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 1ji3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASLRANDAPI VLLHGFTGWG REEMFGFKYW GGVRGDIEQW LNDNGYRTYT DATA SEQUENCE LAVGPLSSNW DRVCEAYVQL VGGTVDYGAA HAAKHGHARF GRTYPGLLPE DATA SEQUENCE LKRGGRIHII AHSQGGQTAR MLVSLLENGS QEEREYAKAH NVSLSPLFEG DATA SEQUENCE GHHFVLSVTT IATPHDGTTL VNMVDFTDRF FDLQKAVLEA AAVASNVPYT DATA SEQUENCE SQVYDFKLDQ WGLRRQPGES FDHYFERLKR SPVWTSTDTA RYDLSVSGAE DATA SEQUENCE KLNQWVQASP NTYYLSFSTE RTYRGALTGN HYPELGMNAF SAVVCAPFLG DATA SEQUENCE SYRNPTLGID SHWLENDGIV NTISMNGPKR GSNDRIVPYD GTLKKGVWND DATA SEQUENCE MGTYNVDHLE IIGVDPNPSF DIRAFYLRLA EQLASLQP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 S N -0.706 115.004 115.700 0.016 0.000 2.718 2 S HA 0.814 5.284 4.470 -0.000 0.000 0.300 2 S C -0.304 174.305 174.600 0.015 0.000 1.117 2 S CA -0.723 57.485 58.200 0.014 0.000 1.002 2 S CB 0.840 64.048 63.200 0.013 0.000 1.092 2 S HN 0.823 nan 8.310 nan 0.000 0.542 3 L N 1.334 122.563 121.223 0.011 0.000 2.349 3 L HA 0.430 4.770 4.340 -0.000 0.000 0.275 3 L C 0.862 177.740 176.870 0.013 0.000 1.115 3 L CA -0.596 54.250 54.840 0.009 0.000 0.820 3 L CB 0.617 42.680 42.059 0.007 0.000 1.135 3 L HN 0.728 nan 8.230 nan 0.000 0.445 4 R N 2.564 123.073 120.500 0.014 0.000 2.389 4 R HA 0.352 4.692 4.340 -0.000 0.000 0.295 4 R C 0.226 176.537 176.300 0.019 0.000 1.075 4 R CA 0.453 56.566 56.100 0.022 0.000 1.005 4 R CB 0.919 31.229 30.300 0.016 0.000 0.987 4 R HN 0.784 nan 8.270 nan 0.000 0.452 5 A N 3.835 126.670 122.820 0.025 0.000 2.551 5 A HA 0.150 4.469 4.320 -0.000 0.000 0.252 5 A C -0.693 176.914 177.584 0.039 0.000 1.199 5 A CA -0.080 51.973 52.037 0.026 0.000 0.972 5 A CB -0.174 18.838 19.000 0.021 0.000 1.153 5 A HN 0.905 nan 8.150 nan 0.000 0.559 6 N N -2.107 116.626 118.700 0.056 0.000 2.610 6 N HA 0.476 5.216 4.740 -0.000 0.000 0.264 6 N C -1.187 174.364 175.510 0.069 0.000 1.348 6 N CA -0.577 52.510 53.050 0.062 0.000 0.819 6 N CB 0.820 39.355 38.487 0.081 0.000 1.521 6 N HN -0.216 nan 8.380 nan 0.000 0.497 7 D N -0.556 119.871 120.400 0.044 0.000 2.368 7 D HA 0.282 4.922 4.640 -0.000 0.000 0.218 7 D C -0.265 176.063 176.300 0.047 0.000 1.112 7 D CA -0.085 53.939 54.000 0.040 0.000 0.834 7 D CB 0.211 41.019 40.800 0.014 0.000 0.953 7 D HN 0.746 nan 8.370 nan 0.000 0.505 8 A N 2.495 125.337 122.820 0.036 0.000 2.476 8 A HA 0.293 4.613 4.320 -0.000 0.000 0.275 8 A C -2.033 175.607 177.584 0.094 0.000 1.133 8 A CA -0.887 51.114 52.037 -0.061 0.000 0.797 8 A CB -0.075 18.682 19.000 -0.404 0.000 1.081 8 A HN 0.004 nan 8.150 nan 0.000 0.510 9 P HA 0.145 nan 4.420 nan 0.000 0.270 9 P C -0.422 176.980 177.300 0.170 0.000 1.223 9 P CA 0.195 63.388 63.100 0.154 0.000 0.785 9 P CB 0.717 32.537 31.700 0.201 0.000 0.923 10 I N 1.059 121.724 120.570 0.157 0.000 2.385 10 I HA 0.249 4.419 4.170 -0.000 0.000 0.294 10 I C 0.013 176.162 176.117 0.053 0.000 0.988 10 I CA -0.843 60.514 61.300 0.096 0.000 1.265 10 I CB 1.603 39.607 38.000 0.007 0.000 1.388 10 I HN 0.008 nan 8.210 nan 0.000 0.480 11 V N 7.160 127.075 119.914 0.000 0.000 2.483 11 V HA 0.388 4.507 4.120 -0.000 0.000 0.297 11 V C -0.101 175.904 176.094 -0.149 0.000 1.027 11 V CA -0.627 61.648 62.300 -0.041 0.000 0.855 11 V CB 1.737 33.544 31.823 -0.027 0.000 0.995 11 V HN 0.463 nan 8.190 nan 0.000 0.424 12 L N 5.540 126.592 121.223 -0.286 0.000 2.292 12 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 12 L C -0.640 176.166 176.870 -0.108 0.000 1.065 12 L CA -0.486 54.042 54.840 -0.520 0.000 0.806 12 L CB 1.413 42.743 42.059 -1.214 0.000 1.175 12 L HN 0.474 nan 8.230 nan 0.000 0.431 13 L N 3.602 124.930 121.223 0.174 0.000 2.441 13 L HA 0.407 4.747 4.340 -0.000 0.000 0.270 13 L C -0.159 176.894 176.870 0.304 0.000 0.973 13 L CA -0.257 54.687 54.840 0.173 0.000 0.842 13 L CB 1.168 43.248 42.059 0.034 0.000 1.239 13 L HN 0.643 nan 8.230 nan 0.000 0.406 14 H N 2.514 121.659 119.070 0.125 0.000 2.548 14 H HA 0.825 5.381 4.556 -0.000 0.000 0.366 14 H C 0.459 175.713 175.328 -0.124 0.000 1.433 14 H CA -0.065 55.823 56.048 -0.266 0.000 1.443 14 H CB 0.368 29.428 29.762 -1.170 0.000 1.594 14 H HN 0.629 nan 8.280 nan 0.000 0.608 15 G N -0.928 107.903 108.800 0.052 0.000 3.134 15 G HA2 0.195 4.155 3.960 -0.000 0.000 0.158 15 G HA3 0.195 4.155 3.960 -0.000 0.000 0.158 15 G C -0.015 175.007 174.900 0.204 0.000 1.334 15 G CA -0.374 44.751 45.100 0.041 0.000 1.001 15 G HN 0.746 nan 8.290 nan 0.000 0.600 16 F N 1.051 121.168 119.950 0.277 0.000 2.811 16 F HA 0.289 4.816 4.527 -0.000 0.000 0.301 16 F C 0.895 176.867 175.800 0.286 0.000 1.151 16 F CA -0.132 58.059 58.000 0.319 0.000 1.412 16 F CB -1.179 38.058 39.000 0.394 0.000 1.113 16 F HN 0.280 nan 8.300 nan 0.000 0.579 17 T N -1.847 112.851 114.554 0.241 0.000 2.942 17 T HA 0.857 5.207 4.350 -0.000 0.000 0.289 17 T C -0.086 174.516 174.700 -0.163 0.000 1.044 17 T CA -0.336 61.928 62.100 0.272 0.000 1.023 17 T CB 1.554 70.652 68.868 0.383 0.000 1.123 17 T HN 0.843 nan 8.240 nan 0.000 0.512 18 G N 0.328 108.914 108.800 -0.357 0.000 2.343 18 G HA2 0.443 4.403 3.960 -0.000 0.000 0.298 18 G HA3 0.443 4.403 3.960 -0.000 0.000 0.298 18 G C -1.935 172.455 174.900 -0.850 0.000 1.644 18 G CA -0.578 43.643 45.100 -1.465 0.000 0.958 18 G HN 1.365 nan 8.290 nan 0.000 0.702 19 W N 0.086 120.987 121.300 -0.666 0.000 3.146 19 W HA 0.777 5.437 4.660 -0.000 0.000 0.319 19 W C 0.434 176.849 176.519 -0.174 0.000 1.258 19 W CA -1.108 56.028 57.345 -0.348 0.000 1.189 19 W CB 0.515 29.730 29.460 -0.408 0.000 1.412 19 W HN 1.280 nan 8.180 nan 0.000 0.567 20 G N 1.172 110.057 108.800 0.141 0.000 2.664 20 G HA2 0.187 4.147 3.960 -0.000 0.000 0.242 20 G HA3 0.187 4.147 3.960 -0.000 0.000 0.242 20 G C 0.606 175.592 174.900 0.143 0.000 1.225 20 G CA -0.710 44.458 45.100 0.112 0.000 0.849 20 G HN 0.735 nan 8.290 nan 0.000 0.581 21 R N -0.277 120.276 120.500 0.088 0.000 2.127 21 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 21 R C 1.662 178.023 176.300 0.102 0.000 1.134 21 R CA 1.570 57.715 56.100 0.076 0.000 0.975 21 R CB 0.039 30.360 30.300 0.034 0.000 0.865 21 R HN 0.673 nan 8.270 nan 0.000 0.447 22 E N 0.264 120.527 120.200 0.105 0.000 2.463 22 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 22 E C -0.086 176.564 176.600 0.085 0.000 1.041 22 E CA 0.060 56.518 56.400 0.097 0.000 0.879 22 E CB 0.422 30.174 29.700 0.087 0.000 0.997 22 E HN 0.426 nan 8.360 nan 0.000 0.478 23 E N 0.537 120.795 120.200 0.097 0.000 2.292 23 E HA 0.238 4.588 4.350 -0.000 0.000 0.258 23 E C 0.596 177.064 176.600 -0.221 0.000 1.115 23 E CA -0.675 55.711 56.400 -0.023 0.000 0.929 23 E CB 0.698 30.432 29.700 0.057 0.000 1.161 23 E HN -0.091 nan 8.360 nan 0.000 0.453 24 M N 0.231 119.461 119.600 -0.617 0.000 2.503 24 M HA -0.208 4.272 4.480 -0.000 0.000 0.199 24 M C -0.790 175.090 176.300 -0.700 0.000 0.466 24 M CA 0.476 55.230 55.300 -0.910 0.000 0.510 24 M CB -2.083 29.868 32.600 -1.081 0.000 1.858 24 M HN 0.556 nan 8.290 nan 0.000 0.799 25 F N 0.197 120.103 119.950 -0.072 0.000 1.944 25 F HA -0.043 4.484 4.527 -0.000 0.000 0.158 25 F C 1.457 177.285 175.800 0.046 0.000 0.983 25 F CA 1.319 59.314 58.000 -0.007 0.000 0.603 25 F CB -2.128 36.859 39.000 -0.021 0.000 0.581 25 F HN 0.614 nan 8.300 nan 0.000 0.732 26 G N 1.796 110.709 108.800 0.188 0.000 2.412 26 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.252 26 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.252 26 G C 0.281 175.289 174.900 0.181 0.000 1.038 26 G CA 0.178 45.376 45.100 0.163 0.000 0.628 26 G HN 0.879 nan 8.290 nan 0.000 0.531 27 F N 3.459 123.450 119.950 0.068 0.000 2.541 27 F HA 0.502 5.029 4.527 -0.000 0.000 0.378 27 F C 0.710 176.648 175.800 0.229 0.000 1.068 27 F CA -0.292 57.758 58.000 0.083 0.000 1.199 27 F CB 0.536 39.542 39.000 0.010 0.000 1.091 27 F HN -0.085 nan 8.300 nan 0.000 0.555 28 K N 6.860 127.076 120.400 -0.306 0.000 2.156 28 K HA 0.027 4.346 4.320 -0.000 0.000 0.271 28 K C 0.378 176.779 176.600 -0.331 0.000 0.995 28 K CA -0.428 55.758 56.287 -0.168 0.000 0.890 28 K CB 1.189 33.536 32.500 -0.256 0.000 1.073 28 K HN 0.811 nan 8.250 nan 0.000 0.454 29 Y N 1.600 121.544 120.300 -0.594 0.000 2.145 29 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 29 Y C 0.193 175.618 175.900 -0.791 0.000 1.145 29 Y CA 1.435 58.957 58.100 -0.964 0.000 1.148 29 Y CB 0.219 37.758 38.460 -1.535 0.000 0.981 29 Y HN 0.544 nan 8.280 nan 0.000 0.507 30 W N 1.258 122.323 121.300 -0.392 0.000 2.072 30 W HA 0.409 5.069 4.660 -0.000 0.000 0.413 30 W C 0.803 176.977 176.519 -0.575 0.000 0.865 30 W CA 0.705 57.767 57.345 -0.473 0.000 1.579 30 W CB 0.544 29.783 29.460 -0.368 0.000 1.720 30 W HN 0.385 nan 8.180 nan 0.000 0.301 31 G N 0.388 108.919 108.800 -0.448 0.000 3.006 31 G HA2 0.008 3.968 3.960 -0.000 0.000 0.195 31 G HA3 0.008 3.968 3.960 -0.000 0.000 0.195 31 G C 0.986 175.646 174.900 -0.400 0.000 1.034 31 G CA -0.224 44.610 45.100 -0.444 0.000 0.807 31 G HN 1.028 nan 8.290 nan 0.000 0.469 32 G N -0.071 108.372 108.800 -0.594 0.000 2.685 32 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.329 32 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.329 32 G C 1.829 176.448 174.900 -0.468 0.000 1.271 32 G CA 3.166 47.761 45.100 -0.842 0.000 1.003 32 G HN 1.982 nan 8.290 nan 0.000 0.549 33 V N -0.827 119.061 119.914 -0.043 0.000 3.380 33 V HA 0.238 4.357 4.120 -0.000 0.000 0.268 33 V C 2.345 178.481 176.094 0.070 0.000 1.168 33 V CA 2.156 64.536 62.300 0.133 0.000 1.156 33 V CB -0.219 31.728 31.823 0.207 0.000 0.785 33 V HN 0.566 nan 8.190 nan 0.000 0.487 34 R N 1.480 122.000 120.500 0.034 0.000 2.276 34 R HA 0.494 4.834 4.340 -0.000 0.000 0.196 34 R C 1.088 177.497 176.300 0.182 0.000 0.961 34 R CA 0.881 57.054 56.100 0.123 0.000 1.024 34 R CB 0.069 30.482 30.300 0.189 0.000 0.940 34 R HN 0.758 nan 8.270 nan 0.000 0.480 35 G N 0.642 109.445 108.800 0.005 0.000 2.278 35 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.265 35 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.265 35 G C -1.903 172.745 174.900 -0.421 0.000 1.329 35 G CA -0.353 44.711 45.100 -0.061 0.000 1.017 35 G HN 0.088 nan 8.290 nan 0.000 0.472 36 D N 0.166 120.135 120.400 -0.718 0.000 2.420 36 D HA 0.528 5.168 4.640 -0.000 0.000 0.255 36 D C 1.482 177.067 176.300 -1.192 0.000 1.185 36 D CA -0.621 52.948 54.000 -0.719 0.000 0.904 36 D CB 0.836 41.387 40.800 -0.416 0.000 1.102 36 D HN 0.350 nan 8.370 nan 0.000 0.534 37 I N 2.115 122.017 120.570 -1.114 0.000 2.226 37 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 37 I C 2.285 178.061 176.117 -0.568 0.000 1.100 37 I CA 0.819 61.495 61.300 -1.039 0.000 1.374 37 I CB 0.064 37.611 38.000 -0.755 0.000 1.057 37 I HN 0.511 nan 8.210 nan 0.000 0.413 38 E N 0.730 120.660 120.200 -0.450 0.000 2.085 38 E HA -0.347 4.003 4.350 -0.000 0.000 0.194 38 E C 2.178 178.634 176.600 -0.240 0.000 0.994 38 E CA 1.634 57.843 56.400 -0.319 0.000 0.801 38 E CB -0.004 29.530 29.700 -0.277 0.000 0.743 38 E HN 0.330 nan 8.360 nan 0.000 0.453 39 Q N -0.013 119.620 119.800 -0.278 0.000 2.084 39 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 39 Q C 1.700 177.700 176.000 0.001 0.000 0.978 39 Q CA 2.067 57.776 55.803 -0.157 0.000 0.844 39 Q CB -0.413 28.230 28.738 -0.157 0.000 0.898 39 Q HN 0.443 nan 8.270 nan 0.000 0.426 40 W N 0.171 121.431 121.300 -0.067 0.000 2.358 40 W HA -0.095 4.565 4.660 0.000 0.000 0.303 40 W C 1.914 178.424 176.519 -0.016 0.000 1.208 40 W CA 0.668 57.989 57.345 -0.040 0.000 1.274 40 W CB -1.088 28.348 29.460 -0.041 0.000 1.138 40 W HN 0.228 nan 8.180 nan 0.000 0.515 41 L N 0.258 121.588 121.223 0.179 0.000 2.093 41 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 41 L C 2.295 179.250 176.870 0.142 0.000 1.085 41 L CA 1.039 55.978 54.840 0.165 0.000 0.755 41 L CB -0.937 41.153 42.059 0.052 0.000 0.904 41 L HN -0.045 nan 8.230 nan 0.000 0.435 42 N N 0.159 118.877 118.700 0.030 0.000 2.142 42 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 42 N C 1.359 176.869 175.510 0.000 0.000 1.023 42 N CA 1.406 54.440 53.050 -0.026 0.000 0.852 42 N CB -0.219 38.214 38.487 -0.090 0.000 0.998 42 N HN 0.287 nan 8.380 nan 0.000 0.424 43 D N 0.353 120.778 120.400 0.042 0.000 2.312 43 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 43 D C 0.703 177.021 176.300 0.031 0.000 0.964 43 D CA 0.561 54.583 54.000 0.037 0.000 0.877 43 D CB -0.196 40.647 40.800 0.072 0.000 0.924 43 D HN 0.236 nan 8.370 nan 0.000 0.515 44 N N -0.368 118.373 118.700 0.068 0.000 2.235 44 N HA 0.126 4.866 4.740 -0.000 0.000 0.209 44 N C 0.850 176.293 175.510 -0.112 0.000 1.122 44 N CA 0.386 53.465 53.050 0.049 0.000 0.845 44 N CB 1.455 40.045 38.487 0.173 0.000 1.004 44 N HN 0.135 nan 8.380 nan 0.000 0.499 45 G N 0.745 109.462 108.800 -0.139 0.000 2.141 45 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 45 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 45 G C -0.567 174.098 174.900 -0.391 0.000 0.982 45 G CA -0.228 44.703 45.100 -0.283 0.000 0.662 45 G HN 0.358 nan 8.290 nan 0.000 0.527 46 Y N 0.305 120.583 120.300 -0.038 0.000 2.587 46 Y HA 0.651 5.201 4.550 -0.000 0.000 0.328 46 Y C 0.843 176.703 175.900 -0.067 0.000 0.980 46 Y CA -1.315 56.760 58.100 -0.041 0.000 1.272 46 Y CB 0.975 39.411 38.460 -0.040 0.000 1.094 46 Y HN 0.157 nan 8.280 nan 0.000 0.503 47 R N 1.890 122.409 120.500 0.032 0.000 2.502 47 R HA 0.228 4.568 4.340 -0.000 0.000 0.292 47 R C -0.826 175.413 176.300 -0.101 0.000 0.998 47 R CA 0.515 56.576 56.100 -0.065 0.000 1.056 47 R CB -0.162 30.117 30.300 -0.034 0.000 0.939 47 R HN 0.594 nan 8.270 nan 0.000 0.411 48 T N 4.414 118.792 114.554 -0.294 0.000 2.933 48 T HA 