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 1k6w_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALQTIINARL PGEEGLWQIH LQDGKISAID AQSGVMPITE NSLDAEQGLV DATA SEQUENCE IPPFVEPHIH LDTTQTAGQP NWNQSGTLFE GIERWAERKA LLTHDDVKQR DATA SEQUENCE AWQTLKWQIA NGIQHVRTHV DVSDATLTAL KAMLEVKQEV APWIDLQIVA DATA SEQUENCE FPQEGILSYP NGEALLEEAL RLGADVVGAI PHFEFTREYG VESLHKTFAL DATA SEQUENCE AQKYDRLIDV HCDEIDDEQS RFVETVAALA HHEGMGARVT ASHTTAMHSY DATA SEQUENCE NGAYTSRLFR LLKMSGINFV ANPLVNIHLQ GRFDTYPKRR GITRVKEMLE DATA SEQUENCE SGINVCFGHD DVFDPWYPLG TANMLQVLHM GLHVCQLMGY GQINDGLNLI DATA SEQUENCE THHSARTLNL QDYGIAAGNS ANLIILPAEN GFDALRRQVP VRYSVRGGKV DATA SEQUENCE IASTQPAQTT VYLEQPEAID YKR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.579 177.584 -0.008 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 L N 0.748 121.961 121.223 -0.017 0.000 2.540 5 L HA 0.040 4.380 4.340 0.000 0.000 0.276 5 L C 1.483 178.345 176.870 -0.012 0.000 1.212 5 L CA 0.467 55.291 54.840 -0.026 0.000 0.893 5 L CB 0.634 42.666 42.059 -0.045 0.000 1.138 5 L HN 0.611 nan 8.230 nan 0.000 0.491 6 Q N 1.026 120.822 119.800 -0.006 0.000 2.353 6 Q HA 0.177 4.517 4.340 0.000 0.000 0.240 6 Q C -0.437 175.577 176.000 0.023 0.000 0.868 6 Q CA 0.352 56.166 55.803 0.018 0.000 0.944 6 Q CB 1.230 29.987 28.738 0.031 0.000 1.104 6 Q HN 0.736 nan 8.270 nan 0.000 0.531 7 T N 0.642 115.187 114.554 -0.016 0.000 2.982 7 T HA 0.387 4.737 4.350 0.000 0.000 0.321 7 T C -1.001 173.649 174.700 -0.084 0.000 1.229 7 T CA -0.635 61.427 62.100 -0.063 0.000 1.044 7 T CB 1.923 70.748 68.868 -0.071 0.000 1.184 7 T HN -0.066 nan 8.240 nan 0.000 0.477 8 I N 4.133 124.642 120.570 -0.101 0.000 2.315 8 I HA 0.492 4.662 4.170 0.000 0.000 0.291 8 I C 0.423 176.494 176.117 -0.077 0.000 1.006 8 I CA -0.947 60.305 61.300 -0.081 0.000 1.265 8 I CB 0.549 38.513 38.000 -0.061 0.000 1.387 8 I HN 0.693 nan 8.210 nan 0.000 0.475 9 I N 2.654 123.194 120.570 -0.051 0.000 2.910 9 I HA 0.548 4.718 4.170 0.000 0.000 0.310 9 I C 0.195 176.314 176.117 0.003 0.000 1.043 9 I CA -0.844 60.436 61.300 -0.034 0.000 1.053 9 I CB 1.449 39.428 38.000 -0.034 0.000 1.242 9 I HN 0.655 nan 8.210 nan 0.000 0.452 10 N N 1.255 119.963 118.700 0.013 0.000 2.740 10 N HA -0.159 4.581 4.740 0.000 0.000 0.248 10 N C -0.437 175.113 175.510 0.066 0.000 1.062 10 N CA 0.497 53.567 53.050 0.032 0.000 0.704 10 N CB -0.860 37.643 38.487 0.026 0.000 0.968 10 N HN 0.865 nan 8.380 nan 0.000 0.547 11 A N 0.775 123.656 122.820 0.101 0.000 2.301 11 A HA 0.599 4.919 4.320 0.000 0.000 0.312 11 A C 0.462 178.173 177.584 0.212 0.000 1.182 11 A CA -0.402 51.712 52.037 0.127 0.000 0.826 11 A CB 0.847 19.909 19.000 0.103 0.000 1.134 11 A HN 0.290 nan 8.150 nan 0.000 0.501 12 R N 1.011 121.607 120.500 0.158 0.000 2.486 12 R HA 0.670 5.010 4.340 0.000 0.000 0.286 12 R C -1.162 175.193 176.300 0.092 0.000 0.999 12 R CA -0.395 55.815 56.100 0.183 0.000 0.993 12 R CB 1.217 31.598 30.300 0.134 0.000 1.084 12 R HN 0.672 nan 8.270 nan 0.000 0.487 13 L N 3.045 124.289 121.223 0.035 0.000 2.381 13 L HA 0.475 4.815 4.340 0.000 0.000 0.268 13 L C -2.313 174.527 176.870 -0.049 0.000 0.997 13 L CA -2.568 52.214 54.840 -0.097 0.000 0.818 13 L CB 2.217 44.061 42.059 -0.358 0.000 1.310 13 L HN 0.306 nan 8.230 nan 0.000 0.416 14 P HA 0.080 nan 4.420 nan 0.000 0.265 14 P C 0.748 178.032 177.300 -0.027 0.000 1.193 14 P CA 0.636 63.735 63.100 -0.002 0.000 0.765 14 P CB 0.719 32.429 31.700 0.016 0.000 0.823 15 G N 1.016 109.819 108.800 0.006 0.000 2.168 15 G HA2 -0.212 3.748 3.960 0.000 0.000 0.263 15 G HA3 -0.212 3.748 3.960 0.000 0.000 0.263 15 G C 0.066 174.972 174.900 0.010 0.000 0.977 15 G CA -0.045 45.057 45.100 0.004 0.000 0.659 15 G HN 0.532 nan 8.290 nan 0.000 0.533 16 E N 0.394 120.607 120.200 0.021 0.000 2.244 16 E HA 0.483 4.833 4.350 0.000 0.000 0.266 16 E C -0.125 176.608 176.600 0.221 0.000 0.914 16 E CA -0.714 55.740 56.400 0.091 0.000 0.794 16 E CB 1.348 30.999 29.700 -0.081 0.000 1.210 16 E HN 0.366 nan 8.360 nan 0.000 0.414 17 E N 0.377 120.751 120.200 0.290 0.000 2.319 17 E HA 0.503 4.853 4.350 0.000 0.000 0.268 17 E C 0.694 177.475 176.600 0.301 0.000 1.050 17 E CA -0.218 56.321 56.400 0.232 0.000 0.878 17 E CB 1.204 30.994 29.700 0.149 0.000 1.066 17 E HN 0.727 nan 8.360 nan 0.000 0.406 18 G N 0.999 109.898 108.800 0.164 0.000 2.642 18 G HA2 -0.237 3.723 3.960 0.000 0.000 0.231 18 G HA3 -0.237 3.723 3.960 0.000 0.000 0.231 18 G C -0.698 174.250 174.900 0.081 0.000 1.338 18 G CA -0.458 44.668 45.100 0.043 0.000 0.883 18 G HN 0.378 nan 8.290 nan 0.000 0.570 19 L N -1.156 119.984 121.223 -0.139 0.000 2.330 19 L HA 0.833 5.173 4.340 0.000 0.000 0.271 19 L C -0.464 176.181 176.870 -0.375 0.000 1.013 19 L CA -0.802 54.001 54.840 -0.062 0.000 0.816 19 L CB 1.886 43.918 42.059 -0.044 0.000 1.287 19 L HN 0.660 nan 8.230 nan 0.000 0.435 20 W N 0.482 121.776 121.300 -0.009 0.000 3.033 20 W HA 0.543 5.203 4.660 0.000 0.000 0.336 20 W C -0.564 175.923 176.519 -0.052 0.000 1.173 20 W CA -0.427 56.906 57.345 -0.020 0.000 1.185 20 W CB 1.563 31.014 29.460 -0.014 0.000 1.425 20 W HN 0.286 nan 8.180 nan 0.000 0.536 21 Q N 2.179 122.060 119.800 0.135 0.000 2.322 21 Q HA 0.644 4.984 4.340 0.000 0.000 0.265 21 Q C -1.179 174.747 176.000 -0.125 0.000 0.985 21 Q CA -0.493 55.272 55.803 -0.064 0.000 0.849 21 Q CB 1.205 29.848 28.738 -0.158 0.000 1.274 21 Q HN 0.558 nan 8.270 nan 0.000 0.449 22 I N 4.242 124.705 120.570 -0.179 0.000 2.354 22 I HA 0.262 4.432 4.170 0.000 0.000 0.286 22 I C -0.795 175.192 176.117 -0.216 0.000 1.007 22 I CA -0.736 60.488 61.300 -0.127 0.000 1.167 22 I CB 0.958 38.928 38.000 -0.050 0.000 1.320 22 I HN 0.660 nan 8.210 nan 0.000 0.458 23 H N 6.191 125.278 119.070 0.029 0.000 2.548 23 H HA 0.545 5.101 4.556 0.000 0.000 0.331 23 H C -0.561 174.771 175.328 0.005 0.000 1.093 23 H CA -0.209 55.848 56.048 0.015 0.000 1.367 23 H CB 0.929 30.701 29.762 0.018 0.000 1.455 23 H HN 0.394 nan 8.280 nan 0.000 0.519 24 L N 2.606 123.890 121.223 0.101 0.000 2.346 24 L HA 0.521 4.861 4.340 0.000 0.000 0.274 24 L C -0.428 176.470 176.870 0.046 0.000 1.007 24 L CA -0.718 54.152 54.840 0.050 0.000 0.818 24 L CB 1.807 43.874 42.059 0.014 0.000 1.284 24 L HN 0.583 nan 8.230 nan 0.000 0.424 25 Q N 1.985 121.802 119.800 0.029 0.000 2.281 25 Q HA 0.183 4.523 4.340 0.000 0.000 0.263 25 Q C -1.434 174.571 176.000 0.009 0.000 0.989 25 Q CA -0.528 55.287 55.803 0.019 0.000 0.852 25 Q CB 1.793 30.543 28.738 0.020 0.000 1.337 25 Q HN 0.705 nan 8.270 nan 0.000 0.418 26 D N 3.149 123.552 120.400 0.004 0.000 2.708 26 D HA -0.217 4.423 4.640 0.000 0.000 0.236 26 D C 0.657 176.955 176.300 -0.004 0.000 1.146 26 D CA 1.855 55.854 54.000 -0.001 0.000 0.662 26 D CB -1.256 39.543 40.800 -0.001 0.000 1.059 26 D HN 1.147 nan 8.370 nan 0.000 0.428 27 G N -0.703 108.094 108.800 -0.005 0.000 2.168 27 G HA2 -0.371 3.589 3.960 0.000 0.000 0.263 27 G HA3 -0.371 3.589 3.960 0.000 0.000 0.263 27 G C 0.346 175.241 174.900 -0.008 0.000 0.977 27 G CA 1.098 46.192 45.100 -0.010 0.000 0.659 27 G HN 0.537 nan 8.290 nan 0.000 0.533 28 K N -0.803 119.596 120.400 -0.002 0.000 2.352 28 K HA 0.707 5.027 4.320 0.000 0.000 0.240 28 K C -0.001 176.603 176.600 0.007 0.000 1.017 28 K CA -1.180 55.107 56.287 0.000 0.000 0.851 28 K CB 1.764 34.265 32.500 0.003 0.000 1.261 28 K HN 0.093 nan 8.250 nan 0.000 0.451 29 I N 2.102 122.676 120.570 0.006 0.000 2.337 29 I HA -0.041 4.129 4.170 0.000 0.000 0.291 29 I C 1.288 177.425 176.117 0.033 0.000 1.046 29 I CA 0.144 61.455 61.300 0.018 0.000 1.324 29 I CB 1.209 39.211 38.000 0.003 0.000 1.409 29 I HN 0.760 nan 8.210 nan 0.000 0.494 30 S N 4.722 120.456 115.700 0.058 0.000 2.439 30 S HA 0.413 4.883 4.470 0.000 0.000 0.224 30 S C 0.641 175.280 174.600 0.065 0.000 1.029 30 S CA 0.189 58.420 58.200 0.052 0.000 0.946 30 S CB 0.407 63.635 63.200 0.048 0.000 0.797 30 S HN 0.740 nan 8.310 nan 0.000 0.504 31 A N 0.104 122.997 122.820 0.121 0.000 2.597 31 A HA 0.715 5.035 4.320 0.000 0.000 0.292 31 A C -1.815 175.907 177.584 0.230 0.000 1.057 31 A CA -0.866 51.260 52.037 0.148 0.000 0.674 31 A CB 0.653 19.718 19.000 0.108 0.000 1.278 31 A HN 0.329 nan 8.150 nan 0.000 0.416 32 I N 1.763 122.453 120.570 0.199 0.000 2.447 32 I HA 0.405 4.575 4.170 0.000 0.000 0.287 32 I C -1.369 174.932 176.117 0.307 0.000 1.023 32 I CA -0.394 61.034 61.300 0.215 0.000 1.083 32 I CB 2.117 40.187 38.000 0.117 0.000 1.245 32 I HN 0.508 nan 8.210 nan 0.000 0.434 33 D N 5.262 125.865 120.400 0.338 0.000 2.619 33 D HA 0.540 5.180 4.640 0.000 0.000 0.241 33 D C -0.370 176.025 176.300 0.158 0.000 1.087 33 D CA -0.379 53.787 54.000 0.277 0.000 0.851 33 D CB 2.625 43.564 40.800 0.233 0.000 1.474 33 D HN 0.514 nan 8.370 nan 0.000 0.478 34 A N 1.927 124.649 122.820 -0.164 0.000 2.386 34 A HA 0.340 4.660 4.320 0.000 0.000 0.248 34 A C 0.080 177.407 177.584 -0.427 0.000 1.082 34 A CA -0.180 51.356 52.037 -0.835 0.000 0.789 34 A CB 0.467 18.770 19.000 -1.160 0.000 1.025 34 A HN 0.488 nan 8.150 nan 0.000 0.490 35 Q N 0.105 119.629 119.800 -0.460 0.000 2.301 35 Q HA 0.451 4.791 4.340 0.000 0.000 0.267 35 Q C 0.531 176.387 176.000 -0.240 0.000 1.035 35 Q CA -0.075 55.582 55.803 -0.243 0.000 0.856 35 Q CB 1.692 30.330 28.738 -0.168 0.000 1.337 35 Q HN 0.843 nan 8.270 nan 0.000 0.450 36 S N -0.853 114.758 115.700 -0.148 0.000 2.540 36 S HA 0.421 4.891 4.470 0.000 0.000 0.218 36 S C 0.497 175.045 174.600 -0.086 0.000 0.977 36 S CA 0.106 58.234 58.200 -0.119 0.000 0.918 36 S CB 0.534 63.682 63.200 -0.087 0.000 0.806 36 S HN 0.724 nan 8.310 nan 0.000 0.496 37 G N 0.295 109.048 108.800 -0.080 0.000 2.554 37 G HA2 0.475 4.435 3.960 0.000 0.000 0.306 37 G HA3 0.475 4.435 3.960 0.000 0.000 0.306 37 G C -1.593 173.281 174.900 -0.044 0.000 1.320 37 G CA -0.584 44.485 45.100 -0.052 0.000 0.800 37 G HN 0.177 nan 8.290 nan 0.000 0.481 38 V N 2.023 121.922 119.914 -0.025 0.000 2.555 38 V HA 0.351 4.471 4.120 0.000 0.000 0.286 38 V C 0.470 176.556 176.094 -0.014 0.000 1.044 38 V CA -0.209 62.082 62.300 -0.015 0.000 1.026 38 V CB 1.210 33.031 31.823 -0.004 0.000 0.981 38 V HN 0.568 nan 8.190 nan 0.000 0.480 39 M N 7.256 126.848 119.600 -0.013 0.000 2.274 39 M HA 0.408 4.888 4.480 0.000 0.000 0.344 39 M C -2.212 174.086 176.300 -0.004 0.000 1.161 39 M CA -2.166 53.128 55.300 -0.010 0.000 1.126 39 M CB 1.308 33.901 32.600 -0.013 0.000 1.522 39 M HN 0.389 nan 8.290 nan 0.000 0.461 40 P HA 0.242 nan 4.420 nan 0.000 0.278 40 P C -0.446 176.854 177.300 0.001 0.000 1.238 40 P CA -0.547 62.554 63.100 0.002 0.000 0.794 40 P CB 0.978 32.679 31.700 0.002 0.000 0.955 41 I N 1.372 121.944 120.570 0.003 0.000 3.138 41 I HA 0.432 4.602 4.170 0.000 0.000 0.288 41 I C 0.327 176.444 176.117 0.001 0.000 1.148 41 I CA 0.891 62.192 61.300 0.001 0.000 1.315 41 I CB 0.760 38.764 38.000 0.006 0.000 1.426 41 I HN 0.564 nan 8.210 nan 0.000 0.615 42 T N 2.831 117.383 114.554 -0.002 0.000 2.722 42 T HA 0.312 4.662 4.350 0.000 0.000 0.314 42 T C -1.615 173.083 174.700 -0.004 0.000 1.675 42 T CA -0.754 61.346 62.100 -0.000 0.000 1.003 42 T CB 0.443 69.312 68.868 0.003 0.000 1.602 42 T HN 0.563 nan 8.240 nan 0.000 0.496 43 E N 2.924 123.124 120.200 -0.001 0.000 2.465 43 E HA 0.292 4.642 4.350 0.000 0.000 0.260 43 E C 0.730 177.326 176.600 -0.006 0.000 0.980 43 E CA 0.577 56.975 56.400 -0.003 0.000 0.927 43 E CB -0.000 29.700 29.700 0.001 0.000 0.934 43 E HN 0.599 nan 8.360 nan 0.000 0.459 44 N N 0.256 118.948 118.700 -0.014 0.000 2.948 44 N HA -0.166 4.574 4.740 0.000 0.000 0.239 44 N C -0.905 174.588 175.510 -0.027 0.000 0.954 44 N CA 1.006 54.046 53.050 -0.017 0.000 0.941 44 N CB -1.127 37.357 38.487 -0.005 0.000 1.101 44 N HN 0.321 nan 8.380 nan 0.000 0.579 45 S N 0.570 116.250 115.700 -0.034 0.000 2.454 45 S HA 0.578 5.048 4.470 0.000 0.000 0.306 45 S C -0.274 174.280 174.600 -0.076 0.000 1.100 45 S CA -0.614 57.559 58.200 -0.046 0.000 1.087 45 S CB 2.219 65.401 63.200 -0.030 0.000 1.019 45 S HN 0.252 nan 8.310 nan 0.000 0.480 46 L N 3.829 124.988 121.223 -0.107 0.000 2.265 46 L HA 0.477 4.817 4.340 0.000 0.000 0.289 46 L C -0.589 176.214 176.870 -0.112 0.000 1.033 46 L CA -0.357 54.377 54.840 -0.177 0.000 0.814 46 L CB 0.947 42.851 42.059 -0.258 0.000 1.203 46 L HN 0.465 nan 8.230 nan 0.000 0.423 47 D N 3.840 124.197 120.400 -0.072 0.000 2.339 47 D HA 0.308 4.948 4.640 0.000 0.000 0.241 47 D C 0.760 177.086 176.300 0.042 0.000 1.183 47 D CA 0.280 54.277 54.000 -0.006 0.000 0.859 47 D CB 1.853 42.664 40.800 0.018 0.000 1.067 47 D HN 0.689 nan 8.370 nan 0.000 0.484 48 A N 3.888 126.734 122.820 0.043 0.000 2.167 48 A HA -0.021 4.299 4.320 0.000 0.000 0.214 48 A C 0.831 178.466 177.584 0.085 0.000 1.151 48 A CA 0.382 52.467 52.037 0.081 0.000 0.735 48 A CB -0.479 18.558 19.000 0.062 0.000 0.802 48 A HN 0.806 nan 8.150 nan 0.000 0.467 49 E N -0.974 119.266 120.200 0.068 0.000 2.328 49 E HA -0.312 4.038 4.350 0.000 0.000 0.233 49 E C -0.204 176.432 176.600 0.061 0.000 1.219 49 E CA 0.548 56.985 56.400 0.062 0.000 0.717 49 E CB -1.967 27.775 29.700 0.071 0.000 1.210 49 E HN 0.788 nan 8.360 nan 0.000 0.381 50 Q N -3.726 116.110 119.800 0.061 0.000 2.489 50 Q HA -0.212 4.128 4.340 0.000 0.000 0.259 50 Q C 0.578 176.623 176.000 0.076 0.000 0.934 50 Q CA 0.877 56.721 55.803 0.067 0.000 1.131 50 Q CB -1.656 27.116 28.738 0.057 0.000 1.472 50 Q HN 0.567 nan 8.270 nan 0.000 0.560 51 G N 0.106 108.952 108.800 0.076 0.000 2.557 51 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 51 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 51 G C -0.638 174.307 174.900 0.074 0.000 1.237 51 G CA -0.698 44.448 45.100 0.076 0.000 0.978 51 G HN 0.051 nan 8.290 nan 0.000 0.498 52 L N 0.118 121.380 121.223 0.065 0.000 2.292 52 L HA 0.547 4.887 4.340 0.000 0.000 0.284 52 L C -0.199 176.683 176.870 0.019 0.000 1.065 52 L CA -0.249 54.621 54.840 0.050 0.000 0.806 52 L CB 1.711 43.802 42.059 0.053 0.000 1.175 52 L HN 0.165 nan 8.230 nan 0.000 0.431 53 V N 6.645 126.560 119.914 0.002 0.000 2.417 53 V HA 0.558 4.678 4.120 0.000 0.000 0.291 53 V C 0.029 176.080 176.094 -0.072 0.000 1.024 53 V CA -0.448 61.832 62.300 -0.033 0.000 0.861 53 V CB 1.338 33.148 31.823 -0.021 0.000 0.985 53 V HN 0.736 nan 8.190 nan 0.000 0.436 54 I N 2.946 123.442 120.570 -0.124 0.000 3.074 54 I HA 0.757 4.927 4.170 0.000 0.000 0.310 54 I C -2.872 173.099 176.117 -0.243 0.000 1.153 54 I CA -2.737 58.467 61.300 -0.160 0.000 0.993 54 I CB 2.813 40.708 38.000 -0.175 0.000 1.237 54 I HN 0.329 nan 8.210 nan 0.000 0.443 55 P HA 0.347 nan 4.420 nan 0.000 0.278 55 P C -2.677 174.399 177.300 -0.373 0.000 1.238 55 P CA -1.562 61.235 63.100 -0.505 0.000 0.794 55 P CB -0.069 30.975 31.700 -1.094 0.000 0.955 56 P HA -0.047 nan 4.420 nan 0.000 0.268 56 P C -0.087 177.291 177.300 0.130 0.000 1.189 56 P CA 0.698 63.777 63.100 -0.034 0.000 0.771 56 P CB 0.085 31.853 31.700 