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 1ep3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTENNRLSVK LPGLDLKNPI IPASGCFGFG EEYAKYYDLN KLGSIMVKAT DATA SEQUENCE TLHPRFGNPT PRVAETASGM LNAIGLQNPG LEVIMTEKLP WLNENFPELP DATA SEQUENCE IIANVAGSEE ADYVAVCAKI GDAANVKAIE LNISCPNVKH GGQAFGTDPE DATA SEQUENCE VAAALVKACK AVSKVPLYVK LSPNVTDIVP IAKAVEAAGA DGLTMINTLM DATA SEQUENCE GVRFDLKTRQ PILANITGGL SGPAIKPVAL KLIHQVAQDV DIPIIGMGGV DATA SEQUENCE ANAQDVLEMY MAGASAVAVG TANFADPFVC PKIIDKLPEL MDQYRIESLE DATA SEQUENCE SLIQEVKEGK K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 T N -1.486 113.084 114.554 0.028 0.000 2.743 2 T HA 0.660 5.010 4.350 -0.000 0.000 0.293 2 T C -0.115 174.595 174.700 0.018 0.000 0.945 2 T CA -0.293 61.819 62.100 0.019 0.000 1.030 2 T CB 1.357 70.233 68.868 0.013 0.000 0.912 2 T HN 0.582 nan 8.240 nan 0.000 0.483 3 E N 2.520 122.729 120.200 0.016 0.000 2.312 3 E HA 0.470 4.820 4.350 -0.000 0.000 0.259 3 E C -0.030 176.574 176.600 0.007 0.000 1.122 3 E CA -0.890 55.518 56.400 0.014 0.000 0.922 3 E CB 0.576 30.285 29.700 0.016 0.000 1.109 3 E HN 0.641 nan 8.360 nan 0.000 0.442 4 N N 0.439 119.141 118.700 0.004 0.000 2.533 4 N HA 0.133 4.873 4.740 -0.000 0.000 0.289 4 N C -0.690 174.818 175.510 -0.004 0.000 1.103 4 N CA -0.193 52.855 53.050 -0.003 0.000 0.877 4 N CB 0.736 39.218 38.487 -0.008 0.000 1.419 4 N HN 0.526 nan 8.380 nan 0.000 0.517 5 N N 1.562 120.260 118.700 -0.004 0.000 2.205 5 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 5 N C 1.006 176.509 175.510 -0.011 0.000 1.015 5 N CA 0.886 53.934 53.050 -0.004 0.000 0.862 5 N CB 0.258 38.743 38.487 -0.003 0.000 0.986 5 N HN 0.417 nan 8.380 nan 0.000 0.429 6 R N 0.156 120.645 120.500 -0.018 0.000 2.152 6 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 6 R C 1.162 177.436 176.300 -0.043 0.000 1.117 6 R CA 0.731 56.813 56.100 -0.031 0.000 0.981 6 R CB -0.007 30.273 30.300 -0.033 0.000 0.870 6 R HN 0.149 nan 8.270 nan 0.000 0.451 7 L N 0.235 121.439 121.223 -0.032 0.000 2.416 7 L HA 0.062 4.402 4.340 -0.000 0.000 0.216 7 L C 0.788 177.651 176.870 -0.011 0.000 1.098 7 L CA 0.661 55.481 54.840 -0.033 0.000 0.840 7 L CB -0.064 41.981 42.059 -0.022 0.000 0.981 7 L HN 0.010 nan 8.230 nan 0.000 0.462 8 S N 0.450 116.149 115.700 -0.002 0.000 2.564 8 S HA 0.486 4.956 4.470 -0.000 0.000 0.278 8 S C -0.122 174.491 174.600 0.023 0.000 1.333 8 S CA -0.512 57.695 58.200 0.012 0.000 1.048 8 S CB 1.144 64.351 63.200 0.011 0.000 0.900 8 S HN 0.094 nan 8.310 nan 0.000 0.505 9 V N -0.348 119.589 119.914 0.037 0.000 2.841 9 V HA 0.696 4.816 4.120 -0.000 0.000 0.310 9 V C -0.732 175.390 176.094 0.048 0.000 1.090 9 V CA -1.089 61.244 62.300 0.055 0.000 0.930 9 V CB 1.641 33.522 31.823 0.096 0.000 1.014 9 V HN 1.057 nan 8.190 nan 0.000 0.425 10 K N 3.090 123.520 120.400 0.049 0.000 2.265 10 K HA 0.764 5.084 4.320 -0.000 0.000 0.267 10 K C -1.774 174.862 176.600 0.060 0.000 0.994 10 K CA -0.586 55.729 56.287 0.047 0.000 0.860 10 K CB 1.430 33.953 32.500 0.037 0.000 1.099 10 K HN 0.692 nan 8.250 nan 0.000 0.448 11 L N 5.025 126.293 121.223 0.075 0.000 2.309 11 L HA 0.531 4.871 4.340 -0.000 0.000 0.261 11 L C -2.392 174.559 176.870 0.135 0.000 1.021 11 L CA -2.403 52.506 54.840 0.116 0.000 0.823 11 L CB 1.579 43.734 42.059 0.160 0.000 1.366 11 L HN 0.602 nan 8.230 nan 0.000 0.423 12 P HA 0.147 nan 4.420 nan 0.000 0.260 12 P C 0.670 178.081 177.300 0.185 0.000 1.185 12 P CA 1.113 64.281 63.100 0.112 0.000 0.763 12 P CB 0.311 32.010 31.700 -0.003 0.000 0.776 13 G N 2.806 111.671 108.800 0.110 0.000 2.196 13 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.268 13 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.268 13 G C -0.083 174.866 174.900 0.081 0.000 0.975 13 G CA -0.098 45.061 45.100 0.098 0.000 0.648 13 G HN 0.495 nan 8.290 nan 0.000 0.538 14 L N 0.693 121.966 121.223 0.083 0.000 2.388 14 L HA 0.458 4.798 4.340 -0.000 0.000 0.267 14 L C -0.811 176.081 176.870 0.037 0.000 0.995 14 L CA -0.739 54.126 54.840 0.043 0.000 0.864 14 L CB 1.828 43.894 42.059 0.012 0.000 1.216 14 L HN 0.093 nan 8.230 nan 0.000 0.430 15 D N 4.242 124.659 120.400 0.029 0.000 2.499 15 D HA 0.366 5.006 4.640 -0.000 0.000 0.225 15 D C -0.504 175.808 176.300 0.020 0.000 1.124 15 D CA -0.193 53.824 54.000 0.027 0.000 0.938 15 D CB 0.534 41.350 40.800 0.026 0.000 1.014 15 D HN 0.278 nan 8.370 nan 0.000 0.517 16 L N 3.871 125.105 121.223 0.018 0.000 2.305 16 L HA 0.282 4.622 4.340 -0.000 0.000 0.281 16 L C 1.910 178.789 176.870 0.015 0.000 1.085 16 L CA -0.564 54.282 54.840 0.011 0.000 0.813 16 L CB 1.245 43.306 42.059 0.003 0.000 1.157 16 L HN 0.386 nan 8.230 nan 0.000 0.436 17 K N 1.761 122.169 120.400 0.014 0.000 2.211 17 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 17 K C 0.097 176.703 176.600 0.010 0.000 1.050 17 K CA 0.925 57.220 56.287 0.015 0.000 0.945 17 K CB -0.112 32.400 32.500 0.020 0.000 0.732 17 K HN 0.801 nan 8.250 nan 0.000 0.451 18 N N -1.482 117.222 118.700 0.008 0.000 2.823 18 N HA 0.173 4.913 4.740 -0.000 0.000 0.251 18 N C -2.790 172.727 175.510 0.012 0.000 1.392 18 N CA -1.700 51.355 53.050 0.007 0.000 0.864 18 N CB 1.638 40.124 38.487 -0.002 0.000 1.481 18 N HN -0.308 nan 8.380 nan 0.000 0.508 19 P HA 0.120 nan 4.420 nan 0.000 0.241 19 P C -0.242 177.056 177.300 -0.003 0.000 1.191 19 P CA 0.433 63.564 63.100 0.053 0.000 0.771 19 P CB 0.240 32.050 31.700 0.183 0.000 0.929 20 I N 1.877 122.431 120.570 -0.027 0.000 2.452 20 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 20 I C 0.864 176.904 176.117 -0.128 0.000 1.079 20 I CA -0.510 60.745 61.300 -0.075 0.000 1.387 20 I CB -0.360 37.594 38.000 -0.077 0.000 1.404 20 I HN -0.083 nan 8.210 nan 0.000 0.522 21 I N 8.163 128.631 120.570 -0.170 0.000 2.478 21 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 21 I C -2.517 173.413 176.117 -0.312 0.000 1.042 21 I CA -1.925 59.236 61.300 -0.231 0.000 1.067 21 I CB 2.389 40.273 38.000 -0.193 0.000 1.233 21 I HN 0.233 nan 8.210 nan 0.000 0.431 22 P HA 0.088 nan 4.420 nan 0.000 0.268 22 P C -0.392 176.696 177.300 -0.353 0.000 1.204 22 P CA -0.041 62.712 63.100 -0.578 0.000 0.768 22 P CB 0.725 31.643 31.700 -1.303 0.000 0.842 23 A N 3.174 125.839 122.820 -0.259 0.000 2.351 23 A HA 0.288 4.608 4.320 -0.000 0.000 0.257 23 A C 0.684 178.192 177.584 -0.127 0.000 1.087 23 A CA -0.049 51.882 52.037 -0.176 0.000 0.798 23 A CB -0.150 18.757 19.000 -0.155 0.000 1.033 23 A HN 0.472 nan 8.150 nan 0.000 0.488 24 S N 0.448 116.085 115.700 -0.105 0.000 2.552 24 S HA 0.388 4.858 4.470 -0.000 0.000 0.289 24 S C 1.512 176.083 174.600 -0.048 0.000 1.304 24 S CA 1.211 59.359 58.200 -0.087 0.000 1.063 24 S CB -0.219 62.934 63.200 -0.078 0.000 0.848 24 S HN 2.443 nan 8.310 nan 0.000 0.499 25 G N 2.866 111.639 108.800 -0.044 0.000 2.199 25 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 25 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 25 G C 0.705 175.683 174.900 0.130 0.000 0.982 25 G CA 0.306 45.414 45.100 0.015 0.000 0.632 25 G HN 0.874 nan 8.290 nan 0.000 0.529 26 C N -0.942 118.435 119.300 0.129 0.000 3.183 26 C HA 0.643 5.103 4.460 -0.000 0.000 0.285 26 C C 1.091 176.282 174.990 0.336 0.000 1.313 26 C CA 0.368 59.530 59.018 0.241 0.000 1.711 26 C CB -0.804 26.849 27.740 -0.145 0.000 2.135 26 C HN 0.431 nan 8.230 nan 0.000 0.651 27 F N 0.662 120.622 119.950 0.016 0.000 2.899 27 F HA 0.429 4.956 4.527 -0.000 0.000 0.337 27 F C 1.561 177.382 175.800 0.035 0.000 1.129 27 F CA 0.580 58.597 58.000 0.027 0.000 1.128 27 F CB -0.044 38.880 39.000 -0.126 0.000 1.154 27 F HN 0.300 nan 8.300 nan 0.000 0.531 28 G N 1.475 110.305 108.800 0.050 0.000 2.651 28 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.315 28 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.315 28 G C 0.426 175.162 174.900 -0.275 0.000 1.258 28 G CA 0.808 45.853 45.100 -0.091 0.000 1.002 28 G HN 0.203 nan 8.290 nan 0.000 0.551 29 F N 2.574 122.531 119.950 0.011 0.000 2.735 29 F HA 0.488 5.015 4.527 -0.000 0.000 0.304 29 F C 1.832 177.676 175.800 0.074 0.000 1.119 29 F CA 0.962 58.992 58.000 0.050 0.000 1.280 29 F CB 0.863 39.866 39.000 0.006 0.000 0.994 29 F HN 1.495 nan 8.300 nan 0.000 0.520 30 G N -0.017 108.852 108.800 0.115 0.000 2.205 30 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 30 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 30 G C 1.261 176.111 174.900 -0.084 0.000 0.980 30 G CA 0.564 45.695 45.100 0.052 0.000 0.632 30 G HN 0.415 nan 8.290 nan 0.000 0.533 31 E N 0.259 120.289 120.200 -0.283 0.000 2.150 31 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 31 E C 2.151 178.572 176.600 -0.298 0.000 0.985 31 E CA 1.421 57.485 56.400 -0.561 0.000 0.814 31 E CB -0.055 29.177 29.700 -0.778 0.000 0.752 31 E HN 0.655 nan 8.360 nan 0.000 0.466 32 E N -0.016 120.011 120.200 -0.289 0.000 2.042 32 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 32 E C 1.524 177.941 176.600 -0.304 0.000 0.974 32 E CA 0.811 57.029 56.400 -0.304 0.000 0.806 32 E CB -0.326 29.127 29.700 -0.411 0.000 0.769 32 E HN 0.306 nan 8.360 nan 0.000 0.451 33 Y N 0.561 120.612 120.300 -0.416 0.000 2.497 33 Y HA -0.001 4.549 4.550 -0.000 0.000 0.292 33 Y C 2.069 177.771 175.900 -0.332 0.000 1.137 33 Y CA 0.583 58.395 58.100 -0.479 0.000 1.285 33 Y CB -0.184 37.617 38.460 -1.099 0.000 0.991 33 Y HN 0.059 nan 8.280 nan 0.000 0.556 34 A N 0.258 123.030 122.820 -0.080 0.000 2.121 34 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 34 A C 2.054 179.708 177.584 0.116 0.000 1.154 34 A CA 1.229 53.303 52.037 0.062 0.000 0.679 34 A CB -0.365 18.865 19.000 0.383 0.000 0.795 34 A HN 0.411 nan 8.150 nan 0.000 0.458 35 K N -1.677 118.773 120.400 0.083 0.000 2.288 35 K HA -0.058 4.262 4.320 -0.000 0.000 0.201 35 K C 1.364 177.937 176.600 -0.045 0.000 1.048 35 K CA 1.226 57.520 56.287 0.012 0.000 0.956 35 K CB -0.195 32.251 32.500 -0.091 0.000 0.746 35 K HN 0.626 nan 8.250 nan 0.000 0.461 36 Y N -0.564 119.741 120.300 0.009 0.000 2.347 36 Y HA -0.032 4.518 4.550 -0.000 0.000 0.294 36 Y C 0.677 176.852 175.900 0.458 0.000 1.117 36 Y CA 0.201 58.408 58.100 0.177 0.000 1.184 36 Y CB 0.204 38.635 38.460 -0.048 0.000 1.047 36 Y HN 0.043 nan 8.280 nan 0.000 0.546 37 Y N -3.672 116.871 120.300 0.404 0.000 2.689 37 Y HA 0.422 4.972 4.550 -0.000 0.000 0.333 37 Y C -1.532 174.539 175.900 0.284 0.000 1.208 37 Y CA -2.603 55.707 58.100 0.350 0.000 1.055 37 Y CB 0.472 39.174 38.460 0.403 0.000 1.304 37 Y HN -0.233 nan 8.280 nan 0.000 0.455 38 D N 1.520 122.207 120.400 0.478 0.000 2.342 38 D HA 0.100 4.740 4.640 -0.000 0.000 0.260 38 D C 0.612 177.128 176.300 0.359 0.000 1.278 38 D CA 0.046 54.279 54.000 0.388 0.000 0.910 38 D CB 0.960 41.957 40.800 0.327 0.000 1.079 38 D HN 0.637 nan 8.370 nan 0.000 0.496 39 L N 4.063 125.332 121.223 0.076 0.000 2.263 39 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 39 L C 1.871 178.729 176.870 -0.020 0.000 1.111 39 L CA 1.099 55.833 54.840 -0.176 0.000 0.773 39 L CB -0.832 40.650 