0.489 4.839 4.350 -0.000 0.000 0.305 48 T C -1.399 173.016 174.700 -0.476 0.000 1.092 48 T CA -0.422 61.516 62.100 -0.270 0.000 1.008 48 T CB 0.778 69.529 68.868 -0.195 0.000 1.102 48 T HN 0.402 nan 8.240 nan 0.000 0.469 49 Y N 0.154 120.374 120.300 -0.132 0.000 2.602 49 Y HA 0.685 5.235 4.550 -0.000 0.000 0.342 49 Y C 0.477 176.275 175.900 -0.170 0.000 1.029 49 Y CA -0.895 57.127 58.100 -0.129 0.000 1.080 49 Y CB 2.354 40.748 38.460 -0.109 0.000 1.284 49 Y HN 0.460 nan 8.280 nan 0.000 0.485 50 T N 2.809 117.385 114.554 0.036 0.000 2.848 50 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 50 T C -0.808 173.891 174.700 -0.001 0.000 0.995 50 T CA -0.664 61.413 62.100 -0.039 0.000 0.970 50 T CB 0.689 69.529 68.868 -0.046 0.000 0.976 50 T HN 0.326 nan 8.240 nan 0.000 0.441 51 L N 2.147 123.368 121.223 -0.003 0.000 2.344 51 L HA 0.847 5.187 4.340 -0.000 0.000 0.272 51 L C 0.053 176.965 176.870 0.071 0.000 1.035 51 L CA -1.005 53.824 54.840 -0.017 0.000 0.807 51 L CB 1.401 43.425 42.059 -0.058 0.000 1.237 51 L HN 0.727 nan 8.230 nan 0.000 0.442 52 A N 2.562 125.432 122.820 0.082 0.000 2.457 52 A HA 0.666 4.986 4.320 -0.000 0.000 0.283 52 A C -0.727 177.009 177.584 0.254 0.000 1.166 52 A CA -0.500 51.670 52.037 0.221 0.000 0.740 52 A CB 1.191 20.276 19.000 0.142 0.000 1.181 52 A HN 0.464 nan 8.150 nan 0.000 0.446 53 V N -0.013 120.138 119.914 0.395 0.000 3.166 53 V HA 0.971 5.091 4.120 -0.000 0.000 0.317 53 V C 0.665 176.976 176.094 0.361 0.000 1.136 53 V CA -0.494 61.974 62.300 0.280 0.000 1.035 53 V CB 1.141 33.049 31.823 0.143 0.000 1.110 53 V HN 1.383 nan 8.190 nan 0.000 0.450 54 G N 1.255 110.249 108.800 0.323 0.000 2.248 54 G HA2 0.358 4.317 3.960 -0.000 0.000 0.260 54 G HA3 0.358 4.317 3.960 -0.000 0.000 0.260 54 G C -1.400 173.719 174.900 0.365 0.000 1.214 54 G CA -0.309 44.992 45.100 0.336 0.000 0.979 54 G HN 0.760 nan 8.290 nan 0.000 0.454 55 P HA -0.063 nan 4.420 nan 0.000 0.220 55 P C 1.401 178.971 177.300 0.450 0.000 1.148 55 P CA 0.841 64.166 63.100 0.376 0.000 0.803 55 P CB 0.301 32.124 31.700 0.206 0.000 0.782 56 L N -2.184 119.314 121.223 0.458 0.000 2.693 56 L HA 0.191 4.531 4.340 -0.000 0.000 0.235 56 L C 0.740 177.820 176.870 0.350 0.000 1.127 56 L CA -0.016 55.086 54.840 0.436 0.000 0.914 56 L CB 0.019 42.361 42.059 0.472 0.000 1.193 56 L HN -0.164 nan 8.230 nan 0.000 0.502 57 S N 0.231 116.144 115.700 0.355 0.000 2.624 57 S HA 0.238 4.708 4.470 -0.000 0.000 0.263 57 S C 0.586 175.368 174.600 0.304 0.000 1.287 57 S CA -0.636 57.767 58.200 0.338 0.000 0.990 57 S CB 1.268 64.668 63.200 0.332 0.000 0.950 57 S HN 0.337 nan 8.310 nan 0.000 0.561 58 S N 1.459 117.345 115.700 0.310 0.000 2.584 58 S HA 0.158 4.628 4.470 -0.000 0.000 0.270 58 S C 1.009 175.804 174.600 0.325 0.000 1.346 58 S CA -0.698 57.686 58.200 0.308 0.000 1.018 58 S CB 0.180 63.584 63.200 0.340 0.000 0.899 58 S HN 0.647 nan 8.310 nan 0.000 0.542 59 N N 0.854 119.742 118.700 0.314 0.000 2.094 59 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 59 N C 1.448 177.169 175.510 0.351 0.000 1.023 59 N CA 1.526 54.752 53.050 0.293 0.000 0.857 59 N CB -0.438 38.204 38.487 0.258 0.000 1.013 59 N HN 0.880 nan 8.380 nan 0.000 0.426 60 W N 2.751 124.199 121.300 0.246 0.000 2.333 60 W HA -0.213 4.447 4.660 -0.000 0.000 0.316 60 W C 1.074 177.715 176.519 0.204 0.000 1.215 60 W CA 1.590 59.074 57.345 0.232 0.000 1.278 60 W CB -0.441 29.135 29.460 0.194 0.000 1.154 60 W HN 0.071 nan 8.180 nan 0.000 0.486 61 D N -0.239 120.471 120.400 0.516 0.000 2.123 61 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 61 D C 2.239 178.772 176.300 0.388 0.000 0.992 61 D CA 1.779 56.077 54.000 0.496 0.000 0.833 61 D CB -0.615 40.354 40.800 0.282 0.000 0.954 61 D HN 0.225 nan 8.370 nan 0.000 0.455 62 R N 0.190 120.862 120.500 0.287 0.000 2.127 62 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 62 R C 2.308 178.680 176.300 0.119 0.000 1.134 62 R CA 0.522 56.742 56.100 0.200 0.000 0.975 62 R CB -0.343 30.056 30.300 0.166 0.000 0.865 62 R HN 0.094 nan 8.270 nan 0.000 0.447 63 V N 0.048 120.018 119.914 0.092 0.000 2.358 63 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 63 V C 2.351 178.425 176.094 -0.032 0.000 1.047 63 V CA 1.590 63.895 62.300 0.009 0.000 1.035 63 V CB -0.253 31.552 31.823 -0.031 0.000 0.658 63 V HN 0.495 nan 8.190 nan 0.000 0.452 64 C N -0.110 119.148 119.300 -0.069 0.000 2.425 64 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 64 C C 2.623 177.603 174.990 -0.017 0.000 1.280 64 C CA 1.000 59.952 59.018 -0.110 0.000 1.744 64 C CB -1.007 26.657 27.740 -0.127 0.000 1.989 64 C HN 0.636 nan 8.230 nan 0.000 0.491 65 E N 1.069 121.296 120.200 0.044 0.000 2.072 65 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 65 E C 2.399 178.982 176.600 -0.029 0.000 0.985 65 E CA 1.247 57.688 56.400 0.069 0.000 0.801 65 E CB -0.284 29.525 29.700 0.182 0.000 0.750 65 E HN 0.646 nan 8.360 nan 0.000 0.452 66 A N 0.950 123.759 122.820 -0.018 0.000 1.908 66 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 66 A C 2.080 179.627 177.584 -0.061 0.000 1.181 66 A CA 1.539 53.537 52.037 -0.064 0.000 0.627 66 A CB -0.830 18.157 19.000 -0.022 0.000 0.818 66 A HN 0.422 nan 8.150 nan 0.000 0.445 67 Y N -0.027 120.192 120.300 -0.135 0.000 2.128 67 Y HA -0.162 4.388 4.550 -0.000 0.000 0.284 67 Y C 2.407 178.223 175.900 -0.140 0.000 1.154 67 Y CA 2.016 60.033 58.100 -0.137 0.000 1.149 67 Y CB -0.576 37.778 38.460 -0.177 0.000 0.976 67 Y HN 0.068 nan 8.280 nan 0.000 0.505 68 V N 0.675 120.484 119.914 -0.176 0.000 2.667 68 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 68 V C 2.044 177.984 176.094 -0.257 0.000 1.065 68 V CA 2.164 64.334 62.300 -0.217 0.000 1.083 68 V CB -0.366 31.481 31.823 0.040 0.000 0.692 68 V HN 0.566 nan 8.190 nan 0.000 0.468 69 Q N -0.832 118.720 119.800 -0.413 0.000 2.167 69 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 69 Q C 2.138 177.915 176.000 -0.373 0.000 0.970 69 Q CA 1.490 56.929 55.803 -0.607 0.000 0.855 69 Q CB -0.044 28.274 28.738 -0.700 0.000 0.911 69 Q HN 0.556 nan 8.270 nan 0.000 0.438 70 L N -0.405 120.615 121.223 -0.339 0.000 2.071 70 L HA -0.087 4.253 4.340 -0.000 0.000 0.201 70 L C 2.218 178.872 176.870 -0.361 0.000 1.076 70 L CA 0.772 55.414 54.840 -0.330 0.000 0.755 70 L CB -0.205 41.685 42.059 -0.281 0.000 0.915 70 L HN 0.154 nan 8.230 nan 0.000 0.445 71 V N -2.930 116.713 119.914 -0.452 0.000 3.608 71 V HA 0.462 4.582 4.120 -0.000 0.000 0.269 71 V C 0.816 176.723 176.094 -0.311 0.000 1.245 71 V CA 0.144 62.187 62.300 -0.429 0.000 1.138 71 V CB -0.946 30.540 31.823 -0.563 0.000 0.841 71 V HN 0.460 nan 8.190 nan 0.000 0.451 72 G N -1.278 107.368 108.800 -0.256 0.000 2.719 72 G HA2 0.461 4.421 3.960 -0.000 0.000 0.686 72 G HA3 0.461 4.421 3.960 -0.000 0.000 0.686 72 G C 0.109 174.947 174.900 -0.103 0.000 1.201 72 G CA -0.427 44.599 45.100 -0.124 0.000 0.768 72 G HN 2.343 nan 8.290 nan 0.000 0.629 73 G N -0.737 108.054 108.800 -0.015 0.000 2.316 73 G HA2 0.526 4.486 3.960 -0.000 0.000 0.349 73 G HA3 0.526 4.486 3.960 -0.000 0.000 0.349 73 G C -0.317 174.610 174.900 0.044 0.000 1.274 73 G CA 0.437 45.535 45.100 -0.003 0.000 1.018 73 G HN 1.837 nan 8.290 nan 0.000 0.486 74 T N 0.816 115.388 114.554 0.031 0.000 2.767 74 T HA 0.535 4.885 4.350 -0.000 0.000 0.288 74 T C 0.834 175.601 174.700 0.111 0.000 0.963 74 T CA -0.158 61.967 62.100 0.041 0.000 1.019 74 T CB 1.397 70.251 68.868 -0.023 0.000 0.923 74 T HN 0.893 nan 8.240 nan 0.000 0.468 75 V N 3.945 123.918 119.914 0.098 0.000 2.814 75 V HA 0.090 4.210 4.120 -0.000 0.000 0.307 75 V C 0.481 176.557 176.094 -0.029 0.000 1.089 75 V CA 0.228 62.523 62.300 -0.009 0.000 1.212 75 V CB 0.543 32.288 31.823 -0.130 0.000 0.912 75 V HN 0.846 nan 8.190 nan 0.000 0.497 76 D N 2.673 123.000 120.400 -0.121 0.000 2.575 76 D HA 0.290 4.930 4.640 -0.000 0.000 0.250 76 D C -0.224 176.050 176.300 -0.043 0.000 1.279 76 D CA -0.504 53.480 54.000 -0.028 0.000 0.925 76 D CB 1.011 41.929 40.800 0.196 0.000 1.261 76 D HN 0.406 nan 8.370 nan 0.000 0.567 77 Y N 2.294 122.703 120.300 0.183 0.000 2.529 77 Y HA 0.359 4.909 4.550 -0.000 0.000 0.290 77 Y C 1.543 177.708 175.900 0.440 0.000 1.177 77 Y CA 0.602 58.900 58.100 0.329 0.000 1.305 77 Y CB 0.115 38.799 38.460 0.373 0.000 1.047 77 Y HN 0.629 nan 8.280 nan 0.000 0.522 78 G N -0.114 108.936 108.800 0.417 0.000 3.190 78 G HA2 0.055 4.015 3.960 -0.000 0.000 0.686 78 G HA3 0.055 4.015 3.960 -0.000 0.000 0.686 78 G C 0.642 175.518 174.900 -0.039 0.000 1.033 78 G CA -0.459 44.740 45.100 0.164 0.000 0.797 78 G HN 0.452 nan 8.290 nan 0.000 0.567 79 A N 1.832 124.573 122.820 -0.132 0.000 1.969 79 A HA 0.357 4.677 4.320 -0.000 0.000 0.218 79 A C 2.809 180.013 177.584 -0.633 0.000 1.169 79 A CA 2.776 54.659 52.037 -0.257 0.000 0.635 79 A CB -0.516 18.443 19.000 -0.067 0.000 0.810 79 A HN 2.434 nan 8.150 nan 0.000 0.445 80 A N -0.844 121.468 122.820 -0.846 0.000 1.872 80 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 80 A C 1.983 179.197 177.584 -0.617 0.000 1.187 80 A CA 1.855 53.222 52.037 -1.116 0.000 0.614 80 A CB -0.910 17.586 19.000 -0.840 0.000 0.826 80 A HN 0.787 nan 8.150 nan 0.000 0.442 81 H N -0.109 118.647 119.070 -0.524 0.000 2.352 81 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 81 H C 2.117 177.202 175.328 -0.405 0.000 1.097 81 H CA 2.110 57.885 56.048 -0.456 0.000 1.311 81 H CB -0.140 29.349 29.762 -0.456 0.000 1.377 81 H HN 0.397 nan 8.280 nan 0.000 0.504 82 A N 0.729 123.402 122.820 -0.245 0.000 1.898 82 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 82 A C 2.571 179.884 177.584 -0.451 0.000 1.181 82 A CA 1.515 53.286 52.037 -0.444 0.000 0.620 82 A CB -1.244 17.619 19.000 -0.229 0.000 0.819 82 A HN 0.634 nan 8.150 nan 0.000 0.442 83 A N -0.251 122.340 122.820 -0.382 0.000 1.968 83 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 83 A C 2.099 179.476 177.584 -0.346 0.000 1.169 83 A CA 1.849 53.703 52.037 -0.305 0.000 0.638 83 A CB -0.399 18.448 19.000 -0.256 0.000 0.812 83 A HN 0.565 nan 8.150 nan 0.000 0.446 84 K N -1.024 119.087 120.400 -0.481 0.000 2.097 84 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 84 K C 1.334 177.549 176.600 -0.642 0.000 1.049 84 K CA 1.803 57.741 56.287 -0.581 0.000 0.933 84 K CB -0.226 31.815 32.500 -0.764 0.000 0.717 84 K HN 0.677 nan 8.250 nan 0.000 0.442 85 H N -1.675 117.118 119.070 -0.461 0.000 2.586 85 H HA 0.235 4.791 4.556 -0.000 0.000 0.273 85 H C 0.447 175.682 175.328 -0.156 0.000 0.997 85 H CA 0.382 56.238 56.048 -0.320 0.000 1.177 85 H CB 1.177 30.681 29.762 -0.430 0.000 1.471 85 H HN 0.472 nan 8.280 nan 0.000 0.538 86 G N 1.631 110.329 108.800 -0.170 0.000 2.272 86 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 86 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 86 G C -0.264 174.588 174.900 -0.080 0.000 1.067 86 G CA 0.724 45.781 45.100 -0.073 0.000 0.902 86 G HN 0.732 nan 8.290 nan 0.000 0.500 87 H N -2.028 116.849 119.070 -0.323 0.000 2.864 87 H HA 0.887 5.443 4.556 -0.000 0.000 0.354 87 H C 0.345 175.514 175.328 -0.265 0.000 1.208 87 H CA -0.602 55.151 56.048 -0.492 0.000 1.191 87 H CB 0.782 29.728 29.762 -1.361 0.000 1.889 87 H HN 0.797 nan 8.280 nan 0.000 0.574 88 A N 0.770 123.657 122.820 0.112 0.000 2.445 88 A HA 0.204 4.524 4.320 -0.000 0.000 0.242 88 A C 1.620 179.348 177.584 0.240 0.000 1.075 88 A CA 0.086 52.212 52.037 0.148 0.000 0.777 88 A CB -0.007 19.093 19.000 0.167 0.000 1.013 88 A HN 0.919 nan 8.150 nan 0.000 0.493 89 R N 0.442 120.983 120.500 0.069 0.000 2.073 89 R HA 0.012 4.352 4.340 -0.000 0.000 0.229 89 R C -0.681 175.514 176.300 -0.174 0.000 1.120 89 R CA 0.955 56.986 56.100 -0.115 0.000 0.967 89 R CB -0.089 29.930 30.300 -0.469 0.000 0.862 89 R HN 0.606 nan 8.270 nan 0.000 0.436 90 F N -0.581 119.516 119.950 0.244 0.000 2.443 90 F HA 0.517 5.044 4.527 -0.000 0.000 0.335 90 F C 0.955 176.861 175.800 0.176 0.000 1.104 90 F CA -0.622 57.469 58.000 0.151 0.000 1.013 90 F CB 1.876 40.933 39.000 0.096 0.000 1.136 90 F HN 0.024 nan 8.300 nan 0.000 0.470 91 G N 2.084 111.057 108.800 0.289 0.000 3.099 91 G HA2 0.488 4.448 3.960 -0.000 0.000 0.151 91 G HA3 0.488 4.448 3.960 -0.000 0.000 0.151 91 G C -0.359 174.616 174.900 0.126 0.000 1.265 91 G CA -0.938 44.308 45.100 0.243 0.000 0.981 91 G HN 0.463 nan 8.290 nan 0.000 0.601 92 R N -0.675 119.861 120.500 0.060 0.000 2.637 92 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 92 R C -0.535 175.632 176.300 -0.222 0.000 1.089 92 R CA 0.055 56.086 56.100 -0.116 0.000 1.177 92 R CB 0.538 30.684 30.300 -0.258 0.000 1.091 92 R HN 0.320 nan 8.270 nan 0.000 0.540 93 T N 1.482 115.848 114.554 -0.313 0.000 2.824 93 T HA 0.439 4.789 4.350 -0.000 0.000 0.280 93 T C -1.153 173.298 174.700 -0.415 0.000 0.995 93 T CA -0.403 61.551 62.100 -0.244 0.000 1.009 93 T CB 0.516 69.305 68.868 -0.132 0.000 0.955 93 T HN 0.273 nan 8.240 nan 0.000 0.452 94 Y N 2.366 122.650 120.300 -0.026 0.000 2.536 94 Y HA 0.368 4.918 4.550 0.000 0.000 0.347 94 Y C -1.548 174.319 175.900 -0.056 0.000 1.000 94 Y CA -2.347 55.732 58.100 -0.035 0.000 1.051 94 Y CB 1.527 39.958 38.460 -0.048 0.000 1.259 94 Y HN 0.391 nan 8.280 nan 0.000 0.468 95 P HA 0.079 nan 4.420 nan 0.000 0.219 95 P C 0.053 177.346 177.300 -0.010 0.000 1.150 95 P CA 1.528 64.649 63.100 0.035 0.000 0.814 95 P CB 0.599 32.318 31.700 0.031 0.000 0.787 96 G N -0.527 108.263 108.800 -0.017 0.000 3.067 96 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 96 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 96 G C 0.032 174.840 174.900 -0.153 0.000 1.119 96 G CA -0.526 44.501 45.100 -0.122 0.000 0.790 96 G HN 0.170 nan 8.290 