0.112 0.000 0.822 57 F N 0.027 120.063 119.950 0.143 0.000 2.490 57 F HA 0.215 4.742 4.527 -0.000 0.000 0.336 57 F C 0.823 176.725 175.800 0.171 0.000 1.178 57 F CA -0.136 57.945 58.000 0.135 0.000 1.301 57 F CB 0.504 39.565 39.000 0.101 0.000 1.175 57 F HN -0.026 nan 8.300 nan 0.000 0.593 58 V N 1.298 121.425 119.914 0.354 0.000 2.735 58 V HA 0.279 4.399 4.120 0.000 0.000 0.310 58 V C -0.860 175.324 176.094 0.150 0.000 1.061 58 V CA -0.801 61.630 62.300 0.219 0.000 0.913 58 V CB 1.918 33.793 31.823 0.086 0.000 1.005 58 V HN 0.592 nan 8.190 nan 0.000 0.428 59 E N 6.717 126.988 120.200 0.118 0.000 2.121 59 E HA 0.408 4.758 4.350 0.000 0.000 0.255 59 E C -1.992 174.641 176.600 0.056 0.000 0.906 59 E CA -2.256 54.198 56.400 0.090 0.000 0.745 59 E CB 1.642 31.389 29.700 0.078 0.000 1.155 59 E HN 0.342 nan 8.360 nan 0.000 0.424 60 P HA -0.022 nan 4.420 nan 0.000 0.236 60 P C -0.659 176.677 177.300 0.060 0.000 1.177 60 P CA 0.506 63.622 63.100 0.027 0.000 0.773 60 P CB 0.086 31.802 31.700 0.027 0.000 0.878 61 H N -1.267 117.785 119.070 -0.031 0.000 3.287 61 H HA 0.589 5.145 4.556 0.000 0.000 0.329 61 H C -1.520 173.794 175.328 -0.022 0.000 1.130 61 H CA -0.535 55.494 56.048 -0.032 0.000 1.593 61 H CB 0.615 30.308 29.762 -0.114 0.000 1.916 61 H HN -0.120 nan 8.280 nan 0.000 0.503 62 I N 3.305 123.901 120.570 0.043 0.000 3.006 62 I HA 0.302 4.472 4.170 0.000 0.000 0.306 62 I C -1.192 174.852 176.117 -0.122 0.000 1.250 62 I CA -0.723 60.621 61.300 0.073 0.000 0.996 62 I CB 2.113 40.134 38.000 0.034 0.000 1.261 62 I HN 0.708 nan 8.210 nan 0.000 0.442 63 H N 7.782 126.847 119.070 -0.008 0.000 2.643 63 H HA 0.337 4.893 4.556 0.000 0.000 0.259 63 H C 0.388 175.681 175.328 -0.060 0.000 1.298 63 H CA -0.280 55.729 56.048 -0.064 0.000 1.301 63 H CB 1.318 30.994 29.762 -0.143 0.000 1.422 63 H HN 0.504 nan 8.280 nan 0.000 0.521 64 L N 1.153 122.364 121.223 -0.019 0.000 2.465 64 L HA -0.129 4.211 4.340 0.000 0.000 0.224 64 L C 1.823 178.692 176.870 -0.001 0.000 1.145 64 L CA 0.653 55.472 54.840 -0.034 0.000 0.834 64 L CB -0.051 41.952 42.059 -0.094 0.000 0.944 64 L HN 0.510 nan 8.230 nan 0.000 0.451 65 D N -1.439 118.975 120.400 0.024 0.000 2.277 65 D HA -0.145 4.495 4.640 0.000 0.000 0.208 65 D C 1.735 178.121 176.300 0.144 0.000 0.962 65 D CA 1.478 55.519 54.000 0.069 0.000 0.865 65 D CB -0.336 40.507 40.800 0.071 0.000 0.939 65 D HN 0.311 nan 8.370 nan 0.000 0.510 66 T N -4.009 110.582 114.554 0.061 0.000 3.023 66 T HA 0.096 4.446 4.350 0.000 0.000 0.253 66 T C 0.982 175.791 174.700 0.182 0.000 1.038 66 T CA -0.195 61.938 62.100 0.056 0.000 0.962 66 T CB -0.281 68.373 68.868 -0.357 0.000 1.018 66 T HN 0.031 nan 8.240 nan 0.000 0.521 67 T N 2.449 117.072 114.554 0.115 0.000 2.903 67 T HA 0.103 4.453 4.350 0.000 0.000 0.314 67 T C 0.387 175.118 174.700 0.053 0.000 1.078 67 T CA 0.340 62.496 62.100 0.094 0.000 1.114 67 T CB -0.061 68.815 68.868 0.014 0.000 0.987 67 T HN 0.469 nan 8.240 nan 0.000 0.548 68 Q N 0.523 120.339 119.800 0.028 0.000 2.460 68 Q HA -0.165 4.175 4.340 0.000 0.000 0.248 68 Q C 0.988 176.854 176.000 -0.224 0.000 0.847 68 Q CA 1.560 57.275 55.803 -0.147 0.000 1.214 68 Q CB -2.764 25.875 28.738 -0.165 0.000 1.523 68 Q HN 1.037 nan 8.270 nan 0.000 0.602 69 T N -3.713 110.796 114.554 -0.074 0.000 3.069 69 T HA 0.557 4.907 4.350 0.000 0.000 0.252 69 T C 0.802 175.390 174.700 -0.186 0.000 1.053 69 T CA 0.368 62.425 62.100 -0.073 0.000 0.964 69 T CB 0.398 69.389 68.868 0.205 0.000 1.005 69 T HN 0.504 nan 8.240 nan 0.000 0.532 70 A N 0.817 123.492 122.820 -0.241 0.000 2.540 70 A HA 0.516 4.836 4.320 0.000 0.000 0.239 70 A C 1.731 178.825 177.584 -0.817 0.000 1.061 70 A CA 0.355 52.238 52.037 -0.257 0.000 0.758 70 A CB -1.076 18.016 19.000 0.153 0.000 0.991 70 A HN 1.503 nan 8.150 nan 0.000 0.502 71 G N 1.239 109.431 108.800 -1.013 0.000 2.179 71 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 71 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 71 G C 0.040 174.406 174.900 -0.889 0.000 0.977 71 G CA 0.639 44.685 45.100 -1.757 0.000 0.641 71 G HN 1.009 nan 8.290 nan 0.000 0.533 72 Q N 0.030 119.507 119.800 -0.538 0.000 2.357 72 Q HA 0.394 4.734 4.340 0.000 0.000 0.266 72 Q C -1.701 174.142 176.000 -0.262 0.000 1.021 72 Q CA -1.845 53.748 55.803 -0.351 0.000 0.784 72 Q CB 2.684 31.245 28.738 -0.296 0.000 1.243 72 Q HN 0.262 nan 8.270 nan 0.000 0.465 73 P HA -0.034 nan 4.420 nan 0.000 0.235 73 P C -0.454 176.719 177.300 -0.211 0.000 1.177 73 P CA 0.601 63.582 63.100 -0.198 0.000 0.785 73 P CB 0.726 32.343 31.700 -0.139 0.000 0.885 74 N N -0.606 117.966 118.700 -0.212 0.000 2.312 74 N HA 0.192 4.932 4.740 0.000 0.000 0.296 74 N C -0.924 174.470 175.510 -0.193 0.000 1.193 74 N CA -0.431 52.527 53.050 -0.155 0.000 0.773 74 N CB 0.847 39.308 38.487 -0.044 0.000 1.435 74 N HN -0.062 nan 8.380 nan 0.000 0.484 75 W N 0.395 121.685 121.300 -0.017 0.000 2.313 75 W HA 0.317 4.977 4.660 0.000 0.000 0.328 75 W C 1.112 177.621 176.519 -0.018 0.000 1.197 75 W CA -0.485 56.854 57.345 -0.010 0.000 1.235 75 W CB 0.417 29.879 29.460 0.004 0.000 1.158 75 W HN 0.395 nan 8.180 nan 0.000 0.578 76 N N 2.409 121.264 118.700 0.258 0.000 2.406 76 N HA -0.071 4.669 4.740 0.000 0.000 0.265 76 N C 0.907 176.504 175.510 0.146 0.000 1.203 76 N CA -0.078 53.054 53.050 0.136 0.000 0.945 76 N CB 0.593 39.130 38.487 0.082 0.000 1.165 76 N HN 0.474 nan 8.380 nan 0.000 0.485 77 Q N 1.141 121.006 119.800 0.109 0.000 2.250 77 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 77 Q C 1.937 177.965 176.000 0.047 0.000 0.941 77 Q CA 0.881 56.726 55.803 0.070 0.000 0.872 77 Q CB 0.087 28.862 28.738 0.063 0.000 0.965 77 Q HN 0.773 nan 8.270 nan 0.000 0.480 78 S N -0.947 114.788 115.700 0.058 0.000 2.436 78 S HA 0.092 4.562 4.470 0.000 0.000 0.228 78 S C 1.607 176.243 174.600 0.060 0.000 1.014 78 S CA 0.994 59.225 58.200 0.052 0.000 0.950 78 S CB 0.099 63.337 63.200 0.063 0.000 0.784 78 S HN 0.451 nan 8.310 nan 0.000 0.504 79 G N 1.331 110.179 108.800 0.080 0.000 2.176 79 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 79 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 79 G C 0.303 175.305 174.900 0.170 0.000 0.979 79 G CA 0.513 45.693 45.100 0.133 0.000 0.641 79 G HN 1.240 nan 8.290 nan 0.000 0.530 80 T N -1.436 113.171 114.554 0.088 0.000 2.868 80 T HA 0.555 4.905 4.350 0.000 0.000 0.292 80 T C 1.634 176.356 174.700 0.036 0.000 1.028 80 T CA 0.193 62.322 62.100 0.049 0.000 1.059 80 T CB 1.700 70.608 68.868 0.066 0.000 0.991 80 T HN 0.939 nan 8.240 nan 0.000 0.531 81 L N 1.243 122.486 121.223 0.034 0.000 2.017 81 L HA 0.081 4.421 4.340 0.000 0.000 0.208 81 L C 2.143 179.058 176.870 0.075 0.000 1.073 81 L CA 1.690 56.568 54.840 0.064 0.000 0.745 81 L CB -1.317 40.833 42.059 0.151 0.000 0.894 81 L HN 0.808 nan 8.230 nan 0.000 0.432 82 F N 0.833 120.793 119.950 0.017 0.000 2.065 82 F HA -0.280 4.247 4.527 0.000 0.000 0.298 82 F C 2.571 178.367 175.800 -0.006 0.000 1.112 82 F CA 2.309 60.332 58.000 0.037 0.000 1.212 82 F CB -0.394 38.636 39.000 0.050 0.000 0.975 82 F HN 0.386 nan 8.300 nan 0.000 0.476 83 E N -0.371 119.867 120.200 0.063 0.000 2.106 83 E HA -0.109 4.242 4.350 0.000 0.000 0.192 83 E C 2.460 178.946 176.600 -0.190 0.000 0.984 83 E CA 1.035 57.396 56.400 -0.065 0.000 0.806 83 E CB -0.690 29.047 29.700 0.062 0.000 0.750 83 E HN 0.524 nan 8.360 nan 0.000 0.458 84 G N 1.359 110.012 108.800 -0.244 0.000 2.440 84 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 84 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 84 G C 1.576 176.121 174.900 -0.591 0.000 1.154 84 G CA 0.939 45.738 45.100 -0.501 0.000 0.767 84 G HN 0.267 nan 8.290 nan 0.000 0.552 85 I N 0.456 120.779 120.570 -0.411 0.000 2.226 85 I HA -0.159 4.011 4.170 0.000 0.000 0.245 85 I C 2.769 178.811 176.117 -0.124 0.000 1.100 85 I CA 1.259 62.452 61.300 -0.177 0.000 1.374 85 I CB -0.266 37.698 38.000 -0.060 0.000 1.057 85 I HN 0.269 nan 8.210 nan 0.000 0.413 86 E N 0.425 120.475 120.200 -0.249 0.000 2.072 86 E HA -0.178 4.172 4.350 0.000 0.000 0.191 86 E C 2.338 178.870 176.600 -0.113 0.000 0.985 86 E CA 0.748 57.032 56.400 -0.193 0.000 0.801 86 E CB -0.021 29.521 29.700 -0.263 0.000 0.750 86 E HN 0.344 nan 8.360 nan 0.000 0.452 87 R N 0.482 120.906 120.500 -0.127 0.000 2.096 87 R HA -0.129 4.211 4.340 0.000 0.000 0.235 87 R C 1.986 178.251 176.300 -0.057 0.000 1.127 87 R CA 0.815 56.856 56.100 -0.099 0.000 0.968 87 R CB -0.681 29.554 30.300 -0.109 0.000 0.861 87 R HN 0.496 nan 8.270 nan 0.000 0.440 88 W N 1.443 122.602 121.300 -0.234 0.000 2.381 88 W HA -0.141 4.519 4.660 -0.000 0.000 0.301 88 W C 1.764 178.245 176.519 -0.063 0.000 1.205 88 W CA 1.505 58.770 57.345 -0.134 0.000 1.285 88 W CB -0.116 29.295 29.460 -0.082 0.000 1.133 88 W HN 0.097 nan 8.180 nan 0.000 0.521 89 A N 1.016 123.839 122.820 0.004 0.000 1.978 89 A HA -0.252 4.068 4.320 0.000 0.000 0.220 89 A C 1.723 179.212 177.584 -0.158 0.000 1.170 89 A CA 1.911 53.902 52.037 -0.078 0.000 0.636 89 A CB -0.946 18.054 19.000 -0.000 0.000 0.810 89 A HN 0.517 nan 8.150 nan 0.000 0.448 90 E N -1.091 119.022 120.200 -0.146 0.000 2.409 90 E HA -0.111 4.239 4.350 0.000 0.000 0.198 90 E C 1.904 178.386 176.600 -0.196 0.000 1.024 90 E CA 0.574 56.888 56.400 -0.143 0.000 0.861 90 E CB -0.059 29.572 29.700 -0.115 0.000 0.788 90 E HN 0.575 nan 8.360 nan 0.000 0.521 91 R N 1.050 121.371 120.500 -0.300 0.000 2.362 91 R HA 0.055 4.395 4.340 0.000 0.000 0.227 91 R C 1.801 177.865 176.300 -0.393 0.000 0.905 91 R CA -0.013 55.875 56.100 -0.353 0.000 1.067 91 R CB 0.225 30.258 30.300 -0.444 0.000 1.078 91 R HN -0.078 nan 8.270 nan 0.000 0.516 92 K N 0.464 120.644 120.400 -0.367 0.000 2.127 92 K HA -0.186 4.134 4.320 0.000 0.000 0.208 92 K C 1.631 178.113 176.600 -0.196 0.000 1.047 92 K CA 1.791 57.901 56.287 -0.295 0.000 0.927 92 K CB -0.121 32.267 32.500 -0.187 0.000 0.716 92 K HN 0.247 nan 8.250 nan 0.000 0.450 93 A N 0.416 123.142 122.820 -0.157 0.000 2.070 93 A HA -0.083 4.237 4.320 0.000 0.000 0.220 93 A C 1.665 179.183 177.584 -0.111 0.000 1.159 93 A CA 0.957 52.928 52.037 -0.111 0.000 0.656 93 A CB -0.173 18.772 19.000 -0.091 0.000 0.800 93 A HN 0.244 nan 8.150 nan 0.000 0.453 94 L N -1.228 119.905 121.223 -0.150 0.000 2.567 94 L HA 0.212 4.552 4.340 0.000 0.000 0.225 94 L C 0.577 177.372 176.870 -0.124 0.000 1.119 94 L CA 0.336 55.097 54.840 -0.132 0.000 0.871 94 L CB -1.164 40.803 42.059 -0.153 0.000 1.036 94 L HN 0.367 nan 8.230 nan 0.000 0.459 95 L N 2.336 123.468 121.223 -0.151 0.000 2.462 95 L HA 0.191 4.531 4.340 0.000 0.000 0.283 95 L C 0.594 177.443 176.870 -0.034 0.000 1.166 95 L CA 0.356 55.132 54.840 -0.106 0.000 0.964 95 L CB -0.203 41.771 42.059 -0.141 0.000 1.294 95 L HN 0.266 nan 8.230 nan 0.000 0.449 96 T N -1.251 113.298 114.554 -0.009 0.000 2.888 96 T HA 0.270 4.620 4.350 0.000 0.000 0.288 96 T C 1.021 175.763 174.700 0.069 0.000 1.063 96 T CA -0.168 61.953 62.100 0.035 0.000 1.010 96 T CB 0.891 69.778 68.868 0.031 0.000 1.214 96 T HN 0.522 nan 8.240 nan 0.000 0.533 97 H N 0.434 119.509 119.070 0.008 0.000 2.265 97 H HA -0.101 4.455 4.556 0.000 0.000 0.295 97 H C 1.451 176.794 175.328 0.025 0.000 1.084 97 H CA 2.730 58.789 56.048 0.019 0.000 1.261 97 H CB -0.333 29.438 29.762 0.016 0.000 1.360 97 H HN 0.675 nan 8.280 nan 0.000 0.487 98 D N -0.514 119.956 120.400 0.118 0.000 2.144 98 D HA -0.139 4.501 4.640 0.000 0.000 0.199 98 D C 1.892 178.191 176.300 -0.001 0.000 0.984 98 D CA 1.477 55.507 54.000 0.050 0.000 0.834 98 D CB -0.557 40.289 40.800 0.077 0.000 0.955 98 D HN 0.581 nan 8.370 nan 0.000 0.465 99 D N 0.036 120.435 120.400 -0.002 0.000 2.097 99 D HA -0.124 4.516 4.640 0.000 0.000 0.195 99 D C 2.002 178.294 176.300 -0.015 0.000 0.989 99 D CA 0.831 54.822 54.000 -0.015 0.000 0.827 99 D CB 0.063 40.848 40.800 -0.026 0.000 0.966 99 D HN -0.050 nan 8.370 nan 0.000 0.456 100 V N 0.456 120.356 119.914 -0.023 0.000 2.295 100 V HA -0.225 3.895 4.120 0.000 0.000 0.246 100 V C 2.423 178.494 176.094 -0.038 0.000 1.049 100 V CA 1.891 64.179 62.300 -0.020 0.000 1.024 100 V CB -0.485 31.319 31.823 -0.031 0.000 0.648 100 V HN 0.240 nan 8.190 nan 0.000 0.447 101 K N -0.448 119.909 120.400 -0.071 0.000 2.057 101 K HA -0.224 4.096 4.320 0.000 0.000 0.207 101 K C 2.333 179.005 176.600 0.119 0.000 1.049 101 K CA 1.371 57.663 56.287 0.007 0.000 0.931 101 K CB -0.274 32.221 32.500 -0.008 0.000 0.714 101 K HN 0.347 nan 8.250 nan 0.000 0.440 102 Q N 1.489 121.327 119.800 0.062 0.000 2.050 102 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 102 Q C 1.997 178.025 176.000 0.047 0.000 0.980 102 Q CA 1.602 57.441 55.803 0.061 0.000 0.840 102 Q CB 0.068 28.811 28.738 0.008 0.000 0.898 102 Q HN 0.289 nan 8.270 nan 0.000 0.424 103 R N -0.387 120.116 120.500 0.004 0.000 2.073 103 R HA -0.019 4.321 4.340 0.000 0.000 0.229 103 R C 2.376 178.641 176.300 -0.059 0.000 1.120 103 R CA 1.012 57.088 56.100 -0.039 0.000 0.967 103 R CB -0.351 29.933 30.300 -0.027 0.000 0.862 103 R HN 0.255 nan 8.270 nan 0.000 0.436 104 A N 0.395 123.192 122.820 -0.039 0.000 1.877 104 A HA -0.191 4.129 4.320 0.000 0.000 0.216 104 A C 1.822 179.337 177.584 -0.115 0.000 1.186 104 A CA 1.098 53.075 52.037 -0.100 0.000 0.620 104 A CB -0.893 18.029 19.000 -0.131 0.000 0.822 104 A HN 0.477 nan 8.150 nan 0.000 0.443 105 W N -0.376 120.857 121.300 -0.113 0.000 2.374 105 W HA -0.177 4.483 4.660 -0.000 0.000 0.288 105 W C 2.601 179.020 176.519 -0.167 0.000 1.218 105 W CA 1.552 58.829 57.345 -0.113 0.000 1.245 105 W CB -0.000 29.405 29.460 -0.090 0.000 1.126 105 W HN 0.482 nan 8.180 nan 0.000 0.545 106 Q N -0.245 119.575 119.800 0.032 0.000 2.050 106 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 106 Q C 1.958 177.645 176.000 -0.522 0.000 0.980 106 Q CA 2.689 58.376 55.803 -0.193 0.000 0.840 106 Q CB -0.835 27.748 28.738 -0.259 0.000 0.898 106 Q HN 0.044 nan 8.270 nan 0.000 0.424 107 T N 0.676 114.939 114.554 -0.485 0.000 2.857 107 T HA -0.015 4.335 4.350 0.000 0.000 0.266 107 T C 1.682 176.267 174.700 -0.192 0.000 1.048 107 T CA 1.051 62.850 62.100 -0.503 0.000 1.139 107 T CB -0.181 68.494 68.868 -0.321 0.000 0.874 107 T HN 0.209 nan 8.240 nan 0.000 0.455 108 L N 0.529 121.665 121.223 -0.146 0.000 2.083 108 L HA -0.102 4.238 4.340 0.000 0.000 0.209 108 L C 2.596 179.486 176.870 0.034 0.000 1.083 108 L CA 1.349 56.127 54.840 -0.103 0.000 0.752 108 L CB -0.405 41.465 42.059 -0.314 0.000 0.899 108 L HN 0.206 nan 8.230 nan 0.000 0.433 109 K N -1.050 119.415 120.400 0.109 0.000 2.097 109 K HA -0.178 4.142 4.320 0.000 0.000 0.205 109 K C 1.970 178.743 176.600 0.289 0.000 1.050 109 K CA 1.292 57.691 56.287 0.188 0.000 0.938 109 K CB -0.185 32.434 32.500 0.198 0.000 0.718 109 K HN 0.260 nan 8.250 nan 0.000 0.442 110 W N 2.003 123.334 121.300 0.051 0.000 2.363 110 W HA -0.085 4.575 4.660 0.000 0.000 0.296 110 W C 1.997 178.540 