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 1u3w_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWELKKP FSIEEVEVAP PKAHEVRIKM VAAGICRSDE DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RICKNPESNY CLKNDLGNPR GTLQDGTRRF TCSGKPIHHF VGVSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSVVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG QLDTMMASLL CCHEACGTSV IVGVPPDSQN DATA SEQUENCE LSINPMLLLT GRTWKGAIFG GFKSKESVPK LVADFMAKKF SLDALITNVL DATA SEQUENCE PFEKINEGFD LLRSGKSIRT VLTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 T N 0.741 115.270 114.554 -0.041 0.000 3.001 2 T HA 0.527 4.877 4.350 -0.001 0.000 0.251 2 T C 0.873 175.530 174.700 -0.072 0.000 1.040 2 T CA 0.524 62.577 62.100 -0.078 0.000 0.985 2 T CB -0.004 68.779 68.868 -0.142 0.000 1.011 2 T HN 1.180 nan 8.240 nan 0.000 0.509 3 A N 1.078 123.871 122.820 -0.046 0.000 2.548 3 A HA 0.515 4.835 4.320 -0.001 0.000 0.247 3 A C 1.752 179.313 177.584 -0.038 0.000 1.067 3 A CA 0.376 52.390 52.037 -0.038 0.000 0.757 3 A CB -1.145 17.841 19.000 -0.025 0.000 0.996 3 A HN 1.454 nan 8.150 nan 0.000 0.504 4 G N 1.840 110.616 108.800 -0.040 0.000 2.179 4 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.260 4 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.260 4 G C 0.213 175.090 174.900 -0.039 0.000 0.977 4 G CA 0.711 45.789 45.100 -0.037 0.000 0.641 4 G HN 0.805 nan 8.290 nan 0.000 0.533 5 K N 0.185 120.556 120.400 -0.049 0.000 2.281 5 K HA 0.669 4.989 4.320 -0.001 0.000 0.242 5 K C 0.104 176.667 176.600 -0.061 0.000 0.971 5 K CA -0.938 55.319 56.287 -0.049 0.000 0.834 5 K CB 2.459 34.930 32.500 -0.049 0.000 1.181 5 K HN 0.092 nan 8.250 nan 0.000 0.435 6 V N 3.108 122.994 119.914 -0.046 0.000 2.479 6 V HA 0.113 4.233 4.120 -0.001 0.000 0.281 6 V C 0.570 176.629 176.094 -0.058 0.000 1.031 6 V CA -0.157 62.117 62.300 -0.042 0.000 1.038 6 V CB -0.067 31.746 31.823 -0.017 0.000 0.981 6 V HN 0.510 nan 8.190 nan 0.000 0.478 7 I N 6.215 126.732 120.570 -0.087 0.000 2.353 7 I HA 0.320 4.490 4.170 -0.001 0.000 0.293 7 I C 0.453 176.550 176.117 -0.034 0.000 0.992 7 I CA -0.336 60.889 61.300 -0.126 0.000 1.268 7 I CB 0.929 38.729 38.000 -0.334 0.000 1.387 7 I HN 0.469 nan 8.210 nan 0.000 0.478 8 K N 6.513 126.908 120.400 -0.009 0.000 2.253 8 K HA 0.482 4.802 4.320 -0.001 0.000 0.277 8 K C -0.704 175.940 176.600 0.073 0.000 1.053 8 K CA -0.411 55.902 56.287 0.044 0.000 0.892 8 K CB 1.410 33.935 32.500 0.042 0.000 1.102 8 K HN 0.797 nan 8.250 nan 0.000 0.469 9 C N 0.230 119.601 119.300 0.118 0.000 3.336 9 C HA 0.546 5.006 4.460 -0.001 0.000 0.352 9 C C -0.684 174.410 174.990 0.175 0.000 1.567 9 C CA -1.226 57.895 59.018 0.171 0.000 1.328 9 C CB 1.154 29.054 27.740 0.267 0.000 1.922 9 C HN 0.809 nan 8.230 nan 0.000 0.439 10 K N 0.884 121.415 120.400 0.219 0.000 2.172 10 K HA 0.705 5.024 4.320 -0.001 0.000 0.276 10 K C -0.366 176.429 176.600 0.326 0.000 1.013 10 K CA 0.165 56.606 56.287 0.256 0.000 0.913 10 K CB 1.164 33.850 32.500 0.309 0.000 1.055 10 K HN 1.146 nan 8.250 nan 0.000 0.461 11 A N 2.091 125.076 122.820 0.275 0.000 2.587 11 A HA 0.713 5.032 4.320 -0.001 0.000 0.293 11 A C -1.625 176.081 177.584 0.202 0.000 1.087 11 A CA -0.825 51.389 52.037 0.294 0.000 0.692 11 A CB 1.652 20.661 19.000 0.016 0.000 1.291 11 A HN 0.710 nan 8.150 nan 0.000 0.407 12 A N 0.792 123.742 122.820 0.217 0.000 2.260 12 A HA 0.602 4.922 4.320 -0.001 0.000 0.312 12 A C -0.573 177.031 177.584 0.034 0.000 1.321 12 A CA -0.307 51.726 52.037 -0.007 0.000 0.928 12 A CB -0.074 18.734 19.000 -0.320 0.000 1.158 12 A HN 1.173 nan 8.150 nan 0.000 0.542 13 V N 3.754 123.673 119.914 0.008 0.000 2.435 13 V HA 0.338 4.458 4.120 -0.001 0.000 0.290 13 V C -0.350 175.630 176.094 -0.191 0.000 1.030 13 V CA -0.544 61.628 62.300 -0.213 0.000 0.881 13 V CB 1.487 32.990 31.823 -0.533 0.000 0.983 13 V HN 0.795 nan 8.190 nan 0.000 0.445 14 L N 4.461 125.561 121.223 -0.204 0.000 2.255 14 L HA 0.423 4.762 4.340 -0.001 0.000 0.289 14 L C -0.038 176.664 176.870 -0.280 0.000 1.046 14 L CA 0.367 55.075 54.840 -0.220 0.000 0.816 14 L CB 0.839 42.780 42.059 -0.196 0.000 1.197 14 L HN 0.742 nan 8.230 nan 0.000 0.427 15 W N 2.358 123.633 121.300 -0.042 0.000 2.630 15 W HA 0.235 4.894 4.660 -0.001 0.000 0.271 15 W C 0.359 176.859 176.519 -0.031 0.000 1.244 15 W CA -0.211 57.124 57.345 -0.017 0.000 1.353 15 W CB 0.461 29.911 29.460 -0.017 0.000 1.080 15 W HN 0.393 nan 8.180 nan 0.000 0.594 16 E N -0.382 119.895 120.200 0.129 0.000 2.356 16 E HA 0.306 4.656 4.350 -0.001 0.000 0.275 16 E C -0.900 175.679 176.600 -0.035 0.000 0.904 16 E CA -0.762 55.669 56.400 0.052 0.000 0.757 16 E CB 2.094 31.827 29.700 0.053 0.000 1.232 16 E HN -0.270 nan 8.360 nan 0.000 0.442 17 L N 2.857 124.059 121.223 -0.034 0.000 2.485 17 L HA 0.072 4.411 4.340 -0.001 0.000 0.275 17 L C 0.499 177.327 176.870 -0.069 0.000 1.207 17 L CA 0.334 55.138 54.840 -0.060 0.000 0.855 17 L CB -0.052 41.988 42.059 -0.032 0.000 1.114 17 L HN 0.708 nan 8.230 nan 0.000 0.485 18 K N -0.123 120.220 120.400 -0.096 0.000 3.281 18 K HA -0.190 4.130 4.320 -0.001 0.000 0.295 18 K C -0.468 176.070 176.600 -0.103 0.000 1.233 18 K CA 0.799 57.035 56.287 -0.085 0.000 0.866 18 K CB -0.824 31.651 32.500 -0.043 0.000 1.265 18 K HN 0.389 nan 8.250 nan 0.000 0.482 19 K N 0.274 120.583 120.400 -0.151 0.000 2.281 19 K HA 0.470 4.789 4.320 -0.001 0.000 0.242 19 K C -2.614 173.837 176.600 -0.248 0.000 0.971 19 K CA -2.280 53.921 56.287 -0.143 0.000 0.834 19 K CB 0.973 33.422 32.500 -0.084 0.000 1.181 19 K HN -0.266 nan 8.250 nan 0.000 0.435 20 P HA 0.087 nan 4.420 nan 0.000 0.269 20 P C -0.604 176.539 177.300 -0.261 0.000 1.215 20 P CA -0.014 62.955 63.100 -0.218 0.000 0.780 20 P CB 0.256 31.904 31.700 -0.087 0.000 0.898 21 F N -0.013 119.824 119.950 -0.188 0.000 2.506 21 F HA 0.147 4.673 4.527 -0.001 0.000 0.351 21 F C 1.483 177.228 175.800 -0.092 0.000 1.136 21 F CA 0.524 58.416 58.000 -0.180 0.000 1.298 21 F CB 0.363 39.187 39.000 -0.293 0.000 1.145 21 F HN 0.126 nan 8.300 nan 0.000 0.593 22 S N 4.046 119.857 115.700 0.186 0.000 2.437 22 S HA 0.461 4.930 4.470 -0.001 0.000 0.305 22 S C -0.510 174.160 174.600 0.117 0.000 1.109 22 S CA -0.958 57.348 58.200 0.177 0.000 1.099 22 S CB 0.162 63.578 63.200 0.361 0.000 1.004 22 S HN 0.383 nan 8.310 nan 0.000 0.475 23 I N 5.585 126.178 120.570 0.038 0.000 2.406 23 I HA 0.272 4.441 4.170 -0.001 0.000 0.293 23 I C 0.629 176.791 176.117 0.075 0.000 1.101 23 I CA 0.227 61.525 61.300 -0.004 0.000 1.334 23 I CB -0.323 37.629 38.000 -0.079 0.000 1.421 23 I HN 0.677 nan 8.210 nan 0.000 0.513 24 E N 5.030 125.299 120.200 0.115 0.000 2.249 24 E HA 0.332 4.682 4.350 -0.001 0.000 0.263 24 E C -0.408 176.268 176.600 0.126 0.000 0.950 24 E CA -0.809 55.680 56.400 0.149 0.000 0.827 24 E CB 2.076 31.915 29.700 0.232 0.000 1.220 24 E HN 0.444 nan 8.360 nan 0.000 0.411 25 E N 1.263 121.535 120.200 0.121 0.000 2.259 25 E HA 0.328 4.678 4.350 -0.001 0.000 0.281 25 E C -0.673 175.998 176.600 0.118 0.000 1.027 25 E CA -0.564 55.904 56.400 0.114 0.000 0.838 25 E CB 1.028 30.785 29.700 0.095 0.000 1.066 25 E HN 0.313 nan 8.360 nan 0.000 0.401 26 V N 1.011 120.993 119.914 0.113 0.000 3.001 26 V HA 0.589 4.709 4.120 -0.001 0.000 0.314 26 V C -0.930 175.241 176.094 0.129 0.000 1.099 26 V CA -1.042 61.327 62.300 0.116 0.000 0.989 26 V CB 1.890 33.757 31.823 0.074 0.000 1.040 26 V HN 0.617 nan 8.190 nan 0.000 0.434 27 E N 1.390 121.675 120.200 0.142 0.000 2.156 27 E HA 0.647 4.996 4.350 -0.001 0.000 0.279 27 E C -0.927 175.778 176.600 0.174 0.000 0.965 27 E CA -0.382 56.091 56.400 0.123 0.000 0.789 27 E CB 1.848 31.601 29.700 0.088 0.000 1.098 27 E HN 0.655 nan 8.360 nan 0.000 0.397 28 V N 2.892 122.885 119.914 0.131 0.000 2.304 28 V HA 0.515 4.634 4.120 -0.001 0.000 0.278 28 V C 0.219 176.311 176.094 -0.005 0.000 1.018 28 V CA -1.059 61.309 62.300 0.113 0.000 0.814 28 V CB 1.043 32.986 31.823 0.200 0.000 1.021 28 V HN 0.835 nan 8.190 nan 0.000 0.440 29 A N 8.237 131.032 122.820 -0.042 0.000 2.507 29 A HA 0.541 4.861 4.320 -0.001 0.000 0.235 29 A C -1.877 175.671 177.584 -0.060 0.000 1.070 29 A CA -0.645 51.362 52.037 -0.050 0.000 0.768 29 A CB -0.177 18.791 19.000 -0.054 0.000 1.011 29 A HN 0.611 nan 8.150 nan 0.000 0.502 30 P HA 0.243 nan 4.420 nan 0.000 0.272 30 P C -2.728 174.544 177.300 -0.048 0.000 1.240 30 P CA -1.304 61.766 63.100 -0.051 0.000 0.791 30 P CB -0.338 31.334 31.700 -0.046 0.000 0.978 31 P HA 0.212 nan 4.420 nan 0.000 0.281 31 P C -0.133 177.141 177.300 -0.043 0.000 1.252 31 P CA 0.048 63.125 63.100 -0.040 0.000 0.778 31 P CB 0.941 32.623 31.700 -0.030 0.000 0.895 32 K N 1.675 122.050 120.400 -0.042 0.000 2.583 32 K HA 0.518 4.837 4.320 -0.001 0.000 0.266 32 K C 0.605 177.175 176.600 -0.049 0.000 1.037 32 K CA -0.753 55.510 56.287 -0.039 0.000 0.996 32 K CB 0.146 32.629 32.500 -0.029 0.000 1.307 32 K HN 0.481 nan 8.250 nan 0.000 0.502 33 A N 0.796 123.587 122.820 -0.049 0.000 2.540 33 A HA 0.019 4.338 4.320 -0.001 0.000 0.239 33 A C -0.495 177.062 177.584 -0.045 0.000 1.061 33 A CA 0.348 52.309 52.037 -0.126 0.000 0.758 33 A CB -0.806 18.154 19.000 -0.068 0.000 0.991 33 A HN 0.892 nan 8.150 nan 0.000 0.502 34 H N -0.769 118.284 119.070 -0.029 0.000 2.820 34 H HA -0.155 4.401 4.556 -0.001 0.000 0.295 34 H C -0.038 175.269 175.328 -0.035 0.000 1.187 34 H CA 1.498 57.528 56.048 -0.030 0.000 1.144 34 H CB -1.696 28.047 29.762 -0.032 0.000 1.354 34 H HN 0.844 nan 8.280 nan 0.000 0.395 35 E N -0.241 119.968 120.200 0.014 0.000 2.320 35 E HA 0.707 5.057 4.350 -0.001 0.000 0.264 35 E C -0.534 176.059 176.600 -0.011 0.000 0.923 35 E CA -1.192 55.208 56.400 -0.000 0.000 0.796 35 E CB 3.053 32.742 29.700 -0.017 0.000 1.262 35 E HN -0.007 nan 8.360 nan 0.000 0.428 36 V N 1.536 121.447 119.914 -0.006 0.000 2.569 36 V HA 0.358 4.478 4.120 -0.001 0.000 0.301 36 V C -0.581 175.519 176.094 0.010 0.000 1.044 36 V CA -0.772 61.527 62.300 -0.002 0.000 0.874 36 V CB 1.744 33.566 31.823 -0.001 0.000 1.002 36 V HN 0.535 nan 8.190 nan 0.000 0.424 37 R N 4.133 124.644 120.500 0.019 0.000 2.312 37 R HA 0.762 5.101 4.340 -0.001 0.000 0.311 37 R C -1.170 175.174 176.300 0.073 0.000 1.004 37 R CA -0.357 55.775 56.100 0.052 0.000 0.902 37 R CB 0.980 31.311 30.300 0.053 0.000 1.073 37 R HN 0.717 nan 8.270 nan 0.000 0.457 38 I N 3.486 124.103 120.570 0.078 0.000 2.465 38 I HA 0.280 4.450 4.170 -0.001 0.000 0.291 38 I C -0.342 175.732 176.117 -0.072 0.000 1.014 38 I CA -0.829 60.475 61.300 0.007 0.000 1.093 38 I CB 2.048 40.022 38.000 -0.043 0.000 1.267 38 I HN 0.456 nan 8.210 nan 0.000 0.431 39 K N 6.083 126.362 120.400 -0.201 0.000 2.285 39 K HA 0.373 4.692 4.320 -0.001 0.000 0.286 39 K C -0.472 175.806 176.600 -0.536 0.000 1.072 39 K CA -0.710 55.191 56.287 -0.643 0.000 0.913 39 K CB 0.737 32.942 32.500 -0.493 0.000 1.067 39 K HN 0.436 nan 8.250 nan 0.000 0.479 40 M N 4.361 123.511 119.600 -0.750 0.000 2.228 40 M HA 0.011 4.491 4.480 -0.001 0.000 0.351 40 M C 0.290 176.252 176.300 -0.563 0.000 1.233 40 M CA 0.234 55.062 55.300 -0.786 0.000 1.129 40 M CB 1.450 33.126 32.600 -1.540 0.000 1.604 40 M HN 0.550 nan 8.290 nan 0.000 0.457 41 V N 2.623 122.394 119.914 -0.239 0.000 2.690 41 V HA 0.448 4.568 4.120 -0.001 0.000 0.240 41 V C 0.425 176.638 176.094 0.199 0.000 1.078 41 V CA 0.893 63.183 62.300 -0.017 0.000 1.102 41 V CB -0.091 31.713 31.823 -0.031 0.000 0.800 41 V HN 0.886 nan 8.190 nan 0.000 0.479 42 A N -0.408 122.511 122.820 0.165 0.000 2.486 42 A HA 0.892 5.212 4.320 -0.001 0.000 0.300 42 A C -0.901 176.830 177.584 0.245 0.000 1.048 42 A CA 0.084 52.256 52.037 0.224 0.000 0.696 42 A CB 1.711 20.767 19.000 0.094 0.000 1.278 42 A HN 0.604 nan 8.150 nan 0.000 0.405 43 A N 1.100 124.106 122.820 0.310 0.000 2.374 43 A HA 0.811 5.131 4.320 -0.001 0.000 0.305 43 A C 0.223 177.936 177.584 0.216 0.000 1.053 43 A CA 0.041 52.253 52.037 0.292 0.000 0.726 43 A CB 1.206 20.521 19.000 0.525 0.000 1.229 43 A HN 1.973 nan 8.150 nan 0.000 0.431 44 G N 0.585 109.464 108.800 0.131 0.000 2.476 44 G HA2 0.552 4.511 3.960 -0.001 0.000 0.286 44 G HA3 0.552 4.511 3.960 -0.001 0.000 0.286 44 G C -0.431 174.536 174.900 0.112 0.000 1.177 44 G CA -0.579 44.568 45.100 0.079 0.000 0.870 44 G HN 0.695 nan 8.290 nan 0.000 0.528 45 I N 0.613 121.188 120.570 0.009 0.000 2.312 45 I HA 0.250 4.420 4.170 -0.001 0.000 0.290 45 I C 0.126 176.164 176.117 -0.131 0.000 1.008 45 I CA -0.459 60.779 61.300 -0.102 0.000 1.226 45 I CB 1.250 38.987 38.000 -0.437 0.000 1.371 45 I HN 0.381 nan 8.210 nan 0.000 0.468 46 C N 6.102 125.367 119.300 -0.058 0.000 2.454 46 C HA 0.428 4.888 4.460 -0.001 0.000 0.336 46 C C 1.881 176.878 174.990 0.011 0.000 1.189 46 C CA -0.637 58.384 59.018 0.005 0.000 1.877 46 C CB 1.588 29.379 27.740 0.085 0.000 2.348 46 C HN 0.969 nan 8.230 nan 0.000 0.508 47 R N 2.017 122.497 120.500 -0.033 0.000 2.127 47 R HA -0.060 4.280 4.340 -0.001 0.000 0.238 47 R C 2.056 178.194 176.300 -0.270 0.000 1.134 47 R CA 2.437 58.441 56.100 -0.160 0.000 0.975 47 R CB -0.582 29.608 30.300 -0.183 0.000 0.865 47 R HN 0.818 nan 8.270 nan 0.000 0.447 48 S N 0.699 116.375 115.700 -0.040 0.000 2.399 48 