nan 0.000 0.605 97 L N 1.014 122.094 121.223 -0.238 0.000 2.298 97 L HA 0.372 4.712 4.340 -0.000 0.000 0.209 97 L C 1.401 178.013 176.870 -0.430 0.000 1.084 97 L CA 0.823 55.473 54.840 -0.317 0.000 0.816 97 L CB 0.039 41.850 42.059 -0.414 0.000 0.967 97 L HN 0.456 nan 8.230 nan 0.000 0.460 98 L N 0.328 121.314 121.223 -0.395 0.000 2.574 98 L HA 0.234 4.574 4.340 -0.000 0.000 0.258 98 L C -1.812 174.874 176.870 -0.307 0.000 1.520 98 L CA -0.869 53.752 54.840 -0.367 0.000 0.775 98 L CB 1.064 42.871 42.059 -0.420 0.000 1.028 98 L HN -0.155 nan 8.230 nan 0.000 0.516 99 P HA -0.180 nan 4.420 nan 0.000 0.222 99 P C 1.214 178.373 177.300 -0.235 0.000 1.147 99 P CA 1.066 64.023 63.100 -0.237 0.000 0.790 99 P CB 0.182 31.779 31.700 -0.171 0.000 0.780 100 E N 0.668 120.742 120.200 -0.210 0.000 2.219 100 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 100 E C 1.943 178.386 176.600 -0.262 0.000 0.998 100 E CA 0.907 57.194 56.400 -0.188 0.000 0.818 100 E CB -1.393 28.219 29.700 -0.147 0.000 0.741 100 E HN 0.326 nan 8.360 nan 0.000 0.477 101 L N 0.659 121.659 121.223 -0.371 0.000 2.261 101 L HA -0.128 4.212 4.340 -0.000 0.000 0.216 101 L C 2.506 178.911 176.870 -0.775 0.000 1.114 101 L CA 1.198 55.682 54.840 -0.594 0.000 0.777 101 L CB -0.390 41.220 42.059 -0.749 0.000 0.910 101 L HN 0.065 nan 8.230 nan 0.000 0.440 102 K N 0.013 120.112 120.400 -0.501 0.000 2.360 102 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 102 K C 1.595 178.109 176.600 -0.144 0.000 1.046 102 K CA 0.983 57.072 56.287 -0.330 0.000 0.945 102 K CB 0.047 32.444 32.500 -0.171 0.000 0.750 102 K HN 0.336 nan 8.250 nan 0.000 0.464 103 R N -0.906 119.500 120.500 -0.156 0.000 2.509 103 R HA 0.153 4.493 4.340 -0.000 0.000 0.297 103 R C 0.090 176.367 176.300 -0.038 0.000 0.951 103 R CA -0.012 56.057 56.100 -0.051 0.000 1.103 103 R CB 1.783 32.055 30.300 -0.048 0.000 1.283 103 R HN 0.167 nan 8.270 nan 0.000 0.534 104 G N -0.833 107.912 108.800 -0.092 0.000 2.368 104 G HA2 0.358 4.318 3.960 -0.000 0.000 0.302 104 G HA3 0.358 4.318 3.960 -0.000 0.000 0.302 104 G C -0.539 174.310 174.900 -0.086 0.000 1.329 104 G CA -0.358 44.721 45.100 -0.034 0.000 0.935 104 G HN 0.407 nan 8.290 nan 0.000 0.590 105 G N -0.964 107.816 108.800 -0.033 0.000 2.685 105 G HA2 0.428 4.388 3.960 -0.000 0.000 0.387 105 G HA3 0.428 4.388 3.960 -0.000 0.000 0.387 105 G C -0.567 174.303 174.900 -0.050 0.000 1.324 105 G CA 0.327 45.396 45.100 -0.052 0.000 0.878 105 G HN 1.348 nan 8.290 nan 0.000 0.527 106 R N -1.289 119.168 120.500 -0.072 0.000 2.766 106 R HA 0.758 5.098 4.340 -0.000 0.000 0.270 106 R C -0.270 175.949 176.300 -0.136 0.000 1.035 106 R CA -0.309 55.747 56.100 -0.074 0.000 0.911 106 R CB 1.621 31.876 30.300 -0.074 0.000 1.243 106 R HN 1.381 nan 8.270 nan 0.000 0.460 107 I N -2.149 118.331 120.570 -0.150 0.000 2.969 107 I HA 0.541 4.711 4.170 -0.000 0.000 0.307 107 I C -0.908 175.062 176.117 -0.245 0.000 1.149 107 I CA -1.002 60.197 61.300 -0.168 0.000 1.008 107 I CB 2.786 40.738 38.000 -0.081 0.000 1.232 107 I HN 0.341 nan 8.210 nan 0.000 0.435 108 H N 4.623 123.686 119.070 -0.011 0.000 2.459 108 H HA 0.591 5.147 4.556 -0.000 0.000 0.332 108 H C -0.900 174.408 175.328 -0.033 0.000 1.094 108 H CA -0.489 55.541 56.048 -0.029 0.000 1.224 108 H CB 2.553 32.292 29.762 -0.038 0.000 1.449 108 H HN 0.498 nan 8.280 nan 0.000 0.484 109 I N 4.565 125.187 120.570 0.086 0.000 2.378 109 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 109 I C 0.010 176.165 176.117 0.064 0.000 0.992 109 I CA -0.389 60.940 61.300 0.048 0.000 1.154 109 I CB 1.331 39.358 38.000 0.045 0.000 1.315 109 I HN 0.309 nan 8.210 nan 0.000 0.448 110 I N 6.043 126.625 120.570 0.021 0.000 2.406 110 I HA 0.658 4.828 4.170 -0.000 0.000 0.290 110 I C -0.183 176.020 176.117 0.143 0.000 0.999 110 I CA -0.390 60.949 61.300 0.065 0.000 1.124 110 I CB 1.806 39.778 38.000 -0.046 0.000 1.289 110 I HN 0.590 nan 8.210 nan 0.000 0.441 111 A N 5.897 128.911 122.820 0.322 0.000 2.486 111 A HA 0.562 4.882 4.320 -0.000 0.000 0.300 111 A C -1.498 176.373 177.584 0.479 0.000 1.048 111 A CA -0.503 51.776 52.037 0.403 0.000 0.696 111 A CB 1.566 20.718 19.000 0.254 0.000 1.278 111 A HN 0.823 nan 8.150 nan 0.000 0.405 112 H N 1.804 121.080 119.070 0.343 0.000 2.529 112 H HA 0.586 5.142 4.556 -0.000 0.000 0.348 112 H C 0.769 176.116 175.328 0.031 0.000 1.152 112 H CA 0.462 56.584 56.048 0.123 0.000 1.202 112 H CB 1.564 31.260 29.762 -0.110 0.000 1.562 112 H HN 1.200 nan 8.280 nan 0.000 0.515 113 S N 2.515 117.882 115.700 -0.555 0.000 4.050 113 S HA -0.427 4.043 4.470 -0.000 0.000 0.602 113 S C 1.459 175.995 174.600 -0.107 0.000 2.030 113 S CA 1.423 59.420 58.200 -0.338 0.000 4.208 113 S CB -1.050 61.924 63.200 -0.377 0.000 0.290 113 S HN 0.873 nan 8.310 nan 0.000 0.615 114 Q N 2.211 121.996 119.800 -0.025 0.000 2.364 114 Q HA 0.045 4.385 4.340 -0.000 0.000 0.209 114 Q C 2.257 178.292 176.000 0.059 0.000 0.977 114 Q CA 1.377 57.221 55.803 0.068 0.000 0.885 114 Q CB -1.092 27.771 28.738 0.208 0.000 0.941 114 Q HN 0.794 nan 8.270 nan 0.000 0.464 115 G N -0.371 108.451 108.800 0.037 0.000 2.499 115 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 115 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 115 G C 1.160 176.124 174.900 0.106 0.000 1.109 115 G CA 0.705 45.834 45.100 0.049 0.000 0.749 115 G HN 0.522 nan 8.290 nan 0.000 0.568 116 G N -0.144 108.722 108.800 0.109 0.000 2.403 116 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 116 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 116 G C 1.740 176.767 174.900 0.211 0.000 1.154 116 G CA 0.870 46.080 45.100 0.183 0.000 0.784 116 G HN 0.507 nan 8.290 nan 0.000 0.538 117 Q N -0.149 119.718 119.800 0.112 0.000 2.079 117 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 117 Q C 2.868 178.948 176.000 0.134 0.000 0.974 117 Q CA 1.701 57.581 55.803 0.129 0.000 0.840 117 Q CB -0.256 28.536 28.738 0.090 0.000 0.898 117 Q HN 0.414 nan 8.270 nan 0.000 0.430 118 T N 0.958 115.585 114.554 0.121 0.000 2.746 118 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 118 T C 1.915 176.677 174.700 0.104 0.000 1.039 118 T CA 1.250 63.415 62.100 0.108 0.000 1.142 118 T CB -0.311 68.603 68.868 0.077 0.000 0.866 118 T HN 0.386 nan 8.240 nan 0.000 0.444 119 A N 1.780 124.678 122.820 0.129 0.000 1.902 119 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 119 A C 2.386 180.067 177.584 0.162 0.000 1.181 119 A CA 1.488 53.606 52.037 0.135 0.000 0.623 119 A CB -0.487 18.614 19.000 0.169 0.000 0.818 119 A HN 0.427 nan 8.150 nan 0.000 0.443 120 R N -1.458 119.176 120.500 0.223 0.000 2.092 120 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 120 R C 2.287 178.643 176.300 0.094 0.000 1.119 120 R CA 1.474 57.720 56.100 0.243 0.000 0.970 120 R CB -0.330 30.146 30.300 0.294 0.000 0.864 120 R HN 0.636 nan 8.270 nan 0.000 0.440 121 M N 0.414 120.042 119.600 0.045 0.000 2.132 121 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 121 M C 1.991 178.299 176.300 0.014 0.000 1.065 121 M CA 1.303 56.586 55.300 -0.029 0.000 1.122 121 M CB -0.003 32.613 32.600 0.027 0.000 1.365 121 M HN 0.170 nan 8.290 nan 0.000 0.411 122 L N 0.143 121.385 121.223 0.032 0.000 2.012 122 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 122 L C 2.076 178.952 176.870 0.010 0.000 1.073 122 L CA 1.690 56.535 54.840 0.007 0.000 0.748 122 L CB -0.809 41.267 42.059 0.028 0.000 0.891 122 L HN 0.146 nan 8.230 nan 0.000 0.431 123 V N -1.181 118.760 119.914 0.046 0.000 2.343 123 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 123 V C 2.749 178.873 176.094 0.049 0.000 1.051 123 V CA 1.880 64.210 62.300 0.051 0.000 1.036 123 V CB -0.800 31.081 31.823 0.097 0.000 0.654 123 V HN 0.625 nan 8.190 nan 0.000 0.451 124 S N -0.568 115.165 115.700 0.055 0.000 2.355 124 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 124 S C 1.924 176.585 174.600 0.101 0.000 1.031 124 S CA 1.549 59.794 58.200 0.074 0.000 0.993 124 S CB -0.284 62.929 63.200 0.022 0.000 0.859 124 S HN 0.493 nan 8.310 nan 0.000 0.453 125 L N 0.983 122.254 121.223 0.080 0.000 2.046 125 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 125 L C 2.458 179.300 176.870 -0.048 0.000 1.077 125 L CA 1.052 55.921 54.840 0.048 0.000 0.747 125 L CB -0.536 41.483 42.059 -0.065 0.000 0.896 125 L HN 0.332 nan 8.230 nan 0.000 0.432 126 L N -0.412 120.754 121.223 -0.094 0.000 2.042 126 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 126 L C 2.597 179.384 176.870 -0.137 0.000 1.076 126 L CA 1.615 56.355 54.840 -0.166 0.000 0.749 126 L CB -0.345 41.604 42.059 -0.183 0.000 0.893 126 L HN 0.352 nan 8.230 nan 0.000 0.432 127 E N -0.414 119.755 120.200 -0.051 0.000 2.086 127 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 127 E C 1.583 178.184 176.600 0.002 0.000 0.975 127 E CA 0.713 57.105 56.400 -0.014 0.000 0.813 127 E CB 0.326 30.064 29.700 0.063 0.000 0.768 127 E HN 0.449 nan 8.360 nan 0.000 0.457 128 N N -0.227 118.502 118.700 0.048 0.000 2.282 128 N HA 0.100 4.840 4.740 -0.000 0.000 0.185 128 N C 0.752 176.316 175.510 0.090 0.000 1.099 128 N CA 0.765 53.863 53.050 0.079 0.000 0.878 128 N CB 1.174 39.742 38.487 0.135 0.000 0.993 128 N HN 0.217 nan 8.380 nan 0.000 0.481 129 G N 1.128 109.979 108.800 0.085 0.000 2.601 129 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 129 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 129 G C -0.491 174.551 174.900 0.236 0.000 1.289 129 G CA 0.115 45.299 45.100 0.141 0.000 0.920 129 G HN 0.383 nan 8.290 nan 0.000 0.571 130 S N -0.956 114.904 115.700 0.267 0.000 2.756 130 S HA 0.496 4.966 4.470 -0.000 0.000 0.303 130 S C 0.853 175.518 174.600 0.108 0.000 1.135 130 S CA 0.813 59.135 58.200 0.203 0.000 1.066 130 S CB 1.460 64.797 63.200 0.228 0.000 1.008 130 S HN 1.001 nan 8.310 nan 0.000 0.482 131 Q N 2.936 122.783 119.800 0.077 0.000 2.112 131 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 131 Q C 1.529 177.546 176.000 0.028 0.000 0.987 131 Q CA 2.055 57.888 55.803 0.050 0.000 0.858 131 Q CB -0.113 28.646 28.738 0.035 0.000 0.905 131 Q HN 0.884 nan 8.270 nan 0.000 0.420 132 E N -0.418 119.775 120.200 -0.011 0.000 2.077 132 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 132 E C 1.901 178.487 176.600 -0.024 0.000 0.989 132 E CA 1.058 57.435 56.400 -0.039 0.000 0.800 132 E CB 0.152 29.777 29.700 -0.125 0.000 0.746 132 E HN 0.404 nan 8.360 nan 0.000 0.452 133 E N 0.173 120.334 120.200 -0.066 0.000 2.208 133 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 133 E C 2.066 178.700 176.600 0.057 0.000 0.988 133 E CA 0.380 56.721 56.400 -0.098 0.000 0.828 133 E CB -0.081 29.373 29.700 -0.409 0.000 0.763 133 E HN 0.213 nan 8.360 nan 0.000 0.478 134 R N 0.771 121.318 120.500 0.079 0.000 2.073 134 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 134 R C 2.251 178.612 176.300 0.103 0.000 1.134 134 R CA 1.362 57.524 56.100 0.104 0.000 0.952 134 R CB -0.101 30.253 30.300 0.091 0.000 0.850 134 R HN 0.241 nan 8.270 nan 0.000 0.433 135 E N -0.502 119.754 120.200 0.093 0.000 2.047 135 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 135 E C 1.774 178.451 176.600 0.128 0.000 0.987 135 E CA 1.097 57.548 56.400 0.086 0.000 0.799 135 E CB -0.208 29.530 29.700 0.064 0.000 0.752 135 E HN 0.312 nan 8.360 nan 0.000 0.449 136 Y N 1.407 121.728 120.300 0.035 0.000 2.114 136 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 136 Y C 2.294 178.270 175.900 0.127 0.000 1.165 136 Y CA 1.769 59.911 58.100 0.070 0.000 1.148 136 Y CB -0.352 38.072 38.460 -0.059 0.000 0.972 136 Y HN 0.026 nan 8.280 nan 0.000 0.504 137 A N -0.040 122.932 122.820 0.253 0.000 1.908 137 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 137 A C 2.247 179.895 177.584 0.107 0.000 1.181 137 A CA 2.155 54.305 52.037 0.189 0.000 0.627 137 A CB -0.783 18.322 19.000 0.175 0.000 0.818 137 A HN 0.551 nan 8.150 nan 0.000 0.445 138 K N -0.431 120.018 120.400 0.081 0.000 2.031 138 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 138 K C 2.061 178.656 176.600 -0.007 0.000 1.049 138 K CA 1.221 57.532 56.287 0.039 0.000 0.939 138 K CB -0.361 32.159 32.500 0.034 0.000 0.717 138 K HN 0.305 nan 8.250 nan 0.000 0.438 139 A N 0.111 122.915 122.820 -0.027 0.000 2.019 139 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 139 A C 1.061 178.457 177.584 -0.314 0.000 1.164 139 A CA 1.545 53.487 52.037 -0.157 0.000 0.644 139 A CB -0.585 18.305 19.000 -0.184 0.000 0.805 139 A HN 0.505 nan 8.150 nan 0.000 0.449 140 H N -2.183 116.748 119.070 -0.231 0.000 2.594 140 H HA 0.192 4.748 4.556 -0.000 0.000 0.279 140 H C 0.422 175.698 175.328 -0.086 0.000 1.042 140 H CA 0.270 56.192 56.048 -0.210 0.000 1.177 140 H CB 0.225 29.759 29.762 -0.381 0.000 1.524 140 H HN 0.505 nan 8.280 nan 0.000 0.537 141 N N 0.510 119.231 118.700 0.035 0.000 2.756 141 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 141 N C -0.790 174.771 175.510 0.084 0.000 1.062 141 N CA 0.808 53.885 53.050 0.046 0.000 0.696 141 N CB -1.257 37.244 38.487 0.023 0.000 0.946 141 N HN 0.277 nan 8.380 nan 0.000 0.548 142 V N -2.378 117.604 119.914 0.113 0.000 2.960 142 V HA 0.905 5.025 4.120 -0.000 0.000 0.315 142 V C 0.899 177.085 176.094 0.154 0.000 1.087 142 V CA -0.184 62.201 62.300 0.142 0.000 0.982 142 V CB 1.658 33.585 31.823 0.172 0.000 1.039 142 V HN 0.451 nan 8.190 nan 0.000 0.437 143 S N 2.531 118.335 115.700 0.173 0.000 2.606 143 S HA 0.639 5.109 4.470 -0.000 0.000 0.257 143 S C -0.484 174.239 174.600 0.204 0.000 1.327 143 S CA -0.305 58.002 58.200 0.179 0.000 0.984 143 S CB 0.959 64.274 63.200 0.192 0.000 0.941 143 S HN 1.408 nan 8.310 nan 0.000 0.576 144 L N 1.380 122.725 