42.059 -0.961 0.000 0.906 39 L HN 0.546 nan 8.230 nan 0.000 0.439 40 N N -0.314 118.483 118.700 0.163 0.000 2.453 40 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 40 N C 1.638 177.229 175.510 0.136 0.000 1.041 40 N CA 0.649 53.811 53.050 0.187 0.000 0.900 40 N CB -0.010 38.626 38.487 0.249 0.000 0.961 40 N HN 0.461 nan 8.380 nan 0.000 0.443 41 K N 0.427 120.927 120.400 0.168 0.000 2.209 41 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 41 K C 0.707 177.350 176.600 0.072 0.000 1.048 41 K CA 0.437 56.797 56.287 0.123 0.000 0.940 41 K CB 0.054 32.639 32.500 0.143 0.000 0.729 41 K HN 0.145 nan 8.250 nan 0.000 0.451 42 L N -0.318 120.952 121.223 0.080 0.000 2.464 42 L HA 0.044 4.384 4.340 -0.000 0.000 0.264 42 L C 1.780 178.641 176.870 -0.014 0.000 1.199 42 L CA -0.247 54.597 54.840 0.007 0.000 0.818 42 L CB 0.595 42.633 42.059 -0.034 0.000 1.102 42 L HN 0.155 nan 8.230 nan 0.000 0.473 43 G N -0.247 108.527 108.800 -0.044 0.000 2.430 43 G HA2 0.055 4.015 3.960 -0.000 0.000 0.216 43 G HA3 0.055 4.015 3.960 -0.000 0.000 0.216 43 G C 0.557 175.430 174.900 -0.046 0.000 1.146 43 G CA 0.842 45.921 45.100 -0.034 0.000 0.793 43 G HN 0.570 nan 8.290 nan 0.000 0.537 44 S N -1.986 113.665 115.700 -0.083 0.000 2.660 44 S HA 0.563 5.033 4.470 -0.000 0.000 0.264 44 S C -2.250 172.263 174.600 -0.145 0.000 1.131 44 S CA -0.738 57.408 58.200 -0.089 0.000 0.846 44 S CB 0.383 63.526 63.200 -0.094 0.000 1.151 44 S HN 0.150 nan 8.310 nan 0.000 0.486 45 I N 1.555 122.049 120.570 -0.127 0.000 2.644 45 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 45 I C -1.069 174.972 176.117 -0.127 0.000 1.180 45 I CA -0.451 60.748 61.300 -0.167 0.000 1.040 45 I CB 2.133 40.082 38.000 -0.085 0.000 1.255 45 I HN 0.574 nan 8.210 nan 0.000 0.422 46 M N 6.606 126.110 119.600 -0.161 0.000 2.080 46 M HA 0.301 4.781 4.480 -0.000 0.000 0.350 46 M C -0.094 176.125 176.300 -0.135 0.000 1.143 46 M CA -0.763 54.457 55.300 -0.134 0.000 1.064 46 M CB 0.980 33.494 32.600 -0.145 0.000 1.429 46 M HN 0.403 nan 8.290 nan 0.000 0.418 47 V N 1.125 120.951 119.914 -0.146 0.000 3.185 47 V HA 0.336 4.456 4.120 -0.000 0.000 0.305 47 V C 0.316 176.180 176.094 -0.384 0.000 1.090 47 V CA -1.020 61.080 62.300 -0.332 0.000 1.107 47 V CB 0.297 31.857 31.823 -0.437 0.000 1.061 47 V HN 0.887 nan 8.190 nan 0.000 0.480 48 K N 2.478 122.527 120.400 -0.585 0.000 2.397 48 K HA 0.440 4.760 4.320 -0.000 0.000 0.265 48 K C 0.292 176.769 176.600 -0.205 0.000 0.982 48 K CA 0.198 56.283 56.287 -0.336 0.000 0.931 48 K CB 0.097 32.415 32.500 -0.303 0.000 0.943 48 K HN 1.262 nan 8.250 nan 0.000 0.501 49 A N 2.230 125.002 122.820 -0.079 0.000 2.540 49 A HA 0.120 4.440 4.320 -0.000 0.000 0.239 49 A C -0.255 177.350 177.584 0.035 0.000 1.061 49 A CA 0.075 52.099 52.037 -0.021 0.000 0.758 49 A CB -0.134 18.856 19.000 -0.017 0.000 0.991 49 A HN 0.704 nan 8.150 nan 0.000 0.502 50 T N 1.995 116.576 114.554 0.045 0.000 2.823 50 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 50 T C 0.271 174.956 174.700 -0.024 0.000 0.998 50 T CA 0.104 62.245 62.100 0.068 0.000 0.994 50 T CB 1.290 70.216 68.868 0.096 0.000 0.960 50 T HN 0.958 nan 8.240 nan 0.000 0.448 51 T N 0.784 115.320 114.554 -0.031 0.000 2.924 51 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 51 T C 1.333 175.976 174.700 -0.096 0.000 1.045 51 T CA -1.007 61.041 62.100 -0.085 0.000 1.015 51 T CB 1.180 70.015 68.868 -0.055 0.000 1.103 51 T HN 0.364 nan 8.240 nan 0.000 0.496 52 L N 0.293 121.420 121.223 -0.159 0.000 1.978 52 L HA -0.083 4.257 4.340 -0.000 0.000 0.218 52 L C 0.881 177.531 176.870 -0.367 0.000 1.075 52 L CA 1.731 56.398 54.840 -0.288 0.000 0.767 52 L CB -0.321 41.504 42.059 -0.391 0.000 0.890 52 L HN 0.712 nan 8.230 nan 0.000 0.434 53 H N -1.171 117.896 119.070 -0.005 0.000 2.544 53 H HA 0.329 4.885 4.556 -0.000 0.000 0.342 53 H C -2.114 173.221 175.328 0.011 0.000 1.185 53 H CA -2.441 53.611 56.048 0.005 0.000 1.264 53 H CB 0.623 30.391 29.762 0.011 0.000 1.607 53 H HN 0.006 nan 8.280 nan 0.000 0.550 54 P HA 0.121 nan 4.420 nan 0.000 0.268 54 P C -0.294 177.070 177.300 0.106 0.000 1.208 54 P CA 0.252 63.410 63.100 0.097 0.000 0.777 54 P CB 0.789 32.541 31.700 0.088 0.000 0.875 55 R N 1.701 122.252 120.500 0.085 0.000 2.538 55 R HA 0.285 4.625 4.340 -0.000 0.000 0.292 55 R C 0.065 176.424 176.300 0.099 0.000 1.008 55 R CA -0.554 55.604 56.100 0.097 0.000 0.896 55 R CB 1.105 31.445 30.300 0.066 0.000 1.187 55 R HN 0.455 nan 8.270 nan 0.000 0.440 56 F N 1.576 121.536 119.950 0.017 0.000 2.335 56 F HA 0.182 4.709 4.527 -0.000 0.000 0.296 56 F C 1.106 176.911 175.800 0.008 0.000 1.091 56 F CA 1.743 59.749 58.000 0.010 0.000 1.399 56 F CB 0.516 39.518 39.000 0.004 0.000 1.067 56 F HN 0.836 nan 8.300 nan 0.000 0.520 57 G N 0.781 109.690 108.800 0.182 0.000 2.610 57 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.304 57 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.304 57 G C -0.953 174.056 174.900 0.182 0.000 1.309 57 G CA -0.423 44.741 45.100 0.107 0.000 0.906 57 G HN 0.466 nan 8.290 nan 0.000 0.521 58 N N 1.998 120.763 118.700 0.110 0.000 2.445 58 N HA 0.568 5.308 4.740 -0.000 0.000 0.264 58 N C -2.000 173.582 175.510 0.119 0.000 1.227 58 N CA -0.723 52.385 53.050 0.097 0.000 0.963 58 N CB 1.019 39.536 38.487 0.050 0.000 1.188 58 N HN 0.555 nan 8.380 nan 0.000 0.491 59 P HA 0.035 nan 4.420 nan 0.000 0.273 59 P C -0.618 176.714 177.300 0.054 0.000 1.250 59 P CA -0.188 62.958 63.100 0.077 0.000 0.793 59 P CB 0.401 32.121 31.700 0.034 0.000 1.011 60 T N -2.848 111.734 114.554 0.047 0.000 2.943 60 T HA 0.533 4.883 4.350 -0.000 0.000 0.284 60 T C -2.446 172.258 174.700 0.006 0.000 1.015 60 T CA -2.101 60.012 62.100 0.022 0.000 1.042 60 T CB -0.324 68.559 68.868 0.025 0.000 1.055 60 T HN 0.179 nan 8.240 nan 0.000 0.500 61 P HA 0.319 nan 4.420 nan 0.000 0.268 61 P C 0.293 177.583 177.300 -0.017 0.000 1.205 61 P CA -0.443 62.648 63.100 -0.015 0.000 0.771 61 P CB 0.564 32.251 31.700 -0.022 0.000 0.858 62 R N 1.076 121.563 120.500 -0.022 0.000 2.335 62 R HA 0.204 4.544 4.340 -0.000 0.000 0.210 62 R C 0.351 176.633 176.300 -0.031 0.000 0.892 62 R CA 0.143 56.228 56.100 -0.024 0.000 1.048 62 R CB 0.429 30.712 30.300 -0.029 0.000 1.067 62 R HN 0.421 nan 8.270 nan 0.000 0.524 63 V N -3.394 116.498 119.914 -0.036 0.000 3.130 63 V HA 0.965 5.085 4.120 -0.000 0.000 0.310 63 V C -1.317 174.761 176.094 -0.026 0.000 1.158 63 V CA -1.214 61.066 62.300 -0.032 0.000 1.029 63 V CB 2.044 33.835 31.823 -0.053 0.000 1.057 63 V HN -0.015 nan 8.190 nan 0.000 0.436 64 A N 1.164 123.976 122.820 -0.014 0.000 2.604 64 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 64 A C -0.911 176.677 177.584 0.007 0.000 1.067 64 A CA -0.487 51.545 52.037 -0.009 0.000 0.683 64 A CB 1.731 20.720 19.000 -0.019 0.000 1.281 64 A HN 1.153 nan 8.150 nan 0.000 0.407 65 E N 0.227 120.433 120.200 0.011 0.000 2.283 65 E HA 0.671 5.021 4.350 -0.000 0.000 0.271 65 E C 0.090 176.704 176.600 0.023 0.000 1.031 65 E CA 0.187 56.600 56.400 0.022 0.000 0.868 65 E CB 1.045 30.759 29.700 0.023 0.000 1.094 65 E HN 0.871 nan 8.360 nan 0.000 0.401 66 T N -0.929 113.641 114.554 0.027 0.000 2.812 66 T HA 0.637 4.987 4.350 -0.000 0.000 0.294 66 T C -0.621 174.094 174.700 0.025 0.000 1.159 66 T CA -0.766 61.349 62.100 0.026 0.000 1.008 66 T CB 1.113 69.996 68.868 0.024 0.000 1.289 66 T HN 0.482 nan 8.240 nan 0.000 0.514 67 A N 0.890 123.724 122.820 0.023 0.000 2.476 67 A HA 0.528 4.848 4.320 -0.000 0.000 0.275 67 A C 1.125 178.720 177.584 0.019 0.000 1.133 67 A CA 0.340 52.390 52.037 0.021 0.000 0.797 67 A CB -1.452 17.559 19.000 0.019 0.000 1.081 67 A HN 1.717 nan 8.150 nan 0.000 0.510 68 S N 0.623 116.335 115.700 0.019 0.000 3.587 68 S HA -0.140 4.330 4.470 -0.000 0.000 0.337 68 S C 0.694 175.304 174.600 0.017 0.000 1.119 68 S CA 1.356 59.566 58.200 0.016 0.000 0.976 68 S CB -1.517 61.689 63.200 0.011 0.000 0.922 68 S HN 2.211 nan 8.310 nan 0.000 0.503 69 G N -0.330 108.484 108.800 0.024 0.000 2.570 69 G HA2 0.777 4.737 3.960 -0.000 0.000 0.310 69 G HA3 0.777 4.737 3.960 -0.000 0.000 0.310 69 G C -1.171 173.754 174.900 0.041 0.000 1.266 69 G CA -0.241 44.875 45.100 0.027 0.000 0.825 69 G HN 0.896 nan 8.290 nan 0.000 0.483 70 M N -1.651 117.976 119.600 0.046 0.000 2.682 70 M HA 0.827 5.307 4.480 -0.000 0.000 0.272 70 M C -2.364 173.963 176.300 0.044 0.000 1.232 70 M CA -0.859 54.473 55.300 0.054 0.000 0.849 70 M CB 2.030 34.687 32.600 0.095 0.000 1.695 70 M HN 0.465 nan 8.290 nan 0.000 0.481 71 L N 2.802 124.044 121.223 0.032 0.000 2.346 71 L HA 0.716 5.056 4.340 -0.000 0.000 0.274 71 L C -1.047 175.835 176.870 0.020 0.000 1.007 71 L CA 0.036 54.888 54.840 0.019 0.000 0.818 71 L CB 2.042 44.100 42.059 -0.001 0.000 1.284 71 L HN 0.965 nan 8.230 nan 0.000 0.424 72 N N 1.600 120.313 118.700 0.022 0.000 2.264 72 N HA 0.748 5.488 4.740 -0.000 0.000 0.288 72 N C -1.220 174.296 175.510 0.010 0.000 1.094 72 N CA -0.511 52.549 53.050 0.017 0.000 0.817 72 N CB 2.258 40.770 38.487 0.042 0.000 1.604 72 N HN 0.554 nan 8.380 nan 0.000 0.473 73 A N 2.626 125.446 122.820 0.000 0.000 2.992 73 A HA 0.315 4.635 4.320 -0.000 0.000 0.263 73 A C 0.866 178.452 177.584 0.004 0.000 0.928 73 A CA -0.538 51.501 52.037 0.003 0.000 1.061 73 A CB -0.531 18.467 19.000 -0.004 0.000 1.173 73 A HN 0.655 nan 8.150 nan 0.000 0.482 74 I N 0.399 120.969 120.570 -0.000 0.000 2.194 74 I HA -0.166 4.004 4.170 -0.000 0.000 0.246 74 I C 2.015 178.131 176.117 -0.002 0.000 1.093 74 I CA 2.539 63.831 61.300 -0.013 0.000 1.355 74 I CB -1.359 36.629 38.000 -0.020 0.000 1.046 74 I HN 0.878 nan 8.210 nan 0.000 0.413 75 G N 0.132 108.939 108.800 0.012 0.000 2.131 75 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 75 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 75 G C 0.345 175.258 174.900 0.022 0.000 0.990 75 G CA 0.047 45.163 45.100 0.026 0.000 0.671 75 G HN 0.212 nan 8.290 nan 0.000 0.521 76 L N -1.264 119.965 121.223 0.009 0.000 3.548 76 L HA -0.142 4.198 4.340 -0.000 0.000 0.443 76 L C 0.933 177.802 176.870 -0.002 0.000 1.286 76 L CA 1.598 56.441 54.840 0.005 0.000 0.863 76 L CB -1.893 40.174 42.059 0.014 0.000 1.734 76 L HN 0.986 nan 8.230 nan 0.000 0.873 77 Q N 1.312 121.094 119.800 -0.031 0.000 2.297 77 Q HA 0.438 4.778 4.340 -0.000 0.000 0.267 77 Q C 0.453 176.436 176.000 -0.029 0.000 1.006 77 Q CA 0.571 56.335 55.803 -0.065 0.000 0.896 77 Q CB 0.631 29.264 28.738 -0.175 0.000 1.186 77 Q HN 0.672 nan 8.270 nan 0.000 0.392 78 N N 1.999 120.699 118.700 -0.001 0.000 2.859 78 N HA 0.368 5.108 4.740 -0.000 0.000 0.250 78 N C -2.651 172.881 175.510 0.036 0.000 1.341 78 N CA -1.225 51.858 53.050 0.054 0.000 0.881 78 N CB 1.518 40.068 38.487 0.105 0.000 1.516 78 N HN 0.205 nan 8.380 nan 0.000 0.503 79 P HA 0.130 nan 4.420 nan 0.000 0.237 79 P C 0.321 177.625 177.300 0.007 0.000 1.178 79 P CA 1.277 64.378 63.100 0.002 0.000 0.766 79 P CB -0.180 31.495 31.700 -0.042 0.000 0.876 80 G N 0.093 108.902 108.800 0.015 