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 48 S C 1.154 175.898 174.600 0.241 0.000 1.022 48 S CA 1.351 59.604 58.200 0.088 0.000 0.983 48 S CB -0.282 62.972 63.200 0.089 0.000 0.803 48 S HN 0.448 nan 8.310 nan 0.000 0.480 49 D N 1.044 121.671 120.400 0.377 0.000 2.097 49 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 49 D C 2.026 178.567 176.300 0.402 0.000 0.989 49 D CA 1.170 55.432 54.000 0.436 0.000 0.827 49 D CB -0.307 40.933 40.800 0.732 0.000 0.966 49 D HN 0.358 nan 8.370 nan 0.000 0.456 50 E N 0.487 120.933 120.200 0.411 0.000 2.153 50 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 50 E C 1.823 178.534 176.600 0.185 0.000 0.988 50 E CA 1.057 57.656 56.400 0.332 0.000 0.811 50 E CB -0.167 29.691 29.700 0.263 0.000 0.746 50 E HN 0.310 nan 8.360 nan 0.000 0.466 51 H N -0.714 118.452 119.070 0.161 0.000 2.422 51 H HA -0.059 4.496 4.556 -0.001 0.000 0.298 51 H C 2.008 177.372 175.328 0.060 0.000 1.098 51 H CA 1.459 57.567 56.048 0.101 0.000 1.315 51 H CB -0.257 29.566 29.762 0.101 0.000 1.382 51 H HN 0.124 nan 8.280 nan 0.000 0.523 52 V N 0.006 120.015 119.914 0.158 0.000 2.346 52 V HA -0.156 3.963 4.120 -0.001 0.000 0.244 52 V C 2.700 178.785 176.094 -0.015 0.000 1.037 52 V CA 1.044 63.359 62.300 0.026 0.000 1.029 52 V CB -0.605 31.135 31.823 -0.139 0.000 0.663 52 V HN 0.178 nan 8.190 nan 0.000 0.454 53 V N 1.308 121.205 119.914 -0.028 0.000 2.324 53 V HA -0.256 3.863 4.120 -0.001 0.000 0.250 53 V C 2.658 178.722 176.094 -0.049 0.000 1.060 53 V CA 2.459 64.691 62.300 -0.115 0.000 1.042 53 V CB -1.006 30.703 31.823 -0.190 0.000 0.650 53 V HN 0.753 nan 8.190 nan 0.000 0.450 54 S N -0.093 115.623 115.700 0.027 0.000 2.522 54 S HA 0.169 4.639 4.470 -0.001 0.000 0.227 54 S C 1.703 176.321 174.600 0.030 0.000 0.986 54 S CA 0.961 59.185 58.200 0.040 0.000 0.929 54 S CB 0.253 63.510 63.200 0.094 0.000 0.769 54 S HN 1.338 nan 8.310 nan 0.000 0.529 55 G N 1.272 110.088 108.800 0.027 0.000 2.157 55 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.248 55 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.248 55 G C 0.539 175.453 174.900 0.023 0.000 0.979 55 G CA 0.385 45.496 45.100 0.018 0.000 0.650 55 G HN 0.598 nan 8.290 nan 0.000 0.529 56 N N -0.948 117.776 118.700 0.040 0.000 2.216 56 N HA 0.145 4.885 4.740 -0.001 0.000 0.183 56 N C 0.673 176.169 175.510 -0.023 0.000 1.017 56 N CA 0.879 53.926 53.050 -0.006 0.000 0.861 56 N CB 0.160 38.620 38.487 -0.045 0.000 0.986 56 N HN 0.428 nan 8.380 nan 0.000 0.428 57 L N 1.393 122.640 121.223 0.039 0.000 2.319 57 L HA 0.401 4.740 4.340 -0.001 0.000 0.281 57 L C -0.998 175.912 176.870 0.066 0.000 1.005 57 L CA -0.676 54.201 54.840 0.061 0.000 0.828 57 L CB 1.380 43.524 42.059 0.141 0.000 1.227 57 L HN -0.270 nan 8.230 nan 0.000 0.415 58 V N 4.572 124.515 119.914 0.047 0.000 2.498 58 V HA 0.595 4.714 4.120 -0.001 0.000 0.279 58 V C 0.431 176.558 176.094 0.054 0.000 1.048 58 V CA -0.018 62.302 62.300 0.035 0.000 0.967 58 V CB 1.151 32.985 31.823 0.018 0.000 0.988 58 V HN 0.911 nan 8.190 nan 0.000 0.473 59 T N 5.967 120.543 114.554 0.037 0.000 2.894 59 T HA 0.512 4.861 4.350 -0.001 0.000 0.309 59 T C -2.969 171.703 174.700 -0.048 0.000 1.208 59 T CA -1.252 60.873 62.100 0.041 0.000 1.016 59 T CB 2.178 71.144 68.868 0.163 0.000 1.192 59 T HN 0.518 nan 8.240 nan 0.000 0.491 60 P HA 0.287 nan 4.420 nan 0.000 0.267 60 P C -0.739 176.405 177.300 -0.260 0.000 1.205 60 P CA -0.244 62.655 63.100 -0.335 0.000 0.765 60 P CB 0.423 31.657 31.700 -0.777 0.000 0.828 61 L N 5.134 126.323 121.223 -0.057 0.000 2.344 61 L HA 0.475 4.814 4.340 -0.001 0.000 0.272 61 L C -1.694 175.329 176.870 0.256 0.000 1.035 61 L CA -2.112 52.778 54.840 0.084 0.000 0.807 61 L CB 1.583 43.669 42.059 0.045 0.000 1.237 61 L HN 0.265 nan 8.230 nan 0.000 0.442 62 P HA 0.277 nan 4.420 nan 0.000 0.276 62 P C -1.106 176.193 177.300 -0.002 0.000 1.244 62 P CA -0.263 62.822 63.100 -0.025 0.000 0.801 62 P CB 2.398 33.912 31.700 -0.309 0.000 1.006 63 V N 2.026 121.860 119.914 -0.133 0.000 3.012 63 V HA 0.411 4.531 4.120 -0.001 0.000 0.307 63 V C -0.933 175.094 176.094 -0.111 0.000 1.166 63 V CA -1.033 61.245 62.300 -0.036 0.000 0.974 63 V CB 2.162 33.995 31.823 0.017 0.000 1.040 63 V HN 0.349 nan 8.190 nan 0.000 0.428 64 I N 6.673 127.185 120.570 -0.097 0.000 2.297 64 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 64 I C 0.252 176.383 176.117 0.022 0.000 1.033 64 I CA -0.113 61.130 61.300 -0.095 0.000 1.253 64 I CB 1.118 38.911 38.000 -0.346 0.000 1.396 64 I HN 0.474 nan 8.210 nan 0.000 0.476 65 L N 5.116 126.386 121.223 0.078 0.000 2.855 65 L HA 0.729 5.069 4.340 -0.001 0.000 0.204 65 L C 0.636 177.333 176.870 -0.287 0.000 1.206 65 L CA -0.584 54.232 54.840 -0.041 0.000 0.942 65 L CB 0.375 42.439 42.059 0.008 0.000 1.832 65 L HN 0.776 nan 8.230 nan 0.000 0.522 66 G N -0.035 108.409 108.800 -0.592 0.000 3.209 66 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.686 66 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.686 66 G C -0.443 174.321 174.900 -0.226 0.000 1.065 66 G CA -0.066 44.251 45.100 -1.304 0.000 0.812 66 G HN 1.083 nan 8.290 nan 0.000 0.573 67 H N 0.099 119.039 119.070 -0.216 0.000 3.770 67 H HA 0.285 4.840 4.556 -0.001 0.000 0.264 67 H C 0.075 175.418 175.328 0.025 0.000 1.164 67 H CA 0.449 56.456 56.048 -0.068 0.000 1.158 67 H CB 0.714 30.390 29.762 -0.144 0.000 1.653 67 H HN 0.605 nan 8.280 nan 0.000 0.795 68 E N 1.625 121.622 120.200 -0.339 0.000 2.183 68 E HA 0.643 4.993 4.350 -0.001 0.000 0.250 68 E C -1.200 175.382 176.600 -0.030 0.000 0.901 68 E CA -0.591 55.741 56.400 -0.113 0.000 0.741 68 E CB 0.969 30.560 29.700 -0.182 0.000 1.182 68 E HN 0.497 nan 8.360 nan 0.000 0.425 69 A N 2.647 125.475 122.820 0.014 0.000 2.599 69 A HA 0.895 5.214 4.320 -0.001 0.000 0.290 69 A C -1.650 175.932 177.584 -0.003 0.000 1.101 69 A CA -0.219 51.826 52.037 0.014 0.000 0.674 69 A CB 1.627 20.622 19.000 -0.008 0.000 1.277 69 A HN 0.599 nan 8.150 nan 0.000 0.419 70 A N -0.707 122.101 122.820 -0.020 0.000 2.515 70 A HA 0.984 5.304 4.320 -0.001 0.000 0.298 70 A C -0.065 177.474 177.584 -0.075 0.000 1.059 70 A CA 0.064 52.076 52.037 -0.042 0.000 0.698 70 A CB 1.524 20.500 19.000 -0.040 0.000 1.289 70 A HN 2.557 nan 8.150 nan 0.000 0.404 71 G N -0.428 108.321 108.800 -0.085 0.000 2.634 71 G HA2 0.608 4.568 3.960 -0.001 0.000 0.309 71 G HA3 0.608 4.568 3.960 -0.001 0.000 0.309 71 G C -1.676 173.173 174.900 -0.086 0.000 1.299 71 G CA -0.525 44.504 45.100 -0.119 0.000 0.798 71 G HN 0.785 nan 8.290 nan 0.000 0.490 72 I N 0.502 121.016 120.570 -0.094 0.000 2.498 72 I HA 0.340 4.510 4.170 -0.001 0.000 0.290 72 I C -0.154 175.940 176.117 -0.040 0.000 1.032 72 I CA -1.072 60.194 61.300 -0.055 0.000 1.073 72 I CB 2.362 40.334 38.000 -0.046 0.000 1.251 72 I HN 0.148 nan 8.210 nan 0.000 0.426 73 V N 5.906 125.808 119.914 -0.019 0.000 2.485 73 V HA -0.027 4.093 4.120 -0.001 0.000 0.287 73 V C 1.344 177.449 176.094 0.018 0.000 1.022 73 V CA 0.254 62.554 62.300 -0.001 0.000 1.067 73 V CB 0.698 32.519 31.823 -0.002 0.000 0.967 73 V HN 0.895 nan 8.190 nan 0.000 0.479 74 E N 4.075 124.304 120.200 0.048 0.000 2.060 74 E HA -0.030 4.320 4.350 -0.001 0.000 0.189 74 E C 0.758 177.379 176.600 0.036 0.000 0.974 74 E CA 1.272 57.715 56.400 0.072 0.000 0.808 74 E CB 0.601 30.397 29.700 0.160 0.000 0.768 74 E HN 0.818 nan 8.360 nan 0.000 0.453 75 S N -0.685 115.031 115.700 0.026 0.000 2.611 75 S HA 0.511 4.980 4.470 -0.001 0.000 0.268 75 S C -0.682 173.916 174.600 -0.004 0.000 1.156 75 S CA -0.427 57.775 58.200 0.004 0.000 0.817 75 S CB 1.603 64.799 63.200 -0.007 0.000 1.122 75 S HN 0.295 nan 8.310 nan 0.000 0.466 76 V N -0.741 119.163 119.914 -0.017 0.000 2.823 76 V HA 0.996 5.115 4.120 -0.001 0.000 0.312 76 V C 0.551 176.618 176.094 -0.044 0.000 1.072 76 V CA -0.040 62.243 62.300 -0.027 0.000 0.937 76 V CB 1.039 32.846 31.823 -0.027 0.000 1.013 76 V HN 1.438 nan 8.190 nan 0.000 0.430 77 G N 2.010 110.774 108.800 -0.059 0.000 2.621 77 G HA2 0.424 4.384 3.960 -0.001 0.000 0.271 77 G HA3 0.424 4.384 3.960 -0.001 0.000 0.271 77 G C -0.204 174.619 174.900 -0.129 0.000 1.236 77 G CA -0.724 44.324 45.100 -0.086 0.000 0.958 77 G HN 0.923 nan 8.290 nan 0.000 0.512 78 E N -0.685 119.423 120.200 -0.154 0.000 2.413 78 E HA 0.333 4.683 4.350 -0.001 0.000 0.263 78 E C 1.142 177.522 176.600 -0.367 0.000 1.015 78 E CA 1.035 57.321 56.400 -0.189 0.000 0.916 78 E CB 0.671 30.285 29.700 -0.143 0.000 0.947 78 E HN 0.913 nan 8.360 nan 0.000 0.440 79 G N 1.708 110.338 108.800 -0.283 0.000 2.217 79 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.246 79 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.246 79 G C 0.321 175.131 174.900 -0.150 0.000 0.990 79 G CA 0.037 44.943 45.100 -0.323 0.000 0.627 79 G HN 0.433 nan 8.290 nan 0.000 0.522 80 V N 2.403 122.235 119.914 -0.136 0.000 2.479 80 V HA 0.465 4.584 4.120 -0.001 0.000 0.281 80 V C 1.595 177.683 176.094 -0.010 0.000 1.031 80 V CA 1.375 63.659 62.300 -0.027 0.000 1.038 80 V CB 1.090 32.892 31.823 -0.034 0.000 0.981 80 V HN 0.775 nan 8.190 nan 0.000 0.478 81 T N -0.946 113.618 114.554 0.016 0.000 2.975 81 T HA -0.030 4.319 4.350 -0.001 0.000 0.257 81 T C 1.376 176.081 174.700 0.008 0.000 1.003 81 T CA 0.540 62.646 62.100 0.010 0.000 0.932 81 T CB 0.218 69.096 68.868 0.018 0.000 1.087 81 T HN 0.685 nan 8.240 nan 0.000 0.512 82 T N 0.665 115.226 114.554 0.011 0.000 3.037 82 T HA 0.396 4.746 4.350 -0.001 0.000 0.252 82 T C 0.669 175.370 174.700 0.002 0.000 1.073 82 T CA 0.441 62.545 62.100 0.007 0.000 1.091 82 T CB -0.270 68.603 68.868 0.008 0.000 0.935 82 T HN 0.586 nan 8.240 nan 0.000 0.488 83 V N -0.588 119.326 119.914 0.000 0.000 3.040 83 V HA 0.881 5.001 4.120 -0.001 0.000 0.312 83 V C -1.295 174.796 176.094 -0.005 0.000 1.115 83 V CA -1.421 60.877 62.300 -0.003 0.000 0.998 83 V CB 2.360 34.179 31.823 -0.005 0.000 1.042 83 V HN 0.632 nan 8.190 nan 0.000 0.433 84 K N 1.176 121.572 120.400 -0.006 0.000 2.495 84 K HA 0.728 5.048 4.320 -0.001 0.000 0.268 84 K C -3.309 173.288 176.600 -0.005 0.000 1.008 84 K CA -2.091 54.192 56.287 -0.007 0.000 0.882 84 K CB 1.818 34.314 32.500 -0.007 0.000 1.443 84 K HN 0.426 nan 8.250 nan 0.000 0.447 85 P HA -0.027 nan 4.420 nan 0.000 0.262 85 P C 0.548 177.848 177.300 0.000 0.000 1.182 85 P CA 1.808 64.908 63.100 0.001 0.000 0.761 85 P CB 0.395 32.096 31.700 0.002 0.000 0.795 86 G N 1.959 110.760 108.800 0.001 0.000 2.253 86 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.251 86 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.251 86 G C 0.057 174.953 174.900 -0.007 0.000 0.998 86 G CA -0.227 44.872 45.100 -0.002 0.000 0.621 86 G HN 0.505 nan 8.290 nan 0.000 0.524 87 D N 1.360 121.756 120.400 -0.008 0.000 2.414 87 D HA 0.377 5.016 4.640 -0.001 0.000 0.242 87 D C 0.808 177.099 176.300 -0.015 0.000 1.129 87 D CA 0.326 54.320 54.000 -0.010 0.000 0.885 87 D CB 0.673 41.467 40.800 -0.009 0.000 1.198 87 D HN 0.343 nan 8.370 nan 0.000 0.437 88 K N 0.651 121.041 120.400 -0.017 0.000 2.298 88 K HA 0.387 4.707 4.320 -0.001 0.000 0.280 88 K C -0.205 176.381 176.600 -0.024 0.000 1.032 88 K CA -0.504 55.769 56.287 -0.023 0.000 0.958 88 K CB 0.985 33.472 32.500 -0.022 0.000 0.978 88 K HN 0.270 nan 8.250 nan 0.000 0.472 89 V N 0.154 120.049 119.914 -0.030 0.000 3.147 89 V HA 0.594 4.714 4.120 -0.001 0.000 0.306 89 V C -0.829 175.247 176.094 -0.030 0.000 1.209 89 V CA -1.113 61.171 62.300 -0.027 0.000 1.023 89 V CB 1.768 33.576 31.823 -0.025 0.000 1.059 89 V HN 0.608 nan 8.190 nan 0.000 0.435 90 I N 2.805 123.362 120.570 -0.022 0.000 2.389 90 I HA 0.533 4.703 4.170 -0.001 0.000 0.288 90 I C -2.575 173.530 176.117 -0.021 0.000 0.999 90 I CA -2.147 59.144 61.300 -0.015 0.000 1.129 90 I CB 2.733 40.735 38.000 0.005 0.000 1.288 90 I HN 0.501 nan 8.210 nan 0.000 0.444 91 P HA 0.243 nan 4.420 nan 0.000 0.275 91 P C -1.046 176.223 177.300 -0.052 0.000 1.228 91 P CA -0.188 62.897 63.100 -0.026 0.000 0.786 91 P CB 0.576 32.273 31.700 -0.004 0.000 0.927 92 L N 3.716 124.876 121.223 -0.105 0.000 2.295 92 L HA 0.379 4.718 4.340 -0.001 0.000 0.281 92 L C 1.367 178.087 176.870 -0.251 0.000 1.018 92 L CA -0.627 54.053 54.840 -0.266 0.000 0.841 92 L CB 0.514 42.412 42.059 -0.269 0.000 1.218 92 L HN 0.420 nan 8.230 nan 0.000 0.424 93 F N 0.152 119.946 119.950 -0.260 0.000 2.365 93 F HA 0.022 4.548 4.527 -0.001 0.000 0.300 93 F C 0.768 176.421 175.800 -0.245 0.000 1.090 93 F CA 0.150 58.005 58.000 -0.242 0.000 1.408 93 F CB -0.317 38.537 39.000 -0.244 0.000 1.060 93 F HN 0.267 nan 8.300 nan 0.000 0.534 94 T N 4.034 118.088 114.554 -0.833 0.000 2.770 94 T HA 0.366 4.716 4.350 -0.001 0.000 0.297 94 T C -2.491 171.997 174.700 -0.352 0.000 0.997 94 T CA -1.520 60.291 62.100 -0.482 0.000 0.949 94 T CB 1.502 70.052 68.868 -0.529 0.000 0.941 94 T HN -0.124 nan 8.240 nan 0.000 0.457 95 P HA 0.224 nan 4.420 nan 0.000 0.274 95 P C -0.627 176.601 177.300 -0.121 0.000 1.256 95 P CA -0.556 62.448 63.100 -0.160 0.000 0.795 95 P CB 0.580 32.202 31.700 -0.131 0.000 1.038 96 Q N 0.338 120.088 119.800 -0.084 0.000 2.891 96 Q HA 0.221 4.561 4.340 -0.001 0.000 0.242 96 Q C 0.605 176.577 176.000 -0.046 0.000 0.959 96 Q CA -0.409 55.364 