121.223 0.203 0.000 2.470 144 L HA 0.492 4.832 4.340 -0.000 0.000 0.268 144 L C -0.056 176.949 176.870 0.226 0.000 0.964 144 L CA -0.141 54.841 54.840 0.236 0.000 0.839 144 L CB 2.074 44.258 42.059 0.210 0.000 1.276 144 L HN 1.020 nan 8.230 nan 0.000 0.403 145 S N 4.523 120.382 115.700 0.265 0.000 2.549 145 S HA 0.316 4.786 4.470 -0.000 0.000 0.283 145 S C -1.836 172.750 174.600 -0.023 0.000 1.320 145 S CA -0.546 57.704 58.200 0.083 0.000 1.058 145 S CB 0.795 63.909 63.200 -0.144 0.000 0.882 145 S HN 0.634 nan 8.310 nan 0.000 0.498 146 P HA -0.092 nan 4.420 nan 0.000 0.221 146 P C 1.449 178.670 177.300 -0.131 0.000 1.145 146 P CA 0.332 63.459 63.100 0.044 0.000 0.795 146 P CB -0.018 31.770 31.700 0.146 0.000 0.775 147 L N -1.457 119.407 121.223 -0.598 0.000 2.079 147 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 147 L C 1.594 178.120 176.870 -0.574 0.000 1.081 147 L CA 1.965 56.226 54.840 -0.965 0.000 0.752 147 L CB -1.220 39.896 42.059 -1.571 0.000 0.896 147 L HN -0.113 nan 8.230 nan 0.000 0.433 148 F N -0.683 119.191 119.950 -0.127 0.000 2.765 148 F HA 0.135 4.662 4.527 -0.000 0.000 0.302 148 F C 2.188 177.983 175.800 -0.009 0.000 1.111 148 F CA 0.043 58.015 58.000 -0.047 0.000 1.359 148 F CB -0.609 38.398 39.000 0.011 0.000 1.097 148 F HN 0.190 nan 8.300 nan 0.000 0.577 149 E N 0.327 120.584 120.200 0.095 0.000 2.112 149 E HA 0.225 4.575 4.350 -0.000 0.000 0.190 149 E C 1.306 177.893 176.600 -0.021 0.000 0.979 149 E CA 0.632 57.062 56.400 0.049 0.000 0.814 149 E CB -0.158 29.555 29.700 0.020 0.000 0.762 149 E HN 0.306 nan 8.360 nan 0.000 0.460 150 G N -0.926 107.831 108.800 -0.073 0.000 2.699 150 G HA2 0.042 4.002 3.960 -0.000 0.000 0.686 150 G HA3 0.042 4.002 3.960 -0.000 0.000 0.686 150 G C 0.493 175.187 174.900 -0.343 0.000 1.301 150 G CA -0.467 44.554 45.100 -0.131 0.000 0.816 150 G HN 0.684 nan 8.290 nan 0.000 0.595 151 G N -0.901 107.688 108.800 -0.351 0.000 2.131 151 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.223 151 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.223 151 G C 0.056 174.429 174.900 -0.877 0.000 0.990 151 G CA 1.072 45.873 45.100 -0.499 0.000 0.671 151 G HN 1.785 nan 8.290 nan 0.000 0.521 152 H N 0.434 119.096 119.070 -0.680 0.000 2.595 152 H HA 0.505 5.061 4.556 -0.000 0.000 0.313 152 H C -0.106 174.647 175.328 -0.959 0.000 1.023 152 H CA -0.823 54.606 56.048 -1.032 0.000 1.218 152 H CB 0.687 29.658 29.762 -1.319 0.000 1.403 152 H HN 0.343 nan 8.280 nan 0.000 0.477 153 H N 5.253 124.169 119.070 -0.258 0.000 2.498 153 H HA 0.026 4.582 4.556 0.000 0.000 0.239 153 H C 0.198 175.603 175.328 0.129 0.000 1.586 153 H CA -0.305 55.698 56.048 -0.074 0.000 1.164 153 H CB -0.183 29.583 29.762 0.006 0.000 1.597 153 H HN 0.657 nan 8.280 nan 0.000 0.516 154 F N 0.279 120.282 119.950 0.087 0.000 2.558 154 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 154 F C 1.165 176.957 175.800 -0.013 0.000 1.119 154 F CA 0.021 58.035 58.000 0.023 0.000 1.451 154 F CB -0.008 38.990 39.000 -0.003 0.000 1.091 154 F HN -0.009 nan 8.300 nan 0.000 0.563 155 V N 1.839 121.840 119.914 0.144 0.000 2.347 155 V HA 0.165 4.285 4.120 -0.000 0.000 0.280 155 V C 0.768 176.849 176.094 -0.021 0.000 1.021 155 V CA -0.519 61.801 62.300 0.033 0.000 0.847 155 V CB 1.812 33.637 31.823 0.004 0.000 0.990 155 V HN 0.006 nan 8.190 nan 0.000 0.444 156 L N 4.713 125.898 121.223 -0.064 0.000 2.249 156 L HA 0.293 4.632 4.340 -0.000 0.000 0.207 156 L C 1.012 177.911 176.870 0.048 0.000 1.090 156 L CA 1.438 56.266 54.840 -0.020 0.000 0.802 156 L CB 0.248 42.239 42.059 -0.114 0.000 0.947 156 L HN 0.856 nan 8.230 nan 0.000 0.453 157 S N -2.160 113.545 115.700 0.009 0.000 2.570 157 S HA 0.703 5.173 4.470 -0.000 0.000 0.270 157 S C -1.194 173.353 174.600 -0.088 0.000 1.149 157 S CA -0.708 57.487 58.200 -0.007 0.000 0.837 157 S CB 1.718 65.028 63.200 0.184 0.000 1.124 157 S HN -0.170 nan 8.310 nan 0.000 0.465 158 V N 1.853 121.635 119.914 -0.220 0.000 2.525 158 V HA 0.597 4.717 4.120 -0.000 0.000 0.299 158 V C -0.558 175.556 176.094 0.033 0.000 1.034 158 V CA -0.314 61.933 62.300 -0.088 0.000 0.863 158 V CB 1.871 33.612 31.823 -0.137 0.000 0.999 158 V HN 1.052 nan 8.190 nan 0.000 0.423 159 T N 3.533 118.176 114.554 0.148 0.000 2.779 159 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 159 T C 0.089 175.014 174.700 0.375 0.000 0.987 159 T CA -0.349 61.906 62.100 0.258 0.000 0.966 159 T CB 1.363 70.362 68.868 0.219 0.000 0.933 159 T HN 0.878 nan 8.240 nan 0.000 0.442 160 T N 1.265 116.120 114.554 0.503 0.000 2.855 160 T HA 0.786 5.136 4.350 -0.000 0.000 0.281 160 T C -0.416 174.570 174.700 0.478 0.000 1.007 160 T CA -0.848 61.543 62.100 0.485 0.000 1.009 160 T CB 0.609 69.815 68.868 0.564 0.000 0.983 160 T HN 0.465 nan 8.240 nan 0.000 0.455 161 I N 2.199 122.992 120.570 0.372 0.000 2.439 161 I HA 0.532 4.702 4.170 -0.000 0.000 0.283 161 I C 0.761 176.981 176.117 0.170 0.000 1.023 161 I CA -1.152 60.347 61.300 0.331 0.000 1.100 161 I CB 1.473 39.675 38.000 0.337 0.000 1.238 161 I HN 1.093 nan 8.210 nan 0.000 0.445 162 A N 3.518 126.420 122.820 0.136 0.000 2.832 162 A HA -0.165 4.155 4.320 -0.000 0.000 0.280 162 A C 0.499 178.079 177.584 -0.006 0.000 1.464 162 A CA 1.002 53.073 52.037 0.058 0.000 0.804 162 A CB -2.384 16.613 19.000 -0.005 0.000 1.020 162 A HN 0.672 nan 8.150 nan 0.000 0.563 163 T N 2.149 116.663 114.554 -0.065 0.000 2.869 163 T HA 0.492 4.841 4.350 -0.000 0.000 0.295 163 T C -2.094 172.435 174.700 -0.285 0.000 0.987 163 T CA -0.448 61.509 62.100 -0.237 0.000 1.109 163 T CB 1.154 69.742 68.868 -0.468 0.000 0.932 163 T HN 0.351 nan 8.240 nan 0.000 0.518 164 P HA 0.187 nan 4.420 nan 0.000 0.231 164 P C 0.626 177.840 177.300 -0.143 0.000 1.811 164 P CA -0.305 62.729 63.100 -0.111 0.000 1.051 164 P CB 0.006 31.707 31.700 0.002 0.000 1.951 165 H N 0.597 119.619 119.070 -0.080 0.000 2.456 165 H HA -0.053 4.503 4.556 -0.000 0.000 0.296 165 H C 0.404 175.678 175.328 -0.090 0.000 1.079 165 H CA 1.348 57.319 56.048 -0.128 0.000 1.322 165 H CB 0.089 29.684 29.762 -0.278 0.000 1.388 165 H HN 0.380 nan 8.280 nan 0.000 0.538 166 D N -0.384 120.044 120.400 0.046 0.000 2.462 166 D HA 0.266 4.906 4.640 -0.000 0.000 0.221 166 D C 1.075 177.472 176.300 0.162 0.000 1.173 166 D CA 0.573 54.631 54.000 0.097 0.000 0.831 166 D CB 0.990 41.866 40.800 0.125 0.000 1.001 166 D HN 0.429 nan 8.370 nan 0.000 0.499 167 G N 0.387 109.238 108.800 0.084 0.000 2.710 167 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.668 167 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.668 167 G C -0.429 174.556 174.900 0.141 0.000 1.320 167 G CA -0.342 44.807 45.100 0.081 0.000 0.860 167 G HN 0.217 nan 8.290 nan 0.000 0.538 168 T N -1.869 112.741 114.554 0.095 0.000 2.912 168 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 168 T C 1.646 176.378 174.700 0.054 0.000 1.052 168 T CA 1.105 63.279 62.100 0.124 0.000 0.996 168 T CB 1.260 70.177 68.868 0.082 0.000 1.070 168 T HN 2.001 nan 8.240 nan 0.000 0.465 169 T N 3.140 117.773 114.554 0.130 0.000 3.072 169 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 169 T C 2.044 176.733 174.700 -0.017 0.000 1.127 169 T CA 0.227 62.352 62.100 0.043 0.000 1.107 169 T CB -0.312 68.649 68.868 0.154 0.000 0.910 169 T HN 0.545 nan 8.240 nan 0.000 0.513 170 L N 0.825 122.042 121.223 -0.010 0.000 2.129 170 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 170 L C 2.443 178.987 176.870 -0.543 0.000 1.087 170 L CA 1.290 56.083 54.840 -0.078 0.000 0.757 170 L CB -0.429 41.664 42.059 0.056 0.000 0.896 170 L HN 0.252 nan 8.230 nan 0.000 0.434 171 V N -0.053 119.379 119.914 -0.803 0.000 2.913 171 V HA -0.199 3.921 4.120 -0.000 0.000 0.260 171 V C 1.795 177.378 176.094 -0.852 0.000 1.098 171 V CA 1.225 62.638 62.300 -1.478 0.000 1.121 171 V CB -0.622 30.649 31.823 -0.919 0.000 0.714 171 V HN 0.538 nan 8.190 nan 0.000 0.487 172 N N -0.842 117.526 118.700 -0.554 0.000 2.412 172 N HA 0.132 4.872 4.740 -0.000 0.000 0.184 172 N C 0.726 175.937 175.510 -0.499 0.000 1.101 172 N CA 0.097 52.885 53.050 -0.436 0.000 0.881 172 N CB 0.123 38.313 38.487 -0.495 0.000 0.969 172 N HN 0.417 nan 8.380 nan 0.000 0.459 173 M N 0.842 119.928 119.600 -0.857 0.000 2.250 173 M HA -0.054 4.426 4.480 -0.000 0.000 0.337 173 M C 1.602 177.674 176.300 -0.379 0.000 1.161 173 M CA -0.052 54.592 55.300 -1.095 0.000 1.088 173 M CB 1.220 33.254 32.600 -0.944 0.000 1.639 173 M HN -0.184 nan 8.290 nan 0.000 0.447 174 V N 1.520 121.284 119.914 -0.250 0.000 2.287 174 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 174 V C 0.966 177.047 176.094 -0.021 0.000 1.053 174 V CA 1.797 64.054 62.300 -0.072 0.000 1.027 174 V CB -0.405 31.407 31.823 -0.019 0.000 0.646 174 V HN 0.772 nan 8.190 nan 0.000 0.447 175 D N -1.112 119.273 120.400 -0.026 0.000 3.035 175 D HA 0.170 4.810 4.640 -0.000 0.000 0.290 175 D C 1.029 177.383 176.300 0.090 0.000 1.360 175 D CA -0.300 53.721 54.000 0.035 0.000 0.862 175 D CB 0.488 41.301 40.800 0.021 0.000 1.078 175 D HN 0.305 nan 8.370 nan 0.000 0.487 176 F N 2.093 122.017 119.950 -0.042 0.000 2.120 176 F HA -0.289 4.238 4.527 -0.000 0.000 0.300 176 F C 2.537 178.439 175.800 0.171 0.000 1.095 176 F CA 2.022 60.035 58.000 0.021 0.000 1.249 176 F CB -0.422 38.567 39.000 -0.018 0.000 0.995 176 F HN 0.099 nan 8.300 nan 0.000 0.480 177 T N -2.092 112.570 114.554 0.181 0.000 2.684 177 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 177 T C 1.777 176.460 174.700 -0.029 0.000 1.036 177 T CA 1.710 63.872 62.100 0.103 0.000 1.148 177 T CB -0.785 68.270 68.868 0.313 0.000 0.863 177 T HN 0.250 nan 8.240 nan 0.000 0.436 178 D N 1.003 121.409 120.400 0.010 0.000 2.117 178 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 178 D C 2.477 178.797 176.300 0.034 0.000 0.987 178 D CA 0.969 54.979 54.000 0.016 0.000 0.829 178 D CB -0.298 40.514 40.800 0.019 0.000 0.961 178 D HN 0.318 nan 8.370 nan 0.000 0.460 179 R N -0.349 120.165 120.500 0.024 0.000 2.115 179 R HA 0.017 4.357 4.340 -0.000 0.000 0.226 179 R C 2.022 178.326 176.300 0.005 0.000 1.100 179 R CA 0.288 56.443 56.100 0.091 0.000 0.980 179 R CB -0.670 29.692 30.300 0.104 0.000 0.875 179 R HN 0.161 nan 8.270 nan 0.000 0.445 180 F N -0.397 119.289 119.950 -0.440 0.000 2.171 180 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 180 F C 1.314 176.687 175.800 -0.711 0.000 1.090 180 F CA 1.411 58.981 58.000 -0.716 0.000 1.293 180 F CB -0.080 38.151 39.000 -1.282 0.000 1.013 180 F HN -0.049 nan 8.300 nan 0.000 0.486 181 F N 0.499 120.212 119.950 -0.395 0.000 2.367 181 F HA -0.116 4.411 4.527 0.000 0.000 0.298 181 F C 2.200 177.817 175.800 -0.304 0.000 1.094 181 F CA 1.091 58.797 58.000 -0.491 0.000 1.409 181 F CB -0.661 38.042 39.000 -0.496 0.000 1.064 181 F HN -0.079 nan 8.300 nan 0.000 0.528 182 D N 0.208 120.572 120.400 -0.060 0.000 2.117 182 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 182 D C 2.310 178.289 176.300 -0.536 0.000 0.987 182 D CA 0.910 54.857 54.000 -0.088 0.000 0.829 182 D CB -0.626 40.283 40.800 0.182 0.000 0.961 182 D HN 0.151 nan 8.370 nan 0.000 0.460 183 L N 1.201 121.989 121.223 -0.725 0.000 2.043 183 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 183 L C 2.027 178.563 176.870 -0.556 0.000 1.075 183 L CA 1.769 56.052 54.840 -0.929 0.000 0.752 183 L CB -0.654 41.062 42.059 -0.572 0.000 0.891 183 L HN -0.056 nan 8.230 nan 0.000 0.432 184 Q N -0.110 119.393 119.800 -0.495 0.000 2.084 184 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 184 Q C 2.271 178.255 176.000 -0.025 0.000 0.978 184 Q CA 1.707 57.381 55.803 -0.215 0.000 0.844 184 Q CB -0.283 28.248 28.738 -0.346 0.000 0.898 184 Q HN 0.602 nan 8.270 nan 0.000 0.426 185 K N 0.419 120.815 120.400 -0.007 0.000 2.097 185 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 185 K C 2.080 178.629 176.600 -0.085 0.000 1.049 185 K CA 1.147 57.467 56.287 0.056 0.000 0.933 185 K CB -0.124 32.431 32.500 0.091 0.000 0.717 185 K HN 0.135 nan 8.250 nan 0.000 0.442 186 A N 0.897 123.573 122.820 -0.240 0.000 1.898 186 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 186 A C 2.324 179.822 177.584 -0.143 0.000 1.181 186 A CA 1.172 53.078 52.037 -0.218 0.000 0.620 186 A CB -0.529 18.223 19.000 -0.415 0.000 0.819 186 A HN 0.066 nan 8.150 nan 0.000 0.442 187 V N 0.229 120.067 119.914 -0.127 0.000 2.490 187 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 187 V C 2.529 178.516 176.094 -0.179 0.000 1.061 187 V CA 1.781 64.044 62.300 -0.060 0.000 1.064 187 V CB -0.702 31.162 31.823 0.068 0.000 0.670 187 V HN 0.565 nan 8.190 nan 0.000 0.461 188 L N 0.029 121.141 121.223 -0.186 0.000 2.046 188 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 188 L C 2.651 179.369 176.870 -0.254 0.000 1.077 188 L CA 2.241 56.911 54.840 -0.282 0.000 0.747 188 L CB -0.565 41.372 42.059 -0.204 0.000 0.896 188 L HN 0.481 nan 8.230 nan 0.000 0.432 189 E N 0.604 120.707 120.200 -0.161 0.000 2.208 189 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 189 E C 2.121 178.606 176.600 -0.192 0.000 0.988 189 E CA 0.912 57.236 56.400 -0.125 0.000 0.828 189 E CB 0.065 29.731 29.700 -0.056 0.000 0.763 189 E HN 0.425 nan 8.360 nan 0.000 0.478 190 A N 1.208 123.894 122.820 -0.224 0.000 2.024 190 A HA -0.030 4.290 4.320 -0.000 0.000 0.220 190 A C 2.193 179.339 177.584 -0.730 0.000 1.164 190 A CA 1.537 53.392 52.037 -0.303 0.000 0.643 190 A CB -0.439 18.471 19.000 -0.150 0.000 0.806 190 A HN 0.367 nan 8.150 nan 0.000 0.451 191 A N -2.121 120.195 122.820 -0.840 0.000 2.415 191 A HA 0.552 4.872 4.320 -0.000 0.000 0.248 191 A C 1.288 178.596 177.584 -0.459 0.000 1.299 191 A CA 0.942 52.315 52.037 -1.107 0.000 0.899 191 A CB -0.915 17.550 19.000 -0.890 0.000 0.997 191 A HN 2.005 nan 8.150 nan 0.000 0.506 192 A N -1.853 120.787 122.820 -0.300 0.000 2.887 192 A HA -0.126 4.194 4.320 -0.000 0.000 0.257 192 A C 0.265 177.847 177.584 -0.004 0.000 1.372 192 A CA 0.855 52.828 52.037 -0.106 0.000 0.879 192 A CB -2.547 16.421 19.000 -0.053 0.000 1.082 192 A HN 0.948 nan 8.150 nan 0.000 0.703 193 V N 0.086 119.968 119.914 -0.053 0.000 2.427 193 V HA 0.681 4.801 4.120 -0.000 0.000 0.286 193 V C 0.876 177.058 176.094 0.147 0.000 1.034 193 V CA -0.149 62.196 62.300 0.075 0.000 0.893 193 V CB 1.395 33.136 31.823 -0.136 0.000 0.982 193 V HN 1.339 nan 8.190 nan 0.000 0.452 194 A N 3.479 126.491 122.820 0.321 0.000 2.286 194 A HA 0.565 4.885 4.320 -0.000 0.000 0.286 194 A C 1.100 178.847 177.584 0.273 0.000 1.097 194 A CA 0.243 52.406 52.037 0.209 0.000 0.821 194 A CB 0.834 19.915 19.000 0.136 0.000 1.076 194 A HN 1.123 nan 8.150 nan 0.000 0.490 195 S N -0.118 115.678 115.700 0.160 0.000 2.556 195 S HA -0.027 4.443 4.470 -0.000 0.000 0.216 195 S C 0.536 175.198 174.600 0.103 0.000 0.970 195 S CA 0.428 58.733 58.200 0.176 0.000 0.912 195 S CB -0.283 62.982 63.200 0.109 0.000 0.790 195 S HN 0.819 nan 8.310 nan 0.000 0.504 196 N N 1.026 119.754 118.700 0.047 0.000 2.273 196 N HA 0.198 4.938 4.740 -0.000 0.000 0.231 196 N C -0.594 174.861 175.510 -0.091 0.000 1.134 196 N CA -0.310 52.731 53.050 -0.015 0.000 0.856 196 N CB 0.355 38.834 38.487 -0.012 0.000 1.068 196 N HN 0.262 nan 8.380 nan 0.000 0.510 197 V N 2.130 121.947 119.914 -0.162 0.000 2.495 197 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 197 V C -2.125 173.677 176.094 -0.485 0.000 1.031 197 V CA -1.645 60.427 62.300 -0.380 0.000 0.871 197 V CB 2.386 33.822 31.823 -0.645 0.000 0.988 197 V HN 0.066 nan 8.190 nan 0.000 0.432 198 P HA 0.114 nan 4.420 nan 0.000 0.230 198 P C -0.656 176.487 177.300 -0.262 0.000 1.791 198 P CA -0.334 62.595 63.100 -0.285 0.000 1.020 198 P CB -0.515 31.061 31.700 -0.207 0.000 1.977 199 Y N 0.491 120.717 120.300 -0.124 0.000 2.805 199 Y HA -0.073 4.477 4.550 -0.000 0.000 0.331 199 Y C 2.259 178.107 175.900 -0.087 0.000 1.241 199 Y CA 0.813 58.875 58.100 -0.065 0.000 1.546 199 Y CB -0.304 38.148 38.460 -0.014 0.000 1.248 199 Y HN 0.163 nan 8.280 nan 0.000 0.559 200 T N 0.375 115.000 114.554 0.119 0.000 2.904 200 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 200 T C 0.695 175.432 174.700 0.061 0.000 1.059 200 T CA 1.064 63.194 62.100 0.051 0.000 1.137 200 T CB -0.155 68.736 68.868 0.038 0.000 0.879 200 T HN 0.615 nan 8.240 nan 0.000 0.467 201 S N 0.864 116.635 115.700 0.118 0.000 2.646 201 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 201 S C 0.912 175.559 174.600 0.078 0.000 1.222 201 S CA -0.949 57.312 58.200 0.102 0.000 1.014 201 S CB 1.668 64.960 63.200 0.152 0.000 0.991 201 S HN 0.215 nan 8.310 nan 0.000 0.533 202 Q N -0.106 119.732 119.800 0.063 0.000 2.030 202 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 202 Q C 1.957 178.014 176.000 0.096 0.000 0.986 202 Q CA 2.113 57.953 55.803 0.062 0.000 0.843 202 Q CB -0.467 28.322 28.738 0.085 0.000 0.904 202 Q HN 0.993 nan 8.270 nan 0.000 0.420 203 V N -2.140 117.789 119.914 0.025 0.000 0.449 203 V HA -0.310 3.810 4.120 -0.000 0.000 0.092 203 V C -0.728 175.326 176.094 -0.066 0.000 2.531 203 V CA 2.282 64.485 62.300 -0.162 0.000 3.708 203 V CB -0.839 30.774 31.823 -0.350 0.000 0.981 203 V HN 0.560 nan 8.190 nan 0.000 1.031 204 Y N 2.197 122.521 120.300 0.041 0.000 2.294 204 Y HA 0.653 5.203 4.550 -0.000 0.000 0.329 204 Y C -0.823 175.235 175.900 0.263 0.000 1.135 204 Y CA -1.391 56.712 58.100 0.004 0.000 1.213 204 Y CB 0.946 39.304 38.460 -0.170 0.000 1.141 204 Y HN 0.614 nan 8.280 nan 0.000 0.446 205 D N 4.198 124.822 120.400 0.374 0.000 2.274 205 D HA 0.191 4.831 4.640 -0.000 0.000 0.239 205 D C 0.325 176.771 176.300 0.242 0.000 1.104 205 D CA -0.162 54.031 54.000 0.321 0.000 0.840 205 D CB 0.592 41.543 40.800 0.251 0.000 1.100 205 D HN 0.381 nan 8.370 nan 0.000 0.477 206 F N 2.554 122.641 119.950 0.228 0.000 2.661 206 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 206 F C 1.425 177.390 175.800 0.275 0.000 1.137 206 F CA 0.248 58.388 58.000 0.232 0.000 1.454 206 F CB -0.212 38.945 39.000 0.260 0.000 1.103 206 F HN 0.429 nan 8.300 nan 0.000 0.577 207 K N 0.123 120.756 120.400 0.389 0.000 3.125 207 K HA -0.208 4.112 4.320 -0.000 0.000 0.268 207 K C 0.057 176.864 176.600 0.346 0.000 1.078 207 K CA 0.122 56.607 56.287 0.330 0.000 0.775 207 K CB -2.019 30.666 32.500 0.308 0.000 1.253 207 K HN 0.303 nan 8.250 nan 0.000 0.486 208 L N 0.410 121.855 121.223 0.371 0.000 2.783 208 L HA 0.040 4.380 4.340 -0.000 0.000 0.236 208 L C 1.368 178.422 176.870 0.307 0.000 1.225 208 L CA -0.266 54.802 54.840 0.379 0.000 1.026 208 L CB -0.068 42.242 42.059 0.417 0.000 1.314 208 L HN 0.264 nan 8.230 nan 0.000 0.489 209 D N 0.512 121.060 120.400 0.248 0.000 2.133 209 D HA -0.259 4.381 4.640 -0.000 0.000 0.195 209 D C 1.621 178.011 176.300 0.150 0.000 0.997 209 D CA 1.399 55.519 54.000 0.200 0.000 0.840 209 D CB 0.013 40.924 40.800 0.185 0.000 0.947 209 D HN 0.494 nan 8.370 nan 0.000 0.452 210 Q N 0.111 119.940 119.800 0.048 0.000 2.152 210 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 210 Q C 1.517 177.401 176.000 -0.193 0.000 0.985 210 Q CA 1.291 56.983 55.803 -0.187 0.000 0.863 210 Q CB -0.742 27.437 28.738 -0.932 0.000 0.904 210 Q HN 0.540 nan 8.270 nan 0.000 0.422 211 W N -0.257 121.062 121.300 0.033 0.000 3.278 211 W HA 0.391 5.051 4.660 -0.000 0.000 0.308 211 W C 0.796 177.374 176.519 0.097 0.000 1.253 211 W CA 0.076 57.465 57.345 0.074 0.000 1.759 211 W CB 0.469 29.965 29.460 0.060 0.000 1.093 211 W HN 0.280 nan 8.180 nan 0.000 0.648 212 G N 1.474 110.443 108.800 0.281 0.000 2.198 212 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 212 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 212 G C -0.280 174.757 174.900 0.227 0.000 1.025 212 G CA -0.072 45.161 45.100 0.222 0.000 0.769 212 G HN 0.214 nan 8.290 nan 0.000 0.507 213 L N -0.494 120.892 121.223 0.272 0.000 2.329 213 L HA 0.898 5.238 4.340 -0.000 0.000 0.279 213 L C 0.587 177.639 176.870 0.304 0.000 1.014 213 L CA -1.143 53.856 54.840 0.266 0.000 0.814 213 L CB 1.910 44.115 42.059 0.243 0.000 1.257 213 L HN 0.527 nan 8.230 nan 0.000 0.424 214 R N 1.377 122.059 120.500 0.303 0.000 2.634 214 R HA 0.466 4.806 4.340 -0.000 0.000 0.263 214 R C -1.291 175.043 176.300 0.056 0.000 1.060 214 R CA -1.039 55.187 56.100 0.210 0.000 0.898 214 R CB 1.469 31.843 30.300 0.123 0.000 1.253 214 R HN 0.472 nan 8.270 nan 0.000 0.461 215 R N 1.695 121.930 120.500 -0.441 0.000 2.491 215 R HA 0.086 4.426 4.340 -0.000 0.000 0.283 215 R C -0.708 175.401 176.300 -0.318 0.000 1.072 215 R CA -0.073 55.537 56.100 -0.816 0.000 1.048 215 R CB 0.828 30.379 30.300 -1.247 0.000 0.983 215 R HN 0.648 nan 8.270 nan 0.000 0.450 216 Q N 4.928 124.598 119.800 -0.216 0.000 2.286 216 Q HA 0.227 4.567 4.340 -0.000 0.000 0.257 216 Q C -2.199 173.694 176.000 -0.177 0.000 0.941 216 Q CA -1.765 53.954 55.803 -0.140 0.000 0.912 216 Q CB 1.107 29.787 28.738 -0.097 0.000 1.192 216 Q HN 0.437 nan 8.270 nan 0.000 0.410 217 P HA -0.059 nan 4.420 nan 0.000 0.264 217 P C 0.528 177.752 177.300 -0.126 0.000 1.183 217 P CA 1.075 64.106 63.100 -0.115 0.000 0.763 217 P CB 0.517 32.179 31.700 -0.063 0.000 0.807 218 G N 1.417 110.134 108.800 -0.137 0.000 2.179 218 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 218 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 218 G C 0.113 174.888 174.900 -0.209 0.000 0.977 218 G CA -0.026 44.982 45.100 -0.153 0.000 0.641 218 G HN 0.641 nan 8.290 nan 0.000 0.533 219 E N 1.300 121.348 120.200 -0.253 0.000 2.197 219 E HA 0.562 4.912 4.350 -0.000 0.000 0.281 219 E C 1.082 177.493 176.600 -0.315 0.000 0.995 219 E CA 0.047 56.264 56.400 -0.306 0.000 0.808 219 E CB 0.676 30.202 29.700 -0.290 0.000 1.093 219 E HN 0.467 nan 8.360 nan 0.000 0.394 220 S N 3.184 118.738 115.700 -0.243 0.000 2.596 220 S HA 0.066 4.535 4.470 -0.000 0.000 0.260 220 S C 0.753 175.210 174.600 -0.238 0.000 1.336 220 S CA -0.431 57.641 58.200 -0.213 0.000 0.993 220 S CB 0.375 63.514 63.200 -0.102 0.000 0.923 220 S HN 0.559 nan 8.310 nan 0.000 0.567 221 F N 0.717 120.572 119.950 -0.158 0.000 2.259 221 F HA 0.041 4.568 4.527 0.000 0.000 0.298 221 F C 2.177 177.632 175.800 -0.575 0.000 1.088 221 F CA 0.994 58.721 58.000 -0.456 0.000 1.358 221 F CB -0.645 38.047 39.000 -0.513 0.000 1.040 221 F HN 0.533 nan 8.300 nan 0.000 0.505 222 D N -0.979 119.364 120.400 -0.095 0.000 2.106 222 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 222 D C 2.321 178.608 176.300 -0.022 0.000 0.997 222 D CA 1.531 55.508 54.000 -0.038 0.000 0.834 222 D CB -0.611 40.197 40.800 0.014 0.000 0.956 222 D HN 0.288 nan 8.370 nan 0.000 0.448 223 H N -0.687 118.331 119.070 -0.087 0.000 2.357 223 H HA -0.169 4.387 4.556 -0.000 0.000 0.301 223 H C 2.088 177.395 175.328 -0.036 0.000 1.082 223 H CA 1.202 57.211 56.048 -0.064 0.000 1.342 223 H CB -0.285 29.437 29.762 -0.066 0.000 1.389 223 H HN 0.148 nan 8.280 nan 0.000 0.511 224 Y N 0.996 121.284 120.300 -0.021 0.000 2.097 224 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 224 Y C 2.246 178.114 175.900 -0.054 0.000 1.152 224 Y CA 1.513 59.581 58.100 -0.054 0.000 1.136 224 Y CB -0.947 37.428 38.460 -0.142 0.000 0.975 224 Y HN 0.069 nan 8.280 nan 0.000 0.498 225 F N 0.611 120.415 119.950 -0.243 0.000 2.216 225 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 225 F C 2.388 177.745 175.800 -0.739 0.000 1.085 225 F CA 1.494 59.122 58.000 -0.620 0.000 1.326 225 F CB -1.301 37.465 39.000 -0.390 0.000 1.027 225 F HN 0.105 nan 8.300 nan 0.000 0.497 226 E N 0.165 120.192 120.200 -0.289 0.000 2.118 226 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 226 E C 2.283 178.660 176.600 -0.373 0.000 0.992 226 E CA 1.206 57.396 56.400 -0.350 0.000 0.804 226 E CB -0.099 29.423 29.700 -0.297 0.000 0.741 226 E HN 0.284 nan 8.360 nan 0.000 0.458 227 R N -0.345 119.956 120.500 -0.331 0.000 2.115 227 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 227 R C 2.342 178.441 176.300 -0.335 0.000 1.100 227 R CA 0.818 56.761 56.100 -0.263 0.000 0.980 227 R CB -0.229 29.992 30.300 -0.132 0.000 0.875 227 R HN 0.182 nan 8.270 nan 0.000 0.445 228 L N 0.937 121.852 121.223 -0.512 0.000 2.093 228 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 228 L C 2.088 178.677 176.870 -0.469 0.000 1.085 228 L CA 1.401 55.929 54.840 -0.519 0.000 0.755 228 L CB -0.403 41.267 42.059 -0.649 0.000 0.904 228 L HN 0.140 nan 8.230 nan 0.000 0.435 229 K N 0.272 120.231 120.400 -0.735 0.000 2.160 229 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 229 K C 1.744 178.240 176.600 -0.173 0.000 1.047 229 K CA 1.322 57.245 56.287 -0.607 0.000 0.930 229 K CB -0.112 32.017 32.500 -0.619 0.000 0.720 229 K HN 0.315 nan 8.250 nan 0.000 0.450 230 R N 0.612 121.003 120.500 -0.181 0.000 2.427 230 R HA 0.070 4.410 4.340 -0.000 0.000 0.262 230 R C 0.266 176.518 176.300 -0.081 0.000 0.943 230 R CA -0.140 55.905 56.100 -0.091 0.000 1.081 230 R CB 0.764 31.000 30.300 -0.108 0.000 1.166 230 R HN 0.085 nan 8.270 nan 0.000 0.534 231 S N -0.495 115.144 115.700 -0.101 0.000 2.722 231 S HA 0.372 4.842 4.470 -0.000 0.000 0.292 231 S C -2.053 172.425 174.600 -0.204 0.000 1.135 231 S CA -1.519 56.597 58.200 -0.140 0.000 1.003 231 S CB 1.869 64.969 63.200 -0.166 0.000 1.067 231 S HN -0.255 nan 8.310 nan 0.000 0.546 232 P HA -0.034 nan 4.420 nan 0.000 0.223 232 P C 1.120 177.962 177.300 -0.762 0.000 1.144 232 P CA 0.614 63.342 63.100 -0.620 0.000 0.783 232 P CB -0.258 30.800 31.700 -1.070 0.000 0.771 233 V N -2.962 116.559 119.914 -0.655 0.000 3.306 233 V HA -0.010 4.110 4.120 -0.000 0.000 0.264 233 V C 1.836 177.920 176.094 -0.017 0.000 1.149 233 V CA 0.829 62.884 62.300 -0.410 0.000 1.143 233 V CB -1.062 30.658 31.823 -0.172 0.000 0.767 233 V HN 0.321 nan 8.190 nan 0.000 0.476 234 W N 1.458 122.618 121.300 -0.232 0.000 2.907 234 W HA 0.008 4.668 4.660 -0.000 0.000 0.271 234 W C 1.892 178.331 176.519 -0.133 0.000 1.253 234 W CA 1.133 58.399 57.345 -0.132 0.000 1.501 234 W CB 0.679 30.090 29.460 -0.082 0.000 1.047 234 W HN 0.464 nan 8.180 nan 0.000 0.610 235 T N -2.616 111.852 114.554 -0.143 0.000 2.985 235 T HA 0.095 4.445 4.350 -0.000 0.000 0.254 235 T C 1.022 175.605 174.700 -0.194 0.000 1.021 235 T CA 0.485 62.482 62.100 -0.172 0.000 0.957 235 T CB -0.001 68.811 68.868 -0.093 0.000 1.047 235 T HN -0.034 nan 8.240 nan 0.000 0.511 236 S N 1.483 117.055 115.700 -0.215 0.000 2.707 236 S HA 0.390 4.860 4.470 -0.000 0.000 0.276 236 S C 1.494 175.985 174.600 -0.182 0.000 1.179 236 S CA 0.121 58.227 58.200 -0.158 0.000 0.992 236 S CB 1.105 64.249 63.200 -0.094 0.000 1.030 236 S HN 0.367 nan 8.310 nan 0.000 0.554 237 T N -2.784 111.645 114.554 -0.210 0.000 3.055 237 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 237 T C 0.509 175.073 174.700 -0.227 0.000 1.111 237 T CA 0.926 62.779 62.100 -0.411 0.000 1.118 237 T CB -0.655 67.856 68.868 -0.596 0.000 0.909 237 T HN 0.616 nan 8.240 nan 0.000 0.501 238 D N 3.013 123.317 120.400 -0.160 0.000 2.934 238 D HA 0.208 4.848 4.640 -0.000 0.000 0.237 238 D C -0.023 176.355 176.300 0.131 0.000 1.158 238 D CA -0.023 53.906 54.000 -0.119 0.000 0.971 238 D CB -0.566 40.052 40.800 -0.304 0.000 1.123 238 D HN 0.640 nan 8.370 nan 0.000 0.467 239 T N -3.810 110.817 114.554 0.122 0.000 2.843 239 T HA 0.598 4.948 4.350 -0.000 0.000 0.302 239 T C 1.173 175.959 174.700 0.144 0.000 1.232 239 T CA -0.413 61.764 62.100 0.128 0.000 1.009 239 T CB 