176.519 0.040 0.000 1.212 110 W CA 0.584 57.953 57.345 0.040 0.000 1.260 110 W CB -0.865 28.617 29.460 0.037 0.000 1.131 110 W HN 0.206 nan 8.180 nan 0.000 0.530 111 Q N -0.204 119.752 119.800 0.260 0.000 2.079 111 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 111 Q C 2.174 178.271 176.000 0.160 0.000 0.974 111 Q CA 1.589 57.496 55.803 0.174 0.000 0.840 111 Q CB -0.560 28.241 28.738 0.104 0.000 0.898 111 Q HN 0.274 nan 8.270 nan 0.000 0.430 112 I N 0.740 121.396 120.570 0.144 0.000 2.226 112 I HA -0.278 3.892 4.170 0.000 0.000 0.245 112 I C 2.392 178.591 176.117 0.135 0.000 1.100 112 I CA 1.004 62.386 61.300 0.136 0.000 1.374 112 I CB -0.398 37.663 38.000 0.102 0.000 1.057 112 I HN 0.156 nan 8.210 nan 0.000 0.413 113 A N 0.638 123.538 122.820 0.134 0.000 2.019 113 A HA -0.154 4.166 4.320 0.000 0.000 0.219 113 A C 1.630 179.280 177.584 0.111 0.000 1.164 113 A CA 1.588 53.689 52.037 0.106 0.000 0.644 113 A CB -0.494 18.562 19.000 0.093 0.000 0.805 113 A HN 0.428 nan 8.150 nan 0.000 0.449 114 N N -0.490 118.298 118.700 0.147 0.000 2.295 114 N HA 0.237 4.977 4.740 0.000 0.000 0.221 114 N C 0.953 176.637 175.510 0.289 0.000 1.129 114 N CA 0.796 53.953 53.050 0.179 0.000 0.836 114 N CB 0.230 38.806 38.487 0.148 0.000 1.040 114 N HN 0.561 nan 8.380 nan 0.000 0.494 115 G N 0.820 109.755 108.800 0.225 0.000 2.179 115 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 115 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 115 G C 0.005 175.052 174.900 0.245 0.000 1.010 115 G CA -0.092 45.133 45.100 0.208 0.000 0.736 115 G HN 0.395 nan 8.290 nan 0.000 0.513 116 I N 0.218 120.934 120.570 0.244 0.000 2.312 116 I HA 0.253 4.423 4.170 0.000 0.000 0.291 116 I C 1.233 177.425 176.117 0.124 0.000 1.031 116 I CA -0.191 61.244 61.300 0.226 0.000 1.293 116 I CB 1.367 39.484 38.000 0.195 0.000 1.403 116 I HN 0.150 nan 8.210 nan 0.000 0.484 117 Q N 4.137 123.980 119.800 0.072 0.000 2.217 117 Q HA 0.215 4.555 4.340 0.000 0.000 0.217 117 Q C -0.684 175.069 176.000 -0.412 0.000 0.844 117 Q CA 0.074 55.799 55.803 -0.130 0.000 0.957 117 Q CB 0.723 29.353 28.738 -0.181 0.000 1.127 117 Q HN 0.652 nan 8.270 nan 0.000 0.503 118 H N -0.510 118.614 119.070 0.091 0.000 2.840 118 H HA 0.482 5.038 4.556 0.000 0.000 0.340 118 H C -1.343 173.996 175.328 0.017 0.000 1.004 118 H CA -0.601 55.474 56.048 0.044 0.000 1.288 118 H CB 1.909 31.696 29.762 0.043 0.000 1.607 118 H HN -0.178 nan 8.280 nan 0.000 0.522 119 V N 3.063 123.016 119.914 0.064 0.000 2.760 119 V HA 0.422 4.542 4.120 0.000 0.000 0.309 119 V C -0.521 175.542 176.094 -0.053 0.000 1.077 119 V CA -0.923 61.379 62.300 0.004 0.000 0.910 119 V CB 2.212 34.015 31.823 -0.033 0.000 1.008 119 V HN 0.698 nan 8.190 nan 0.000 0.424 120 R N 2.085 122.533 120.500 -0.088 0.000 2.337 120 R HA 0.615 4.955 4.340 0.000 0.000 0.319 120 R C -0.693 175.456 176.300 -0.251 0.000 0.954 120 R CA -0.116 55.874 56.100 -0.183 0.000 0.840 120 R CB 1.551 31.727 30.300 -0.206 0.000 1.164 120 R HN 0.779 nan 8.270 nan 0.000 0.472 121 T N 2.646 117.030 114.554 -0.283 0.000 2.824 121 T HA 0.320 4.670 4.350 0.000 0.000 0.280 121 T C -0.859 173.573 174.700 -0.447 0.000 0.995 121 T CA -0.498 61.420 62.100 -0.303 0.000 1.009 121 T CB 0.522 69.269 68.868 -0.203 0.000 0.955 121 T HN 0.668 nan 8.240 nan 0.000 0.452 122 H N 1.506 120.248 119.070 -0.547 0.000 2.511 122 H HA 0.628 5.184 4.556 0.000 0.000 0.346 122 H C -0.321 174.846 175.328 -0.269 0.000 1.128 122 H CA -0.239 55.505 56.048 -0.506 0.000 1.342 122 H CB 1.251 30.453 29.762 -0.934 0.000 1.470 122 H HN 0.315 nan 8.280 nan 0.000 0.546 123 V N 2.293 122.219 119.914 0.020 0.000 2.623 123 V HA 0.061 4.181 4.120 0.000 0.000 0.304 123 V C -0.431 175.734 176.094 0.118 0.000 1.054 123 V CA -1.043 61.288 62.300 0.051 0.000 0.882 123 V CB 1.859 33.672 31.823 -0.018 0.000 1.002 123 V HN 0.796 nan 8.190 nan 0.000 0.424 124 D N 3.541 124.001 120.400 0.100 0.000 2.412 124 D HA 0.080 4.720 4.640 0.000 0.000 0.257 124 D C 0.759 177.008 176.300 -0.085 0.000 1.217 124 D CA 0.269 54.244 54.000 -0.042 0.000 0.897 124 D CB 1.604 42.353 40.800 -0.086 0.000 1.132 124 D HN 0.494 nan 8.370 nan 0.000 0.493 125 V N 1.221 121.044 119.914 -0.151 0.000 3.214 125 V HA 0.255 4.375 4.120 0.000 0.000 0.330 125 V C 0.644 176.629 176.094 -0.182 0.000 1.403 125 V CA -0.418 61.809 62.300 -0.122 0.000 1.143 125 V CB -0.068 31.703 31.823 -0.087 0.000 1.098 125 V HN 0.325 nan 8.190 nan 0.000 0.463 126 S N 2.787 118.290 115.700 -0.328 0.000 3.697 126 S HA 0.361 4.831 4.470 0.000 0.000 0.207 126 S C -0.216 174.199 174.600 -0.307 0.000 1.459 126 S CA 0.053 57.912 58.200 -0.568 0.000 1.122 126 S CB -0.629 61.982 63.200 -0.982 0.000 1.311 126 S HN 0.811 nan 8.310 nan 0.000 0.487 127 D N 0.356 120.721 120.400 -0.057 0.000 2.613 127 D HA 0.425 5.065 4.640 0.000 0.000 0.230 127 D C 0.538 176.883 176.300 0.074 0.000 1.365 127 D CA -0.572 53.459 54.000 0.051 0.000 0.976 127 D CB 0.959 41.776 40.800 0.029 0.000 1.415 127 D HN 0.094 nan 8.370 nan 0.000 0.589 128 A N 2.564 125.451 122.820 0.111 0.000 2.024 128 A HA -0.139 4.181 4.320 0.000 0.000 0.220 128 A C 1.842 179.453 177.584 0.046 0.000 1.164 128 A CA 2.340 54.422 52.037 0.076 0.000 0.643 128 A CB -0.675 18.364 19.000 0.066 0.000 0.806 128 A HN 0.669 nan 8.150 nan 0.000 0.451 129 T N -3.194 111.387 114.554 0.046 0.000 3.088 129 T HA 0.248 4.598 4.350 0.000 0.000 0.259 129 T C 0.762 175.483 174.700 0.035 0.000 1.122 129 T CA 0.489 62.610 62.100 0.036 0.000 1.095 129 T CB -0.676 68.214 68.868 0.037 0.000 0.930 129 T HN 0.633 nan 8.240 nan 0.000 0.508 130 L N 1.458 122.701 121.223 0.033 0.000 3.742 130 L HA -0.250 4.090 4.340 0.000 0.000 0.431 130 L C 1.521 178.417 176.870 0.043 0.000 1.220 130 L CA 0.381 55.237 54.840 0.026 0.000 0.863 130 L CB -2.582 39.484 42.059 0.012 0.000 1.751 130 L HN 0.370 nan 8.230 nan 0.000 0.922 131 T N -0.657 113.931 114.554 0.057 0.000 2.652 131 T HA -0.226 4.124 4.350 0.000 0.000 0.267 131 T C 1.911 176.659 174.700 0.079 0.000 1.039 131 T CA 1.847 63.996 62.100 0.082 0.000 1.153 131 T CB -0.025 68.889 68.868 0.077 0.000 0.863 131 T HN 0.678 nan 8.240 nan 0.000 0.428 132 A N 0.981 123.837 122.820 0.060 0.000 1.930 132 A HA 0.023 4.343 4.320 0.000 0.000 0.217 132 A C 2.246 179.837 177.584 0.013 0.000 1.175 132 A CA 1.212 53.273 52.037 0.040 0.000 0.627 132 A CB -0.739 18.300 19.000 0.065 0.000 0.815 132 A HN 0.415 nan 8.150 nan 0.000 0.443 133 L N -0.112 121.121 121.223 0.016 0.000 2.017 133 L HA -0.128 4.212 4.340 0.000 0.000 0.208 133 L C 2.195 179.071 176.870 0.011 0.000 1.073 133 L CA 2.263 57.102 54.840 -0.003 0.000 0.745 133 L CB -0.467 41.586 42.059 -0.010 0.000 0.894 133 L HN 0.320 nan 8.230 nan 0.000 0.432 134 K N -0.466 119.964 120.400 0.050 0.000 2.097 134 K HA -0.116 4.204 4.320 0.000 0.000 0.206 134 K C 2.086 178.760 176.600 0.124 0.000 1.049 134 K CA 1.301 57.647 56.287 0.098 0.000 0.933 134 K CB -0.396 32.188 32.500 0.140 0.000 0.717 134 K HN 0.505 nan 8.250 nan 0.000 0.442 135 A N 1.090 123.930 122.820 0.033 0.000 1.873 135 A HA -0.178 4.142 4.320 0.000 0.000 0.215 135 A C 2.113 179.627 177.584 -0.117 0.000 1.186 135 A CA 1.439 53.336 52.037 -0.235 0.000 0.616 135 A CB -0.373 18.411 19.000 -0.360 0.000 0.823 135 A HN 0.185 nan 8.150 nan 0.000 0.442 136 M N -0.354 119.201 119.600 -0.074 0.000 2.229 136 M HA 0.032 4.512 4.480 0.000 0.000 0.264 136 M C 1.778 178.040 176.300 -0.063 0.000 1.063 136 M CA 1.220 56.472 55.300 -0.081 0.000 1.114 136 M CB -0.638 31.914 32.600 -0.079 0.000 1.387 136 M HN 0.378 nan 8.290 nan 0.000 0.420 137 L N -0.880 120.326 121.223 -0.029 0.000 2.141 137 L HA -0.202 4.138 4.340 0.000 0.000 0.209 137 L C 2.132 179.006 176.870 0.007 0.000 1.094 137 L CA 1.226 56.057 54.840 -0.015 0.000 0.763 137 L CB -0.584 41.476 42.059 0.001 0.000 0.908 137 L HN 0.350 nan 8.230 nan 0.000 0.437 138 E N -0.617 119.603 120.200 0.033 0.000 2.072 138 E HA -0.151 4.199 4.350 0.000 0.000 0.190 138 E C 2.296 178.933 176.600 0.063 0.000 0.982 138 E CA 0.982 57.425 56.400 0.071 0.000 0.803 138 E CB 0.005 29.781 29.700 0.127 0.000 0.755 138 E HN 0.231 nan 8.360 nan 0.000 0.453 139 V N 2.073 121.989 119.914 0.003 0.000 2.332 139 V HA -0.307 3.813 4.120 0.000 0.000 0.248 139 V C 2.422 178.444 176.094 -0.120 0.000 1.055 139 V CA 1.986 64.241 62.300 -0.076 0.000 1.038 139 V CB -0.478 31.211 31.823 -0.222 0.000 0.651 139 V HN 0.235 nan 8.190 nan 0.000 0.450 140 K N -0.211 120.133 120.400 -0.094 0.000 2.063 140 K HA -0.270 4.050 4.320 0.000 0.000 0.208 140 K C 2.221 178.804 176.600 -0.029 0.000 1.048 140 K CA 1.979 58.216 56.287 -0.085 0.000 0.928 140 K CB -0.160 32.299 32.500 -0.069 0.000 0.713 140 K HN 0.542 nan 8.250 nan 0.000 0.442 141 Q N 0.128 119.937 119.800 0.014 0.000 2.079 141 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 141 Q C 1.952 178.015 176.000 0.106 0.000 0.974 141 Q CA 1.654 57.484 55.803 0.046 0.000 0.840 141 Q CB 0.053 28.823 28.738 0.053 0.000 0.898 141 Q HN 0.465 nan 8.270 nan 0.000 0.430 142 E N -0.035 120.273 120.200 0.181 0.000 2.106 142 E HA -0.133 4.217 4.350 0.000 0.000 0.192 142 E C 1.806 178.728 176.600 0.537 0.000 0.984 142 E CA 1.005 57.634 56.400 0.381 0.000 0.806 142 E CB 0.079 30.125 29.700 0.577 0.000 0.750 142 E HN 0.072 nan 8.360 nan 0.000 0.458 143 V N 0.486 120.552 119.914 0.252 0.000 3.541 143 V HA 0.089 4.209 4.120 0.000 0.000 0.267 143 V C 1.862 178.090 176.094 0.223 0.000 1.213 143 V CA 0.874 63.318 62.300 0.239 0.000 1.149 143 V CB -0.095 31.485 31.823 -0.404 0.000 0.822 143 V HN 0.272 nan 8.190 nan 0.000 0.462 144 A N 1.257 124.120 122.820 0.073 0.000 1.997 144 A HA -0.155 4.165 4.320 0.000 0.000 0.221 144 A C 0.329 177.819 177.584 -0.155 0.000 1.172 144 A CA 2.294 54.310 52.037 -0.035 0.000 0.645 144 A CB -1.761 17.214 19.000 -0.040 0.000 0.813 144 A HN 0.603 nan 8.150 nan 0.000 0.454 145 P HA -0.105 nan 4.420 nan 0.000 0.222 145 P C 1.035 177.867 177.300 -0.779 0.000 1.147 145 P CA 0.936 63.575 63.100 -0.768 0.000 0.790 145 P CB 0.014 30.836 31.700 -1.462 0.000 0.780 146 W N -1.747 119.568 121.300 0.025 0.000 2.866 146 W HA 0.390 5.050 4.660 0.000 0.000 0.258 146 W C 0.574 177.062 176.519 -0.052 0.000 1.183 146 W CA 0.128 57.480 57.345 0.011 0.000 1.451 146 W CB 0.538 30.039 29.460 0.069 0.000 0.959 146 W HN -0.213 nan 8.180 nan 0.000 0.622 147 I N 1.617 122.260 120.570 0.122 0.000 2.512 147 I HA 0.126 4.296 4.170 0.000 0.000 0.287 147 I C -0.721 175.355 176.117 -0.070 0.000 1.069 147 I CA -0.547 60.742 61.300 -0.019 0.000 1.056 147 I CB 2.338 40.329 38.000 -0.016 0.000 1.229 147 I HN -0.377 nan 8.210 nan 0.000 0.429 148 D N 6.934 127.260 120.400 -0.123 0.000 2.344 148 D HA 0.163 4.803 4.640 0.000 0.000 0.253 148 D C -0.479 175.805 176.300 -0.027 0.000 1.255 148 D CA -0.076 53.896 54.000 -0.047 0.000 0.894 148 D CB 1.759 42.581 40.800 0.037 0.000 1.067 148 D HN 0.109 nan 8.370 nan 0.000 0.492 149 L N 2.977 124.167 121.223 -0.054 0.000 2.275 149 L HA 0.182 4.522 4.340 0.000 0.000 0.288 149 L C -0.261 176.561 176.870 -0.080 0.000 1.046 149 L CA -0.240 54.553 54.840 -0.079 0.000 0.805 149 L CB 1.292 43.279 42.059 -0.121 0.000 1.193 149 L HN 0.197 nan 8.230 nan 0.000 0.426 150 Q N 5.057 124.799 119.800 -0.096 0.000 2.245 150 Q HA 0.548 4.888 4.340 0.000 0.000 0.256 150 Q C -1.116 174.781 176.000 -0.171 0.000 0.942 150 Q CA -0.499 55.232 55.803 -0.121 0.000 0.896 150 Q CB 2.461 31.122 28.738 -0.129 0.000 1.272 150 Q HN 0.607 nan 8.270 nan 0.000 0.442 151 I N 2.197 122.666 120.570 -0.167 0.000 2.378 151 I HA 0.305 4.475 4.170 0.000 0.000 0.291 151 I C -0.680 175.305 176.117 -0.221 0.000 0.992 151 I CA -0.921 60.266 61.300 -0.190 0.000 1.154 151 I CB 1.783 39.702 38.000 -0.135 0.000 1.315 151 I HN 0.249 nan 8.210 nan 0.000 0.448 152 V N 5.702 125.431 119.914 -0.309 0.000 2.394 152 V HA 0.436 4.556 4.120 0.000 0.000 0.282 152 V C 0.555 176.568 176.094 -0.134 0.000 1.031 152 V CA -0.741 61.379 62.300 -0.300 0.000 0.881 152 V CB 1.485 32.933 31.823 -0.624 0.000 0.982 152 V HN 0.827 nan 8.190 nan 0.000 0.451 153 A N 5.648 128.422 122.820 -0.076 0.000 2.457 153 A HA 0.479 4.799 4.320 0.000 0.000 0.298 153 A C -0.590 177.039 177.584 0.074 0.000 1.288 153 A CA -0.038 51.984 52.037 -0.026 0.000 0.956 153 A CB -0.553 18.406 19.000 -0.067 0.000 1.135 153 A HN 0.705 nan 8.150 nan 0.000 0.535 154 F N 7.079 126.980 119.950 -0.082 0.000 2.334 154 F HA 0.487 5.014 4.527 0.000 0.000 0.367 154 F C -2.220 173.500 175.800 -0.134 0.000 1.115 154 F CA -3.265 54.694 58.000 -0.069 0.000 1.116 154 F CB 1.716 40.696 39.000 -0.034 0.000 1.230 154 F HN 0.359 nan 8.300 nan 0.000 0.484 155 P HA 0.019 nan 4.420 nan 0.000 0.231 155 P C 0.262 177.072 177.300 -0.818 0.000 1.811 155 P CA 0.104 62.918 63.100 -0.476 0.000 1.051 155 P CB 0.943 32.499 31.700 -0.240 0.000 1.951 156 Q N 2.544 121.594 119.800 -1.250 0.000 2.217 156 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 156 Q C 1.240 176.809 176.000 -0.719 0.000 0.988 156 Q CA 1.933 56.929 55.803 -1.345 0.000 0.878 156 Q CB -0.265 27.851 28.738 -1.036 0.000 0.909 156 Q HN 0.286 nan 8.270 nan 0.000 0.424 157 E N -0.478 119.419 120.200 -0.504 0.000 2.463 157 E HA 0.279 4.629 4.350 0.000 0.000 0.193 157 E C 0.277 176.886 176.600 0.015 0.000 1.041 157 E CA 0.612 56.937 56.400 -0.124 0.000 0.879 157 E CB 0.303 29.823 29.700 -0.299 0.000 0.997 157 E HN 0.404 nan 8.360 nan 0.000 0.478 158 G N 0.747 109.480 108.800 -0.112 0.000 2.619 158 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 158 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 158 G C 0.376 175.207 174.900 -0.116 0.000 1.256 158 G CA -0.453 44.591 45.100 -0.094 0.000 0.826 158 G HN 0.110 nan 8.290 nan 0.000 0.619 159 I N 0.166 120.668 120.570 -0.113 0.000 2.556 159 I HA 0.145 4.315 4.170 0.000 0.000 0.251 159 I C 2.472 178.513 176.117 -0.126 0.000 1.105 159 I CA 0.647 61.891 61.300 -0.093 0.000 1.436 159 I CB -0.126 37.831 38.000 -0.073 0.000 1.139 159 I HN 0.401 nan 8.210 nan 0.000 0.438 160 L N -0.460 120.634 121.223 -0.215 0.000 2.477 160 L HA 0.090 4.430 4.340 0.000 0.000 0.220 160 L C 1.747 178.369 176.870 -0.414 0.000 1.106 160 L CA 0.446 55.059 54.840 -0.378 0.000 0.851 160 L CB -0.033 41.630 42.059 -0.659 0.000 0.994 160 L HN 0.074 nan 8.230 nan 0.000 0.462 161 S N -1.267 114.203 115.700 -0.383 0.000 2.577 161 S HA 0.102 4.572 4.470 0.000 0.000 0.219 161 S C -0.263 174.121 174.600 -0.359 0.000 0.962 161 S CA -0.136 57.654 58.200 -0.683 0.000 0.921 161 S CB -0.082 62.392 63.200 -1.210 0.000 0.789 161 S HN 0.265 nan 8.310 nan 0.000 0.497 162 Y N 1.799 121.942 120.300 -0.262 0.000 2.477 162 Y HA 0.446 4.996 4.550 0.000 0.000 0.347 162 Y C -3.072 172.774 175.900 -0.090 0.000 0.981 162 Y CA -2.574 55.447 58.100 -0.132 0.000 1.033 162 Y CB 1.254 39.648 38.460 -0.110 0.000 1.245 162 Y HN -0.084 nan 8.280 nan 0.000 0.455 163 P HA 0.045 nan 4.420 nan 0.000 