 0.000 0.000 0.251 270 I C 0.688 176.793 176.117 -0.021 0.000 1.129 270 I CA 1.346 62.628 61.300 -0.030 0.000 1.402 270 I CB -0.771 37.231 38.000 0.004 0.000 1.069 270 I HN 0.678 nan 8.210 nan 0.000 0.424 271 D N -1.140 119.248 120.400 -0.019 0.000 2.738 271 D HA 0.293 4.933 4.640 0.000 0.000 0.229 271 D C -1.158 175.101 176.300 -0.067 0.000 1.200 271 D CA -0.418 53.569 54.000 -0.023 0.000 0.746 271 D CB 1.049 41.870 40.800 0.036 0.000 1.597 271 D HN -0.060 nan 8.370 nan 0.000 0.471 272 I N 3.109 123.592 120.570 -0.146 0.000 2.464 272 I HA 0.634 4.804 4.170 0.000 0.000 0.277 272 I C 0.834 176.728 176.117 -0.373 0.000 1.040 272 I CA -0.426 60.718 61.300 -0.259 0.000 1.153 272 I CB 1.328 39.201 38.000 -0.212 0.000 1.274 272 I HN 0.402 nan 8.210 nan 0.000 0.469 273 G N 4.417 112.761 108.800 -0.760 0.000 3.122 273 G HA2 0.716 4.676 3.960 0.000 0.000 0.180 273 G HA3 0.716 4.676 3.960 0.000 0.000 0.180 273 G C -1.208 173.197 174.900 -0.826 0.000 1.279 273 G CA -0.243 44.413 45.100 -0.740 0.000 0.987 273 G HN 0.509 nan 8.290 nan 0.000 0.589 274 E N -2.163 117.774 120.200 -0.437 0.000 2.400 274 E HA 0.488 4.838 4.350 0.000 0.000 0.285 274 E C -0.199 176.508 176.600 0.179 0.000 1.005 274 E CA 0.118 56.470 56.400 -0.079 0.000 0.816 274 E CB 1.245 30.907 29.700 -0.063 0.000 1.220 274 E HN 1.744 nan 8.360 nan 0.000 0.426 275 G N 3.062 112.019 108.800 0.261 0.000 2.301 275 G HA2 -0.081 3.879 3.960 0.000 0.000 0.194 275 G HA3 -0.081 3.879 3.960 0.000 0.000 0.194 275 G C -0.642 174.378 174.900 0.199 0.000 1.266 275 G CA 0.148 45.368 45.100 0.201 0.000 1.210 275 G HN 0.726 nan 8.290 nan 0.000 0.524 276 D N -0.277 120.198 120.400 0.124 0.000 2.535 276 D HA 0.270 4.910 4.640 0.000 0.000 0.229 276 D C 1.148 177.448 176.300 0.001 0.000 1.238 276 D CA 0.446 54.480 54.000 0.057 0.000 0.824 276 D CB 0.471 41.302 40.800 0.051 0.000 1.045 276 D HN 0.392 nan 8.370 nan 0.000 0.500 277 E N 1.374 121.587 120.200 0.021 0.000 2.130 277 E HA -0.096 4.254 4.350 0.000 0.000 0.196 277 E C -0.708 175.818 176.600 -0.124 0.000 0.998 277 E CA 1.562 57.954 56.400 -0.014 0.000 0.806 277 E CB -0.758 28.988 29.700 0.077 0.000 0.738 277 E HN 0.423 nan 8.360 nan 0.000 0.459 278 P HA 0.059 nan 4.420 nan 0.000 0.257 278 P C -0.331 176.926 177.300 -0.072 0.000 1.241 278 P CA 0.424 63.379 63.100 -0.243 0.000 0.816 278 P CB 0.404 31.807 31.700 -0.495 0.000 1.150 279 T N 1.308 115.843 114.554 -0.032 0.000 2.940 279 T HA 0.144 4.494 4.350 0.000 0.000 0.309 279 T C 0.569 175.094 174.700 -0.290 0.000 1.056 279 T CA 0.164 62.240 62.100 -0.039 0.000 1.137 279 T CB 0.857 69.752 68.868 0.045 0.000 0.976 