1.227 70.082 68.868 -0.022 0.000 1.254 239 T HN -0.146 nan 8.240 nan 0.000 0.504 240 A N 0.804 123.714 122.820 0.151 0.000 1.902 240 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 240 A C 2.326 179.916 177.584 0.010 0.000 1.181 240 A CA 1.963 54.088 52.037 0.146 0.000 0.623 240 A CB -0.904 18.238 19.000 0.237 0.000 0.818 240 A HN 0.946 nan 8.150 nan 0.000 0.443 241 R N -1.915 118.486 120.500 -0.166 0.000 2.091 241 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 241 R C 2.056 178.231 176.300 -0.207 0.000 1.136 241 R CA 2.174 58.049 56.100 -0.375 0.000 0.959 241 R CB -0.542 29.193 30.300 -0.942 0.000 0.856 241 R HN 0.610 nan 8.270 nan 0.000 0.437 242 Y N 1.399 121.563 120.300 -0.227 0.000 2.263 242 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 242 Y C 1.424 177.288 175.900 -0.060 0.000 1.130 242 Y CA 1.776 59.787 58.100 -0.148 0.000 1.179 242 Y CB -0.015 38.378 38.460 -0.112 0.000 0.998 242 Y HN 0.144 nan 8.280 nan 0.000 0.532 243 D N 0.348 120.715 120.400 -0.054 0.000 2.312 243 D HA -0.083 4.557 4.640 -0.000 0.000 0.211 243 D C 1.858 178.097 176.300 -0.101 0.000 0.964 243 D CA 1.219 55.168 54.000 -0.086 0.000 0.877 243 D CB -0.217 40.647 40.800 0.107 0.000 0.924 243 D HN 0.484 nan 8.370 nan 0.000 0.515 244 L N -0.742 120.431 121.223 -0.084 0.000 2.558 244 L HA 0.198 4.538 4.340 -0.000 0.000 0.225 244 L C 0.914 177.713 176.870 -0.120 0.000 1.128 244 L CA -0.333 54.478 54.840 -0.047 0.000 0.868 244 L CB -1.395 40.692 42.059 0.046 0.000 1.006 244 L HN -0.178 nan 8.230 nan 0.000 0.454 245 S N -1.014 114.552 115.700 -0.224 0.000 2.600 245 S HA 0.328 4.798 4.470 -0.000 0.000 0.265 245 S C 1.357 175.851 174.600 -0.177 0.000 1.325 245 S CA -0.061 57.996 58.200 -0.238 0.000 1.002 245 S CB 1.428 64.446 63.200 -0.302 0.000 0.921 245 S HN 0.005 nan 8.310 nan 0.000 0.554 246 V N 2.157 121.997 119.914 -0.122 0.000 2.261 246 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 246 V C 3.001 179.044 176.094 -0.084 0.000 1.047 246 V CA 2.508 64.774 62.300 -0.057 0.000 1.015 246 V CB -1.418 30.356 31.823 -0.083 0.000 0.642 246 V HN 1.085 nan 8.190 nan 0.000 0.446 247 S N 0.408 116.034 115.700 -0.124 0.000 2.387 247 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 247 S C 2.099 176.588 174.600 -0.185 0.000 1.026 247 S CA 1.246 59.386 58.200 -0.100 0.000 0.972 247 S CB -0.819 62.351 63.200 -0.050 0.000 0.814 247 S HN 0.537 nan 8.310 nan 0.000 0.477 248 G N 1.587 110.112 108.800 -0.459 0.000 2.418 248 G HA2 0.065 4.025 3.960 -0.000 0.000 0.217 248 G HA3 0.065 4.025 3.960 -0.000 0.000 0.217 248 G C 1.669 176.402 174.900 -0.278 0.000 1.158 248 G CA 0.800 45.430 45.100 -0.782 0.000 0.771 248 G HN 0.774 nan 8.290 nan 0.000 0.545 249 A N 0.668 123.380 122.820 -0.180 0.000 1.930 249 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 249 A C 2.140 179.721 177.584 -0.005 0.000 1.175 249 A CA 1.965 53.970 52.037 -0.054 0.000 0.627 249 A CB -0.428 18.561 19.000 -0.020 0.000 0.815 249 A HN 0.496 nan 8.150 nan 0.000 0.443 250 E N 0.084 120.283 120.200 -0.002 0.000 2.077 250 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 250 E C 1.913 178.552 176.600 0.065 0.000 0.989 250 E CA 1.436 57.855 56.400 0.031 0.000 0.800 250 E CB -0.120 29.598 29.700 0.031 0.000 0.746 250 E HN 0.612 nan 8.360 nan 0.000 0.452 251 K N 0.456 120.905 120.400 0.082 0.000 2.057 251 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 251 K C 2.353 179.113 176.600 0.266 0.000 1.049 251 K CA 1.244 57.641 56.287 0.182 0.000 0.931 251 K CB -0.227 32.411 32.500 0.230 0.000 0.714 251 K HN 0.230 nan 8.250 nan 0.000 0.440 252 L N 1.393 122.728 121.223 0.187 0.000 2.046 252 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 252 L C 1.516 178.334 176.870 -0.086 0.000 1.077 252 L CA 1.455 56.353 54.840 0.098 0.000 0.747 252 L CB -0.202 41.898 42.059 0.068 0.000 0.896 252 L HN 0.186 nan 8.230 nan 0.000 0.432 253 N N -0.046 118.648 118.700 -0.010 0.000 2.381 253 N HA -0.187 4.553 4.740 -0.000 0.000 0.182 253 N C 1.709 177.227 175.510 0.014 0.000 1.025 253 N CA 0.961 53.991 53.050 -0.033 0.000 0.888 253 N CB -0.125 38.355 38.487 -0.011 0.000 0.965 253 N HN 0.546 nan 8.380 nan 0.000 0.438 254 Q N -0.975 118.887 119.800 0.103 0.000 2.297 254 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 254 Q C 1.387 177.539 176.000 0.253 0.000 0.962 254 Q CA 0.796 56.694 55.803 0.159 0.000 0.879 254 Q CB 0.044 28.892 28.738 0.182 0.000 0.947 254 Q HN 0.656 nan 8.270 nan 0.000 0.462 255 W N -2.207 119.146 121.300 0.088 0.000 2.773 255 W HA 0.347 5.007 4.660 0.000 0.000 0.297 255 W C -0.486 176.101 176.519 0.113 0.000 1.050 255 W CA -0.117 57.288 57.345 0.099 0.000 1.467 255 W CB 0.307 29.835 29.460 0.114 0.000 0.977 255 W HN -0.317 nan 8.180 nan 0.000 0.573 256 V N 4.349 123.920 119.914 -0.571 0.000 2.339 256 V HA 0.172 4.292 4.120 -0.000 0.000 0.261 256 V C -0.035 175.960 176.094 -0.165 0.000 1.058 256 V CA 0.217 62.207 62.300 -0.517 0.000 0.897 256 V CB 0.325 31.744 31.823 -0.674 0.000 1.052 256 V HN 0.018 nan 8.190 nan 0.000 0.480 257 Q N 2.523 122.293 119.800 -0.050 0.000 2.193 257 Q HA 0.736 5.076 4.340 -0.000 0.000 0.246 257 Q C 0.199 176.180 176.000 -0.033 0.000 0.959 257 Q CA -0.657 55.137 55.803 -0.015 0.000 0.904 257 Q CB 1.743 30.496 28.738 0.025 0.000 1.238 257 Q HN 0.816 nan 8.270 nan 0.000 0.469 258 A N 1.313 124.076 122.820 -0.095 0.000 2.454 258 A HA 0.233 4.553 4.320 -0.000 0.000 0.260 258 A C 0.013 177.568 177.584 -0.049 0.000 1.106 258 A CA -0.076 51.792 52.037 -0.283 0.000 0.780 258 A CB 0.307 19.034 19.000 -0.455 0.000 1.044 258 A HN 0.535 nan 8.150 nan 0.000 0.498 259 S N 3.610 119.389 115.700 0.132 0.000 2.545 259 S HA 0.395 4.865 4.470 -0.000 0.000 0.275 259 S C -1.308 173.334 174.600 0.070 0.000 1.299 259 S CA -1.289 56.978 58.200 0.111 0.000 1.048 259 S CB 0.614 63.894 63.200 0.132 0.000 0.938 259 S HN 0.505 nan 8.310 nan 0.000 0.496 260 P HA -0.047 nan 4.420 nan 0.000 0.221 260 P C 0.232 177.471 177.300 -0.101 0.000 1.145 260 P CA 0.997 64.067 63.100 -0.049 0.000 0.795 260 P CB -0.057 31.612 31.700 -0.051 0.000 0.775 261 N N -1.114 117.529 118.700 -0.096 0.000 2.268 261 N HA 0.060 4.800 4.740 -0.000 0.000 0.204 261 N C 0.011 175.417 175.510 -0.174 0.000 1.124 261 N CA 0.468 53.429 53.050 -0.148 0.000 0.838 261 N CB 0.379 38.776 38.487 -0.150 0.000 0.994 261 N HN 0.107 nan 8.380 nan 0.000 0.489 262 T N 0.294 114.738 114.554 -0.183 0.000 2.876 262 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 262 T C -0.835 173.645 174.700 -0.367 0.000 1.014 262 T CA -0.422 61.516 62.100 -0.270 0.000 0.986 262 T CB 1.399 70.055 68.868 -0.353 0.000 1.021 262 T HN -0.071 nan 8.240 nan 0.000 0.458 263 Y N 1.566 121.682 120.300 -0.307 0.000 2.313 263 Y HA 0.452 5.002 4.550 -0.000 0.000 0.332 263 Y C -0.337 175.263 175.900 -0.500 0.000 1.071 263 Y CA -0.525 57.429 58.100 -0.242 0.000 1.169 263 Y CB 0.572 38.957 38.460 -0.125 0.000 1.192 263 Y HN 0.545 nan 8.280 nan 0.000 0.487 264 Y N 3.468 123.605 120.300 -0.272 0.000 2.352 264 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 264 Y C -0.886 174.855 175.900 -0.265 0.000 0.992 264 Y CA -0.971 56.795 58.100 -0.556 0.000 1.100 264 Y CB 1.067 38.570 38.460 -1.594 0.000 1.192 264 Y HN 0.360 nan 8.280 nan 0.000 0.458 265 L N 3.113 124.362 121.223 0.044 0.000 2.365 265 L HA 0.652 4.992 4.340 -0.000 0.000 0.273 265 L C -0.388 176.666 176.870 0.307 0.000 1.000 265 L CA -0.472 54.434 54.840 0.110 0.000 0.819 265 L CB 2.184 44.260 42.059 0.028 0.000 1.284 265 L HN 0.670 nan 8.230 nan 0.000 0.418 266 S N 1.362 117.207 115.700 0.241 0.000 2.513 266 S HA 0.818 5.288 4.470 -0.000 0.000 0.299 266 S C -0.931 173.658 174.600 -0.018 0.000 1.087 266 S CA -0.621 57.759 58.200 0.300 0.000 1.012 266 S CB 1.196 64.584 63.200 0.313 0.000 1.044 266 S HN 0.209 nan 8.310 nan 0.000 0.485 267 F N 1.224 121.309 119.950 0.226 0.000 2.467 267 F HA 0.570 5.097 4.527 -0.000 0.000 0.336 267 F C 0.579 176.488 175.800 0.182 0.000 1.123 267 F CA -0.411 57.717 58.000 0.213 0.000 0.964 267 F CB 2.347 41.467 39.000 0.201 0.000 1.136 267 F HN 0.595 nan 8.300 nan 0.000 0.447 268 S N 1.060 116.960 115.700 0.333 0.000 2.565 268 S HA 0.721 5.191 4.470 -0.000 0.000 0.290 268 S C -0.307 174.433 174.600 0.234 0.000 1.150 268 S CA -0.770 57.560 58.200 0.217 0.000 1.058 268 S CB 1.486 64.759 63.200 0.121 0.000 1.032 268 S HN 0.639 nan 8.310 nan 0.000 0.510 269 T N 0.117 114.756 114.554 0.143 0.000 2.893 269 T HA 0.810 5.160 4.350 -0.000 0.000 0.291 269 T C -1.128 173.614 174.700 0.070 0.000 1.028 269 T CA -1.022 61.141 62.100 0.104 0.000 0.995 269 T CB 1.644 70.550 68.868 0.062 0.000 1.051 269 T HN 0.627 nan 8.240 nan 0.000 0.470 270 E N 0.421 120.657 120.200 0.060 0.000 2.372 270 E HA 0.713 5.063 4.350 -0.000 0.000 0.279 270 E C -0.761 175.877 176.600 0.064 0.000 0.946 270 E CA -1.088 55.342 56.400 0.050 0.000 0.769 270 E CB 1.782 31.507 29.700 0.042 0.000 1.230 270 E HN 0.485 nan 8.360 nan 0.000 0.442 271 R N 0.542 121.089 120.500 0.079 0.000 2.470 271 R HA 0.316 4.656 4.340 -0.000 0.000 0.354 271 R C -1.340 175.041 176.300 0.135 0.000 1.058 271 R CA 0.526 56.685 56.100 0.099 0.000 1.183 271 R CB 0.474 30.822 30.300 0.080 0.000 1.398 271 R HN 0.871 nan 8.270 nan 0.000 0.679 272 T N -2.655 112.002 114.554 0.171 0.000 2.865 272 T HA 0.628 4.978 4.350 -0.000 0.000 0.294 272 T C -0.773 174.112 174.700 0.308 0.000 1.119 272 T CA -0.758 61.463 62.100 0.202 0.000 1.007 272 T CB 1.548 70.534 68.868 0.198 0.000 1.225 272 T HN 0.139 nan 8.240 nan 0.000 0.515 273 Y N -1.028 119.399 120.300 0.212 0.000 2.570 273 Y HA 0.801 5.351 4.550 -0.000 0.000 0.345 273 Y C -0.093 175.715 175.900 -0.152 0.000 1.014 273 Y CA -1.661 56.485 58.100 0.078 0.000 1.063 273 Y CB 1.380 39.869 38.460 0.049 0.000 1.272 273 Y HN 0.893 nan 8.280 nan 0.000 0.477 274 R N 1.357 121.734 120.500 -0.204 0.000 2.390 274 R HA 0.517 4.857 4.340 -0.000 0.000 0.291 274 R C 0.266 176.581 176.300 0.025 0.000 1.070 274 R CA -0.274 55.569 56.100 -0.427 0.000 1.014 274 R CB 0.589 30.705 30.300 -0.306 0.000 1.007 274 R HN 1.124 nan 8.270 nan 0.000 0.466 275 G N 1.903 110.764 108.800 0.102 0.000 2.483 275 G HA2 0.269 4.229 3.960 -0.000 0.000 0.248 275 G HA3 0.269 4.229 3.960 -0.000 0.000 0.248 275 G C 0.859 175.789 174.900 0.050 0.000 1.248 275 G CA 0.019 45.182 45.100 0.106 0.000 0.838 275 G HN 0.878 nan 8.290 nan 0.000 0.566 276 A N 1.651 124.479 122.820 0.013 0.000 1.852 276 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 276 A C 1.910 179.501 177.584 0.012 0.000 1.215 276 A CA 1.473 53.513 52.037 0.004 0.000 0.641 276 A CB -0.441 18.549 19.000 -0.015 0.000 0.838 276 A HN 0.620 nan 8.150 nan 0.000 0.450 277 L N -0.573 120.658 121.223 0.015 0.000 3.014 277 L HA 0.120 4.460 4.340 -0.000 0.000 0.263 277 L C 1.479 178.365 176.870 0.026 0.000 1.207 277 L CA 0.697 55.547 54.840 0.016 0.000 1.017 277 L CB 0.261 42.326 42.059 0.009 0.000 1.360 277 L HN 0.607 nan 8.230 nan 0.000 0.560 278 T N -5.091 109.493 114.554 0.050 0.000 3.022 278 T HA 0.225 4.575 4.350 -0.000 0.000 0.250 278 T C 1.636 176.355 174.700 0.031 0.000 1.060 278 T CA 0.622 62.754 62.100 0.052 0.000 1.013 278 T CB 0.896 69.826 68.868 0.104 0.000 0.982 278 T HN 0.334 nan 8.240 nan 0.000 0.508 279 G N 2.044 110.861 108.800 0.029 0.000 2.284 279 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.261 279 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.261 279 G C 0.137 175.051 174.900 0.023 0.000 0.997 279 G CA 0.122 45.229 45.100 0.012 0.000 0.621 279 G HN 0.619 nan 8.290 nan 0.000 0.534 280 N N 1.115 119.825 118.700 0.017 0.000 2.415 280 N HA 0.358 5.098 4.740 -0.000 0.000 0.248 280 N C 0.103 175.509 175.510 -0.172 0.000 1.271 280 N CA 0.327 53.323 53.050 -0.090 0.000 0.913 280 N CB 0.148 38.503 38.487 -0.220 0.000 1.129 280 N HN 0.463 nan 8.380 nan 0.000 0.444 281 H N 0.634 119.485 119.070 -0.366 0.000 2.499 281 H HA 0.351 4.907 4.556 -0.000 0.000 0.340 281 H C -0.749 174.153 175.328 -0.710 0.000 1.148 281 H CA -0.195 55.648 56.048 -0.342 0.000 1.215 281 H CB 0.996 30.655 29.762 -0.171 0.000 1.529 281 H HN 0.446 nan 8.280 nan 0.000 0.510 282 Y N 1.236 121.292 120.300 -0.406 0.000 2.477 282 Y HA 0.223 4.773 4.550 -0.000 0.000 0.347 282 Y C -2.241 173.431 175.900 -0.379 0.000 0.981 282 Y CA -2.605 55.201 58.100 -0.490 0.000 1.033 282 Y CB 1.874 39.821 38.460 -0.854 0.000 1.245 282 Y HN 0.455 nan 8.280 nan 0.000 0.455 283 P HA 0.077 nan 4.420 nan 0.000 0.276 283 P C -0.717 176.724 177.300 0.235 0.000 1.230 283 P CA -0.120 63.043 63.100 0.106 0.000 0.776 283 P CB 1.144 32.902 31.700 0.097 0.000 0.888 284 E N 1.293 121.645 120.200 0.255 0.000 2.390 284 E HA 0.135 4.485 4.350 -0.000 0.000 0.261 284 E C 0.193 176.898 176.600 0.174 0.000 1.076 284 E CA -0.816 55.748 56.400 0.273 0.000 0.905 284 E CB 0.342 30.169 29.700 0.211 0.000 0.984 284 E HN 0.360 nan 8.360 nan 0.000 0.427 285 L N 1.742 123.048 121.223 0.139 0.000 2.559 285 L HA 0.081 4.421 4.340 -0.000 0.000 0.282 285 L C 1.052 177.976 176.870 0.089 0.000 1.232 285 L CA 2.005 56.903 54.840 0.097 0.000 0.885 285 L CB -0.074 42.024 42.059 0.066 0.000 1.131 285 L HN 0.784 nan 8.230 nan 0.000 0.498 286 G N 3.275 112.124 108.800 0.081 0.000 2.308 286 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.221 286 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.221 286 G C 0.503 175.451 174.900 0.080 0.000 1.032 286 G CA 0.197 45.343 45.100 0.077 0.000 0.623 286 G HN 0.919 nan 8.290 nan 0.000 0.506 287 M N 2.598 122.251 119.600 0.089 0.000 2.250 287 M HA 0.292 4.772 4.480 -0.000 0.000 0.337 287 M C 0.992 177.349 176.300 0.095 0.000 1.161 287 M CA 0.402 55.757 