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 1ua7_1_A DATA FIRST_RESID 4 DATA SEQUENCE PSIKSGTILH AWNWSFNTLK HNMKDIHDAG YTAIQTSPIN QVKEGNQGDK DATA SEQUENCE SMSNWYWLYQ PTSYQIGNRY LGTEQEFKEM CAAAEEYGIK VIVDAVINHT DATA SEQUENCE TFDYAAISNE VKSIPNWTHG NTQIKNWSDR WDVTQNSLLG LYDWNTQNTQ DATA SEQUENCE VQSYLKRFLE RALNDGADGF RFDAAKHIEL PDDGSYGSQF WPNITNTSAE DATA SEQUENCE FQYGEILQDS ASRDAAYANY MDVTASNYGH SIRSALKNRN LGVSNISHYA DATA SEQUENCE SDVSADKLVT WVESHDTYAN DDEESTWMSD DDIRLGWAVI ASRSGSTPLF DATA SEQUENCE FSRPEGGGNG VRFPGKSQIG DRGSALFEDQ AITAVNRFHN VMAGQPEELS DATA SEQUENCE NPQGNNQIFM NQRGSHGVVL ANAGSSSVSI NTATKLPDGR YDNKAGAGSF DATA SEQUENCE QVNDGKLTGT INARSVAVLY PD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.295 177.300 -0.008 0.000 1.155 4 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 4 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 5 S N -0.956 114.731 115.700 -0.021 0.000 2.661 5 S HA 0.426 4.896 4.470 -0.001 0.000 0.265 5 S C 1.457 176.013 174.600 -0.074 0.000 1.225 5 S CA -0.687 57.495 58.200 -0.031 0.000 0.986 5 S CB 0.293 63.477 63.200 -0.027 0.000 1.008 5 S HN 0.394 nan 8.310 nan 0.000 0.565 6 I N 0.180 120.680 120.570 -0.117 0.000 2.286 6 I HA -0.077 4.093 4.170 -0.001 0.000 0.245 6 I C 2.547 178.401 176.117 -0.438 0.000 1.104 6 I CA 1.312 62.471 61.300 -0.236 0.000 1.397 6 I CB -0.442 37.408 38.000 -0.250 0.000 1.072 6 I HN 0.638 nan 8.210 nan 0.000 0.417 7 K N 1.366 121.479 120.400 -0.477 0.000 2.209 7 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 7 K C 1.908 178.389 176.600 -0.198 0.000 1.048 7 K CA 1.560 57.575 56.287 -0.453 0.000 0.940 7 K CB -0.209 32.185 32.500 -0.175 0.000 0.729 7 K HN 0.162 nan 8.250 nan 0.000 0.451 8 S N -0.665 114.967 115.700 -0.114 0.000 2.470 8 S HA 0.186 4.655 4.470 -0.001 0.000 0.225 8 S C 1.001 175.665 174.600 0.107 0.000 1.006 8 S CA 0.319 58.507 58.200 -0.020 0.000 0.934 8 S CB 0.279 63.458 63.200 -0.034 0.000 0.778 8 S HN 0.524 nan 8.310 nan 0.000 0.517 9 G N 1.328 110.136 108.800 0.013 0.000 2.736 9 G HA2 0.529 4.488 3.960 -0.001 0.000 0.229 9 G HA3 0.529 4.488 3.960 -0.001 0.000 0.229 9 G C -0.295 174.496 174.900 -0.183 0.000 1.380 9 G CA -0.267 44.830 45.100 -0.006 0.000 1.040 9 G HN 0.326 nan 8.290 nan 0.000 0.568 10 T N -2.143 112.322 114.554 -0.149 0.000 2.940 10 T HA 0.715 5.064 4.350 -0.001 0.000 0.288 10 T C -0.373 174.454 174.700 0.212 0.000 1.033 10 T CA -0.633 61.467 62.100 -0.000 0.000 1.033 10 T CB 1.543 70.510 68.868 0.165 0.000 1.079 10 T HN 0.323 nan 8.240 nan 0.000 0.496 11 I N 2.140 122.880 120.570 0.283 0.000 2.433 11 I HA 0.397 4.567 4.170 -0.001 0.000 0.292 11 I C -0.900 175.316 176.117 0.165 0.000 1.001 11 I CA -1.314 60.107 61.300 0.201 0.000 1.119 11 I CB 1.976 40.056 38.000 0.133 0.000 1.289 11 I HN 0.511 nan 8.210 nan 0.000 0.438 12 L N 6.528 127.655 121.223 -0.159 0.000 2.257 12 L HA 0.301 4.641 4.340 -0.001 0.000 0.290 12 L C -0.087 176.650 176.870 -0.222 0.000 1.044 12 L CA 0.080 54.620 54.840 -0.499 0.000 0.810 12 L CB 0.322 41.668 42.059 -1.188 0.000 1.193 12 L HN 0.522 nan 8.230 nan 0.000 0.425 13 H N 5.221 124.187 119.070 -0.174 0.000 3.067 13 H HA 0.328 4.883 4.556 -0.001 0.000 0.265 13 H C 0.138 175.246 175.328 -0.367 0.000 1.234 13 H CA -0.220 55.766 56.048 -0.104 0.000 1.452 13 H CB 0.831 30.664 29.762 0.118 0.000 1.527 13 H HN 0.905 nan 8.280 nan 0.000 0.486 14 A N 5.937 128.406 122.820 -0.585 0.000 2.958 14 A HA -0.081 4.238 4.320 -0.001 0.000 0.247 14 A C 0.034 177.169 177.584 -0.749 0.000 1.679 14 A CA -0.609 50.614 52.037 -1.356 0.000 1.345 14 A CB -1.123 17.142 19.000 -1.225 0.000 1.013 14 A HN 0.822 nan 8.150 nan 0.000 0.641 15 W N 1.783 122.595 121.300 -0.813 0.000 2.534 15 W HA -0.015 4.645 4.660 -0.000 0.000 0.340 15 W C 0.258 176.759 176.519 -0.031 0.000 1.352 15 W CA 1.369 58.411 57.345 -0.505 0.000 1.305 15 W CB -0.347 28.797 29.460 -0.527 0.000 1.299 15 W HN 0.748 nan 8.180 nan 0.000 0.572 16 N N 2.197 120.677 118.700 -0.366 0.000 2.900 16 N HA -0.249 4.490 4.740 -0.001 0.000 0.240 16 N C -0.800 174.688 175.510 -0.036 0.000 0.953 16 N CA 1.609 54.447 53.050 -0.353 0.000 0.950 16 N CB -1.842 36.253 38.487 -0.654 0.000 1.102 16 N HN 0.473 nan 8.380 nan 0.000 0.593 17 W N 2.981 124.138 121.300 -0.237 0.000 2.368 17 W HA 0.322 4.981 4.660 -0.002 0.000 0.316 17 W C 1.327 177.742 176.519 -0.174 0.000 1.375 17 W CA -0.696 56.541 57.345 -0.181 0.000 1.261 17 W CB -0.028 29.341 29.460 -0.151 0.000 1.298 17 W HN 0.095 nan 8.180 nan 0.000 0.539 18 S N 2.301 117.997 115.700 -0.007 0.000 2.596 18 S HA 0.100 4.570 4.470 -0.001 0.000 0.260 18 S C 0.938 175.538 174.600 0.001 0.000 1.336 18 S CA -0.297 57.819 58.200 -0.140 0.000 0.993 18 S CB 0.539 63.655 63.200 -0.141 0.000 0.923 18 S HN 0.298 nan 8.310 nan 0.000 0.567 19 F N 1.258 121.250 119.950 0.071 0.000 2.134 19 F HA -0.019 4.508 4.527 0.000 0.000 0.299 19 F C 2.391 178.192 175.800 0.001 0.000 1.097 19 F CA 1.009 59.062 58.000 0.087 0.000 1.264 19 F CB -1.463 37.615 39.000 0.131 0.000 1.001 19 F HN 0.501 nan 8.300 nan 0.000 0.479 20 N N -0.373 118.385 118.700 0.097 0.000 2.244 20 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 20 N C 1.846 177.192 175.510 -0.274 0.000 1.016 20 N CA 1.618 54.581 53.050 -0.146 0.000 0.866 20 N CB -0.847 37.527 38.487 -0.189 0.000 0.980 20 N HN 0.235 nan 8.380 nan 0.000 0.430 21 T N 1.765 116.255 114.554 -0.107 0.000 2.777 21 T HA 0.029 4.379 4.350 -0.001 0.000 0.266 21 T C 2.169 176.905 174.700 0.061 0.000 1.040 21 T CA 0.533 62.585 62.100 -0.080 0.000 1.141 21 T CB -0.184 68.615 68.868 -0.114 0.000 0.868 21 T HN 0.110 nan 8.240 nan 0.000 0.444 22 L N 0.799 122.133 121.223 0.185 0.000 1.989 22 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 22 L C 2.703 179.678 176.870 0.175 0.000 1.071 22 L CA 1.564 56.561 54.840 0.261 0.000 0.749 22 L CB -0.464 41.746 42.059 0.251 0.000 0.890 22 L HN 0.209 nan 8.230 nan 0.000 0.431 23 K N -0.536 119.933 120.400 0.115 0.000 2.074 23 K HA -0.240 4.080 4.320 -0.001 0.000 0.209 23 K C 1.974 178.714 176.600 0.234 0.000 1.048 23 K CA 1.806 58.171 56.287 0.129 0.000 0.926 23 K CB -0.181 32.364 32.500 0.075 0.000 0.713 23 K HN 0.510 nan 8.250 nan 0.000 0.444 24 H N -1.004 118.118 119.070 0.088 0.000 2.462 24 H HA 0.051 4.606 4.556 -0.001 0.000 0.292 24 H C 0.976 176.346 175.328 0.069 0.000 1.049 24 H CA 0.480 56.568 56.048 0.066 0.000 1.334 24 H CB 0.279 30.063 29.762 0.037 0.000 1.404 24 H HN 0.271 nan 8.280 nan 0.000 0.544 25 N N 0.362 119.190 118.700 0.214 0.000 2.235 25 N HA -0.019 4.720 4.740 -0.001 0.000 0.209 25 N C 1.202 176.818 175.510 0.178 0.000 1.122 25 N CA 0.008 53.173 53.050 0.191 0.000 0.845 25 N CB 0.521 39.129 38.487 0.202 0.000 1.004 25 N HN 0.250 nan 8.380 nan 0.000 0.499 26 M N 1.543 121.224 119.600 0.135 0.000 2.108 26 M HA -0.123 4.357 4.480 -0.001 0.000 0.261 26 M C 2.078 178.291 176.300 -0.145 0.000 1.066 26 M CA 1.629 56.971 55.300 0.070 0.000 1.107 26 M CB -0.217 32.464 32.600 0.135 0.000 1.356 26 M HN -0.044 nan 8.290 nan 0.000 0.406 27 K N -0.546 119.680 120.400 -0.290 0.000 2.057 27 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 27 K C 1.381 177.864 176.600 -0.196 0.000 1.049 27 K CA 1.772 57.685 56.287 -0.623 0.000 0.931 27 K CB -0.243 32.043 32.500 -0.356 0.000 0.714 27 K HN 0.315 nan 8.250 nan 0.000 0.440 28 D N 0.857 121.260 120.400 0.005 0.000 2.144 28 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 28 D C 1.957 178.396 176.300 0.232 0.000 0.978 28 D CA 0.912 54.985 54.000 0.122 0.000 0.833 28 D CB -0.105 40.824 40.800 0.214 0.000 0.961 28 D HN 0.282 nan 8.370 nan 0.000 0.470 29 I N 0.669 121.418 120.570 0.299 0.000 2.179 29 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 29 I C 2.528 178.820 176.117 0.292 0.000 1.088 29 I CA 1.101 62.630 61.300 0.381 0.000 1.357 29 I CB -0.369 37.762 38.000 0.218 0.000 1.051 29 I HN 0.177 nan 8.210 nan 0.000 0.409 30 H N 1.623 120.719 119.070 0.043 0.000 2.290 30 H HA -0.214 4.342 4.556 -0.000 0.000 0.298 30 H C 1.528 176.866 175.328 0.016 0.000 1.087 30 H CA 2.187 58.242 56.048 0.012 0.000 1.291 30 H CB -0.215 29.464 29.762 -0.138 0.000 1.369 30 H HN 0.285 nan 8.280 nan 0.000 0.492 31 D N 0.703 121.198 120.400 0.159 0.000 2.265 31 D HA -0.081 4.559 4.640 -0.001 0.000 0.208 31 D C 1.946 178.217 176.300 -0.049 0.000 0.977 31 D CA 1.013 55.058 54.000 0.076 0.000 0.871 31 D CB -0.417 40.435 40.800 0.087 0.000 0.925 31 D HN 0.501 nan 8.370 nan 0.000 0.485 32 A N -0.203 122.593 122.820 -0.041 0.000 2.206 32 A HA 0.343 4.663 4.320 -0.001 0.000 0.211 32 A C 1.856 179.231 177.584 -0.349 0.000 1.158 32 A CA 1.130 53.070 52.037 -0.162 0.000 0.761 32 A CB -0.248 18.745 19.000 -0.011 0.000 0.801 32 A HN 0.260 nan 8.150 nan 0.000 0.473 33 G N -2.557 106.088 108.800 -0.259 0.000 2.141 33 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.242 33 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.242 33 G C -0.101 174.646 174.900 -0.255 0.000 0.982 33 G CA 0.261 45.202 45.100 -0.265 0.000 0.662 33 G HN 0.417 nan 8.290 nan 0.000 0.527 34 Y N 0.328 120.603 120.300 -0.041 0.000 2.309 34 Y HA 0.507 5.057 4.550 -0.001 0.000 0.327 34 Y C 1.945 177.833 175.900 -0.021 0.000 1.172 34 Y CA 0.637 58.731 58.100 -0.010 0.000 1.280 34 Y CB 1.384 39.849 38.460 0.008 0.000 1.234 34 Y HN 0.031 nan 8.280 nan 0.000 0.512 35 T N 1.125 115.766 114.554 0.145 0.000 3.044 35 T HA 0.414 4.764 4.350 -0.001 0.000 0.255 35 T C 0.265 175.010 174.700 0.076 0.000 1.073 35 T CA 0.783 62.926 62.100 0.073 0.000 1.125 35 T CB 0.097 68.976 68.868 0.018 0.000 0.908 35 T HN 0.665 nan 8.240 nan 0.000 0.480 36 A N 1.137 124.009 122.820 0.087 0.000 2.606 36 A HA 0.723 5.043 4.320 -0.001 0.000 0.293 36 A C -1.638 175.968 177.584 0.037 0.000 1.082 36 A CA -1.028 51.044 52.037 0.059 0.000 0.685 36 A CB 1.049 20.074 19.000 0.043 0.000 1.284 36 A HN 0.308 nan 8.150 nan 0.000 0.408 37 I N -1.549 119.030 120.570 0.015 0.000 2.603 37 I HA 0.765 4.934 4.170 -0.001 0.000 0.300 37 I C -0.392 175.751 176.117 0.044 0.000 1.017 37 I CA -0.592 60.680 61.300 -0.047 0.000 1.098 37 I CB 2.012 39.947 38.000 -0.108 0.000 1.279 37 I HN 0.695 nan 8.210 nan 0.000 0.437 38 Q N 3.300 123.142 119.800 0.071 0.000 2.333 38 Q HA 0.551 4.891 4.340 -0.001 0.000 0.268 38 Q C -0.643 175.485 176.000 0.214 0.000 1.007 38 Q CA -0.633 55.288 55.803 0.196 0.000 0.810 38 Q CB 1.476 30.378 28.738 0.274 0.000 1.264 38 Q HN 0.958 nan 8.270 nan 0.000 0.452 39 T N 0.517 115.211 114.554 0.233 0.000 2.881 39 T HA 0.514 4.864 4.350 -0.001 0.000 0.278 39 T C 0.262 175.115 174.700 0.254 0.000 0.982 39 T CA -0.601 61.641 62.100 0.237 0.000 0.989 39 T CB 1.480 70.565 68.868 0.362 0.000 1.058 39 T HN 0.458 nan 8.240 nan 0.000 0.529 40 S N 2.004 117.807 115.700 0.171 0.000 2.645 40 S HA 0.425 4.895 4.470 -0.001 0.000 0.266 40 S C -2.417 172.228 174.600 0.075 0.000 1.258 40 S CA -0.940 57.327 58.200 0.112 0.000 0.990 40 S CB 0.106 63.279 63.200 -0.047 0.000 0.967 40 S HN 0.648 nan 8.310 nan 0.000 0.556 41 P HA 0.008 nan 4.420 nan 0.000 0.260 41 P C 0.407 177.726 177.300 0.032 0.000 1.172 41 P CA 0.480 63.576 63.100 -0.006 0.000 0.760 41 P CB -0.022 31.577 31.700 -0.168 0.000 0.773 42 I N 0.580 121.218 120.570 0.113 0.000 3.956 42 I HA 0.123 4.293 4.170 -0.001 0.000 0.333 42 I C 0.612 176.789 176.117 0.100 0.000 1.302 42 I CA -0.302 61.086 61.300 0.146 0.000 1.122 42 I CB -0.326 37.647 38.000 -0.046 0.000 1.013 42 I HN 0.168 nan 8.210 nan 0.000 0.405 43 N N 1.754 120.464 118.700 0.016 0.000 2.405 43 N HA 0.104 4.843 4.740 -0.001 0.000 0.269 43 N C -0.483 174.951 175.510 -0.126 0.000 1.249 43 N CA -0.529 52.451 53.050 -0.117 0.000 0.974 43 N CB 0.676 38.856 38.487 -0.511 0.000 1.204 43 N HN 0.301 nan 8.380 nan 0.000 0.565 44 Q N -0.053 119.647 119.800 -0.167 0.000 2.332 44 Q HA 0.329 4.669 4.340 -0.001 0.000 0.263 44 Q C -0.433 175.484 176.000 -0.139 0.000 0.979 44 Q CA -0.492 55.237 55.803 -0.123 0.000 0.885 44 Q CB 0.665 29.335 28.738 -0.113 0.000 1.218 44 Q HN 0.534 nan 8.270 nan 0.000 0.405 45 V N 0.160 120.035 119.914 -0.065 0.000 3.167 45 V HA 0.537 4.657 4.120 -0.001 0.000 0.310 45 V C -1.013 175.081 176.094 -0.001 0.000 1.207 45 V CA -1.279 61.014 62.300 -0.011 0.000 1.059 45 V CB 1.714 33.582 31.823 0.075 0.000 1.079 45 V HN 0.782 nan 8.190 nan 0.000 