0.262 163 P C -0.761 176.424 177.300 -0.191 0.000 1.199 163 P CA 0.870 63.754 63.100 -0.360 0.000 0.763 163 P CB 0.290 31.729 31.700 -0.435 0.000 0.790 164 N N 1.803 120.458 118.700 -0.076 0.000 2.714 164 N HA -0.170 4.570 4.740 0.000 0.000 0.250 164 N C 1.369 176.911 175.510 0.053 0.000 1.117 164 N CA 1.262 54.305 53.050 -0.011 0.000 0.719 164 N CB -1.613 36.869 38.487 -0.007 0.000 1.081 164 N HN 0.639 nan 8.380 nan 0.000 0.557 165 G N 0.639 109.490 108.800 0.086 0.000 2.446 165 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 165 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 165 G C 1.218 176.126 174.900 0.015 0.000 1.168 165 G CA 1.358 46.522 45.100 0.107 0.000 0.771 165 G HN 0.583 nan 8.290 nan 0.000 0.551 166 E N 0.323 120.517 120.200 -0.011 0.000 2.072 166 E HA 0.003 4.353 4.350 0.000 0.000 0.191 166 E C 2.818 179.415 176.600 -0.005 0.000 0.985 166 E CA 0.852 57.243 56.400 -0.015 0.000 0.801 166 E CB -0.218 29.471 29.700 -0.019 0.000 0.750 166 E HN 0.345 nan 8.360 nan 0.000 0.452 167 A N 0.938 123.759 122.820 0.000 0.000 1.902 167 A HA -0.157 4.163 4.320 0.000 0.000 0.217 167 A C 2.162 179.745 177.584 -0.003 0.000 1.181 167 A CA 1.096 53.136 52.037 0.003 0.000 0.623 167 A CB -0.608 18.395 19.000 0.005 0.000 0.818 167 A HN 0.296 nan 8.150 nan 0.000 0.443 168 L N -1.176 120.050 121.223 0.005 0.000 2.093 168 L HA -0.134 4.206 4.340 0.000 0.000 0.208 168 L C 2.516 179.364 176.870 -0.037 0.000 1.085 168 L CA 0.902 55.739 54.840 -0.004 0.000 0.755 168 L CB -0.449 41.625 42.059 0.024 0.000 0.904 168 L HN 0.455 nan 8.230 nan 0.000 0.435 169 L N 0.221 121.418 121.223 -0.042 0.000 2.017 169 L HA -0.227 4.113 4.340 0.000 0.000 0.208 169 L C 2.436 179.251 176.870 -0.091 0.000 1.073 169 L CA 1.871 56.672 54.840 -0.064 0.000 0.745 169 L CB -0.493 41.536 42.059 -0.051 0.000 0.894 169 L HN 0.261 nan 8.230 nan 0.000 0.432 170 E N -0.790 119.366 120.200 -0.073 0.000 2.106 170 E HA -0.278 4.072 4.350 0.000 0.000 0.192 170 E C 2.119 178.622 176.600 -0.162 0.000 0.984 170 E CA 1.141 57.470 56.400 -0.119 0.000 0.806 170 E CB -0.133 29.560 29.700 -0.011 0.000 0.750 170 E HN 0.665 nan 8.360 nan 0.000 0.458 171 E N -0.074 120.073 120.200 -0.088 0.000 2.077 171 E HA -0.224 4.126 4.350 0.000 0.000 0.193 171 E C 1.909 178.446 176.600 -0.105 0.000 0.989 171 E CA 1.024 57.378 56.400 -0.076 0.000 0.800 171 E CB -0.146 29.533 29.700 -0.036 0.000 0.746 171 E HN 0.339 nan 8.360 nan 0.000 0.452 172 A N 1.030 123.786 122.820 -0.107 0.000 1.940 172 A HA -0.163 4.157 4.320 0.000 0.000 0.219 172 A C 2.188 179.677 177.584 -0.159 0.000 1.176 172 A CA 1.227 53.199 52.037 -0.108 0.000 0.631 172 A CB -0.616 18.328 19.000 -0.092 0.000 0.814 172 A HN 0.313 nan 8.150 nan 0.000 0.446 173 L N -1.297 119.774 121.223 -0.252 0.000 2.056 173 L HA -0.144 4.196 4.340 0.000 0.000 0.207 173 L C 2.765 179.407 176.870 -0.380 0.000 1.078 173 L CA 1.286 55.899 54.840 -0.378 0.000 0.749 173 L CB -0.505 41.158 42.059 -0.661 0.000 0.901 173 L HN 0.335 nan 8.230 nan 0.000 0.433 174 R N 0.080 120.368 120.500 -0.354 0.000 2.193 174 R HA -0.081 4.259 4.340 0.000 0.000 0.229 174 R C 2.035 178.284 176.300 -0.084 0.000 1.110 174 R CA 0.915 56.912 56.100 -0.172 0.000 0.988 174 R CB -0.201 30.052 30.300 -0.078 0.000 0.871 174 R HN 0.368 nan 8.270 nan 0.000 0.458 175 L N -1.004 120.164 121.223 -0.092 0.000 2.558 175 L HA 0.133 4.473 4.340 0.000 0.000 0.225 175 L C 1.188 178.027 176.870 -0.051 0.000 1.128 175 L CA 0.576 55.385 54.840 -0.052 0.000 0.868 175 L CB 0.422 42.455 42.059 -0.043 0.000 1.006 175 L HN 0.462 nan 8.230 nan 0.000 0.454 176 G N -0.775 107.980 108.800 -0.075 0.000 2.227 176 G HA2 -0.154 3.806 3.960 0.000 0.000 0.168 176 G HA3 -0.154 3.806 3.960 0.000 0.000 0.168 176 G C 0.361 175.215 174.900 -0.076 0.000 1.006 176 G CA -0.260 44.803 45.100 -0.061 0.000 0.684 176 G HN 0.358 nan 8.290 nan 0.000 0.489 177 A N 0.618 123.378 122.820 -0.100 0.000 2.540 177 A HA 0.473 4.793 4.320 0.000 0.000 0.239 177 A C 1.214 178.734 177.584 -0.107 0.000 1.061 177 A CA 1.007 52.980 52.037 -0.107 0.000 0.758 177 A CB 0.251 19.181 19.000 -0.116 0.000 0.991 177 A HN 0.251 nan 8.150 nan 0.000 0.502 178 D N 0.610 120.945 120.400 -0.107 0.000 2.249 178 D HA 0.060 4.700 4.640 0.000 0.000 0.205 178 D C 0.139 176.373 176.300 -0.110 0.000 0.962 178 D CA 1.215 55.156 54.000 -0.098 0.000 0.860 178 D CB 0.157 40.897 40.800 -0.100 0.000 0.955 178 D HN 0.272 nan 8.370 nan 0.000 0.505 179 V N 1.170 121.002 119.914 -0.136 0.000 2.789 179 V HA 0.257 4.377 4.120 0.000 0.000 0.311 179 V C -0.036 175.981 176.094 -0.128 0.000 1.073 179 V CA -1.001 61.212 62.300 -0.145 0.000 0.921 179 V CB 2.778 34.484 31.823 -0.195 0.000 1.009 179 V HN -0.268 nan 8.190 nan 0.000 0.426 180 V N 2.786 122.630 119.914 -0.117 0.000 2.432 180 V HA 0.742 4.862 4.120 0.000 0.000 0.275 180 V C 0.858 176.921 176.094 -0.051 0.000 1.043 180 V CA 0.089 62.335 62.300 -0.089 0.000 0.925 180 V CB 1.068 32.832 31.823 -0.099 0.000 0.985 180 V HN 1.029 nan 8.190 nan 0.000 0.466 181 G N 2.621 111.435 108.800 0.024 0.000 2.552 181 G HA2 0.896 4.856 3.960 0.000 0.000 0.324 181 G HA3 0.896 4.856 3.960 0.000 0.000 0.324 181 G C -0.649 174.333 174.900 0.137 0.000 1.217 181 G CA -0.121 45.066 45.100 0.145 0.000 0.989 181 G HN 1.257 nan 8.290 nan 0.000 0.490 182 A N -0.979 121.973 122.820 0.220 0.000 2.566 182 A HA 0.697 5.017 4.320 0.000 0.000 0.290 182 A C -1.362 176.352 177.584 0.217 0.000 1.071 182 A CA -0.422 51.699 52.037 0.141 0.000 0.658 182 A CB 0.989 20.044 19.000 0.092 0.000 1.285 182 A HN 1.420 nan 8.150 nan 0.000 0.427 183 I N 1.310 121.937 120.570 0.095 0.000 2.850 183 I HA 0.278 4.448 4.170 0.000 0.000 0.282 183 I C -2.007 174.059 176.117 -0.085 0.000 1.629 183 I CA -1.724 59.633 61.300 0.095 0.000 0.792 183 I CB 1.920 39.945 38.000 0.042 0.000 1.776 183 I HN 0.479 nan 8.210 nan 0.000 0.578 184 P HA -0.259 nan 4.420 nan 0.000 0.216 184 P C 1.439 178.384 177.300 -0.592 0.000 1.157 184 P CA 1.685 64.441 63.100 -0.574 0.000 0.880 184 P CB -0.359 30.754 31.700 -0.977 0.000 0.791 185 H N -1.924 117.030 119.070 -0.192 0.000 2.543 185 H HA -0.048 4.508 4.556 0.000 0.000 0.286 185 H C 1.495 176.959 175.328 0.226 0.000 1.037 185 H CA 0.562 56.729 56.048 0.198 0.000 1.250 185 H CB -1.005 28.978 29.762 0.369 0.000 1.373 185 H HN 0.111 nan 8.280 nan 0.000 0.580 186 F N 2.247 121.845 119.950 -0.587 0.000 2.754 186 F HA 0.168 4.695 4.527 -0.000 0.000 0.297 186 F C 0.770 176.494 175.800 -0.127 0.000 1.122 186 F CA -0.482 57.314 58.000 -0.339 0.000 1.400 186 F CB 0.191 38.947 39.000 -0.406 0.000 1.117 186 F HN -0.054 nan 8.300 nan 0.000 0.587 187 E N 0.342 120.470 120.200 -0.119 0.000 2.422 187 E HA -0.078 4.272 4.350 0.000 0.000 0.260 187 E C 1.140 177.751 176.600 0.018 0.000 1.108 187 E CA -0.040 56.298 56.400 -0.103 0.000 0.943 187 E CB 0.246 29.944 29.700 -0.003 0.000 0.961 187 E HN 0.095 nan 8.360 nan 0.000 0.443 188 F N 0.313 120.263 119.950 0.000 0.000 2.154 188 F HA -0.149 4.378 4.527 -0.000 0.000 0.301 188 F C 1.771 177.478 175.800 -0.156 0.000 1.087 188 F CA 1.172 59.107 58.000 -0.108 0.000 1.274 188 F CB -0.793 38.141 39.000 -0.110 0.000 1.009 188 F HN 0.326 nan 8.300 nan 0.000 0.485 189 T N -3.929 110.626 114.554 0.001 0.000 2.883 189 T HA 0.381 4.732 4.350 0.000 0.000 0.296 189 T C 0.880 175.652 174.700 0.120 0.000 1.117 189 T CA -0.905 61.174 62.100 -0.035 0.000 1.006 189 T CB 2.503 71.229 68.868 -0.236 0.000 1.191 189 T HN 0.021 nan 8.240 nan 0.000 0.508 190 R N 0.169 120.777 120.500 0.180 0.000 2.105 190 R HA -0.133 4.207 4.340 0.000 0.000 0.239 190 R C 1.639 178.136 176.300 0.328 0.000 1.135 190 R CA 1.952 58.262 56.100 0.349 0.000 0.967 190 R CB -0.291 30.122 30.300 0.190 0.000 0.861 190 R HN 0.760 nan 8.270 nan 0.000 0.442 191 E N -0.518 119.796 120.200 0.190 0.000 2.077 191 E HA -0.180 4.171 4.350 0.000 0.000 0.193 191 E C 1.712 178.501 176.600 0.315 0.000 0.989 191 E CA 1.218 57.743 56.400 0.209 0.000 0.800 191 E CB -0.317 29.466 29.700 0.138 0.000 0.746 191 E HN 0.370 nan 8.360 nan 0.000 0.452 192 Y N 0.391 120.751 120.300 0.100 0.000 2.224 192 Y HA -0.027 4.523 4.550 0.000 0.000 0.289 192 Y C 2.410 178.318 175.900 0.013 0.000 1.146 192 Y CA 1.084 59.211 58.100 0.045 0.000 1.182 192 Y CB -1.150 37.314 38.460 0.006 0.000 0.983 192 Y HN 0.123 nan 8.280 nan 0.000 0.524 193 G N -0.524 108.379 108.800 0.171 0.000 2.421 193 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 193 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 193 G C 1.935 176.857 174.900 0.037 0.000 1.171 193 G CA 1.420 46.427 45.100 -0.156 0.000 0.775 193 G HN 0.280 nan 8.290 nan 0.000 0.543 194 V N 0.822 120.930 119.914 0.325 0.000 2.295 194 V HA -0.138 3.982 4.120 0.000 0.000 0.246 194 V C 2.682 178.965 176.094 0.315 0.000 1.049 194 V CA 2.275 64.784 62.300 0.349 0.000 1.024 194 V CB -0.313 31.718 31.823 0.348 0.000 0.648 194 V HN 0.448 nan 8.190 nan 0.000 0.447 195 E N 1.129 121.488 120.200 0.266 0.000 2.110 195 E HA -0.192 4.158 4.350 0.000 0.000 0.193 195 E C 2.337 179.045 176.600 0.180 0.000 0.988 195 E CA 1.657 58.193 56.400 0.227 0.000 0.804 195 E CB -0.423 29.358 29.700 0.136 0.000 0.745 195 E HN 0.724 nan 8.360 nan 0.000 0.458 196 S N -0.233 115.532 115.700 0.109 0.000 2.399 196 S HA -0.141 4.329 4.470 0.000 0.000 0.231 196 S C 2.064 176.731 174.600 0.112 0.000 1.022 196 S CA 1.151 59.387 58.200 0.060 0.000 0.983 196 S CB -0.546 62.649 63.200 -0.009 0.000 0.803 196 S HN 0.344 nan 8.310 nan 0.000 0.480 197 L N 0.524 121.833 121.223 0.144 0.000 2.109 197 L HA -0.041 4.299 4.340 0.000 0.000 0.207 197 L C 3.016 180.020 176.870 0.224 0.000 1.086 197 L CA 1.367 56.324 54.840 0.196 0.000 0.760 197 L CB -0.789 41.366 42.059 0.160 0.000 0.910 197 L HN 0.412 nan 8.230 nan 0.000 0.437 198 H N 0.657 119.827 119.070 0.166 0.000 2.353 198 H HA -0.136 4.420 4.556 0.000 0.000 0.300 198 H C 2.191 177.618 175.328 0.166 0.000 1.090 198 H CA 1.403 57.535 56.048 0.141 0.000 1.327 198 H CB 0.139 29.946 29.762 0.074 0.000 1.383 198 H HN 0.325 nan 8.280 nan 0.000 0.508 199 K N -0.133 120.410 120.400 0.238 0.000 2.097 199 K HA -0.076 4.244 4.320 0.000 0.000 0.205 199 K C 2.244 178.928 176.600 0.140 0.000 1.050 199 K CA 1.453 57.833 56.287 0.154 0.000 0.938 199 K CB 0.022 32.576 32.500 0.090 0.000 0.718 199 K HN 0.142 nan 8.250 nan 0.000 0.442 200 T N 0.862 115.502 114.554 0.143 0.000 2.708 200 T HA -0.105 4.245 4.350 0.000 0.000 0.266 200 T C 1.569 176.290 174.700 0.035 0.000 1.037 200 T CA 1.286 63.427 62.100 0.069 0.000 1.146 200 T CB -0.304 68.594 68.868 0.049 0.000 0.865 200 T HN 0.099 nan 8.240 nan 0.000 0.435 201 F N 1.456 121.431 119.950 0.040 0.000 2.186 201 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 201 F C 2.632 178.469 175.800 0.061 0.000 1.090 201 F CA 0.812 58.836 58.000 0.041 0.000 1.307 201 F CB -0.492 38.523 39.000 0.025 0.000 1.019 201 F HN 0.119 nan 8.300 nan 0.000 0.489 202 A N 0.082 123.047 122.820 0.241 0.000 1.902 202 A HA -0.147 4.173 4.320 0.000 0.000 0.217 202 A C 2.191 179.852 177.584 0.128 0.000 1.181 202 A CA 1.415 53.552 52.037 0.167 0.000 0.623 202 A CB -1.021 18.068 19.000 0.148 0.000 0.818 202 A HN 0.394 nan 8.150 nan 0.000 0.443 203 L N -0.924 120.377 121.223 0.130 0.000 2.056 203 L HA -0.158 4.182 4.340 0.000 0.000 0.207 203 L C 3.079 180.058 176.870 0.181 0.000 1.078 203 L CA 0.961 55.909 54.840 0.181 0.000 0.749 203 L CB -0.473 41.664 42.059 0.131 0.000 0.901 203 L HN 0.434 nan 8.230 nan 0.000 0.433 204 A N -0.854 122.003 122.820 0.060 0.000 1.933 204 A HA -0.200 4.120 4.320 0.000 0.000 0.218 204 A C 2.243 179.852 177.584 0.042 0.000 1.175 204 A CA 1.259 53.302 52.037 0.010 0.000 0.628 204 A CB -0.273 18.646 19.000 -0.135 0.000 0.814 204 A HN 0.383 nan 8.150 nan 0.000 0.444 205 Q N -0.461 119.373 119.800 0.056 0.000 2.137 205 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 205 Q C 2.030 178.030 176.000 0.001 0.000 0.960 205 Q CA 1.546 57.374 55.803 0.042 0.000 0.847 205 Q CB -0.301 28.479 28.738 0.070 0.000 0.915 205 Q HN 0.818 nan 8.270 nan 0.000 0.448 206 K N -0.126 120.265 120.400 -0.014 0.000 2.097 206 K HA -0.142 4.178 4.320 0.000 0.000 0.206 206 K C 0.991 177.383 176.600 -0.346 0.000 1.049 206 K CA 1.185 57.364 56.287 -0.180 0.000 0.933 206 K CB 0.059 32.428 32.500 -0.218 0.000 0.717 206 K HN 0.139 nan 8.250 nan 0.000 0.442 207 Y N 0.272 120.566 120.300 -0.011 0.000 2.458 207 Y HA 0.112 4.662 4.550 0.000 0.000 0.256 207 Y C -0.269 175.616 175.900 -0.025 0.000 1.159 207 Y CA -0.065 58.024 58.100 -0.019 0.000 1.261 207 Y CB 0.587 39.033 38.460 -0.024 0.000 1.119 207 Y HN 0.163 nan 8.280 nan 0.000 0.524 208 D N 1.372 121.814 120.400 0.070 0.000 2.828 208 D HA -0.186 4.454 4.640 0.000 0.000 0.241 208 D C -0.666 175.652 176.300 0.030 0.000 1.142 208 D CA 0.399 54.417 54.000 0.031 0.000 0.755 208 D CB -0.356 40.452 40.800 0.014 0.000 1.014 208 D HN 0.130 nan 8.370 nan 0.000 0.420 209 R N 0.177 120.690 120.500 0.021 0.000 2.919 209 R HA 0.653 4.993 4.340 0.000 0.000 0.260 209 R C 0.523 176.785 176.300 -0.064 0.000 1.067 209 R CA -0.933 55.156 56.100 -0.019 0.000 1.003 209 R CB 0.613 30.901 30.300 -0.018 0.000 1.192 209 R HN 0.136 nan 8.270 nan 0.000 0.488 210 L N 0.937 122.107 121.223 -0.089 0.000 2.479 210 L HA 0.521 4.861 4.340 0.000 0.000 0.249 210 L C 0.348 177.122 176.870 -0.160 0.000 1.178 210 L CA -0.525 54.243 54.840 -0.120 0.000 0.811 210 L CB 0.348 42.337 42.059 -0.118 0.000 1.187 210 L HN 0.320 nan 8.230 nan 0.000 0.480 211 I N 0.348 120.802 120.570 -0.194 0.000 2.545 211 I HA 0.311 4.481 4.170 0.000 0.000 0.292 211 I C -1.150 174.868 176.117 -0.165 0.000 1.040 211 I CA -0.318 60.843 61.300 -0.231 0.000 1.068 211 I CB 2.234 39.975 38.000 -0.432 0.000 1.251 211 I HN 0.492 nan 8.210 nan 0.000 0.424 212 D N 5.835 126.172 120.400 -0.105 0.000 2.375 212 D HA 0.267 4.907 4.640 0.000 0.000 0.241 212 D C -1.384 174.957 176.300 0.068 0.000 1.361 212 D CA -0.169 53.806 54.000 -0.041 0.000 0.995 212 D CB 2.102 42.865 40.800 -0.062 0.000 1.312 212 D HN 0.075 nan 8.370 nan 0.000 0.576 213 V N 4.170 124.124 119.914 0.065 0.000 2.383 213 V HA 0.179 4.299 4.120 0.000 0.000 0.275 213 V C 0.242 176.448 176.094 0.187 0.000 1.036 213 V CA -0.583 61.812 62.300 0.158 0.000 0.889 213 V CB 0.965 32.880 31.823 0.153 0.000 0.985 213 V HN 0.475 nan 8.190 nan 0.000 0.459 214 H N 2.782 121.953 119.070 0.169 0.000 3.362 214 H HA 0.130 4.686 4.556 0.000 0.000 0.248 214 H C 0.139 175.663 175.328 0.326 0.000 1.276 214 H CA 0.237 56.433 56.048 0.248 0.000 1.520 214 H CB -0.026 29.897 29.762 0.269 0.000 1.624 214 H HN 0.660 nan 8.280 nan 0.000 0.502 215 C N 4.358 123.862 119.300 0.340 0.000 2.255 215 C HA 0.120 4.580 4.460 0.000 0.000 0.326 215 C C -0.210 174.981 174.990 0.337 0.000 1.258 215 C CA -0.746 58.486 59.018 0.357 0.000 1.676 215 C CB -0.934 26.979 27.740 0.289 0.000 2.314 215 C HN 0.933 