55.300 0.091 0.000 1.088 287 M CB 0.076 32.736 32.600 0.099 0.000 1.639 287 M HN 0.617 nan 8.290 nan 0.000 0.447 288 N N 4.272 123.033 118.700 0.103 0.000 2.353 288 N HA 0.102 4.842 4.740 -0.000 0.000 0.248 288 N C 0.529 176.117 175.510 0.130 0.000 1.240 288 N CA 0.397 53.517 53.050 0.117 0.000 0.862 288 N CB 0.726 39.292 38.487 0.133 0.000 1.086 288 N HN 0.709 nan 8.380 nan 0.000 0.453 289 A N 2.681 125.578 122.820 0.129 0.000 1.902 289 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 289 A C 1.805 179.465 177.584 0.127 0.000 1.181 289 A CA 1.065 53.170 52.037 0.114 0.000 0.623 289 A CB -1.098 17.965 19.000 0.106 0.000 0.818 289 A HN 0.817 nan 8.150 nan 0.000 0.443 290 F N 1.285 121.264 119.950 0.049 0.000 2.065 290 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 290 F C 2.638 178.470 175.800 0.054 0.000 1.112 290 F CA 2.129 60.156 58.000 0.045 0.000 1.212 290 F CB -0.489 38.534 39.000 0.038 0.000 0.975 290 F HN 0.202 nan 8.300 nan 0.000 0.476 291 S N 0.274 116.076 115.700 0.171 0.000 2.359 291 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 291 S C 2.273 176.867 174.600 -0.011 0.000 1.035 291 S CA 1.200 59.449 58.200 0.081 0.000 1.018 291 S CB -0.944 62.357 63.200 0.168 0.000 0.876 291 S HN 0.568 nan 8.310 nan 0.000 0.448 292 A N 0.656 123.491 122.820 0.025 0.000 1.933 292 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 292 A C 2.271 179.847 177.584 -0.012 0.000 1.175 292 A CA 1.659 53.714 52.037 0.030 0.000 0.628 292 A CB -0.613 18.423 19.000 0.059 0.000 0.814 292 A HN 0.385 nan 8.150 nan 0.000 0.444 293 V N -1.262 118.607 119.914 -0.075 0.000 2.500 293 V HA -0.081 4.039 4.120 -0.000 0.000 0.243 293 V C 2.274 178.279 176.094 -0.149 0.000 1.039 293 V CA 1.647 63.893 62.300 -0.090 0.000 1.053 293 V CB -0.105 31.662 31.823 -0.094 0.000 0.695 293 V HN 0.319 nan 8.190 nan 0.000 0.463 294 V N -1.908 117.815 119.914 -0.319 0.000 3.125 294 V HA -0.013 4.107 4.120 -0.000 0.000 0.249 294 V C 1.879 177.857 176.094 -0.192 0.000 1.113 294 V CA 1.360 63.442 62.300 -0.364 0.000 1.106 294 V CB 0.452 31.736 31.823 -0.898 0.000 0.768 294 V HN 0.597 nan 8.190 nan 0.000 0.468 295 C N -0.538 118.688 119.300 -0.123 0.000 2.426 295 C HA 0.440 4.900 4.460 -0.000 0.000 0.436 295 C C 2.925 177.965 174.990 0.085 0.000 1.380 295 C CA 0.303 59.337 59.018 0.027 0.000 2.446 295 C CB -0.315 27.475 27.740 0.084 0.000 2.794 295 C HN 0.491 nan 8.230 nan 0.000 0.559 296 A N 2.318 125.167 122.820 0.048 0.000 1.940 296 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 296 A C -0.135 177.458 177.584 0.015 0.000 1.176 296 A CA 2.028 54.091 52.037 0.043 0.000 0.631 296 A CB -1.816 17.205 19.000 0.035 0.000 0.814 296 A HN 0.486 nan 8.150 nan 0.000 0.446 297 P HA -0.149 nan 4.420 nan 0.000 0.215 297 P C 1.459 178.760 177.300 0.002 0.000 1.153 297 P CA 1.008 64.093 63.100 -0.026 0.000 0.853 297 P CB -0.135 31.578 31.700 0.021 0.000 0.788 298 F N 0.071 120.000 119.950 -0.036 0.000 2.084 298 F HA -0.107 4.420 4.527 0.000 0.000 0.296 298 F C 2.040 177.848 175.800 0.013 0.000 1.111 298 F CA 1.302 59.297 58.000 -0.008 0.000 1.224 298 F CB -0.937 38.054 39.000 -0.015 0.000 0.991 298 F HN -0.295 nan 8.300 nan 0.000 0.471 299 L N 0.127 121.446 121.223 0.160 0.000 2.043 299 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 299 L C 2.471 179.320 176.870 -0.035 0.000 1.075 299 L CA 1.535 56.420 54.840 0.076 0.000 0.752 299 L CB -1.292 40.832 42.059 0.108 0.000 0.891 299 L HN 0.378 nan 8.230 nan 0.000 0.432 300 G N -2.049 106.701 108.800 -0.083 0.000 3.088 300 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.212 300 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.212 300 G C 1.203 175.991 174.900 -0.186 0.000 1.173 300 G CA 0.726 45.754 45.100 -0.120 0.000 0.779 300 G HN 0.491 nan 8.290 nan 0.000 0.540 301 S N -1.864 113.709 115.700 -0.212 0.000 2.744 301 S HA 0.231 4.701 4.470 -0.000 0.000 0.265 301 S C 0.098 174.552 174.600 -0.243 0.000 1.065 301 S CA -0.595 57.476 58.200 -0.215 0.000 1.191 301 S CB -0.109 62.966 63.200 -0.208 0.000 1.150 301 S HN 0.179 nan 8.310 nan 0.000 0.646 302 Y N 3.820 123.811 120.300 -0.515 0.000 2.402 302 Y HA 0.601 5.151 4.550 -0.000 0.000 0.333 302 Y C 0.149 175.857 175.900 -0.320 0.000 1.076 302 Y CA -0.479 57.271 58.100 -0.583 0.000 1.299 302 Y CB 0.465 38.302 38.460 -1.038 0.000 1.197 302 Y HN 0.135 nan 8.280 nan 0.000 0.517 303 R N 4.206 124.207 120.500 -0.832 0.000 2.803 303 R HA 0.380 4.720 4.340 -0.000 0.000 0.276 303 R C -1.301 174.472 176.300 -0.879 0.000 0.978 303 R CA -1.219 54.478 56.100 -0.672 0.000 0.939 303 R CB 1.520 31.599 30.300 -0.368 0.000 1.179 303 R HN 0.610 nan 8.270 nan 0.000 0.472 304 N N 2.153 120.493 118.700 -0.600 0.000 2.607 304 N HA 0.221 4.961 4.740 -0.000 0.000 0.271 304 N C -2.460 172.880 175.510 -0.283 0.000 1.142 304 N CA -2.030 50.765 53.050 -0.425 0.000 0.810 304 N CB 1.800 40.082 38.487 -0.341 0.000 1.306 304 N HN 0.169 nan 8.380 nan 0.000 0.536 305 P HA -0.068 nan 4.420 nan 0.000 0.216 305 P C 1.106 178.335 177.300 -0.118 0.000 1.150 305 P CA 1.357 64.369 63.100 -0.147 0.000 0.837 305 P CB 0.375 32.005 31.700 -0.116 0.000 0.786 306 T N -0.534 113.953 114.554 -0.113 0.000 2.803 306 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 306 T C 1.294 175.939 174.700 -0.091 0.000 1.052 306 T CA 1.047 63.096 62.100 -0.084 0.000 1.136 306 T CB -0.575 68.250 68.868 -0.072 0.000 0.864 306 T HN 0.113 nan 8.240 nan 0.000 0.467 307 L N 0.043 121.185 121.223 -0.134 0.000 2.769 307 L HA 0.342 4.682 4.340 -0.000 0.000 0.240 307 L C 1.655 178.415 176.870 -0.183 0.000 1.163 307 L CA -0.018 54.733 54.840 -0.147 0.000 0.962 307 L CB -0.042 41.905 42.059 -0.186 0.000 1.258 307 L HN 0.406 nan 8.230 nan 0.000 0.513 308 G N 1.237 109.944 108.800 -0.156 0.000 2.168 308 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 308 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 308 G C 0.283 175.033 174.900 -0.248 0.000 0.997 308 G CA -0.018 45.010 45.100 -0.121 0.000 0.708 308 G HN 0.376 nan 8.290 nan 0.000 0.520 309 I N 1.523 121.806 120.570 -0.479 0.000 2.311 309 I HA 0.243 4.413 4.170 -0.000 0.000 0.297 309 I C 0.250 176.162 176.117 -0.342 0.000 1.131 309 I CA -0.404 60.426 61.300 -0.784 0.000 1.289 309 I CB 0.255 37.748 38.000 -0.844 0.000 1.446 309 I HN -0.014 nan 8.210 nan 0.000 0.524 310 D N 2.567 122.912 120.400 -0.092 0.000 2.529 310 D HA 0.250 4.890 4.640 -0.000 0.000 0.273 310 D C 1.275 177.626 176.300 0.085 0.000 1.197 310 D CA -0.393 53.641 54.000 0.056 0.000 1.070 310 D CB 1.209 42.183 40.800 0.290 0.000 1.134 310 D HN 0.185 nan 8.370 nan 0.000 0.590 311 S N -0.952 114.730 115.700 -0.029 0.000 2.407 311 S HA -0.224 4.246 4.470 -0.000 0.000 0.235 311 S C 1.363 175.908 174.600 -0.092 0.000 1.036 311 S CA 1.391 59.528 58.200 -0.105 0.000 1.013 311 S CB -0.489 62.534 63.200 -0.294 0.000 0.820 311 S HN 0.412 nan 8.310 nan 0.000 0.476 312 H N -2.289 116.859 119.070 0.130 0.000 2.546 312 H HA 0.021 4.577 4.556 -0.000 0.000 0.277 312 H C 1.106 176.433 175.328 -0.002 0.000 1.004 312 H CA 0.757 56.841 56.048 0.060 0.000 1.231 312 H CB 0.012 29.801 29.762 0.045 0.000 1.382 312 H HN 0.432 nan 8.280 nan 0.000 0.580 313 W N 0.154 121.471 121.300 0.029 0.000 3.139 313 W HA 0.174 4.834 4.660 0.000 0.000 0.260 313 W C 1.123 177.599 176.519 -0.072 0.000 1.312 313 W CA 0.196 57.534 57.345 -0.011 0.000 1.606 313 W CB 0.193 29.650 29.460 -0.005 0.000 1.118 313 W HN 0.162 nan 8.180 nan 0.000 0.675 314 L N -0.429 120.832 121.223 0.063 0.000 2.209 314 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 314 L C 1.277 177.985 176.870 -0.270 0.000 1.094 314 L CA 0.581 55.402 54.840 -0.032 0.000 0.790 314 L CB -0.617 41.468 42.059 0.044 0.000 0.932 314 L HN -0.160 nan 8.230 nan 0.000 0.447 315 E N 1.978 121.806 120.200 -0.620 0.000 2.415 315 E HA 0.012 4.362 4.350 -0.000 0.000 0.263 315 E C -0.527 175.910 176.600 -0.273 0.000 0.995 315 E CA 0.084 56.022 56.400 -0.771 0.000 0.915 315 E CB 0.395 29.730 29.700 -0.608 0.000 0.951 315 E HN 0.437 nan 8.360 nan 0.000 0.449 316 N N 1.424 120.033 118.700 -0.152 0.000 2.934 316 N HA 0.143 4.883 4.740 -0.000 0.000 0.253 316 N C -1.218 174.300 175.510 0.013 0.000 1.466 316 N CA -0.657 52.367 53.050 -0.043 0.000 0.858 316 N CB 0.978 39.458 38.487 -0.010 0.000 1.459 316 N HN 0.288 nan 8.380 nan 0.000 0.532 317 D N -1.641 118.787 120.400 0.047 0.000 2.463 317 D HA 0.251 4.891 4.640 -0.000 0.000 0.224 317 D C 1.018 177.381 176.300 0.104 0.000 1.174 317 D CA 0.161 54.212 54.000 0.085 0.000 0.829 317 D CB -0.417 40.461 40.800 0.130 0.000 0.993 317 D HN 1.077 nan 8.370 nan 0.000 0.497 318 G N 0.201 109.047 108.800 0.077 0.000 2.217 318 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 318 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 318 G C 0.700 175.643 174.900 0.073 0.000 0.990 318 G CA 0.418 45.571 45.100 0.087 0.000 0.627 318 G HN 0.367 nan 8.290 nan 0.000 0.522 319 I N -0.879 119.688 120.570 -0.004 0.000 4.738 319 I HA 0.282 4.452 4.170 -0.000 0.000 0.315 319 I C 0.573 176.670 176.117 -0.034 0.000 1.214 319 I CA 0.569 61.829 61.300 -0.066 0.000 1.337 319 I CB 0.603 38.344 38.000 -0.432 0.000 1.433 319 I HN 0.016 nan 8.210 nan 0.000 0.472 320 V N 2.523 122.404 119.914 -0.056 0.000 2.555 320 V HA 0.336 4.456 4.120 -0.000 0.000 0.302 320 V C -0.536 175.571 176.094 0.020 0.000 1.038 320 V CA -0.849 61.458 62.300 0.010 0.000 0.887 320 V CB 1.807 33.638 31.823 0.013 0.000 0.991 320 V HN 0.277 nan 8.190 nan 0.000 0.434 321 N N 2.354 121.073 118.700 0.032 0.000 2.447 321 N HA 0.101 4.840 4.740 -0.000 0.000 0.263 321 N C 1.149 176.585 175.510 -0.123 0.000 1.226 321 N CA 0.127 53.164 53.050 -0.021 0.000 0.906 321 N CB 0.692 39.212 38.487 0.055 0.000 1.060 321 N HN 0.692 nan 8.380 nan 0.000 0.468 322 T N 1.383 115.862 114.554 -0.126 0.000 2.759 322 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 322 T C 1.670 176.260 174.700 -0.183 0.000 1.042 322 T CA 0.655 62.688 62.100 -0.112 0.000 1.140 322 T CB -0.235 68.577 68.868 -0.093 0.000 0.864 322 T HN 0.566 nan 8.240 nan 0.000 0.455 323 I N 0.816 121.198 120.570 -0.314 0.000 2.700 323 I HA -0.142 4.028 4.170 -0.000 0.000 0.261 323 I C 2.281 178.135 176.117 -0.439 0.000 1.219 323 I CA 0.854 61.908 61.300 -0.409 0.000 1.463 323 I CB -0.106 37.508 38.000 -0.645 0.000 1.092 323 I HN 0.161 nan 8.210 nan 0.000 0.452 324 S N 0.043 115.484 115.700 -0.431 0.000 2.561 324 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 324 S C 1.727 176.250 174.600 -0.129 0.000 0.977 324 S CA 0.538 58.551 58.200 -0.312 0.000 0.926 324 S CB -0.083 62.986 63.200 -0.217 0.000 0.769 324 S HN 0.469 nan 8.310 nan 0.000 0.533 325 M N 1.576 121.120 119.600 -0.093 0.000 2.501 325 M HA 0.112 4.592 4.480 -0.000 0.000 0.261 325 M C 1.552 177.903 176.300 0.085 0.000 1.129 325 M CA 0.305 55.617 55.300 0.020 0.000 1.126 325 M CB -0.204 32.412 32.600 0.027 0.000 1.359 325 M HN 0.315 nan 8.290 nan 0.000 0.471 326 N N 1.139 119.818 118.700 -0.035 0.000 2.494 326 N HA 0.088 4.828 4.740 -0.000 0.000 0.182 326 N C 0.525 175.879 175.510 -0.259 0.000 1.076 326 N CA 1.143 54.154 53.050 -0.066 0.000 0.908 326 N CB 0.111 38.557 38.487 -0.068 0.000 0.967 326 N HN 0.297 nan 8.380 nan 0.000 0.449 327 G N -0.820 107.705 108.800 -0.458 0.000 2.350 327 G HA2 0.158 4.118 3.960 -0.000 0.000 0.305 327 G HA3 0.158 4.118 3.960 -0.000 0.000 0.305 327 G C -3.477 170.916 174.900 -0.846 0.000 1.479 327 G CA -0.967 43.386 45.100 -1.244 0.000 0.949 327 G HN 0.024 nan 8.290 nan 0.000 0.651 328 P HA 0.221 nan 4.420 nan 0.000 0.267 328 P C -0.242 176.884 177.300 -0.289 0.000 1.205 328 P CA 0.274 63.116 63.100 -0.430 0.000 0.765 328 P CB 1.577 33.059 31.700 -0.365 0.000 0.828 329 K N 1.774 122.082 120.400 -0.153 0.000 2.585 329 K HA 0.148 4.468 4.320 -0.000 0.000 0.198 329 K C 0.561 177.145 176.600 -0.026 0.000 1.403 329 K CA -0.252 55.980 56.287 -0.092 0.000 1.021 329 K CB 0.202 32.648 32.500 -0.090 0.000 1.558 329 K HN 0.232 nan 8.250 nan 0.000 0.524 330 R N 1.445 121.954 120.500 0.014 0.000 2.404 330 R HA 0.100 4.440 4.340 -0.000 0.000 0.315 330 R C 0.660 176.977 176.300 0.027 0.000 1.032 330 R CA 0.837 56.965 56.100 0.047 0.000 0.992 330 R CB -0.143 30.214 30.300 0.095 0.000 0.959 330 R HN 0.664 nan 8.270 nan 0.000 0.428 331 G N 1.549 110.365 108.800 0.027 0.000 2.143 331 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 331 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 331 G C 0.128 175.042 174.900 0.023 0.000 0.991 331 G CA 0.658 45.778 45.100 0.033 0.000 0.689 331 G HN 0.638 nan 8.290 nan 0.000 0.522 332 S N -0.858 114.843 115.700 0.002 0.000 2.566 332 S HA 0.675 5.145 4.470 -0.000 0.000 0.298 332 S C 0.735 175.331 174.600 -0.008 0.000 1.083 332 S CA -0.512 57.681 58.200 -0.012 0.000 0.978 332 S CB 1.018 64.184 63.200 -0.057 0.000 1.073 332 S HN 0.177 nan 8.310 nan 0.000 0.491 333 N N 2.067 120.767 118.700 0.001 0.000 2.203 333 N HA 0.143 4.883 4.740 -0.000 0.000 0.207 333 N C -0.947 174.565 175.510 0.004 0.000 1.130 333 N CA -0.033 53.020 53.050 0.004 0.000 0.861 333 N CB 0.139 38.634 38.487 0.014 0.000 1.005 333 N HN 0.574 nan 8.380 nan 0.000 0.507 334 D N 1.156 121.557 120.400 0.000 0.000 2.423 334 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 334 D C 0.626 176.955 176.300 0.048 0.000 1.142 334 D CA 0.515 54.540 54.000 0.042 0.000 0.884 334 D CB 1.278 42.151 40.800 0.122 0.000 1.199 334 D HN -0.081 nan 8.370 nan 0.000 0.438 335 R N 1.421 121.971 120.500 0.083 0.000 2.349 335 R HA 0.544 4.884 4.340 -0.000 0.000 0.299 335 R C -0.488 175.894 176.300 0.137 0.000 1.027 335 R CA -0.551 55.591 56.100 0.070 0.000 0.958 335 R