279 T HN -0.227 nan 8.240 nan 0.000 0.547 280 V N 3.352 122.861 119.914 -0.675 0.000 2.834 280 V HA 0.120 4.240 4.120 0.000 0.000 0.301 280 V C 0.613 176.524 176.094 -0.305 0.000 1.066 280 V CA -0.704 61.281 62.300 -0.525 0.000 1.052 280 V CB 1.154 32.523 31.823 -0.756 0.000 1.021 280 V HN 0.820 nan 8.190 nan 0.000 0.480 281 D N 2.600 122.887 120.400 -0.188 0.000 2.425 281 D HA 0.351 4.991 4.640 0.000 0.000 0.247 281 D C 1.092 177.331 176.300 -0.102 0.000 1.147 281 D CA 1.506 55.440 54.000 -0.111 0.000 0.879 281 D CB 1.208 41.967 40.800 -0.069 0.000 1.179 281 D HN 0.951 nan 8.370 nan 0.000 0.456 282 G N 1.569 110.327 108.800 -0.069 0.000 2.176 282 G HA2 -0.048 3.912 3.960 0.000 0.000 0.253 282 G HA3 -0.048 3.912 3.960 0.000 0.000 0.253 282 G C 0.670 175.545 174.900 -0.043 0.000 0.979 282 G CA 0.251 45.323 45.100 -0.046 0.000 0.641 282 G HN 1.295 nan 8.290 nan 0.000 0.530 283 G N -1.449 107.304 108.800 -0.078 0.000 2.705 283 G HA2 0.178 4.138 3.960 0.000 0.000 0.686 283 G HA3 0.178 4.138 3.960 0.000 0.000 0.686 283 G C -0.241 174.633 174.900 -0.042 0.000 1.285 283 G CA -0.174 44.906 45.100 -0.033 0.000 0.800 283 G HN 1.239 nan 8.290 nan 0.000 0.611 284 F N 0.578 120.584 119.950 0.094 0.000 2.533 284 F HA 0.314 4.841 4.527 0.000 0.000 0.378 284 F C 1.663 177.531 175.800 0.114 0.000 1.070 284 F CA 0.021 58.085 58.000 0.106 0.000 1.172 284 F CB 0.863 39.961 39.000 0.164 0.000 1.085 284 F HN 0.398 nan 8.300 nan 0.000 0.552 285 V N 5.948 125.988 119.914 0.210 0.000 2.681 285 V HA -0.197 3.923 4.120 0.000 0.000 0.306 285 V C 1.038 177.239 176.094 0.179 0.000 1.077 285 V CA 0.287 62.675 62.300 0.147 0.000 1.224 285 V CB -0.276 31.606 31.823 0.097 0.000 0.879 285 V HN 0.970 nan 8.190 nan 0.000 0.494 286 N N 2.136 120.916 118.700 0.134 0.000 2.753 286 N HA -0.264 4.476 4.740 0.000 0.000 0.251 286 N C 0.082 175.705 175.510 0.189 0.000 1.097 286 N CA 1.924 55.048 53.050 0.124 0.000 0.786 286 N CB -0.748 37.800 38.487 0.101 0.000 1.137 286 N HN 0.939 nan 8.380 nan 0.000 0.566 287 Y N -1.051 119.298 120.300 0.082 0.000 3.208 287 Y HA 0.480 5.030 4.550 0.000 0.000 0.205 287 Y C 1.390 177.338 175.900 0.080 0.000 0.923 287 Y CA 1.767 59.910 58.100 0.071 0.000 1.596 287 Y CB 0.385 38.888 38.460 0.072 0.000 1.478 287 Y HN 0.131 nan 8.280 nan 0.000 0.409 288 G N 0.526 109.418 108.800 0.152 0.000 2.291 288 G HA2 0.107 4.067 3.960 0.000 0.000 0.249 288 G HA3 0.107 4.067 3.960 0.000 0.000 0.249 288 G C -1.643 173.407 174.900 0.249 0.000 1.340 288 G CA -0.734 44.386 45.100 0.032 0.000 1.017 288 G HN 0.133 nan 8.290 nan 0.000 0.470 289 E N -0.538 119.749 120.200 0.144 