0.000 2.663 80 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 80 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 80 G C -0.012 174.873 174.900 -0.024 0.000 1.246 80 G CA -0.364 44.738 45.100 0.003 0.000 0.795 80 G HN 0.198 nan 8.290 nan 0.000 0.627 81 L N 0.761 121.959 121.223 -0.043 0.000 1.997 81 L HA -0.079 4.261 4.340 -0.000 0.000 0.216 81 L C 2.619 179.463 176.870 -0.043 0.000 1.074 81 L CA 3.371 58.184 54.840 -0.045 0.000 0.763 81 L CB -0.691 41.326 42.059 -0.070 0.000 0.890 81 L HN 0.977 nan 8.230 nan 0.000 0.434 82 E N -0.935 119.242 120.200 -0.039 0.000 2.033 82 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 82 E C 2.032 178.607 176.600 -0.041 0.000 1.011 82 E CA 2.472 58.855 56.400 -0.029 0.000 0.815 82 E CB -0.236 29.456 29.700 -0.014 0.000 0.755 82 E HN 0.387 nan 8.360 nan 0.000 0.451 83 V N 1.083 120.967 119.914 -0.049 0.000 2.407 83 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 83 V C 2.389 178.404 176.094 -0.131 0.000 1.055 83 V CA 1.717 63.972 62.300 -0.075 0.000 1.049 83 V CB -0.400 31.378 31.823 -0.074 0.000 0.662 83 V HN 0.351 nan 8.190 nan 0.000 0.455 84 I N -0.959 119.521 120.570 -0.151 0.000 2.353 84 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 84 I C 2.428 178.465 176.117 -0.134 0.000 1.119 84 I CA 1.130 62.286 61.300 -0.240 0.000 1.417 84 I CB -0.240 37.656 38.000 -0.173 0.000 1.078 84 I HN 0.252 nan 8.210 nan 0.000 0.421 85 M N -0.029 119.531 119.600 -0.067 0.000 2.200 85 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 85 M C 2.501 178.786 176.300 -0.024 0.000 1.066 85 M CA 1.997 57.279 55.300 -0.030 0.000 1.127 85 M CB -1.570 31.020 32.600 -0.017 0.000 1.379 85 M HN 0.374 nan 8.290 nan 0.000 0.420 86 T N -3.158 111.376 114.554 -0.034 0.000 3.051 86 T HA 0.109 4.459 4.350 -0.000 0.000 0.255 86 T C 1.553 176.244 174.700 -0.016 0.000 1.085 86 T CA 0.704 62.792 62.100 -0.019 0.000 1.109 86 T CB 0.309 69.167 68.868 -0.016 0.000 0.921 86 T HN 0.420 nan 8.240 nan 0.000 0.488 87 E N 0.134 120.307 120.200 -0.045 0.000 2.419 87 E HA 0.171 4.521 4.350 -0.000 0.000 0.197 87 E C 2.037 178.620 176.600 -0.029 0.000 0.920 87 E CA -0.305 56.076 56.400 -0.031 0.000 1.085 87 E CB 0.365 30.028 29.700 -0.061 0.000 1.084 87 E HN 0.053 nan 8.360 nan 0.000 0.490 88 K N 1.408 121.702 120.400 -0.176 0.000 2.002 88 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 88 K C 2.273 178.862 176.600 -0.019 0.000 1.048 88 K CA 1.069 57.195 56.287 -0.269 0.000 0.930 88 K CB -0.602 31.314 32.500 -0.972 0.000 0.714 88 K HN 0.121 nan 8.250 nan 0.000 0.438 89 L N 0.689 121.895 121.223 -0.028 0.000 2.046 89 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 89 L C -0.605 176.350 176.870 0.141 0.000 1.077 89 L CA 1.152 56.060 54.840 0.112 0.000 0.747 89 L CB -1.394 40.715 42.059 0.083 0.000 0.896 89 L HN 0.102 nan 8.230 nan 0.000 0.432 90 P HA -0.210 nan 4.420 nan 0.000 0.218 90 P C 1.166 178.542 177.300 0.126 0.000 1.149 90 P CA 1.190 64.344 63.100 0.089 0.000 0.817 90 P CB -0.071 31.665 31.700 0.060 0.000 0.785 91 W N 0.198 121.513 121.300 0.024 0.000 2.358 91 W HA -0.153 4.507 4.660 -0.000 0.000 0.303 91 W C 1.840 178.428 176.519 0.116 0.000 1.208 91 W CA 1.404 58.779 57.345 0.050 0.000 1.274 91 W CB -0.836 28.653 29.460 0.049 0.000 1.138 91 W HN -0.193 nan 8.180 nan 0.000 0.515 92 L N 0.421 121.881 121.223 0.395 0.000 2.093 92 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 92 L C 2.287 179.242 176.870 0.141 0.000 1.085 92 L CA 1.738 56.786 54.840 0.347 0.000 0.755 92 L CB -0.987 41.328 42.059 0.427 0.000 0.904 92 L HN 0.062 nan 8.230 nan 0.000 0.435 93 N N 0.043 118.795 118.700 0.087 0.000 2.244 93 N HA -0.183 4.557 4.740 -0.000 0.000 0.183 93 N C 1.728 177.199 175.510 -0.066 0.000 1.016 93 N CA 1.202 54.270 53.050 0.031 0.000 0.866 93 N CB 0.156 38.666 38.487 0.038 0.000 0.980 93 N HN 0.294 nan 8.380 nan 0.000 0.430 94 E N -0.751 119.365 120.200 -0.140 0.000 2.072 94 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 94 E C 1.176 177.550 176.600 -0.377 0.000 0.982 94 E CA 1.049 57.316 56.400 -0.222 0.000 0.803 94 E CB -0.052 29.512 29.700 -0.227 0.000 0.755 94 E HN 0.503 nan 8.360 nan 0.000 0.453 95 N N -0.801 117.533 118.700 -0.610 0.000 2.409 95 N HA 0.032 4.772 4.740 -0.000 0.000 0.174 95 N C -0.287 174.491 175.510 -1.220 0.000 1.037 95 N CA 0.503 52.956 53.050 -0.995 0.000 0.898 95 N CB 0.482 38.090 38.487 -1.465 0.000 1.010 95 N HN -0.009 nan 8.380 nan 0.000 0.445 96 F N -0.118 119.716 119.950 -0.195 0.000 2.593 96 F HA 0.355 4.882 4.527 -0.000 0.000 0.336 96 F C -1.846 173.929 175.800 -0.042 0.000 1.491 96 F CA -1.778 56.174 58.000 -0.080 0.000 1.114 96 F CB 1.375 40.359 39.000 -0.026 0.000 1.468 96 F HN -0.127 nan 8.300 nan 0.000 0.579 97 P HA -0.216 nan 4.420 nan 0.000 0.217 97 P C 0.668 178.001 177.300 0.055 0.000 1.148 97 P CA 1.753 64.867 63.100 0.024 0.000 0.828 97 P CB 0.388 32.075 31.700 -0.022 0.000 0.783 98 E N -1.040 119.203 120.200 0.071 0.000 2.478 98 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 98 E C 0.594 177.245 176.600 0.084 0.000 1.045 98 E CA -0.338 56.103 56.400 0.068 0.000 0.868 98 E CB -0.163 29.573 29.700 0.061 0.000 0.885 98 E HN 0.141 nan 8.360 nan 0.000 0.505 99 L N 3.416 124.713 121.223 0.123 0.000 2.325 99 L HA 0.195 4.535 4.340 -0.000 0.000 0.284 99 L C -2.374 174.541 176.870 0.074 0.000 1.089 99 L CA -2.317 52.584 54.840 0.101 0.000 0.836 99 L CB 0.320 42.452 42.059 0.121 0.000 1.184 99 L HN -0.210 nan 8.230 nan 0.000 0.444 100 P HA 0.134 nan 4.420 nan 0.000 0.271 100 P C -0.988 176.326 177.300 0.023 0.000 1.216 100 P CA -0.144 62.975 63.100 0.032 0.000 0.776 100 P CB 1.031 32.740 31.700 0.015 0.000 0.881 101 I N 4.006 124.598 120.570 0.035 0.000 2.474 101 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 101 I C 0.684 176.806 176.117 0.008 0.000 1.005 101 I CA -1.093 60.229 61.300 0.036 0.000 1.113 101 I CB 1.385 39.441 38.000 0.093 0.000 1.289 101 I HN 0.278 nan 8.210 nan 0.000 0.436 102 I N 4.829 125.381 120.570 -0.030 0.000 2.312 102 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 102 I C 0.485 176.589 176.117 -0.021 0.000 1.008 102 I CA -0.528 60.737 61.300 -0.059 0.000 1.226 102 I CB 1.563 39.477 38.000 -0.143 0.000 1.371 102 I HN 0.638 nan 8.210 nan 0.000 0.468 103 A N 6.817 129.646 122.820 0.016 0.000 2.310 103 A HA 0.232 4.552 4.320 -0.000 0.000 0.300 103 A C 0.027 177.626 177.584 0.026 0.000 1.269 103 A CA -0.479 51.584 52.037 0.043 0.000 0.909 103 A CB 0.077 19.121 19.000 0.073 0.000 1.144 103 A HN 0.785 nan 8.150 nan 0.000 0.540 104 N N 2.709 121.412 118.700 0.005 0.000 2.488 104 N HA 0.331 5.071 4.740 -0.000 0.000 0.274 104 N C -1.037 174.484 175.510 0.018 0.000 1.111 104 N CA 0.139 53.191 53.050 0.002 0.000 0.974 104 N CB 0.978 39.446 38.487 -0.032 0.000 1.089 104 N HN 0.286 nan 8.380 nan 0.000 0.465 105 V N 1.949 121.883 119.914 0.033 0.000 2.555 105 V HA 0.772 4.892 4.120 -0.000 0.000 0.302 105 V C 0.054 176.115 176.094 -0.055 0.000 1.038 105 V CA -0.719 61.580 62.300 -0.002 0.000 0.887 105 V CB 1.152 33.004 31.823 0.050 0.000 0.991 105 V HN 0.854 nan 8.190 nan 0.000 0.434 106 A N 2.807 125.466 122.820 -0.267 0.000 2.486 106 A HA 1.095 5.415 4.320 -0.000 0.000 0.289 106 A C -0.086 176.949 177.584 -0.915 0.000 1.176 106 A CA -0.220 51.547 52.037 -0.451 0.000 0.757 106 A CB 2.152 21.065 19.000 -0.145 0.000 1.337 106 A HN 1.685 nan 8.150 nan 0.000 0.423 107 G N -1.700 106.603 108.800 -0.828 0.000 2.328 107 G HA2 0.471 4.431 3.960 -0.000 0.000 0.295 107 G HA3 0.471 4.431 3.960 -0.000 0.000 0.295 107 G C -0.056 174.857 174.900 0.021 0.000 1.413 107 G CA 0.444 45.218 45.100 -0.543 0.000 0.817 107 G HN 0.958 nan 8.290 nan 0.000 0.546 108 S N -0.695 115.097 115.700 0.154 0.000 2.502 108 S HA 0.269 4.739 4.470 -0.000 0.000 0.215 108 S C 0.478 175.351 174.600 0.456 0.000 1.009 108 S CA 0.982 59.360 58.200 0.296 0.000 0.908 108 S CB 0.056 63.355 63.200 0.166 0.000 0.801 108 S HN 0.793 nan 8.310 nan 0.000 0.505 109 E N 0.067 120.542 120.200 0.458 0.000 2.430 109 E HA 0.385 4.735 4.350 -0.000 0.000 0.279 109 E C 0.052 176.888 176.600 0.393 0.000 1.003 109 E CA -0.771 55.919 56.400 0.483 0.000 0.801 109 E CB 0.648 30.509 29.700 0.269 0.000 1.313 109 E HN -0.047 nan 8.360 nan 0.000 0.459 110 E N 0.837 121.214 120.200 0.294 0.000 2.097 110 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 110 E C 1.819 178.505 176.600 0.143 0.000 1.000 110 E CA 2.001 58.481 56.400 0.134 0.000 0.804 110 E CB -0.242 29.509 29.700 0.084 0.000 0.740 110 E HN 0.605 nan 8.360 nan 0.000 0.454 111 A N 1.346 124.244 122.820 0.130 0.000 1.917 111 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 111 A C 1.793 179.422 177.584 0.076 0.000 1.182 111 A CA 2.049 54.141 52.037 0.091 0.000 0.633 111 A CB -0.570 18.481 19.000 0.085 0.000 0.819 111 A HN 0.333 nan 8.150 nan 0.000 0.448 112 D N -1.320 119.130 120.400 0.084 0.000 2.097 112 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 112 D C 1.739 178.011 176.300 -0.047 0.000 0.984 112 D CA 1.449 55.444 54.000 -0.008 0.000 0.826 112 D CB -0.505 40.261 40.800 -0.057 0.000 0.973 112 D HN 0.626 nan 8.370 nan 0.000 0.460 113 Y N 1.150 121.406 120.300 -0.074 0.000 2.145 113 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 113 Y C 2.653 178.513 175.900 -0.068 0.000 1.145 113 Y CA 0.553 58.593 58.100 -0.100 0.000 1.148 113 Y CB -0.686 37.663 38.460 -0.184 0.000 0.981 113 Y HN -0.192 nan 8.280 nan 0.000 0.507 114 V N -0.126 119.857 119.914 0.115 0.000 2.287 114 V HA -0.393 3.727 4.120 -0.000 0.000 0.248 114 V C 2.510 178.621 176.094 0.028 0.000 1.053 114 V CA 1.860 64.192 62.300 0.054 0.000 1.027 114 V CB -1.387 30.460 31.823 0.040 0.000 0.646 114 V HN 0.501 nan 8.190 nan 0.000 0.447 115 A N -0.417 122.411 122.820 0.013 0.000 1.883 115 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 115 A C 2.380 179.951 177.584 -0.021 0.000 1.186 115 A CA 2.343 54.372 52.037 -0.013 0.000 0.624 115 A CB -0.730 18.247 19.000 -0.038 0.000 0.822 115 A HN 0.355 nan 8.150 nan 0.000 0.444 116 V N -1.019 118.877 119.914 -0.031 0.000 2.358 116 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 116 V C 2.665 178.762 176.094 0.004 0.000 1.047 116 V CA 1.888 64.172 62.300 -0.028 0.000 1.035 116 V CB -1.085 30.706 31.823 -0.054 0.000 0.658 116 V HN 0.715 nan 8.190 nan 0.000 0.452 117 C N 0.392 119.706 119.300 0.023 0.000 2.413 117 C HA -0.129 4.331 4.460 -0.000 0.000 0.276 117 C C 3.127 178.132 174.990 0.025 0.000 1.236 117 C CA 0.917 59.956 59.018 0.034 0.000 1.735 117 C CB -1.347 26.419 27.740 0.045 0.000 2.031 117 C HN 0.632 nan 8.230 nan 0.000 0.474 118 A N 0.309 123.139 122.820 0.018 0.000 1.908 118 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 118 A C 2.066 179.658 177.584 0.012 0.000 1.181 118 A CA 2.434 54.479 52.037 0.014 0.000 0.627 118 A CB -0.437 18.569 19.000 0.010 0.000 0.818 118 A HN 0.571 nan 8.150 nan 0.000 0.445 119 K N -0.269 120.136 120.400 0.008 0.000 2.044 119 K HA 0.130 4.450 4.320 -0.000 0.000 0.204 119 K C 1.677 178.285 176.600 0.014 0.000 1.045 119 K CA 1.198 57.489 56.287 0.006 0.000 0.951 119 K CB -0.590 31.907 32.500 -0.005 0.000 0.738 119 K HN 0.315 nan 8.250 nan 0.000 0.443 120 I N 0.737 121.318 120.570 0.019 0.000 2.315 120 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 120 I C 1.711 177.851 176.117 0.038 0.000 1.125 120 I CA 1.790 63.109 61.300 0.032 0.000 1.392 120 I CB -0.346 37.679 38.000 0.042 0.000 1.065 120 I HN 0.411 nan 8.210 nan 0.000 0.424 121 G N -0.667 108.154 108.800 0.034 0.000 2.559 121 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 121 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 121 G C 1.140 176.058 174.900 0.031 0.000 1.126 121 G CA 0.697 45.819 45.100 0.036 0.000 0.778 121 G HN 0.339 nan 8.290 nan 0.000 0.543 122 D N 0.908 121.323 120.400 0.026 0.000 2.219 122 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 122 D C 1.816 178.131 176.300 0.026 0.000 0.970 122 D CA 0.729 54.742 54.000 0.022 0.000 0.851 122 D CB -0.118 40.691 40.800 0.016 0.000 0.943 122 D HN 0.321 nan 8.370 nan 0.000 0.488 123 A N 0.276 123.115 122.820 0.033 0.000 2.492 123 A HA 0.414 4.734 4.320 -0.000 0.000 0.254 123 A C 1.564 179.172 177.584 0.040 0.000 1.091 123 A CA 0.452 52.513 52.037 0.039 0.000 0.768 123 A CB 0.508 19.540 19.000 0.053 0.000 1.028 123 A HN 0.154 nan 8.150 nan 0.000 0.498 124 A N 2.993 125.834 122.820 0.036 0.000 1.940 124 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 124 A C 1.771 179.381 177.584 0.042 0.000 1.176 124 A CA 1.885 53.942 52.037 0.034 0.000 0.631 124 A CB -0.578 18.437 19.000 0.026 0.000 0.814 124 A HN 0.979 nan 8.150 nan 0.000 0.446 125 N N -0.226 118.506 118.700 0.054 0.000 2.463 125 N HA 0.010 4.750 4.740 -0.000 0.000 0.181 125 N C 0.140 175.690 175.510 0.067 0.000 1.078 125 N CA 0.505 53.594 53.050 0.066 0.000 0.902 125 N CB -0.637 37.902 38.487 0.088 0.000 0.970 125 N HN 0.185 nan 8.380 nan 0.000 0.451 126 V N 2.206 122.159 119.914 0.066 0.000 2.415 126 V HA 0.082 4.202 4.120 -0.000 0.000 0.267 126 V C 0.910 177.035 176.094 0.051 0.000 1.042 126 V CA -0.024 62.313 62.300 0.063 0.000 1.000 126 V CB 1.030 32.892 31.823 0.066 0.000 1.015 126 V HN 0.165 nan 8.190 nan 0.000 0.478 127 K N 3.508 123.935 120.400 0.044 0.000 2.355 127 K HA 0.530 4.850 4.320 -0.000 0.000 0.198 127 K C 0.266 176.903 176.600 0.061 0.000 1.039 127 K CA 0.428 56.742 56.287 0.045 0.000 1.075 127 K CB 1.265 33.787 32.500 0.036 0.000 0.870 127 K HN 0.693 nan 8.250 nan 0.000 0.540 128 A N 0.643 123.496 122.820 0.056 0.000 2.608 128 A HA 0.663 4.983 4.320 -0.000 0.000 0.292 128 A C -1.481 176.150 177.584 0.079 0.000 1.066 128 A CA -0.714 51.383 52.037 0.100 0.000 0.676 128 A CB 0.951 20.002 19.000 0.086 0.000 1.277 128 A HN 0.056 nan 8.150 nan 0.000 0.413 129 I N 0.807 121.459 120.570 0.136 0.000 2.474 129 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 129 I C -0.095 176.101 176.117 0.132 0.000 1.005 129 I CA -0.261 61.101 61.300 0.103 0.000 1.113 129 I CB 2.037 40.093 38.000 0.093 0.000 1.289 129 I HN 0.805 nan 8.210 nan 0.000 0.436 130 E N 7.220 127.464 120.200 0.074 0.000 2.145 130 E HA 0.404 4.754 4.350 -0.000 0.000 0.262 130 E C -1.419 175.227 176.600 0.077 0.000 0.883 130 E CA -0.633 55.812 56.400 0.074 0.000 0.748 130 E CB 1.220 30.919 29.700 -0.000 0.000 1.140 130 E HN 0.538 nan 8.360 nan 0.000 0.417 131 L N 4.454 125.729 121.223 0.087 0.000 2.313 131 L HA 0.202 4.542 4.340 -0.000 0.000 0.282 131 L C 0.358 177.288 176.870 0.101 0.000 1.092 131 L CA -0.530 54.370 54.840 0.101 0.000 0.831 131 L CB 0.474 42.547 42.059 0.023 0.000 1.159 131 L HN 0.500 nan 8.230 nan 0.000 0.442 132 N N 5.274 124.071 118.700 0.163 0.000 2.482 132 N HA 0.101 4.841 4.740 -0.000 0.000 0.242 132 N C 0.488 176.123 175.510 0.208 0.000 1.100 132 N CA -0.292 52.842 53.050 0.141 0.000 0.946 132 N CB 0.579 39.132 38.487 0.109 0.000 1.227 132 N HN 0.613 nan 8.380 nan 0.000 0.508 133 I N -0.024 120.617 120.570 0.119 0.000 3.806 133 I HA 0.231 4.401 4.170 -0.000 0.000 0.321 133 I C 0.285 176.535 176.117 0.221 0.000 1.315 133 I CA -0.162 61.212 61.300 0.123 0.000 1.148 133 I CB 0.050 38.054 38.000 0.006 0.000 1.028 133 I HN 0.113 nan 8.210 nan 0.000 0.415 134 S N 0.566 116.378 115.700 0.186 0.000 2.631 134 S HA 0.188 4.657 4.470 -0.000 0.000 0.217 134 S C 0.725 175.438 174.600 0.187 0.000 0.958 134 S CA -0.335 57.956 58.200 0.151 0.000 0.920 134 S CB -0.508 62.750 63.200 0.095 0.000 0.776 134 S HN 0.576 nan 8.310 nan 0.000 0.517 135 C N 3.221 122.709 119.300 0.314 0.000 2.539 135 C HA 0.378 4.838 4.460 -0.000 0.000 0.392 135 C C -2.212 172.939 174.990 0.269 0.000 1.269 135 C CA -1.731 57.479 59.018 0.320 0.000 2.250 135 C CB 0.169 28.165 27.740 0.425 0.000 2.584 135 C HN 0.247 nan 8.230 nan 0.000 0.589 136 P HA 0.092 nan 4.420 nan 0.000 0.271 136 P C -0.527 176.714 177.300 -0.098 0.000 1.220 136 P CA 0.309 63.407 63.100 -0.005 0.000 0.768 136 P CB 0.246 31.962 31.700 0.026 0.000 0.848 137 N N 2.428 120.882 118.700 -0.411 0.000 2.469 137 N HA 0.087 4.827 4.740 -0.000 0.000 0.239 137 N C 1.229 176.653 175.510 -0.143 0.000 1.053 137 N CA -0.512 52.194 53.050 -0.573 0.000 0.937 137 N CB 0.581 38.400 38.487 -1.113 0.000 1.163 137 N HN 0.114 nan 8.380 nan 0.000 0.509 138 V N 1.811 121.726 119.914 0.002 0.000 2.688 138 V HA -0.105 4.014 4.120 -0.000 0.000 0.256 138 V C 1.506 177.625 176.094 0.042 0.000 1.084 138 V CA 1.149 63.470 62.300 0.034 0.000 1.103 138 V CB -0.425 31.439 31.823 0.068 0.000 0.688 138 V HN 0.546 nan 8.190 nan 0.000 0.480 139 K N -0.246 120.194 120.400 0.067 0.000 2.444 139 K HA 0.121 4.441 4.320 -0.000 0.000 0.193 139 K C 0.387 177.066 176.600 0.132 0.000 1.024 139 K CA 0.509 56.855 56.287 0.098 0.000 1.077 139 K CB -0.219 32.366 32.500 0.142 0.000 0.833 139 K HN 0.691 nan 8.250 nan 0.000 0.517 140 H N -0.863 118.159 119.070 -0.080 0.000 2.790 140 H HA 0.235 4.791 4.556 -0.000 0.000 0.232 140 H C 0.677 175.955 175.328 -0.083 0.000 1.313 140 H CA 0.331 56.326 56.048 -0.089 0.000 1.011 140 H CB 0.457 30.135 29.762 -0.140 0.000 2.105 140 H HN 0.309 nan 8.280 nan 0.000 0.580 141 G N -0.192 108.590 108.800 -0.029 0.000 2.175 141 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 141 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 141 G C 1.239 176.127 174.900 -0.020 0.000 0.979 141 G CA 0.778 45.858 45.100 -0.033 0.000 0.663 141 G HN 1.342 nan 8.290 nan 0.000 0.533 142 G N -1.298 107.487 108.800 -0.026 0.000 2.184 142 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.206 142 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.206 142 G C 0.307 175.170 174.900 -0.062 0.000 0.995 142 G CA 1.121 46.200 45.100 -0.036 0.000 0.651 142 G HN 1.735 nan 8.290 nan 0.000 0.511 143 Q N 0.952 120.715 119.800 -0.062 0.000 2.330 143 Q HA 0.553 4.893 4.340 -0.000 0.000 0.279 143 Q C 0.701 176.591 176.000 -0.185 0.000 1.024 143 Q CA 0.309 56.069 55.803 -0.072 0.000 0.900 143 Q CB 0.684 29.418 28.738 -0.005 0.000 1.221 143 Q HN 1.138 nan 8.270 nan 0.000 0.396 144 A N 3.894 126.647 122.820 -0.112 0.000 2.477 144 A HA 0.157 4.477 4.320 -0.000 0.000 0.246 144 A C 0.097 177.606 177.584 -0.125 0.000 1.078 144 A CA -0.397 51.585 52.037 -0.091 0.000 0.770 144 A CB -0.088 18.924 19.000 0.020 0.000 1.011 144 A HN 0.903 nan 8.150 nan 0.000 0.494 145 F N 2.286 122.221 119.950 -0.026 0.000 2.202 145 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 145 F C 2.393 178.144 175.800 -0.082 0.000 1.082 145 F CA 1.872 59.817 58.000 -0.091 0.000 1.313 145 F CB -0.396 38.516 39.000 -0.147 0.000 1.024 145 F HN 0.639 nan 8.300 nan 0.000 0.495 146 G N -1.088 107.795 108.800 0.138 0.000 2.848 146 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.208 146 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.208 146 G C 1.219 176.136 174.900 0.028 0.000 1.152 146 G CA 0.981 46.120 45.100 0.066 0.000 0.789 146 G HN 0.406 nan 8.290 nan 0.000 0.531 147 T N -3.601 110.960 114.554 0.012 0.000 3.129 147 T HA 0.255 4.605 4.350 -0.000 0.000 0.267 147 T C -0.208 174.488 174.700 -0.008 0.000 1.018 147 T CA -0.337 61.764 62.100 0.001 0.000 0.903 147 T CB 0.697 69.565 68.868 0.000 0.000 1.067 147 T HN 0.014 nan 8.240 nan 0.000 0.549 148 D N 0.935 121.325 120.400 -0.017 0.000 2.616 148 D HA 0.331 4.971 4.640 -0.000 0.000 0.238 148 D C -2.406 173.879 176.300 -0.025 0.000 1.354 148 D CA -2.016 51.969 54.000 -0.026 0.000 0.970 148 D CB 2.595 43.359 40.800 -0.060 0.000 1.369 148 D HN -0.185 nan 8.370 nan 0.000 0.585 149 P HA -0.149 nan 4.420 nan 0.000 0.215 149 P C 0.788 178.074 177.300 -0.023 0.000 1.157 149 P CA 1.319 64.409 63.100 -0.018 0.000 0.874 149 P CB 0.599 32.291 31.700 -0.013 0.000 0.790 150 E N -0.929 119.258 120.200 -0.022 0.000 2.072 150 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 150 E C 2.046 178.624 176.600 -0.037 0.000 0.985 150 E CA 0.771 57.158 56.400 -0.022 0.000 0.801 150 E CB -1.284 28.410 29.700 -0.008 0.000 0.750 150 E HN 0.018 nan 8.360 nan 0.000 0.452 151 V N 0.743 120.617 119.914 -0.067 0.000 2.358 151 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 151 V C 2.156 178.234 176.094 -0.026 0.000 1.047 151 V CA 1.711 63.953 62.300 -0.097 0.000 1.035 151 V CB -0.726 30.948 31.823 -0.248 0.000 0.658 151 V HN 0.335 nan 8.190 nan 0.000 0.452 152 A N -0.023 122.785 122.820 -0.019 0.000 1.902 152 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 152 A C 2.422 179.971 177.584 -0.058 0.000 1.181 152 A CA 1.988 54.011 52.037 -0.024 0.000 0.623 152 A CB -0.734 18.256 19.000 -0.017 0.000 0.818 152 A HN 0.550 nan 8.150 nan 0.000 0.443 153 A N -0.015 122.778 122.820 -0.045 0.000 1.877 153 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 153 A C 2.524 180.078 177.584 -0.050 0.000 1.186 153 A CA 2.202 54.211 52.037 -0.047 0.000 0.620 153 A CB -1.091 17.888 19.000 -0.034 0.000 0.822 153 A HN 1.086 nan 8.150 nan 0.000 0.443 154 A N -0.613 122.182 122.820 -0.041 0.000 1.933 154 A HA -0.040 4.279 4.320 -0.000 0.000 0.218 154 A C 2.149 179.698 177.584 -0.058 0.000 1.175 154 A CA 1.759 53.775 52.037 -0.035 0.000 0.628 154 A CB -0.609 18.381 19.000 -0.017 0.000 0.814 154 A HN 0.735 nan 8.150 nan 0.000 0.444 155 L N -0.071 121.096 121.223 -0.093 0.000 2.017 155 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 155 L C 2.337 179.103 176.870 -0.174 0.000 1.073 155 L CA 1.960 56.688 54.840 -0.186 0.000 0.745 155 L CB -0.486 41.357 42.059 -0.360 0.000 0.894 155 L HN 0.141 nan 8.230 nan 0.000 0.432 156 V N -0.206 119.623 119.914 -0.142 0.000 2.407 156 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 156 V C 2.646 178.696 176.094 -0.075 0.000 1.055 156 V CA 2.021 64.255 62.300 -0.109 0.000 1.049 156 V CB -0.754 31.015 31.823 -0.091 0.000 0.662 156 V HN 0.494 nan 8.190 nan 0.000 0.455 157 K N 0.212 120.575 120.400 -0.062 0.000 2.002 157 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 157 K C 2.289 178.867 176.600 -0.036 0.000 1.048 157 K CA 1.532 57.794 56.287 -0.043 0.000 0.930 157 K