nan 8.230 nan 0.000 0.509 216 D N 3.327 123.966 120.400 0.398 0.000 2.689 216 D HA -0.194 4.446 4.640 0.000 0.000 0.237 216 D C 0.212 176.470 176.300 -0.070 0.000 1.148 216 D CA 0.993 55.126 54.000 0.222 0.000 0.656 216 D CB -0.679 40.298 40.800 0.295 0.000 1.050 216 D HN 0.864 nan 8.370 nan 0.000 0.426 217 E N 0.646 120.627 120.200 -0.366 0.000 1.892 217 E HA 0.394 4.744 4.350 0.000 0.000 0.271 217 E C -0.017 176.295 176.600 -0.481 0.000 1.146 217 E CA -0.086 56.084 56.400 -0.383 0.000 1.096 217 E CB 0.089 29.553 29.700 -0.393 0.000 1.155 217 E HN 0.468 nan 8.360 nan 0.000 0.458 218 I N 1.543 121.962 120.570 -0.252 0.000 2.746 218 I HA 0.057 4.227 4.170 0.000 0.000 0.290 218 I C -1.417 174.692 176.117 -0.012 0.000 1.600 218 I CA -0.718 60.516 61.300 -0.110 0.000 1.019 218 I CB 1.935 39.869 38.000 -0.109 0.000 1.426 218 I HN 0.050 nan 8.210 nan 0.000 0.460 219 D N 5.141 125.565 120.400 0.040 0.000 2.934 219 D HA 0.150 4.790 4.640 0.000 0.000 0.237 219 D C -0.853 175.481 176.300 0.057 0.000 1.158 219 D CA 0.482 54.519 54.000 0.062 0.000 0.971 219 D CB -0.063 40.800 40.800 0.104 0.000 1.123 219 D HN 0.317 nan 8.370 nan 0.000 0.467 220 D N 1.234 121.673 120.400 0.064 0.000 2.440 220 D HA -0.016 4.624 4.640 0.000 0.000 0.239 220 D C 1.333 177.707 176.300 0.123 0.000 1.084 220 D CA -0.514 53.528 54.000 0.069 0.000 0.843 220 D CB 1.186 42.027 40.800 0.069 0.000 1.097 220 D HN -0.026 nan 8.370 nan 0.000 0.531 221 E N 3.045 123.314 120.200 0.116 0.000 2.401 221 E HA -0.210 4.140 4.350 0.000 0.000 0.199 221 E C 0.353 176.993 176.600 0.067 0.000 1.023 221 E CA 1.032 57.541 56.400 0.182 0.000 0.859 221 E CB -0.001 29.769 29.700 0.116 0.000 0.780 221 E HN 0.653 nan 8.360 nan 0.000 0.523 222 Q N 0.378 120.180 119.800 0.003 0.000 2.319 222 Q HA 0.143 4.483 4.340 0.000 0.000 0.202 222 Q C 0.233 176.160 176.000 -0.121 0.000 0.896 222 Q CA -0.050 55.688 55.803 -0.109 0.000 0.942 222 Q CB 0.622 29.307 28.738 -0.088 0.000 1.083 222 Q HN -0.003 nan 8.270 nan 0.000 0.510 223 S N 1.023 116.734 115.700 0.019 0.000 2.411 223 S HA 0.237 4.707 4.470 0.000 0.000 0.304 223 S C 0.116 174.745 174.600 0.049 0.000 1.098 223 S CA -0.342 57.867 58.200 0.014 0.000 1.068 223 S CB 0.035 63.357 63.200 0.205 0.000 1.032 223 S HN 0.231 nan 8.310 nan 0.000 0.511 224 R N 3.653 123.998 120.500 -0.260 0.000 2.748 224 R HA 0.216 4.556 4.340 0.000 0.000 0.395 224 R C 0.054 176.304 176.300 -0.085 0.000 1.128 224 R CA -0.088 55.958 56.100 -0.090 0.000 1.042 224 R CB 0.054 30.192 30.300 -0.272 0.000 1.392 224 R HN 0.584 nan 8.270 nan 0.000 0.582 225 F N -0.523 119.561 119.950 0.223 0.000 2.365 225 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 225 F C 2.329 178.256 175.800 0.212 0.000 1.090 225 F CA 0.760 58.882 58.000 0.202 0.000 1.408 225 F CB 0.015 39.147 39.000 0.219 0.000 1.060 225 F HN 0.025 nan 8.300 nan 0.000 0.534 226 V N 1.442 121.589 119.914 0.389 0.000 2.469 226 V HA -0.297 3.823 4.120 0.000 0.000 0.251 226 V C 2.262 178.519 176.094 0.273 0.000 1.064 226 V CA 2.556 65.066 62.300 0.350 0.000 1.066 226 V CB -0.480 31.594 31.823 0.419 0.000 0.667 226 V HN 0.575 nan 8.190 nan 0.000 0.461 227 E N -1.257 119.088 120.200 0.242 0.000 2.150 227 E HA -0.191 4.159 4.350 0.000 0.000 0.193 227 E C 1.984 178.651 176.600 0.111 0.000 0.985 227 E CA 1.717 58.218 56.400 0.169 0.000 0.814 227 E CB -0.630 29.172 29.700 0.170 0.000 0.752 227 E HN 0.560 nan 8.360 nan 0.000 0.466 228 T N 0.874 115.503 114.554 0.126 0.000 2.812 228 T HA -0.051 4.299 4.350 0.000 0.000 0.264 228 T C 2.021 176.711 174.700 -0.016 0.000 1.042 228 T CA 1.085 63.214 62.100 0.047 0.000 1.140 228 T CB -0.090 68.841 68.868 0.105 0.000 0.870 228 T HN 0.035 nan 8.240 nan 0.000 0.445 229 V N 1.885 121.872 119.914 0.122 0.000 2.287 229 V HA -0.201 3.919 4.120 0.000 0.000 0.248 229 V C 2.883 179.044 176.094 0.112 0.000 1.053 229 V CA 1.899 64.312 62.300 0.190 0.000 1.027 229 V CB -1.162 30.812 31.823 0.251 0.000 0.646 229 V HN 0.525 nan 8.190 nan 0.000 0.447 230 A N -0.271 122.610 122.820 0.101 0.000 1.898 230 A HA -0.032 4.288 4.320 0.000 0.000 0.216 230 A C 2.406 180.019 177.584 0.048 0.000 1.181 230 A CA 1.915 54.005 52.037 0.089 0.000 0.620 230 A CB -0.730 18.337 19.000 0.112 0.000 0.819 230 A HN 0.563 nan 8.150 nan 0.000 0.442 231 A N -0.203 122.616 122.820 -0.003 0.000 1.902 231 A HA -0.018 4.302 4.320 0.000 0.000 0.217 231 A C 2.160 179.707 177.584 -0.062 0.000 1.181 231 A CA 1.440 53.468 52.037 -0.014 0.000 0.623 231 A CB -0.589 18.390 19.000 -0.035 0.000 0.818 231 A HN 0.459 nan 8.150 nan 0.000 0.443 232 L N -0.860 120.178 121.223 -0.309 0.000 2.093 232 L HA -0.184 4.156 4.340 0.000 0.000 0.208 232 L C 3.097 179.746 176.870 -0.369 0.000 1.085 232 L CA 0.984 55.469 54.840 -0.591 0.000 0.755 232 L CB -0.541 40.616 42.059 -1.503 0.000 0.904 232 L HN 0.457 nan 8.230 nan 0.000 0.435 233 A N -0.534 122.192 122.820 -0.156 0.000 1.902 233 A HA -0.297 4.023 4.320 0.000 0.000 0.217 233 A C 2.096 179.758 177.584 0.131 0.000 1.181 233 A CA 1.920 54.082 52.037 0.209 0.000 0.623 233 A CB -0.823 18.335 19.000 0.264 0.000 0.818 233 A HN 0.507 nan 8.150 nan 0.000 0.443 234 H N -1.574 117.516 119.070 0.033 0.000 2.353 234 H HA -0.204 4.352 4.556 0.000 0.000 0.300 234 H C 1.996 177.349 175.328 0.042 0.000 1.090 234 H CA 2.271 58.340 56.048 0.035 0.000 1.327 234 H CB -0.285 29.496 29.762 0.031 0.000 1.383 234 H HN 0.705 nan 8.280 nan 0.000 0.508 235 H N 0.198 119.293 119.070 0.042 0.000 2.353 235 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 235 H C 1.583 176.889 175.328 -0.037 0.000 1.090 235 H CA 1.902 57.949 56.048 -0.002 0.000 1.327 235 H CB 0.179 29.938 29.762 -0.005 0.000 1.383 235 H HN 0.393 nan 8.280 nan 0.000 0.508 236 E N -0.174 120.003 120.200 -0.038 0.000 2.489 236 E HA 0.083 4.433 4.350 0.000 0.000 0.193 236 E C 0.968 177.529 176.600 -0.066 0.000 1.057 236 E CA 0.627 56.998 56.400 -0.047 0.000 0.866 236 E CB 0.009 29.783 29.700 0.124 0.000 0.916 236 E HN 0.671 nan 8.360 nan 0.000 0.500 237 G N 2.929 111.666 108.800 -0.106 0.000 2.323 237 G HA2 -0.289 3.671 3.960 0.000 0.000 0.292 237 G HA3 -0.289 3.671 3.960 0.000 0.000 0.292 237 G C 0.580 175.457 174.900 -0.039 0.000 1.040 237 G CA 0.950 45.982 45.100 -0.113 0.000 0.942 237 G HN 0.401 nan 8.290 nan 0.000 0.506 238 M N -1.786 117.823 119.600 0.016 0.000 2.747 238 M HA 0.483 4.963 4.480 0.000 0.000 0.402 238 M C 1.561 177.886 176.300 0.043 0.000 1.238 238 M CA 0.333 55.654 55.300 0.035 0.000 0.877 238 M CB 0.397 33.039 32.600 0.070 0.000 1.424 238 M HN 0.226 nan 8.290 nan 0.000 0.511 239 G N 1.668 110.491 108.800 0.038 0.000 2.513 239 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 239 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 239 G C 1.446 176.341 174.900 -0.008 0.000 1.160 239 G CA 1.529 46.649 45.100 0.034 0.000 0.767 239 G HN 0.686 nan 8.290 nan 0.000 0.571 240 A N 0.383 123.191 122.820 -0.019 0.000 2.024 240 A HA -0.038 4.282 4.320 0.000 0.000 0.220 240 A C 2.373 179.924 177.584 -0.055 0.000 1.164 240 A CA 1.619 53.632 52.037 -0.040 0.000 0.643 240 A CB -0.279 18.700 19.000 -0.036 0.000 0.806 240 A HN 0.412 nan 8.150 nan 0.000 0.451 241 R N -1.215 119.256 120.500 -0.049 0.000 2.317 241 R HA 0.241 4.581 4.340 0.000 0.000 0.208 241 R C -0.714 175.527 176.300 -0.098 0.000 0.914 241 R CA -0.038 56.020 56.100 -0.070 0.000 1.060 241 R CB 0.380 30.644 30.300 -0.060 0.000 1.015 241 R HN 0.304 nan 8.270 nan 0.000 0.498 242 V N 0.341 120.202 119.914 -0.087 0.000 2.555 242 V HA 0.381 4.501 4.120 0.000 0.000 0.302 242 V C -0.104 175.903 176.094 -0.146 0.000 1.038 242 V CA -0.625 61.609 62.300 -0.110 0.000 0.887 242 V CB 2.153 33.965 31.823 -0.018 0.000 0.991 242 V HN -0.011 nan 8.190 nan 0.000 0.434 243 T N 3.121 117.578 114.554 -0.162 0.000 2.886 243 T HA 0.696 5.046 4.350 0.000 0.000 0.292 243 T C -0.430 174.154 174.700 -0.193 0.000 1.012 243 T CA -0.374 61.601 62.100 -0.208 0.000 0.982 243 T CB 1.764 70.545 68.868 -0.145 0.000 1.018 243 T HN 0.921 nan 8.240 nan 0.000 0.451 244 A N 2.456 125.082 122.820 -0.324 0.000 2.277 244 A HA 0.706 5.026 4.320 0.000 0.000 0.318 244 A C 0.238 177.780 177.584 -0.071 0.000 1.339 244 A CA -0.557 51.379 52.037 -0.168 0.000 0.875 244 A CB 0.440 19.305 19.000 -0.224 0.000 1.158 244 A HN 0.668 nan 8.150 nan 0.000 0.514 245 S N 1.891 117.570 115.700 -0.035 0.000 2.586 245 S HA 0.550 5.020 4.470 0.000 0.000 0.274 245 S C 0.778 175.351 174.600 -0.045 0.000 1.281 245 S CA -0.265 57.858 58.200 -0.128 0.000 1.035 245 S CB 0.295 63.342 63.200 -0.254 0.000 0.962 245 S HN 0.859 nan 8.310 nan 0.000 0.512 246 H N 0.686 119.709 119.070 -0.078 0.000 4.783 246 H HA -0.269 4.287 4.556 0.000 0.000 0.059 246 H C 1.175 176.525 175.328 0.036 0.000 0.608 246 H CA 2.302 58.314 56.048 -0.060 0.000 0.928 246 H CB -2.145 27.567 29.762 -0.084 0.000 0.441 246 H HN 1.060 nan 8.280 nan 0.000 0.808 247 T N -0.689 114.007 114.554 0.237 0.000 3.760 247 T HA -0.246 4.104 4.350 0.000 0.000 0.366 247 T C 1.118 175.866 174.700 0.079 0.000 0.761 247 T CA 2.680 64.893 62.100 0.188 0.000 1.887 247 T CB -2.579 66.451 68.868 0.268 0.000 1.811 247 T HN 0.976 nan 8.240 nan 0.000 0.749 248 T N -2.341 112.247 114.554 0.056 0.000 2.962 248 T HA 0.199 4.549 4.350 0.000 0.000 0.270 248 T C 2.275 176.955 174.700 -0.033 0.000 1.088 248 T CA 1.081 63.184 62.100 0.004 0.000 1.127 248 T CB -0.506 68.341 68.868 -0.034 0.000 0.883 248 T HN 1.071 nan 8.240 nan 0.000 0.493 249 A N 1.536 124.323 122.820 -0.056 0.000 2.024 249 A HA 0.083 4.403 4.320 0.000 0.000 0.220 249 A C 2.373 179.673 177.584 -0.472 0.000 1.164 249 A CA 1.540 53.520 52.037 -0.094 0.000 0.643 249 A CB -0.861 18.182 19.000 0.072 0.000 0.806 249 A HN 0.565 nan 8.150 nan 0.000 0.451 250 M N -1.259 117.950 119.600 -0.652 0.000 2.346 250 M HA -0.185 4.295 4.480 0.000 0.000 0.263 250 M C 2.028 178.062 176.300 -0.444 0.000 1.064 250 M CA 1.644 56.327 55.300 -1.029 0.000 1.083 250 M CB -0.373 31.985 32.600 -0.403 0.000 1.399 250 M HN 0.684 nan 8.290 nan 0.000 0.435 251 H N -0.902 118.013 119.070 -0.257 0.000 2.489 251 H HA -0.024 4.532 4.556 0.000 0.000 0.293 251 H C 1.041 176.327 175.328 -0.070 0.000 1.066 251 H CA 1.577 57.558 56.048 -0.112 0.000 1.305 251 H CB 0.427 30.151 29.762 -0.063 0.000 1.386 251 H HN 0.352 nan 8.280 nan 0.000 0.551 252 S N 0.340 116.026 115.700 -0.023 0.000 2.539 252 S HA 0.095 4.565 4.470 0.000 0.000 0.221 252 S C -0.382 174.317 174.600 0.165 0.000 0.987 252 S CA -0.515 57.722 58.200 0.062 0.000 0.929 252 S CB 0.083 63.349 63.200 0.111 0.000 0.832 252 S HN 0.190 nan 8.310 nan 0.000 0.492 253 Y N 3.995 124.324 120.300 0.048 0.000 2.379 253 Y HA 0.237 4.787 4.550 0.000 0.000 0.337 253 Y C 0.932 176.857 175.900 0.042 0.000 1.238 253 Y CA -2.053 56.091 58.100 0.073 0.000 1.405 253 Y CB -0.101 38.467 38.460 0.181 0.000 1.310 253 Y HN 0.287 nan 8.280 nan 0.000 0.569 254 N N -0.780 118.046 118.700 0.211 0.000 2.444 254 N HA 0.228 4.968 4.740 0.000 0.000 0.255 254 N C 1.113 176.693 175.510 0.116 0.000 1.255 254 N CA 0.130 53.247 53.050 0.111 0.000 0.933 254 N CB 0.518 39.044 38.487 0.064 0.000 1.143 254 N HN 0.680 nan 8.380 nan 0.000 0.453 255 G N -0.529 108.296 108.800 0.042 0.000 2.422 255 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 255 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 255 G C 1.331 176.223 174.900 -0.013 0.000 1.140 255 G CA 0.708 45.805 45.100 -0.006 0.000 0.775 255 G HN 0.773 nan 8.290 nan 0.000 0.545 256 A N 0.182 123.012 122.820 0.017 0.000 1.873 256 A HA -0.021 4.299 4.320 0.000 0.000 0.215 256 A C 2.203 179.801 177.584 0.024 0.000 1.186 256 A CA 1.673 53.717 52.037 0.011 0.000 0.616 256 A CB -0.704 18.311 19.000 0.023 0.000 0.823 256 A HN 0.458 nan 8.150 nan 0.000 0.442 257 Y N 1.415 121.691 120.300 -0.040 0.000 2.181 257 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 257 Y C 2.572 178.468 175.900 -0.006 0.000 1.146 257 Y CA 2.252 60.319 58.100 -0.056 0.000 1.164 257 Y CB -0.836 37.542 38.460 -0.136 0.000 0.982 257 Y HN 0.301 nan 8.280 nan 0.000 0.515 258 T N -0.848 113.668 114.554 -0.062 0.000 2.720 258 T HA -0.246 4.104 4.350 0.000 0.000 0.268 258 T C 2.162 176.762 174.700 -0.167 0.000 1.037 258 T CA 1.673 63.730 62.100 -0.071 0.000 1.144 258 T CB -0.672 68.208 68.868 0.019 0.000 0.864 258 T HN 0.418 nan 8.240 nan 0.000 0.444 259 S N 0.744 116.338 115.700 -0.177 0.000 2.368 259 S HA -0.131 4.339 4.470 0.000 0.000 0.225 259 S C 2.271 176.822 174.600 -0.082 0.000 1.030 259 S CA 0.878 58.986 58.200 -0.154 0.000 0.999 259 S CB -0.260 62.869 63.200 -0.119 0.000 0.844 259 S HN 0.240 nan 8.310 nan 0.000 0.459 260 R N 0.765 121.189 120.500 -0.128 0.000 2.073 260 R HA -0.053 4.287 4.340 0.000 0.000 0.234 260 R C 2.374 178.593 176.300 -0.135 0.000 1.134 260 R CA 1.677 57.706 56.100 -0.118 0.000 0.952 260 R CB -1.330 28.894 30.300 -0.126 0.000 0.850 260 R HN 0.517 nan 8.270 nan 0.000 0.433 261 L N 0.477 121.531 121.223 -0.281 0.000 2.042 261 L HA -0.123 4.217 4.340 0.000 0.000 0.210 261 L C 2.211 179.099 176.870 0.029 0.000 1.076 261 L CA 1.720 56.437 54.840 -0.204 0.000 0.749 261 L CB -0.726 41.114 42.059 -0.366 0.000 0.893 261 L HN 0.142 nan 8.230 nan 0.000 0.432 262 F N -0.231 119.631 119.950 -0.146 0.000 2.202 262 F HA -0.276 4.251 4.527 0.000 0.000 0.301 262 F C 2.749 178.510 175.800 -0.064 0.000 1.082 262 F CA 1.439 59.383 58.000 -0.094 0.000 1.313 262 F CB -0.179 38.765 39.000 -0.092 0.000 1.024 262 F HN 0.135 nan 8.300 nan 0.000 0.495 263 R N 0.533 121.084 120.500 0.084 0.000 2.073 263 R HA -0.217 4.123 4.340 0.000 0.000 0.234 263 R C 2.226 178.513 176.300 -0.022 0.000 1.134 263 R CA 1.742 57.855 56.100 0.021 0.000 0.952 263 R CB -0.571 29.729 30.300 -0.001 0.000 0.850 263 R HN 0.341 nan 8.270 nan 0.000 0.433 264 L N 1.104 122.304 121.223 -0.039 0.000 2.056 264 L HA -0.098 4.242 4.340 0.000 0.000 0.207 264 L C 1.980 178.834 176.870 -0.026 0.000 1.078 264 L CA 1.600 56.403 54.840 -0.062 0.000 0.749 264 L CB -0.392 41.635 42.059 -0.052 0.000 0.901 264 L HN 0.250 nan 8.230 nan 0.000 0.433 265 L N -0.469 120.736 121.223 -0.029 0.000 2.042 265 L HA -0.219 4.121 4.340 0.000 0.000 0.210 265 L C 2.643 179.510 176.870 -0.005 0.000 1.076 265 L CA 1.637 56.476 54.840 -0.001 0.000 0.749 265 L CB -0.790 41.157 42.059 -0.186 0.000 0.893 265 L HN 0.285 nan 8.230 nan 0.000 0.432 266 K N 0.711 121.076 120.400 -0.059 0.000 2.025 266 K HA -0.125 4.195 4.320 0.000 0.000 0.207 266 K C 2.073 178.683 176.600 0.017 0.000 1.049 266 K CA 1.660 57.931 56.287 -0.026 0.000 0.933 266 K CB -0.249 32.239 32.500 -0.021 0.000 0.714 266 K HN 0.110 nan 8.250 nan 0.000 0.438 267 M N 0.452 120.062 119.600 0.016 0.000 2.159 267 M HA -0.157 4.323 4.480 0.000 0.000 0.263 267 M C 2.123 178.523 176.300 0.168 0.000 1.063 267 M CA 1.980 57.315 55.300 0.058 0.000 1.110 267 M CB -0.403 32.175 32.600 -0.038 0.000 1.374 267 M HN 0.310 nan 