0.000 2.166 289 E HA 0.549 4.899 4.350 0.000 0.000 0.275 289 E C -0.798 175.941 176.600 0.232 0.000 0.941 289 E CA -0.766 55.754 56.400 0.199 0.000 0.784 289 E CB 2.836 32.591 29.700 0.091 0.000 1.115 289 E HN 0.312 nan 8.360 nan 0.000 0.399 290 V N 2.705 122.798 119.914 0.299 0.000 2.383 290 V HA 0.188 4.308 4.120 0.000 0.000 0.275 290 V C -0.402 175.783 176.094 0.152 0.000 1.036 290 V CA -0.188 62.253 62.300 0.236 0.000 0.889 290 V CB 1.280 33.235 31.823 0.220 0.000 0.985 290 V HN 0.706 nan 8.190 nan 0.000 0.459 291 D N 3.406 123.892 120.400 0.143 0.000 2.978 291 D HA 0.528 5.168 4.640 0.000 0.000 0.268 291 D C -0.009 176.371 176.300 0.134 0.000 1.252 291 D CA 0.501 54.576 54.000 0.124 0.000 0.771 291 D CB 0.513 41.366 40.800 0.089 0.000 1.361 291 D HN 0.732 nan 8.370 nan 0.000 0.558 292 G N 0.527 109.438 108.800 0.184 0.000 2.500 292 G HA2 0.445 4.405 3.960 0.000 0.000 0.299 292 G HA3 0.445 4.405 3.960 0.000 0.000 0.299 292 G C -2.979 172.040 174.900 0.199 0.000 1.242 292 G CA -0.831 44.365 45.100 0.160 0.000 0.859 292 G HN 0.004 nan 8.290 nan 0.000 0.481 293 P HA 0.397 nan 4.420 nan 0.000 0.267 293 P C -1.293 176.080 177.300 0.122 0.000 1.209 293 P CA 0.382 63.511 63.100 0.049 0.000 0.763 293 P CB 0.185 31.911 31.700 0.042 0.000 0.816 294 Y N -0.203 120.111 120.300 0.022 0.000 2.655 294 Y HA 0.828 5.378 4.550 0.000 0.000 0.336 294 Y C -1.100 174.782 175.900 -0.029 0.000 1.154 294 Y CA -1.156 56.952 58.100 0.014 0.000 1.055 294 Y CB 0.724 39.197 38.460 0.021 0.000 1.295 294 Y HN 0.117 nan 8.280 nan 0.000 0.465 295 T N 2.904 117.584 114.554 0.211 0.000 2.886 295 T HA 0.538 4.888 4.350 0.000 0.000 0.292 295 T C -1.128 173.684 174.700 0.186 0.000 1.012 295 T CA -0.629 61.511 62.100 0.067 0.000 0.982 295 T CB 1.198 69.991 68.868 -0.127 0.000 1.018 295 T HN 0.646 nan 8.240 nan 0.000 0.451 296 L N 3.130 124.440 121.223 0.146 0.000 2.265 296 L HA 0.582 4.922 4.340 0.000 0.000 0.289 296 L C -0.525 176.381 176.870 0.060 0.000 1.033 296 L CA -0.944 53.964 54.840 0.113 0.000 0.814 296 L CB 1.298 43.427 42.059 0.117 0.000 1.203 296 L HN 0.332 nan 8.230 nan 0.000 0.423 297 V N 3.932 123.888 119.914 0.068 0.000 2.394 297 V HA 0.201 4.321 4.120 0.000 0.000 0.282 297 V C 0.407 176.531 176.094 0.050 0.000 1.031 297 V CA -0.838 61.504 62.300 0.069 0.000 0.881 297 V CB 1.665 33.554 31.823 0.110 0.000 0.982 297 V HN 0.641 nan 8.190 nan 0.000 0.451 298 K N 3.899 124.327 120.400 0.047 0.000 2.484 298 K HA 0.397 4.717 4.320 0.000 0.000 0.280 298 K C 0.860 177.490 176.600 0.050 0.000 1.013 298 K CA 1.165 57.482 56.287 0.050 0.000 1.029 298 K CB 0.041 32.578 32.500 