CB 0.664 30.992 30.300 0.046 0.000 1.047 335 R HN 0.399 nan 8.270 nan 0.000 0.468 336 I N 4.589 125.210 120.570 0.085 0.000 2.465 336 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 336 I C -0.699 175.464 176.117 0.076 0.000 1.014 336 I CA -1.011 60.356 61.300 0.112 0.000 1.093 336 I CB 2.041 40.052 38.000 0.019 0.000 1.267 336 I HN 0.319 nan 8.210 nan 0.000 0.431 337 V N 3.829 123.802 119.914 0.099 0.000 2.709 337 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 337 V C -2.813 173.331 176.094 0.082 0.000 1.062 337 V CA -2.535 59.807 62.300 0.071 0.000 0.901 337 V CB 1.555 33.418 31.823 0.066 0.000 1.003 337 V HN 0.413 nan 8.190 nan 0.000 0.425 338 P HA 0.113 nan 4.420 nan 0.000 0.266 338 P C -0.882 176.485 177.300 0.112 0.000 1.195 338 P CA 0.214 63.357 63.100 0.072 0.000 0.768 338 P CB 0.061 31.784 31.700 0.039 0.000 0.838 339 Y N 3.635 123.930 120.300 -0.009 0.000 2.620 339 Y HA 0.058 4.608 4.550 0.000 0.000 0.330 339 Y C 0.865 176.763 175.900 -0.004 0.000 1.186 339 Y CA -0.066 58.028 58.100 -0.010 0.000 1.467 339 Y CB 0.042 38.484 38.460 -0.030 0.000 1.262 339 Y HN 0.391 nan 8.280 nan 0.000 0.550 340 D N 2.863 122.987 120.400 -0.461 0.000 2.696 340 D HA 0.254 4.894 4.640 -0.000 0.000 0.269 340 D C 1.261 177.213 176.300 -0.580 0.000 1.319 340 D CA 0.208 53.958 54.000 -0.417 0.000 0.826 340 D CB -0.070 40.618 40.800 -0.187 0.000 1.086 340 D HN 0.834 nan 8.370 nan 0.000 0.481 341 G N -0.326 107.741 108.800 -1.221 0.000 2.258 341 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.233 341 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.233 341 G C 0.321 175.043 174.900 -0.297 0.000 1.006 341 G CA 0.267 44.945 45.100 -0.704 0.000 0.620 341 G HN 0.768 nan 8.290 nan 0.000 0.511 342 T N 0.802 115.236 114.554 -0.200 0.000 2.841 342 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 342 T C -0.180 174.612 174.700 0.155 0.000 0.991 342 T CA -0.609 61.509 62.100 0.029 0.000 0.966 342 T CB 0.988 69.857 68.868 0.002 0.000 0.962 342 T HN 0.476 nan 8.240 nan 0.000 0.438 343 L N 5.720 127.072 121.223 0.214 0.000 2.305 343 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 343 L C 0.437 177.498 176.870 0.317 0.000 1.085 343 L CA -0.651 54.339 54.840 0.249 0.000 0.813 343 L CB 0.939 43.065 42.059 0.112 0.000 1.157 343 L HN 0.576 nan 8.230 nan 0.000 0.436 344 K N 3.382 123.944 120.400 0.270 0.000 2.164 344 K HA 0.493 4.813 4.320 -0.000 0.000 0.258 344 K C -0.899 175.729 176.600 0.048 0.000 0.951 344 K CA -1.047 55.339 56.287 0.165 0.000 0.844 344 K CB 2.053 34.602 32.500 0.081 0.000 1.099 344 K HN 0.324 nan 8.250 nan 0.000 0.435 345 K N 0.237 120.496 120.400 -0.236 0.000 2.270 345 K HA 0.139 4.459 4.320 -0.000 0.000 0.276 345 K C 0.758 177.237 176.600 -0.202 0.000 1.023 345 K CA 1.052 57.046 56.287 -0.487 0.000 0.955 345 K CB 0.663 32.833 32.500 -0.551 0.000 0.975 345 K HN 0.907 nan 8.250 nan 0.000 0.471 346 G N 0.703 109.423 108.800 -0.132 0.000 2.162 346 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 346 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 346 G C -0.115 174.741 174.900 -0.074 0.000 0.976 346 G CA 0.513 45.585 45.100 -0.046 0.000 0.655 346 G HN 0.639 nan 8.290 nan 0.000 0.533 347 V N -4.848 115.023 119.914 -0.072 0.000 3.141 347 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 347 V C -0.366 175.632 176.094 -0.160 0.000 1.157 347 V CA -2.339 59.914 62.300 -0.078 0.000 1.041 347 V CB 1.352 33.184 31.823 0.015 0.000 1.071 347 V HN 0.366 nan 8.190 nan 0.000 0.441 348 W N 1.960 123.252 121.300 -0.013 0.000 2.387 348 W HA 0.479 5.139 4.660 -0.000 0.000 0.310 348 W C 0.482 177.020 176.519 0.032 0.000 1.181 348 W CA -0.170 57.180 57.345 0.009 0.000 1.333 348 W CB 0.438 29.842 29.460 -0.092 0.000 1.286 348 W HN 0.534 nan 8.180 nan 0.000 0.455 349 N N 3.715 122.530 118.700 0.192 0.000 2.439 349 N HA -0.044 4.696 4.740 -0.000 0.000 0.243 349 N C -0.664 174.901 175.510 0.092 0.000 1.088 349 N CA -0.028 53.108 53.050 0.144 0.000 0.940 349 N CB 0.820 39.377 38.487 0.116 0.000 1.180 349 N HN 0.384 nan 8.380 nan 0.000 0.505 350 D N 3.514 123.973 120.400 0.098 0.000 2.344 350 D HA 0.037 4.677 4.640 -0.000 0.000 0.253 350 D C 0.820 177.091 176.300 -0.048 0.000 1.255 350 D CA -0.256 53.762 54.000 0.030 0.000 0.894 350 D CB 0.700 41.529 40.800 0.047 0.000 1.067 350 D HN 0.249 nan 8.370 nan 0.000 0.492 351 M N 2.587 122.024 119.600 -0.272 0.000 2.628 351 M HA 0.266 4.746 4.480 -0.000 0.000 0.232 351 M C 1.024 177.257 176.300 -0.112 0.000 1.128 351 M CA 0.068 55.139 55.300 -0.382 0.000 1.040 351 M CB -1.030 30.909 32.600 -1.102 0.000 1.608 351 M HN 0.586 nan 8.290 nan 0.000 0.507 352 G N 0.245 109.038 108.800 -0.010 0.000 2.555 352 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 352 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 352 G C -0.914 174.100 174.900 0.190 0.000 1.275 352 G CA -1.080 44.066 45.100 0.077 0.000 0.871 352 G HN 0.150 nan 8.290 nan 0.000 0.603 353 T N 1.079 115.683 114.554 0.084 0.000 2.779 353 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 353 T C -0.963 173.750 174.700 0.022 0.000 0.987 353 T CA -0.081 62.096 62.100 0.128 0.000 0.966 353 T CB 1.060 69.958 68.868 0.051 0.000 0.933 353 T HN 0.472 nan 8.240 nan 0.000 0.442 354 Y N 1.966 122.320 120.300 0.089 0.000 2.409 354 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 354 Y C 1.078 176.961 175.900 -0.028 0.000 1.033 354 Y CA -1.177 56.948 58.100 0.041 0.000 1.094 354 Y CB 1.159 39.618 38.460 -0.001 0.000 1.210 354 Y HN 0.585 nan 8.280 nan 0.000 0.456 355 N N 3.011 121.759 118.700 0.080 0.000 3.178 355 N HA 0.284 5.024 4.740 -0.000 0.000 0.300 355 N C -1.624 173.873 175.510 -0.021 0.000 1.242 355 N CA 0.171 53.245 53.050 0.040 0.000 1.192 355 N CB -0.032 38.484 38.487 0.049 0.000 1.463 355 N HN 0.323 nan 8.380 nan 0.000 0.539 356 V N 1.304 121.170 119.914 -0.080 0.000 2.971 356 V HA 0.154 4.274 4.120 -0.000 0.000 0.309 356 V C -0.386 175.640 176.094 -0.113 0.000 1.130 356 V CA -1.012 61.162 62.300 -0.209 0.000 0.964 356 V CB 2.210 33.672 31.823 -0.602 0.000 1.029 356 V HN 0.492 nan 8.190 nan 0.000 0.427 357 D N 1.007 121.363 120.400 -0.073 0.000 2.423 357 D HA 0.171 4.811 4.640 -0.000 0.000 0.255 357 D C 1.058 177.370 176.300 0.019 0.000 1.174 357 D CA -0.049 53.960 54.000 0.015 0.000 1.008 357 D CB 0.598 41.436 40.800 0.064 0.000 1.101 357 D HN 0.587 nan 8.370 nan 0.000 0.516 358 H N -0.539 118.537 119.070 0.010 0.000 2.353 358 H HA -0.041 4.515 4.556 -0.000 0.000 0.298 358 H C 1.547 176.895 175.328 0.034 0.000 1.103 358 H CA 2.083 58.161 56.048 0.049 0.000 1.293 358 H CB -0.005 29.795 29.762 0.064 0.000 1.372 358 H HN 0.349 nan 8.280 nan 0.000 0.501 359 L N -0.562 120.695 121.223 0.056 0.000 2.416 359 L HA 0.043 4.383 4.340 -0.000 0.000 0.216 359 L C 2.085 178.870 176.870 -0.142 0.000 1.098 359 L CA 0.466 55.259 54.840 -0.078 0.000 0.840 359 L CB -0.108 41.960 42.059 0.014 0.000 0.981 359 L HN 0.297 nan 8.230 nan 0.000 0.462 360 E N 0.496 120.643 120.200 -0.088 0.000 2.204 360 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 360 E C 2.065 178.588 176.600 -0.127 0.000 0.989 360 E CA 1.011 57.367 56.400 -0.074 0.000 0.824 360 E CB 0.060 29.716 29.700 -0.072 0.000 0.756 360 E HN 0.424 nan 8.360 nan 0.000 0.477 361 I N 0.993 121.405 120.570 -0.265 0.000 2.928 361 I HA -0.097 4.073 4.170 -0.000 0.000 0.266 361 I C 1.674 177.678 176.117 -0.187 0.000 1.234 361 I CA 0.591 61.696 61.300 -0.325 0.000 1.483 361 I CB 0.299 38.028 38.000 -0.453 0.000 1.097 361 I HN 0.063 nan 8.210 nan 0.000 0.455 362 I N -2.963 117.359 120.570 -0.414 0.000 3.904 362 I HA 0.512 4.682 4.170 -0.000 0.000 0.333 362 I C 1.421 177.307 176.117 -0.385 0.000 1.361 362 I CA 0.372 61.344 61.300 -0.547 0.000 1.116 362 I CB -0.173 37.077 38.000 -1.250 0.000 1.028 362 I HN 0.142 nan 8.210 nan 0.000 0.398 363 G N 1.487 110.184 108.800 -0.172 0.000 2.184 363 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 363 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 363 G C 0.745 175.578 174.900 -0.111 0.000 0.975 363 G CA 0.499 45.545 45.100 -0.089 0.000 0.642 363 G HN 0.291 nan 8.290 nan 0.000 0.536 364 V N 0.191 119.996 119.914 -0.181 0.000 2.515 364 V HA 0.099 4.219 4.120 -0.000 0.000 0.250 364 V C 1.233 177.378 176.094 0.085 0.000 1.058 364 V CA 2.194 64.478 62.300 -0.025 0.000 1.064 364 V CB -0.048 31.730 31.823 -0.075 0.000 0.675 364 V HN 0.646 nan 8.190 nan 0.000 0.461 365 D N -0.696 119.723 120.400 0.032 0.000 2.252 365 D HA 0.379 5.019 4.640 -0.000 0.000 0.245 365 D C -2.781 173.561 176.300 0.070 0.000 1.009 365 D CA -2.228 51.812 54.000 0.066 0.000 0.870 365 D CB 2.301 43.136 40.800 0.059 0.000 1.251 365 D HN 0.046 nan 8.370 nan 0.000 0.460 366 P HA 0.245 nan 4.420 nan 0.000 0.277 366 P C -1.122 176.236 177.300 0.097 0.000 1.240 366 P CA -0.466 62.689 63.100 0.092 0.000 0.798 366 P CB 0.584 32.335 31.700 0.086 0.000 0.979 367 N N 2.502 121.275 118.700 0.122 0.000 2.932 367 N HA 0.170 4.910 4.740 -0.000 0.000 0.242 367 N C -2.408 173.191 175.510 0.149 0.000 1.351 367 N CA -1.569 51.561 53.050 0.134 0.000 0.785 367 N CB 0.621 39.196 38.487 0.147 0.000 1.501 367 N HN -0.020 nan 8.380 nan 0.000 0.584 368 P HA -0.005 nan 4.420 nan 0.000 0.220 368 P C 0.860 178.213 177.300 0.088 0.000 1.148 368 P CA 0.955 64.102 63.100 0.079 0.000 0.803 368 P CB 0.393 32.129 31.700 0.060 0.000 0.782 369 S N -1.475 114.294 115.700 0.114 0.000 2.515 369 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 369 S C 0.501 175.217 174.600 0.194 0.000 0.987 369 S CA 0.117 58.391 58.200 0.123 0.000 0.936 369 S CB -0.661 62.608 63.200 0.115 0.000 0.766 369 S HN 0.104 nan 8.310 nan 0.000 0.528 370 F N 3.324 123.296 119.950 0.036 0.000 2.391 370 F HA 0.377 4.904 4.527 -0.000 0.000 0.359 370 F C -0.218 175.600 175.800 0.031 0.000 1.122 370 F CA -2.199 55.822 58.000 0.035 0.000 1.120 370 F CB 0.621 39.626 39.000 0.009 0.000 1.142 370 F HN -0.174 nan 8.300 nan 0.000 0.483 371 D N 7.086 127.273 120.400 -0.356 0.000 2.508 371 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 371 D C 1.440 177.283 176.300 -0.763 0.000 1.171 371 D CA 0.290 54.045 54.000 -0.409 0.000 1.006 371 D CB -0.066 40.620 40.800 -0.191 0.000 1.073 371 D HN 0.804 nan 8.370 nan 0.000 0.513 372 I N 3.064 123.096 120.570 -0.897 0.000 2.315 372 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 372 I C 2.055 178.117 176.117 -0.090 0.000 1.117 372 I CA 0.637 61.497 61.300 -0.734 0.000 1.404 372 I CB 0.236 38.081 38.000 -0.258 0.000 1.071 372 I HN 0.219 nan 8.210 nan 0.000 0.419 373 R N 0.904 121.230 120.500 -0.290 0.000 2.083 373 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 373 R C 2.304 178.507 176.300 -0.161 0.000 1.137 373 R CA 1.643 57.480 56.100 -0.439 0.000 0.951 373 R CB -0.753 29.021 30.300 -0.878 0.000 0.851 373 R HN 0.448 nan 8.270 nan 0.000 0.434 374 A N 0.792 123.501 122.820 -0.185 0.000 1.969 374 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 374 A C 1.963 179.501 177.584 -0.078 0.000 1.169 374 A CA 0.932 52.900 52.037 -0.116 0.000 0.635 374 A CB -0.581 18.357 19.000 -0.103 0.000 0.810 374 A HN 0.353 nan 8.150 nan 0.000 0.445 375 F N -0.508 119.297 119.950 -0.241 0.000 2.102 375 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 375 F C 2.059 177.633 175.800 -0.377 0.000 1.105 375 F CA 1.796 59.609 58.000 -0.311 0.000 1.239 375 F CB -0.398 38.368 39.000 -0.390 0.000 0.991 375 F HN 0.294 nan 8.300 nan 0.000 0.474 376 Y N 0.266 120.647 120.300 0.135 0.000 2.220 376 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 376 Y C 2.355 178.157 175.900 -0.164 0.000 1.129 376 Y CA 1.470 59.575 58.100 0.008 0.000 1.161 376 Y CB -0.726 37.844 38.460 0.184 0.000 0.997 376 Y HN 0.038 nan 8.280 nan 0.000 0.522 377 L N -0.484 120.735 121.223 -0.006 0.000 2.046 377 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 377 L C 2.689 179.419 176.870 -0.233 0.000 1.077 377 L CA 1.367 56.133 54.840 -0.122 0.000 0.747 377 L CB -0.504 41.523 42.059 -0.054 0.000 0.896 377 L HN 0.150 nan 8.230 nan 0.000 0.432 378 R N 0.194 120.565 120.500 -0.215 0.000 2.091 378 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 378 R C 2.335 178.452 176.300 -0.304 0.000 1.136 378 R CA 1.677 57.641 56.100 -0.227 0.000 0.959 378 R CB -0.351 29.821 30.300 -0.213 0.000 0.856 378 R HN 0.206 nan 8.270 nan 0.000 0.437 379 L N 0.637 121.608 121.223 -0.419 0.000 2.046 379 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 379 L C 2.233 178.881 176.870 -0.370 0.000 1.077 379 L CA 2.192 56.793 54.840 -0.398 0.000 0.747 379 L CB -0.705 41.034 42.059 -0.534 0.000 0.896 379 L HN 0.171 nan 8.230 nan 0.000 0.432 380 A N -0.705 121.839 122.820 -0.460 0.000 1.883 380 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 380 A C 2.345 179.517 177.584 -0.687 0.000 1.186 380 A CA 1.895 53.526 52.037 -0.678 0.000 0.624 380 A CB -0.856 17.479 19.000 -1.108 0.000 0.822 380 A HN 0.645 nan 8.150 nan 0.000 0.444 381 E N -0.471 119.374 120.200 -0.593 0.000 2.085 381 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 381 E C 2.186 178.699 176.600 -0.146 0.000 0.994 381 E CA 1.513 57.798 56.400 -0.192 0.000 0.801 381 E CB -0.163 29.500 29.700 -0.063 0.000 0.743 381 E HN 0.771 nan 8.360 nan 0.000 0.453 382 Q N 0.056 119.736 119.800 -0.201 0.000 2.084 382 Q HA -0.140 4.199 4.340 -0.000 0.000 0.202 382 Q C 2.431 178.293 176.000 -0.230 0.000 0.978 382 Q CA 1.361 57.059 55.803 -0.176 0.000 0.844 382 Q CB -0.035 28.592 28.738 -0.185 0.000 0.898 382 Q HN 0.372 nan 8.270 nan 0.000 0.426 383 L N -0.053 120.971 121.223 -0.332 0.000 2.083 383 L HA -0.157 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