0.446 46 K N 1.236 121.665 120.400 0.048 0.000 2.315 46 K HA 0.245 4.565 4.320 -0.001 0.000 0.291 46 K C 0.018 176.582 176.600 -0.060 0.000 1.074 46 K CA 0.010 56.289 56.287 -0.013 0.000 0.936 46 K CB 0.295 32.827 32.500 0.053 0.000 1.049 46 K HN 0.829 nan 8.250 nan 0.000 0.471 47 E N 3.775 123.859 120.200 -0.193 0.000 1.972 47 E HA 0.058 4.407 4.350 -0.001 0.000 0.292 47 E C 0.596 176.796 176.600 -0.666 0.000 1.193 47 E CA -0.508 55.717 56.400 -0.291 0.000 1.228 47 E CB 0.433 29.922 29.700 -0.352 0.000 1.167 47 E HN 0.744 nan 8.360 nan 0.000 0.479 48 G N 1.839 109.764 108.800 -1.457 0.000 2.744 48 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.257 48 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.257 48 G C 0.543 174.730 174.900 -1.188 0.000 1.244 48 G CA -0.494 43.388 45.100 -2.029 0.000 0.916 48 G HN 0.569 nan 8.290 nan 0.000 0.564 49 N N -0.787 117.579 118.700 -0.557 0.000 2.708 49 N HA -0.206 4.534 4.740 -0.001 0.000 0.251 49 N C 0.538 175.942 175.510 -0.176 0.000 1.017 49 N CA 1.474 54.438 53.050 -0.143 0.000 0.742 49 N CB -0.666 37.888 38.487 0.112 0.000 0.943 49 N HN 0.670 nan 8.380 nan 0.000 0.539 50 Q N -2.673 116.990 119.800 -0.228 0.000 2.481 50 Q HA -0.190 4.149 4.340 -0.001 0.000 0.272 50 Q C 1.036 176.916 176.000 -0.199 0.000 1.157 50 Q CA 1.795 57.489 55.803 -0.182 0.000 0.935 50 Q CB -2.062 26.612 28.738 -0.107 0.000 1.338 50 Q HN 0.795 nan 8.270 nan 0.000 0.494 51 G N -0.354 108.279 108.800 -0.279 0.000 2.212 51 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.267 51 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.267 51 G C -0.036 174.788 174.900 -0.126 0.000 1.002 51 G CA 0.248 45.191 45.100 -0.262 0.000 0.729 51 G HN 0.683 nan 8.290 nan 0.000 0.517 52 D N -0.000 120.358 120.400 -0.070 0.000 2.525 52 D HA 0.057 4.696 4.640 -0.001 0.000 0.235 52 D C 1.195 177.530 176.300 0.058 0.000 1.137 52 D CA 0.133 54.127 54.000 -0.009 0.000 0.868 52 D CB 0.537 41.343 40.800 0.009 0.000 1.180 52 D HN 0.108 nan 8.370 nan 0.000 0.465 53 K N 1.929 122.350 120.400 0.036 0.000 2.476 53 K HA 0.067 4.387 4.320 -0.001 0.000 0.196 53 K C 0.301 176.911 176.600 0.016 0.000 1.025 53 K CA -0.135 56.184 56.287 0.053 0.000 1.138 53 K CB -0.173 32.336 32.500 0.014 0.000 0.860 53 K HN 0.189 nan 8.250 nan 0.000 0.515 54 S N 1.833 117.542 115.700 0.015 0.000 2.552 54 S HA -0.031 4.438 4.470 -0.001 0.000 0.289 54 S C 1.332 175.888 174.600 -0.074 0.000 1.304 54 S CA -0.187 58.008 58.200 -0.008 0.000 1.063 54 S CB 0.520 63.728 63.200 0.014 0.000 0.848 54 S HN 0.174 nan 8.310 nan 0.000 0.499 55 M N 3.924 123.455 119.600 -0.115 0.000 2.337 55 M HA -0.131 4.349 4.480 -0.001 0.000 0.261 55 M C 2.089 178.050 176.300 -0.566 0.000 1.067 55 M CA 1.459 56.623 55.300 -0.227 0.000 1.074 55 M CB -0.759 31.824 32.600 -0.029 0.000 1.395 55 M HN 0.793 nan 8.290 nan 0.000 0.431 56 S N -1.029 114.259 115.700 -0.686 0.000 2.507 56 S HA -0.029 4.441 4.470 -0.001 0.000 0.235 56 S C 1.368 175.947 174.600 -0.035 0.000 0.988 56 S CA 0.891 58.736 58.200 -0.591 0.000 0.944 56 S CB -0.617 62.479 63.200 -0.172 0.000 0.762 56 S HN 0.536 nan 8.310 nan 0.000 0.526 57 N N 1.602 120.265 118.700 -0.062 0.000 2.313 57 N HA 0.112 4.851 4.740 -0.001 0.000 0.207 57 N C 1.133 176.424 175.510 -0.366 0.000 1.141 57 N CA 0.331 53.299 53.050 -0.137 0.000 0.830 57 N CB -0.253 38.300 38.487 0.112 0.000 1.008 57 N HN 0.793 nan 8.380 nan 0.000 0.481 58 W N 1.274 122.453 121.300 -0.203 0.000 2.350 58 W HA -0.245 4.414 4.660 -0.001 0.000 0.289 58 W C 1.156 177.630 176.519 -0.075 0.000 1.215 58 W CA 0.493 57.726 57.345 -0.186 0.000 1.236 58 W CB -1.332 28.183 29.460 0.091 0.000 1.130 58 W HN 0.171 nan 8.180 nan 0.000 0.541 59 Y N -1.776 117.835 120.300 -1.147 0.000 2.497 59 Y HA 0.016 4.566 4.550 -0.000 0.000 0.292 59 Y C 1.932 177.568 175.900 -0.440 0.000 1.137 59 Y CA 0.333 57.806 58.100 -1.046 0.000 1.285 59 Y CB -1.612 35.958 38.460 -1.484 0.000 0.991 59 Y HN -0.139 nan 8.280 nan 0.000 0.556 60 W N 0.780 121.586 121.300 -0.824 0.000 2.392 60 W HA -0.056 4.604 4.660 -0.001 0.000 0.279 60 W C 1.763 178.125 176.519 -0.262 0.000 1.225 60 W CA 0.651 57.716 57.345 -0.467 0.000 1.233 60 W CB -0.348 28.832 29.460 -0.467 0.000 1.122 60 W HN 0.105 nan 8.180 nan 0.000 0.561 61 L N -0.780 120.310 121.223 -0.220 0.000 2.450 61 L HA -0.198 4.142 4.340 -0.001 0.000 0.224 61 L C 0.794 177.497 176.870 -0.277 0.000 1.149 61 L CA 0.872 55.551 54.840 -0.269 0.000 0.816 61 L CB -0.424 41.377 42.059 -0.431 0.000 0.932 61 L HN 0.097 nan 8.230 nan 0.000 0.449 62 Y N -0.890 119.490 120.300 0.133 0.000 2.625 62 Y HA 0.196 4.746 4.550 0.000 0.000 0.285 62 Y C 0.487 176.552 175.900 0.274 0.000 1.168 62 Y CA -0.240 57.996 58.100 0.227 0.000 1.250 62 Y CB 0.152 38.785 38.460 0.288 0.000 1.130 62 Y HN 0.133 nan 8.280 nan 0.000 0.526 63 Q N 1.041 121.022 119.800 0.301 0.000 2.907 63 Q HA 0.274 4.614 4.340 -0.001 0.000 0.262 63 Q C -2.698 173.408 176.000 0.177 0.000 0.997 63 Q CA -2.047 53.949 55.803 0.321 0.000 0.797 63 Q CB 1.296 30.275 28.738 0.401 0.000 1.228 63 Q HN 0.088 nan 8.270 nan 0.000 0.466 64 P HA -0.061 nan 4.420 nan 0.000 0.267 64 P C 0.546 177.811 177.300 -0.059 0.000 1.200 64 P CA 0.541 63.589 63.100 -0.087 0.000 0.772 64 P CB 0.875 32.446 31.700 -0.215 0.000 0.855 65 T N -2.438 112.032 114.554 -0.139 0.000 2.969 65 T HA 0.322 4.671 4.350 -0.001 0.000 0.258 65 T C 0.350 174.971 174.700 -0.133 0.000 0.962 65 T CA 0.149 62.169 62.100 -0.133 0.000 0.903 65 T CB -0.020 68.771 68.868 -0.128 0.000 1.177 65 T HN 0.551 nan 8.240 nan 0.000 0.511 66 S N -0.435 115.172 115.700 -0.154 0.000 2.627 66 S HA 0.504 4.974 4.470 -0.001 0.000 0.268 66 S C -1.935 172.528 174.600 -0.228 0.000 1.130 66 S CA -0.800 57.389 58.200 -0.018 0.000 0.819 66 S CB 0.334 63.529 63.200 -0.008 0.000 1.100 66 S HN 0.097 nan 8.310 nan 0.000 0.465 67 Y N 1.195 121.493 120.300 -0.002 0.000 2.751 67 Y HA 0.438 4.987 4.550 -0.001 0.000 0.289 67 Y C 0.860 176.718 175.900 -0.070 0.000 1.110 67 Y CA -0.460 57.483 58.100 -0.261 0.000 1.251 67 Y CB 0.412 38.519 38.460 -0.589 0.000 1.178 67 Y HN 0.462 nan 8.280 nan 0.000 0.540 68 Q N 0.758 120.590 119.800 0.053 0.000 2.306 68 Q HA 0.326 4.666 4.340 -0.001 0.000 0.241 68 Q C -0.028 176.024 176.000 0.087 0.000 0.948 68 Q CA -0.232 55.626 55.803 0.091 0.000 0.886 68 Q CB 1.930 30.699 28.738 0.053 0.000 1.227 68 Q HN 0.403 nan 8.270 nan 0.000 0.457 69 I N 0.601 121.246 120.570 0.125 0.000 2.428 69 I HA 0.501 4.671 4.170 -0.001 0.000 0.289 69 I C 0.569 176.739 176.117 0.089 0.000 1.019 69 I CA 0.124 61.493 61.300 0.115 0.000 1.351 69 I CB 1.178 39.225 38.000 0.077 0.000 1.412 69 I HN 0.666 nan 8.210 nan 0.000 0.513 70 G N 4.506 113.372 108.800 0.110 0.000 2.841 70 G HA2 0.039 3.999 3.960 -0.001 0.000 0.684 70 G HA3 0.039 3.999 3.960 -0.001 0.000 0.684 70 G C -1.512 173.411 174.900 0.038 0.000 1.273 70 G CA -0.882 44.297 45.100 0.131 0.000 0.811 70 G HN 1.027 nan 8.290 nan 0.000 0.631 71 N N -0.562 118.141 118.700 0.004 0.000 2.823 71 N HA 0.529 5.268 4.740 -0.001 0.000 0.251 71 N C 0.892 176.300 175.510 -0.169 0.000 1.392 71 N CA -0.460 52.539 53.050 -0.084 0.000 0.864 71 N CB 1.107 39.568 38.487 -0.042 0.000 1.481 71 N HN 0.639 nan 8.380 nan 0.000 0.508 72 R N -0.696 119.615 120.500 -0.314 0.000 2.152 72 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 72 R C 0.324 176.375 176.300 -0.415 0.000 1.117 72 R CA 1.509 57.369 56.100 -0.400 0.000 0.981 72 R CB -0.319 29.660 30.300 -0.535 0.000 0.870 72 R HN 0.686 nan 8.270 nan 0.000 0.451 73 Y N 0.052 120.247 120.300 -0.176 0.000 2.206 73 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 73 Y C 2.007 177.743 175.900 -0.273 0.000 1.123 73 Y CA 0.954 58.932 58.100 -0.202 0.000 1.142 73 Y CB -0.021 38.321 38.460 -0.196 0.000 1.006 73 Y HN -0.013 nan 8.280 nan 0.000 0.518 74 L N -1.839 119.244 121.223 -0.234 0.000 2.515 74 L HA 0.458 4.798 4.340 -0.001 0.000 0.223 74 L C 0.938 177.382 176.870 -0.710 0.000 1.079 74 L CA 0.456 54.926 54.840 -0.616 0.000 0.857 74 L CB -0.004 41.433 42.059 -1.036 0.000 1.050 74 L HN 0.340 nan 8.230 nan 0.000 0.476 75 G N 0.405 109.008 108.800 -0.328 0.000 2.343 75 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.562 75 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.562 75 G C -0.353 174.679 174.900 0.221 0.000 1.269 75 G CA -0.372 44.718 45.100 -0.015 0.000 1.011 75 G HN 0.082 nan 8.290 nan 0.000 0.498 76 T N -2.245 112.468 114.554 0.264 0.000 2.874 76 T HA 0.570 4.919 4.350 -0.001 0.000 0.281 76 T C 1.291 176.151 174.700 0.267 0.000 0.994 76 T CA 0.817 63.048 62.100 0.218 0.000 1.015 76 T CB 1.895 70.836 68.868 0.122 0.000 1.028 76 T HN 0.980 nan 8.240 nan 0.000 0.523 77 E N -0.015 120.285 120.200 0.167 0.000 2.153 77 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 77 E C 2.020 178.688 176.600 0.114 0.000 0.988 77 E CA 1.150 57.630 56.400 0.133 0.000 0.811 77 E CB -0.092 29.668 29.700 0.100 0.000 0.746 77 E HN 0.716 nan 8.360 nan 0.000 0.466 78 Q N 1.092 120.947 119.800 0.091 0.000 2.079 78 Q HA -0.178 4.162 4.340 -0.001 0.000 0.200 78 Q C 1.608 177.635 176.000 0.045 0.000 0.974 78 Q CA 2.124 57.961 55.803 0.056 0.000 0.840 78 Q CB -0.027 28.741 28.738 0.050 0.000 0.898 78 Q HN 0.411 nan 8.270 nan 0.000 0.430 79 E N -0.810 119.450 120.200 0.101 0.000 2.204 79 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 79 E C 1.606 178.209 176.600 0.005 0.000 0.989 79 E CA 0.793 57.264 56.400 0.120 0.000 0.824 79 E CB -0.273 29.581 29.700 0.256 0.000 0.756 79 E HN 0.371 nan 8.360 nan 0.000 0.477 80 F N 2.373 122.091 119.950 -0.387 0.000 2.113 80 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 80 F C 1.851 177.429 175.800 -0.370 0.000 1.103 80 F CA 1.453 58.939 58.000 -0.856 0.000 1.248 80 F CB -0.002 38.374 39.000 -1.040 0.000 0.999 80 F HN -0.227 nan 8.300 nan 0.000 0.475 81 K N 0.347 120.565 120.400 -0.303 0.000 2.009 81 K HA -0.213 4.107 4.320 -0.001 0.000 0.210 81 K C 1.956 178.408 176.600 -0.246 0.000 1.049 81 K CA 2.147 58.256 56.287 -0.297 0.000 0.929 81 K CB -0.470 31.963 32.500 -0.111 0.000 0.714 81 K HN 0.396 nan 8.250 nan 0.000 0.440 82 E N 0.684 120.802 120.200 -0.137 0.000 2.118 82 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 82 E C 2.049 178.594 176.600 -0.092 0.000 0.992 82 E CA 1.019 57.372 56.400 -0.078 0.000 0.804 82 E CB -0.152 29.538 29.700 -0.017 0.000 0.741 82 E HN 0.259 nan 8.360 nan 0.000 0.458 83 M N 0.943 120.460 119.600 -0.137 0.000 2.117 83 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 83 M C 2.082 178.283 176.300 -0.165 0.000 1.065 83 M CA 1.555 56.791 55.300 -0.107 0.000 1.114 83 M CB -0.622 31.927 32.600 -0.084 0.000 1.361 83 M HN 0.243 nan 8.290 nan 0.000 0.408 84 C N 0.431 119.526 119.300 -0.342 0.000 2.435 84 C HA -0.021 4.439 4.460 -0.001 0.000 0.279 84 C C 2.987 177.881 174.990 -0.160 0.000 1.321 84 C CA 0.970 59.803 59.018 -0.308 0.000 1.752 84 C CB -1.507 25.943 27.740 -0.482 0.000 1.959 84 C HN 0.718 nan 8.230 nan 0.000 0.500 85 A N 0.536 123.273 122.820 -0.138 0.000 1.898 85 A HA 0.137 4.457 4.320 -0.001 0.000 0.216 85 A C 2.366 179.931 177.584 -0.031 0.000 1.181 85 A CA 1.824 53.814 52.037 -0.078 0.000 0.620 85 A CB -0.867 18.092 19.000 -0.070 0.000 0.819 85 A HN 0.535 nan 8.150 nan 0.000 0.442 86 A N -0.131 122.688 122.820 -0.002 0.000 1.972 86 A HA 0.186 4.506 4.320 -0.001 0.000 0.219 86 A C 2.446 180.105 177.584 0.126 0.000 1.169 86 A CA 1.939 54.017 52.037 0.068 0.000 0.635 86 A CB -0.870 18.192 19.000 0.103 0.000 0.810 86 A HN 0.976 nan 8.150 nan 0.000 0.446 87 A N -0.327 122.541 122.820 0.079 0.000 1.877 87 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 87 A C 2.012 179.666 177.584 0.116 0.000 1.186 87 A CA 1.739 53.843 52.037 0.112 0.000 0.620 87 A CB -0.549 18.474 19.000 0.039 0.000 0.822 87 A HN 0.633 nan 8.150 nan 0.000 0.443 88 E N -0.267 119.956 120.200 0.037 0.000 2.204 88 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 88 E C 1.512 178.107 176.600 -0.008 0.000 0.990 88 E CA 0.936 57.346 56.400 0.016 0.000 0.821 88 E CB -0.047 29.639 29.700 -0.022 0.000 0.750 88 E HN 0.539 nan 8.360 nan 0.000 0.477 89 E N -0.474 119.697 120.200 -0.048 0.000 2.331 89 E HA -0.180 4.169 4.350 -0.001 0.000 0.199 89 E C 0.499 176.864 176.600 -0.391 0.000 1.008 89 E CA 0.920 57.193 