0.061 0.000 0.902 298 K HN 1.125 nan 8.250 nan 0.000 0.481 299 G N 2.420 111.245 108.800 0.042 0.000 2.598 299 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 299 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 299 G C -0.529 174.381 174.900 0.017 0.000 1.302 299 G CA -0.122 44.997 45.100 0.031 0.000 0.903 299 G HN 0.934 nan 8.290 nan 0.000 0.575 300 S N -1.444 114.260 115.700 0.006 0.000 2.632 300 S HA 0.756 5.226 4.470 0.000 0.000 0.271 300 S C -0.256 174.329 174.600 -0.025 0.000 1.260 300 S CA -0.116 58.077 58.200 -0.012 0.000 1.010 300 S CB 2.203 65.393 63.200 -0.017 0.000 0.965 300 S HN 1.637 nan 8.310 nan 0.000 0.534 301 V N 2.617 122.503 119.914 -0.046 0.000 2.760 301 V HA 0.492 4.612 4.120 0.000 0.000 0.309 301 V C -2.266 173.778 176.094 -0.085 0.000 1.077 301 V CA -1.900 60.355 62.300 -0.075 0.000 0.910 301 V CB 1.916 33.681 31.823 -0.097 0.000 1.008 301 V HN 0.915 nan 8.190 nan 0.000 0.424 302 P HA 0.320 nan 4.420 nan 0.000 0.268 302 P C 0.203 177.443 177.300 -0.100 0.000 1.208 302 P CA 1.028 64.070 63.100 -0.095 0.000 0.777 302 P CB 0.643 32.280 31.700 -0.105 0.000 0.875 303 G N 1.619 110.370 108.800 -0.083 0.000 2.699 303 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 303 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 303 G C -3.201 171.672 174.900 -0.045 0.000 1.301 303 G CA -0.679 44.381 45.100 -0.067 0.000 0.816 303 G HN 0.635 nan 8.290 nan 0.000 0.595 304 P HA 0.389 nan 4.420 nan 0.000 0.283 304 P C -0.638 176.664 177.300 0.003 0.000 1.271 304 P CA -0.637 62.463 63.100 -0.000 0.000 0.841 304 P CB 0.994 32.708 31.700 0.024 0.000 1.122 305 D N 1.329 121.733 120.400 0.007 0.000 2.472 305 D HA -0.032 4.608 4.640 0.000 0.000 0.237 305 D C 0.881 177.253 176.300 0.120 0.000 1.141 305 D CA 0.730 54.730 54.000 0.001 0.000 0.875 305 D CB 0.286 41.111 40.800 0.041 0.000 1.192 305 D HN 0.469 nan 8.370 nan 0.000 0.450 306 K N -0.746 119.761 120.400 0.178 0.000 3.615 306 K HA -0.204 4.116 4.320 0.000 0.000 0.264 306 K C 0.717 177.480 176.600 0.272 0.000 1.090 306 K CA 0.757 57.219 56.287 0.291 0.000 1.058 306 K CB -0.716 31.914 32.500 0.216 0.000 1.304 306 K HN 0.408 nan 8.250 nan 0.000 0.513 307 R N 1.734 122.331 120.500 0.163 0.000 2.641 307 R HA 0.248 4.588 4.340 0.000 0.000 0.269 307 R C -0.277 176.079 176.300 0.093 0.000 1.074 307 R CA -0.352 55.824 56.100 0.127 0.000 1.133 307 R CB 0.411 30.729 30.300 0.031 0.000 1.029 307 R HN 0.139 nan 8.270 nan 0.000 0.488 308 L N 5.416 126.645 121.223 0.010 0.000 2.360 308 L HA 0.250 4.590 4.340 0.000 0.000 0.276 308 L C -0.856 175.855 176.870 -0.265 0.000 1.121 308 L CA -0.034 54.638 54.840 -0.280 0.000 0.845 308 L CB 1.199 43.114 42.059 -0.240 0.000 1.143 308 L HN 0.401 nan 8.230 nan 0.000 0.452 309 V N 3.332 123.048 119.914 -0.329 0.000 2.680 309 V HA 0.712 4.832 4.120 0.000 0.000 0.309 309 V C -0.197 175.669 176.094 -0.381 0.000 1.052 309 V CA -0.924 61.171 62.300 -0.342 0.000 0.908 309 V CB 1.710 33.312 31.823 -0.369 0.000 1.001 309 V HN 0.811 nan 8.190 nan 0.000 0.431 310 R N 2.573 122.854 120.500 -0.364 0.000 2.604 310 R HA 0.682 5.022 4.340 0.000 0.000 0.287 310 R C -1.561 174.663 176.300 -0.127 0.000 0.970 310 R CA -0.386 55.622 56.100 -0.153 0.000 0.946 310 R CB 2.111 32.351 30.300 -0.100 0.000 1.127 310 R HN 0.748 nan 8.270 nan 0.000 0.473 311 F N 0.963 121.109 119.950 0.325 0.000 2.507 311 F HA 0.567 5.094 4.527 0.000 0.000 0.327 311 F C 0.635 176.665 175.800 0.383 0.000 1.068 311 F CA -0.720 57.430 58.000 0.250 0.000 0.965 311 F CB 1.494 40.453 39.000 -0.068 0.000 1.192 311 F HN 0.157 nan 8.300 nan 0.000 0.476 312 R N 2.192 122.948 120.500 0.427 0.000 2.561 312 R HA 0.402 4.742 4.340 0.000 0.000 0.266 312 R C -3.436 173.065 176.300 0.335 0.000 1.091 312 R CA -1.970 54.252 56.100 0.203 0.000 0.927 312 R CB 2.492 32.398 30.300 -0.657 0.000 1.240 312 R HN 0.240 nan 8.270 nan 0.000 0.449 313 P HA 0.051 nan 4.420 nan 0.000 0.265 313 P C -0.619 176.775 177.300 0.157 0.000 1.222 313 P CA 0.221 63.492 63.100 0.285 0.000 0.767 313 P CB 0.803 32.564 31.700 0.102 0.000 0.801 314 A N 3.949 126.877 122.820 0.179 0.000 2.608 314 A HA -0.048 4.272 4.320 0.000 0.000 0.246 314 A C 1.527 179.146 177.584 0.058 0.000 0.998 314 A CA 0.590 52.693 52.037 0.110 0.000 0.796 314 A CB -0.437 18.648 19.000 0.141 0.000 0.895 314 A HN 0.568 nan 8.150 nan 0.000 0.508 315 V N 1.061 120.986 119.914 0.017 0.000 3.052 315 V HA 0.156 4.276 4.120 0.000 0.000 0.254 315 V C 0.906 177.001 176.094 0.002 0.000 1.100 315 V CA 1.302 63.604 62.300 0.003 0.000 1.112 315 V CB -0.768 31.039 31.823 -0.026 0.000 0.738 315 V HN 0.925 nan 8.190 nan 0.000 0.469 316 R N 0.340 120.839 120.500 -0.002 0.000 2.718 316 R HA 0.578 4.918 4.340 0.000 0.000 0.266 316 R C -3.250 173.031 176.300 -0.031 0.000 1.776 316 R CA -1.461 54.631 56.100 -0.014 0.000 1.567 316 R CB 0.280 30.569 30.300 -0.019 0.000 1.336 316 R HN 0.262 nan 8.270 nan 0.000 0.619 317 P HA 0.263 nan 4.420 nan 0.000 0.277 317 P C -0.295 176.939 177.300 -0.109 0.000 1.240 317 P CA -0.627 62.419 63.100 -0.090 0.000 0.798 317 P CB 0.906 32.591 31.700 -0.025 0.000 0.979 318 N N -0.078 118.511 118.700 -0.185 0.000 2.454 318 N HA 0.062 4.802 4.740 0.000 0.000 0.177 318 N C -0.201 175.240 175.510 -0.115 