CB -0.364 32.116 32.500 -0.033 0.000 0.714 157 K HN 0.415 nan 8.250 nan 0.000 0.438 158 A N 0.817 123.614 122.820 -0.038 0.000 1.883 158 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 158 A C 2.460 180.030 177.584 -0.023 0.000 1.186 158 A CA 1.856 53.877 52.037 -0.025 0.000 0.624 158 A CB -1.102 17.884 19.000 -0.023 0.000 0.822 158 A HN 0.571 nan 8.150 nan 0.000 0.444 159 C N -1.025 118.252 119.300 -0.038 0.000 2.425 159 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 159 C C 2.704 177.685 174.990 -0.016 0.000 1.280 159 C CA 1.487 60.492 59.018 -0.022 0.000 1.744 159 C CB -0.819 26.898 27.740 -0.037 0.000 1.989 159 C HN 0.693 nan 8.230 nan 0.000 0.491 160 K N 1.959 122.343 120.400 -0.027 0.000 2.097 160 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 160 K C 1.963 178.554 176.600 -0.015 0.000 1.049 160 K CA 1.860 58.132 56.287 -0.024 0.000 0.933 160 K CB -0.575 31.904 32.500 -0.036 0.000 0.717 160 K HN 0.370 nan 8.250 nan 0.000 0.442 161 A N 0.025 122.837 122.820 -0.014 0.000 2.070 161 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 161 A C 1.970 179.553 177.584 -0.002 0.000 1.159 161 A CA 1.774 53.806 52.037 -0.008 0.000 0.656 161 A CB -0.519 18.477 19.000 -0.007 0.000 0.800 161 A HN 0.287 nan 8.150 nan 0.000 0.453 162 V N -4.078 115.836 119.914 0.001 0.000 3.605 162 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 162 V C 0.549 176.649 176.094 0.010 0.000 1.386 162 V CA 0.215 62.519 62.300 0.006 0.000 1.053 162 V CB -0.268 31.560 31.823 0.009 0.000 0.857 162 V HN 0.198 nan 8.190 nan 0.000 0.436 163 S N 2.031 117.737 115.700 0.010 0.000 2.565 163 S HA 0.437 4.907 4.470 -0.000 0.000 0.276 163 S C 0.623 175.232 174.600 0.016 0.000 1.326 163 S CA -0.480 57.730 58.200 0.016 0.000 1.045 163 S CB 1.244 64.455 63.200 0.019 0.000 0.918 163 S HN 0.387 nan 8.310 nan 0.000 0.505 164 K N 1.171 121.584 120.400 0.022 0.000 2.372 164 K HA 0.215 4.535 4.320 -0.000 0.000 0.200 164 K C 0.204 176.820 176.600 0.027 0.000 1.022 164 K CA 0.155 56.454 56.287 0.021 0.000 1.125 164 K CB -0.053 32.459 32.500 0.020 0.000 0.855 164 K HN 0.583 nan 8.250 nan 0.000 0.524 165 V N -2.165 117.770 119.914 0.036 0.000 3.078 165 V HA 0.588 4.708 4.120 -0.000 0.000 0.311 165 V C -2.967 173.161 176.094 0.056 0.000 1.138 165 V CA -3.040 59.289 62.300 0.050 0.000 1.007 165 V CB 1.944 33.804 31.823 0.062 0.000 1.045 165 V HN -0.227 nan 8.190 nan 0.000 0.432 166 P HA 0.196 nan 4.420 nan 0.000 0.264 166 P C -0.871 176.483 177.300 0.090 0.000 1.183 166 P CA 0.209 63.339 63.100 0.050 0.000 0.763 166 P CB 0.242 31.995 31.700 0.089 0.000 0.807 167 L N 5.532 126.745 121.223 -0.017 0.000 2.265 167 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 167 L C -1.176 175.652 176.870 -0.069 0.000 1.033 167 L CA -0.397 54.452 54.840 0.015 0.000 0.814 167 L CB -0.196 41.851 42.059 -0.019 0.000 1.203 167 L HN 0.228 nan 8.230 nan 0.000 0.423 168 Y N 3.532 123.822 120.300 -0.017 0.000 2.387 168 Y HA 0.642 5.192 4.550 -0.000 0.000 0.330 168 Y C -0.125 175.760 175.900 -0.025 0.000 1.133 168 Y CA -0.721 57.365 58.100 -0.023 0.000 1.152 168 Y CB 1.939 40.386 38.460 -0.023 0.000 1.215 168 Y HN 0.243 nan 8.280 nan 0.000 0.466 169 V N 2.944 122.921 119.914 0.105 0.000 2.407 169 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 169 V C -0.513 175.610 176.094 0.048 0.000 1.018 169 V CA -1.400 60.926 62.300 0.044 0.000 0.842 169 V CB 1.433 33.248 31.823 -0.012 0.000 0.996 169 V HN 0.599 nan 8.190 nan 0.000 0.426 170 K N 5.865 126.291 120.400 0.043 0.000 2.310 170 K HA 0.468 4.788 4.320 -0.000 0.000 0.290 170 K C -0.632 175.982 176.600 0.023 0.000 1.077 170 K CA -0.167 56.138 56.287 0.031 0.000 0.922 170 K CB 0.273 32.789 32.500 0.028 0.000 1.057 170 K HN 0.641 nan 8.250 nan 0.000 0.479 171 L N 2.961 124.193 121.223 0.015 0.000 2.395 171 L HA 0.216 4.556 4.340 -0.000 0.000 0.269 171 L C 0.518 177.397 176.870 0.016 0.000 1.133 171 L CA -0.630 54.218 54.840 0.012 0.000 0.812 171 L CB 1.486 43.547 42.059 0.003 0.000 1.125 171 L HN 0.662 nan 8.230 nan 0.000 0.452 172 S N 2.921 118.634 115.700 0.021 0.000 2.562 172 S HA 0.371 4.841 4.470 -0.000 0.000 0.275 172 S C -1.492 173.116 174.600 0.015 0.000 1.281 172 S CA -1.290 56.924 58.200 0.023 0.000 1.045 172 S CB 1.159 64.379 63.200 0.033 0.000 0.962 172 S HN 0.509 nan 8.310 nan 0.000 0.503 173 P HA 0.122 nan 4.420 nan 0.000 0.257 173 P C -0.426 176.880 177.300 0.011 0.000 1.241 173 P CA 0.047 63.153 63.100 0.009 0.000 0.816 173 P CB 0.022 31.725 31.700 0.006 0.000 1.150 174 N N 1.465 120.174 118.700 0.014 0.000 3.254 174 N HA 0.161 4.901 4.740 -0.000 0.000 0.308 174 N C 0.130 175.648 175.510 0.013 0.000 1.281 174 N CA 0.224 53.282 53.050 0.014 0.000 1.212 174 N CB 0.354 38.852 38.487 0.017 0.000 1.478 174 N HN 0.162 nan 8.380 nan 0.000 0.548 175 V N -3.544 116.376 119.914 0.010 0.000 3.147 175 V HA 0.423 4.543 4.120 -0.000 0.000 0.306 175 V C 1.091 177.190 176.094 0.007 0.000 1.209 175 V CA -0.837 61.468 62.300 0.009 0.000 1.023 175 V CB 1.548 33.375 31.823 0.007 0.000 1.059 175 V HN 0.024 nan 8.190 nan 0.000 0.435 176 T N 0.668 115.226 114.554 0.007 0.000 2.737 176 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 176 T C 0.319 175.022 174.700 0.005 0.000 1.038 176 T CA 2.267 64.370 62.100 0.006 0.000 1.144 176 T CB -0.236 68.635 68.868 0.006 0.000 0.866 176 T HN 0.926 nan 8.240 nan 0.000 0.434 177 D N -0.720 119.681 120.400 0.003 0.000 2.788 177 D HA 0.333 4.973 4.640 -0.000 0.000 0.247 177 D C 0.095 176.395 176.300 -0.001 0.000 1.236 177 D CA -0.623 53.378 54.000 0.001 0.000 0.898 177 D CB 1.470 42.270 40.800 -0.000 0.000 1.401 177 D HN -0.041 nan 8.370 nan 0.000 0.549 178 I N 3.831 124.400 120.570 -0.002 0.000 3.030 178 I HA -0.036 4.134 4.170 -0.000 0.000 0.270 178 I C 1.670 177.780 176.117 -0.011 0.000 1.211 178 I CA 0.632 61.929 61.300 -0.005 0.000 1.479 178 I CB 0.376 38.374 38.000 -0.004 0.000 1.105 178 I HN 0.366 nan 8.210 nan 0.000 0.447 179 V N 2.333 122.239 119.914 -0.014 0.000 2.287 179 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 179 V C -0.146 175.937 176.094 -0.019 0.000 1.053 179 V CA 2.362 64.651 62.300 -0.020 0.000 1.027 179 V CB -1.957 29.854 31.823 -0.020 0.000 0.646 179 V HN 0.341 nan 8.190 nan 0.000 0.447 180 P HA -0.139 nan 4.420 nan 0.000 0.215 180 P C 1.821 179.112 177.300 -0.016 0.000 1.157 180 P CA 1.609 64.701 63.100 -0.014 0.000 0.868 180 P CB -0.058 31.636 31.700 -0.009 0.000 0.788 181 I N -0.850 119.712 120.570 -0.014 0.000 2.226 181 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 181 I C 2.308 178.412 176.117 -0.021 0.000 1.100 181 I CA 1.556 62.846 61.300 -0.015 0.000 1.374 181 I CB -0.852 37.143 38.000 -0.009 0.000 1.057 181 I HN -0.085 nan 8.210 nan 0.000 0.413 182 A N 0.755 123.562 122.820 -0.022 0.000 1.898 182 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 182 A C 2.343 179.908 177.584 -0.032 0.000 1.181 182 A CA 1.448 53.468 52.037 -0.027 0.000 0.620 182 A CB -0.378 18.605 19.000 -0.028 0.000 0.819 182 A HN 0.293 nan 8.150 nan 0.000 0.442 183 K N -0.367 120.016 120.400 -0.029 0.000 2.057 183 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 183 K C 2.308 178.890 176.600 -0.030 0.000 1.049 183 K CA 1.117 57.386 56.287 -0.030 0.000 0.931 183 K CB -0.296 32.188 32.500 -0.026 0.000 0.714 183 K HN 0.429 nan 8.250 nan 0.000 0.440 184 A N 0.860 123.663 122.820 -0.028 0.000 1.930 184 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 184 A C 2.297 179.860 177.584 -0.035 0.000 1.175 184 A CA 1.227 53.247 52.037 -0.028 0.000 0.627 184 A CB -0.484 18.501 19.000 -0.025 0.000 0.815 184 A HN 0.078 nan 8.150 nan 0.000 0.443 185 V N -0.059 119.832 119.914 -0.038 0.000 2.453 185 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 185 V C 2.488 178.550 176.094 -0.053 0.000 1.048 185 V CA 2.169 64.441 62.300 -0.047 0.000 1.049 185 V CB -0.461 31.334 31.823 -0.045 0.000 0.672 185 V HN 0.786 nan 8.190 nan 0.000 0.457 186 E N 0.313 120.483 120.200 -0.050 0.000 2.072 186 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 186 E C 2.218 178.788 176.600 -0.050 0.000 0.982 186 E CA 1.161 57.527 56.400 -0.056 0.000 0.803 186 E CB -0.158 29.511 29.700 -0.051 0.000 0.755 186 E HN 0.549 nan 8.360 nan 0.000 0.453 187 A N 1.093 123.888 122.820 -0.041 0.000 1.972 187 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 187 A C 2.268 179.830 177.584 -0.037 0.000 1.169 187 A CA 1.461 53.477 52.037 -0.035 0.000 0.635 187 A CB -0.500 18.483 19.000 -0.029 0.000 0.810 187 A HN 0.370 nan 8.150 nan 0.000 0.446 188 A N -2.030 120.765 122.820 -0.041 0.000 2.206 188 A HA 0.391 4.711 4.320 -0.000 0.000 0.211 188 A C 1.746 179.302 177.584 -0.047 0.000 1.158 188 A CA 1.397 53.408 52.037 -0.042 0.000 0.761 188 A CB -0.706 18.266 19.000 -0.047 0.000 0.801 188 A HN 1.787 nan 8.150 nan 0.000 0.473 189 G N -2.442 106.326 108.800 -0.053 0.000 2.192 189 G HA2 0.178 4.138 3.960 -0.000 0.000 0.193 189 G HA3 0.178 4.138 3.960 -0.000 0.000 0.193 189 G C 0.441 175.294 174.900 -0.079 0.000 0.999 189 G CA 0.020 45.085 45.100 -0.058 0.000 0.659 189 G HN 1.530 nan 8.290 nan 0.000 0.503 190 A N 0.639 123.406 122.820 -0.088 0.000 2.565 190 A HA 0.434 4.754 4.320 -0.000 0.000 0.237 190 A C 1.186 178.667 177.584 -0.173 0.000 1.053 190 A CA 1.145 53.108 52.037 -0.123 0.000 0.755 190 A CB 0.198 19.132 19.000 -0.109 0.000 0.980 190 A HN 0.286 nan 8.150 nan 0.000 0.506 191 D N 1.349 121.592 120.400 -0.263 0.000 2.289 191 D HA 0.193 4.833 4.640 -0.000 0.000 0.207 191 D C 0.907 176.911 176.300 -0.494 0.000 0.966 191 D CA 1.623 55.420 54.000 -0.339 0.000 0.868 191 D CB 0.424 41.006 40.800 -0.363 0.000 0.943 191 D HN 0.768 nan 8.370 nan 0.000 0.514 192 G N -0.253 108.184 108.800 -0.605 0.000 2.495 192 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 192 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 192 G C -1.879 172.916 174.900 -0.174 0.000 1.397 192 G CA -0.721 44.088 45.100 -0.485 0.000 0.790 192 G HN 0.013 nan 8.290 nan 0.000 0.486 193 L N 0.208 121.457 121.223 0.043 0.000 2.371 193 L HA 0.825 5.165 4.340 -0.000 0.000 0.262 193 L C 0.069 177.020 176.870 0.136 0.000 1.006 193 L CA -0.955 53.934 54.840 0.082 0.000 0.818 193 L CB 2.856 44.922 42.059 0.012 0.000 1.354 193 L HN 0.867 nan 8.230 nan 0.000 0.415 194 T N 0.128 114.735 114.554 0.088 0.000 2.893 194 T HA 0.878 5.228 4.350 -0.000 0.000 0.293 194 T C -0.721 173.982 174.700 0.006 0.000 1.027 194 T CA -0.734 61.386 62.100 0.033 0.000 0.988 194 T CB 1.907 70.779 68.868 0.008 0.000 1.043 194 T HN 0.672 nan 8.240 nan 0.000 0.461 195 M N 2.366 121.955 119.600 -0.017 0.000 2.523 195 M HA 0.618 5.098 4.480 -0.000 0.000 0.287 195 M C -1.698 174.582 176.300 -0.032 0.000 1.160 195 M CA -1.119 54.170 55.300 -0.018 0.000 0.902 195 M CB 1.694 34.286 32.600 -0.012 0.000 1.752 195 M HN 0.822 nan 8.290 nan 0.000 0.504 196 I N -1.123 119.430 120.570 -0.028 0.000 2.910 196 I HA 0.681 4.851 4.170 -0.000 0.000 0.310 196 I C -0.559 175.550 176.117 -0.014 0.000 1.043 