56.400 -0.213 0.000 0.843 89 E CB 0.031 29.571 29.700 -0.267 0.000 0.761 89 E HN 0.491 nan 8.360 nan 0.000 0.507 90 Y N -0.789 119.505 120.300 -0.010 0.000 2.641 90 Y HA 0.297 4.847 4.550 0.000 0.000 0.248 90 Y C 1.360 177.334 175.900 0.123 0.000 1.170 90 Y CA 0.156 58.246 58.100 -0.016 0.000 1.201 90 Y CB 1.074 39.517 38.460 -0.027 0.000 1.232 90 Y HN 0.055 nan 8.280 nan 0.000 0.537 91 G N 0.898 109.799 108.800 0.169 0.000 2.179 91 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.257 91 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.257 91 G C -0.088 174.905 174.900 0.156 0.000 1.010 91 G CA 0.078 45.264 45.100 0.144 0.000 0.736 91 G HN 0.149 nan 8.290 nan 0.000 0.513 92 I N 0.537 121.211 120.570 0.173 0.000 2.365 92 I HA 0.348 4.518 4.170 -0.001 0.000 0.291 92 I C 0.620 176.781 176.117 0.074 0.000 1.004 92 I CA -0.790 60.592 61.300 0.138 0.000 1.311 92 I CB 1.273 39.370 38.000 0.162 0.000 1.401 92 I HN -0.054 nan 8.210 nan 0.000 0.491 93 K N 4.821 125.254 120.400 0.054 0.000 2.098 93 K HA 0.565 4.885 4.320 -0.001 0.000 0.261 93 K C -0.724 175.891 176.600 0.024 0.000 0.987 93 K CA -0.694 55.609 56.287 0.027 0.000 0.916 93 K CB 2.137 34.653 32.500 0.027 0.000 1.039 93 K HN 0.254 nan 8.250 nan 0.000 0.455 94 V N 3.719 123.633 119.914 0.000 0.000 2.409 94 V HA 0.415 4.535 4.120 -0.001 0.000 0.291 94 V C -0.034 176.073 176.094 0.023 0.000 1.020 94 V CA -0.772 61.537 62.300 0.015 0.000 0.848 94 V CB 1.376 33.180 31.823 -0.031 0.000 0.990 94 V HN 0.553 nan 8.190 nan 0.000 0.430 95 I N 5.073 125.693 120.570 0.082 0.000 2.378 95 I HA 0.438 4.608 4.170 -0.001 0.000 0.291 95 I C -0.395 175.809 176.117 0.146 0.000 0.992 95 I CA -0.769 60.582 61.300 0.085 0.000 1.154 95 I CB 1.997 40.118 38.000 0.202 0.000 1.315 95 I HN 0.267 nan 8.210 nan 0.000 0.448 96 V N 4.919 124.908 119.914 0.124 0.000 2.439 96 V HA 0.135 4.255 4.120 -0.001 0.000 0.282 96 V C 0.082 176.354 176.094 0.297 0.000 1.039 96 V CA -0.535 61.923 62.300 0.262 0.000 0.913 96 V CB 1.578 33.600 31.823 0.331 0.000 0.983 96 V HN 0.622 nan 8.190 nan 0.000 0.460 97 D N 4.405 124.964 120.400 0.265 0.000 2.342 97 D HA 0.307 4.947 4.640 -0.001 0.000 0.260 97 D C 0.111 176.583 176.300 0.287 0.000 1.278 97 D CA 0.030 54.181 54.000 0.251 0.000 0.910 97 D CB 1.166 42.136 40.800 0.284 0.000 1.079 97 D HN 0.700 nan 8.370 nan 0.000 0.496 98 A N 4.114 127.093 122.820 0.266 0.000 2.260 98 A HA 0.413 4.733 4.320 -0.001 0.000 0.312 98 A C -0.170 177.631 177.584 0.363 0.000 1.321 98 A CA -0.711 51.536 52.037 0.349 0.000 0.928 98 A CB 0.774 19.942 19.000 0.281 0.000 1.158 98 A HN 0.378 nan 8.150 nan 0.000 0.542 99 V N 5.470 125.568 119.914 0.307 0.000 2.221 99 V HA 0.142 4.262 4.120 -0.001 0.000 0.258 99 V C 0.791 177.023 176.094 0.230 0.000 1.179 99 V CA 0.199 62.650 62.300 0.251 0.000 1.022 99 V CB -0.548 31.408 31.823 0.223 0.000 1.228 99 V HN 0.862 nan 8.190 nan 0.000 0.487 100 I N -0.168 120.525 120.570 0.205 0.000 3.974 100 I HA 0.369 4.538 4.170 -0.001 0.000 0.334 100 I C 1.388 177.500 176.117 -0.009 0.000 1.437 100 I CA 0.178 61.510 61.300 0.054 0.000 1.113 100 I CB 0.049 38.042 38.000 -0.013 0.000 1.063 100 I HN 0.448 nan 8.210 nan 0.000 0.400 101 N N 1.469 120.215 118.700 0.077 0.000 2.368 101 N HA -0.035 4.705 4.740 -0.001 0.000 0.176 101 N C 0.579 176.324 175.510 0.392 0.000 1.021 101 N CA 0.809 53.950 53.050 0.153 0.000 0.888 101 N CB 0.259 38.912 38.487 0.276 0.000 0.995 101 N HN 0.678 nan 8.380 nan 0.000 0.437 102 H N -3.670 115.719 119.070 0.532 0.000 2.933 102 H HA 0.422 4.978 4.556 -0.000 0.000 0.310 102 H C -0.903 174.715 175.328 0.483 0.000 1.351 102 H CA -0.483 55.828 56.048 0.439 0.000 1.137 102 H CB 0.690 30.599 29.762 0.246 0.000 1.853 102 H HN 0.062 nan 8.280 nan 0.000 0.539 103 T N -2.480 112.362 114.554 0.480 0.000 2.762 103 T HA 0.293 4.642 4.350 -0.001 0.000 0.272 103 T C 0.421 175.373 174.700 0.421 0.000 0.982 103 T CA -0.341 61.984 62.100 0.375 0.000 1.013 103 T CB 1.577 70.556 68.868 0.185 0.000 1.309 103 T HN 0.713 nan 8.240 nan 0.000 0.572 104 T N -0.413 114.312 114.554 0.285 0.000 2.734 104 T HA 0.198 4.548 4.350 -0.001 0.000 0.314 104 T C 1.057 175.968 174.700 0.352 0.000 1.057 104 T CA 0.126 62.403 62.100 0.294 0.000 1.047 104 T CB -0.292 68.641 68.868 0.109 0.000 0.991 104 T HN 0.601 nan 8.240 nan 0.000 0.540 105 F N 0.342 120.467 119.950 0.292 0.000 2.416 105 F HA 0.318 4.845 4.527 -0.000 0.000 0.296 105 F C 0.953 176.994 175.800 0.400 0.000 1.099 105 F CA -0.213 57.975 58.000 0.314 0.000 1.427 105 F CB -0.639 38.457 39.000 0.160 0.000 1.079 105 F HN 0.424 nan 8.300 nan 0.000 0.536 106 D N 0.537 120.355 120.400 -0.970 0.000 2.383 106 D HA -0.084 4.556 4.640 -0.001 0.000 0.245 106 D C 1.084 177.273 176.300 -0.185 0.000 1.263 106 D CA -0.181 53.441 54.000 -0.630 0.000 0.936 106 D CB -0.327 39.986 40.800 -0.811 0.000 1.053 106 D HN 0.332 nan 8.370 nan 0.000 0.507 107 Y N 3.851 124.079 120.300 -0.121 0.000 2.241 107 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 107 Y C 2.031 177.824 175.900 -0.179 0.000 1.166 107 Y CA 1.968 59.927 58.100 -0.236 0.000 1.203 107 Y CB 0.023 38.349 38.460 -0.223 0.000 0.977 107 Y HN 0.498 nan 8.280 nan 0.000 0.529 108 A N -0.481 122.277 122.820 -0.102 0.000 2.119 108 A HA 0.105 4.425 4.320 -0.001 0.000 0.217 108 A C 2.249 179.707 177.584 -0.209 0.000 1.153 108 A CA 1.191 53.143 52.037 -0.142 0.000 0.692 108 A CB -1.018 17.958 19.000 -0.041 0.000 0.799 108 A HN 0.519 nan 8.150 nan 0.000 0.458 109 A N -0.294 122.389 122.820 -0.228 0.000 2.030 109 A HA 0.325 4.644 4.320 -0.001 0.000 0.215 109 A C 0.955 178.391 177.584 -0.246 0.000 1.164 109 A CA -0.139 51.771 52.037 -0.211 0.000 0.697 109 A CB -0.334 18.549 19.000 -0.194 0.000 0.827 109 A HN 0.439 nan 8.150 nan 0.000 0.457 110 I N 2.218 122.588 120.570 -0.334 0.000 2.815 110 I HA -0.028 4.141 4.170 -0.001 0.000 0.291 110 I C 0.993 176.889 176.117 -0.368 0.000 1.209 110 I CA -0.017 61.052 61.300 -0.386 0.000 1.431 110 I CB 0.597 38.254 38.000 -0.572 0.000 1.351 110 I HN 0.387 nan 8.210 nan 0.000 0.585 111 S N 3.727 119.245 115.700 -0.304 0.000 2.592 111 S HA 0.143 4.613 4.470 -0.001 0.000 0.271 111 S C 0.721 175.152 174.600 -0.280 0.000 1.326 111 S CA -0.656 57.399 58.200 -0.240 0.000 1.024 111 S CB 0.922 64.030 63.200 -0.154 0.000 0.921 111 S HN 0.678 nan 8.310 nan 0.000 0.527 112 N N 0.960 119.534 118.700 -0.211 0.000 2.272 112 N HA -0.182 4.557 4.740 -0.001 0.000 0.185 112 N C 1.816 177.207 175.510 -0.199 0.000 1.014 112 N CA 1.181 54.115 53.050 -0.194 0.000 0.870 112 N CB -0.154 38.256 38.487 -0.128 0.000 0.975 112 N HN 0.891 nan 8.380 nan 0.000 0.433 113 E N 0.871 120.973 120.200 -0.165 0.000 2.058 113 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 113 E C 1.777 178.206 176.600 -0.284 0.000 0.997 113 E CA 1.191 57.506 56.400 -0.142 0.000 0.801 113 E CB 0.142 29.826 29.700 -0.027 0.000 0.746 113 E HN 0.106 nan 8.360 nan 0.000 0.450 114 V N 1.153 120.843 119.914 -0.372 0.000 2.307 114 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 114 V C 2.175 177.787 176.094 -0.803 0.000 1.045 114 V CA 2.104 64.023 62.300 -0.635 0.000 1.024 114 V CB -0.436 30.913 31.823 -0.790 0.000 0.651 114 V HN 0.230 nan 8.190 nan 0.000 0.449 115 K N 1.171 121.157 120.400 -0.689 0.000 2.442 115 K HA -0.134 4.186 4.320 -0.001 0.000 0.199 115 K C 2.113 178.590 176.600 -0.206 0.000 1.044 115 K CA 1.461 57.475 56.287 -0.456 0.000 0.941 115 K CB -0.310 32.018 32.500 -0.286 0.000 0.759 115 K HN 0.648 nan 8.250 nan 0.000 0.472 116 S N 0.584 116.152 115.700 -0.219 0.000 2.522 116 S HA -0.000 4.470 4.470 -0.001 0.000 0.227 116 S C 0.778 175.334 174.600 -0.073 0.000 0.986 116 S CA 0.069 58.200 58.200 -0.115 0.000 0.929 116 S CB -0.349 62.782 63.200 -0.115 0.000 0.769 116 S HN 0.134 nan 8.310 nan 0.000 0.529 117 I N 3.169 123.681 120.570 -0.097 0.000 2.322 117 I HA 0.297 4.467 4.170 -0.001 0.000 0.292 117 I C -2.586 173.627 176.117 0.160 0.000 1.060 117 I CA -2.544 58.768 61.300 0.019 0.000 1.309 117 I CB 0.675 38.697 38.000 0.037 0.000 1.415 117 I HN -0.061 nan 8.210 nan 0.000 0.492 118 P HA -0.061 nan 4.420 nan 0.000 0.260 118 P C -0.013 177.377 177.300 0.151 0.000 1.185 118 P CA 0.360 63.535 63.100 0.125 0.000 0.763 118 P CB 0.171 31.918 31.700 0.079 0.000 0.776 119 N N 3.061 121.844 118.700 0.138 0.000 2.696 119 N HA -0.152 4.587 4.740 -0.001 0.000 0.256 119 N C 0.226 175.780 175.510 0.075 0.000 1.031 119 N CA 0.531 53.618 53.050 0.061 0.000 0.730 119 N CB -0.947 37.573 38.487 0.053 0.000 0.894 119 N HN 0.627 nan 8.380 nan 0.000 0.544 120 W N -0.623 120.688 121.300 0.018 0.000 3.139 120 W HA 0.388 5.048 4.660 0.000 0.000 0.260 120 W C -0.036 176.449 176.519 -0.056 0.000 1.312 120 W CA 0.532 57.894 57.345 0.027 0.000 1.606 120 W CB -0.273 29.164 29.460 -0.038 0.000 1.118 120 W HN 0.275 nan 8.180 nan 0.000 0.675 121 T N 0.024 113.985 114.554 -0.989 0.000 2.909 121 T HA 0.312 4.662 4.350 -0.001 0.000 0.299 121 T C -0.019 174.442 174.700 -0.399 0.000 1.073 121 T CA -0.416 61.103 62.100 -0.969 0.000 0.999 121 T CB 1.443 69.294 68.868 -1.695 0.000 1.098 121 T HN 0.099 nan 8.240 nan 0.000 0.477 122 H N 2.026 120.928 119.070 -0.280 0.000 2.551 122 H HA 0.380 4.936 4.556 -0.000 0.000 0.266 122 H C 1.424 176.630 175.328 -0.204 0.000 0.977 122 H CA 0.048 55.980 56.048 -0.194 0.000 1.163 122 H CB 0.305 29.963 29.762 -0.173 0.000 1.381 122 H HN 1.005 nan 8.280 nan 0.000 0.581 123 G N 1.414 110.143 108.800 -0.118 0.000 2.466 123 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.316 123 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.316 123 G C -0.444 174.247 174.900 -0.349 0.000 1.270 123 G CA -0.207 44.803 45.100 -0.151 0.000 0.982 123 G HN 0.437 nan 8.290 nan 0.000 0.506 124 N N -1.100 117.296 118.700 -0.506 0.000 2.351 124 N HA 0.232 4.972 4.740 -0.001 0.000 0.254 124 N C 0.182 175.499 175.510 -0.323 0.000 1.241 124 N CA 0.471 53.157 53.050 -0.606 0.000 0.883 124 N CB 0.544 38.413 38.487 -1.030 0.000 1.202 124 N HN 0.572 nan 8.380 nan 0.000 0.512 125 T N 1.374 115.786 114.554 -0.237 0.000 2.750 125 T HA 0.016 4.365 4.350 -0.001 0.000 0.286 125 T C 0.155 174.747 174.700 -0.179 0.000 0.911 125 T CA -0.022 61.976 62.100 -0.170 0.000 1.130 125 T CB 0.524 69.311 68.868 -0.134 0.000 0.873 125 T HN 0.280 nan 8.240 nan 0.000 0.536 126 Q N 3.696 123.407 119.800 -0.148 0.000 2.286 126 Q HA 0.125 4.464 4.340 -0.001 0.000 0.290 126 Q C 0.119 176.032 176.000 -0.145 0.000 1.049 126 Q CA -0.219 55.502 55.803 -0.138 0.000 0.923 126 Q CB 0.343 29.028 28.738 -0.088 0.000 1.183 126 Q HN 0.599 nan 8.270 nan 0.000 0.383 127 I N 4.170 124.616 120.570 -0.206 0.000 2.932 127 I HA -0.227 3.942 4.170 -0.001 0.000 0.295 127 I C 1.080 177.107 176.117 -0.150 0.000 1.227 127 I CA 0.971 62.092 61.300 -0.298 0.000 1.429 127 I CB 0.326 37.972 38.000 -0.589 0.000 1.339 127 I HN 0.781 nan 8.210 nan 0.000 0.589 128 K N 2.599 122.917 120.400 -0.136 0.000 2.412 128 K HA 0.107 4.427 4.320 -0.001 0.000 0.201 128 K C 0.427 177.066 176.600 0.065 0.000 1.275 128 K CA -0.052 56.239 56.287 0.008 0.000 0.910 128 K CB 0.285 32.795 32.500 0.016 0.000 1.346 128 K HN 0.452 nan 8.250 nan 0.000 0.490 129 N N 0.543 119.239 118.700 -0.007 0.000 2.589 129 N HA 0.045 4.785 4.740 -0.001 0.000 0.232 129 N C -0.770 174.752 175.510 0.019 0.000 1.015 129 N CA -0.344 52.746 53.050 0.066 0.000 0.931 129 N CB 0.302 38.834 38.487 0.074 0.000 1.150 129 N HN 0.119 nan 8.380 nan 0.000 0.512 130 W N 2.017 123.344 121.300 0.045 0.000 3.316 130 W HA 0.115 4.774 4.660 -0.001 0.000 0.258 130 W C 1.158 177.710 176.519 0.055 0.000 1.330 130 W CA -0.073 57.302 57.345 0.051 0.000 1.595 130 W CB 0.158 29.646 29.460 0.047 0.000 1.088 130 W HN 0.454 nan 8.180 nan 0.000 0.734 131 S N -1.462 114.354 115.700 0.193 0.000 2.603 131 S HA -0.009 4.460 4.470 -0.001 0.000 0.232 131 S C -0.154 174.517 174.600 0.119 0.000 1.016 131 S CA -0.247 58.044 58.200 0.151 0.000 0.976 131 S CB 0.265 63.543 63.200 0.130 0.000 0.921 131 S HN 0.052 nan 8.310 nan 0.000 0.516 132 D N 1.738 122.197 120.400 0.099 0.000 2.454 132 D HA 0.267 4.907 4.640 -0.001 0.000 0.225 132 D C 0.980 177.341 176.300 0.100 0.000 1.081 132 D CA -0.413 53.659 54.000 0.121 0.000 0.864 132 D CB 0.542 41.433 40.800 0.151 0.000 1.040 132 D HN -0.190 nan 8.370 nan 0.000 