0.000 1.049 318 N CA 0.755 53.728 53.050 -0.129 0.000 0.887 318 N CB 0.247 38.658 38.487 -0.127 0.000 1.095 318 N HN 0.451 nan 8.380 nan 0.000 0.446 319 D N 0.427 120.717 120.400 -0.184 0.000 2.340 319 D HA 0.196 4.836 4.640 0.000 0.000 0.243 319 D C -0.116 176.206 176.300 0.037 0.000 0.988 319 D CA -0.355 53.602 54.000 -0.071 0.000 0.959 319 D CB 1.450 42.217 40.800 -0.055 0.000 1.226 319 D HN -0.170 nan 8.370 nan 0.000 0.509 320 Q N 0.535 120.391 119.800 0.093 0.000 2.299 320 Q HA 0.357 4.697 4.340 0.000 0.000 0.246 320 Q C -2.498 173.619 176.000 0.194 0.000 0.935 320 Q CA -1.341 54.533 55.803 0.117 0.000 0.887 320 Q CB 0.786 29.566 28.738 0.071 0.000 1.223 320 Q HN 0.015 nan 8.270 nan 0.000 0.439 321 P HA 0.146 nan 4.420 nan 0.000 0.268 321 P C -1.199 176.135 177.300 0.057 0.000 1.205 321 P CA 0.171 63.338 63.100 0.112 0.000 0.771 321 P CB 0.561 32.301 31.700 0.067 0.000 0.858 322 R N 2.446 122.951 120.500 0.010 0.000 2.494 322 R HA 0.309 4.649 4.340 0.000 0.000 0.284 322 R C -0.233 176.048 176.300 -0.032 0.000 1.525 322 R CA -0.445 55.656 56.100 0.003 0.000 1.460 322 R CB 0.109 30.421 30.300 0.020 0.000 1.134 322 R HN 0.455 nan 8.270 nan 0.000 0.592 323 L N 1.878 123.086 121.223 -0.025 0.000 2.536 323 L HA -0.080 4.260 4.340 0.000 0.000 0.294 323 L C 0.059 176.910 176.870 -0.032 0.000 1.257 323 L CA 0.427 55.247 54.840 -0.034 0.000 0.850 323 L CB 0.084 42.129 42.059 -0.023 0.000 1.105 323 L HN 0.654 nan 8.230 nan 0.000 0.517 324 D N 0.765 121.142 120.400 -0.037 0.000 3.306 324 D HA -0.147 4.493 4.640 0.000 0.000 0.194 324 D C -2.322 173.965 176.300 -0.022 0.000 1.231 324 D CA -0.011 53.971 54.000 -0.031 0.000 0.840 324 D CB -0.913 39.871 40.800 -0.026 0.000 0.851 324 D HN 0.311 nan 8.370 nan 0.000 0.406 325 P HA 0.037 nan 4.420 nan 0.000 0.269 325 P C -0.130 177.169 177.300 -0.001 0.000 1.215 325 P CA -0.245 62.848 63.100 -0.012 0.000 0.780 325 P CB 0.649 32.339 31.700 -0.017 0.000 0.898 326 E N 1.390 121.595 120.200 0.008 0.000 2.152 326 E HA 0.201 4.551 4.350 0.000 0.000 0.285 326 E C -1.015 175.600 176.600 0.024 0.000 1.043 326 E CA -0.467 55.943 56.400 0.016 0.000 0.839 326 E CB 0.430 30.141 29.700 0.018 0.000 1.069 326 E HN 0.097 nan 8.360 nan 0.000 0.399 327 V N 7.146 127.077 119.914 0.027 0.000 2.304 327 V HA 0.180 4.300 4.120 0.000 0.000 0.269 327 V C 1.231 177.357 176.094 0.054 0.000 1.036 327 V CA -0.242 62.079 62.300 0.036 0.000 0.840 327 V CB 0.781 32.621 31.823 0.028 0.000 1.036 327 V HN 0.731 nan 8.190 nan 0.000 0.466 328 R N 2.738 123.282 120.500 0.072 0.000 2.236 328 R HA 0.086 4.426 4.340 0.000 0.000 0.208 328 R C -0.192 