196 I CA -0.792 60.499 61.300 -0.015 0.000 1.053 196 I CB 1.784 39.779 38.000 -0.010 0.000 1.242 196 I HN 0.803 nan 8.210 nan 0.000 0.452 197 N N 1.251 119.950 118.700 -0.001 0.000 2.366 197 N HA 0.240 4.980 4.740 -0.000 0.000 0.277 197 N C -0.326 175.186 175.510 0.005 0.000 1.275 197 N CA 0.112 53.164 53.050 0.004 0.000 0.964 197 N CB 1.141 39.640 38.487 0.020 0.000 1.167 197 N HN 0.876 nan 8.380 nan 0.000 0.568 198 T N -1.089 113.471 114.554 0.010 0.000 2.813 198 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 198 T C 0.998 175.706 174.700 0.014 0.000 1.036 198 T CA -0.414 61.692 62.100 0.011 0.000 1.044 198 T CB 0.308 69.186 68.868 0.017 0.000 0.993 198 T HN 0.287 nan 8.240 nan 0.000 0.535 199 L N 0.513 121.743 121.223 0.012 0.000 2.472 199 L HA 0.488 4.828 4.340 -0.000 0.000 0.256 199 L C 0.751 177.630 176.870 0.015 0.000 1.111 199 L CA -1.319 53.529 54.840 0.013 0.000 0.800 199 L CB 0.779 42.845 42.059 0.011 0.000 1.286 199 L HN 0.481 nan 8.230 nan 0.000 0.479 200 M N 0.571 120.181 119.600 0.016 0.000 2.268 200 M HA 0.471 4.951 4.480 -0.000 0.000 0.344 200 M C -0.033 176.276 176.300 0.015 0.000 1.106 200 M CA -0.238 55.071 55.300 0.015 0.000 1.010 200 M CB 0.959 33.569 32.600 0.016 0.000 1.649 200 M HN 0.631 nan 8.290 nan 0.000 0.443 201 G N 1.679 110.485 108.800 0.010 0.000 2.694 201 G HA2 0.781 4.741 3.960 -0.000 0.000 0.290 201 G HA3 0.781 4.741 3.960 -0.000 0.000 0.290 201 G C -1.850 173.045 174.900 -0.010 0.000 1.386 201 G CA -0.513 44.593 45.100 0.010 0.000 0.872 201 G HN 0.517 nan 8.290 nan 0.000 0.475 202 V N 0.536 120.444 119.914 -0.009 0.000 2.932 202 V HA 0.709 4.829 4.120 -0.000 0.000 0.307 202 V C -1.010 175.051 176.094 -0.055 0.000 1.147 202 V CA -1.068 61.188 62.300 -0.073 0.000 0.951 202 V CB 2.230 34.002 31.823 -0.084 0.000 1.031 202 V HN 0.742 nan 8.190 nan 0.000 0.426 203 R N 2.083 122.494 120.500 -0.147 0.000 2.750 203 R HA 0.675 5.015 4.340 -0.000 0.000 0.281 203 R C -1.637 174.542 176.300 -0.202 0.000 0.972 203 R CA -0.568 55.496 56.100 -0.059 0.000 0.912 203 R CB 2.123 32.406 30.300 -0.029 0.000 1.187 203 R HN 0.558 nan 8.270 nan 0.000 0.464 204 F N 0.154 120.109 119.950 0.008 0.000 2.508 204 F HA 0.231 4.758 4.527 -0.000 0.000 0.325 204 F C 0.754 176.558 175.800 0.006 0.000 1.090 204 F CA -0.642 57.362 58.000 0.007 0.000 0.945 204 F CB 1.579 40.583 39.000 0.006 0.000 1.156 204 F HN 0.258 nan 8.300 nan 0.000 0.463 205 D N 3.543 124.050 120.400 0.179 0.000 2.295 205 D HA 0.163 4.803 4.640 -0.000 0.000 0.248 205 D C 0.919 177.293 176.300 0.123 0.000 1.154 205 D CA 0.073 54.139 54.000 0.109 0.000 0.857 205 D CB 1.177 42.016 40.800 0.065 0.000 1.117 205 D HN 0.559 nan 8.370 nan 0.000 0.468 206 L N 3.697 124.972 121.223 0.086 0.000 2.141 206 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 206 L C 2.448 179.345 176.870 0.045 0.000 1.094 206 L CA 0.795 55.671 54.840 0.060 0.000 0.763 206 L CB -0.175 41.909 42.059 0.041 0.000 0.908 206 L HN 0.424 nan 8.230 nan 0.000 0.437 207 K N 0.079 120.504 120.400 0.042 0.000 2.076 207 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 207 K C 2.064 178.684 176.600 0.034 0.000 1.051 207 K CA 1.754 58.060 56.287 0.031 0.000 0.949 207 K CB 0.104 32.619 32.500 0.025 0.000 0.726 207 K HN 0.341 nan 8.250 nan 0.000 0.443 208 T N -2.472 112.110 114.554 0.046 0.000 3.057 208 T HA 0.142 4.492 4.350 -0.000 0.000 0.254 208 T C 0.566 175.306 174.700 0.068 0.000 1.094 208 T CA -0.001 62.128 62.100 0.048 0.000 1.088 208 T CB -0.029 68.866 68.868 0.044 0.000 0.934 208 T HN 0.324 nan 8.240 nan 0.000 0.497 209 R N 0.198 120.753 120.500 0.092 0.000 3.989 209 R HA -0.115 4.225 4.340 -0.000 0.000 0.377 209 R C -0.625 175.814 176.300 0.232 0.000 1.158 209 R CA 0.860 57.032 56.100 0.120 0.000 1.035 209 R CB -1.668 28.664 30.300 0.054 0.000 1.557 209 R HN 0.478 nan 8.270 nan 0.000 0.551 210 Q N 0.141 120.064 119.800 0.204 0.000 2.241 210 Q HA 0.468 4.808 4.340 -0.000 0.000 0.262 210 Q C -2.370 173.681 176.000 0.085 0.000 1.014 210 Q CA -2.498 53.413 55.803 0.180 0.000 0.885 210 Q CB 0.784 29.566 28.738 0.073 0.000 1.311 210 Q HN -0.142 nan 8.270 nan 0.000 0.461 211 P HA 0.136 nan 4.420 nan 0.000 0.269 211 P C 0.596 177.771 177.300 -0.208 0.000 1.209 211 P CA 0.118 62.936 63.100 -0.471 0.000 0.776 211 P CB 0.597 32.028 31.700 -0.450 0.000 0.876 212 I N 1.141 121.595 120.570 -0.194 0.000 2.252 212 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 212 I C 0.927 176.994 176.117 -0.082 0.000 1.102 212 I CA 1.086 62.330 61.300 -0.092 0.000 1.385 212 I CB -0.251 37.709 38.000 -0.067 0.000 1.064 212 I HN 0.228 nan 8.210 nan 0.000 0.414 213 L N 0.658 121.818 121.223 -0.106 0.000 2.349 213 L HA 0.218 4.558 4.340 -0.000 0.000 0.275 213 L C 1.489 178.318 176.870 -0.068 0.000 1.115 213 L CA -0.415 54.380 54.840 -0.074 0.000 0.820 213 L CB 1.111 43.126 42.059 -0.073 0.000 1.135 213 L HN 0.078 nan 8.230 nan 0.000 0.445 214 A N 2.630 125.427 122.820 -0.038 0.000 1.933 214 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 214 A C 1.862 179.430 177.584 -0.026 0.000 1.175 214 A CA 1.946 53.968 52.037 -0.026 0.000 0.628 214 A CB -0.569 18.427 19.000 -0.007 0.000 0.814 214 A HN 0.889 nan 8.150 nan 0.000 0.444 215 N N -1.006 117.679 118.700 -0.025 0.000 2.571 215 N HA 0.031 4.771 4.740 -0.000 0.000 0.189 215 N C 0.821 176.309 175.510 -0.037 0.000 1.154 215 N CA 0.942 53.981 53.050 -0.019 0.000 0.907 215 N CB -0.447 38.035 38.487 -0.009 0.000 0.977 215 N HN 0.563 nan 8.380 nan 0.000 0.449 216 I N -2.918 117.611 120.570 -0.068 0.000 4.713 216 I HA -0.456 3.714 4.170 -0.000 0.000 0.044 216 I C 0.304 176.351 176.117 -0.116 0.000 0.627 216 I CA 1.721 62.953 61.300 -0.113 0.000 0.714 216 I CB -1.778 36.177 38.000 -0.075 0.000 0.668 216 I HN 0.360 nan 8.210 nan 0.000 0.156 217 T N 0.381 114.898 114.554 -0.063 0.000 2.918 217 T HA 0.676 5.026 4.350 -0.000 0.000 0.283 217 T C -0.039 174.642 174.700 -0.031 0.000 1.001 217 T CA 0.159 62.232 62.100 -0.045 0.000 1.041 217 T CB 1.974 70.832 68.868 -0.017 0.000 1.028 217 T HN 0.822 nan 8.240 nan 0.000 0.511 218 G N -0.657 108.131 108.800 -0.021 0.000 2.695 218 G HA2 0.649 4.609 3.960 -0.000 0.000 0.290 218 G HA3 0.649 4.609 3.960 -0.000 0.000 0.290 218 G C -0.388 174.515 174.900 0.004 0.000 1.410 218 G CA -0.719 44.377 45.100 -0.008 0.000 0.844 218 G HN 0.969 nan 8.290 nan 0.000 0.478 219 G N -0.714 108.094 108.800 0.014 0.000 2.353 219 G HA2 0.534 4.494 3.960 -0.000 0.000 0.284 219 G HA3 0.534 4.494 3.960 -0.000 0.000 0.284 219 G C -0.588 174.324 174.900 0.021 0.000 1.172 219 G CA -0.279 44.833 45.100 0.019 0.000 0.854 219 G HN 0.737 nan 8.290 nan 0.000 0.485 220 L N 3.151 124.385 121.223 0.018 0.000 2.276 220 L HA 0.700 5.040 4.340 -0.000 0.000 0.286 220 L C 0.429 177.309 176.870 0.016 0.000 1.061 220 L CA -0.232 54.619 54.840 0.018 0.000 0.807 220 L CB 1.178 43.247 42.059 0.015 0.000 1.177 220 L HN 0.638 nan 8.230 nan 0.000 0.429 221 S N 2.833 118.545 115.700 0.020 0.000 2.685 221 S HA 1.041 5.511 4.470 -0.000 0.000 0.282 221 S C -0.172 174.429 174.600 0.003 0.000 1.159 221 S CA -0.258 57.946 58.200 0.006 0.000 0.833 221 S CB 1.249 64.453 63.200 0.007 0.000 1.151 221 S HN 1.835 nan 8.310 nan 0.000 0.485 222 G N 0.548 109.336 108.800 -0.020 0.000 2.525 222 G HA2 0.066 4.026 3.960 -0.000 0.000 0.685 222 G HA3 0.066 4.026 3.960 -0.000 0.000 0.685 222 G C -2.655 172.233 174.900 -0.021 0.000 1.290 222 G CA -0.269 44.817 45.100 -0.023 0.000 0.915 222 G HN 0.610 nan 8.290 nan 0.000 0.548 223 P HA -0.106 nan 4.420 nan 0.000 0.217 223 P C 2.244 179.538 177.300 -0.010 0.000 1.148 223 P CA 3.062 66.152 63.100 -0.016 0.000 0.834 223 P CB -0.051 31.643 31.700 -0.010 0.000 0.783 224 A N 0.079 122.897 122.820 -0.004 0.000 1.948 224 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 224 A C 2.034 179.617 177.584 -0.003 0.000 1.177 224 A CA 2.006 54.044 52.037 0.000 0.000 0.636 224 A CB -1.616 17.387 19.000 0.006 0.000 0.815 224 A HN 0.421 nan 8.150 nan 0.000 0.449 225 I N -3.963 116.604 120.570 -0.006 0.000 3.728 225 I HA 0.142 4.312 4.170 -0.000 0.000 0.307 225 I C 1.764 177.873 176.117 -0.013 0.000 1.276 225 I CA 0.925 62.220 61.300 -0.007 0.000 1.285 225 I CB -0.122 37.873 38.000 -0.007 0.000 1.038 225 I HN 0.191 nan 8.210 nan 0.000 0.445 226 K N 2.146 122.536 120.400 -0.017 0.000 2.113 226 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 226 K C -0.564 176.025 176.600 -0.019 0.000 1.047 226 K CA 2.034 58.308 56.287 -0.022 0.000 0.928 226 K CB -0.888 31.597 32.500 -0.025 0.000 0.716 226 K HN 0.332 nan 8.250 nan 0.000 0.446 227 P HA -0.115 nan 4.420 nan 0.000 0.218 227 P C 1.308 178.602 177.300 -0.011 0.000 1.149 227 P CA 0.864 63.955 63.100 -0.016 0.000 0.817 227 P CB 0.136 31.827 31.700 -0.014 0.000 0.785 228 V N 0.154 120.064 119.914 -0.007 0.000 2.358 228 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 228 V C 2.459 178.552 176.094 -0.002 0.000 1.047 228 V CA 2.170 64.468 62.300 -0.002 0.000 1.035 228 V CB -1.694 30.128 31.823 -0.000 0.000 0.658 228 V HN 0.093 nan 8.190 nan 0.000 0.452 229 A N 0.055 122.869 122.820 -0.009 0.000 1.877 229 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 229 A C 2.214 179.794 177.584 -0.007 0.000 1.186 229 A CA 1.889 53.918 52.037 -0.012 0.000 0.620 229 A CB -0.620 18.366 19.000 -0.024 0.000 0.822 229 A HN 0.491 nan 8.150 nan 0.000 0.443 230 L N -0.492 120.725 121.223 -0.009 0.000 2.042 230 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 230 L C 2.714 179.601 176.870 0.029 0.000 1.076 230 L CA 1.819 56.658 54.840 -0.001 0.000 0.749 230 L CB -0.527 41.521 42.059 -0.019 0.000 0.893 230 L HN 0.397 nan 8.230 nan 0.000 0.432 231 K N 0.969 121.382 120.400 0.021 0.000 2.002 231 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 231 K C 2.085 178.728 176.600 0.071 0.000 1.048 231 K CA 1.655 57.969 56.287 0.045 0.000 0.930 231 K CB -0.284 32.229 32.500 0.022 0.000 0.714 231 K HN 0.290 nan 8.250 nan 0.000 0.438 232 L N 0.542 121.787 121.223 0.036 0.000 2.056 232 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 232 L C 2.608 179.488 176.870 0.017 0.000 1.078 232 L CA 0.844 55.698 54.840 0.023 0.000 0.749 232 L CB -0.343 41.721 42.059 0.008 0.000 0.901 232 L HN 0.134 nan 8.230 nan 0.000 0.433 233 I N -0.542 120.040 120.570 0.019 0.000 2.179 233 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 233 I C 2.667 178.793 176.117 0.015 0.000 1.088 233 I CA 1.609 62.912 61.300 0.004 0.000 1.357 233 I CB -0.348 37.648 38.000 -0.007 0.000 1.051 233 I HN 0.321 nan 8.210 nan 0.000 0.409 234 H N 0.549 119.602 119.070 -0.029 0.000 2.387 234 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 234 H C 2.229 177.546 175.328 -0.019 0.000 1.090 234 H CA 2.083 58.117 56.048 -0.023 0.000 1.332 234 H CB -0.025 29.724 29.762 -0.021 0.000 1.386 234 H HN 0.340 nan 8.280 nan 0.000 0.516 235 Q N -0.141 119.608 119.800 -0.085 0.000 2.046 235 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 235 Q C 2.274 178.194 176.000 -0.133 