0.517 133 R N 2.444 123.037 120.500 0.155 0.000 2.170 133 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 133 R C 1.598 177.970 176.300 0.119 0.000 1.145 133 R CA 0.804 57.007 56.100 0.172 0.000 0.984 133 R CB -0.466 29.992 30.300 0.263 0.000 0.869 133 R HN 0.598 nan 8.270 nan 0.000 0.455 134 W N 1.861 123.109 121.300 -0.086 0.000 2.379 134 W HA -0.165 4.495 4.660 -0.000 0.000 0.307 134 W C 1.753 178.036 176.519 -0.394 0.000 1.200 134 W CA 1.531 58.558 57.345 -0.531 0.000 1.297 134 W CB -0.454 28.738 29.460 -0.446 0.000 1.140 134 W HN 0.033 nan 8.180 nan 0.000 0.507 135 D N -0.226 119.918 120.400 -0.426 0.000 2.149 135 D HA -0.166 4.474 4.640 -0.001 0.000 0.201 135 D C 2.102 178.055 176.300 -0.579 0.000 0.972 135 D CA 1.715 55.293 54.000 -0.703 0.000 0.835 135 D CB -0.209 40.456 40.800 -0.226 0.000 0.966 135 D HN 0.113 nan 8.370 nan 0.000 0.476 136 V N 0.319 119.996 119.914 -0.395 0.000 2.358 136 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 136 V C 2.636 178.630 176.094 -0.165 0.000 1.047 136 V CA 2.208 64.304 62.300 -0.341 0.000 1.035 136 V CB -0.861 30.821 31.823 -0.235 0.000 0.658 136 V HN 0.462 nan 8.190 nan 0.000 0.452 137 T N -3.200 111.235 114.554 -0.199 0.000 3.031 137 T HA -0.058 4.291 4.350 -0.001 0.000 0.254 137 T C 1.703 176.278 174.700 -0.207 0.000 1.060 137 T CA 0.401 62.449 62.100 -0.087 0.000 1.135 137 T CB -0.047 68.849 68.868 0.047 0.000 0.896 137 T HN 0.336 nan 8.240 nan 0.000 0.472 138 Q N 0.979 120.429 119.800 -0.582 0.000 2.398 138 Q HA 0.344 4.684 4.340 -0.001 0.000 0.204 138 Q C 0.492 176.137 176.000 -0.592 0.000 0.932 138 Q CA 0.316 55.677 55.803 -0.736 0.000 0.916 138 Q CB -0.034 27.984 28.738 -1.200 0.000 1.024 138 Q HN 0.537 nan 8.270 nan 0.000 0.504 139 N N -0.053 118.307 118.700 -0.567 0.000 2.725 139 N HA 0.179 4.919 4.740 -0.001 0.000 0.312 139 N C -0.611 174.740 175.510 -0.264 0.000 1.295 139 N CA -0.281 52.521 53.050 -0.413 0.000 0.914 139 N CB 1.048 39.245 38.487 -0.484 0.000 1.177 139 N HN -0.113 nan 8.380 nan 0.000 0.601 140 S N 0.204 115.756 115.700 -0.247 0.000 2.586 140 S HA 0.389 4.858 4.470 -0.001 0.000 0.274 140 S C -0.599 173.854 174.600 -0.245 0.000 1.281 140 S CA -0.622 57.447 58.200 -0.219 0.000 1.035 140 S CB 0.197 63.261 63.200 -0.227 0.000 0.962 140 S HN 0.354 nan 8.310 nan 0.000 0.512 141 L N 6.516 127.578 121.223 -0.268 0.000 2.257 141 L HA 0.493 4.832 4.340 -0.001 0.000 0.290 141 L C 0.341 177.085 176.870 -0.210 0.000 1.044 141 L CA 0.239 54.908 54.840 -0.284 0.000 0.810 141 L CB -0.062 41.722 42.059 -0.458 0.000 1.193 141 L HN 0.957 nan 8.230 nan 0.000 0.425 142 L N 5.437 126.590 121.223 -0.117 0.000 4.367 142 L HA -0.309 4.030 4.340 -0.001 0.000 0.424 142 L C 1.213 178.004 176.870 -0.133 0.000 1.152 142 L CA 0.688 55.457 54.840 -0.119 0.000 0.974 142 L CB -2.180 39.795 42.059 -0.141 0.000 2.012 142 L HN 1.105 nan 8.230 nan 0.000 0.922 143 G N -0.944 107.777 108.800 -0.132 0.000 2.175 143 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 143 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 143 G C 0.176 175.037 174.900 -0.064 0.000 0.982 143 G CA 0.196 45.227 45.100 -0.115 0.000 0.641 143 G HN 0.279 nan 8.290 nan 0.000 0.527 144 L N 1.023 122.216 121.223 -0.050 0.000 2.418 144 L HA 0.362 4.701 4.340 -0.001 0.000 0.274 144 L C 0.844 177.753 176.870 0.064 0.000 1.135 144 L CA -0.996 53.890 54.840 0.077 0.000 0.870 144 L CB 0.126 42.122 42.059 -0.105 0.000 1.154 144 L HN 0.128 nan 8.230 nan 0.000 0.462 145 Y N 1.841 122.219 120.300 0.131 0.000 2.802 145 Y HA -0.139 4.410 4.550 -0.000 0.000 0.333 145 Y C 0.713 176.614 175.900 0.002 0.000 1.244 145 Y CA 0.284 58.404 58.100 0.034 0.000 1.558 145 Y CB -0.106 38.408 38.460 0.089 0.000 1.233 145 Y HN 0.517 nan 8.280 nan 0.000 0.547 146 D N 3.699 124.099 120.400 -0.001 0.000 2.317 146 D HA 0.083 4.722 4.640 -0.001 0.000 0.252 146 D C -0.875 175.337 176.300 -0.146 0.000 1.174 146 D CA -0.274 53.732 54.000 0.010 0.000 0.866 146 D CB 0.393 41.199 40.800 0.011 0.000 1.127 146 D HN 0.351 nan 8.370 nan 0.000 0.467 147 W N 2.927 124.181 121.300 -0.076 0.000 2.193 147 W HA 0.039 4.698 4.660 -0.001 0.000 0.338 147 W C 1.115 177.277 176.519 -0.594 0.000 1.310 147 W CA -0.402 56.859 57.345 -0.141 0.000 1.243 147 W CB 0.347 29.781 29.460 -0.043 0.000 1.165 147 W HN 0.359 nan 8.180 nan 0.000 0.566 148 N N 2.016 120.594 118.700 -0.204 0.000 2.968 148 N HA -0.029 4.711 4.740 -0.001 0.000 0.271 148 N C 1.110 176.594 175.510 -0.044 0.000 1.174 148 N CA 0.288 53.067 53.050 -0.452 0.000 1.096 148 N CB 0.076 38.506 38.487 -0.095 0.000 1.403 148 N HN 0.436 nan 8.380 nan 0.000 0.522 149 T N -0.778 113.712 114.554 -0.107 0.000 3.025 149 T HA -0.158 4.192 4.350 -0.001 0.000 0.270 149 T C 1.187 175.950 174.700 0.106 0.000 1.126 149 T CA 1.041 63.119 62.100 -0.037 0.000 1.105 149 T CB -0.042 68.555 68.868 -0.451 0.000 0.884 149 T HN 0.322 nan 8.240 nan 0.000 0.522 150 Q N 1.012 120.900 119.800 0.146 0.000 2.432 150 Q HA 0.203 4.543 4.340 -0.001 0.000 0.205 150 Q C 0.873 176.943 176.000 0.116 0.000 0.945 150 Q CA 0.070 55.958 55.803 0.140 0.000 0.924 150 Q CB 0.007 28.845 28.738 0.166 0.000 1.016 150 Q HN 0.455 nan 8.270 nan 0.000 0.503 151 N N 0.794 119.569 118.700 0.123 0.000 2.399 151 N HA -0.042 4.698 4.740 -0.001 0.000 0.259 151 N C 0.533 176.097 175.510 0.089 0.000 1.160 151 N CA 0.347 53.463 53.050 0.110 0.000 0.946 151 N CB 1.017 39.586 38.487 0.138 0.000 1.156 151 N HN 0.215 nan 8.380 nan 0.000 0.489 152 T N 0.994 115.585 114.554 0.061 0.000 2.869 152 T HA -0.241 4.109 4.350 -0.001 0.000 0.270 152 T C 1.400 176.117 174.700 0.029 0.000 1.082 152 T CA 1.270 63.388 62.100 0.031 0.000 1.123 152 T CB -0.010 68.871 68.868 0.020 0.000 0.856 152 T HN 0.609 nan 8.240 nan 0.000 0.499 153 Q N 0.691 120.525 119.800 0.057 0.000 2.137 153 Q HA -0.025 4.315 4.340 -0.001 0.000 0.198 153 Q C 2.546 178.592 176.000 0.077 0.000 0.960 153 Q CA 1.354 57.194 55.803 0.062 0.000 0.847 153 Q CB -0.151 28.631 28.738 0.073 0.000 0.915 153 Q HN 0.660 nan 8.270 nan 0.000 0.448 154 V N -1.671 118.306 119.914 0.105 0.000 2.427 154 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 154 V C 1.936 177.998 176.094 -0.053 0.000 1.051 154 V CA 1.701 64.050 62.300 0.082 0.000 1.048 154 V CB -0.762 31.187 31.823 0.210 0.000 0.666 154 V HN 0.320 nan 8.190 nan 0.000 0.456 155 Q N 1.542 121.325 119.800 -0.029 0.000 2.061 155 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 155 Q C 2.611 178.502 176.000 -0.182 0.000 0.984 155 Q CA 2.757 58.473 55.803 -0.144 0.000 0.846 155 Q CB -0.329 28.319 28.738 -0.150 0.000 0.902 155 Q HN 0.933 nan 8.270 nan 0.000 0.421 156 S N -0.405 115.242 115.700 -0.089 0.000 2.383 156 S HA -0.207 4.263 4.470 -0.001 0.000 0.227 156 S C 1.814 176.386 174.600 -0.048 0.000 1.026 156 S CA 1.079 59.238 58.200 -0.068 0.000 0.981 156 S CB -0.685 62.505 63.200 -0.016 0.000 0.818 156 S HN 0.477 nan 8.310 nan 0.000 0.472 157 Y N 2.658 122.862 120.300 -0.160 0.000 2.114 157 Y HA 0.005 4.554 4.550 -0.001 0.000 0.284 157 Y C 1.996 177.738 175.900 -0.264 0.000 1.143 157 Y CA 1.287 59.280 58.100 -0.177 0.000 1.135 157 Y CB -0.563 37.782 38.460 -0.190 0.000 0.980 157 Y HN 0.191 nan 8.280 nan 0.000 0.499 158 L N 0.223 121.159 121.223 -0.478 0.000 2.027 158 L HA -0.204 4.136 4.340 -0.001 0.000 0.206 158 L C 2.607 179.282 176.870 -0.324 0.000 1.074 158 L CA 1.865 56.333 54.840 -0.619 0.000 0.745 158 L CB -0.625 41.055 42.059 -0.631 0.000 0.898 158 L HN 0.123 nan 8.230 nan 0.000 0.433 159 K N 0.342 120.566 120.400 -0.292 0.000 2.147 159 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 159 K C 2.356 178.867 176.600 -0.148 0.000 1.049 159 K CA 1.120 57.270 56.287 -0.227 0.000 0.936 159 K CB -0.021 32.339 32.500 -0.233 0.000 0.722 159 K HN 0.119 nan 8.250 nan 0.000 0.446 160 R N 0.008 120.424 120.500 -0.140 0.000 2.096 160 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 160 R C 2.169 178.425 176.300 -0.073 0.000 1.127 160 R CA 1.459 57.506 56.100 -0.088 0.000 0.968 160 R CB -0.357 29.900 30.300 -0.071 0.000 0.861 160 R HN 0.266 nan 8.270 nan 0.000 0.440 161 F N 1.461 121.260 119.950 -0.252 0.000 2.102 161 F HA -0.169 4.357 4.527 -0.000 0.000 0.298 161 F C 1.803 177.563 175.800 -0.067 0.000 1.105 161 F CA 1.457 59.353 58.000 -0.173 0.000 1.239 161 F CB -0.461 38.404 39.000 -0.225 0.000 0.991 161 F HN -0.044 nan 8.300 nan 0.000 0.474 162 L N 0.298 121.308 121.223 -0.356 0.000 2.012 162 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 162 L C 2.454 179.295 176.870 -0.047 0.000 1.073 162 L CA 1.941 56.552 54.840 -0.382 0.000 0.748 162 L CB -0.976 40.836 42.059 -0.411 0.000 0.891 162 L HN 0.190 nan 8.230 nan 0.000 0.431 163 E N -0.206 119.967 120.200 -0.045 0.000 2.160 163 E HA -0.279 4.071 4.350 -0.001 0.000 0.195 163 E C 2.202 178.798 176.600 -0.007 0.000 0.991 163 E CA 1.124 57.531 56.400 0.012 0.000 0.810 163 E CB -0.100 29.596 29.700 -0.007 0.000 0.742 163 E HN 0.275 nan 8.360 nan 0.000 0.466 164 R N 1.275 121.735 120.500 -0.066 0.000 2.066 164 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 164 R C 2.145 178.424 176.300 -0.034 0.000 1.131 164 R CA 1.655 57.725 56.100 -0.049 0.000 0.955 164 R CB -0.614 29.652 30.300 -0.057 0.000 0.851 164 R HN 0.128 nan 8.270 nan 0.000 0.432 165 A N 0.890 123.638 122.820 -0.119 0.000 1.892 165 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 165 A C 2.004 179.650 177.584 0.102 0.000 1.188 165 A CA 1.541 53.590 52.037 0.020 0.000 0.631 165 A CB -0.679 18.304 19.000 -0.027 0.000 0.822 165 A HN 0.319 nan 8.150 nan 0.000 0.447 166 L N 0.467 121.736 121.223 0.076 0.000 2.083 166 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 166 L C 1.917 178.792 176.870 0.008 0.000 1.083 166 L CA 1.653 56.507 54.840 0.023 0.000 0.752 166 L CB -1.751 40.339 42.059 0.052 0.000 0.899 166 L HN 0.434 nan 8.230 nan 0.000 0.433 167 N N -0.115 118.596 118.700 0.018 0.000 2.331 167 N HA -0.127 4.613 4.740 -0.001 0.000 0.180 167 N C 1.104 176.613 175.510 -0.002 0.000 1.019 167 N CA 0.822 53.876 53.050 0.006 0.000 0.881 167 N CB -0.071 38.422 38.487 0.010 0.000 0.972 167 N HN 0.351 nan 8.380 nan 0.000 0.435 168 D N -0.516 119.899 120.400 0.025 0.000 2.349 168 D HA 0.111 4.751 4.640 -0.001 0.000 0.224 168 D C 1.288 177.500 176.300 -0.146 0.000 1.029 168 D CA 0.493 54.495 54.000 0.002 0.000 0.879 168 D CB 0.289 41.193 40.800 0.174 0.000 0.906 168 D HN 0.401 nan 8.370 nan 0.000 0.528 169 G N -0.036 108.691 108.800 -0.121 0.000 2.229 169 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.189 169 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.189 169 G C 0.549 175.340 174.900 -0.182 0.000 1.000 169 G CA -0.013 44.975 45.100 -0.187 0.000 0.663 169 G HN 0.529 nan 8.290 nan 0.000 0.493 170 A N 0.294 123.049 122.820 -0.108 0.000 2.425 170 A HA 0.555 4.874 4.320 -0.001 0.000 0.242 170 A C 0.885 178.378 177.584 -0.152 0.000 1.077 170 A CA 1.046 53.033 52.037 -0.083 0.000 0.781 170 A CB 0.300 19.302 19.000 0.002 0.000 1.020 170 A HN 0.215 nan 8.150 nan 0.000 0.494 171 D N 0.126 120.421 120.400 -0.175 0.000 2.498 171 D HA 0.286 4.926 4.640 -0.001 0.000 0.223 171 D C 0.597 176.780 176.300 -0.194 0.000 1.125 171 D CA 1.142 55.058 54.000 -0.140 0.000 0.835 171 D CB 0.986 41.754 40.800 -0.053 0.000 1.086 171 D HN 0.757 nan 8.370 nan 0.000 0.510 172 G N 0.042 108.623 108.800 -0.365 0.000 2.608 172 G HA2 0.508 4.467 3.960 -0.001 0.000 0.291 172 G HA3 0.508 4.467 3.960 -0.001 0.000 0.291 172 G C -1.914 172.586 174.900 -0.666 0.000 1.425 172 G CA -0.658 44.219 45.100 -0.373 0.000 0.787 172 G HN -0.089 nan 8.290 nan 0.000 0.484 173 F N -0.434 119.456 119.950 -0.100 0.000 2.603 173 F HA 0.760 5.287 4.527 -0.001 0.000 0.317 173 F C 0.184 175.685 175.800 -0.499 0.000 1.066 173 F CA -1.069 56.719 58.000 -0.354 0.000 0.941 173 F CB 2.541 41.092 39.000 -0.747 0.000 1.291 173 F HN 0.357 nan 8.300 nan 0.000 0.472 174 R N 2.317 122.634 120.500 -0.304 0.000 2.422 174 R HA 0.370 4.710 4.340 -0.001 0.000 0.307 174 R C -2.049 174.015 176.300 -0.394 0.000 1.004 174 R CA -0.442 55.315 56.100 -0.573 0.000 0.882 174 R CB 0.326 30.445 30.300 -0.302 0.000 1.164 174 R HN 0.499 nan 8.270 nan 0.000 0.489 175 F N 3.112 123.011 119.950 -0.086 0.000 2.464 175 F HA 0.132 4.659 4.527 -0.001 0.000 0.353 175 F C 0.931 