55.803 -0.050 0.000 0.707 96 Q CB -0.115 28.611 28.738 -0.019 0.000 1.283 96 Q HN 0.647 nan 8.270 nan 0.000 0.480 97 C N 0.755 120.021 119.300 -0.057 0.000 2.432 97 C HA 0.286 4.745 4.460 -0.001 0.000 0.280 97 C C 1.683 176.647 174.990 -0.043 0.000 1.353 97 C CA 0.899 59.883 59.018 -0.057 0.000 1.766 97 C CB -1.092 26.606 27.740 -0.070 0.000 1.924 97 C HN 1.042 nan 8.230 nan 0.000 0.509 98 G N 0.581 109.362 108.800 -0.031 0.000 2.179 98 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 98 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 98 G C 0.829 175.716 174.900 -0.021 0.000 0.977 98 G CA 0.835 45.923 45.100 -0.019 0.000 0.641 98 G HN 0.653 nan 8.290 nan 0.000 0.533 99 K N -0.715 119.667 120.400 -0.030 0.000 2.464 99 K HA 0.259 4.578 4.320 -0.001 0.000 0.206 99 K C 1.610 178.193 176.600 -0.028 0.000 1.186 99 K CA 0.458 56.727 56.287 -0.030 0.000 0.990 99 K CB 0.623 33.099 32.500 -0.041 0.000 1.003 99 K HN 0.683 nan 8.250 nan 0.000 0.562 100 C N 0.352 119.633 119.300 -0.032 0.000 2.480 100 C HA 0.366 4.825 4.460 -0.001 0.000 0.358 100 C C 1.929 176.908 174.990 -0.018 0.000 1.309 100 C CA -0.857 58.143 59.018 -0.030 0.000 2.465 100 C CB 1.385 29.099 27.740 -0.043 0.000 2.379 100 C HN 0.501 nan 8.230 nan 0.000 0.642 101 R N 0.289 120.780 120.500 -0.014 0.000 2.113 101 R HA -0.149 4.191 4.340 -0.001 0.000 0.244 101 R C 1.837 178.139 176.300 0.002 0.000 1.142 101 R CA 2.226 58.324 56.100 -0.005 0.000 0.953 101 R CB -0.221 30.078 30.300 -0.002 0.000 0.860 101 R HN 0.838 nan 8.270 nan 0.000 0.438 102 I N 0.476 121.048 120.570 0.003 0.000 2.252 102 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 102 I C 2.504 178.631 176.117 0.016 0.000 1.102 102 I CA 0.853 62.163 61.300 0.017 0.000 1.385 102 I CB -1.399 36.618 38.000 0.029 0.000 1.064 102 I HN 0.360 nan 8.210 nan 0.000 0.414 103 C N 0.832 120.133 119.300 0.002 0.000 2.435 103 C HA -0.112 4.347 4.460 -0.001 0.000 0.279 103 C C 2.673 177.669 174.990 0.009 0.000 1.321 103 C CA 0.578 59.599 59.018 0.004 0.000 1.752 103 C CB -0.842 26.892 27.740 -0.011 0.000 1.959 103 C HN 0.448 nan 8.230 nan 0.000 0.500 104 K N 0.486 120.889 120.400 0.004 0.000 2.296 104 K HA -0.032 4.288 4.320 -0.001 0.000 0.200 104 K C 0.699 177.305 176.600 0.011 0.000 1.048 104 K CA 0.267 56.558 56.287 0.006 0.000 0.966 104 K CB -0.138 32.363 32.500 0.001 0.000 0.754 104 K HN 0.381 nan 8.250 nan 0.000 0.466 105 N N 1.592 120.300 118.700 0.014 0.000 2.430 105 N HA 0.034 4.774 4.740 -0.001 0.000 0.265 105 N C -2.190 173.332 175.510 0.020 0.000 1.100 105 N CA -1.814 51.245 53.050 0.015 0.000 0.961 105 N CB 1.382 39.879 38.487 0.016 0.000 1.075 105 N HN -0.166 nan 8.380 nan 0.000 0.478 106 P HA -0.029 nan 4.420 nan 0.000 0.225 106 P C 0.300 177.613 177.300 0.022 0.000 1.148 106 P CA 1.015 64.129 63.100 0.023 0.000 0.779 106 P CB 0.476 32.188 31.700 0.020 0.000 0.780 107 E N -0.690 119.519 120.200 0.016 0.000 2.474 107 E HA 0.094 4.443 4.350 -0.001 0.000 0.195 107 E C 0.647 177.253 176.600 0.010 0.000 1.039 107 E CA 0.328 56.733 56.400 0.008 0.000 0.881 107 E CB 0.124 29.826 29.700 0.003 0.000 0.970 107 E HN 0.320 nan 8.360 nan 0.000 0.486 108 S N 0.968 116.683 115.700 0.025 0.000 2.634 108 S HA 0.515 4.985 4.470 -0.001 0.000 0.296 108 S C 0.365 175.002 174.600 0.061 0.000 1.104 108 S CA -0.783 57.440 58.200 0.039 0.000 0.920 108 S CB 1.632 64.858 63.200 0.044 0.000 1.111 108 S HN 0.061 nan 8.310 nan 0.000 0.493 109 N N -0.622 118.133 118.700 0.092 0.000 2.036 109 N HA -0.018 4.722 4.740 -0.001 0.000 0.228 109 N C -0.816 174.781 175.510 0.146 0.000 1.368 109 N CA -0.172 52.946 53.050 0.113 0.000 0.846 109 N CB -0.278 38.292 38.487 0.139 0.000 1.145 109 N HN 0.650 nan 8.380 nan 0.000 0.502 110 Y N 2.847 123.154 120.300 0.011 0.000 2.568 110 Y HA 0.347 4.896 4.550 -0.001 0.000 0.338 110 Y C 0.395 176.289 175.900 -0.011 0.000 1.245 110 Y CA -1.322 56.779 58.100 0.002 0.000 1.667 110 Y CB -0.673 37.791 38.460 0.007 0.000 1.568 110 Y HN 0.246 nan 8.280 nan 0.000 0.471 111 C N 6.078 125.294 119.300 -0.139 0.000 2.563 111 C HA -0.005 4.454 4.460 -0.001 0.000 0.411 111 C C 1.895 176.715 174.990 -0.283 0.000 1.386 111 C CA -0.261 58.657 59.018 -0.166 0.000 1.703 111 C CB -0.742 26.916 27.740 -0.136 0.000 2.596 111 C HN 0.998 nan 8.230 nan 0.000 0.605 112 L N 4.319 125.430 121.223 -0.186 0.000 2.450 112 L HA -0.051 4.288 4.340 -0.001 0.000 0.224 112 L C 2.100 178.861 176.870 -0.180 0.000 1.149 112 L CA 1.010 55.739 54.840 -0.185 0.000 0.816 112 L CB -0.575 41.423 42.059 -0.102 0.000 0.932 112 L HN 0.712 nan 8.230 nan 0.000 0.449 113 K N 0.811 121.109 120.400 -0.171 0.000 2.444 113 K HA 0.034 4.353 4.320 -0.001 0.000 0.193 113 K C 0.345 176.848 176.600 -0.162 0.000 1.024 113 K CA -0.079 56.122 56.287 -0.143 0.000 1.077 113 K CB -0.675 31.755 32.500 -0.116 0.000 0.833 113 K HN 0.524 nan 8.250 nan 0.000 0.517 114 N N 0.731 119.288 118.700 -0.238 0.000 2.416 114 N HA -0.087 4.652 4.740 -0.001 0.000 0.246 114 N C -0.070 175.352 175.510 -0.146 0.000 1.260 114 N CA 0.014 52.930 53.050 -0.225 0.000 0.897 114 N CB 0.544 38.798 38.487 -0.388 0.000 1.110 114 N HN -0.218 nan 8.380 nan 0.000 0.439 115 D N 0.498 120.844 120.400 -0.091 0.000 2.643 115 D HA 0.220 4.860 4.640 -0.001 0.000 0.244 115 D C 0.320 176.608 176.300 -0.020 0.000 1.257 115 D CA -0.157 53.814 54.000 -0.048 0.000 0.831 115 D CB -0.228 40.553 40.800 -0.032 0.000 1.043 115 D HN 0.625 nan 8.370 nan 0.000 0.488 116 L N -1.202 120.028 121.223 0.011 0.000 2.316 116 L HA 0.342 4.681 4.340 -0.001 0.000 0.207 116 L C 2.347 179.287 176.870 0.117 0.000 1.070 116 L CA 0.686 55.574 54.840 0.081 0.000 0.820 116 L CB -0.054 42.135 42.059 0.215 0.000 0.992 116 L HN 0.181 nan 8.230 nan 0.000 0.466 117 G N -0.415 108.471 108.800 0.144 0.000 2.456 117 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.213 117 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.213 117 G C 0.501 175.446 174.900 0.075 0.000 1.215 117 G CA 0.069 45.257 45.100 0.147 0.000 0.805 117 G HN 0.282 nan 8.290 nan 0.000 0.537 118 N N 1.386 120.117 118.700 0.051 0.000 2.816 118 N HA 0.394 5.134 4.740 -0.001 0.000 0.236 118 N C -2.892 172.634 175.510 0.026 0.000 1.076 118 N CA -1.292 51.778 53.050 0.033 0.000 0.902 118 N CB 1.914 40.415 38.487 0.023 0.000 1.149 118 N HN 0.037 nan 8.380 nan 0.000 0.506 119 P HA 0.136 nan 4.420 nan 0.000 0.271 119 P C 0.061 177.374 177.300 0.021 0.000 1.226 119 P CA -0.082 63.040 63.100 0.036 0.000 0.765 119 P CB 1.214 32.953 31.700 0.064 0.000 0.835 120 R N 2.208 122.726 120.500 0.029 0.000 2.225 120 R HA 0.186 4.526 4.340 -0.001 0.000 0.194 120 R C 1.046 177.394 176.300 0.080 0.000 0.957 120 R CA 0.597 56.720 56.100 0.038 0.000 1.042 120 R CB -0.049 30.275 30.300 0.040 0.000 1.004 120 R HN 0.797 nan 8.270 nan 0.000 0.509 121 G N 2.172 111.039 108.800 0.113 0.000 2.225 121 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.264 121 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.264 121 G C 0.138 175.224 174.900 0.309 0.000 1.060 121 G CA 0.708 45.949 45.100 0.234 0.000 0.833 121 G HN 0.475 nan 8.290 nan 0.000 0.498 122 T N -2.898 111.733 114.554 0.129 0.000 2.773 122 T HA 0.805 5.155 4.350 -0.001 0.000 0.278 122 T C 0.685 175.238 174.700 -0.244 0.000 1.011 122 T CA -1.010 61.063 62.100 -0.045 0.000 1.014 122 T CB 1.996 70.852 68.868 -0.020 0.000 1.293 122 T HN 0.399 nan 8.240 nan 0.000 0.554 123 L N 0.615 121.597 121.223 -0.402 0.000 2.490 123 L HA 0.320 4.660 4.340 -0.001 0.000 0.245 123 L C 2.076 178.854 176.870 -0.152 0.000 1.185 123 L CA -0.642 54.019 54.840 -0.298 0.000 0.813 123 L CB 0.316 42.179 42.059 -0.327 0.000 1.233 123 L HN 0.860 nan 8.230 nan 0.000 0.489 124 Q N 0.027 119.757 119.800 -0.117 0.000 2.364 124 Q HA -0.169 4.171 4.340 -0.001 0.000 0.207 124 Q C 0.858 176.816 176.000 -0.071 0.000 0.970 124 Q CA 1.085 56.836 55.803 -0.086 0.000 0.888 124 Q CB 0.007 28.698 28.738 -0.080 0.000 0.951 124 Q HN 0.614 nan 8.270 nan 0.000 0.469 125 D N -1.189 119.168 120.400 -0.072 0.000 2.349 125 D HA 0.001 4.641 4.640 -0.001 0.000 0.224 125 D C 1.073 177.344 176.300 -0.048 0.000 1.029 125 D CA 0.824 54.792 54.000 -0.054 0.000 0.879 125 D CB 0.020 40.793 40.800 -0.045 0.000 0.906 125 D HN 0.235 nan 8.370 nan 0.000 0.528 126 G N -0.143 108.623 108.800 -0.056 0.000 2.159 126 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.256 126 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.256 126 G C 0.437 175.322 174.900 -0.024 0.000 0.977 126 G CA 0.731 45.811 45.100 -0.033 0.000 0.652 126 G HN 0.845 nan 8.290 nan 0.000 0.531 127 T N -2.445 112.078 114.554 -0.051 0.000 2.940 127 T HA 0.803 5.153 4.350 -0.001 0.000 0.288 127 T C -0.035 174.620 174.700 -0.074 0.000 1.045 127 T CA -0.844 61.233 62.100 -0.038 0.000 1.018 127 T CB 2.177 71.025 68.868 -0.033 0.000 1.151 127 T HN 0.422 nan 8.240 nan 0.000 0.529 128 R N 0.004 120.501 120.500 -0.005 0.000 2.604 128 R HA 0.534 4.873 4.340 -0.001 0.000 0.287 128 R C 0.839 177.176 176.300 0.063 0.000 0.970 128 R CA -1.026 55.132 56.100 0.096 0.000 0.946 128 R CB 1.188 31.579 30.300 0.151 0.000 1.127 128 R HN 0.504 nan 8.270 nan 0.000 0.473 129 R N 1.778 122.352 120.500 0.123 0.000 2.432 129 R HA 0.211 4.551 4.340 -0.001 0.000 0.260 129 R C -0.457 175.643 176.300 -0.334 0.000 0.935 129 R CA 0.157 56.152 56.100 -0.176 0.000 1.080 129 R CB 0.446 30.577 30.300 -0.281 0.000 1.155 129 R HN 0.419 nan 8.270 nan 0.000 0.531 130 F N 0.712 120.693 119.950 0.052 0.000 2.495 130 F HA 0.339 4.865 4.527 -0.001 0.000 0.327 130 F C 0.622 176.417 175.800 -0.008 0.000 1.103 130 F CA -0.945 57.040 58.000 -0.024 0.000 0.949 130 F CB 2.164 41.093 39.000 -0.119 0.000 1.142 130 F HN -0.197 nan 8.300 nan 0.000 0.457 131 T N -0.851 113.832 114.554 0.214 0.000 2.912 131 T HA 0.435 4.784 4.350 -0.001 0.000 0.299 131 T C -1.455 173.332 174.700 0.145 0.000 1.052 131 T CA -0.876 61.310 62.100 0.142 0.000 0.996 131 T CB 1.395 70.324 68.868 0.101 0.000 1.070 131 T HN 0.777 nan 8.240 nan 0.000 0.465 132 C N 3.486 122.881 119.300 0.159 0.000 2.362 132 C HA 0.662 5.122 4.460 -0.001 0.000 0.309 132 C C 0.626 175.733 174.990 0.195 0.000 1.110 132 C CA -0.027 59.110 59.018 0.198 0.000 1.485 132 C CB -1.512 26.403 27.740 0.291 0.000 1.949 132 C HN 1.223 nan 8.230 nan 0.000 0.419 133 S N 3.820 119.599 115.700 0.133 0.000 3.697 133 S HA -0.109 4.360 4.470 -0.001 0.000 0.388 133 S C 1.272 175.924 174.600 0.086 0.000 0.941 133 S CA 1.423 59.679 58.200 0.094 0.000 1.247 133 S CB -1.544 61.703 63.200 0.079 0.000 0.904 133 S HN 2.490 nan 8.310 nan 0.000 0.518 134 G N 0.366 109.215 108.800 0.082 0.000 2.412 134 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.252 134 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.252 134 G C 0.041 174.990 174.900 0.080 0.000 1.038 134 G CA 0.883 46.024 45.100 0.069 0.000 0.628 134 G HN 0.733 nan 8.290 nan 0.000 0.531 135 K N 2.593 123.060 120.400 0.111 0.000 2.412 135 K HA 0.387 4.706 4.320 -0.001 0.000 0.281 135 K C -2.128 174.544 176.600 0.119 0.000 1.027 135 K CA -1.009 55.358 56.287 0.133 0.000 0.989 135 K CB 0.971 33.599 32.500 0.213 0.000 0.935 135 K HN 0.234 nan 8.250 nan 0.000 0.475 136 P HA 0.166 nan 4.420 nan 0.000 0.275 136 P C -0.672 176.608 177.300 -0.032 0.000 1.228 136 P CA -0.183 62.928 63.100 0.019 0.000 0.786 136 P CB 0.751 32.434 31.700 -0.029 0.000 0.927 137 I N 2.458 123.017 120.570 -0.018 0.000 2.436 137 I HA 0.268 4.438 4.170 -0.001 0.000 0.289 137 I C 1.001 177.128 176.117 0.016 0.000 1.010 137 I CA -0.861 60.405 61.300 -0.056 0.000 1.098 137 I CB 0.576 38.540 38.000 -0.060 0.000 1.266 137 I HN 0.372 nan 8.210 nan 0.000 0.434 138 H N 4.874 124.012 119.070 0.113 0.000 2.771 138 H HA 0.201 4.757 4.556 -0.001 0.000 0.364 138 H C 0.200 175.683 175.328 0.257 0.000 1.133 138 H CA 0.360 56.529 56.048 0.202 0.000 1.423 138 H CB 0.844 30.692 29.762 0.144 0.000 1.425 138 H HN 0.467 nan 8.280 nan 0.000 0.606 139 H N 1.143 120.442 119.070 0.382 0.000 2.544 139 H HA 0.114 4.670 4.556 -0.001 0.000 0.365 139 H C -0.459 175.085 175.328 0.360 0.000 1.268 139 H CA -0.127 56.145 56.048 0.373 0.000 1.400 139 H CB 1.176 31.097 29.762 0.265 0.000 1.538 139 H HN 0.437 nan 8.280 nan 0.000 0.597 140 F N 1.075 121.173 119.950 0.248 0.000 2.507 140 F HA 0.155 4.681 4.527 -0.001 0.000 0.328 140 F C 0.505 176.379 175.800 0.123 0.000 1.136 140 F CA -0.898 57.184 58.000 0.137 0.000 0.930 140 F CB 0.741 39.790 39.000 0.081 0.000 1.166 140 F HN 0.426 nan 8.300 nan 0.000 0.436 141 V N 3.385 123.125 119.914 -0.291 0.000 5.043 141 V HA -0.230 3.889 4.120 -0.001 0.000 0.267 141 V C 0.847 176.883 176.094 -0.097 0.000 0.597 141 V CA 1.205 63.316 62.300 -0.316 0.000 0.703 141 V CB -2.390 29.053 31.823 -0.633 0.000 0.558 141 V HN 2.069 nan 8.190 nan 0.000 1.038 142 G N -1.501 107.310 108.800 0.017 0.000 2.189 142 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.267 142 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.267 142 G C 0.974 175.946 174.900 0.119 0.000 0.975 142 G CA 1.198 46.324 45.100 0.043 0.000 0.644 142 G HN 2.304 nan 8.290 nan 0.000 0.537 143 V N -4.892 115.116 119.914 0.156 0.000 3.251 143 V HA 0.582 4.701 4.120 -0.001 0.000 0.239 143 V C 