0.000 0.975 235 Q CA 1.815 57.546 55.803 -0.121 0.000 0.836 235 Q CB 0.026 28.762 28.738 -0.005 0.000 0.896 235 Q HN 0.437 nan 8.270 nan 0.000 0.428 236 V N 1.038 120.902 119.914 -0.084 0.000 2.427 236 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 236 V C 2.329 178.369 176.094 -0.090 0.000 1.051 236 V CA 1.556 63.813 62.300 -0.071 0.000 1.048 236 V CB -0.898 30.898 31.823 -0.044 0.000 0.666 236 V HN 0.512 nan 8.190 nan 0.000 0.456 237 A N -0.509 122.244 122.820 -0.112 0.000 2.024 237 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 237 A C 2.094 179.605 177.584 -0.123 0.000 1.164 237 A CA 1.446 53.420 52.037 -0.106 0.000 0.643 237 A CB -0.316 18.625 19.000 -0.099 0.000 0.806 237 A HN 0.560 nan 8.150 nan 0.000 0.451 238 Q N -0.104 119.590 119.800 -0.177 0.000 2.378 238 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 238 Q C 0.304 176.250 176.000 -0.090 0.000 0.954 238 Q CA 1.501 57.216 55.803 -0.147 0.000 0.901 238 Q CB -0.255 28.367 28.738 -0.192 0.000 0.981 238 Q HN 1.018 nan 8.270 nan 0.000 0.483 239 D N -1.421 118.931 120.400 -0.080 0.000 2.513 239 D HA 0.149 4.789 4.640 -0.000 0.000 0.222 239 D C 0.268 176.539 176.300 -0.048 0.000 1.210 239 D CA -0.296 53.670 54.000 -0.057 0.000 0.825 239 D CB 0.380 41.149 40.800 -0.051 0.000 1.037 239 D HN -0.037 nan 8.370 nan 0.000 0.506 240 V N -3.082 116.802 119.914 -0.051 0.000 3.001 240 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 240 V C -0.749 175.320 176.094 -0.042 0.000 1.099 240 V CA -0.866 61.407 62.300 -0.045 0.000 0.989 240 V CB 2.478 34.273 31.823 -0.047 0.000 1.040 240 V HN -0.069 nan 8.190 nan 0.000 0.434 241 D N 2.404 122.780 120.400 -0.040 0.000 2.670 241 D HA 0.347 4.987 4.640 -0.000 0.000 0.255 241 D C 0.070 176.346 176.300 -0.040 0.000 1.286 241 D CA 0.400 54.379 54.000 -0.035 0.000 0.830 241 D CB 0.989 41.770 40.800 -0.031 0.000 1.065 241 D HN 0.778 nan 8.370 nan 0.000 0.486 242 I N -2.359 118.183 120.570 -0.048 0.000 2.785 242 I HA 0.581 4.751 4.170 -0.000 0.000 0.302 242 I C -2.724 173.366 176.117 -0.044 0.000 1.069 242 I CA -2.485 58.779 61.300 -0.061 0.000 1.045 242 I CB 2.272 40.215 38.000 -0.095 0.000 1.236 242 I HN -0.362 nan 8.210 nan 0.000 0.429 243 P HA 0.350 nan 4.420 nan 0.000 0.272 243 P C -0.932 176.384 177.300 0.027 0.000 1.230 243 P CA 0.077 63.183 63.100 0.009 0.000 0.788 243 P CB 1.341 33.072 31.700 0.051 0.000 0.949 244 I N 1.585 122.164 120.570 0.014 0.000 2.498 244 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 244 I C 0.195 176.296 176.117 -0.026 0.000 1.032 244 I CA -0.900 60.404 61.300 0.006 0.000 1.073 244 I CB 1.927 39.907 38.000 -0.033 0.000 1.251 244 I HN 0.139 nan 8.210 nan 0.000 0.426 245 I N 5.066 125.630 120.570 -0.009 0.000 2.312 245 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 245 I C 0.716 176.779 176.117 -0.091 0.000 1.008 245 I CA -0.243 61.011 61.300 -0.078 0.000 1.226 245 I CB 1.360 39.300 38.000 -0.099 0.000 1.371 245 I HN 0.643 nan 8.210 nan 0.000 0.468 246 G N 7.733 116.453 108.800 -0.133 0.000 2.377 246 G HA2 0.755 4.715 3.960 -0.000 0.000 0.299 246 G HA3 0.755 4.715 3.960 -0.000 0.000 0.299 246 G C -0.542 174.295 174.900 -0.105 0.000 1.150 246 G CA -0.538 44.494 45.100 -0.113 0.000 0.847 246 G HN 0.663 nan 8.290 nan 0.000 0.501 247 M N 0.507 120.058 119.600 -0.082 0.000 2.682 247 M HA 0.760 5.240 4.480 -0.000 0.000 0.272 247 M C -0.452 175.810 176.300 -0.064 0.000 1.232 247 M CA -0.687 54.564 55.300 -0.082 0.000 0.849 247 M CB 2.249 34.795 32.600 -0.091 0.000 1.695 247 M HN 1.763 nan 8.290 nan 0.000 0.481 248 G N 0.173 108.933 108.800 -0.066 0.000 2.648 248 G HA2 0.465 4.425 3.960 -0.000 0.000 0.317 248 G HA3 0.465 4.425 3.960 -0.000 0.000 0.317 248 G C 0.330 175.199 174.900 -0.050 0.000 1.216 248 G CA -0.057 45.012 45.100 -0.052 0.000 1.210 248 G HN 2.197 nan 8.290 nan 0.000 0.583 249 G N -0.702 108.064 108.800 -0.057 0.000 2.153 249 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.252 249 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.252 249 G C 0.632 175.500 174.900 -0.053 0.000 0.994 249 G CA 0.594 45.664 45.100 -0.050 0.000 0.698 249 G HN 1.820 nan 8.290 nan 0.000 0.521 250 V N 0.175 120.049 119.914 -0.066 0.000 2.479 250 V HA 0.507 4.627 4.120 -0.000 0.000 0.281 250 V C 1.202 177.257 176.094 -0.065 0.000 1.031 250 V CA 1.125 63.389 62.300 -0.061 0.000 1.038 250 V CB 1.165 32.947 31.823 -0.069 0.000 0.981 250 V HN 1.045 nan 8.190 nan 0.000 0.478 251 A N 4.456 127.249 122.820 -0.045 0.000 2.498 251 A HA 0.431 4.751 4.320 -0.000 0.000 0.238 251 A C 0.453 178.021 177.584 -0.026 0.000 1.225 251 A CA 0.196 52.209 52.037 -0.040 0.000 0.978 251 A CB 0.035 19.018 19.000 -0.028 0.000 1.142 251 A HN 0.905 nan 8.150 nan 0.000 0.552 252 N N -3.044 115.644 118.700 -0.020 0.000 3.106 252 N HA 0.513 5.253 4.740 -0.000 0.000 0.253 252 N C 0.510 176.019 175.510 -0.002 0.000 1.506 252 N CA 0.009 53.055 53.050 -0.008 0.000 0.876 252 N CB 0.521 39.010 38.487 0.003 0.000 1.452 252 N HN 0.046 nan 8.380 nan 0.000 0.542 253 A N -0.650 122.175 122.820 0.008 0.000 1.969 253 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 253 A C 1.744 179.347 177.584 0.030 0.000 1.169 253 A CA 1.562 53.610 52.037 0.019 0.000 0.635 253 A CB -0.873 18.140 19.000 0.022 0.000 0.810 253 A HN 0.663 nan 8.150 nan 0.000 0.445 254 Q N 0.264 120.082 119.800 0.029 0.000 2.084 254 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 254 Q C 1.506 177.504 176.000 -0.004 0.000 0.978 254 Q CA 1.792 57.606 55.803 0.018 0.000 0.844 254 Q CB -0.220 28.531 28.738 0.021 0.000 0.898 254 Q HN 0.610 nan 8.270 nan 0.000 0.426 255 D N -0.650 119.749 120.400 -0.002 0.000 2.144 255 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 255 D C 1.844 178.149 176.300 0.009 0.000 0.984 255 D CA 0.882 54.877 54.000 -0.009 0.000 0.834 255 D CB -0.099 40.691 40.800 -0.018 0.000 0.955 255 D HN 0.076 nan 8.370 nan 0.000 0.465 256 V N 1.231 121.165 119.914 0.032 0.000 2.295 256 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 256 V C 2.656 178.866 176.094 0.194 0.000 1.049 256 V CA 1.117 63.472 62.300 0.091 0.000 1.024 256 V CB -0.442 31.441 31.823 0.099 0.000 0.648 256 V HN 0.222 nan 8.190 nan 0.000 0.447 257 L N -0.328 120.968 121.223 0.121 0.000 2.131 257 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 257 L C 2.566 179.485 176.870 0.082 0.000 1.092 257 L CA 1.778 56.682 54.840 0.107 0.000 0.759 257 L CB -0.571 41.482 42.059 -0.009 0.000 0.903 257 L HN 0.454 nan 8.230 nan 0.000 0.435 258 E N -0.041 120.169 120.200 0.016 0.000 2.072 258 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 258 E C 2.390 178.995 176.600 0.008 0.000 0.985 258 E CA 0.960 57.351 56.400 -0.015 0.000 0.801 258 E CB 0.129 29.806 29.700 -0.038 0.000 0.750 258 E HN 0.303 nan 8.360 nan 0.000 0.452 259 M N -0.311 119.293 119.600 0.007 0.000 2.149 259 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 259 M C 1.905 178.150 176.300 -0.091 0.000 1.064 259 M CA 1.518 56.782 55.300 -0.059 0.000 1.102 259 M CB -0.888 31.643 32.600 -0.114 0.000 1.369 259 M HN 0.245 nan 8.290 nan 0.000 0.408 260 Y N -0.204 120.081 120.300 -0.024 0.000 2.242 260 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 260 Y C 2.420 178.314 175.900 -0.011 0.000 1.137 260 Y CA 1.157 59.248 58.100 -0.015 0.000 1.181 260 Y CB -0.335 38.115 38.460 -0.018 0.000 0.989 260 Y HN 0.135 nan 8.280 nan 0.000 0.527 261 M N -0.874 118.798 119.600 0.120 0.000 2.279 261 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 261 M C 2.221 178.555 176.300 0.055 0.000 1.062 261 M CA 1.335 56.671 55.300 0.059 0.000 1.099 261 M CB -1.512 31.089 32.600 0.002 0.000 1.394 261 M HN 0.288 nan 8.290 nan 0.000 0.426 262 A N -0.954 121.891 122.820 0.042 0.000 2.123 262 A HA 0.394 4.714 4.320 -0.000 0.000 0.214 262 A C 1.792 179.422 177.584 0.076 0.000 1.152 262 A CA 1.287 53.369 52.037 0.075 0.000 0.728 262 A CB -0.379 18.645 19.000 0.039 0.000 0.814 262 A HN 0.599 nan 8.150 nan 0.000 0.464 263 G N -2.655 106.158 108.800 0.022 0.000 2.227 263 G HA2 0.247 4.207 3.960 -0.000 0.000 0.168 263 G HA3 0.247 4.207 3.960 -0.000 0.000 0.168 263 G C 0.335 175.191 174.900 -0.074 0.000 1.006 263 G CA 0.038 45.134 45.100 -0.006 0.000 0.684 263 G HN 1.314 nan 8.290 nan 0.000 0.489 264 A N 0.256 122.974 122.820 -0.170 0.000 2.386 264 A HA 0.784 5.104 4.320 -0.000 0.000 0.248 264 A C 1.342 178.658 177.584 -0.446 0.000 1.082 264 A CA 1.108 52.967 52.037 -0.296 0.000 0.789 264 A CB 0.823 19.595 19.000 -0.380 0.000 1.025 264 A HN 0.756 nan 8.150 nan 0.000 0.490 265 S N -0.354 115.159 115.700 -0.311 0.000 2.514 265 S HA 0.491 4.961 4.470 -0.000 0.000 0.223 265 S C 0.643 175.146 174.600 -0.162 0.000 1.046 265 S CA 0.600 58.704 58.200 -0.160 0.000 0.914 265 S CB 0.190 63.389 63.200 -0.003 0.000 0.807 265 S HN 1.263 nan 8.310 nan 0.000 0.497 266 A N 0.622 123.295 122.820 -0.245 0.000 2.569 266 A HA 0.792 5.112 4.320 -0.000 0.000 0.290 266 A C -1.601 175.862 177.584 -0.201 0.000 1.136 266 A CA -0.529 51.431 52.037 -0.128 0.000 0.710 266 A CB 1.365 20.328 19.000 -0.062 0.000 1.303 266 A HN 0.067 nan 8.150 nan 0.000 0.413 267 V N 0.564 120.409 119.914 -0.114 0.000 2.569 267 V HA 0.669 4.789 4.120 -0.000 0.000 0.301 267 V C 0.314 176.341 176.094 -0.113 0.000 1.044 267 V CA -0.253 61.976 62.300 -0.118 0.000 0.874 267 V CB 1.291 33.070 31.823 -0.074 0.000 1.002 267 V HN 1.472 nan 8.190 nan 0.000 0.424 268 A N 4.400 127.142 122.820 -0.129 0.000 2.304 268 A HA 0.865 5.185 4.320 -0.000 0.000 0.301 268 A C -0.588 176.906 177.584 -0.151 0.000 1.132 268 A CA -0.484 51.462 52.037 -0.151 0.000 0.819 268 A CB 1.288 20.198 19.000 -0.151 0.000 1.094 268 A HN 0.790 nan 8.150 nan 0.000 0.492 269 V N 2.486 122.287 119.914 -0.188 0.000 2.409 269 V HA 0.551 4.671 4.120 -0.000 0.000 0.290 269 V C 0.875 176.821 176.094 -0.247 0.000 1.017 269 V CA 0.263 62.447 62.300 -0.195 0.000 0.841 269 V CB 0.921 32.631 31.823 -0.188 0.000 1.003 269 V HN 1.184 nan 8.190 nan 0.000 0.426 270 G N 2.528 111.180 108.800 -0.245 0.000 2.543 270 G HA2 0.055 4.015 3.960 -0.000 0.000 0.221 270 G HA3 0.055 4.015 3.960 -0.000 0.000 0.221 270 G C 1.277 175.853 174.900 -0.540 0.000 1.902 270 G CA 1.026 45.934 45.100 -0.321 0.000 0.838 270 G HN 0.501 nan 8.290 nan 0.000 0.650 271 T N 2.202 116.456 114.554 -0.501 0.000 2.714 271 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 271 T C 2.599 176.991 174.700 -0.513 0.000 1.036 271 T CA 2.015 63.743 62.100 -0.619 0.000 1.148 271 T CB -0.510 68.240 68.868 -0.197 0.000 0.856 271 T HN 0.448 nan 8.240 nan 0.000 0.462 272 A N 2.073 124.708 122.820 -0.308 0.000 2.024 272 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 272 A C 2.222 179.699 177.584 -0.179 0.000 1.164 272 A CA 1.384 53.312 52.037 -0.182 0.000 0.643 272 A CB -0.535 18.387 19.000 -0.129 0.000 0.806 272 A HN 0.492 nan 8.150 nan 0.000 0.451 273 N N -0.512 118.001 118.700 -0.313 0.000 2.223 273 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 273 N C 1.242 176.775 