8.290 nan 0.000 0.411 268 S N -0.397 115.384 115.700 0.135 0.000 2.428 268 S HA 0.032 4.502 4.470 0.000 0.000 0.230 268 S C 1.741 176.411 174.600 0.117 0.000 1.014 268 S CA 0.867 59.182 58.200 0.191 0.000 0.957 268 S CB -0.691 62.588 63.200 0.132 0.000 0.784 268 S HN 0.676 nan 8.310 nan 0.000 0.499 269 G N 1.781 110.627 108.800 0.076 0.000 2.155 269 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 269 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 269 G C 0.160 175.066 174.900 0.010 0.000 0.983 269 G CA 0.412 45.535 45.100 0.037 0.000 0.676 269 G HN 1.126 nan 8.290 nan 0.000 0.528 270 I N -2.295 118.277 120.570 0.002 0.000 2.945 270 I HA 0.513 4.683 4.170 0.000 0.000 0.292 270 I C 0.148 176.149 176.117 -0.193 0.000 1.093 270 I CA -0.975 60.260 61.300 -0.109 0.000 1.336 270 I CB 0.562 38.456 38.000 -0.177 0.000 1.435 270 I HN -0.009 nan 8.210 nan 0.000 0.593 271 N N 2.341 120.863 118.700 -0.296 0.000 2.466 271 N HA 0.507 5.247 4.740 0.000 0.000 0.294 271 N C -1.426 173.763 175.510 -0.535 0.000 1.129 271 N CA -0.208 52.694 53.050 -0.245 0.000 0.931 271 N CB 1.726 40.124 38.487 -0.147 0.000 1.193 271 N HN 0.455 nan 8.380 nan 0.000 0.500 272 F N -0.014 119.912 119.950 -0.041 0.000 2.540 272 F HA 0.413 4.940 4.527 0.000 0.000 0.317 272 F C -0.052 175.739 175.800 -0.014 0.000 1.104 272 F CA -0.878 57.108 58.000 -0.023 0.000 0.913 272 F CB 1.777 40.761 39.000 -0.026 0.000 1.170 272 F HN -0.038 nan 8.300 nan 0.000 0.450 273 V N 2.863 122.849 119.914 0.119 0.000 2.409 273 V HA 0.783 4.903 4.120 0.000 0.000 0.291 273 V C -0.290 175.820 176.094 0.027 0.000 1.020 273 V CA -0.785 61.549 62.300 0.058 0.000 0.848 273 V CB 1.440 33.248 31.823 -0.026 0.000 0.990 273 V HN 0.887 nan 8.190 nan 0.000 0.430 274 A N 4.228 127.127 122.820 0.131 0.000 2.312 274 A HA 0.767 5.087 4.320 0.000 0.000 0.328 274 A C -0.102 177.451 177.584 -0.051 0.000 1.158 274 A CA -0.652 51.437 52.037 0.086 0.000 0.821 274 A CB 0.651 19.811 19.000 0.267 0.000 1.170 274 A HN 0.743 nan 8.150 nan 0.000 0.490 275 N N 2.710 121.297 118.700 -0.189 0.000 2.841 275 N HA 0.240 4.980 4.740 0.000 0.000 0.257 275 N C -2.466 172.880 175.510 -0.274 0.000 1.396 275 N CA -1.202 51.690 53.050 -0.264 0.000 0.823 275 N CB 1.426 39.718 38.487 -0.325 0.000 1.162 275 N HN 0.252 nan 8.380 nan 0.000 0.503 276 P HA -0.193 nan 4.420 nan 0.000 0.216 276 P C 1.640 178.771 177.300 -0.282 0.000 1.167 276 P CA 1.173 64.031 63.100 -0.404 0.000 0.914 276 P CB 0.487 31.798 31.700 -0.648 0.000 0.793 277 L N -1.501 119.508 121.223 -0.357 0.000 2.042 277 L HA -0.161 4.179 4.340 0.000 0.000 0.210 277 L C 2.431 179.154 176.870 -0.246 0.000 1.076 277 L CA 1.459 56.097 54.840 -0.337 0.000 0.749 277 L CB -1.090 40.585 42.059 -0.640 0.000 0.893 277 L HN -0.107 nan 8.230 nan 0.000 0.432 278 V N -0.258 119.478 119.914 -0.296 0.000 2.488 278 V HA -0.183 3.937 4.120 0.000 0.000 0.246 278 V C 1.977 178.085 176.094 0.025 0.000 1.046 278 V CA 1.731 63.999 62.300 -0.052 0.000 1.053 278 V CB -0.691 31.105 31.823 -0.046 0.000 0.679 278 V HN 0.470 nan 8.190 nan 0.000 0.458 279 N N 0.154 118.827 118.700 -0.045 0.000 2.084 279 N HA -0.195 4.545 4.740 0.000 0.000 0.190 279 N C 1.800 177.279 175.510 -0.051 0.000 1.030 279 N CA 1.396 54.415 53.050 -0.051 0.000 0.849 279 N CB -0.194 38.253 38.487 -0.067 0.000 1.012 279 N HN 0.364 nan 8.380 nan 0.000 0.423 280 I N 0.705 121.251 120.570 -0.039 0.000 2.454 280 I HA -0.228 3.942 4.170 0.000 0.000 0.254 280 I C 2.095 178.247 176.117 0.057 0.000 1.156 280 I CA 1.424 62.712 61.300 -0.020 0.000 1.433 280 I CB -0.302 37.684 38.000 -0.022 0.000 1.082 280 I HN 0.199 nan 8.210 nan 0.000 0.432 281 H N 0.081 119.159 119.070 0.013 0.000 2.343 281 H HA 0.055 4.611 4.556 0.000 0.000 0.303 281 H C 1.823 177.169 175.328 0.030 0.000 1.068 281 H CA 1.968 58.049 56.048 0.054 0.000 1.359 281 H CB -0.283 29.584 29.762 0.175 0.000 1.402 281 H HN 0.324 nan 8.280 nan 0.000 0.515 282 L N 0.060 121.134 121.223 -0.249 0.000 2.375 282 L HA 0.084 4.424 4.340 0.000 0.000 0.215 282 L C 0.672 177.454 176.870 -0.146 0.000 1.108 282 L CA 0.017 54.679 54.840 -0.298 0.000 0.830 282 L CB -0.104 41.832 42.059 -0.205 0.000 0.959 282 L HN 0.258 nan 8.230 nan 0.000 0.457 283 Q N 0.046 119.784 119.800 -0.102 0.000 2.256 283 Q HA 0.298 4.638 4.340 0.000 0.000 0.232 283 Q C 1.047 177.001 176.000 -0.077 0.000 0.965 283 Q CA 0.577 56.336 55.803 -0.073 0.000 0.908 283 Q CB 0.867 29.547 28.738 -0.096 0.000 1.209 283 Q HN 0.292 nan 8.270 nan 0.000 0.489 284 G N 1.184 109.962 108.800 -0.036 0.000 2.168 284 G HA2 -0.308 3.652 3.960 0.000 0.000 0.263 284 G HA3 -0.308 3.652 3.960 0.000 0.000 0.263 284 G C 0.845 175.685 174.900 -0.100 0.000 0.977 284 G CA 0.404 45.477 45.100 -0.045 0.000 0.659 284 G HN 0.466 nan 8.290 nan 0.000 0.533 285 R N -0.794 119.604 120.500 -0.171 0.000 2.280 285 R HA 0.141 4.481 4.340 0.000 0.000 0.207 285 R C 1.537 177.508 176.300 -0.548 0.000 1.043 285 R CA 0.951 56.825 56.100 -0.378 0.000 1.006 285 R CB -0.325 29.676 30.300 -0.498 0.000 0.885 285 R HN 0.553 nan 8.270 nan 0.000 0.467 286 F N 0.206 120.133 119.950 -0.038 0.000 2.695 286 F HA 0.176 4.703 4.527 0.000 0.000 0.303 286 F C 0.416 176.194 175.800 -0.037 0.000 1.091 286 F CA -0.489 57.493 58.000 -0.028 0.000 1.300 286 F CB 0.295 39.291 39.000 -0.008 0.000 1.071 286 F HN -0.251 nan 8.300 nan 0.000 0.578 287 D N 0.041 120.463 120.400 0.037 0.000 2.283 287 D HA 0.168 4.808 4.640 0.000 0.000 0.248 287 D C 1.246 177.488 176.300 -0.096 0.000 1.072 287 D CA 0.280 54.275 54.000 -0.008 0.000 0.929 287 D CB 1.656 42.433 40.800 -0.038 0.000 1.182 287 D HN 0.083 nan 8.370 nan 0.000 0.433 288 T N -0.909 113.602 114.554 -0.072 0.000 3.356 288 T HA 0.111 4.461 4.350 0.000 0.000 0.220 288 T C -0.010 174.504 174.700 -0.311 0.000 0.963 288 T CA 0.436 62.462 62.100 -0.123 0.000 1.540 288 T CB -0.151 68.736 68.868 0.031 0.000 1.320 288 T HN 0.374 nan 8.240 nan 0.000 0.448 289 Y N 2.016 122.329 120.300 0.022 0.000 2.441 289 Y HA 0.572 5.122 4.550 0.000 0.000 0.334 289 Y C -2.236 173.679 175.900 0.024 0.000 1.061 289 Y CA -2.297 55.816 58.100 0.021 0.000 1.032 289 Y CB 1.166 39.635 38.460 0.015 0.000 1.266 289 Y HN 0.405 nan 8.280 nan 0.000 0.441 290 P HA 0.273 nan 4.420 nan 0.000 0.272 290 P C -1.330 176.007 177.300 0.062 0.000 1.240 290 P CA -0.581 62.627 63.100 0.180 0.000 0.791 290 P CB 1.380 33.155 31.700 0.125 0.000 0.978 291 K N 0.970 121.385 120.400 0.025 0.000 2.323 291 K HA 0.227 4.547 4.320 0.000 0.000 0.259 291 K C 0.512 177.117 176.600 0.007 0.000 0.947 291 K CA -0.812 55.442 56.287 -0.054 0.000 0.819 291 K CB 1.403 33.802 32.500 -0.169 0.000 1.109 291 K HN 0.481 nan 8.250 nan 0.000 0.429 292 R N 2.999 123.511 120.500 0.020 0.000 2.641 292 R HA 0.181 4.521 4.340 0.000 0.000 0.269 292 R C 0.300 176.559 176.300 -0.069 0.000 1.074 292 R CA -0.132 56.004 56.100 0.060 0.000 1.133 292 R CB 0.755 31.137 30.300 0.137 0.000 1.029 292 R HN 0.644 nan 8.270 nan 0.000 0.488 293 R N 0.732 121.139 120.500 -0.155 0.000 2.073 293 R HA 0.021 4.361 4.340 0.000 0.000 0.229 293 R C 1.037 177.060 176.300 -0.461 0.000 1.120 293 R CA 1.352 57.294 56.100 -0.264 0.000 0.967 293 R CB -0.259 29.943 30.300 -0.163 0.000 0.862 293 R HN 1.063 nan 8.270 nan 0.000 0.436 294 G N 0.234 108.409 108.800 -1.040 0.000 2.136 294 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 294 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 294 G C -0.146 174.537 174.900 -0.361 0.000 0.989 294 G CA -0.107 44.621 45.100 -0.620 0.000 0.682 294 G HN 0.093 nan 8.290 nan 0.000 0.522 295 I N 0.721 121.086 120.570 -0.341 0.000 2.488 295 I HA 0.569 4.739 4.170 0.000 0.000 0.299 295 I C 1.256 177.428 176.117 0.091 0.000 0.984 295 I CA -0.347 60.914 61.300 -0.065 0.000 1.250 295 I CB 1.461 39.437 38.000 -0.040 0.000 1.389 295 I HN 0.096 nan 8.210 nan 0.000 0.488 296 T N 3.688 118.295 114.554 0.088 0.000 2.680 296 T HA 0.102 4.452 4.350 0.000 0.000 0.314 296 T C 0.734 175.500 174.700 0.111 0.000 1.045 296 T CA -0.231 61.924 62.100 0.092 0.000 1.025 296 T CB 0.267 69.181 68.868 0.077 0.000 1.000 296 T HN 0.466 nan 8.240 nan 0.000 0.535 297 R N 2.405 122.950 120.500 0.076 0.000 4.576 297 R HA 0.133 4.473 4.340 0.000 0.000 0.185 297 R C 1.534 177.896 176.300 0.104 0.000 1.837 297 R CA -0.340 55.815 56.100 0.092 0.000 1.520 297 R CB -0.616 29.750 30.300 0.111 0.000 1.403 297 R HN 0.387 nan 8.270 nan 0.000 0.831 298 V N 1.167 121.147 119.914 0.110 0.000 2.287 298 V HA -0.350 3.770 4.120 0.000 0.000 0.248 298 V C 2.552 178.698 176.094 0.087 0.000 1.053 298 V CA 1.947 64.313 62.300 0.111 0.000 1.027 298 V CB -0.406 31.538 31.823 0.203 0.000 0.646 298 V HN 0.541 nan 8.190 nan 0.000 0.447 299 K N 0.022 120.473 120.400 0.086 0.000 2.032 299 K HA -0.261 4.059 4.320 0.000 0.000 0.209 299 K C 2.091 178.730 176.600 0.065 0.000 1.048 299 K CA 2.062 58.387 56.287 0.063 0.000 0.927 299 K CB -0.100 32.429 32.500 0.048 0.000 0.712 299 K HN 0.459 nan 8.250 nan 0.000 0.441 300 E N 0.424 120.670 120.200 0.077 0.000 2.106 300 E HA -0.122 4.228 4.350 0.000 0.000 0.192 300 E C 1.947 178.714 176.600 0.280 0.000 0.984 300 E CA 1.422 57.886 56.400 0.106 0.000 0.806 300 E CB -0.078 29.601 29.700 -0.035 0.000 0.750 300 E HN 0.351 nan 8.360 nan 0.000 0.458 301 M N -0.218 119.521 119.600 0.231 0.000 2.117 301 M HA -0.127 4.353 4.480 0.000 0.000 0.262 301 M C 2.016 178.337 176.300 0.034 0.000 1.065 301 M CA 1.263 56.597 55.300 0.056 0.000 1.114 301 M CB -0.251 32.272 32.600 -0.129 0.000 1.361 301 M HN 0.110 nan 8.290 nan 0.000 0.408 302 L N -0.254 120.998 121.223 0.048 0.000 2.046 302 L HA -0.207 4.133 4.340 0.000 0.000 0.208 302 L C 2.223 179.121 176.870 0.047 0.000 1.077 302 L CA 1.378 56.245 54.840 0.045 0.000 0.747 302 L CB -0.644 41.447 42.059 0.053 0.000 0.896 302 L HN 0.338 nan 8.230 nan 0.000 0.432 303 E N -0.549 119.687 120.200 0.060 0.000 2.204 303 E HA -0.138 4.212 4.350 0.000 0.000 0.194 303 E C 1.948 178.584 176.600 0.060 0.000 0.989 303 E CA 1.150 57.581 56.400 0.052 0.000 0.824 303 E CB 0.051 29.777 29.700 0.043 0.000 0.756 303 E HN 0.320 nan 8.360 nan 0.000 0.477 304 S N -0.836 114.919 115.700 0.091 0.000 2.575 304 S HA 0.156 4.626 4.470 0.000 0.000 0.215 304 S C 1.138 175.754 174.600 0.028 0.000 0.966 304 S CA 0.440 58.695 58.200 0.092 0.000 0.911 304 S CB 0.942 64.267 63.200 0.209 0.000 0.780 304 S HN 0.475 nan 8.310 nan 0.000 0.514 305 G N 1.828 110.631 108.800 0.006 0.000 2.160 305 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 305 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 305 G C -0.013 174.850 174.900 -0.061 0.000 1.008 305 G CA -0.116 44.968 45.100 -0.027 0.000 0.724 305 G HN 0.516 nan 8.290 nan 0.000 0.514 306 I N 0.876 121.398 120.570 -0.079 0.000 2.342 306 I HA 0.149 4.319 4.170 0.000 0.000 0.291 306 I C 0.876 176.941 176.117 -0.085 0.000 1.010 306 I CA -0.605 60.637 61.300 -0.096 0.000 1.308 306 I CB 1.103 38.962 38.000 -0.236 0.000 1.400 306 I HN 0.201 nan 8.210 nan 0.000 0.488 307 N N 6.356 125.018 118.700 -0.063 0.000 2.438 307 N HA 0.139 4.879 4.740 0.000 0.000 0.267 307 N C -1.239 174.286 175.510 0.024 0.000 1.222 307 N CA 0.080 53.045 53.050 -0.142 0.000 0.930 307 N CB 0.994 39.392 38.487 -0.149 0.000 1.083 307 N HN 0.350 nan 8.380 nan 0.000 0.476 308 V N 4.570 124.483 119.914 -0.001 0.000 2.876 308 V HA 0.680 4.800 4.120 0.000 0.000 0.312 308 V C -0.404 175.736 176.094 0.077 0.000 1.085 308 V CA -0.462 61.895 62.300 0.096 0.000 0.945 308 V CB 1.383 33.245 31.823 0.065 0.000 1.017 308 V HN 0.952 nan 8.190 nan 0.000 0.428 309 C N 3.553 122.878 119.300 0.042 0.000 3.323 309 C HA 0.824 5.284 4.460 0.000 0.000 0.324 309 C C -1.451 173.587 174.990 0.079 0.000 1.428 309 C CA -0.900 58.092 59.018 -0.044 0.000 1.368 309 C CB 1.445 29.207 27.740 0.036 0.000 1.731 309 C HN 0.685 nan 8.230 nan 0.000 0.455 310 F N 1.112 121.067 119.950 0.007 0.000 2.469 310 F HA 0.777 5.304 4.527 -0.000 0.000 0.332 310 F C 0.795 176.571 175.800 -0.041 0.000 1.103 310 F CA -0.332 57.647 58.000 -0.034 0.000 0.979 310 F CB 1.806 40.778 39.000 -0.047 0.000 1.137 310 F HN 1.149 nan 8.300 nan 0.000 0.463 311 G N 0.157 109.025 108.800 0.113 0.000 2.537 311 G HA2 0.311 4.271 3.960 0.000 0.000 0.308 311 G HA3 0.311 4.271 3.960 0.000 0.000 0.308 311 G C -0.175 174.723 174.900 -0.004 0.000 1.237 311 G CA -0.348 44.787 45.100 0.059 0.000 0.968 311 G HN 0.787 nan 8.290 nan 0.000 0.481 312 H N -0.993 118.055 119.070 -0.037 0.000 2.465 312 H HA 0.050 4.606 4.556 0.000 0.000 0.289 312 H C 1.695 176.960 175.328 -0.104 0.000 1.022 312 H CA 1.359 57.356 56.048 -0.084 0.000 1.340 312 H CB 0.459 30.210 29.762 -0.019 0.000 1.437 312 H HN 0.674 nan 8.280 nan 0.000 0.539 313 D N -0.661 119.844 120.400 0.175 0.000 4.173 313 D HA -0.229 4.411 4.640 0.000 0.000 0.206 313 D C -0.609 175.857 176.300 0.276 0.000 1.143 313 D CA 1.995 56.126 54.000 0.217 0.000 2.351 313 D CB -1.255 39.553 40.800 0.014 0.000 1.180 313 D HN 0.509 nan 8.370 nan 0.000 0.409 314 D N -0.346 120.188 120.400 0.222 0.000 2.619 314 D HA 0.537 5.177 4.640 0.000 0.000 0.241 314 D C -0.646 175.840 176.300 0.311 0.000 1.087 314 D CA -0.428 53.725 54.000 0.255 0.000 0.851 314 D CB 2.429 43.419 40.800 0.316 0.000 1.474 314 D HN 0.008 nan 8.370 nan 0.000 0.478 315 V N 3.088 123.151 119.914 0.248 0.000 2.482 315 V HA 0.245 4.365 4.120 0.000 0.000 0.295 315 V C 0.051 176.400 176.094 0.425 0.000 1.026 315 V CA -0.702 61.753 62.300 0.258 0.000 0.856 315 V CB 1.273 33.105 31.823 0.015 0.000 1.001 315 V HN 0.777 nan 8.190 nan 0.000 0.424 316 F N 3.906 124.036 119.950 0.299 0.000 2.969 316 F HA -0.247 4.280 4.527 0.000 0.000 0.273 316 F C 0.217 176.143 175.800 0.211 0.000 0.986 316 F CA 0.746 58.890 58.000 0.241 0.000 0.926 316 F CB -0.180 38.962 39.000 0.237 0.000 0.887 316 F HN 0.869 nan 8.300 nan 0.000 0.816 317 D N -0.246 120.423 120.400 0.448 0.000 2.732 317 D HA 0.447 5.087 4.640 0.000 0.000 0.292 317 D C -2.517 173.959 176.300 0.293 0.000 1.135 317 D CA -1.691 52.515 54.000 0.343 0.000 1.071 317 D CB 0.853 41.893 40.800 0.400 0.000 1.457 317 D HN -0.178 nan 8.370 nan 0.000 0.547 318 P HA -0.018 nan 4.420 nan 0.000 0.221 318 P C 0.666 177.863 177.300 -0.171 0.000 1.145 318 P CA 1.119 64.132 63.100 -0.145 0.000 0.795 318 P CB 0.080 31.467 31.700 -0.522 0.000 0.775 319 W N -3.042 118.350 121.300 0.153 0.000 2.863 319 W HA 0.197 4.857 4.660 0.000 0.000 0.258 319 W C 0.128 176.893 176.519 0.410 0.000 1.298 319 W CA 0.381 57.843 57.345 0.196 0.000 1.451 319 W CB 0.116 29.615 29.460 0.065 0.000 1.107 319 W HN -0.056 nan 8.180 nan 0.000 0.641 320 Y N 1.640 122.177 120.300 0.395 0.000 2.265 320 Y HA 0.205 4.755 4.550 0.000 0.000 0.325 320 Y C -2.080 173.976 175.900 0.259 0.000 1.190 320 Y CA -1.774 56.491 58.100 0.275 0.000 1.224 320 Y CB 1.060 39.698 38.460 0.296 0.000 1.200 320 Y HN -0.312 nan 8.280 nan 0.000 0.421 321 P HA -0.017 nan 