1.375 177.586 176.094 0.194 0.000 1.332 143 V CA 1.139 63.528 62.300 0.149 0.000 1.224 143 V CB -0.004 31.871 31.823 0.086 0.000 1.004 143 V HN 1.242 nan 8.190 nan 0.000 0.464 144 S N 2.417 118.249 115.700 0.220 0.000 3.356 144 S HA -0.170 4.300 4.470 -0.001 0.000 0.376 144 S C 1.131 175.758 174.600 0.044 0.000 0.924 144 S CA 1.174 59.476 58.200 0.169 0.000 1.316 144 S CB -1.284 62.063 63.200 0.245 0.000 0.922 144 S HN 1.246 nan 8.310 nan 0.000 0.553 145 T N -2.188 112.330 114.554 -0.060 0.000 3.100 145 T HA 0.214 4.563 4.350 -0.001 0.000 0.253 145 T C 0.528 175.247 174.700 0.031 0.000 1.118 145 T CA 0.013 62.064 62.100 -0.081 0.000 1.058 145 T CB -0.269 68.540 68.868 -0.098 0.000 0.953 145 T HN 0.559 nan 8.240 nan 0.000 0.515 146 F N 2.563 122.558 119.950 0.075 0.000 2.733 146 F HA 0.504 5.031 4.527 -0.001 0.000 0.344 146 F C 0.887 176.752 175.800 0.108 0.000 1.179 146 F CA -0.798 57.308 58.000 0.177 0.000 1.316 146 F CB -0.087 38.992 39.000 0.131 0.000 1.577 146 F HN 0.177 nan 8.300 nan 0.000 0.591 147 S N -0.151 115.568 115.700 0.032 0.000 2.537 147 S HA 0.182 4.652 4.470 -0.001 0.000 0.271 147 S C 0.417 174.800 174.600 -0.362 0.000 1.148 147 S CA -0.650 57.505 58.200 -0.075 0.000 0.868 147 S CB 1.795 64.916 63.200 -0.132 0.000 1.115 147 S HN 0.449 nan 8.310 nan 0.000 0.461 148 Q N 0.898 120.567 119.800 -0.218 0.000 2.226 148 Q HA 0.019 4.359 4.340 -0.001 0.000 0.204 148 Q C -0.680 174.975 176.000 -0.574 0.000 0.975 148 Q CA 1.326 56.883 55.803 -0.409 0.000 0.866 148 Q CB 0.077 28.804 28.738 -0.019 0.000 0.915 148 Q HN 0.651 nan 8.270 nan 0.000 0.440 149 Y N -1.591 118.626 120.300 -0.138 0.000 2.492 149 Y HA 0.411 4.960 4.550 -0.001 0.000 0.346 149 Y C -0.133 175.809 175.900 0.070 0.000 0.997 149 Y CA -0.754 57.310 58.100 -0.061 0.000 1.025 149 Y CB 2.510 40.971 38.460 0.002 0.000 1.263 149 Y HN -0.318 nan 8.280 nan 0.000 0.454 150 T N 1.393 116.078 114.554 0.219 0.000 2.865 150 T HA 0.776 5.125 4.350 -0.001 0.000 0.294 150 T C -1.916 172.881 174.700 0.162 0.000 1.119 150 T CA -0.553 61.729 62.100 0.303 0.000 1.007 150 T CB 1.258 70.279 68.868 0.255 0.000 1.225 150 T HN 0.338 nan 8.240 nan 0.000 0.515 151 V N 3.302 123.278 119.914 0.102 0.000 2.540 151 V HA 0.788 4.908 4.120 -0.001 0.000 0.302 151 V C -0.083 176.047 176.094 0.061 0.000 1.035 151 V CA -0.604 61.719 62.300 0.038 0.000 0.873 151 V CB 1.259 33.057 31.823 -0.042 0.000 0.992 151 V HN 0.868 nan 8.190 nan 0.000 0.428 152 V N 0.518 120.450 119.914 0.030 0.000 3.078 152 V HA 0.673 4.793 4.120 -0.001 0.000 0.311 152 V C -0.528 175.559 176.094 -0.011 0.000 1.138 152 V CA -0.894 61.415 62.300 0.016 0.000 1.007 152 V CB 2.270 34.108 31.823 0.025 0.000 1.045 152 V HN 0.738 nan 8.190 nan 0.000 0.432 153 D N 1.714 122.098 120.400 -0.026 0.000 2.399 153 D HA 0.059 4.699 4.640 -0.001 0.000 0.241 153 D C 0.932 177.226 176.300 -0.011 0.000 1.133 153 D CA 0.611 54.598 54.000 -0.022 0.000 0.890 153 D CB 1.859 42.634 40.800 -0.042 0.000 1.201 153 D HN 0.952 nan 8.370 nan 0.000 0.432 154 E N 1.791 121.999 120.200 0.013 0.000 2.160 154 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 154 E C 1.130 177.725 176.600 -0.008 0.000 0.991 154 E CA 1.218 57.627 56.400 0.015 0.000 0.810 154 E CB 0.114 29.846 29.700 0.053 0.000 0.742 154 E HN 0.423 nan 8.360 nan 0.000 0.466 155 N N 0.029 118.715 118.700 -0.023 0.000 2.461 155 N HA -0.010 4.730 4.740 -0.001 0.000 0.188 155 N C 0.412 175.887 175.510 -0.058 0.000 1.134 155 N CA 0.821 53.847 53.050 -0.040 0.000 0.878 155 N CB 0.491 38.947 38.487 -0.052 0.000 0.972 155 N HN 0.126 nan 8.380 nan 0.000 0.456 156 A N -0.184 122.602 122.820 -0.057 0.000 2.713 156 A HA 0.568 4.887 4.320 -0.001 0.000 0.296 156 A C -0.602 176.946 177.584 -0.059 0.000 1.255 156 A CA -0.435 51.556 52.037 -0.075 0.000 0.955 156 A CB 0.214 19.172 19.000 -0.070 0.000 1.149 156 A HN 0.058 nan 8.150 nan 0.000 0.538 157 V N 0.006 119.893 119.914 -0.045 0.000 2.777 157 V HA 0.684 4.803 4.120 -0.001 0.000 0.306 157 V C -0.305 175.774 176.094 -0.026 0.000 1.112 157 V CA -0.427 61.853 62.300 -0.033 0.000 0.917 157 V CB 1.744 33.555 31.823 -0.020 0.000 1.018 157 V HN 0.568 nan 8.190 nan 0.000 0.426 158 A N 3.798 126.604 122.820 -0.023 0.000 2.318 158 A HA 0.726 5.045 4.320 -0.001 0.000 0.324 158 A C -0.377 177.201 177.584 -0.010 0.000 1.170 158 A CA -0.691 51.339 52.037 -0.012 0.000 0.810 158 A CB 1.108 20.106 19.000 -0.004 0.000 1.198 158 A HN 0.787 nan 8.150 nan 0.000 0.484 159 K N 3.014 123.410 120.400 -0.006 0.000 2.339 159 K HA 0.468 4.788 4.320 -0.001 0.000 0.286 159 K C -0.368 176.229 176.600 -0.005 0.000 1.050 159 K CA -0.117 56.167 56.287 -0.006 0.000 0.956 159 K CB 0.142 32.640 32.500 -0.004 0.000 0.990 159 K HN 0.711 nan 8.250 nan 0.000 0.475 160 I N -0.431 120.134 120.570 -0.008 0.000 3.067 160 I HA 0.367 4.536 4.170 -0.001 0.000 0.312 160 I C -0.134 175.980 176.117 -0.006 0.000 1.073 160 I CA -1.191 60.105 61.300 -0.007 0.000 1.016 160 I CB 1.339 39.330 38.000 -0.015 0.000 1.227 160 I HN 0.507 nan 8.210 nan 0.000 0.456 161 D N 2.141 122.541 120.400 -0.001 0.000 2.658 161 D HA -0.065 4.575 4.640 -0.001 0.000 0.230 161 D C 1.090 177.390 176.300 -0.000 0.000 1.118 161 D CA 0.848 54.849 54.000 0.002 0.000 0.848 161 D CB 1.553 42.360 40.800 0.012 0.000 1.160 161 D HN 0.755 nan 8.370 nan 0.000 0.497 162 A N 4.002 126.821 122.820 -0.001 0.000 2.067 162 A HA 0.003 4.323 4.320 -0.001 0.000 0.219 162 A C 1.924 179.508 177.584 -0.000 0.000 1.158 162 A CA 1.571 53.607 52.037 -0.003 0.000 0.661 162 A CB -0.145 18.853 19.000 -0.003 0.000 0.801 162 A HN 0.630 nan 8.150 nan 0.000 0.452 163 A N -0.254 122.569 122.820 0.004 0.000 2.278 163 A HA 0.387 4.707 4.320 -0.001 0.000 0.212 163 A C 0.936 178.533 177.584 0.022 0.000 1.213 163 A CA 0.134 52.177 52.037 0.010 0.000 0.840 163 A CB -0.393 18.611 19.000 0.007 0.000 0.866 163 A HN 0.281 nan 8.150 nan 0.000 0.489 164 S N 2.852 118.562 115.700 0.018 0.000 2.537 164 S HA 0.288 4.757 4.470 -0.001 0.000 0.286 164 S C -2.463 172.140 174.600 0.006 0.000 1.299 164 S CA -0.509 57.703 58.200 0.020 0.000 1.067 164 S CB 0.333 63.519 63.200 -0.023 0.000 0.864 164 S HN 0.385 nan 8.310 nan 0.000 0.494 165 P HA 0.174 nan 4.420 nan 0.000 0.277 165 P C 0.404 177.674 177.300 -0.050 0.000 1.354 165 P CA -0.247 62.861 63.100 0.012 0.000 0.891 165 P CB 0.336 32.080 31.700 0.074 0.000 1.058 166 L N 2.674 123.874 121.223 -0.039 0.000 2.191 166 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 166 L C 2.460 179.305 176.870 -0.041 0.000 1.103 166 L CA 1.298 56.108 54.840 -0.051 0.000 0.769 166 L CB -0.742 41.298 42.059 -0.032 0.000 0.908 166 L HN 0.388 nan 8.230 nan 0.000 0.438 167 E N 1.232 121.421 120.200 -0.020 0.000 2.338 167 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 167 E C 1.471 178.057 176.600 -0.024 0.000 1.007 167 E CA 1.108 57.506 56.400 -0.004 0.000 0.849 167 E CB 0.125 29.832 29.700 0.011 0.000 0.774 167 E HN 0.544 nan 8.360 nan 0.000 0.506 168 K N 0.493 120.851 120.400 -0.069 0.000 2.286 168 K HA 0.051 4.371 4.320 -0.001 0.000 0.203 168 K C 2.256 178.704 176.600 -0.255 0.000 1.078 168 K CA 0.869 57.085 56.287 -0.119 0.000 0.957 168 K CB 0.293 32.751 32.500 -0.070 0.000 1.018 168 K HN 0.098 nan 8.250 nan 0.000 0.484 169 V N 0.708 120.403 119.914 -0.365 0.000 3.305 169 V HA -0.156 3.964 4.120 -0.001 0.000 0.269 169 V C 2.365 178.356 176.094 -0.172 0.000 1.157 169 V CA 1.029 63.080 62.300 -0.414 0.000 1.157 169 V CB -1.577 29.955 31.823 -0.485 0.000 0.772 169 V HN 0.437 nan 8.190 nan 0.000 0.498 170 C N 0.079 119.322 119.300 -0.095 0.000 2.403 170 C HA -0.162 4.298 4.460 -0.001 0.000 0.279 170 C C 2.470 177.473 174.990 0.022 0.000 1.269 170 C CA 0.875 59.881 59.018 -0.019 0.000 1.774 170 C CB -1.994 25.752 27.740 0.009 0.000 1.993 170 C HN 0.576 nan 8.230 nan 0.000 0.496 171 L N 0.596 121.824 121.223 0.010 0.000 2.187 171 L HA -0.092 4.247 4.340 -0.001 0.000 0.213 171 L C 2.677 179.649 176.870 0.170 0.000 1.100 171 L CA 1.513 56.403 54.840 0.084 0.000 0.765 171 L CB -0.592 41.511 42.059 0.072 0.000 0.904 171 L HN 0.373 nan 8.230 nan 0.000 0.437 172 I N -0.065 120.576 120.570 0.118 0.000 2.756 172 I HA -0.137 4.032 4.170 -0.001 0.000 0.262 172 I C 2.385 178.679 176.117 0.295 0.000 1.225 172 I CA 0.870 62.290 61.300 0.199 0.000 1.472 172 I CB -0.447 37.608 38.000 0.091 0.000 1.094 172 I HN 0.222 nan 8.210 nan 0.000 0.454 173 G N -0.830 108.120 108.800 0.250 0.000 2.534 173 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.217 173 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.217 173 G C 1.199 176.413 174.900 0.522 0.000 1.128 173 G CA 0.907 46.184 45.100 0.294 0.000 0.784 173 G HN 0.503 nan 8.290 nan 0.000 0.542 174 C N -2.530 117.097 119.300 0.545 0.000 3.269 174 C HA 0.447 4.907 4.460 -0.001 0.000 0.227 174 C C 2.864 178.142 174.990 0.481 0.000 2.518 174 C CA 1.508 60.951 59.018 0.709 0.000 1.174 174 C CB -0.438 27.629 27.740 0.546 0.000 1.363 174 C HN 0.334 nan 8.230 nan 0.000 0.689 175 G N 0.407 109.389 108.800 0.303 0.000 2.459 175 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.217 175 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.217 175 G C 1.371 176.373 174.900 0.170 0.000 1.183 175 G CA 1.477 46.706 45.100 0.215 0.000 0.776 175 G HN 0.640 nan 8.290 nan 0.000 0.552 176 F N 1.987 121.975 119.950 0.064 0.000 2.113 176 F HA -0.044 4.483 4.527 -0.000 0.000 0.297 176 F C 2.932 178.718 175.800 -0.024 0.000 1.103 176 F CA 1.904 59.894 58.000 -0.017 0.000 1.248 176 F CB -0.171 38.768 39.000 -0.102 0.000 0.999 176 F HN 0.151 nan 8.300 nan 0.000 0.475 177 S N -0.197 115.427 115.700 -0.126 0.000 2.382 177 S HA -0.197 4.272 4.470 -0.001 0.000 0.228 177 S C 1.909 176.381 174.600 -0.213 0.000 1.027 177 S CA 1.769 59.794 58.200 -0.291 0.000 0.991 177 S CB -0.758 62.170 63.200 -0.453 0.000 0.823 177 S HN 0.491 nan 8.310 nan 0.000 0.469 178 T N 1.559 116.054 114.554 -0.098 0.000 2.708 178 T HA -0.039 4.310 4.350 -0.001 0.000 0.266 178 T C 2.090 176.745 174.700 -0.076 0.000 1.037 178 T CA 1.407 63.504 62.100 -0.005 0.000 1.146 178 T CB -0.849 68.142 68.868 0.204 0.000 0.865 178 T HN 0.551 nan 8.240 nan 0.000 0.435 179 G N -0.304 108.429 108.800 -0.112 0.000 2.404 179 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.215 179 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.215 179 G C 1.399 176.134 174.900 -0.276 0.000 1.174 179 G CA 0.635 45.636 45.100 -0.164 0.000 0.780 179 G HN 0.498 nan 8.290 nan 0.000 0.537 180 Y N 1.871 121.829 120.300 -0.570 0.000 2.128 180 Y HA -0.067 4.482 4.550 -0.001 0.000 0.284 180 Y C 2.831 178.522 175.900 -0.349 0.000 1.154 180 Y CA 1.851 59.602 58.100 -0.583 0.000 1.149 180 Y CB -0.502 37.265 38.460 -1.155 0.000 0.976 180 Y HN 0.136 nan 8.280 nan 0.000 0.505 181 G N -1.475 107.221 108.800 -0.174 0.000 2.408 181 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 181 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 181 G C 1.823 176.470 174.900 -0.421 0.000 1.150 181 G CA 0.992 45.790 45.100 -0.504 0.000 0.776 181 G HN 0.435 nan 8.290 nan 0.000 0.542 182 S N 0.912 116.456 115.700 -0.260 0.000 2.400 182 S HA -0.026 4.444 4.470 -0.001 0.000 0.232 182 S C 2.696 177.276 174.600 -0.033 0.000 1.025 182 S CA 1.225 59.363 58.200 -0.103 0.000 0.993 182 S CB -0.235 62.968 63.200 0.005 0.000 0.808 182 S HN 0.595 nan 8.310 nan 0.000 0.478 183 A N 1.143 123.790 122.820 -0.288 0.000 1.855 183 A HA 0.033 4.353 4.320 -0.001 0.000 0.213 183 A C 2.396 179.804 177.584 -0.292 0.000 1.195 183 A CA 1.429 53.285 52.037 -0.302 0.000 0.610 183 A CB -0.805 17.866 19.000 -0.547 0.000 0.837 183 A HN 0.528 nan 8.150 nan 0.000 0.444 184 V N -2.496 117.165 119.914 -0.421 0.000 2.951 184 V HA 0.109 4.228 4.120 -0.001 0.000 0.255 184 V C 1.837 177.772 176.094 -0.265 0.000 1.088 184 V CA 2.287 64.369 62.300 -0.364 0.000 1.109 184 V CB -0.306 31.243 31.823 -0.457 0.000 0.724 184 V HN 0.526 nan 8.190 nan 0.000 0.471 185 K N -0.454 119.758 120.400 -0.314 0.000 2.344 185 K HA 0.235 4.554 4.320 -0.001 0.000 0.200 185 K C 1.798 178.276 176.600 -0.204 0.000 1.132 185 K CA 0.950 57.063 56.287 -0.290 0.000 0.935 185 K CB 0.874 33.060 32.500 -0.524 0.000 1.089 185 K HN 0.312 nan 8.250 nan 0.000 0.496 186 V N 1.276 121.080 119.914 -0.182 0.000 2.300 186 V HA -0.029 4.091 4.120 -0.001 0.000 0.241 186 V C 2.347 178.431 176.094 -0.018 0.000 1.034 186 V CA 1.920 64.169 62.300 -0.085 0.000 1.021 186 V CB -0.339 31.452 31.823 -0.054 0.000 0.662 186 V HN 0.410 nan 8.190 nan 0.000 0.458 187 A N -1.063 121.777 122.820 0.033 0.000 1.930 187 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 187 A C 1.251 178.814 177.584 -0.035 0.000 1.175 187 A CA 1.181 53.257 52.037 0.064 0.000 0.627 187 A CB -0.410 18.662 19.000 0.120 0.000 0.815 187 A HN 0.607 nan 8.150 nan 0.000 0.443 188 K N -0.874 119.445 120.400 -0.136 0.000 3.393 188 K HA -0.108 4.212 4.320 -0.001 0.000 0.272 188 K C -0.526 175.845 176.600 -0.381 0.000 1.004 188 K CA 0.287 56.467 56.287 -0.179 0.000 0.764 188 K CB -2.017 30.443 32.500 -0.066 0.000 1.373 188 K HN 0.250 nan 8.250 nan 0.000 0.458 189 V N 1.778 121.315 119.914 -0.628 0.000 2.644 189 V HA -0.076 4.044 4.120 -0.001 0.000 0.305 189 V