176.218 176.300 0.183 0.000 1.036 328 R CA 0.774 56.932 56.100 0.097 0.000 1.001 328 R CB 0.302 30.651 30.300 0.081 0.000 0.896 328 R HN 0.628 nan 8.270 nan 0.000 0.464 329 Y N -1.281 119.015 120.300 -0.006 0.000 2.573 329 Y HA 0.254 4.804 4.550 0.000 0.000 0.328 329 Y C -1.869 174.003 175.900 -0.048 0.000 1.170 329 Y CA -1.360 56.725 58.100 -0.025 0.000 1.078 329 Y CB 1.423 39.865 38.460 -0.030 0.000 1.341 329 Y HN -0.368 nan 8.280 nan 0.000 0.459 330 V N 4.518 123.937 119.914 -0.825 0.000 2.482 330 V HA 0.387 4.507 4.120 0.000 0.000 0.295 330 V C -0.200 175.210 176.094 -1.140 0.000 1.026 330 V CA -0.834 61.023 62.300 -0.738 0.000 0.856 330 V CB 1.639 33.265 31.823 -0.329 0.000 1.001 330 V HN 0.811 nan 8.190 nan 0.000 0.424 331 S N 3.754 118.828 115.700 -1.042 0.000 2.549 331 S HA 0.229 4.699 4.470 0.000 0.000 0.283 331 S C 0.857 175.229 174.600 -0.382 0.000 1.320 331 S CA -0.193 57.559 58.200 -0.746 0.000 1.058 331 S CB 0.179 62.917 63.200 -0.769 0.000 0.882 331 S HN 0.772 nan 8.310 nan 0.000 0.498 332 N N 2.528 121.097 118.700 -0.218 0.000 2.170 332 N HA 0.059 4.799 4.740 0.000 0.000 0.222 332 N C -0.241 175.198 175.510 -0.119 0.000 1.218 332 N CA -0.135 52.816 53.050 -0.165 0.000 0.889 332 N CB 0.495 38.916 38.487 -0.111 0.000 1.083 332 N HN 0.761 nan 8.380 nan 0.000 0.520 333 E N 1.843 122.000 120.200 -0.070 0.000 2.465 333 E HA -0.013 4.337 4.350 0.000 0.000 0.260 333 E C 0.088 176.649 176.600 -0.065 0.000 0.980 333 E CA 0.031 56.414 56.400 -0.028 0.000 0.927 333 E CB 0.655 30.377 29.700 0.036 0.000 0.934 333 E HN 0.032 nan 8.360 nan 0.000 0.459 334 S N 3.824 119.487 115.700 -0.062 0.000 2.571 334 S HA -0.098 4.372 4.470 0.000 0.000 0.298 334 S C 0.626 175.191 174.600 -0.058 0.000 1.280 334 S CA -0.075 58.079 58.200 -0.077 0.000 1.052 334 S CB 0.316 63.489 63.200 -0.046 0.000 0.799 334 S HN 0.610 nan 8.310 nan 0.000 0.501 335 N N 2.748 121.404 118.700 -0.074 0.000 2.383 335 N HA 0.118 4.858 4.740 0.000 0.000 0.192 335 N C -0.523 174.984 175.510 -0.006 0.000 1.141 335 N CA 0.272 53.303 53.050 -0.031 0.000 0.851 335 N CB 0.238 38.709 38.487 -0.026 0.000 0.976 335 N HN 0.662 nan 8.380 nan 0.000 0.465 336 Q N -0.106 119.687 119.800 -0.012 0.000 2.348 336 Q HA 0.654 4.994 4.340 0.000 0.000 0.265 336 Q C 0.129 176.128 176.000 -0.001 0.000 0.998 336 Q CA -0.717 55.085 55.803 -0.002 0.000 0.831 336 Q CB 1.985 30.721 28.738 -0.003 0.000 1.251 336 Q HN 0.165 nan 8.270 nan 0.000 0.456 337 G N 0.000 108.802 108.800 0.003 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 45.102 45.100 0.004 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925