4.420 nan 0.000 0.233 321 P C 0.038 177.306 177.300 -0.054 0.000 1.167 321 P CA 0.992 64.147 63.100 0.092 0.000 0.770 321 P CB 1.156 32.914 31.700 0.097 0.000 0.837 322 L N -1.178 119.740 121.223 -0.508 0.000 2.687 322 L HA 0.719 5.059 4.340 0.000 0.000 0.252 322 L C 0.739 177.691 176.870 0.137 0.000 1.115 322 L CA -0.185 54.459 54.840 -0.327 0.000 0.893 322 L CB -0.040 41.755 42.059 -0.440 0.000 1.670 322 L HN 0.026 nan 8.230 nan 0.000 0.531 323 G N -0.395 108.534 108.800 0.215 0.000 2.697 323 G HA2 -0.030 3.931 3.960 0.000 0.000 0.686 323 G HA3 -0.030 3.931 3.960 0.000 0.000 0.686 323 G C -0.191 174.830 174.900 0.202 0.000 1.179 323 G CA -0.229 45.112 45.100 0.402 0.000 0.765 323 G HN 0.845 nan 8.290 nan 0.000 0.649 324 T N -1.535 113.129 114.554 0.183 0.000 3.337 324 T HA 0.685 5.035 4.350 0.000 0.000 0.299 324 T C 1.278 176.106 174.700 0.213 0.000 0.998 324 T CA 1.433 63.545 62.100 0.019 0.000 0.948 324 T CB 0.473 69.197 68.868 -0.241 0.000 1.170 324 T HN 2.694 nan 8.240 nan 0.000 0.508 325 A N 0.856 123.793 122.820 0.195 0.000 2.791 325 A HA -0.204 4.116 4.320 0.000 0.000 0.292 325 A C 0.146 177.836 177.584 0.178 0.000 1.487 325 A CA 0.789 52.886 52.037 0.100 0.000 0.760 325 A CB -2.735 16.378 19.000 0.188 0.000 1.031 325 A HN 0.751 nan 8.150 nan 0.000 0.503 326 N N -0.295 118.525 118.700 0.200 0.000 2.457 326 N HA 0.611 5.351 4.740 0.000 0.000 0.250 326 N C 1.316 176.815 175.510 -0.018 0.000 0.982 326 N CA -0.714 52.369 53.050 0.054 0.000 0.941 326 N CB 0.292 38.779 38.487 -0.000 0.000 1.120 326 N HN 0.235 nan 8.380 nan 0.000 0.505 327 M N 2.540 122.038 119.600 -0.169 0.000 2.229 327 M HA -0.043 4.437 4.480 0.000 0.000 0.264 327 M C 1.401 177.523 176.300 -0.296 0.000 1.063 327 M CA 1.087 56.228 55.300 -0.265 0.000 1.114 327 M CB -0.824 31.504 32.600 -0.454 0.000 1.387 327 M HN 0.621 nan 8.290 nan 0.000 0.420 328 L N -0.431 120.576 121.223 -0.359 0.000 2.201 328 L HA -0.202 4.138 4.340 0.000 0.000 0.212 328 L C 2.630 179.449 176.870 -0.086 0.000 1.105 328 L CA 1.001 55.724 54.840 -0.194 0.000 0.775 328 L CB -0.460 41.519 42.059 -0.135 0.000 0.913 328 L HN 0.427 nan 8.230 nan 0.000 0.440 329 Q N -0.329 119.406 119.800 -0.108 0.000 2.083 329 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 329 Q C 2.257 178.201 176.000 -0.093 0.000 0.969 329 Q CA 1.230 56.970 55.803 -0.105 0.000 0.838 329 Q CB 0.212 28.884 28.738 -0.109 0.000 0.900 329 Q HN 0.317 nan 8.270 nan 0.000 0.436 330 V N 1.264 121.094 119.914 -0.140 0.000 2.295 330 V HA -0.270 3.850 4.120 0.000 0.000 0.246 330 V C 2.316 178.337 176.094 -0.122 0.000 1.049 330 V CA 1.612 63.788 62.300 -0.208 0.000 1.024 330 V CB -0.673 31.039 31.823 -0.185 0.000 0.648 330 V HN 0.427 nan 8.190 nan 0.000 0.447 331 L N -0.105 121.144 121.223 0.043 0.000 2.012 331 L HA -0.225 4.115 4.340 0.000 0.000 0.210 331 L C 2.537 179.505 176.870 0.164 0.000 1.073 331 L CA 2.349 57.321 54.840 0.220 0.000 0.748 331 L CB -1.132 41.025 42.059 0.163 0.000 0.891 331 L HN 0.513 nan 8.230 nan 0.000 0.431 332 H N -0.793 118.285 119.070 0.014 0.000 2.319 332 H HA -0.258 4.298 4.556 0.000 0.000 0.297 332 H C 2.119 177.500 175.328 0.089 0.000 1.097 332 H CA 2.578 58.660 56.048 0.056 0.000 1.285 332 H CB -0.042 29.707 29.762 -0.022 0.000 1.368 332 H HN 0.425 nan 8.280 nan 0.000 0.495 333 M N 0.680 120.338 119.600 0.097 0.000 2.086 333 M HA -0.031 4.449 4.480 0.000 0.000 0.261 333 M C 2.609 178.852 176.300 -0.095 0.000 1.067 333 M CA 1.991 57.272 55.300 -0.032 0.000 1.116 333 M CB -1.020 31.514 32.600 -0.110 0.000 1.348 333 M HN 0.284 nan 8.290 nan 0.000 0.407 334 G N 0.012 108.667 108.800 -0.242 0.000 2.418 334 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 334 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 334 G C 1.523 176.457 174.900 0.057 0.000 1.158 334 G CA 1.128 46.031 45.100 -0.329 0.000 0.771 334 G HN 0.511 nan 8.290 nan 0.000 0.545 335 L N -0.484 120.817 121.223 0.130 0.000 2.083 335 L HA -0.096 4.244 4.340 0.000 0.000 0.209 335 L C 2.716 179.563 176.870 -0.038 0.000 1.083 335 L CA 1.261 56.140 54.840 0.064 0.000 0.752 335 L CB -0.510 41.544 42.059 -0.009 0.000 0.899 335 L HN 0.215 nan 8.230 nan 0.000 0.433 336 H N -1.091 117.911 119.070 -0.114 0.000 2.299 336 H HA -0.115 4.441 4.556 0.000 0.000 0.302 336 H C 2.272 177.570 175.328 -0.050 0.000 1.078 336 H CA 1.603 57.587 56.048 -0.107 0.000 1.323 336 H CB -0.298 29.367 29.762 -0.162 0.000 1.381 336 H HN -0.030 nan 8.280 nan 0.000 0.498 337 V N -0.500 119.462 119.914 0.080 0.000 2.427 337 V HA -0.233 3.887 4.120 0.000 0.000 0.248 337 V C 2.032 178.156 176.094 0.050 0.000 1.051 337 V CA 1.541 63.864 62.300 0.038 0.000 1.048 337 V CB -0.384 31.428 31.823 -0.018 0.000 0.666 337 V HN 0.585 nan 8.190 nan 0.000 0.456 338 C N -0.573 118.763 119.300 0.060 0.000 2.626 338 C HA 0.168 4.628 4.460 0.000 0.000 0.266 338 C C 1.398 176.425 174.990 0.062 0.000 1.317 338 C CA -0.426 58.644 59.018 0.087 0.000 1.716 338 C CB -1.607 26.219 27.740 0.142 0.000 1.819 338 C HN 0.714 nan 8.230 nan 0.000 0.578 339 Q N -0.650 119.169 119.800 0.032 0.000 2.468 339 Q HA -0.210 4.130 4.340 0.000 0.000 0.289 339 Q C -0.359 175.642 176.000 0.002 0.000 1.299 339 Q CA 0.395 56.200 55.803 0.005 0.000 0.838 339 Q CB -1.494 27.254 28.738 0.018 0.000 1.195 339 Q HN 0.691 nan 8.270 nan 0.000 0.456 340 L N 0.539 121.764 121.223 0.003 0.000 2.536 340 L HA 0.184 4.524 4.340 0.000 0.000 0.242 340 L C 0.936 177.788 176.870 -0.030 0.000 1.280 340 L CA -0.231 54.612 54.840 0.005 0.000 1.221 340 L CB 0.113 42.194 42.059 0.035 0.000 1.449 340 L HN 0.299 nan 8.230 nan 0.000 0.405 341 M N -0.067 119.512 119.600 -0.036 0.000 2.346 341 M HA 0.245 4.725 4.480 0.000 0.000 0.280 341 M C 1.023 177.337 176.300 0.024 0.000 1.075 341 M CA -0.036 55.234 55.300 -0.049 0.000 0.989 341 M CB 0.398 32.938 32.600 -0.101 0.000 1.447 341 M HN 0.338 nan 8.290 nan 0.000 0.511 342 G N -0.783 108.039 108.800 0.036 0.000 2.569 342 G HA2 0.105 4.065 3.960 0.000 0.000 0.249 342 G HA3 0.105 4.065 3.960 0.000 0.000 0.249 342 G C 0.331 175.297 174.900 0.109 0.000 1.216 342 G CA -0.268 44.877 45.100 0.074 0.000 0.845 342 G HN 0.330 nan 8.290 nan 0.000 0.568 343 Y N 1.421 121.734 120.300 0.022 0.000 2.081 343 Y HA -0.190 4.360 4.550 0.000 0.000 0.280 343 Y C 2.623 178.548 175.900 0.043 0.000 1.163 343 Y CA 2.787 60.885 58.100 -0.003 0.000 1.135 343 Y CB -0.473 37.898 38.460 -0.149 0.000 0.970 343 Y HN 0.480 nan 8.280 nan 0.000 0.498 344 G N -0.747 108.055 108.800 0.004 0.000 2.422 344 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 344 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 344 G C 1.431 176.287 174.900 -0.073 0.000 1.146 344 G CA 0.900 45.964 45.100 -0.059 0.000 0.769 344 G HN 0.533 nan 8.290 nan 0.000 0.547 345 Q N -0.281 119.503 119.800 -0.027 0.000 2.084 345 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 345 Q C 2.562 178.542 176.000 -0.033 0.000 0.978 345 Q CA 0.997 56.789 55.803 -0.018 0.000 0.844 345 Q CB -0.167 28.573 28.738 0.003 0.000 0.898 345 Q HN 0.536 nan 8.270 nan 0.000 0.426 346 I N 0.609 121.161 120.570 -0.032 0.000 2.233 346 I HA -0.234 3.936 4.170 0.000 0.000 0.243 346 I C 2.139 178.234 176.117 -0.038 0.000 1.093 346 I CA 0.893 62.185 61.300 -0.014 0.000 1.380 346 I CB -0.249 37.797 38.000 0.076 0.000 1.067 346 I HN 0.216 nan 8.210 nan 0.000 0.413 347 N N 1.173 119.799 118.700 -0.123 0.000 2.104 347 N HA -0.215 4.525 4.740 0.000 0.000 0.190 347 N C 1.315 176.791 175.510 -0.057 0.000 1.024 347 N CA 1.587 54.564 53.050 -0.121 0.000 0.853 347 N CB -0.093 38.198 38.487 -0.327 0.000 1.008 347 N HN 0.174 nan 8.380 nan 0.000 0.424 348 D N -0.993 119.368 120.400 -0.065 0.000 2.363 348 D HA 0.055 4.695 4.640 0.000 0.000 0.220 348 D C 1.672 177.930 176.300 -0.069 0.000 0.994 348 D CA 0.503 54.473 54.000 -0.051 0.000 0.890 348 D CB -0.643 40.131 40.800 -0.043 0.000 0.906 348 D HN 0.429 nan 8.370 nan 0.000 0.530 349 G N 0.904 109.671 108.800 -0.054 0.000 2.475 349 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 349 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 349 G C 1.646 176.512 174.900 -0.058 0.000 1.125 349 G CA 0.236 45.300 45.100 -0.059 0.000 0.755 349 G HN 0.308 nan 8.290 nan 0.000 0.565 350 L N 0.139 121.362 121.223 0.000 0.000 2.189 350 L HA -0.156 4.184 4.340 0.000 0.000 0.214 350 L C 2.603 179.478 176.870 0.009 0.000 1.097 350 L CA 1.199 56.079 54.840 0.067 0.000 0.764 350 L CB -0.554 41.575 42.059 0.117 0.000 0.900 350 L HN 0.344 nan 8.230 nan 0.000 0.436 351 N N 0.045 118.679 118.700 -0.110 0.000 2.205 351 N HA -0.178 4.562 4.740 0.000 0.000 0.186 351 N C 1.785 177.025 175.510 -0.450 0.000 1.015 351 N CA 0.769 53.651 53.050 -0.280 0.000 0.862 351 N CB -0.107 38.059 38.487 -0.535 0.000 0.986 351 N HN 0.302 nan 8.380 nan 0.000 0.429 352 L N 0.803 121.784 121.223 -0.404 0.000 2.362 352 L HA -0.035 4.305 4.340 0.000 0.000 0.219 352 L C 1.553 178.315 176.870 -0.179 0.000 1.134 352 L CA 0.730 55.330 54.840 -0.400 0.000 0.807 352 L CB -0.255 41.384 42.059 -0.701 0.000 0.927 352 L HN 0.371 nan 8.230 nan 0.000 0.447 353 I N -5.167 115.379 120.570 -0.040 0.000 4.050 353 I HA 0.210 4.380 4.170 0.000 0.000 0.327 353 I C 1.059 177.296 176.117 0.199 0.000 1.473 353 I CA 0.114 61.463 61.300 0.082 0.000 1.124 353 I CB 0.018 38.049 38.000 0.052 0.000 1.129 353 I HN 0.042 nan 8.210 nan 0.000 0.428 354 T N -2.803 111.823 114.554 0.120 0.000 2.977 354 T HA 0.237 4.587 4.350 0.000 0.000 0.152 354 T C 1.414 176.090 174.700 -0.040 0.000 0.867 354 T CA 0.452 62.623 62.100 0.119 0.000 0.917 354 T CB -0.147 68.768 68.868 0.079 0.000 2.051 354 T HN 0.164 nan 8.240 nan 0.000 0.350 355 H N 0.748 119.898 119.070 0.133 0.000 2.353 355 H HA -0.008 4.548 4.556 0.000 0.000 0.298 355 H C 2.298 177.663 175.328 0.063 0.000 1.103 355 H CA 2.435 58.544 56.048 0.102 0.000 1.293 355 H CB -0.494 29.370 29.762 0.170 0.000 1.372 355 H HN 0.605 nan 8.280 nan 0.000 0.501 356 H N -0.910 118.182 119.070 0.037 0.000 2.389 356 H HA -0.059 4.497 4.556 0.000 0.000 0.299 356 H C 2.136 177.410 175.328 -0.090 0.000 1.081 356 H CA 0.768 56.797 56.048 -0.031 0.000 1.345 356 H CB 0.263 29.997 29.762 -0.047 0.000 1.393 356 H HN 0.261 nan 8.280 nan 0.000 0.520 357 S N 0.506 116.214 115.700 0.014 0.000 2.406 357 S HA -0.085 4.385 4.470 0.000 0.000 0.228 357 S C 2.433 176.913 174.600 -0.201 0.000 1.020 357 S CA 0.630 58.790 58.200 -0.067 0.000 0.965 357 S CB -0.062 63.117 63.200 -0.035 0.000 0.798 357 S HN 0.482 nan 8.310 nan 0.000 0.488 358 A N 2.012 124.592 122.820 -0.400 0.000 1.902 358 A HA -0.118 4.202 4.320 0.000 0.000 0.217 358 A C 2.063 179.447 177.584 -0.334 0.000 1.181 358 A CA 1.651 53.304 52.037 -0.640 0.000 0.623 358 A CB -0.530 17.637 19.000 -1.388 0.000 0.818 358 A HN 0.447 nan 8.150 nan 0.000 0.443 359 R N -0.796 119.585 120.500 -0.197 0.000 2.081 359 R HA -0.113 4.227 4.340 0.000 0.000 0.235 359 R C 2.067 178.297 176.300 -0.116 0.000 1.131 359 R CA 2.014 58.042 56.100 -0.119 0.000 0.960 359 R CB -0.649 29.607 30.300 -0.073 0.000 0.856 359 R HN 0.441 nan 8.270 nan 0.000 0.436 360 T N 0.932 115.420 114.554 -0.109 0.000 2.759 360 T HA -0.111 4.239 4.350 0.000 0.000 0.269 360 T C 1.213 175.843 174.700 -0.117 0.000 1.042 360 T CA 1.017 63.057 62.100 -0.101 0.000 1.140 360 T CB -0.035 68.790 68.868 -0.072 0.000 0.864 360 T HN 0.094 nan 8.240 nan 0.000 0.455 361 L N 1.399 122.537 121.223 -0.141 0.000 2.591 361 L HA 0.310 4.650 4.340 0.000 0.000 0.228 361 L C 1.055 177.846 176.870 -0.131 0.000 1.133 361 L CA 0.347 55.103 54.840 -0.139 0.000 0.880 361 L CB -0.956 41.012 42.059 -0.151 0.000 1.033 361 L HN 0.372 nan 8.230 nan 0.000 0.450 362 N N 0.429 119.053 118.700 -0.127 0.000 2.735 362 N HA -0.213 4.527 4.740 0.000 0.000 0.248 362 N C -0.286 175.165 175.510 -0.099 0.000 1.083 362 N CA -0.145 52.845 53.050 -0.100 0.000 0.703 362 N CB -0.683 37.755 38.487 -0.081 0.000 1.005 362 N HN 0.266 nan 8.380 nan 0.000 0.550 363 L N 0.950 122.086 121.223 -0.145 0.000 2.453 363 L HA 0.026 4.366 4.340 0.000 0.000 0.272 363 L C 1.602 178.437 176.870 -0.060 0.000 1.182 363 L CA 0.032 54.790 54.840 -0.137 0.000 0.858 363 L CB 0.852 42.740 42.059 -0.285 0.000 1.120 363 L HN 0.230 nan 8.230 nan 0.000 0.474 364 Q N 0.926 120.714 119.800 -0.020 0.000 2.352 364 Q HA 0.099 4.439 4.340 0.000 0.000 0.212 364 Q C -0.367 175.654 176.000 0.035 0.000 0.888 364 Q CA 0.365 56.172 55.803 0.007 0.000 0.934 364 Q CB 0.615 29.354 28.738 0.002 0.000 1.093 364 Q HN 0.536 nan 8.270 nan 0.000 0.523 365 D N 0.008 120.443 120.400 0.058 0.000 2.405 365 D HA 0.195 4.835 4.640 0.000 0.000 0.264 365 D C -1.780 174.600 176.300 0.134 0.000 1.240 365 D CA -0.542 53.505 54.000 0.077 0.000 0.893 365 D CB -0.086 40.755 40.800 0.068 0.000 1.198 365 D HN -0.081 nan 8.370 nan 0.000 0.514 366 Y N 1.511 121.794 120.300 -0.028 0.000 2.442 366 Y HA 0.548 5.098 4.550 0.000 0.000 0.330 366 Y C -0.266 175.632 175.900 -0.003 0.000 1.100 366 Y CA 0.249 58.323 58.100 -0.044 0.000 1.034 366 Y CB 1.724 40.103 38.460 -0.136 0.000 1.285 366 Y HN 0.466 nan 8.280 nan 0.000 0.440 367 G N 4.613 113.154 108.800 -0.433 0.000 2.465 367 G HA2 0.061 4.021 3.960 0.000 0.000 0.681 367 G HA3 0.061 4.021 3.960 0.000 0.000 0.681 367 G C -1.977 172.837 174.900 -0.144 0.000 1.340 367 G CA -0.893 44.097 45.100 -0.184 0.000 0.884 367 G HN 0.559 nan 8.290 nan 0.000 0.650 368 I N 1.662 122.172 120.570 -0.099 0.000 2.293 368 I HA 0.550 4.720 4.170 0.000 0.000 0.299 368 I C 0.882 176.961 176.117 -0.063 0.000 1.153 368 I CA 0.167 61.411 61.300 -0.094 0.000 1.302 368 I CB -0.435 37.502 38.000 -0.105 0.000 1.460 368 I HN 1.129 nan 8.210 nan 0.000 0.552 369 A N 4.792 127.586 122.820 -0.043 0.000 2.549 369 A HA 0.823 5.143 4.320 0.000 0.000 0.297 369 A C -0.184 177.395 177.584 -0.007 0.000 1.061 369 A CA -0.685 51.338 52.037 -0.023 0.000 0.690 369 A CB 1.328 20.321 19.000 -0.012 0.000 1.287 369 A HN 0.642 nan 8.150 nan 0.000 0.402 370 A N 0.235 123.059 122.820 0.005 0.000 2.546 370 A HA 0.497 4.817 4.320 0.000 0.000 0.243 370 A C 1.604 179.194 177.584 0.010 0.000 1.063 370 A CA 1.260 53.307 52.037 0.016 0.000 0.757 370 A CB -0.574 18.441 19.000 0.025 0.000 0.991 370 A HN 2.860 nan 8.150 nan 0.000 0.503 371 G N 2.216 111.022 108.800 0.011 0.000 2.258 371 G HA2 -0.243 3.717 3.960 0.000 0.000 0.233 371 G HA3 -0.243 3.717 3.960 0.000 0.000 0.233 371 G C 0.273 175.177 174.900 0.006 0.000 1.006 371 G CA 0.284 45.389 45.100 0.008 0.000 0.620 371 G HN 0.898 nan 8.290 nan 0.000 0.511 372 N N 0.865 119.566 118.700 0.002 0.000 2.467 372 N HA 0.472 5.212 4.740 0.000 0.000 0.262 372 N C 0.349 175.856 175.510 -0.004 0.000 1.234 372 N CA 0.040 53.090 53.050 -0.000 0.000 0.952 372 N CB 0.531 39.011 38.487 -0.012 0.000 1.158 372 N HN 0.247 nan 8.380 nan 0.000 0.463 373 S N 0.677 116.377 115.700 -0.000 0.000 2.573 373 S HA 0.076 4.546 4.470 0.000 0.000 0.277 373 S