176.804 175.800 0.122 0.000 1.191 175 F CA -0.557 57.510 58.000 0.112 0.000 1.147 175 F CB 0.273 39.401 39.000 0.215 0.000 1.294 175 F HN 0.487 nan 8.300 nan 0.000 0.583 176 D N 2.888 123.499 120.400 0.352 0.000 2.525 176 D HA 0.252 4.891 4.640 -0.001 0.000 0.235 176 D C 0.809 177.328 176.300 0.365 0.000 1.137 176 D CA 0.767 54.972 54.000 0.342 0.000 0.868 176 D CB 0.719 41.766 40.800 0.412 0.000 1.180 176 D HN 0.842 nan 8.370 nan 0.000 0.465 177 A N 2.827 125.853 122.820 0.344 0.000 2.665 177 A HA -0.192 4.128 4.320 -0.001 0.000 0.301 177 A C 1.751 179.565 177.584 0.384 0.000 1.509 177 A CA 1.405 53.705 52.037 0.437 0.000 0.789 177 A CB -2.054 17.272 19.000 0.543 0.000 1.024 177 A HN 0.926 nan 8.150 nan 0.000 0.460 178 A N -0.359 122.604 122.820 0.238 0.000 2.024 178 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 178 A C 1.889 179.446 177.584 -0.044 0.000 1.164 178 A CA 2.115 54.257 52.037 0.174 0.000 0.643 178 A CB -0.321 18.585 19.000 -0.156 0.000 0.806 178 A HN 0.862 nan 8.150 nan 0.000 0.451 179 K N -0.837 119.437 120.400 -0.210 0.000 2.442 179 K HA -0.126 4.194 4.320 -0.001 0.000 0.198 179 K C 0.703 177.223 176.600 -0.134 0.000 1.042 179 K CA 0.962 57.072 56.287 -0.295 0.000 0.958 179 K CB -0.178 32.138 32.500 -0.307 0.000 0.766 179 K HN 0.669 nan 8.250 nan 0.000 0.474 180 H N -0.232 118.951 119.070 0.190 0.000 2.519 180 H HA 0.188 4.743 4.556 -0.001 0.000 0.289 180 H C -0.303 175.115 175.328 0.150 0.000 1.040 180 H CA 0.211 56.345 56.048 0.143 0.000 1.165 180 H CB 0.227 30.058 29.762 0.115 0.000 1.462 180 H HN 0.092 nan 8.280 nan 0.000 0.555 181 I N 3.101 123.873 120.570 0.337 0.000 2.418 181 I HA 0.045 4.215 4.170 -0.001 0.000 0.287 181 I C 0.418 176.768 176.117 0.388 0.000 1.008 181 I CA -1.012 60.405 61.300 0.195 0.000 1.104 181 I CB 1.933 39.863 38.000 -0.118 0.000 1.264 181 I HN 0.089 nan 8.210 nan 0.000 0.438 182 E N 7.469 127.805 120.200 0.225 0.000 2.458 182 E HA 0.136 4.486 4.350 -0.001 0.000 0.264 182 E C -1.136 175.618 176.600 0.258 0.000 1.097 182 E CA 0.109 56.667 56.400 0.262 0.000 0.973 182 E CB 1.179 31.048 29.700 0.282 0.000 0.963 182 E HN 0.467 nan 8.360 nan 0.000 0.451 183 L N 1.928 123.241 121.223 0.150 0.000 2.331 183 L HA 0.262 4.602 4.340 -0.001 0.000 0.268 183 L C -1.614 175.273 176.870 0.029 0.000 1.015 183 L CA -2.372 52.518 54.840 0.083 0.000 0.807 183 L CB 1.423 43.433 42.059 -0.083 0.000 1.293 183 L HN 0.321 nan 8.230 nan 0.000 0.451 184 P HA -0.173 nan 4.420 nan 0.000 0.217 184 P C 0.322 177.611 177.300 -0.018 0.000 1.148 184 P CA 1.241 64.353 63.100 0.019 0.000 0.828 184 P CB 0.061 31.800 31.700 0.065 0.000 0.783 185 D N -2.308 118.078 120.400 -0.023 0.000 2.342 185 D HA -0.022 4.618 4.640 -0.001 0.000 0.221 185 D C -0.288 175.943 176.300 -0.116 0.000 1.101 185 D CA 0.094 54.060 54.000 -0.055 0.000 0.837 185 D CB -0.629 40.157 40.800 -0.023 0.000 0.938 185 D HN 0.047 nan 8.370 nan 0.000 0.508 186 D N 1.735 122.027 120.400 -0.180 0.000 2.551 186 D HA 0.305 4.945 4.640 -0.001 0.000 0.223 186 D C 1.422 177.296 176.300 -0.709 0.000 1.144 186 D CA 0.448 54.264 54.000 -0.307 0.000 1.025 186 D CB 0.160 40.844 40.800 -0.193 0.000 1.085 186 D HN 0.393 nan 8.370 nan 0.000 0.506 187 G N 1.894 110.462 108.800 -0.387 0.000 2.574 187 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.282 187 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.282 187 G C 0.993 175.697 174.900 -0.327 0.000 1.257 187 G CA 0.388 45.284 45.100 -0.339 0.000 0.956 187 G HN 0.487 nan 8.290 nan 0.000 0.560 188 S N -0.552 115.030 115.700 -0.198 0.000 2.593 188 S HA 0.265 4.734 4.470 -0.001 0.000 0.217 188 S C 1.260 175.867 174.600 0.011 0.000 0.966 188 S CA 1.325 59.488 58.200 -0.063 0.000 0.914 188 S CB -0.131 63.080 63.200 0.019 0.000 0.776 188 S HN 1.558 nan 8.310 nan 0.000 0.523 189 Y N -0.297 120.048 120.300 0.076 0.000 2.636 189 Y HA 0.706 5.256 4.550 -0.001 0.000 0.260 189 Y C 0.774 176.716 175.900 0.069 0.000 1.177 189 Y CA -1.567 56.584 58.100 0.086 0.000 1.209 189 Y CB -0.680 37.868 38.460 0.147 0.000 1.166 189 Y HN 0.141 nan 8.280 nan 0.000 0.531 190 G N 1.057 109.773 108.800 -0.139 0.000 2.634 190 G HA2 0.452 4.411 3.960 -0.001 0.000 0.255 190 G HA3 0.452 4.411 3.960 -0.001 0.000 0.255 190 G C -0.432 174.488 174.900 0.033 0.000 1.205 190 G CA 0.184 45.248 45.100 -0.060 0.000 0.884 190 G HN 0.542 nan 8.290 nan 0.000 0.549 191 S N -1.088 114.640 115.700 0.046 0.000 2.705 191 S HA 0.407 4.877 4.470 -0.001 0.000 0.280 191 S C -0.215 174.403 174.600 0.029 0.000 1.174 191 S CA -0.780 57.451 58.200 0.051 0.000 0.823 191 S CB 2.024 65.273 63.200 0.082 0.000 1.162 191 S HN 0.362 nan 8.310 nan 0.000 0.487 192 Q N 0.135 119.943 119.800 0.013 0.000 2.212 192 Q HA 0.299 4.638 4.340 -0.001 0.000 0.213 192 Q C 0.634 176.578 176.000 -0.093 0.000 0.874 192 Q CA -0.232 55.554 55.803 -0.028 0.000 0.965 192 Q CB -0.421 28.302 28.738 -0.024 0.000 1.074 192 Q HN 0.754 nan 8.270 nan 0.000 0.473 193 F N 0.018 119.827 119.950 -0.236 0.000 2.025 193 F HA -0.271 4.255 4.527 -0.000 0.000 0.297 193 F C 1.529 177.044 175.800 -0.475 0.000 1.132 193 F CA 1.925 59.679 58.000 -0.410 0.000 1.191 193 F CB -0.128 38.515 39.000 -0.596 0.000 0.963 193 F HN 0.141 nan 8.300 nan 0.000 0.481 194 W N 0.378 121.625 121.300 -0.089 0.000 2.355 194 W HA -0.134 4.525 4.660 -0.001 0.000 0.309 194 W C -0.428 175.831 176.519 -0.434 0.000 1.206 194 W CA 0.864 58.013 57.345 -0.326 0.000 1.284 194 W CB -2.004 27.198 29.460 -0.430 0.000 1.145 194 W HN 0.078 nan 8.180 nan 0.000 0.502 195 P HA -0.210 nan 4.420 nan 0.000 0.216 195 P C 1.145 178.426 177.300 -0.032 0.000 1.150 195 P CA 1.934 65.015 63.100 -0.032 0.000 0.837 195 P CB -0.060 31.659 31.700 0.032 0.000 0.786 196 N N 0.274 118.883 118.700 -0.151 0.000 2.092 196 N HA -0.131 4.609 4.740 -0.001 0.000 0.189 196 N C 1.508 176.877 175.510 -0.236 0.000 1.040 196 N CA 1.368 54.306 53.050 -0.186 0.000 0.845 196 N CB -0.929 37.411 38.487 -0.245 0.000 1.017 196 N HN 0.014 nan 8.380 nan 0.000 0.426 197 I N -0.556 119.744 120.570 -0.450 0.000 2.614 197 I HA -0.024 4.146 4.170 -0.001 0.000 0.258 197 I C 1.626 177.667 176.117 -0.128 0.000 1.189 197 I CA 1.726 62.770 61.300 -0.426 0.000 1.462 197 I CB -1.359 36.129 38.000 -0.853 0.000 1.092 197 I HN 0.214 nan 8.210 nan 0.000 0.442 198 T N -1.824 112.724 114.554 -0.010 0.000 3.148 198 T HA 0.066 4.416 4.350 -0.001 0.000 0.253 198 T C 1.008 175.804 174.700 0.159 0.000 1.134 198 T CA 0.391 62.595 62.100 0.174 0.000 1.051 198 T CB -1.000 68.019 68.868 0.250 0.000 0.959 198 T HN 0.425 nan 8.240 nan 0.000 0.525 199 N N 2.993 121.741 118.700 0.081 0.000 3.298 199 N HA 0.186 4.925 4.740 -0.001 0.000 0.292 199 N C -0.048 175.506 175.510 0.074 0.000 1.271 199 N CA -0.124 52.972 53.050 0.076 0.000 1.184 199 N CB -0.080 38.431 38.487 0.040 0.000 1.452 199 N HN 0.615 nan 8.380 nan 0.000 0.534 200 T N -2.785 111.842 114.554 0.122 0.000 2.724 200 T HA 0.348 4.698 4.350 -0.001 0.000 0.274 200 T C 0.911 175.682 174.700 0.117 0.000 0.984 200 T CA -0.361 61.815 62.100 0.127 0.000 1.024 200 T CB 0.478 69.474 68.868 0.213 0.000 1.320 200 T HN 0.120 nan 8.240 nan 0.000 0.555 201 S N -0.556 115.206 115.700 0.103 0.000 2.605 201 S HA 0.462 4.932 4.470 -0.001 0.000 0.217 201 S C 1.027 175.669 174.600 0.071 0.000 0.958 201 S CA -0.281 57.963 58.200 0.074 0.000 0.919 201 S CB -0.985 62.244 63.200 0.048 0.000 0.780 201 S HN 1.106 nan 8.310 nan 0.000 0.507 202 A N 1.622 124.504 122.820 0.103 0.000 2.546 202 A HA 0.202 4.521 4.320 -0.001 0.000 0.243 202 A C 1.065 178.697 177.584 0.081 0.000 1.063 202 A CA -0.095 51.973 52.037 0.053 0.000 0.757 202 A CB 0.031 19.100 19.000 0.115 0.000 0.991 202 A HN 0.581 nan 8.150 nan 0.000 0.503 203 E N 0.646 120.887 120.200 0.069 0.000 2.112 203 E HA 0.060 4.410 4.350 -0.001 0.000 0.190 203 E C -0.444 176.295 176.600 0.232 0.000 0.979 203 E CA 0.819 57.292 56.400 0.122 0.000 0.814 203 E CB 0.207 29.965 29.700 0.097 0.000 0.762 203 E HN 0.637 nan 8.360 nan 0.000 0.460 204 F N 1.116 121.089 119.950 0.038 0.000 2.581 204 F HA 0.238 4.764 4.527 -0.001 0.000 0.311 204 F C -1.749 174.126 175.800 0.124 0.000 1.113 204 F CA -0.722 57.326 58.000 0.080 0.000 0.935 204 F CB 1.560 40.596 39.000 0.061 0.000 1.232 204 F HN -0.227 nan 8.300 nan 0.000 0.445 205 Q N 5.738 125.186 119.800 -0.586 0.000 2.284 205 Q HA 0.481 4.821 4.340 -0.001 0.000 0.269 205 Q C -2.166 173.624 176.000 -0.349 0.000 1.026 205 Q CA -0.935 54.676 55.803 -0.320 0.000 0.831 205 Q CB 2.817 31.644 28.738 0.149 0.000 1.322 205 Q HN 0.733 nan 8.270 nan 0.000 0.419 206 Y N -0.940 119.133 120.300 -0.379 0.000 2.605 206 Y HA 0.906 5.456 4.550 -0.001 0.000 0.343 206 Y C -0.830 175.084 175.900 0.024 0.000 1.036 206 Y CA -1.036 56.950 58.100 -0.190 0.000 1.065 206 Y CB 1.715 40.065 38.460 -0.184 0.000 1.288 206 Y HN 0.781 nan 8.280 nan 0.000 0.481 207 G N 1.012 109.817 108.800 0.008 0.000 2.513 207 G HA2 0.370 4.330 3.960 -0.001 0.000 0.317 207 G HA3 0.370 4.330 3.960 -0.001 0.000 0.317 207 G C -1.595 173.275 174.900 -0.050 0.000 1.277 207 G CA -1.006 44.052 45.100 -0.070 0.000 0.955 207 G HN 0.819 nan 8.290 nan 0.000 0.484 208 E N 2.312 122.500 120.200 -0.020 0.000 2.081 208 E HA 0.153 4.502 4.350 -0.001 0.000 0.270 208 E C -0.598 176.013 176.600 0.018 0.000 1.180 208 E CA -0.065 56.392 56.400 0.094 0.000 0.926 208 E CB 0.203 30.006 29.700 0.172 0.000 1.035 208 E HN 0.308 nan 8.360 nan 0.000 0.418 209 I N 6.974 127.532 120.570 -0.020 0.000 2.502 209 I HA 0.177 4.346 4.170 -0.001 0.000 0.276 209 I C -0.154 175.966 176.117 0.004 0.000 1.057 209 I CA -0.521 60.720 61.300 -0.099 0.000 1.163 209 I CB 0.854 38.707 38.000 -0.245 0.000 1.288 209 I HN 0.373 nan 8.210 nan 0.000 0.479 210 L N 5.632 126.894 121.223 0.065 0.000 2.410 210 L HA 0.189 4.528 4.340 -0.001 0.000 0.273 210 L C 0.509 177.418 176.870 0.065 0.000 1.144 210 L CA -0.164 54.732 54.840 0.093 0.000 0.863 210 L CB 0.130 42.255 42.059 0.110 0.000 1.140 210 L HN 0.550 nan 8.230 nan 0.000 0.463 211 Q N 3.066 122.901 119.800 0.058 0.000 2.332 211 Q HA 0.220 4.560 4.340 -0.001 0.000 0.263 211 Q C -0.896 175.136 176.000 0.055 0.000 0.979 211 Q CA 0.005 55.840 55.803 0.055 0.000 0.885 211 Q CB 0.991 29.756 28.738 0.045 0.000 1.218 211 Q HN 0.642 nan 8.270 nan 0.000 0.405 212 D N -1.298 119.143 120.400 0.069 0.000 2.738 212 D HA 0.002 4.642 4.640 -0.001 0.000 0.308 212 D C 0.155 176.505 176.300 0.083 0.000 1.311 212 D CA -0.287 53.755 54.000 0.070 0.000 0.799 212 D CB -0.123 40.729 40.800 0.087 0.000 1.332 212 D HN 0.320 nan 8.370 nan 0.000 0.441 213 S N -1.122 114.627 115.700 0.081 0.000 2.462 213 S HA -0.082 4.388 4.470 -0.001 0.000 0.243 213 S C 1.389 176.046 174.600 0.095 0.000 1.003 213 S CA 1.100 59.349 58.200 0.081 0.000 0.970 213 S CB -0.507 62.739 63.200 0.076 0.000 0.762 213 S HN 0.966 nan 8.310 nan 0.000 0.510 214 A N 0.775 123.665 122.820 0.117 0.000 2.603 214 A HA 0.532 4.852 4.320 -0.001 0.000 0.277 214 A C 1.704 179.374 177.584 0.142 0.000 1.158 214 A CA 0.318 52.431 52.037 0.126 0.000 0.962 214 A CB -0.150 18.932 19.000 0.136 0.000 1.189 214 A HN 0.598 nan 8.150 nan 0.000 0.552 215 S N 0.552 116.336 115.700 0.139 0.000 2.507 215 S HA -0.077 4.393 4.470 -0.001 0.000 0.235 215 S C 0.929 175.669 174.600 0.233 0.000 0.988 215 S CA 0.385 58.680 58.200 0.158 0.000 0.944 215 S CB -0.416 62.849 63.200 0.109 0.000 0.762 215 S HN 0.519 nan 8.310 nan 0.000 0.526 216 R N 1.212 121.818 120.500 0.175 0.000 3.333 216 R HA -0.146 4.193 4.340 -0.001 0.000 0.256 216 R C -0.438 175.992 176.300 0.216 0.000 1.010 216 R CA 0.884 57.078 56.100 0.156 0.000 0.680 216 R CB -2.494 27.868 30.300 0.104 0.000 1.102 216 R HN 0.570 nan 8.270 nan 0.000 0.440 217 D N 0.833 121.331 120.400 0.163 0.000 2.103 217 D HA -0.207 4.433 4.640 -0.001 0.000 0.190 217 D C 1.855 178.226 176.300 0.118 0.000 0.997 217 D CA 2.078 56.161 54.000 0.139 0.000 0.833 217 D CB -0.150 40.691 40.800 0.068 0.000 0.961 217 D HN 0.558 nan 8.370 nan 0.000 0.447 218 A N 1.213 124.075 122.820 0.070 0.000 1.978 218 A HA -0.057 4.263 4.320 -0.001 0.000 0.220 218 A C 2.359 179.959 177.584 0.026 0.000 1.170 218 A CA 2.352 54.411 52.037 0.037 0.000 0.636 218 A CB -0.673 18.340 19.000 0.021 0.000 0.810 218 A HN 0.269 nan 8.150 nan 0.000 0.448 219 A N -1.213 121.620 122.820 0.022 