C 1.336 177.135 176.094 -0.492 0.000 1.053 189 V CA 0.908 62.571 62.300 -1.063 0.000 1.186 189 V CB 0.712 32.158 31.823 -0.628 0.000 0.895 189 V HN 0.534 nan 8.190 nan 0.000 0.490 190 T N 5.610 119.979 114.554 -0.308 0.000 2.922 190 T HA 0.478 4.828 4.350 -0.001 0.000 0.285 190 T C -2.415 172.285 174.700 -0.000 0.000 1.005 190 T CA -1.928 60.161 62.100 -0.019 0.000 1.061 190 T CB 1.550 70.505 68.868 0.144 0.000 1.007 190 T HN 0.554 nan 8.240 nan 0.000 0.502 191 P HA 0.307 nan 4.420 nan 0.000 0.271 191 P C 1.032 178.354 177.300 0.037 0.000 1.218 191 P CA 0.489 63.596 63.100 0.011 0.000 0.780 191 P CB 0.680 32.384 31.700 0.007 0.000 0.901 192 G N 1.460 110.282 108.800 0.037 0.000 2.225 192 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 192 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 192 G C 0.419 175.357 174.900 0.063 0.000 0.988 192 G CA 0.414 45.540 45.100 0.042 0.000 0.625 192 G HN 0.886 nan 8.290 nan 0.000 0.527 193 S N 0.086 115.848 115.700 0.103 0.000 2.634 193 S HA 0.658 5.128 4.470 -0.001 0.000 0.261 193 S C 0.318 175.005 174.600 0.145 0.000 1.271 193 S CA 0.698 58.995 58.200 0.161 0.000 0.985 193 S CB 1.450 64.864 63.200 0.356 0.000 0.968 193 S HN 1.568 nan 8.310 nan 0.000 0.568 194 T N -1.473 113.171 114.554 0.150 0.000 2.794 194 T HA 0.649 4.998 4.350 -0.001 0.000 0.280 194 T C -0.357 174.460 174.700 0.195 0.000 0.987 194 T CA -0.821 61.354 62.100 0.125 0.000 0.993 194 T CB -0.025 68.884 68.868 0.068 0.000 0.939 194 T HN 0.730 nan 8.240 nan 0.000 0.449 195 C N 2.326 121.740 119.300 0.190 0.000 2.561 195 C HA 0.955 5.415 4.460 -0.001 0.000 0.319 195 C C 0.435 175.539 174.990 0.189 0.000 1.198 195 C CA -0.791 58.390 59.018 0.271 0.000 1.665 195 C CB 0.946 28.882 27.740 0.326 0.000 2.258 195 C HN 1.207 nan 8.230 nan 0.000 0.493 196 A N 1.728 124.690 122.820 0.237 0.000 2.343 196 A HA 0.815 5.134 4.320 -0.001 0.000 0.316 196 A C -1.115 176.653 177.584 0.307 0.000 1.104 196 A CA -0.301 51.829 52.037 0.155 0.000 0.768 196 A CB 0.864 19.935 19.000 0.119 0.000 1.213 196 A HN 0.754 nan 8.150 nan 0.000 0.456 197 V N 2.689 122.698 119.914 0.158 0.000 2.407 197 V HA 0.370 4.489 4.120 -0.001 0.000 0.291 197 V C -1.076 175.097 176.094 0.132 0.000 1.018 197 V CA -0.197 62.249 62.300 0.242 0.000 0.842 197 V CB 0.852 32.739 31.823 0.108 0.000 0.996 197 V HN 0.743 nan 8.190 nan 0.000 0.426 198 F N 3.325 123.367 119.950 0.154 0.000 2.371 198 F HA 0.692 5.219 4.527 -0.001 0.000 0.363 198 F C 0.947 176.822 175.800 0.126 0.000 1.122 198 F CA 0.181 58.257 58.000 0.126 0.000 1.129 198 F CB 1.478 40.547 39.000 0.116 0.000 1.173 198 F HN 0.772 nan 8.300 nan 0.000 0.489 199 G N 4.077 113.021 108.800 0.239 0.000 3.355 199 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.686 199 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.686 199 G C -0.933 174.055 174.900 0.147 0.000 1.097 199 G CA -1.117 44.097 45.100 0.190 0.000 0.881 199 G HN 0.678 nan 8.290 nan 0.000 0.550 200 L N 2.715 124.017 121.223 0.131 0.000 3.168 200 L HA 0.463 4.802 4.340 -0.001 0.000 0.277 200 L C 1.543 178.468 176.870 0.092 0.000 1.308 200 L CA -0.018 54.891 54.840 0.115 0.000 0.976 200 L CB 0.322 42.471 42.059 0.149 0.000 1.383 200 L HN 0.801 nan 8.230 nan 0.000 0.572 201 G N -0.406 108.446 108.800 0.085 0.000 2.516 201 G HA2 0.312 4.272 3.960 -0.001 0.000 0.276 201 G HA3 0.312 4.272 3.960 -0.001 0.000 0.276 201 G C 1.070 176.012 174.900 0.071 0.000 1.390 201 G CA 0.237 45.378 45.100 0.068 0.000 1.050 201 G HN 0.278 nan 8.290 nan 0.000 0.519 202 G N -1.441 107.398 108.800 0.065 0.000 2.442 202 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.219 202 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.219 202 G C 1.595 176.549 174.900 0.091 0.000 1.141 202 G CA 1.485 46.633 45.100 0.081 0.000 0.763 202 G HN 0.409 nan 8.290 nan 0.000 0.554 203 V N 1.304 121.269 119.914 0.084 0.000 2.346 203 V HA 0.022 4.142 4.120 -0.001 0.000 0.244 203 V C 3.142 179.261 176.094 0.043 0.000 1.037 203 V CA 1.777 64.120 62.300 0.072 0.000 1.029 203 V CB -1.049 30.830 31.823 0.093 0.000 0.663 203 V HN 0.414 nan 8.190 nan 0.000 0.454 204 G N 0.128 108.965 108.800 0.062 0.000 2.440 204 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 204 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 204 G C 1.596 176.511 174.900 0.025 0.000 1.154 204 G CA 0.982 46.112 45.100 0.051 0.000 0.767 204 G HN 0.464 nan 8.290 nan 0.000 0.552 205 L N 0.737 121.992 121.223 0.053 0.000 2.141 205 L HA -0.046 4.294 4.340 -0.001 0.000 0.209 205 L C 3.080 179.984 176.870 0.057 0.000 1.094 205 L CA 0.998 55.875 54.840 0.061 0.000 0.763 205 L CB -0.195 41.916 42.059 0.086 0.000 0.908 205 L HN 0.166 nan 8.230 nan 0.000 0.437 206 S N -0.749 114.981 115.700 0.049 0.000 2.406 206 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 206 S C 2.045 176.585 174.600 -0.100 0.000 1.020 206 S CA 0.730 58.946 58.200 0.027 0.000 0.965 206 S CB -0.015 63.159 63.200 -0.044 0.000 0.798 206 S HN 0.146 nan 8.310 nan 0.000 0.488 207 V N 1.593 121.409 119.914 -0.164 0.000 2.295 207 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 207 V C 2.322 178.233 176.094 -0.305 0.000 1.049 207 V CA 1.417 63.506 62.300 -0.352 0.000 1.024 207 V CB -0.769 30.791 31.823 -0.439 0.000 0.648 207 V HN 0.332 nan 8.190 nan 0.000 0.447 208 V N -0.326 119.499 119.914 -0.148 0.000 2.287 208 V HA -0.383 3.737 4.120 -0.001 0.000 0.248 208 V C 2.393 178.463 176.094 -0.040 0.000 1.053 208 V CA 2.649 64.902 62.300 -0.078 0.000 1.027 208 V CB -0.630 31.187 31.823 -0.010 0.000 0.646 208 V HN 0.475 nan 8.190 nan 0.000 0.447 209 M N 0.174 119.791 119.600 0.029 0.000 2.108 209 M HA -0.112 4.368 4.480 -0.001 0.000 0.261 209 M C 2.291 178.642 176.300 0.086 0.000 1.066 209 M CA 2.190 57.570 55.300 0.133 0.000 1.107 209 M CB -0.946 31.829 32.600 0.291 0.000 1.356 209 M HN 0.488 nan 8.290 nan 0.000 0.406 210 G N -0.605 108.132 108.800 -0.104 0.000 2.422 210 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 210 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 210 G C 1.483 176.180 174.900 -0.338 0.000 1.146 210 G CA 0.936 45.744 45.100 -0.487 0.000 0.769 210 G HN 0.471 nan 8.290 nan 0.000 0.547 211 C N -0.099 119.049 119.300 -0.254 0.000 2.440 211 C HA 0.111 4.571 4.460 -0.001 0.000 0.278 211 C C 2.704 177.639 174.990 -0.091 0.000 1.295 211 C CA 1.026 59.938 59.018 -0.177 0.000 1.738 211 C CB -0.491 27.172 27.740 -0.128 0.000 1.987 211 C HN 0.563 nan 8.230 nan 0.000 0.492 212 K N 1.393 121.764 120.400 -0.049 0.000 2.026 212 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 212 K C 2.135 178.744 176.600 0.015 0.000 1.048 212 K CA 1.632 57.921 56.287 0.003 0.000 0.929 212 K CB -0.332 32.190 32.500 0.037 0.000 0.713 212 K HN 0.375 nan 8.250 nan 0.000 0.439 213 A N 0.937 123.775 122.820 0.030 0.000 1.978 213 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 213 A C 2.188 179.766 177.584 -0.010 0.000 1.170 213 A CA 1.865 53.938 52.037 0.060 0.000 0.636 213 A CB -0.672 18.417 19.000 0.148 0.000 0.810 213 A HN 0.495 nan 8.150 nan 0.000 0.448 214 A N -1.880 120.890 122.820 -0.084 0.000 2.206 214 A HA 0.391 4.711 4.320 -0.001 0.000 0.211 214 A C 1.813 179.365 177.584 -0.054 0.000 1.158 214 A CA 1.247 53.225 52.037 -0.098 0.000 0.761 214 A CB -0.943 17.949 19.000 -0.180 0.000 0.801 214 A HN 1.929 nan 8.150 nan 0.000 0.473 215 G N -1.828 106.957 108.800 -0.026 0.000 2.136 215 G HA2 0.096 4.056 3.960 -0.001 0.000 0.242 215 G HA3 0.096 4.056 3.960 -0.001 0.000 0.242 215 G C 0.430 175.330 174.900 0.001 0.000 0.989 215 G CA 0.282 45.379 45.100 -0.005 0.000 0.682 215 G HN 1.621 nan 8.290 nan 0.000 0.522 216 A N -0.160 122.657 122.820 -0.005 0.000 2.531 216 A HA 0.685 5.005 4.320 -0.001 0.000 0.236 216 A C 1.756 179.357 177.584 0.029 0.000 1.062 216 A CA 1.123 53.174 52.037 0.023 0.000 0.760 216 A CB 0.326 19.345 19.000 0.032 0.000 0.995 216 A HN 1.832 nan 8.150 nan 0.000 0.501 217 A N 2.972 125.816 122.820 0.040 0.000 1.929 217 A HA 0.100 4.419 4.320 -0.001 0.000 0.216 217 A C 1.220 178.821 177.584 0.028 0.000 1.176 217 A CA 1.024 53.080 52.037 0.031 0.000 0.628 217 A CB 0.009 19.027 19.000 0.030 0.000 0.816 217 A HN 0.776 nan 8.150 nan 0.000 0.444 218 R N -0.940 119.583 120.500 0.038 0.000 2.538 218 R HA 0.644 4.984 4.340 -0.001 0.000 0.292 218 R C -1.792 174.532 176.300 0.040 0.000 1.008 218 R CA -0.263 55.855 56.100 0.030 0.000 0.896 218 R CB 1.760 32.076 30.300 0.027 0.000 1.187 218 R HN 0.231 nan 8.270 nan 0.000 0.440 219 I N 4.830 125.412 120.570 0.020 0.000 2.448 219 I HA 0.363 4.533 4.170 -0.001 0.000 0.281 219 I C -0.422 175.688 176.117 -0.013 0.000 1.027 219 I CA -0.515 60.798 61.300 0.021 0.000 1.111 219 I CB 1.716 39.723 38.000 0.012 0.000 1.236 219 I HN 0.445 nan 8.210 nan 0.000 0.452 220 I N 5.878 126.436 120.570 -0.019 0.000 2.306 220 I HA 0.459 4.629 4.170 -0.001 0.000 0.288 220 I C 0.551 176.599 176.117 -0.116 0.000 1.036 220 I CA -0.300 60.951 61.300 -0.081 0.000 1.221 220 I CB 1.301 39.248 38.000 -0.088 0.000 1.385 220 I HN 0.586 nan 8.210 nan 0.000 0.472 221 A N 6.925 129.656 122.820 -0.149 0.000 2.289 221 A HA 0.693 5.013 4.320 -0.001 0.000 0.298 221 A C -0.377 177.086 177.584 -0.201 0.000 1.208 221 A CA -0.371 51.585 52.037 -0.134 0.000 0.845 221 A CB 0.694 19.637 19.000 -0.096 0.000 1.125 221 A HN 0.477 nan 8.150 nan 0.000 0.517 222 V N 3.728 123.545 119.914 -0.162 0.000 2.444 222 V HA 0.539 4.659 4.120 -0.001 0.000 0.294 222 V C -0.695 175.438 176.094 0.065 0.000 1.022 222 V CA -0.496 61.705 62.300 -0.165 0.000 0.850 222 V CB 1.541 33.020 31.823 -0.573 0.000 0.992 222 V HN 0.976 nan 8.190 nan 0.000 0.426 223 D N 2.698 123.254 120.400 0.261 0.000 2.803 223 D HA 0.329 4.968 4.640 -0.001 0.000 0.218 223 D C 0.699 177.138 176.300 0.232 0.000 1.245 223 D CA -0.492 53.666 54.000 0.264 0.000 0.821 223 D CB 2.501 43.477 40.800 0.293 0.000 1.626 223 D HN 0.497 nan 8.370 nan 0.000 0.487 224 I N -0.004 120.649 120.570 0.138 0.000 3.001 224 I HA 0.108 4.277 4.170 -0.001 0.000 0.268 224 I C 0.511 176.620 176.117 -0.014 0.000 1.267 224 I CA 0.356 61.708 61.300 0.085 0.000 1.472 224 I CB -0.071 37.980 38.000 0.085 0.000 1.089 224 I HN -0.029 nan 8.210 nan 0.000 0.468 225 N N 2.797 121.454 118.700 -0.072 0.000 2.527 225 N HA 0.110 4.850 4.740 -0.001 0.000 0.236 225 N C 0.766 175.988 175.510 -0.480 0.000 0.999 225 N CA -0.437 52.504 53.050 -0.182 0.000 0.935 225 N CB 1.164 39.593 38.487 -0.096 0.000 1.132 225 N HN 0.382 nan 8.380 nan 0.000 0.511 226 K N 1.554 121.579 120.400 -0.626 0.000 2.362 226 K HA -0.006 4.314 4.320 -0.001 0.000 0.200 226 K C 0.259 176.424 176.600 -0.725 0.000 1.046 226 K CA 1.020 56.604 56.287 -1.172 0.000 0.952 226 K CB 0.309 32.450 32.500 -0.599 0.000 0.753 226 K HN 0.242 nan 8.250 nan 0.000 0.466 227 D N 1.370 121.551 120.400 -0.366 0.000 2.310 227 D HA -0.082 4.558 4.640 -0.001 0.000 0.212 227 D C 1.191 177.418 176.300 -0.121 0.000 0.965 227 D CA 0.757 54.651 54.000 -0.177 0.000 0.879 227 D CB 0.127 40.864 40.800 -0.105 0.000 0.921 227 D HN 0.205 nan 8.370 nan 0.000 0.510 228 K N 0.088 120.384 120.400 -0.174 0.000 2.418 228 K HA 0.021 4.340 4.320 -0.001 0.000 0.195 228 K C 1.596 178.305 176.600 0.183 0.000 1.035 228 K CA 0.037 56.326 56.287 0.003 0.000 1.003 228 K CB -0.142 32.380 32.500 0.037 0.000 0.793 228 K HN 0.165 nan 8.250 nan 0.000 0.494 229 F N 1.350 121.312 119.950 0.021 0.000 2.186 229 F HA -0.027 4.499 4.527 -0.001 0.000 0.299 229 F C 2.404 178.215 175.800 0.019 0.000 1.090 229 F CA 0.291 58.303 58.000 0.019 0.000 1.307 229 F CB -1.307 37.704 39.000 0.017 0.000 1.019 229 F HN -0.029 nan 8.300 nan 0.000 0.489 230 A N -0.060 122.882 122.820 0.202 0.000 1.877 230 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 230 A C 2.259 179.902 177.584 0.098 0.000 1.186 230 A CA 1.959 54.070 52.037 0.122 0.000 0.620 230 A CB -0.681 18.367 19.000 0.080 0.000 0.822 230 A HN 0.237 nan 8.150 nan 0.000 0.443 231 K N -0.170 120.287 120.400 0.095 0.000 2.097 231 K HA 0.053 4.373 4.320 -0.001 0.000 0.205 231 K C 2.031 178.683 176.600 0.087 0.000 1.050 231 K CA 1.286 57.622 56.287 0.081 0.000 0.938 231 K CB -0.412 32.132 32.500 0.074 0.000 0.718 231 K HN 0.365 nan 8.250 nan 0.000 0.442 232 A N 0.999 123.884 122.820 0.109 0.000 1.877 232 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 232 A C 1.899 179.518 177.584 0.057 0.000 1.186 232 A CA 1.845 53.935 52.037 0.088 0.000 0.620 232 A CB -0.426 18.639 19.000 0.108 0.000 0.822 232 A HN 0.290 nan 8.150 nan 0.000 0.443 233 K N -0.674 119.761 120.400 0.058 0.000 2.057 233 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 233 K C 2.128 178.752 176.600 0.041 0.000 1.049 233 K CA 1.393 57.702 56.287 0.036 0.000 0.931 233 K CB -0.174 32.347 32.500 0.036 0.000 0.714 233 K HN 0.702 nan 8.250 nan 0.000 0.440 234 E N 1.091 121.322 120.200 0.051 0.000 2.130 234 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 234 E C 1.495 178.127 176.600 0.053 0.000 0.998 234 E CA 1.006 57.435 56.400 0.049 0.000 0.806 234 E CB 0.070 29.801 29.700 0.052 0.000 0.738 234 E HN 0.264 nan 8.360 nan 0.000 0.459 235 L N -1.108 120.150 121.223 0.060 0.000 2.592 235 L HA 0.230 4.570 4.340 -0.001 0.000 0.227 235 L C 