175.510 0.039 0.000 1.016 273 N CA 1.440 54.361 53.050 -0.216 0.000 0.863 273 N CB -0.428 37.840 38.487 -0.366 0.000 0.983 273 N HN 0.501 nan 8.380 nan 0.000 0.429 274 F N 1.304 121.274 119.950 0.034 0.000 2.234 274 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 274 F C 2.472 178.284 175.800 0.021 0.000 1.087 274 F CA 0.078 58.106 58.000 0.048 0.000 1.340 274 F CB -1.167 37.850 39.000 0.029 0.000 1.031 274 F HN -0.011 nan 8.300 nan 0.000 0.500 275 A N -1.305 121.620 122.820 0.175 0.000 1.898 275 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 275 A C 0.468 178.103 177.584 0.086 0.000 1.183 275 A CA 1.452 53.554 52.037 0.109 0.000 0.622 275 A CB -0.321 18.721 19.000 0.070 0.000 0.824 275 A HN 0.215 nan 8.150 nan 0.000 0.444 276 D N -2.127 118.313 120.400 0.067 0.000 2.402 276 D HA 0.387 5.027 4.640 -0.000 0.000 0.252 276 D C -2.428 173.889 176.300 0.029 0.000 1.294 276 D CA -2.010 52.036 54.000 0.077 0.000 0.948 276 D CB 1.525 42.381 40.800 0.093 0.000 1.202 276 D HN -0.122 nan 8.370 nan 0.000 0.561 277 P HA -0.075 nan 4.420 nan 0.000 0.218 277 P C 0.646 177.818 177.300 -0.213 0.000 1.146 277 P CA 0.981 63.951 63.100 -0.218 0.000 0.813 277 P CB 0.012 31.264 31.700 -0.747 0.000 0.778 278 F N -2.386 117.658 119.950 0.157 0.000 2.660 278 F HA 0.116 4.643 4.527 -0.000 0.000 0.302 278 F C 2.051 177.817 175.800 -0.056 0.000 1.103 278 F CA -0.145 57.892 58.000 0.060 0.000 1.340 278 F CB -1.100 37.940 39.000 0.066 0.000 1.048 278 F HN -0.238 nan 8.300 nan 0.000 0.551 279 V N -0.489 119.469 119.914 0.075 0.000 2.332 279 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 279 V C 2.140 178.203 176.094 -0.051 0.000 1.055 279 V CA 2.403 64.709 62.300 0.010 0.000 1.038 279 V CB -0.414 31.393 31.823 -0.026 0.000 0.651 279 V HN 0.573 nan 8.190 nan 0.000 0.450 280 C N 0.810 120.054 119.300 -0.095 0.000 2.436 280 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 280 C C 0.601 175.492 174.990 -0.165 0.000 1.241 280 C CA 1.514 60.452 59.018 -0.134 0.000 1.721 280 C CB -2.033 25.623 27.740 -0.140 0.000 2.043 280 C HN 0.613 nan 8.230 nan 0.000 0.472 281 P HA -0.121 nan 4.420 nan 0.000 0.218 281 P C 1.088 178.316 177.300 -0.120 0.000 1.149 281 P CA 1.581 64.529 63.100 -0.252 0.000 0.817 281 P CB -0.223 31.209 31.700 -0.448 0.000 0.785 282 K N -0.258 120.095 120.400 -0.078 0.000 2.057 282 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 282 K C 2.348 178.927 176.600 -0.035 0.000 1.049 282 K CA 1.125 57.390 56.287 -0.036 0.000 0.931 282 K CB -0.528 31.973 32.500 0.002 0.000 0.714 282 K HN 0.147 nan 8.250 nan 0.000 0.440 283 I N 1.085 121.630 120.570 -0.041 0.000 2.179 283 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 283 I C 2.273 178.372 176.117 -0.030 0.000 1.088 283 I CA 1.346 62.628 61.300 -0.031 0.000 1.357 283 I CB -0.278 37.699 38.000 -0.038 0.000 1.051 283 I HN 0.127 nan 8.210 nan 0.000 0.409 284 I N 0.627 121.170 120.570 -0.044 0.000 2.163 284 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 284 I C 2.088 178.188 176.117 -0.029 0.000 1.085 284 I CA 1.471 62.750 61.300 -0.036 0.000 1.347 284 I CB -0.495 37.478 38.000 -0.043 0.000 1.044 284 I HN 0.252 nan 8.210 nan 0.000 0.408 285 D N 0.595 120.975 120.400 -0.033 0.000 2.144 285 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 285 D C 2.100 178.387 176.300 -0.020 0.000 0.984 285 D CA 1.233 55.218 54.000 -0.026 0.000 0.834 285 D CB -0.132 40.650 40.800 -0.030 0.000 0.955 285 D HN 0.155 nan 8.370 nan 0.000 0.465 286 K N 0.649 121.039 120.400 -0.018 0.000 2.228 286 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 286 K C 2.113 178.709 176.600 -0.006 0.000 1.051 286 K CA 0.275 56.556 56.287 -0.010 0.000 0.960 286 K CB -0.335 32.163 32.500 -0.004 0.000 0.743 286 K HN 0.062 nan 8.250 nan 0.000 0.458 287 L N 0.825 122.043 121.223 -0.009 0.000 1.997 287 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 287 L C -0.784 176.078 176.870 -0.014 0.000 1.074 287 L CA 1.788 56.623 54.840 -0.009 0.000 0.763 287 L CB -1.269 40.778 42.059 -0.021 0.000 0.890 287 L HN 0.195 nan 8.230 nan 0.000 0.434 288 P HA -0.227 nan 4.420 nan 0.000 0.215 288 P C 1.277 178.563 177.300 -0.023 0.000 1.157 288 P CA 1.706 64.792 63.100 -0.024 0.000 0.874 288 P CB -0.105 31.581 31.700 -0.023 0.000 0.790 289 E N -0.799 119.388 120.200 -0.022 0.000 2.106 289 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 289 E C 1.904 178.480 176.600 -0.038 0.000 0.984 289 E CA 0.836 57.217 56.400 -0.032 0.000 0.806 289 E CB -1.188 28.494 29.700 -0.030 0.000 0.750 289 E HN 0.107 nan 8.360 nan 0.000 0.458 290 L N 0.712 121.931 121.223 -0.007 0.000 2.056 290 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 290 L C 2.478 179.384 176.870 0.060 0.000 1.078 290 L CA 1.646 56.506 54.840 0.034 0.000 0.749 290 L CB -0.281 41.838 42.059 0.100 0.000 0.901 290 L HN 0.167 nan 8.230 nan 0.000 0.433 291 M N -1.129 118.495 119.600 0.039 0.000 2.159 291 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 291 M C 1.745 178.044 176.300 -0.000 0.000 1.063 291 M CA 1.502 56.823 55.300 0.035 0.000 1.110 291 M CB -0.504 32.086 32.600 -0.016 0.000 1.374 291 M HN 0.183 nan 8.290 nan 0.000 0.411 292 D N 0.147 120.524 120.400 -0.037 0.000 2.104 292 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 292 D C 1.897 178.133 176.300 -0.106 0.000 0.994 292 D CA 1.372 55.337 54.000 -0.058 0.000 0.830 292 D CB -0.421 40.344 40.800 -0.059 0.000 0.959 292 D HN 0.465 nan 8.370 nan 0.000 0.452 293 Q N -0.612 119.073 119.800 -0.191 0.000 2.096 293 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 293 Q C 0.990 176.716 176.000 -0.457 0.000 0.982 293 Q CA 1.287 56.864 55.803 -0.377 0.000 0.850 293 Q CB -0.087 28.302 28.738 -0.583 0.000 0.901 293 Q HN 0.342 nan 8.270 nan 0.000 0.422 294 Y N 0.150 120.438 120.300 -0.021 0.000 2.537 294 Y HA 0.282 4.832 4.550 -0.000 0.000 0.303 294 Y C -0.076 175.810 175.900 -0.022 0.000 1.176 294 Y CA 0.121 58.209 58.100 -0.020 0.000 1.273 294 Y CB 0.122 38.570 38.460 -0.020 0.000 1.110 294 Y HN 0.091 nan 8.280 nan 0.000 0.518 295 R N -0.061 120.463 120.500 0.040 0.000 3.525 295 R HA -0.196 4.143 4.340 -0.000 0.000 0.276 295 R C -0.916 175.400 176.300 0.027 0.000 1.116 295 R CA 0.545 56.660 56.100 0.025 0.000 0.745 295 R CB -2.418 27.901 30.300 0.030 0.000 1.185 295 R HN 0.319 nan 8.270 nan 0.000 0.454 296 I N 0.438 121.024 120.570 0.026 0.000 2.307 296 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 296 I C 1.492 177.597 176.117 -0.021 0.000 1.021 296 I CA -0.314 60.986 61.300 -0.000 0.000 1.224 296 I CB 1.395 39.389 38.000 -0.011 0.000 1.376 296 I HN 0.152 nan 8.210 nan 0.000 0.470 297 E N 3.318 123.506 120.200 -0.021 0.000 2.072 297 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 297 E C 0.321 176.900 176.600 -0.035 0.000 0.985 297 E CA 0.937 57.323 56.400 -0.024 0.000 0.801 297 E CB 0.228 29.918 29.700 -0.016 0.000 0.750 297 E HN 0.751 nan 8.360 nan 0.000 0.452 298 S N -1.789 113.882 115.700 -0.048 0.000 2.567 298 S HA 0.254 4.724 4.470 -0.000 0.000 0.270 298 S C 0.347 174.886 174.600 -0.103 0.000 1.152 298 S CA -0.859 57.303 58.200 -0.064 0.000 0.835 298 S CB 0.670 63.847 63.200 -0.039 0.000 1.115 298 S HN 0.049 nan 8.310 nan 0.000 0.459 299 L N 0.878 122.013 121.223 -0.146 0.000 2.141 299 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 299 L C 2.577 179.392 176.870 -0.092 0.000 1.094 299 L CA 1.132 55.821 54.840 -0.252 0.000 0.763 299 L CB -0.509 41.355 42.059 -0.325 0.000 0.908 299 L HN 0.738 nan 8.230 nan 0.000 0.437 300 E N -0.256 119.928 120.200 -0.027 0.000 2.077 300 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 300 E C 2.356 178.965 176.600 0.014 0.000 0.989 300 E CA 1.503 57.913 56.400 0.018 0.000 0.800 300 E CB -0.148 29.560 29.700 0.014 0.000 0.746 300 E HN 0.311 nan 8.360 nan 0.000 0.452 301 S N 0.632 116.327 115.700 -0.008 0.000 2.355 301 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 301 S C 2.018 176.620 174.600 0.003 0.000 1.031 301 S CA 0.855 59.053 58.200 -0.003 0.000 0.993 301 S CB -0.189 63.004 63.200 -0.012 0.000 0.859 301 S HN 0.154 nan 8.310 nan 0.000 0.453 302 L N 1.973 123.184 121.223 -0.019 0.000 2.012 302 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 302 L C 2.116 179.024 176.870 0.064 0.000 1.073 302 L CA 1.806 56.644 54.840 -0.004 0.000 0.748 302 L CB -0.778 41.230 42.059 -0.085 0.000 0.891 302 L HN 0.439 nan 8.230 nan 0.000 0.431 303 I N -0.841 119.793 120.570 0.107 0.000 2.194 303 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 303 I C 2.518 178.683 176.117 0.079 0.000 1.093 303 I CA 1.582 62.969 61.300 0.146 0.000 1.355 303 I CB -0.326 37.769 38.000 0.158 0.000 1.046 303 I HN 0.432 nan 8.210 nan 0.000 0.413 304 Q N 1.162 120.994 119.800 0.054 0.000 2.083 304 Q HA -0.179 4.161 4.340 -0.000 0.000 0.198 304 Q C 1.931 177.950 176.000 0.031 0.000 0.969 304 Q CA 1.616 57.440 55.803 0.035 0.000 0.838 304 Q CB -0.071 28.683 28.738 0.025 0.000 0.900 304 Q HN 0.479 nan 8.270 nan 0.000 0.436 305 E N -0.808 119.411 120.200 0.031 0.000 2.051 305 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 305 E C 1.976 178.596 176.600 0.034 0.000 0.991 305 E CA 1.460 57.876 56.400 0.027 0.000 0.799 305 E CB -0.032 29.681 29.700 0.023 0.000 0.748 305 E HN 0.185 nan 8.360 nan 0.000 0.449 306 V N 1.766 121.708 119.914 0.047 0.000 2.407 306 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 306 V C 2.379 178.498 176.094 0.042 0.000 1.055 306 V CA 1.741 64.073 62.300 0.053 0.000 1.049 306 V CB -0.412 31.457 31.823 0.076 0.000 0.662 306 V HN 0.201 nan 8.190 nan 0.000 0.455 307 K N 0.518 120.940 120.400 0.037 0.000 2.148 307 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 307 K C 2.109 178.719 176.600 0.016 0.000 1.050 307 K CA 1.731 58.032 56.287 0.022 0.000 0.942 307 K CB 0.036 32.548 32.500 0.020 0.000 0.724 307 K HN 0.795 nan 8.250 nan 0.000 0.446 308 E N -1.459 118.752 120.200 0.018 0.000 2.276 308 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 308 E C 1.061 177.671 176.600 0.016 0.000 0.983 308 E CA 0.580 56.988 56.400 0.014 0.000 0.861 308 E CB 0.209 29.917 29.700 0.013 0.000 0.817 308 E HN 0.207 nan 8.360 nan 0.000 0.485 309 G N 1.974 110.787 108.800 0.021 0.000 3.882 309 G HA2 0.077 4.037 3.960 -0.000 0.000 0.283 309 G HA3 0.077 4.037 3.960 -0.000 0.000 0.283 309 G C -0.388 174.531 174.900 0.031 0.000 1.283 309 G CA -0.677 44.437 45.100 0.023 0.000 1.402 309 G HN -0.017 nan 8.290 nan 0.000 0.618 310 K N 1.352 121.769 120.400 0.029 0.000 2.178 310 K HA 0.039 4.359 4.320 -0.000 0.000 0.256 310 K C 0.358 176.993 176.600 0.058 0.000 1.258 310 K CA 0.836 57.147 56.287 0.040 0.000 1.273 310 K CB -0.072 32.439 32.500 0.018 0.000 0.834 310 K HN 0.476 nan 8.250 nan 0.000 0.447 311 K N 0.000 120.446 120.400 0.077 0.000 2.780 311 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 311 K CA 0.000 56.327 56.287 0.066 0.000 0.838 311 K CB 0.000 32.521 32.500 0.036 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543