0.000 1.858 219 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 219 A C 2.084 179.644 177.584 -0.040 0.000 1.190 219 A CA 1.637 53.648 52.037 -0.044 0.000 0.617 219 A CB -0.862 18.068 19.000 -0.116 0.000 0.827 219 A HN 0.567 nan 8.150 nan 0.000 0.443 220 Y N -0.095 120.220 120.300 0.024 0.000 2.242 220 Y HA -0.052 4.498 4.550 -0.001 0.000 0.291 220 Y C 2.847 178.745 175.900 -0.004 0.000 1.137 220 Y CA 0.765 58.859 58.100 -0.010 0.000 1.181 220 Y CB -0.513 37.887 38.460 -0.100 0.000 0.989 220 Y HN 0.329 nan 8.280 nan 0.000 0.527 221 A N 0.242 123.137 122.820 0.126 0.000 2.131 221 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 221 A C 1.953 179.532 177.584 -0.008 0.000 1.158 221 A CA 1.724 53.790 52.037 0.049 0.000 0.665 221 A CB -0.587 18.424 19.000 0.019 0.000 0.795 221 A HN 0.471 nan 8.150 nan 0.000 0.460 222 N N -1.630 117.025 118.700 -0.074 0.000 2.396 222 N HA -0.086 4.654 4.740 -0.001 0.000 0.180 222 N C 0.632 175.923 175.510 -0.365 0.000 1.028 222 N CA 1.228 54.124 53.050 -0.257 0.000 0.893 222 N CB -0.208 38.029 38.487 -0.418 0.000 0.967 222 N HN 0.709 nan 8.380 nan 0.000 0.440 223 Y N -0.310 119.992 120.300 0.004 0.000 2.430 223 Y HA 0.335 4.884 4.550 -0.001 0.000 0.248 223 Y C 0.982 176.898 175.900 0.026 0.000 1.108 223 Y CA -0.275 57.838 58.100 0.022 0.000 1.264 223 Y CB 0.428 38.897 38.460 0.016 0.000 1.172 223 Y HN -0.070 nan 8.280 nan 0.000 0.520 224 M N -2.723 116.958 119.600 0.135 0.000 3.012 224 M HA 0.435 4.915 4.480 -0.001 0.000 0.272 224 M C -2.128 174.201 176.300 0.050 0.000 1.187 224 M CA -0.970 54.382 55.300 0.086 0.000 0.813 224 M CB 1.558 34.216 32.600 0.097 0.000 1.626 224 M HN -0.333 nan 8.290 nan 0.000 0.507 225 D N 1.263 121.673 120.400 0.018 0.000 2.354 225 D HA 0.633 5.273 4.640 -0.001 0.000 0.247 225 D C -0.584 175.769 176.300 0.089 0.000 1.138 225 D CA 0.006 54.033 54.000 0.045 0.000 0.958 225 D CB 1.743 42.576 40.800 0.056 0.000 1.144 225 D HN 0.653 nan 8.370 nan 0.000 0.458 226 V N -2.246 117.699 119.914 0.051 0.000 3.102 226 V HA 0.738 4.857 4.120 -0.001 0.000 0.312 226 V C -0.141 175.945 176.094 -0.012 0.000 1.135 226 V CA -1.015 61.312 62.300 0.045 0.000 1.022 226 V CB 1.492 33.315 31.823 -0.001 0.000 1.056 226 V HN 0.635 nan 8.190 nan 0.000 0.436 227 T N 0.333 114.876 114.554 -0.019 0.000 2.869 227 T HA 0.674 5.024 4.350 -0.001 0.000 0.295 227 T C 0.361 174.883 174.700 -0.297 0.000 0.987 227 T CA 0.181 62.148 62.100 -0.221 0.000 1.109 227 T CB 1.199 69.955 68.868 -0.185 0.000 0.932 227 T HN 1.766 nan 8.240 nan 0.000 0.518 228 A N 3.001 125.554 122.820 -0.445 0.000 3.157 228 A HA 0.457 4.777 4.320 -0.001 0.000 0.276 228 A C 1.753 179.169 177.584 -0.280 0.000 1.524 228 A CA -0.293 51.580 52.037 -0.274 0.000 1.236 228 A CB -0.873 18.008 19.000 -0.199 0.000 1.173 228 A HN 1.038 nan 8.150 nan 0.000 0.595 229 S N 1.372 116.957 115.700 -0.191 0.000 2.370 229 S HA -0.243 4.227 4.470 -0.001 0.000 0.226 229 S C 1.629 176.317 174.600 0.147 0.000 1.033 229 S CA 1.649 59.883 58.200 0.057 0.000 1.011 229 S CB -0.469 62.838 63.200 0.179 0.000 0.852 229 S HN 0.644 nan 8.310 nan 0.000 0.457 230 N N 1.014 119.777 118.700 0.105 0.000 2.069 230 N HA -0.110 4.629 4.740 -0.001 0.000 0.191 230 N C 1.489 177.114 175.510 0.191 0.000 1.031 230 N CA 1.656 54.788 53.050 0.135 0.000 0.852 230 N CB -0.971 37.575 38.487 0.097 0.000 1.018 230 N HN 0.569 nan 8.380 nan 0.000 0.423 231 Y N 1.664 121.983 120.300 0.032 0.000 2.193 231 Y HA -0.147 4.402 4.550 -0.001 0.000 0.285 231 Y C 2.323 178.272 175.900 0.082 0.000 1.166 231 Y CA 1.607 59.732 58.100 0.042 0.000 1.181 231 Y CB -0.793 37.700 38.460 0.054 0.000 0.976 231 Y HN 0.064 nan 8.280 nan 0.000 0.520 232 G N -1.316 107.541 108.800 0.094 0.000 2.418 232 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.217 232 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.217 232 G C 1.756 176.728 174.900 0.119 0.000 1.158 232 G CA 1.097 46.304 45.100 0.179 0.000 0.771 232 G HN 0.524 nan 8.290 nan 0.000 0.545 233 H N 0.853 119.974 119.070 0.085 0.000 2.428 233 H HA 0.041 4.597 4.556 -0.001 0.000 0.296 233 H C 2.620 177.956 175.328 0.012 0.000 1.062 233 H CA 1.431 57.517 56.048 0.062 0.000 1.350 233 H CB 0.017 29.819 29.762 0.067 0.000 1.403 233 H HN 0.296 nan 8.280 nan 0.000 0.533 234 S N 0.675 116.445 115.700 0.117 0.000 2.368 234 S HA -0.098 4.371 4.470 -0.001 0.000 0.225 234 S C 2.321 176.858 174.600 -0.105 0.000 1.030 234 S CA 0.987 59.207 58.200 0.033 0.000 0.999 234 S CB 0.010 63.216 63.200 0.010 0.000 0.844 234 S HN 0.313 nan 8.310 nan 0.000 0.459 235 I N 1.548 121.965 120.570 -0.257 0.000 2.142 235 I HA -0.108 4.062 4.170 -0.001 0.000 0.240 235 I C 2.564 178.624 176.117 -0.095 0.000 1.078 235 I CA 1.327 62.479 61.300 -0.246 0.000 1.343 235 I CB -1.101 36.707 38.000 -0.321 0.000 1.046 235 I HN 0.243 nan 8.210 nan 0.000 0.405 236 R N 0.548 121.005 120.500 -0.071 0.000 2.096 236 R HA -0.171 4.169 4.340 -0.001 0.000 0.240 236 R C 2.573 178.925 176.300 0.086 0.000 1.139 236 R CA 2.117 58.237 56.100 0.033 0.000 0.952 236 R CB -0.174 30.108 30.300 -0.030 0.000 0.854 236 R HN 0.277 nan 8.270 nan 0.000 0.436 237 S N 0.191 115.853 115.700 -0.063 0.000 2.370 237 S HA -0.204 4.265 4.470 -0.001 0.000 0.226 237 S C 1.985 176.587 174.600 0.004 0.000 1.033 237 S CA 1.290 59.467 58.200 -0.039 0.000 1.011 237 S CB -0.283 62.925 63.200 0.014 0.000 0.852 237 S HN 0.538 nan 8.310 nan 0.000 0.457 238 A N 1.571 124.396 122.820 0.007 0.000 1.883 238 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 238 A C 2.140 179.750 177.584 0.043 0.000 1.186 238 A CA 1.325 53.369 52.037 0.012 0.000 0.624 238 A CB -0.810 18.178 19.000 -0.020 0.000 0.822 238 A HN 0.460 nan 8.150 nan 0.000 0.444 239 L N -1.050 120.225 121.223 0.086 0.000 2.046 239 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 239 L C 2.619 179.629 176.870 0.234 0.000 1.077 239 L CA 1.848 56.788 54.840 0.166 0.000 0.747 239 L CB -0.501 41.678 42.059 0.200 0.000 0.896 239 L HN 0.338 nan 8.230 nan 0.000 0.432 240 K N 0.820 121.349 120.400 0.216 0.000 2.032 240 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 240 K C 1.646 178.190 176.600 -0.093 0.000 1.048 240 K CA 1.596 57.807 56.287 -0.127 0.000 0.927 240 K CB -0.162 32.086 32.500 -0.419 0.000 0.712 240 K HN 0.241 nan 8.250 nan 0.000 0.441 241 N N 1.065 119.737 118.700 -0.046 0.000 2.398 241 N HA -0.009 4.731 4.740 -0.001 0.000 0.188 241 N C -0.604 174.909 175.510 0.004 0.000 1.122 241 N CA 0.258 53.289 53.050 -0.032 0.000 0.866 241 N CB 0.304 38.776 38.487 -0.025 0.000 0.970 241 N HN 0.151 nan 8.380 nan 0.000 0.462 242 R N 0.508 121.026 120.500 0.030 0.000 3.516 242 R HA -0.167 4.173 4.340 -0.001 0.000 0.271 242 R C -0.425 175.898 176.300 0.039 0.000 1.098 242 R CA 0.370 56.496 56.100 0.043 0.000 0.732 242 R CB -2.783 27.541 30.300 0.039 0.000 1.152 242 R HN 0.272 nan 8.270 nan 0.000 0.455 243 N N 0.941 119.662 118.700 0.035 0.000 2.573 243 N HA 0.203 4.943 4.740 -0.001 0.000 0.262 243 N C 0.237 175.774 175.510 0.045 0.000 1.029 243 N CA -0.446 52.627 53.050 0.038 0.000 0.882 243 N CB 0.773 39.276 38.487 0.027 0.000 1.204 243 N HN 0.215 nan 8.380 nan 0.000 0.519 244 L N 1.968 123.230 121.223 0.066 0.000 2.851 244 L HA 0.356 4.696 4.340 -0.001 0.000 0.237 244 L C 1.360 178.307 176.870 0.128 0.000 1.257 244 L CA -0.617 54.275 54.840 0.086 0.000 1.061 244 L CB -0.085 42.045 42.059 0.119 0.000 1.372 244 L HN 0.436 nan 8.230 nan 0.000 0.493 245 G N 0.391 109.244 108.800 0.089 0.000 2.272 245 G HA2 0.171 4.131 3.960 -0.001 0.000 0.247 245 G HA3 0.171 4.131 3.960 -0.001 0.000 0.247 245 G C 1.213 176.174 174.900 0.102 0.000 1.272 245 G CA -0.092 45.059 45.100 0.085 0.000 0.921 245 G HN 0.232 nan 8.290 nan 0.000 0.495 246 V N 0.762 120.745 119.914 0.115 0.000 3.186 246 V HA -0.087 4.033 4.120 -0.001 0.000 0.270 246 V C 2.082 178.227 176.094 0.085 0.000 1.149 246 V CA 1.931 64.307 62.300 0.126 0.000 1.160 246 V CB -0.321 31.563 31.823 0.101 0.000 0.758 246 V HN 0.484 nan 8.190 nan 0.000 0.516 247 S N 1.443 117.182 115.700 0.064 0.000 2.522 247 S HA 0.060 4.529 4.470 -0.001 0.000 0.227 247 S C 1.539 176.178 174.600 0.065 0.000 0.986 247 S CA 1.043 59.274 58.200 0.051 0.000 0.929 247 S CB -0.335 62.886 63.200 0.035 0.000 0.769 247 S HN 0.814 nan 8.310 nan 0.000 0.529 248 N N 1.155 119.900 118.700 0.076 0.000 2.273 248 N HA 0.220 4.960 4.740 -0.001 0.000 0.192 248 N C 0.965 176.537 175.510 0.104 0.000 1.132 248 N CA 0.358 53.459 53.050 0.085 0.000 0.887 248 N CB 0.525 39.050 38.487 0.064 0.000 1.048 248 N HN 0.535 nan 8.380 nan 0.000 0.490 249 I N -1.447 119.189 120.570 0.109 0.000 3.833 249 I HA 0.332 4.502 4.170 -0.001 0.000 0.328 249 I C 1.059 177.306 176.117 0.217 0.000 1.554 249 I CA -0.190 61.194 61.300 0.141 0.000 1.116 249 I CB 0.359 38.370 38.000 0.020 0.000 1.182 249 I HN -0.163 nan 8.210 nan 0.000 0.459 250 S N -0.711 115.060 115.700 0.118 0.000 2.527 250 S HA 0.091 4.560 4.470 -0.001 0.000 0.227 250 S C 0.788 175.260 174.600 -0.214 0.000 1.059 250 S CA 0.078 58.266 58.200 -0.020 0.000 0.919 250 S CB -0.432 62.782 63.200 0.023 0.000 0.805 250 S HN 0.622 nan 8.310 nan 0.000 0.500 251 H N 0.382 119.355 119.070 -0.161 0.000 2.548 251 H HA 0.390 4.946 4.556 -0.000 0.000 0.331 251 H C -0.136 175.045 175.328 -0.244 0.000 1.093 251 H CA -0.593 55.338 56.048 -0.195 0.000 1.367 251 H CB 0.387 30.124 29.762 -0.041 0.000 1.455 251 H HN 0.140 nan 8.280 nan 0.000 0.519 252 Y N 3.425 123.276 120.300 -0.750 0.000 2.529 252 Y HA 0.161 4.710 4.550 -0.000 0.000 0.290 252 Y C 1.684 177.282 175.900 -0.504 0.000 1.177 252 Y CA 0.643 58.344 58.100 -0.665 0.000 1.305 252 Y CB -0.636 37.483 38.460 -0.569 0.000 1.047 252 Y HN 0.901 nan 8.280 nan 0.000 0.522 253 A N 0.512 122.890 122.820 -0.737 0.000 2.640 253 A HA -0.123 4.197 4.320 -0.001 0.000 0.300 253 A C 0.634 178.190 177.584 -0.048 0.000 1.499 253 A CA 1.096 53.044 52.037 -0.149 0.000 0.759 253 A CB -1.795 17.250 19.000 0.074 0.000 1.048 253 A HN 0.310 nan 8.150 nan 0.000 0.450 254 S N -1.545 114.102 115.700 -0.088 0.000 2.547 254 S HA 0.560 5.030 4.470 -0.001 0.000 0.270 254 S C 0.115 174.735 174.600 0.033 0.000 1.150 254 S CA 0.032 58.226 58.200 -0.009 0.000 0.850 254 S CB 1.131 64.300 63.200 -0.053 0.000 1.118 254 S HN 0.278 nan 8.310 nan 0.000 0.461 255 D N 1.149 121.574 120.400 0.042 0.000 2.347 255 D HA 0.103 4.742 4.640 -0.001 0.000 0.213 255 D C 0.588 176.900 176.300 0.020 0.000 0.985 255 D CA 0.748 54.778 54.000 0.050 0.000 0.879 255 D CB 0.164 40.992 40.800 0.046 0.000 0.919 255 D HN 0.295 nan 8.370 nan 0.000 0.526 256 V N 1.826 121.733 119.914 -0.012 0.000 2.649 256 V HA 0.131 4.251 4.120 -0.001 0.000 0.292 256 V C 0.747 176.792 176.094 -0.083 0.000 1.055 256 V CA -0.675 61.599 62.300 -0.043 0.000 1.023 256 V CB 1.558 33.346 31.823 -0.058 0.000 0.992 256 V HN 0.080 nan 8.190 nan 0.000 0.480 257 S N 3.427 119.080 115.700 -0.078 0.000 2.610 257 S HA 0.541 5.010 4.470 -0.001 0.000 0.273 257 S C 1.379 175.853 174.600 -0.210 0.000 1.274 257 S CA -0.102 58.039 58.200 -0.098 0.000 1.023 257 S CB 1.506 64.681 63.200 -0.043 0.000 0.962 257 S HN 1.115 nan 8.310 nan 0.000 0.523 258 A N 1.971 124.611 122.820 -0.300 0.000 1.929 258 A HA -0.308 4.012 4.320 -0.001 0.000 0.221 258 A C 1.659 179.093 177.584 -0.250 0.000 1.211 258 A CA 2.531 54.301 52.037 -0.445 0.000 0.657 258 A CB -1.875 16.973 19.000 -0.254 0.000 0.827 258 A HN 1.082 nan 8.150 nan 0.000 0.462 259 D N -1.119 119.199 120.400 -0.136 0.000 2.389 259 D HA -0.129 4.510 4.640 -0.001 0.000 0.221 259 D C 1.076 177.349 176.300 -0.045 0.000 0.974 259 D CA 1.498 55.452 54.000 -0.076 0.000 0.923 259 D CB -0.167 40.605 40.800 -0.047 0.000 0.892 259 D HN 0.602 nan 8.370 nan 0.000 0.518 260 K N -0.704 119.651 120.400 -0.075 0.000 2.564 260 K HA 0.230 4.550 4.320 -0.001 0.000 0.201 260 K C -0.801 175.757 176.600 -0.069 0.000 1.086 260 K CA -0.623 55.647 56.287 -0.029 0.000 1.062 260 K CB 0.994 33.478 32.500 -0.027 0.000 0.849 260 K HN 0.028 nan 8.250 nan 0.000 0.529 261 L N 1.324 122.454 121.223 -0.154 0.000 2.334 261 L HA 0.415 4.755 4.340 -0.001 0.000 0.276 261 L C -0.726 176.026 176.870 -0.197 0.000 1.014 261 L CA -0.996 53.705 54.840 -0.233 0.000 0.815 261 L CB 2.004 43.782 42.059 -0.469 0.000 1.268 261 L HN -0.208 nan 8.230 nan 0.000 