1.320 178.225 176.870 0.058 0.000 1.127 235 L CA 0.482 55.364 54.840 0.070 0.000 0.884 235 L CB 0.636 42.745 42.059 0.083 0.000 1.065 235 L HN 0.426 nan 8.230 nan 0.000 0.457 236 G N -0.551 108.275 108.800 0.042 0.000 2.227 236 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.168 236 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.168 236 G C 0.378 175.287 174.900 0.014 0.000 1.006 236 G CA -0.227 44.891 45.100 0.030 0.000 0.684 236 G HN 0.344 nan 8.290 nan 0.000 0.489 237 A N 0.812 123.638 122.820 0.009 0.000 2.498 237 A HA 0.582 4.901 4.320 -0.001 0.000 0.239 237 A C 1.616 179.189 177.584 -0.018 0.000 1.068 237 A CA 1.657 53.687 52.037 -0.013 0.000 0.766 237 A CB 0.284 19.268 19.000 -0.028 0.000 1.003 237 A HN 1.330 nan 8.150 nan 0.000 0.497 238 T N -0.423 114.116 114.554 -0.026 0.000 3.037 238 T HA 0.281 4.631 4.350 -0.001 0.000 0.252 238 T C 0.385 175.057 174.700 -0.046 0.000 1.073 238 T CA 0.783 62.868 62.100 -0.024 0.000 1.091 238 T CB -0.030 68.830 68.868 -0.012 0.000 0.935 238 T HN 0.724 nan 8.240 nan 0.000 0.488 239 E N -0.780 119.372 120.200 -0.080 0.000 2.392 239 E HA 0.577 4.927 4.350 -0.001 0.000 0.279 239 E C -1.745 174.724 176.600 -0.219 0.000 0.964 239 E CA -0.990 55.339 56.400 -0.119 0.000 0.777 239 E CB 2.348 31.993 29.700 -0.091 0.000 1.249 239 E HN 0.160 nan 8.360 nan 0.000 0.449 240 C N 2.530 121.619 119.300 -0.352 0.000 2.441 240 C HA 0.711 5.170 4.460 -0.001 0.000 0.318 240 C C -0.514 174.075 174.990 -0.667 0.000 1.222 240 C CA -0.675 57.898 59.018 -0.741 0.000 1.474 240 C CB -0.128 26.781 27.740 -1.385 0.000 2.125 240 C HN 0.625 nan 8.230 nan 0.000 0.479 241 I N 0.827 121.097 120.570 -0.500 0.000 2.730 241 I HA 0.640 4.809 4.170 -0.001 0.000 0.298 241 I C -1.074 175.142 176.117 0.164 0.000 1.089 241 I CA -0.393 60.856 61.300 -0.085 0.000 1.041 241 I CB 1.963 39.967 38.000 0.007 0.000 1.235 241 I HN 0.480 nan 8.210 nan 0.000 0.423 242 N N 5.643 124.567 118.700 0.374 0.000 2.476 242 N HA 0.479 5.219 4.740 -0.001 0.000 0.257 242 N C -2.190 173.542 175.510 0.371 0.000 0.970 242 N CA -2.528 50.751 53.050 0.381 0.000 0.938 242 N CB 1.983 40.671 38.487 0.334 0.000 1.144 242 N HN 0.350 nan 8.380 nan 0.000 0.500 243 P HA -0.137 nan 4.420 nan 0.000 0.217 243 P C 0.719 178.193 177.300 0.290 0.000 1.148 243 P CA 1.378 64.647 63.100 0.282 0.000 0.828 243 P CB 0.355 32.162 31.700 0.179 0.000 0.783 244 Q N -0.900 119.016 119.800 0.194 0.000 2.364 244 Q HA -0.150 4.190 4.340 -0.001 0.000 0.209 244 Q C 1.173 177.222 176.000 0.081 0.000 0.977 244 Q CA 0.923 56.800 55.803 0.123 0.000 0.885 244 Q CB -0.474 28.312 28.738 0.081 0.000 0.941 244 Q HN 0.335 nan 8.270 nan 0.000 0.464 245 D N -0.689 119.739 120.400 0.047 0.000 2.312 245 D HA -0.059 4.581 4.640 -0.001 0.000 0.211 245 D C -0.386 175.728 176.300 -0.309 0.000 0.964 245 D CA 0.910 54.790 54.000 -0.200 0.000 0.877 245 D CB 0.145 40.708 40.800 -0.395 0.000 0.924 245 D HN 0.192 nan 8.370 nan 0.000 0.515 246 Y N -0.005 120.314 120.300 0.033 0.000 2.409 246 Y HA 0.285 4.834 4.550 -0.001 0.000 0.339 246 Y C 1.485 177.399 175.900 0.024 0.000 1.033 246 Y CA -0.849 57.266 58.100 0.026 0.000 1.094 246 Y CB 1.618 40.093 38.460 0.026 0.000 1.210 246 Y HN -0.397 nan 8.280 nan 0.000 0.456 247 K N 1.215 121.716 120.400 0.168 0.000 2.217 247 K HA -0.012 4.308 4.320 -0.001 0.000 0.202 247 K C -0.039 176.627 176.600 0.108 0.000 1.051 247 K CA 0.870 57.223 56.287 0.110 0.000 0.952 247 K CB 0.128 32.672 32.500 0.072 0.000 0.736 247 K HN 0.529 nan 8.250 nan 0.000 0.453 248 K N 1.320 121.801 120.400 0.134 0.000 2.118 248 K HA 0.197 4.517 4.320 -0.001 0.000 0.264 248 K C -2.578 174.048 176.600 0.044 0.000 1.000 248 K CA -2.155 54.172 56.287 0.066 0.000 0.929 248 K CB 0.655 33.177 32.500 0.036 0.000 1.021 248 K HN -0.215 nan 8.250 nan 0.000 0.463 249 P HA -0.033 nan 4.420 nan 0.000 0.269 249 P C 0.425 177.705 177.300 -0.033 0.000 1.209 249 P CA -0.131 62.974 63.100 0.009 0.000 0.776 249 P CB 0.428 32.128 31.700 0.001 0.000 0.876 250 I N 2.362 122.923 120.570 -0.014 0.000 2.361 250 I HA -0.261 3.909 4.170 -0.001 0.000 0.251 250 I C 2.070 178.168 176.117 -0.032 0.000 1.133 250 I CA 1.566 62.824 61.300 -0.071 0.000 1.413 250 I CB -0.668 37.360 38.000 0.046 0.000 1.073 250 I HN 0.367 nan 8.210 nan 0.000 0.424 251 Q N 0.319 120.134 119.800 0.026 0.000 2.170 251 Q HA -0.250 4.090 4.340 -0.001 0.000 0.203 251 Q C 1.779 177.755 176.000 -0.041 0.000 0.976 251 Q CA 1.941 57.752 55.803 0.014 0.000 0.858 251 Q CB -0.878 27.852 28.738 -0.014 0.000 0.907 251 Q HN 0.627 nan 8.270 nan 0.000 0.433 252 E N 0.619 120.785 120.200 -0.057 0.000 2.072 252 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 252 E C 2.291 178.839 176.600 -0.087 0.000 0.982 252 E CA 1.123 57.484 56.400 -0.064 0.000 0.803 252 E CB 0.089 29.760 29.700 -0.049 0.000 0.755 252 E HN 0.167 nan 8.360 nan 0.000 0.453 253 V N 1.615 121.441 119.914 -0.147 0.000 2.287 253 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 253 V C 2.338 178.335 176.094 -0.162 0.000 1.053 253 V CA 1.609 63.772 62.300 -0.229 0.000 1.027 253 V CB -0.453 31.040 31.823 -0.551 0.000 0.646 253 V HN 0.253 nan 8.190 nan 0.000 0.447 254 L N -0.737 120.403 121.223 -0.137 0.000 2.056 254 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 254 L C 2.597 179.434 176.870 -0.055 0.000 1.078 254 L CA 1.643 56.429 54.840 -0.089 0.000 0.749 254 L CB -0.565 41.464 42.059 -0.051 0.000 0.901 254 L HN 0.259 nan 8.230 nan 0.000 0.433 255 K N 0.089 120.457 120.400 -0.053 0.000 2.063 255 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 255 K C 1.957 178.535 176.600 -0.038 0.000 1.048 255 K CA 1.659 57.917 56.287 -0.049 0.000 0.928 255 K CB -0.121 32.337 32.500 -0.070 0.000 0.713 255 K HN 0.345 nan 8.250 nan 0.000 0.442 256 E N 0.158 120.332 120.200 -0.042 0.000 2.274 256 E HA -0.075 4.274 4.350 -0.001 0.000 0.194 256 E C 1.759 178.348 176.600 -0.018 0.000 0.996 256 E CA 0.784 57.168 56.400 -0.028 0.000 0.840 256 E CB 0.071 29.756 29.700 -0.026 0.000 0.772 256 E HN 0.285 nan 8.360 nan 0.000 0.491 257 M N -0.207 119.376 119.600 -0.027 0.000 2.492 257 M HA -0.032 4.447 4.480 -0.001 0.000 0.262 257 M C 1.218 177.512 176.300 -0.009 0.000 1.090 257 M CA 1.068 56.357 55.300 -0.019 0.000 1.110 257 M CB 0.399 32.978 32.600 -0.034 0.000 1.407 257 M HN 0.045 nan 8.290 nan 0.000 0.470 258 T N -4.736 109.815 114.554 -0.004 0.000 3.393 258 T HA 0.208 4.558 4.350 -0.001 0.000 0.298 258 T C -0.014 174.703 174.700 0.028 0.000 1.004 258 T CA -0.363 61.743 62.100 0.010 0.000 0.956 258 T CB -0.004 68.871 68.868 0.013 0.000 1.182 258 T HN 0.277 nan 8.240 nan 0.000 0.497 259 D N 0.786 121.200 120.400 0.024 0.000 2.746 259 D HA -0.101 4.538 4.640 -0.001 0.000 0.236 259 D C 1.240 177.593 176.300 0.089 0.000 1.129 259 D CA 1.944 55.968 54.000 0.041 0.000 0.691 259 D CB -1.483 39.337 40.800 0.033 0.000 1.077 259 D HN 1.250 nan 8.370 nan 0.000 0.432 260 G N -1.885 106.941 108.800 0.043 0.000 2.179 260 G HA2 0.339 4.299 3.960 -0.001 0.000 0.220 260 G HA3 0.339 4.299 3.960 -0.001 0.000 0.220 260 G C 1.030 175.895 174.900 -0.059 0.000 0.990 260 G CA 0.554 45.643 45.100 -0.018 0.000 0.646 260 G HN 1.795 nan 8.290 nan 0.000 0.517 261 G N -2.036 106.789 108.800 0.043 0.000 2.326 261 G HA2 0.535 4.494 3.960 -0.001 0.000 0.413 261 G HA3 0.535 4.494 3.960 -0.001 0.000 0.413 261 G C -0.097 174.835 174.900 0.053 0.000 1.444 261 G CA 0.255 45.365 45.100 0.015 0.000 1.002 261 G HN 1.849 nan 8.290 nan 0.000 0.649 262 V N -1.164 118.761 119.914 0.018 0.000 3.133 262 V HA 0.540 4.660 4.120 -0.001 0.000 0.305 262 V C 0.999 177.057 176.094 -0.061 0.000 1.084 262 V CA 0.603 62.909 62.300 0.011 0.000 1.089 262 V CB 1.476 33.326 31.823 0.045 0.000 1.073 262 V HN 0.692 nan 8.190 nan 0.000 0.477 263 D N 0.590 120.931 120.400 -0.099 0.000 2.194 263 D HA 0.099 4.739 4.640 -0.001 0.000 0.204 263 D C -0.124 175.697 176.300 -0.799 0.000 0.964 263 D CA 1.775 55.541 54.000 -0.390 0.000 0.846 263 D CB 0.118 40.742 40.800 -0.294 0.000 0.962 263 D HN 0.572 nan 8.370 nan 0.000 0.490 264 F N 0.091 120.022 119.950 -0.032 0.000 2.585 264 F HA 0.210 4.736 4.527 -0.001 0.000 0.319 264 F C -0.141 175.556 175.800 -0.172 0.000 1.165 264 F CA -1.019 56.892 58.000 -0.149 0.000 0.949 264 F CB 1.946 40.907 39.000 -0.065 0.000 1.218 264 F HN -0.341 nan 8.300 nan 0.000 0.453 265 S N 1.903 117.489 115.700 -0.190 0.000 2.532 265 S HA 0.873 5.343 4.470 -0.001 0.000 0.301 265 S C -1.269 173.133 174.600 -0.329 0.000 1.083 265 S CA -0.689 57.472 58.200 -0.066 0.000 1.025 265 S CB 1.626 64.859 63.200 0.055 0.000 1.056 265 S HN 0.340 nan 8.310 nan 0.000 0.494 266 F N 0.632 120.726 119.950 0.239 0.000 2.539 266 F HA 0.473 4.999 4.527 -0.001 0.000 0.318 266 F C 0.267 176.196 175.800 0.215 0.000 1.135 266 F CA -0.637 57.474 58.000 0.185 0.000 0.915 266 F CB 1.898 40.985 39.000 0.145 0.000 1.176 266 F HN 0.585 nan 8.300 nan 0.000 0.440 267 E N 3.027 123.377 120.200 0.249 0.000 2.109 267 E HA 0.406 4.756 4.350 -0.001 0.000 0.278 267 E C -0.834 175.893 176.600 0.211 0.000 0.954 267 E CA -0.165 56.334 56.400 0.165 0.000 0.779 267 E CB 1.665 31.379 29.700 0.023 0.000 1.093 267 E HN 0.521 nan 8.360 nan 0.000 0.401 268 V N 6.438 126.495 119.914 0.239 0.000 2.778 268 V HA 0.231 4.351 4.120 -0.001 0.000 0.356 268 V C 0.787 176.989 176.094 0.180 0.000 1.283 268 V CA -0.056 62.361 62.300 0.195 0.000 1.247 268 V CB -0.408 31.520 31.823 0.176 0.000 1.408 268 V HN 0.620 nan 8.190 nan 0.000 0.620 269 I N 0.451 121.126 120.570 0.175 0.000 3.739 269 I HA 0.549 4.719 4.170 -0.001 0.000 0.272 269 I C 1.601 177.822 176.117 0.175 0.000 1.167 269 I CA 0.772 62.174 61.300 0.171 0.000 1.386 269 I CB 0.592 38.694 38.000 0.171 0.000 1.490 269 I HN 0.446 nan 8.210 nan 0.000 0.452 270 G N 2.348 111.227 108.800 0.131 0.000 2.226 270 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.176 270 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.176 270 G C -0.332 174.597 174.900 0.049 0.000 1.042 270 G CA -0.533 44.620 45.100 0.089 0.000 0.732 270 G HN 0.351 nan 8.290 nan 0.000 0.494 271 Q N -0.976 118.857 119.800 0.054 0.000 2.356 271 Q HA 0.622 4.961 4.340 -0.001 0.000 0.270 271 Q C 0.923 176.937 176.000 0.024 0.000 1.058 271 Q CA -1.137 54.690 55.803 0.039 0.000 0.802 271 Q CB 1.792 30.566 28.738 0.060 0.000 1.303 271 Q HN 0.077 nan 8.270 nan 0.000 0.444 272 L N 1.599 122.833 121.223 0.019 0.000 2.083 272 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 272 L C 1.731 178.606 176.870 0.009 0.000 1.083 272 L CA 2.028 56.880 54.840 0.021 0.000 0.752 272 L CB -0.341 41.731 42.059 0.021 0.000 0.899 272 L HN 0.783 nan 8.230 nan 0.000 0.433 273 D N -1.317 119.089 120.400 0.009 0.000 2.117 273 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 273 D C 2.092 178.372 176.300 -0.034 0.000 0.987 273 D CA 1.732 55.732 54.000 -0.000 0.000 0.829 273 D CB 0.120 40.933 40.800 0.022 0.000 0.961 273 D HN 0.410 nan 8.370 nan 0.000 0.460 274 T N -2.080 112.454 114.554 -0.033 0.000 2.985 274 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 274 T C 2.157 176.689 174.700 -0.280 0.000 1.076 274 T CA 0.641 62.659 62.100 -0.136 0.000 1.135 274 T CB -0.352 68.504 68.868 -0.020 0.000 0.890 274 T HN 0.118 nan 8.240 nan 0.000 0.480 275 M N 0.089 119.617 119.600 -0.121 0.000 2.117 275 M HA 0.048 4.528 4.480 -0.001 0.000 0.262 275 M C 2.455 178.691 176.300 -0.107 0.000 1.065 275 M CA 1.644 56.904 55.300 -0.065 0.000 1.114 275 M CB -0.477 32.173 32.600 0.084 0.000 1.361 275 M HN 0.230 nan 8.290 nan 0.000 0.408 276 M N 0.574 120.114 119.600 -0.101 0.000 2.086 276 M HA -0.102 4.378 4.480 -0.001 0.000 0.261 276 M C 2.183 178.349 176.300 -0.224 0.000 1.067 276 M CA 2.125 57.331 55.300 -0.156 0.000 1.116 276 M CB -0.542 32.002 32.600 -0.093 0.000 1.348 276 M HN 0.225 nan 8.290 nan 0.000 0.407 277 A N -1.586 121.101 122.820 -0.222 0.000 1.933 277 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 277 A C 2.327 179.722 177.584 -0.316 0.000 1.175 277 A CA 2.121 54.038 52.037 -0.199 0.000 0.628 277 A CB -1.308 17.630 19.000 -0.104 0.000 0.814 277 A HN 0.581 nan 8.150 nan 0.000 0.444 278 S N -0.758 114.570 115.700 -0.620 0.000 2.368 278 S HA -0.142 4.328 4.470 -0.001 0.000 0.225 278 S C 1.942 176.367 174.600 -0.291 0.000 1.030 278 S CA 1.508 59.367 58.200 -0.569 0.000 0.999 278 S CB -0.459 62.352 63.200 -0.649 0.000 0.844 278 S HN 0.499 nan 8.310 nan 0.000 0.459 279 L N 1.703 122.704 121.223 -0.369 0.000 2.017 279 L HA 0.072 4.412 4.340 -0.001 0.000 0.208 279 L C 2.071 178.729 176.870 -0.354 0.000 1.073 279 L CA 1.815 56.354 54.840 -0.502 0.000 0.745 279 L CB -0.680 40.822 42.059 -0.928 0.000 0.894 279 L HN 0.395 nan 8.230 nan 0.000 0.432 280 L N -0.571 120.481 121.223 -0.284 0.000 2.362 280 L HA -0.178 4.161 4.340 -0.001 0.000 0.219 280 L C 2.604 179.390 176.870 -0.141 0.000 1.134 280 L CA 0.924 55.641 54.840 -0.206 0.000 0.807 280 L CB -0.761 41.199 42.059 -0.164 0.000 0.927 280 L HN 0.649 nan 8.230 nan 0.000 0.447 281 C N -1.769 117.474 119.300 -0.095 0.000 2.594 281 C HA 0.167 4.626 4.460 -0.001 0.000 0.265 281 C C 1.693 176.659 174.990 -0.041 0.000 1.351 281 C CA -1.440 57.563 59.018 -0.025 0.000 1.744 281 C CB -1.814 