C 0.311 174.900 174.600 -0.019 0.000 1.346 373 S CA -0.691 57.506 58.200 -0.004 0.000 1.034 373 S CB 0.796 64.000 63.200 0.006 0.000 0.879 373 S HN 0.643 nan 8.310 nan 0.000 0.528 374 A N 3.495 126.303 122.820 -0.020 0.000 3.037 374 A HA 0.265 4.585 4.320 0.000 0.000 0.272 374 A C -0.179 177.384 177.584 -0.035 0.000 1.723 374 A CA -0.576 51.444 52.037 -0.029 0.000 1.413 374 A CB -0.765 18.222 19.000 -0.021 0.000 1.112 374 A HN 0.608 nan 8.150 nan 0.000 0.606 375 N N 1.585 120.256 118.700 -0.049 0.000 2.476 375 N HA 0.660 5.400 4.740 0.000 0.000 0.257 375 N C -0.869 174.583 175.510 -0.097 0.000 0.970 375 N CA -0.259 52.761 53.050 -0.049 0.000 0.938 375 N CB 1.614 40.090 38.487 -0.018 0.000 1.144 375 N HN 0.544 nan 8.380 nan 0.000 0.500 376 L N -0.671 120.503 121.223 -0.081 0.000 2.710 376 L HA 0.744 5.084 4.340 0.000 0.000 0.260 376 L C -0.925 175.897 176.870 -0.080 0.000 0.993 376 L CA -1.174 53.598 54.840 -0.113 0.000 0.877 376 L CB 1.310 43.307 42.059 -0.103 0.000 1.461 376 L HN 0.392 nan 8.230 nan 0.000 0.413 377 I N -1.161 119.339 120.570 -0.117 0.000 2.934 377 I HA 0.774 4.944 4.170 0.000 0.000 0.306 377 I C -1.238 174.841 176.117 -0.063 0.000 1.110 377 I CA -1.013 60.237 61.300 -0.083 0.000 1.019 377 I CB 2.443 40.346 38.000 -0.163 0.000 1.227 377 I HN 0.582 nan 8.210 nan 0.000 0.434 378 I N 4.691 125.271 120.570 0.016 0.000 2.389 378 I HA 0.420 4.590 4.170 0.000 0.000 0.288 378 I C -0.739 175.402 176.117 0.039 0.000 0.999 378 I CA -0.572 60.758 61.300 0.050 0.000 1.129 378 I CB 1.880 39.974 38.000 0.156 0.000 1.288 378 I HN 0.386 nan 8.210 nan 0.000 0.444 379 L N 7.901 129.140 121.223 0.028 0.000 2.307 379 L HA 0.465 4.805 4.340 0.000 0.000 0.284 379 L C -2.118 174.786 176.870 0.057 0.000 1.023 379 L CA -1.692 53.176 54.840 0.047 0.000 0.810 379 L CB 1.602 43.699 42.059 0.063 0.000 1.231 379 L HN 0.353 nan 8.230 nan 0.000 0.423 380 P HA 0.223 nan 4.420 nan 0.000 0.225 380 P C -0.811 176.528 177.300 0.065 0.000 1.813 380 P CA 0.149 63.281 63.100 0.053 0.000 1.013 380 P CB 0.435 32.155 31.700 0.033 0.000 1.961 381 A N 1.131 123.996 122.820 0.075 0.000 2.606 381 A HA 0.396 4.716 4.320 0.000 0.000 0.293 381 A C 0.841 178.484 177.584 0.098 0.000 1.082 381 A CA -0.546 51.545 52.037 0.089 0.000 0.685 381 A CB 1.019 20.073 19.000 0.092 0.000 1.284 381 A HN 0.095 nan 8.150 nan 0.000 0.408 382 E N 0.453 120.722 120.200 0.116 0.000 2.216 382 E HA -0.016 4.334 4.350 0.000 0.000 0.192 382 E C 0.412 177.089 176.600 0.130 0.000 0.988 382 E CA 1.208 57.681 56.400 0.121 0.000 0.834 382 E CB 0.006 29.785 29.700 0.132 0.000 0.772 382 E HN 0.733 nan 8.360 nan 0.000 0.479 383 N N -2.784 116.003 118.700 0.145 0.000 3.339 383 N HA 0.060 4.800 4.740 0.000 0.000 0.275 383 N C 0.752 176.344 175.510 0.136 0.000 1.514 383 N CA -0.338 52.795 53.050 0.139 0.000 0.879 383 N CB 0.606 39.193 38.487 0.166 0.000 1.557 383 N HN -0.081 nan 8.380 nan 0.000 0.524 384 G N 0.247 109.114 108.800 0.111 0.000 2.422 384 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 384 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 384 G C 0.948 175.901 174.900 0.088 0.000 1.146 384 G CA 0.791 45.946 45.100 0.092 0.000 0.769 384 G HN 0.493 nan 8.290 nan 0.000 0.547 385 F N 1.752 121.674 119.950 -0.046 0.000 2.069 385 F HA -0.102 4.425 4.527 0.000 0.000 0.298 385 F C 2.232 178.058 175.800 0.045 0.000 1.113 385 F CA 2.082 60.049 58.000 -0.055 0.000 1.214 385 F CB -0.244 38.674 39.000 -0.137 0.000 0.978 385 F HN 0.223 nan 8.300 nan 0.000 0.474 386 D N 0.175 120.726 120.400 0.251 0.000 2.117 386 D HA -0.180 4.460 4.640 0.000 0.000 0.197 386 D C 2.225 178.546 176.300 0.036 0.000 0.987 386 D CA 1.520 55.615 54.000 0.159 0.000 0.829 386 D CB -0.407 40.528 40.800 0.226 0.000 0.961 386 D HN 0.337 nan 8.370 nan 0.000 0.460 387 A N 0.609 123.463 122.820 0.057 0.000 1.902 387 A HA -0.107 4.213 4.320 0.000 0.000 0.217 387 A C 2.211 179.800 177.584 0.008 0.000 1.181 387 A CA 1.126 53.196 52.037 0.055 0.000 0.623 387 A CB -0.780 18.282 19.000 0.104 0.000 0.818 387 A HN 0.409 nan 8.150 nan 0.000 0.443 388 L N -0.250 120.952 121.223 -0.035 0.000 2.027 388 L HA -0.104 4.236 4.340 0.000 0.000 0.206 388 L C 2.463 179.279 176.870 -0.090 0.000 1.074 388 L CA 2.356 57.164 54.840 -0.053 0.000 0.745 388 L CB -0.976 41.037 42.059 -0.077 0.000 0.898 388 L HN 0.551 nan 8.230 nan 0.000 0.433 389 R N -0.046 120.313 120.500 -0.236 0.000 2.091 389 R HA -0.162 4.178 4.340 0.000 0.000 0.238 389 R C 2.095 178.338 176.300 -0.096 0.000 1.136 389 R CA 1.620 57.593 56.100 -0.212 0.000 0.959 389 R CB -0.075 30.006 30.300 -0.366 0.000 0.856 389 R HN 0.366 nan 8.270 nan 0.000 0.437 390 R N 0.176 120.633 120.500 -0.072 0.000 2.317 390 R HA 0.077 4.417 4.340 0.000 0.000 0.208 390 R C -0.100 176.147 176.300 -0.088 0.000 0.914 390 R CA -0.060 56.000 56.100 -0.067 0.000 1.060 390 R CB 0.454 30.752 30.300 -0.002 0.000 1.015 390 R HN 0.225 nan 8.270 nan 0.000 0.498 391 Q N 0.552 120.306 119.800 -0.076 0.000 2.439 391 Q HA -0.130 4.210 4.340 0.000 0.000 0.325 391 Q C -0.060 175.908 176.000 -0.053 0.000 1.372 391 Q CA 1.019 56.773 55.803 -0.082 0.000 0.909 391 Q CB -2.093 26.558 28.738 -0.146 0.000 1.167 391 Q HN 0.351 nan 8.270 nan 0.000 0.418 392 V N -1.038 118.871 119.914 -0.009 0.000 2.963 392 V HA 0.524 4.644 4.120 0.000 0.000 0.306 392 V C -1.022 175.090 176.094 0.030 0.000 1.077 392 V CA -1.025 61.282 62.300 0.013 0.000 1.124 392 V CB 0.508 32.356 31.823 0.042 0.000 0.987 392 V HN 0.185 nan 8.190 nan 0.000 0.487 393 P HA 0.357 nan 4.420 nan 0.000 0.282 393 P C -0.724 176.609 177.300 0.056 0.000 1.287 393 P CA -0.560 62.555 63.100 0.025 0.000 0.792 393 P CB 1.200 32.892 31.700 -0.013 0.000 1.163 394 V N 2.030 121.983 119.914 0.066 0.000 2.385 394 V HA 0.122 4.242 4.120 0.000 0.000 0.269 394 V C 2.041 178.120 176.094 -0.026 0.000 1.043 394 V CA -0.003 62.335 62.300 0.063 0.000 0.906 394 V CB 0.398 32.286 31.823 0.108 0.000 0.995 394 V HN 0.568 nan 8.190 nan 0.000 0.467 395 R N 4.669 125.130 120.500 -0.064 0.000 2.073 395 R HA -0.021 4.319 4.340 0.000 0.000 0.234 395 R C -0.314 175.697 176.300 -0.482 0.000 1.134 395 R CA 1.680 57.630 56.100 -0.249 0.000 0.952 395 R CB 0.016 30.209 30.300 -0.179 0.000 0.850 395 R HN 0.636 nan 8.270 nan 0.000 0.433 396 Y N -1.915 118.398 120.300 0.022 0.000 2.513 396 Y HA 0.381 4.931 4.550 0.000 0.000 0.340 396 Y C -0.874 175.034 175.900 0.013 0.000 1.055 396 Y CA -1.012 57.101 58.100 0.021 0.000 1.020 396 Y CB 2.327 40.795 38.460 0.014 0.000 1.301 396 Y HN -0.138 nan 8.280 nan 0.000 0.453 397 S N 2.303 118.124 115.700 0.201 0.000 2.552 397 S HA 0.756 5.226 4.470 0.000 0.000 0.314 397 S C -1.528 173.142 174.600 0.116 0.000 1.099 397 S CA -0.487 57.786 58.200 0.121 0.000 1.070 397 S CB 0.603 63.871 63.200 0.113 0.000 0.998 397 S HN 0.413 nan 8.310 nan 0.000 0.474 398 V N 5.988 125.940 119.914 0.063 0.000 2.459 398 V HA 0.644 4.764 4.120 0.000 0.000 0.295 398 V C 0.083 176.188 176.094 0.018 0.000 1.029 398 V CA -0.769 61.553 62.300 0.036 0.000 0.874 398 V CB 1.603 33.425 31.823 -0.001 0.000 0.985 398 V HN 0.857 nan 8.190 nan 0.000 0.438 399 R N 2.914 123.427 120.500 0.021 0.000 2.538 399 R HA 0.555 4.895 4.340 0.000 0.000 0.292 399 R C 0.673 176.961 176.300 -0.021 0.000 1.008 399 R CA 0.278 56.376 56.100 -0.003 0.000 0.896 399 R CB 1.613 31.914 30.300 0.002 0.000 1.187 399 R HN 1.047 nan 8.270 nan 0.000 0.440 400 G N 2.251 111.034 108.800 -0.028 0.000 2.225 400 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 400 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 400 G C 0.769 175.655 174.900 -0.022 0.000 1.024 400 G CA 0.589 45.671 45.100 -0.031 0.000 0.784 400 G HN 1.525 nan 8.290 nan 0.000 0.507 401 G N -1.783 107.006 108.800 -0.018 0.000 2.162 401 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 401 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 401 G C 0.214 175.105 174.900 -0.014 0.000 0.976 401 G CA 1.250 46.340 45.100 -0.017 0.000 0.655 401 G HN 1.070 nan 8.290 nan 0.000 0.533 402 K N -0.273 120.125 120.400 -0.003 0.000 2.318 402 K HA 0.610 4.930 4.320 0.000 0.000 0.249 402 K C 0.048 176.672 176.600 0.039 0.000 0.942 402 K CA -1.002 55.293 56.287 0.013 0.000 0.808 402 K CB 2.880 35.391 32.500 0.019 0.000 1.189 402 K HN -0.001 nan 8.250 nan 0.000 0.428 403 V N 4.639 124.583 119.914 0.049 0.000 2.479 403 V HA 0.033 4.153 4.120 0.000 0.000 0.281 403 V C 1.110 177.290 176.094 0.145 0.000 1.031 403 V CA 0.266 62.624 62.300 0.096 0.000 1.038 403 V CB 0.047 31.931 31.823 0.102 0.000 0.981 403 V HN 0.734 nan 8.190 nan 0.000 0.478 404 I N 2.175 122.851 120.570 0.176 0.000 4.139 404 I HA 0.758 4.928 4.170 0.000 0.000 0.335 404 I C 0.584 176.816 176.117 0.191 0.000 1.327 404 I CA 0.078 61.523 61.300 0.242 0.000 1.112 404 I CB 0.455 38.674 38.000 0.365 0.000 1.058 404 I HN 0.527 nan 8.210 nan 0.000 0.396 405 A N 0.980 123.899 122.820 0.164 0.000 2.594 405 A HA 0.766 5.086 4.320 0.000 0.000 0.296 405 A C -0.700 176.955 177.584 0.119 0.000 1.061 405 A CA 0.052 52.162 52.037 0.122 0.000 0.689 405 A CB 1.179 20.244 19.000 0.108 0.000 1.280 405 A HN 0.368 nan 8.150 nan 0.000 0.406 406 S N -0.058 115.674 115.700 0.052 0.000 2.537 406 S HA 0.840 5.310 4.470 0.000 0.000 0.270 406 S C -0.931 173.613 174.600 -0.094 0.000 1.142 406 S CA -0.485 57.678 58.200 -0.061 0.000 0.870 406 S CB 1.838 65.019 63.200 -0.032 0.000 1.112 406 S HN 1.098 nan 8.310 nan 0.000 0.466 407 T N 2.339 116.789 114.554 -0.172 0.000 2.847 407 T HA 0.394 4.744 4.350 0.000 0.000 0.291 407 T C -0.846 173.768 174.700 -0.143 0.000 0.998 407 T CA -0.419 61.611 62.100 -0.116 0.000 0.967 407 T CB 1.463 70.284 68.868 -0.078 0.000 0.954 407 T HN 0.729 nan 8.240 nan 0.000 0.441 408 Q N 4.158 123.901 119.800 -0.095 0.000 2.296 408 Q HA 0.249 4.589 4.340 0.000 0.000 0.263 408 Q C -2.185 173.785 176.000 -0.051 0.000 1.026 408 Q CA -1.479 54.281 55.803 -0.072 0.000 0.912 408 Q CB 0.387 29.101 28.738 -0.039 0.000 1.198 408 Q HN 0.305 nan 8.270 nan 0.000 0.407 409 P HA 0.009 nan 4.420 nan 0.000 0.268 409 P C -1.169 176.127 177.300 -0.008 0.000 1.208 409 P CA -0.077 63.010 63.100 -0.023 0.000 0.777 409 P CB 0.610 32.303 31.700 -0.010 0.000 0.875 410 A N 2.420 125.240 122.820 -0.000 0.000 2.425 410 A HA 0.156 4.476 4.320 0.000 0.000 0.242 410 A C -0.141 177.458 177.584 0.025 0.000 1.077 410 A CA 0.074 52.118 52.037 0.011 0.000 0.781 410 A CB -0.111 18.898 19.000 0.014 0.000 1.020 410 A HN 0.577 nan 8.150 nan 0.000 0.494 411 Q N 0.513 120.327 119.800 0.023 0.000 2.327 411 Q HA 0.425 4.765 4.340 0.000 0.000 0.270 411 Q C -1.175 174.836 176.000 0.018 0.000 1.022 411 Q CA -0.283 55.531 55.803 0.019 0.000 0.773 411 Q CB 2.083 30.828 28.738 0.012 0.000 1.251 411 Q HN 0.708 nan 8.270 nan 0.000 0.457 412 T N 1.883 116.443 114.554 0.009 0.000 2.797 412 T HA 0.555 4.905 4.350 0.000 0.000 0.279 412 T C -0.346 174.298 174.700 -0.094 0.000 0.991 412 T CA -0.389 61.704 62.100 -0.011 0.000 0.979 412 T CB 1.406 70.295 68.868 0.035 0.000 0.943 412 T HN 0.355 nan 8.240 nan 0.000 0.444 413 T N 2.350 116.820 114.554 -0.139 0.000 2.886 413 T HA 0.621 4.971 4.350 0.000 0.000 0.292 413 T C -0.264 174.172 174.700 -0.440 0.000 1.012 413 T CA -0.760 61.154 62.100 -0.311 0.000 0.982 413 T CB 1.442 70.074 68.868 -0.394 0.000 1.018 413 T HN 0.580 nan 8.240 nan 0.000 0.451 414 V N 0.670 120.308 119.914 -0.461 0.000 2.513 414 V HA 0.657 4.777 4.120 0.000 0.000 0.299 414 V C -1.484 174.299 176.094 -0.518 0.000 1.035 414 V CA -1.081 61.001 62.300 -0.365 0.000 0.889 414 V CB 0.957 32.676 31.823 -0.174 0.000 0.988 414 V HN 0.848 nan 8.190 nan 0.000 0.440 415 Y N 5.126 125.417 120.300 -0.014 0.000 2.700 415 Y HA 0.618 5.168 4.550 0.000 0.000 0.333 415 Y C 0.467 176.361 175.900 -0.010 0.000 1.036 415 Y CA -0.464 57.629 58.100 -0.011 0.000 1.287 415 Y CB 0.587 39.042 38.460 -0.008 0.000 1.132 415 Y HN 0.587 nan 8.280 nan 0.000 0.510 416 L N 0.414 121.667 121.223 0.049 0.000 2.718 416 L HA 0.278 4.618 4.340 0.000 0.000 0.166 416 L C 1.679 178.577 176.870 0.046 0.000 1.893 416 L CA -0.632 54.228 54.840 0.034 0.000 2.845 416 L CB 0.193 42.250 42.059 -0.004 0.000 2.993 416 L HN 0.368 nan 8.230 nan 0.000 0.684 417 E N -0.414 119.801 120.200 0.025 0.000 2.204 417 E HA -0.095 4.255 4.350 0.000 0.000 0.194 417 E C -0.064 176.556 176.600 0.033 0.000 0.989 417 E CA 0.765 57.180 56.400 0.026 0.000 0.824 417 E CB 0.207 29.915 29.700 0.014 0.000 0.756 417 E HN 0.314 nan 8.360 nan 0.000 0.477 418 Q N -0.388 119.429 119.800 0.028 0.000 2.456 418 Q HA 0.366 4.706 4.340 0.000 0.000 0.284 418 Q C -2.693 173.318 176.000 0.018 0.000 1.061 418 Q CA -2.200 53.622 55.803 0.032 0.000 0.799 418 Q CB 1.864 30.609 28.738 0.012 0.000 1.445 418 Q HN -0.110 nan 8.270 nan 0.000 0.411 419 P HA 0.144 nan 4.420 nan 0.000 0.271 419 P C -0.910 176.317 177.300 -0.121 0.000 1.216 419 P CA 0.134 63.189 63.100 -0.076 0.000 0.776 419 P CB 0.662 32.371 31.700 0.016 0.000 0.881 420 E N 1.759 121.837 120.200 -0.203 0.000 2.275 420 E HA 0.592 4.942 4.350 0.000 0.000 0.270 420 E C -1.291 175.199 176.600 -0.185 0.000 0.882 420 E CA -1.083 55.226 56.400 -0.152 0.000 0.758 420 E CB 1.331 30.957 29.700 -0.123 0.000 1.195 420 E HN 0.406 nan 8.360 nan 0.000 0.419 421 A N 5.083 127.820 122.820 -0.138 0.000 2.401 421 A HA 0.446 4.766 4.320 0.000 0.000 0.259 421 A C -0.422 177.067 177.584 -0.158 0.000 1.103 421 A CA -0.321 51.636 52.037 -0.134 0.000 0.789 421 A CB 0.307 19.256 19.000 -0.085 0.000 1.035 421 A HN 0.534 nan 8.150 nan 0.000 0.491 422 I N 3.014 123.462 120.570 -0.204 0.000 2.389 422 I HA 0.246 4.416 4.170 0.000 0.000 0.288 422 I C -0.314 175.604 176.117 -0.332 0.000 0.999 422 I CA -0.393 60.711 61.300 -0.327 0.000 1.129 422 I CB 1.653 39.363 38.000 -0.483 0.000 1.288 422 I HN 0.842 nan 8.210 nan 0.000 0.444 423 D N 4.667 124.917 120.400 -0.251 0.000 2.469 423 D HA 0.003 4.643 4.640 0.000 0.000 0.213 423 D C 0.266 176.624 176.300 0.097 0.000 1.135 423 D CA -0.361 53.612 54.000 -0.045 0.000 0.834 423 D CB -0.008 40.798 40.800 0.010 0.000 1.009 423 D HN 0.422 nan 8.370 nan 0.000 0.507 424 Y N -0.197 120.106 120.300 0.005 0.000 4.409 424 Y HA -0.289 4.261 4.550 0.000 0.000 0.228 424 Y C 0.090 176.008 175.900 0.032 0.000 1.108 424 Y CA 0.630 58.738 58.100 0.014 0.000 1.955 424 Y CB -2.265 36.200 38.460 0.009 0.000 1.615 424 Y HN 0.076 nan 8.280 nan 0.000 0.665 425 K N 1.219 121.684 120.400 0.108 0.000 2.118 425 K HA 0.618 4.938 4.320 0.000 0.000 0.254 425 K C 0.546 177.183 176.600 0.062 0.000 0.961 425 K CA -1.010 55.336 56.287 0.099 0.000 0.876 425 K CB 1.868 34.418 32.500 0.082 0.000 1.077 425 K HN 0.283 nan 8.250 nan 0.000 0.440 426 R N 0.000 120.542 120.500 0.070 0.000 2.786 426 R HA 0.000 4.340 4.340 0.000 0.000 0.208 426 R CA 0.000 56.127 56.100 0.046 0.000 0.921 426 R CB 0.000 30.333 30.300 0.055 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535