0.428 262 V N 2.416 122.203 119.914 -0.212 0.000 2.417 262 V HA 0.672 4.792 4.120 -0.001 0.000 0.291 262 V C 0.131 176.051 176.094 -0.289 0.000 1.024 262 V CA -0.504 61.653 62.300 -0.240 0.000 0.861 262 V CB 1.820 33.389 31.823 -0.424 0.000 0.985 262 V HN 0.928 nan 8.190 nan 0.000 0.436 263 T N 1.115 115.561 114.554 -0.180 0.000 2.940 263 T HA 0.888 5.238 4.350 -0.001 0.000 0.288 263 T C -1.001 173.736 174.700 0.061 0.000 1.045 263 T CA -0.646 61.362 62.100 -0.155 0.000 1.018 263 T CB 2.386 71.278 68.868 0.039 0.000 1.151 263 T HN 0.947 nan 8.240 nan 0.000 0.529 264 W N -1.038 120.356 121.300 0.155 0.000 3.005 264 W HA 0.666 5.326 4.660 -0.001 0.000 0.343 264 W C -0.639 175.931 176.519 0.086 0.000 1.243 264 W CA -1.267 56.169 57.345 0.152 0.000 1.186 264 W CB 0.129 29.646 29.460 0.095 0.000 1.453 264 W HN 0.402 nan 8.180 nan 0.000 0.575 265 V N 1.008 121.185 119.914 0.438 0.000 2.685 265 V HA 0.069 4.189 4.120 -0.001 0.000 0.244 265 V C 0.411 176.564 176.094 0.098 0.000 1.054 265 V CA 2.072 64.495 62.300 0.205 0.000 1.076 265 V CB -0.310 31.585 31.823 0.120 0.000 0.725 265 V HN 0.622 nan 8.190 nan 0.000 0.467 266 E N -0.414 119.733 120.200 -0.089 0.000 2.430 266 E HA 0.560 4.909 4.350 -0.001 0.000 0.279 266 E C -0.958 175.074 176.600 -0.946 0.000 1.003 266 E CA -0.500 55.621 56.400 -0.464 0.000 0.801 266 E CB 2.129 31.595 29.700 -0.390 0.000 1.313 266 E HN 0.143 nan 8.360 nan 0.000 0.459 267 S N -0.408 114.511 115.700 -1.302 0.000 2.726 267 S HA 0.283 4.752 4.470 -0.001 0.000 0.308 267 S C 1.122 174.827 174.600 -1.491 0.000 1.115 267 S CA -0.177 57.125 58.200 -1.496 0.000 0.965 267 S CB 0.776 62.845 63.200 -1.885 0.000 1.145 267 S HN 0.820 nan 8.310 nan 0.000 0.532 268 H N 0.054 118.287 119.070 -1.395 0.000 2.421 268 H HA -0.051 4.505 4.556 -0.000 0.000 0.298 268 H C 0.646 175.310 175.328 -1.107 0.000 1.087 268 H CA 1.566 56.599 56.048 -1.692 0.000 1.330 268 H CB -0.704 28.317 29.762 -1.236 0.000 1.388 268 H HN 0.599 nan 8.280 nan 0.000 0.526 269 D N 1.256 120.871 120.400 -1.308 0.000 2.097 269 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 269 D C 2.379 178.351 176.300 -0.546 0.000 0.984 269 D CA 2.734 56.262 54.000 -0.787 0.000 0.826 269 D CB -0.404 40.026 40.800 -0.617 0.000 0.973 269 D HN 0.642 nan 8.370 nan 0.000 0.460 270 T N -1.916 112.290 114.554 -0.580 0.000 2.977 270 T HA -0.196 4.154 4.350 -0.001 0.000 0.271 270 T C 1.939 176.412 174.700 -0.377 0.000 1.105 270 T CA 0.791 62.654 62.100 -0.396 0.000 1.116 270 T CB -0.380 68.271 68.868 -0.361 0.000 0.878 270 T HN 0.189 nan 8.240 nan 0.000 0.509 271 Y N 1.383 121.292 120.300 -0.651 0.000 2.396 271 Y HA 0.592 5.142 4.550 -0.000 0.000 0.292 271 Y C 2.531 178.157 175.900 -0.457 0.000 1.128 271 Y CA 0.286 58.050 58.100 -0.560 0.000 1.194 271 Y CB -0.318 37.728 38.460 -0.691 0.000 1.124 271 Y HN 0.217 nan 8.280 nan 0.000 0.543 272 A N 0.055 122.633 122.820 -0.403 0.000 2.195 272 A HA 0.146 4.466 4.320 -0.001 0.000 0.210 272 A C 0.636 178.266 177.584 0.077 0.000 1.165 272 A CA -0.217 51.657 52.037 -0.271 0.000 0.806 272 A CB -0.487 18.094 19.000 -0.698 0.000 0.847 272 A HN 0.374 nan 8.150 nan 0.000 0.482 273 N N 0.761 119.471 118.700 0.016 0.000 2.467 273 N HA 0.052 4.791 4.740 -0.001 0.000 0.262 273 N C -0.289 175.264 175.510 0.071 0.000 1.234 273 N CA -0.161 53.009 53.050 0.201 0.000 0.952 273 N CB 0.623 39.164 38.487 0.090 0.000 1.158 273 N HN 0.085 nan 8.380 nan 0.000 0.463 274 D N 0.432 120.883 120.400 0.085 0.000 2.311 274 D HA -0.132 4.507 4.640 -0.001 0.000 0.212 274 D C 0.690 176.973 176.300 -0.029 0.000 0.972 274 D CA 1.083 55.098 54.000 0.025 0.000 0.887 274 D CB 0.075 40.882 40.800 0.012 0.000 0.915 274 D HN 0.473 nan 8.370 nan 0.000 0.497 275 D N 0.746 121.120 120.400 -0.043 0.000 2.219 275 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 275 D C 0.306 176.562 176.300 -0.075 0.000 0.970 275 D CA 0.397 54.363 54.000 -0.057 0.000 0.851 275 D CB -0.017 40.747 40.800 -0.061 0.000 0.943 275 D HN 0.365 nan 8.370 nan 0.000 0.488 276 E N 0.462 120.590 120.200 -0.121 0.000 2.183 276 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 276 E C 0.859 177.405 176.600 -0.090 0.000 1.364 276 E CA 0.528 56.822 56.400 -0.177 0.000 0.700 276 E CB -1.095 28.500 29.700 -0.174 0.000 1.106 276 E HN 0.648 nan 8.360 nan 0.000 0.347 277 E N -0.380 119.771 120.200 -0.081 0.000 2.216 277 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 277 E C 1.612 178.270 176.600 0.097 0.000 0.988 277 E CA 1.328 57.736 56.400 0.013 0.000 0.834 277 E CB 0.161 29.860 29.700 -0.002 0.000 0.772 277 E HN 0.282 nan 8.360 nan 0.000 0.479 278 S N -0.965 114.684 115.700 -0.086 0.000 2.603 278 S HA 0.106 4.576 4.470 -0.001 0.000 0.232 278 S C 1.475 175.819 174.600 -0.426 0.000 1.016 278 S CA 0.077 58.125 58.200 -0.252 0.000 0.976 278 S CB 0.137 63.161 63.200 -0.293 0.000 0.921 278 S HN 0.198 nan 8.310 nan 0.000 0.516 279 T N 2.358 116.736 114.554 -0.294 0.000 2.849 279 T HA -0.105 4.245 4.350 -0.001 0.000 0.270 279 T C 1.687 176.265 174.700 -0.204 0.000 1.066 279 T CA 1.394 63.279 62.100 -0.357 0.000 1.130 279 T CB -0.699 67.881 68.868 -0.481 0.000 0.864 279 T HN 0.837 nan 8.240 nan 0.000 0.481 280 W N 1.660 122.892 121.300 -0.113 0.000 2.350 280 W HA 0.079 4.739 4.660 -0.000 0.000 0.289 280 W C 0.635 177.134 176.519 -0.033 0.000 1.215 280 W CA -0.041 57.260 57.345 -0.072 0.000 1.236 280 W CB -1.166 28.250 29.460 -0.073 0.000 1.130 280 W HN 0.217 nan 8.180 nan 0.000 0.541 281 M N 2.559 121.620 119.600 -0.898 0.000 2.247 281 M HA -0.019 4.461 4.480 -0.001 0.000 0.318 281 M C 1.136 177.303 176.300 -0.222 0.000 1.054 281 M CA 1.086 55.935 55.300 -0.751 0.000 1.117 281 M CB 0.409 32.432 32.600 -0.962 0.000 1.515 281 M HN -0.024 nan 8.290 nan 0.000 0.442 282 S N 0.019 115.655 115.700 -0.107 0.000 2.768 282 S HA 0.315 4.785 4.470 -0.001 0.000 0.300 282 S C 0.363 174.945 174.600 -0.031 0.000 1.122 282 S CA -0.887 57.301 58.200 -0.021 0.000 0.995 282 S CB 1.150 64.371 63.200 0.033 0.000 1.195 282 S HN 0.657 nan 8.310 nan 0.000 0.547 283 D N 0.677 121.081 120.400 0.007 0.000 2.144 283 D HA -0.040 4.600 4.640 -0.001 0.000 0.200 283 D C 1.200 177.522 176.300 0.036 0.000 0.978 283 D CA 1.088 55.102 54.000 0.022 0.000 0.833 283 D CB -0.383 40.440 40.800 0.040 0.000 0.961 283 D HN 0.529 nan 8.370 nan 0.000 0.470 284 D N 0.857 121.280 120.400 0.038 0.000 2.117 284 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 284 D C 1.483 177.812 176.300 0.048 0.000 0.987 284 D CA 0.745 54.776 54.000 0.051 0.000 0.829 284 D CB -0.165 40.667 40.800 0.054 0.000 0.961 284 D HN 0.209 nan 8.370 nan 0.000 0.460 285 D N 0.282 120.696 120.400 0.024 0.000 2.178 285 D HA -0.093 4.547 4.640 -0.001 0.000 0.201 285 D C 2.247 178.540 176.300 -0.012 0.000 0.980 285 D CA 0.464 54.465 54.000 0.002 0.000 0.842 285 D CB 0.060 40.815 40.800 -0.075 0.000 0.948 285 D HN 0.325 nan 8.370 nan 0.000 0.472 286 I N 0.572 121.137 120.570 -0.009 0.000 2.333 286 I HA -0.142 4.027 4.170 -0.001 0.000 0.246 286 I C 2.522 178.732 176.117 0.156 0.000 1.106 286 I CA 0.510 61.829 61.300 0.031 0.000 1.411 286 I CB -0.059 37.929 38.000 -0.020 0.000 1.082 286 I HN -0.149 nan 8.210 nan 0.000 0.420 287 R N 0.823 121.410 120.500 0.144 0.000 2.091 287 R HA -0.162 4.178 4.340 -0.001 0.000 0.238 287 R C 2.318 178.731 176.300 0.188 0.000 1.136 287 R CA 1.387 57.599 56.100 0.187 0.000 0.959 287 R CB -0.502 29.872 30.300 0.124 0.000 0.856 287 R HN 0.334 nan 8.270 nan 0.000 0.437 288 L N -0.542 120.752 121.223 0.117 0.000 2.005 288 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 288 L C 2.656 179.550 176.870 0.040 0.000 1.072 288 L CA 1.518 56.402 54.840 0.074 0.000 0.744 288 L CB -0.888 41.202 42.059 0.053 0.000 0.895 288 L HN 0.374 nan 8.230 nan 0.000 0.433 289 G N -0.891 107.942 108.800 0.055 0.000 2.418 289 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.217 289 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.217 289 G C 1.450 176.409 174.900 0.098 0.000 1.158 289 G CA 0.321 45.435 45.100 0.024 0.000 0.771 289 G HN 0.519 nan 8.290 nan 0.000 0.545 290 W N 1.634 122.954 121.300 0.033 0.000 2.402 290 W HA -0.009 4.651 4.660 -0.001 0.000 0.286 290 W C 2.486 179.050 176.519 0.075 0.000 1.221 290 W CA 1.296 58.705 57.345 0.107 0.000 1.257 290 W CB -0.051 29.540 29.460 0.219 0.000 1.120 290 W HN 0.322 nan 8.180 nan 0.000 0.551 291 A N 0.263 123.142 122.820 0.099 0.000 1.902 291 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 291 A C 2.073 179.583 177.584 -0.123 0.000 1.181 291 A CA 2.078 54.111 52.037 -0.006 0.000 0.623 291 A CB -1.093 17.934 19.000 0.046 0.000 0.818 291 A HN 0.113 nan 8.150 nan 0.000 0.443 292 V N 1.003 120.747 119.914 -0.284 0.000 2.229 292 V HA -0.272 3.848 4.120 -0.001 0.000 0.243 292 V C 2.570 178.522 176.094 -0.237 0.000 1.042 292 V CA 2.112 64.056 62.300 -0.593 0.000 1.000 292 V CB -0.846 30.517 31.823 -0.767 0.000 0.637 292 V HN 0.766 nan 8.190 nan 0.000 0.446 293 I N -0.276 120.201 120.570 -0.155 0.000 2.315 293 I HA -0.034 4.135 4.170 -0.001 0.000 0.248 293 I C 2.182 178.218 176.117 -0.135 0.000 1.117 293 I CA 1.849 63.132 61.300 -0.029 0.000 1.404 293 I CB -0.609 37.417 38.000 0.043 0.000 1.071 293 I HN 0.156 nan 8.210 nan 0.000 0.419 294 A N 1.355 123.930 122.820 -0.408 0.000 2.238 294 A HA 0.013 4.333 4.320 -0.001 0.000 0.208 294 A C 2.332 179.949 177.584 0.055 0.000 1.177 294 A CA 1.020 52.815 52.037 -0.403 0.000 0.804 294 A CB -0.647 17.657 19.000 -1.160 0.000 0.823 294 A HN 0.667 nan 8.150 nan 0.000 0.482 295 S N -0.698 115.048 115.700 0.077 0.000 2.503 295 S HA 0.151 4.621 4.470 -0.001 0.000 0.217 295 S C 0.953 175.669 174.600 0.193 0.000 0.999 295 S CA -0.464 57.894 58.200 0.264 0.000 0.914 295 S CB -0.033 63.322 63.200 0.258 0.000 0.782 295 S HN 0.418 nan 8.310 nan 0.000 0.520 296 R N 2.969 123.543 120.500 0.123 0.000 2.694 296 R HA 0.283 4.623 4.340 -0.001 0.000 0.268 296 R C 0.455 176.738 176.300 -0.027 0.000 1.061 296 R CA 0.336 56.487 56.100 0.085 0.000 1.133 296 R CB 0.413 30.792 30.300 0.133 0.000 1.020 296 R HN 0.589 nan 8.270 nan 0.000 0.475 297 S N -0.479 115.200 115.700 -0.034 0.000 2.646 297 S HA 0.527 4.997 4.470 -0.001 0.000 0.276 297 S C 1.185 175.746 174.600 -0.065 0.000 1.222 297 S CA -0.056 58.080 58.200 -0.107 0.000 1.014 297 S CB 1.786 64.931 63.200 -0.092 0.000 0.991 297 S HN 0.846 nan 8.310 nan 0.000 0.533 298 G N 1.705 110.444 108.800 -0.101 0.000 4.754 298 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.222 298 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.222 298 G C 0.539 175.386 174.900 -0.090 0.000 1.377 298 G CA 0.611 45.659 45.100 -0.085 0.000 0.942 298 G HN 2.046 nan 8.290 nan 0.000 0.671 299 S N 0.509 116.143 115.700 -0.110 0.000 2.569 299 S HA 0.479 4.948 4.470 -0.001 0.000 0.274 299 S C 0.040 174.618 174.600 -0.036 0.000 1.353 299 S CA 1.067 59.178 58.200 -0.148 0.000 1.023 299 S CB 1.344 64.413 63.200 -0.219 0.000 0.876 299 S HN 1.113 nan 8.310 nan 0.000 0.540 300 T N 3.952 118.462 114.554 -0.073 0.000 2.842 300 T HA 0.468 4.817 4.350 -0.001 0.000 0.308 300 T C -2.633 172.033 174.700 -0.056 0.000 1.041 300 T CA -1.168 60.892 62.100 -0.067 0.000 0.964 300 T CB 1.276 70.055 68.868 -0.148 0.000 0.972 300 T HN 0.568 nan 8.240 nan 0.000 0.460 301 P HA 0.277 nan 4.420 nan 0.000 0.280 301 P C -0.794 176.707 177.300 0.335 0.000 1.244 301 P CA -0.540 62.581 63.100 0.034 0.000 0.784 301 P CB 1.257 32.737 31.700 -0.366 0.000 0.913 302 L N 5.070 126.588 121.223 0.491 0.000 2.316 302 L HA 0.387 4.727 4.340 -0.001 0.000 0.280 302 L C -0.485 176.756 176.870 0.619 0.000 1.006 302 L CA -1.159 53.985 54.840 0.506 0.000 0.836 302 L CB 0.538 42.831 42.059 0.390 0.000 1.221 302 L HN 0.288 nan 8.230 nan 0.000 0.418 303 F N 5.466 125.585 119.950 0.282 0.000 2.444 303 F HA 0.214 4.741 4.527 -0.001 0.000 0.360 303 F C -0.348 175.460 175.800 0.013 0.000 1.106 303 F CA -0.349 57.566 58.000 -0.141 0.000 1.170 303 F CB 0.645 39.254 39.000 -0.651 0.000 1.113 303 F HN 0.333 nan 8.300 nan 0.000 0.521 304 F N 6.372 125.972 119.950 -0.583 0.000 2.421 304 F HA 0.272 4.799 4.527 -0.001 0.000 0.358 304 F C 0.186 175.683 175.800 -0.506 0.000 1.115 304 F CA -0.395 57.361 58.000 -0.406 0.000 1.160 304 F CB 0.401 39.141 39.000 -0.433 0.000 1.123 304 F HN 