25.989 27.740 0.106 0.000 1.890 281 C HN 0.614 nan 8.230 nan 0.000 0.551 282 C N 1.365 120.614 119.300 -0.086 0.000 2.466 282 C HA 0.438 4.898 4.460 -0.001 0.000 0.379 282 C C 0.691 175.632 174.990 -0.083 0.000 1.251 282 C CA -0.714 58.252 59.018 -0.088 0.000 2.263 282 C CB -0.418 27.240 27.740 -0.137 0.000 2.511 282 C HN 0.686 nan 8.230 nan 0.000 0.573 283 H N 2.242 121.231 119.070 -0.136 0.000 2.928 283 H HA 0.038 4.594 4.556 -0.001 0.000 0.338 283 H C 1.381 176.636 175.328 -0.122 0.000 1.047 283 H CA 1.538 57.516 56.048 -0.116 0.000 1.435 283 H CB 0.870 30.565 29.762 -0.112 0.000 1.428 283 H HN 0.977 nan 8.280 nan 0.000 0.590 284 E N 3.101 123.159 120.200 -0.237 0.000 2.333 284 E HA -0.088 4.262 4.350 -0.001 0.000 0.198 284 E C 1.175 177.802 176.600 0.045 0.000 1.007 284 E CA 0.957 57.296 56.400 -0.101 0.000 0.845 284 E CB 0.149 29.747 29.700 -0.169 0.000 0.766 284 E HN 0.542 nan 8.360 nan 0.000 0.507 285 A N 0.759 123.760 122.820 0.301 0.000 2.063 285 A HA 0.118 4.437 4.320 -0.001 0.000 0.211 285 A C 2.064 179.660 177.584 0.021 0.000 1.177 285 A CA 0.541 52.665 52.037 0.144 0.000 0.759 285 A CB 0.108 19.194 19.000 0.143 0.000 0.857 285 A HN 0.612 nan 8.150 nan 0.000 0.468 286 C N -2.604 116.691 119.300 -0.007 0.000 3.626 286 C HA 0.592 5.052 4.460 -0.001 0.000 0.276 286 C C 1.087 175.957 174.990 -0.201 0.000 1.694 286 C CA -0.380 58.557 59.018 -0.135 0.000 1.785 286 C CB -0.724 26.883 27.740 -0.221 0.000 3.152 286 C HN 0.502 nan 8.230 nan 0.000 0.571 287 G N 0.918 109.631 108.800 -0.145 0.000 2.420 287 G HA2 0.553 4.513 3.960 -0.001 0.000 0.284 287 G HA3 0.553 4.513 3.960 -0.001 0.000 0.284 287 G C -0.787 173.962 174.900 -0.251 0.000 1.177 287 G CA 0.125 45.084 45.100 -0.235 0.000 0.841 287 G HN 0.329 nan 8.290 nan 0.000 0.527 288 T N 0.321 114.671 114.554 -0.341 0.000 2.841 288 T HA 0.508 4.858 4.350 -0.001 0.000 0.285 288 T C -0.402 174.200 174.700 -0.163 0.000 0.991 288 T CA -0.300 61.685 62.100 -0.190 0.000 0.966 288 T CB 1.519 70.312 68.868 -0.124 0.000 0.962 288 T HN 0.498 nan 8.240 nan 0.000 0.438 289 S N 2.648 118.301 115.700 -0.078 0.000 2.449 289 S HA 0.691 5.160 4.470 -0.001 0.000 0.310 289 S C -0.580 174.062 174.600 0.070 0.000 1.096 289 S CA -0.543 57.618 58.200 -0.066 0.000 1.095 289 S CB 0.533 63.666 63.200 -0.111 0.000 1.007 289 S HN 0.478 nan 8.310 nan 0.000 0.474 290 V N 6.652 126.520 119.914 -0.077 0.000 2.417 290 V HA 0.484 4.604 4.120 -0.001 0.000 0.291 290 V C -0.151 176.002 176.094 0.099 0.000 1.024 290 V CA -0.719 61.586 62.300 0.009 0.000 0.861 290 V CB 1.521 33.332 31.823 -0.020 0.000 0.985 290 V HN 0.814 nan 8.190 nan 0.000 0.436 291 I N 4.864 125.481 120.570 0.078 0.000 2.325 291 I HA 0.238 4.407 4.170 -0.001 0.000 0.291 291 I C 0.704 176.866 176.117 0.074 0.000 1.019 291 I CA 0.019 61.361 61.300 0.070 0.000 1.302 291 I CB 1.447 39.433 38.000 -0.024 0.000 1.401 291 I HN 0.416 nan 8.210 nan 0.000 0.485 292 V N 5.152 125.139 119.914 0.121 0.000 2.911 292 V HA 0.154 4.274 4.120 -0.001 0.000 0.237 292 V C 1.392 177.553 176.094 0.113 0.000 1.156 292 V CA 0.358 62.732 62.300 0.123 0.000 1.180 292 V CB -0.116 31.801 31.823 0.157 0.000 0.932 292 V HN 0.858 nan 8.190 nan 0.000 0.483 293 G N 0.813 109.686 108.800 0.123 0.000 2.559 293 G HA2 0.320 4.279 3.960 -0.001 0.000 0.235 293 G HA3 0.320 4.279 3.960 -0.001 0.000 0.235 293 G C -0.480 174.475 174.900 0.091 0.000 1.266 293 G CA 0.079 45.257 45.100 0.130 0.000 0.847 293 G HN 0.143 nan 8.290 nan 0.000 0.583 294 V N 5.178 125.158 119.914 0.110 0.000 2.364 294 V HA 0.273 4.392 4.120 -0.001 0.000 0.272 294 V C -1.482 174.564 176.094 -0.080 0.000 1.036 294 V CA -1.259 61.056 62.300 0.025 0.000 0.880 294 V CB 1.358 33.217 31.823 0.061 0.000 0.991 294 V HN 0.688 nan 8.190 nan 0.000 0.460 295 P HA 0.334 nan 4.420 nan 0.000 0.274 295 P C -2.775 174.445 177.300 -0.134 0.000 1.237 295 P CA -1.921 61.127 63.100 -0.086 0.000 0.793 295 P CB -0.004 31.668 31.700 -0.047 0.000 0.977 296 P HA 0.045 nan 4.420 nan 0.000 0.268 296 P C -0.265 176.997 177.300 -0.064 0.000 1.205 296 P CA 0.343 63.381 63.100 -0.105 0.000 0.771 296 P CB 0.060 31.722 31.700 -0.063 0.000 0.858 297 D N 1.695 122.065 120.400 -0.050 0.000 2.583 297 D HA -0.070 4.570 4.640 -0.001 0.000 0.232 297 D C 0.339 176.625 176.300 -0.023 0.000 1.128 297 D CA 0.959 54.941 54.000 -0.030 0.000 0.859 297 D CB -0.134 40.657 40.800 -0.014 0.000 1.169 297 D HN 0.330 nan 8.370 nan 0.000 0.481 298 S N 1.058 116.745 115.700 -0.023 0.000 3.559 298 S HA -0.249 4.220 4.470 -0.001 0.000 0.369 298 S C 0.004 174.596 174.600 -0.014 0.000 0.987 298 S CA 0.612 58.802 58.200 -0.018 0.000 1.187 298 S CB -1.052 62.142 63.200 -0.011 0.000 0.914 298 S HN 0.521 nan 8.310 nan 0.000 0.480 299 Q N 0.459 120.249 119.800 -0.016 0.000 2.337 299 Q HA 0.458 4.797 4.340 -0.001 0.000 0.266 299 Q C -0.105 175.892 176.000 -0.004 0.000 1.023 299 Q CA -0.516 55.282 55.803 -0.008 0.000 0.829 299 Q CB 1.348 30.082 28.738 -0.008 0.000 1.306 299 Q HN 0.456 nan 8.270 nan 0.000 0.449 300 N N 1.933 120.635 118.700 0.004 0.000 2.430 300 N HA 0.485 5.224 4.740 -0.001 0.000 0.298 300 N C -1.074 174.452 175.510 0.027 0.000 1.130 300 N CA -0.515 52.543 53.050 0.012 0.000 0.894 300 N CB 1.411 39.904 38.487 0.010 0.000 1.209 300 N HN 0.240 nan 8.380 nan 0.000 0.503 301 L N 0.843 122.097 121.223 0.051 0.000 2.322 301 L HA 0.282 4.622 4.340 -0.001 0.000 0.279 301 L C 0.476 177.384 176.870 0.063 0.000 1.036 301 L CA -0.500 54.383 54.840 0.071 0.000 0.807 301 L CB 1.729 43.876 42.059 0.146 0.000 1.226 301 L HN 0.432 nan 8.230 nan 0.000 0.433 302 S N 4.047 119.770 115.700 0.038 0.000 2.416 302 S HA 0.475 4.945 4.470 -0.001 0.000 0.287 302 S C -0.407 174.204 174.600 0.019 0.000 1.139 302 S CA -0.611 57.604 58.200 0.025 0.000 1.058 302 S CB -0.114 63.091 63.200 0.008 0.000 0.967 302 S HN 0.303 nan 8.310 nan 0.000 0.495 303 I N 5.397 125.988 120.570 0.034 0.000 2.418 303 I HA 0.304 4.474 4.170 -0.001 0.000 0.287 303 I C 0.051 176.171 176.117 0.005 0.000 1.008 303 I CA -0.822 60.491 61.300 0.021 0.000 1.104 303 I CB 1.463 39.531 38.000 0.114 0.000 1.264 303 I HN 0.586 nan 8.210 nan 0.000 0.438 304 N N 9.325 128.008 118.700 -0.028 0.000 2.411 304 N HA 0.230 4.969 4.740 -0.001 0.000 0.259 304 N C -1.756 173.737 175.510 -0.028 0.000 1.103 304 N CA -1.614 51.419 53.050 -0.028 0.000 0.954 304 N CB 1.530 39.992 38.487 -0.042 0.000 1.085 304 N HN 0.260 nan 8.380 nan 0.000 0.485 305 P HA -0.078 nan 4.420 nan 0.000 0.230 305 P C 1.342 178.632 177.300 -0.017 0.000 1.158 305 P CA 0.501 63.601 63.100 0.000 0.000 0.769 305 P CB 0.230 31.937 31.700 0.012 0.000 0.807 306 M N -0.473 119.110 119.600 -0.028 0.000 2.267 306 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 306 M C 1.770 178.037 176.300 -0.054 0.000 1.063 306 M CA 1.486 56.764 55.300 -0.036 0.000 1.090 306 M CB -1.259 31.319 32.600 -0.037 0.000 1.392 306 M HN -0.163 nan 8.290 nan 0.000 0.422 307 L N -1.306 119.872 121.223 -0.074 0.000 2.127 307 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 307 L C 1.954 178.766 176.870 -0.098 0.000 1.089 307 L CA 1.021 55.794 54.840 -0.111 0.000 0.757 307 L CB -0.656 41.300 42.059 -0.171 0.000 0.899 307 L HN 0.353 nan 8.230 nan 0.000 0.434 308 L N -1.587 119.601 121.223 -0.058 0.000 2.354 308 L HA -0.064 4.276 4.340 -0.001 0.000 0.212 308 L C 2.274 179.132 176.870 -0.021 0.000 1.091 308 L CA -0.046 54.776 54.840 -0.029 0.000 0.828 308 L CB -0.155 41.914 42.059 0.017 0.000 0.973 308 L HN 0.179 nan 8.230 nan 0.000 0.461 309 L N 0.507 121.717 121.223 -0.021 0.000 2.191 309 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 309 L C 2.527 179.387 176.870 -0.017 0.000 1.103 309 L CA 2.170 57.001 54.840 -0.015 0.000 0.769 309 L CB -0.549 41.501 42.059 -0.015 0.000 0.908 309 L HN 0.368 nan 8.230 nan 0.000 0.438 310 T N -4.325 110.214 114.554 -0.025 0.000 3.055 310 T HA 0.301 4.651 4.350 -0.001 0.000 0.265 310 T C 1.363 176.055 174.700 -0.013 0.000 1.111 310 T CA 0.499 62.587 62.100 -0.020 0.000 1.118 310 T CB 0.076 68.928 68.868 -0.028 0.000 0.909 310 T HN 0.492 nan 8.240 nan 0.000 0.501 311 G N 0.642 109.431 108.800 -0.018 0.000 2.507 311 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.205 311 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.205 311 G C 0.075 174.958 174.900 -0.029 0.000 0.996 311 G CA -0.817 44.273 45.100 -0.018 0.000 0.776 311 G HN 0.479 nan 8.290 nan 0.000 0.532 312 R N 0.417 120.894 120.500 -0.038 0.000 2.679 312 R HA 0.573 4.913 4.340 -0.001 0.000 0.269 312 R C -0.461 175.826 176.300 -0.021 0.000 1.076 312 R CA 0.440 56.507 56.100 -0.055 0.000 1.160 312 R CB 0.611 30.856 30.300 -0.091 0.000 1.054 312 R HN 0.122 nan 8.270 nan 0.000 0.507 313 T N 1.304 115.849 114.554 -0.015 0.000 2.848 313 T HA 0.257 4.606 4.350 -0.001 0.000 0.285 313 T C -1.526 173.249 174.700 0.124 0.000 0.995 313 T CA -0.533 61.594 62.100 0.046 0.000 0.970 313 T CB 1.034 69.914 68.868 0.020 0.000 0.976 313 T HN 0.412 nan 8.240 nan 0.000 0.441 314 W N 5.534 126.795 121.300 -0.065 0.000 2.600 314 W HA 0.644 5.304 4.660 -0.001 0.000 0.325 314 W C -0.779 175.705 176.519 -0.058 0.000 1.034 314 W CA -1.559 55.743 57.345 -0.071 0.000 1.226 314 W CB 0.893 30.313 29.460 -0.067 0.000 1.379 314 W HN 0.739 nan 8.180 nan 0.000 0.466 315 K N 4.001 124.432 120.400 0.051 0.000 2.548 315 K HA 0.929 5.248 4.320 -0.001 0.000 0.282 315 K C -0.685 175.840 176.600 -0.125 0.000 1.006 315 K CA -1.068 55.164 56.287 -0.092 0.000 0.892 315 K CB 1.705 34.192 32.500 -0.022 0.000 1.499 315 K HN 0.553 nan 8.250 nan 0.000 0.433 316 G N -0.535 108.181 108.800 -0.139 0.000 2.725 316 G HA2 0.834 4.794 3.960 -0.001 0.000 0.288 316 G HA3 0.834 4.794 3.960 -0.001 0.000 0.288 316 G C -1.715 173.137 174.900 -0.079 0.000 1.399 316 G CA -0.600 44.437 45.100 -0.105 0.000 0.859 316 G HN 0.834 nan 8.290 nan 0.000 0.479 317 A N -0.636 122.156 122.820 -0.047 0.000 2.601 317 A HA 0.663 4.983 4.320 -0.001 0.000 0.291 317 A C -1.544 176.052 177.584 0.020 0.000 1.075 317 A CA -0.554 51.463 52.037 -0.034 0.000 0.671 317 A CB 1.146 20.132 19.000 -0.024 0.000 1.277 317 A HN 0.664 nan 8.150 nan 0.000 0.417 318 I N 1.032 121.637 120.570 0.058 0.000 2.385 318 I HA 0.411 4.581 4.170 -0.001 0.000 0.294 318 I C 0.526 176.834 176.117 0.318 0.000 0.988 318 I CA 0.021 61.444 61.300 0.205 0.000 1.265 318 I CB 0.827 38.968 38.000 0.235 0.000 1.388 318 I HN 0.947 nan 8.210 nan 0.000 0.480 319 F N 5.719 125.804 119.950 0.225 0.000 3.074 319 F HA -0.246 4.281 4.527 -0.001 0.000 0.287 319 F C 1.225 177.119 175.800 0.157 0.000 0.932 319 F CA 0.918 59.045 58.000 0.211 0.000 0.995 319 F CB -1.242 37.756 39.000 -0.003 0.000 0.966 319 F HN 0.887 nan 8.300 nan 0.000 0.721 320 G N 0.013 108.813 108.800 0.001 0.000 2.180 320 G HA2 0.063 4.022 3.960 -0.001 0.000 0.263 320 G HA3 0.063 4.022 3.960 -0.001 0.000 0.263 320 G C 2.254 176.924 174.900 -0.382 0.000 0.989 320 G CA 1.211 46.179 45.100 -0.220 0.000 0.692 320 G HN 2.369 nan 8.290 nan 0.000 0.526 321 G N -1.858 106.848 108.800 -0.157 0.000 2.168 321 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 321 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 321 G C 0.407 175.224 174.900 -0.138 0.000 0.977 321 G CA 0.463 45.478 45.100 -0.142 0.000 0.659 321 G HN 1.201 nan 8.290 nan 0.000 0.533 322 F N 1.449 121.380 119.950 -0.031 0.000 2.456 322 F HA 0.344 4.870 4.527 -0.001 0.000 0.358 322 F C 1.364 177.236 175.800 0.120 0.000 1.095 322 F CA -0.265 57.730 58.000 -0.008 0.000 1.216 322 F CB 0.726 39.627 39.000 -0.163 0.000 1.125 322 F HN -0.134 nan 8.300 nan 0.000 0.549 323 K N 2.569 123.146 120.400 0.295 0.000 2.402 323 K HA 0.026 4.346 4.320 -0.001 0.000 0.285 323 K C 1.069 177.801 176.600 0.219 0.000 1.054 323 K CA 0.024 56.431 56.287 0.201 0.000 1.001 323 K CB 0.792 33.371 32.500 0.132 0.000 0.946 323 K HN 0.780 nan 8.250 nan 0.000 0.473 324 S N 3.421 119.232 115.700 0.185 0.000 2.355 324 S HA -0.214 4.256 4.470 -0.001 0.000 0.222 324 S C 1.912 176.576 174.600 0.108 0.000 1.031 324 S CA 0.929 59.250 58.200 0.201 0.000 0.993 324 S CB -0.074 63.071 63.200 -0.091 0.000 0.859 324 S HN 0.628 nan 8.310 nan 0.000 0.453 325 K N 1.829 122.253 120.400 0.039 0.000 2.103 325 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 325 K C 2.391 179.010 176.600 0.032 0.000 1.052 325 K CA 1.427 57.725 56.287 0.018 0.000 0.945 325 K CB -0.138 32.361 32.500 -0.002 0.000 0.722 325 K HN 0.782 nan 8.250 nan 0.000 0.443 326 E N -0.921 119.307 120.200 0.047 0.000 2.299 326 E HA -0.035 4.314 4.350 -0.001 0.000 0.193 326 E C 1.446 178.071 176.600 0.043 0.000 0.998 326 E CA 0.983 57.410 56.400 0.045 0.000 0.851 326 E CB 0.242 29.973 29.700 0.053 0.000 0.795 326 E HN 0.048 nan 8.360 nan 0.000 0.492 327 S N 0.513 116.242 115.700 0.048 0.000 2.421 327 S HA 0.003 4.473 4.470 -0.001 0.000 0.224 327 S C 2.028 176.562 174.600 -0.109 0.000 1.035 327 S CA 0.434 58.610 58.200 -0.040 0.000 0.953 327 S CB 0.186 63.342 63.200 -0.074 0.000 0.810 327 S HN 0.098 nan 8.310 nan 0.000 0.497 328 V N 3.073 122.975 119.914 -0.020 0.000 2.295 328 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 328 V C -0.876 175.214 176.094 -0.007 0.000 1.049 328 V CA 1.784 64.084 62.300 -0.000 0.000 1.024 328 V CB -1.481 30.390 31.823 0.080 0.000 0.648 328 V HN 0.317 nan 8.190 nan 0.000 0.447 329 P HA -0.150 nan 4.420 nan 0.000 0.216 329 P C 1.560 178.865 177.300 0.009 0.000 1.150 329 P CA 1.424 64.528 63.100 0.006 0.000 0.837 329 P CB -0.045 31.660 31.700 0.008 0.000 0.786 330 K N -0.635 119.767 120.400 0.004 0.000 2.057 330 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 330 K C 2.065 178.687 176.600 0.037 0.000 1.050 330 K CA 1.151 57.448 56.287 0.018 0.000 0.935 330 K CB -0.718 31.795 32.500 0.021 0.000 0.715 330 K HN 0.167 nan 8.250 nan 0.000 0.439 331 L N 0.591 121.821 121.223 0.012 0.000 2.093 331 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 331 L C 2.359 179.346 176.870 0.195 0.000 1.085 331 L CA 0.733 55.646 54.840 0.122 0.000 0.755 331 L CB -0.426 41.640 42.059 0.011 0.000 0.904 331 L HN -0.027 nan 8.230 nan 0.000 0.435 332 V N 0.153 120.120 119.914 0.087 0.000 2.295 332 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 332 V C 2.781 178.913 176.094 0.063 0.000 1.049 332 V CA 1.819 64.153 62.300 0.055 0.000 1.024 332 V CB -0.851 30.972 31.823 -0.001 0.000 0.648 332 V HN 0.483 nan 8.190 nan 0.000 0.447 333 A N -0.121 122.719 122.820 0.033 0.000 1.940 333 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 333 A C 1.956 179.519 177.584 -0.035 0.000 1.176 333 A CA 2.171 54.212 52.037 0.007 0.000 0.631 333 A CB -0.626 18.379 19.000 0.008 0.000 0.814 333 A HN 0.562 nan 8.150 nan 0.000 0.446 334 D N -1.186 119.198 120.400 -0.027 0.000 2.117 334 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 334 D C 1.602 177.634 176.300 -0.447 0.000 0.982 334 D CA 1.223 55.151 54.000 -0.121 0.000 0.828 334 D CB -0.491 40.356 40.800 0.078 0.000 0.967 334 D HN 0.517 nan 8.370 nan 0.000 0.464 335 F N 1.140 120.638 119.950 -0.753 0.000 2.095 335 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 335 F C 2.132 177.645 175.800 -0.478 0.000 1.104 335 F CA 1.279 58.717 58.000 -0.936 0.000 1.232 335 F CB -0.078 38.566 39.000 -0.594 0.000 0.987 335 F HN -0.181 nan 8.300 nan 0.000 0.475 336 M N 0.365 119.864 119.600 -0.169 0.000 2.279 336 M HA -0.062 4.418 4.480 -0.001 0.000 0.264 336 M C 2.143 178.291 176.300 -0.254 0.000 1.062 336 M CA 1.356 56.549 55.300 -0.177 0.000 1.099 336 M CB -1.935 30.652 32.600 -0.021 0.000 1.394 336 M HN 0.334 nan 8.290 nan 0.000 0.426 337 A N -0.756 121.914 122.820 -0.250 0.000 2.302 337 A HA 0.065 4.384 4.320 -0.001 0.000 0.219 337 A C 0.879 178.303 177.584 -0.267 0.000 1.243 337 A CA 0.084 51.997 52.037 -0.207 0.000 0.856 337 A CB -0.173 18.745 19.000 -0.137 0.000 0.893 337 A HN 0.346 nan 8.150 nan 0.000 0.491 338 K N -0.604 119.540 120.400 -0.426 0.000 3.088 338 K HA -0.178 4.141 4.320 -0.001 0.000 0.273 338 K C 0.761 177.163 176.600 -0.331 0.000 1.111 338 K CA 1.036 57.057 56.287 -0.443 0.000 0.803 338 K CB -1.339 30.982 32.500 -0.298 0.000 1.226 338 K HN 0.613 nan 8.250 nan 0.000 0.485 339 K N -0.306 119.889 120.400 -0.342 0.000 2.097 339 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 339 K C 1.348 177.937 176.600 -0.019 0.000 1.049 339 K CA 1.549 57.754 56.287 -0.137 0.000 0.933 339 K CB -0.175 32.305 32.500 -0.033 0.000 0.717 339 K HN 0.440 nan 8.250 nan 0.000 0.442 340 F N -2.314 117.568 119.950 -0.114 0.000 2.650 340 F HA 0.593 5.120 4.527 -0.000 0.000 0.320 340 F C -0.389 175.297 175.800 -0.190 0.000 1.091 340 F CA -1.420 56.512 58.000 -0.114 0.000 0.962 340 F CB 1.411 40.331 39.000 -0.135 0.000 1.363 340 F HN -0.295 nan 8.300 nan 0.000 0.482 341 S N 0.526 116.297 115.700 0.118 0.000 2.568 341 S HA 0.662 5.132 4.470 -0.001 0.000 0.293 341 S C -0.451 174.255 174.600 0.178 0.000 1.089 341 S CA -0.743 57.477 58.200 0.032 0.000 0.945 341 S CB 1.606 64.796 63.200 -0.017 0.000 1.077 341 S HN 0.835 nan 8.310 nan 0.000 0.485 342 L N 2.242 123.602 121.223 0.228 0.000 2.766 342 L HA 0.303 4.643 4.340 -0.001 0.000 0.242 342 L C 1.019 177.954 176.870 0.108 0.000 1.136 342 L CA -0.039 54.888 54.840 0.144 0.000 0.933 342 L CB 0.019 42.142 42.059 0.108 0.000 1.241 342 L HN 0.560 nan 8.230 nan 0.000 0.522 343 D N 1.401 121.863 120.400 0.104 0.000 2.144 343 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 343 D C 2.207 178.542 176.300 0.059 0.000 0.984 343 D CA 1.490 55.532 54.000 0.072 0.000 0.834 343 D CB 0.193 41.024 40.800 0.052 0.000 0.955 343 D HN 0.299 nan 8.370 nan 0.000 0.465 344 A N 0.290 123.149 122.820 0.065 0.000 2.070 344 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 344 A C 2.249 179.872 177.584 0.065 0.000 1.159 344 A CA 0.742 52.816 52.037 0.062 0.000 0.656 344 A CB -0.512 18.529 19.000 0.069 0.000 0.800 344 A HN 0.234 nan 8.150 nan 0.000 0.453 345 L N -0.853 120.415 121.223 0.074 0.000 2.375 345 L HA 0.183 4.522 4.340 -0.001 0.000 0.215 345 L C 0.105 177.006 176.870 0.053 0.000 1.108 345 L CA 0.130 55.015 54.840 0.074 0.000 0.830 345 L CB -0.137 41.981 42.059 0.100 0.000 0.959 345 L HN 0.226 nan 8.230 nan 0.000 0.457 346 I N 0.585 121.183 120.570 0.045 0.000 2.269 346 I HA 0.014 4.184 4.170 -0.001 0.000 0.293 346 I C 1.374 177.504 176.117 0.022 0.000 1.106 346 I CA -0.069 61.249 61.300 0.030 0.000 1.248 346 I CB 1.094 39.110 38.000 0.028 0.000 1.444 346 I HN 0.099 nan 8.210 nan 0.000 0.497 347 T N 1.019 115.581 114.554 0.015 0.000 3.044 347 T HA 0.188 4.538 4.350 -0.001 0.000 0.255 347 T C 0.569 175.271 174.700 0.002 0.000 1.073 347 T CA 0.238 62.344 62.100 0.010 0.000 1.125 347 T CB -0.128 68.745 68.868 0.008 0.000 0.908 347 T HN 0.477 nan 8.240 nan 0.000 0.480 348 N N -0.178 118.519 118.700 -0.004 0.000 2.264 348 N HA 0.625 5.364 4.740 -0.001 0.000 0.288 348 N C -2.026 173.476 175.510 -0.014 0.000 1.094 348 N CA -0.729 52.314 53.050 -0.011 0.000 0.817 348 N CB 2.823 41.298 38.487 -0.020 0.000 1.604 348 N HN 0.002 nan 8.380 nan 0.000 0.473 349 V N 2.087 121.993 119.914 -0.014 0.000 2.525 349 V HA 0.555 4.674 4.120 -0.001 0.000 0.299 349 V C -0.744 175.334 176.094 -0.026 0.000 1.034 349 V CA -0.572 61.718 62.300 -0.017 0.000 0.863 349 V CB 1.210 33.029 31.823 -0.007 0.000 0.999 349 V HN 0.480 nan 8.190 nan 0.000 0.423 350 L N 6.256 127.455 121.223 -0.040 0.000 2.354 350 L HA 0.643 4.983 4.340 -0.001 0.000 0.264 350 L C -2.449 174.380 176.870 -0.069 0.000 1.008 350 L CA -2.060 52.748 54.840 -0.053 0.000 0.819 350 L CB 3.255 45.274 42.059 -0.066 0.000 1.339 350 L HN 0.381 nan 8.230 nan 0.000 0.420 351 P HA -0.046 nan 4.420 nan 0.000 0.269 351 P C 0.610 177.837 177.300 -0.123 0.000 1.209 351 P CA -0.183 62.871 63.100 -0.076 0.000 0.776 351 P CB 0.655 32.322 31.700 -0.054 0.000 0.876 352 F N 3.050 122.771 119.950 -0.381 0.000 2.141 352 F HA -0.256 4.271 4.527 -0.001 0.000 0.300 352 F C 1.711 177.320 175.800 -0.318 0.000 1.079 352 F CA 2.002 59.683 58.000 -0.532 0.000 1.264 352 F CB -0.838 37.640 39.000 -0.870 0.000 1.011 352 F HN 0.289 nan 8.300 nan 0.000 0.487 353 E N 0.179 120.168 120.200 -0.351 0.000 2.267 353 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 353 E C 1.389 177.798 176.600 -0.318 0.000 0.998 353 E CA 1.295 57.477 56.400 -0.363 0.000 0.830 353 E CB -0.304 29.299 29.700 -0.163 0.000 0.751 353 E HN 0.409 nan 8.360 nan 0.000 0.491 354 K N 0.265 120.512 120.400 -0.256 0.000 2.577 354 K HA 0.196 4.515 4.320 -0.001 0.000 0.210 354 K C 1.341 177.829 176.600 -0.188 0.000 1.048 354 K CA -0.179 55.998 56.287 -0.182 0.000 1.188 354 K CB 0.080 32.512 32.500 -0.113 0.000 0.910 354 K HN 0.150 nan 8.250 nan 0.000 0.483 355 I N 1.110 121.489 120.570 -0.320 0.000 2.185 355 I HA -0.433 3.737 4.170 -0.001 0.000 0.246 355 I C 1.523 177.627 176.117 -0.022 0.000 1.088 355 I CA 1.645 62.773 61.300 -0.287 0.000 1.347 355 I CB 0.099 37.716 38.000 -0.637 0.000 1.041 355 I HN 0.352 nan 8.210 nan 0.000 0.415 356 N N 0.567 119.250 118.700 -0.029 0.000 2.166 356 N HA -0.247 4.492 4.740 -0.001 0.000 0.186 356 N C 1.762 177.331 175.510 0.098 0.000 1.019 356 N CA 1.548 54.647 53.050 0.081 0.000 0.856 356 N CB -0.309 38.191 38.487 0.022 0.000 0.993 356 N HN 0.543 nan 8.380 nan 0.000 0.426 357 E N 0.264 120.479 120.200 0.026 0.000 2.058 357 E HA -0.128 4.222 4.350 -0.001 0.000 0.194 357 E C 1.950 178.571 176.600 0.034 0.000 0.997 357 E CA 1.297 57.709 56.400 0.018 0.000 0.801 357 E CB -0.263 29.425 29.700 -0.019 0.000 0.746 357 E HN 0.374 nan 8.360 nan 0.000 0.450 358 G N -0.279 108.534 108.800 0.023 0.000 2.442 358 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 358 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 358 G C 1.212 176.102 174.900 -0.017 0.000 1.141 358 G CA 0.640 45.729 45.100 -0.018 0.000 0.763 358 G HN 0.215 nan 8.290 nan 0.000 0.554 359 F N 1.202 121.139 119.950 -0.020 0.000 2.206 359 F HA 0.056 4.583 4.527 -0.001 0.000 0.298 359 F C 2.396 178.209 175.800 0.021 0.000 1.090 359 F CA 1.198 59.217 58.000 0.033 0.000 1.323 359 F CB -0.023 39.044 39.000 0.111 0.000 1.028 359 F HN 0.054 nan 8.300 nan 0.000 0.492 360 D N 0.127 120.632 120.400 0.175 0.000 2.144 360 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 360 D C 2.450 178.778 176.300 0.046 0.000 0.978 360 D CA 0.960 55.016 54.000 0.093 0.000 0.833 360 D CB -0.398 40.440 40.800 0.062 0.000 0.961 360 D HN 0.231 nan 8.370 nan 0.000 0.470 361 L N 0.167 121.403 121.223 0.022 0.000 2.046 361 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 361 L C 2.399 179.261 176.870 -0.014 0.000 1.077 361 L CA 0.527 55.364 54.840 -0.004 0.000 0.747 361 L CB -0.321 41.726 42.059 -0.020 0.000 0.896 361 L HN 0.084 nan 8.230 nan 0.000 0.432 362 L N 0.004 121.204 121.223 -0.038 0.000 1.994 362 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 362 L C 2.721 179.589 176.870 -0.003 0.000 1.071 362 L CA 1.748 56.557 54.840 -0.052 0.000 0.745 362 L CB -0.441 41.532 42.059 -0.143 0.000 0.892 362 L HN 0.077 nan 8.230 nan 0.000 0.431 363 R N -0.437 120.082 120.500 0.032 0.000 2.127 363 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 363 R C 2.333 178.653 176.300 0.032 0.000 1.134 363 R CA 1.462 57.591 56.100 0.048 0.000 0.975 363 R CB -0.731 29.613 30.300 0.073 0.000 0.865 363 R HN 0.675 nan 8.270 nan 0.000 0.447 364 S N -0.652 115.061 115.700 0.023 0.000 2.515 364 S HA 0.021 4.490 4.470 -0.001 0.000 0.231 364 S C 1.601 176.204 174.600 0.006 0.000 0.987 364 S CA 0.710 58.918 58.200 0.013 0.000 0.936 364 S CB 0.206 63.411 63.200 0.009 0.000 0.766 364 S HN 0.552 nan 8.310 nan 0.000 0.528 365 G N 0.867 109.670 108.800 0.005 0.000 2.179 365 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 365 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 365 G C 0.828 175.723 174.900 -0.008 0.000 0.977 365 G CA 0.523 45.623 45.100 -0.000 0.000 0.641 365 G HN 0.497 nan 8.290 nan 0.000 0.533 366 K N 0.941 121.336 120.400 -0.008 0.000 2.243 366 K HA 0.243 4.562 4.320 -0.001 0.000 0.201 366 K C 1.684 178.279 176.600 -0.009 0.000 1.051 366 K CA 1.090 57.370 56.287 -0.011 0.000 0.970 366 K CB 0.099 32.594 32.500 -0.009 0.000 0.755 366 K HN 0.777 nan 8.250 nan 0.000 0.465 367 S N -0.550 115.144 115.700 -0.011 0.000 2.638 367 S HA 0.435 4.905 4.470 -0.001 0.000 0.298 367 S C 0.717 175.314 174.600 -0.006 0.000 1.111 367 S CA -0.927 57.266 58.200 -0.012 0.000 1.027 367 S CB 1.268 64.453 63.200 -0.025 0.000 1.064 367 S HN -0.179 nan 8.310 nan 0.000 0.525 368 I N 0.317 120.889 120.570 0.004 0.000 4.229 368 I HA 0.308 4.477 4.170 -0.001 0.000 0.228 368 I C 0.794 176.913 176.117 0.002 0.000 0.998 368 I CA 0.499 61.809 61.300 0.015 0.000 1.530 368 I CB -0.755 37.265 38.000 0.035 0.000 1.406 368 I HN 0.536 nan 8.210 nan 0.000 0.449 369 R N 1.525 122.031 120.500 0.009 0.000 2.255 369 R HA 0.385 4.725 4.340 -0.001 0.000 0.326 369 R C -0.822 175.468 176.300 -0.017 0.000 0.986 369 R CA -0.304 55.794 56.100 -0.003 0.000 0.847 369 R CB 0.879 31.191 30.300 0.021 0.000 1.111 369 R HN 0.230 nan 8.270 nan 0.000 0.452 370 T N 2.600 117.128 114.554 -0.045 0.000 2.806 370 T HA 0.305 4.655 4.350 -0.001 0.000 0.290 370 T C 0.100 174.782 174.700 -0.030 0.000 0.966 370 T CA -0.279 61.794 62.100 -0.046 0.000 1.060 370 T CB 1.195 70.016 68.868 -0.078 0.000 0.927 370 T HN 0.093 nan 8.240 nan 0.000 0.485 371 V N 5.505 125.410 119.914 -0.014 0.000 2.435 371 V HA 0.421 4.540 4.120 -0.001 0.000 0.290 371 V C -0.032 176.054 176.094 -0.013 0.000 1.030 371 V CA -0.838 61.465 62.300 0.005 0.000 0.881 371 V CB 1.418 33.249 31.823 0.014 0.000 0.983 371 V HN 0.709 nan 8.190 nan 0.000 0.445 372 L N 4.964 126.182 121.223 -0.008 0.000 2.275 372 L HA 0.548 4.887 4.340 -0.001 0.000 0.288 372 L C 0.488 177.295 176.870 -0.105 0.000 1.046 372 L CA -0.288 54.502 54.840 -0.083 0.000 0.805 372 L CB 1.681 43.673 42.059 -0.112 0.000 1.193 372 L HN 0.762 nan 8.230 nan 0.000 0.426 373 T N -0.800 113.685 114.554 -0.115 0.000 2.829 373 T HA 0.620 4.969 4.350 -0.001 0.000 0.282 373 T C -0.261 174.366 174.700 -0.121 0.000 0.990 373 T CA -0.547 61.529 62.100 -0.040 0.000 1.028 373 T CB 1.156 70.025 68.868 0.002 0.000 0.951 373 T HN 0.099 nan 8.240 nan 0.000 0.460 374 F N 0.000 119.939 119.950 -0.019 0.000 2.286 374 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.974 58.000 -0.043 0.000 1.383 374 F CB 0.000 38.885 39.000 -0.192 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574