0.354 nan 8.300 nan 0.000 0.508 305 S N 7.425 122.634 115.700 -0.819 0.000 2.422 305 S HA 0.375 4.845 4.470 -0.001 0.000 0.283 305 S C 0.295 174.306 174.600 -0.982 0.000 1.163 305 S CA -0.609 57.288 58.200 -0.506 0.000 1.054 305 S CB -0.040 63.099 63.200 -0.103 0.000 0.967 305 S HN 0.763 nan 8.310 nan 0.000 0.499 306 R N 4.065 124.111 120.500 -0.757 0.000 2.560 306 R HA 0.352 4.692 4.340 -0.001 0.000 0.270 306 R C -2.464 173.723 176.300 -0.187 0.000 1.074 306 R CA -1.862 53.833 56.100 -0.675 0.000 1.140 306 R CB 0.075 30.080 30.300 -0.492 0.000 1.073 306 R HN 0.416 nan 8.270 nan 0.000 0.527 307 P HA -0.056 nan 4.420 nan 0.000 0.269 307 P C -0.805 176.545 177.300 0.084 0.000 1.209 307 P CA -0.104 63.079 63.100 0.138 0.000 0.776 307 P CB 0.495 32.399 31.700 0.339 0.000 0.876 308 E N 2.265 122.495 120.200 0.050 0.000 2.558 308 E HA 0.154 4.504 4.350 -0.001 0.000 0.255 308 E C 1.317 177.959 176.600 0.070 0.000 0.968 308 E CA 1.658 58.081 56.400 0.039 0.000 0.939 308 E CB -1.023 28.680 29.700 0.006 0.000 0.921 308 E HN 0.703 nan 8.360 nan 0.000 0.477 309 G N 2.776 111.615 108.800 0.064 0.000 2.184 309 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.264 309 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.264 309 G C 0.540 175.496 174.900 0.093 0.000 0.975 309 G CA 0.125 45.267 45.100 0.071 0.000 0.642 309 G HN 0.930 nan 8.290 nan 0.000 0.536 310 G N -0.501 108.372 108.800 0.122 0.000 2.444 310 G HA2 0.806 4.766 3.960 -0.001 0.000 0.268 310 G HA3 0.806 4.766 3.960 -0.001 0.000 0.268 310 G C 0.580 175.575 174.900 0.158 0.000 1.203 310 G CA 0.925 46.134 45.100 0.183 0.000 0.835 310 G HN 1.846 nan 8.290 nan 0.000 0.543 311 G N 0.825 109.716 108.800 0.151 0.000 2.359 311 G HA2 0.162 4.121 3.960 -0.001 0.000 0.303 311 G HA3 0.162 4.121 3.960 -0.001 0.000 0.303 311 G C 0.032 174.953 174.900 0.036 0.000 1.293 311 G CA -0.155 45.004 45.100 0.097 0.000 0.964 311 G HN 1.244 nan 8.290 nan 0.000 0.531 312 N N -0.322 118.395 118.700 0.029 0.000 2.716 312 N HA -0.182 4.558 4.740 -0.001 0.000 0.250 312 N C 1.643 177.177 175.510 0.040 0.000 1.033 312 N CA 2.897 55.978 53.050 0.053 0.000 0.727 312 N CB -1.128 37.389 38.487 0.051 0.000 0.950 312 N HN 2.569 nan 8.380 nan 0.000 0.541 313 G N -2.651 106.158 108.800 0.014 0.000 2.225 313 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.254 313 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.254 313 G C 0.022 174.860 174.900 -0.103 0.000 0.988 313 G CA 0.280 45.365 45.100 -0.024 0.000 0.625 313 G HN 0.466 nan 8.290 nan 0.000 0.527 314 V N 1.915 121.775 119.914 -0.090 0.000 2.348 314 V HA 0.416 4.536 4.120 -0.001 0.000 0.270 314 V C 1.592 177.560 176.094 -0.210 0.000 1.037 314 V CA -0.058 62.174 62.300 -0.113 0.000 0.872 314 V CB 1.137 32.946 31.823 -0.024 0.000 1.002 314 V HN 0.383 nan 8.190 nan 0.000 0.464 315 R N 3.215 123.438 120.500 -0.460 0.000 2.061 315 R HA 0.057 4.397 4.340 -0.001 0.000 0.230 315 R C -0.192 175.786 176.300 -0.536 0.000 1.140 315 R CA 1.483 57.059 56.100 -0.875 0.000 0.940 315 R CB 0.079 29.405 30.300 -1.624 0.000 0.839 315 R HN 0.582 nan 8.270 nan 0.000 0.429 316 F N 0.869 120.898 119.950 0.132 0.000 2.434 316 F HA 0.315 4.842 4.527 -0.000 0.000 0.367 316 F C -1.539 174.330 175.800 0.115 0.000 1.093 316 F CA -2.672 55.426 58.000 0.163 0.000 1.085 316 F CB 1.332 40.443 39.000 0.185 0.000 1.322 316 F HN 0.005 nan 8.300 nan 0.000 0.452 317 P HA 0.164 nan 4.420 nan 0.000 0.245 317 P C 0.986 178.370 177.300 0.140 0.000 1.206 317 P CA 0.722 63.911 63.100 0.148 0.000 0.781 317 P CB 0.624 32.392 31.700 0.113 0.000 0.994 318 G N 1.407 110.309 108.800 0.170 0.000 2.147 318 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 318 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 318 G C 0.611 175.561 174.900 0.083 0.000 1.005 318 G CA 0.196 45.369 45.100 0.122 0.000 0.713 318 G HN 0.427 nan 8.290 nan 0.000 0.515 319 K N 0.104 120.553 120.400 0.082 0.000 2.446 319 K HA 0.389 4.709 4.320 -0.001 0.000 0.203 319 K C 0.786 177.404 176.600 0.031 0.000 1.027 319 K CA 0.716 57.034 56.287 0.051 0.000 1.166 319 K CB 0.315 32.844 32.500 0.049 0.000 0.869 319 K HN 0.869 nan 8.250 nan 0.000 0.504 320 S N -0.213 115.508 115.700 0.034 0.000 2.656 320 S HA 0.187 4.657 4.470 -0.001 0.000 0.265 320 S C -1.688 172.916 174.600 0.005 0.000 1.110 320 S CA -1.267 56.933 58.200 0.001 0.000 0.821 320 S CB 1.132 64.317 63.200 -0.024 0.000 1.099 320 S HN 0.188 nan 8.310 nan 0.000 0.471 321 Q N 0.122 119.904 119.800 -0.030 0.000 2.587 321 Q HA 0.748 5.087 4.340 -0.001 0.000 0.293 321 Q C -0.898 175.057 176.000 -0.075 0.000 1.083 321 Q CA -1.291 54.491 55.803 -0.035 0.000 0.792 321 Q CB 1.067 29.790 28.738 -0.025 0.000 1.484 321 Q HN 0.718 nan 8.270 nan 0.000 0.446 322 I N 1.352 121.874 120.570 -0.080 0.000 2.821 322 I HA 0.097 4.266 4.170 -0.001 0.000 0.294 322 I C 1.105 177.166 176.117 -0.093 0.000 1.210 322 I CA 2.038 63.266 61.300 -0.120 0.000 1.430 322 I CB -0.106 37.845 38.000 -0.083 0.000 1.356 322 I HN 1.083 nan 8.210 nan 0.000 0.563 323 G N 4.309 113.030 108.800 -0.131 0.000 2.491 323 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.203 323 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.203 323 G C 0.058 174.858 174.900 -0.166 0.000 1.052 323 G CA -0.471 44.553 45.100 -0.125 0.000 0.675 323 G HN 0.548 nan 8.290 nan 0.000 0.504 324 D N 1.180 121.467 120.400 -0.187 0.000 2.361 324 D HA 0.381 5.021 4.640 -0.001 0.000 0.239 324 D C 0.949 176.964 176.300 -0.474 0.000 1.200 324 D CA -0.194 53.654 54.000 -0.254 0.000 0.915 324 D CB 0.694 41.384 40.800 -0.184 0.000 1.170 324 D HN 0.446 nan 8.370 nan 0.000 0.444 325 R N -0.001 120.116 120.500 -0.639 0.000 2.738 325 R HA 0.315 4.655 4.340 -0.001 0.000 0.268 325 R C 0.667 176.461 176.300 -0.844 0.000 1.062 325 R CA -0.256 55.099 56.100 -1.241 0.000 1.158 325 R CB 0.387 30.068 30.300 -1.031 0.000 1.046 325 R HN 0.481 nan 8.270 nan 0.000 0.493 326 G N 0.645 108.918 108.800 -0.879 0.000 2.489 326 G HA2 0.064 4.023 3.960 -0.001 0.000 0.271 326 G HA3 0.064 4.023 3.960 -0.001 0.000 0.271 326 G C -0.355 174.505 174.900 -0.066 0.000 1.427 326 G CA -0.210 44.795 45.100 -0.159 0.000 1.057 326 G HN 0.736 nan 8.290 nan 0.000 0.532 327 S N -1.505 114.233 115.700 0.063 0.000 2.596 327 S HA 0.395 4.865 4.470 -0.001 0.000 0.260 327 S C 1.288 176.046 174.600 0.263 0.000 1.336 327 S CA 0.359 58.623 58.200 0.108 0.000 0.993 327 S CB 1.264 64.518 63.200 0.090 0.000 0.923 327 S HN 1.346 nan 8.310 nan 0.000 0.567 328 A N 0.730 123.671 122.820 0.202 0.000 2.259 328 A HA 0.233 4.553 4.320 -0.001 0.000 0.208 328 A C 1.602 179.218 177.584 0.054 0.000 1.201 328 A CA 0.016 52.171 52.037 0.197 0.000 0.824 328 A CB -0.831 18.201 19.000 0.053 0.000 0.838 328 A HN 0.875 nan 8.150 nan 0.000 0.485 329 L N -0.228 121.095 121.223 0.167 0.000 2.131 329 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 329 L C 2.120 178.966 176.870 -0.040 0.000 1.092 329 L CA 2.201 57.110 54.840 0.114 0.000 0.759 329 L CB -0.834 41.375 42.059 0.250 0.000 0.903 329 L HN 0.627 nan 8.230 nan 0.000 0.435 330 F N 1.144 121.043 119.950 -0.085 0.000 2.250 330 F HA -0.160 4.366 4.527 -0.001 0.000 0.301 330 F C 1.768 177.416 175.800 -0.253 0.000 1.077 330 F CA 1.245 58.958 58.000 -0.477 0.000 1.348 330 F CB -1.173 37.740 39.000 -0.143 0.000 1.040 330 F HN 0.463 nan 8.300 nan 0.000 0.509 331 E N 0.701 120.229 120.200 -1.120 0.000 2.685 331 E HA 0.116 4.466 4.350 -0.001 0.000 0.208 331 E C -0.543 175.797 176.600 -0.435 0.000 0.996 331 E CA -0.463 55.442 56.400 -0.825 0.000 1.054 331 E CB -0.604 28.464 29.700 -1.054 0.000 1.075 331 E HN 0.445 nan 8.360 nan 0.000 0.460 332 D N 1.309 121.513 120.400 -0.327 0.000 2.414 332 D HA -0.122 4.518 4.640 -0.001 0.000 0.242 332 D C 1.187 177.407 176.300 -0.134 0.000 1.129 332 D CA 0.118 54.014 54.000 -0.173 0.000 0.885 332 D CB 1.337 42.078 40.800 -0.099 0.000 1.198 332 D HN 0.192 nan 8.370 nan 0.000 0.437 333 Q N 2.905 122.657 119.800 -0.079 0.000 2.112 333 Q HA -0.285 4.055 4.340 -0.001 0.000 0.206 333 Q C 1.725 177.716 176.000 -0.015 0.000 0.987 333 Q CA 1.873 57.648 55.803 -0.046 0.000 0.858 333 Q CB -0.214 28.511 28.738 -0.021 0.000 0.905 333 Q HN 0.672 nan 8.270 nan 0.000 0.420 334 A N 0.758 123.581 122.820 0.005 0.000 1.898 334 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 334 A C 1.976 179.607 177.584 0.079 0.000 1.181 334 A CA 1.271 53.338 52.037 0.050 0.000 0.620 334 A CB -0.501 18.539 19.000 0.068 0.000 0.819 334 A HN 0.468 nan 8.150 nan 0.000 0.442 335 I N 0.781 121.363 120.570 0.020 0.000 2.202 335 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 335 I C 2.884 178.986 176.117 -0.025 0.000 1.091 335 I CA 2.301 63.592 61.300 -0.016 0.000 1.368 335 I CB -1.871 35.936 38.000 -0.321 0.000 1.058 335 I HN 0.567 nan 8.210 nan 0.000 0.410 336 T N -0.398 114.077 114.554 -0.133 0.000 2.867 336 T HA -0.010 4.340 4.350 -0.001 0.000 0.268 336 T C 2.060 176.752 174.700 -0.013 0.000 1.057 336 T CA 1.080 63.088 62.100 -0.153 0.000 1.136 336 T CB -0.476 68.279 68.868 -0.187 0.000 0.874 336 T HN 0.256 nan 8.240 nan 0.000 0.466 337 A N 1.133 123.977 122.820 0.040 0.000 1.908 337 A HA 0.050 4.370 4.320 -0.001 0.000 0.218 337 A C 2.615 180.311 177.584 0.186 0.000 1.181 337 A CA 1.698 53.802 52.037 0.112 0.000 0.627 337 A CB -1.102 17.954 19.000 0.093 0.000 0.818 337 A HN 0.438 nan 8.150 nan 0.000 0.445 338 V N 0.793 120.817 119.914 0.184 0.000 2.427 338 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 338 V C 2.294 178.547 176.094 0.264 0.000 1.051 338 V CA 1.936 64.371 62.300 0.225 0.000 1.048 338 V CB -0.954 31.017 31.823 0.248 0.000 0.666 338 V HN 0.538 nan 8.190 nan 0.000 0.456 339 N N 0.714 119.545 118.700 0.217 0.000 2.043 339 N HA -0.163 4.577 4.740 -0.001 0.000 0.193 339 N C 1.970 177.542 175.510 0.103 0.000 1.037 339 N CA 1.583 54.698 53.050 0.109 0.000 0.851 339 N CB -0.369 38.033 38.487 -0.143 0.000 1.027 339 N HN 0.484 nan 8.380 nan 0.000 0.422 340 R N -0.217 120.341 120.500 0.096 0.000 2.091 340 R HA -0.115 4.225 4.340 -0.001 0.000 0.238 340 R C 2.137 178.502 176.300 0.107 0.000 1.136 340 R CA 0.990 57.153 56.100 0.105 0.000 0.959 340 R CB -0.648 29.744 30.300 0.153 0.000 0.856 340 R HN 0.229 nan 8.270 nan 0.000 0.437 341 F N 1.633 121.590 119.950 0.011 0.000 2.095 341 F HA -0.290 4.236 4.527 -0.001 0.000 0.298 341 F C 2.636 178.349 175.800 -0.144 0.000 1.104 341 F CA 1.918 59.816 58.000 -0.170 0.000 1.232 341 F CB -0.486 38.491 39.000 -0.038 0.000 0.987 341 F HN 0.101 nan 8.300 nan 0.000 0.475 342 H N 0.664 119.732 119.070 -0.003 0.000 2.352 342 H HA -0.171 4.385 4.556 -0.001 0.000 0.299 342 H C 1.833 177.048 175.328 -0.188 0.000 1.097 342 H CA 2.087 58.070 56.048 -0.107 0.000 1.311 342 H CB -0.417 29.329 29.762 -0.026 0.000 1.377 342 H HN 0.292 nan 8.280 nan 0.000 0.504 343 N N 0.555 119.297 118.700 0.071 0.000 2.106 343 N HA -0.130 4.609 4.740 -0.001 0.000 0.188 343 N C 2.334 177.764 175.510 -0.134 0.000 1.029 343 N CA 1.833 54.886 53.050 0.004 0.000 0.848 343 N CB -0.670 37.825 38.487 0.013 0.000 1.007 343 N HN 0.415 nan 8.380 nan 0.000 0.423 344 V N -0.993 118.795 119.914 -0.209 0.000 2.407 344 V HA -0.081 4.038 4.120 -0.001 0.000 0.248 344 V C 2.040 177.926 176.094 -0.347 0.000 1.055 344 V CA 1.257 63.403 62.300 -0.256 0.000 1.049 344 V CB -0.575 31.055 31.823 -0.322 0.000 0.662 344 V HN 0.086 nan 8.190 nan 0.000 0.455 345 M N 0.984 120.258 119.600 -0.543 0.000 2.562 345 M HA 0.350 4.830 4.480 -0.001 0.000 0.257 345 M C 1.349 177.403 176.300 -0.411 0.000 1.099 345 M CA 0.383 55.346 55.300 -0.563 0.000 1.099 345 M CB -1.470 30.610 32.600 -0.866 0.000 1.427 345 M HN 0.480 nan 8.290 nan 0.000 0.489 346 A N 0.895 123.508 122.820 -0.346 0.000 2.583 346 A HA 0.299 4.618 4.320 -0.001 0.000 0.249 346 A C 1.505 178.959 177.584 -0.217 0.000 1.035 346 A CA 1.223 53.097 52.037 -0.271 0.000 0.777 346 A CB -0.731 18.157 19.000 -0.185 0.000 0.942 346 A HN 0.880 nan 8.150 nan 0.000 0.516 347 G N 1.065 109.744 108.800 -0.201 0.000 2.232 347 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.226 347 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.226 347 G C 0.320 175.108 174.900 -0.188 0.000 0.996 347 G CA 0.520 45.522 45.100 -0.164 0.000 0.626 347 G HN 1.026 nan 8.290 nan 0.000 0.509 348 Q N 1.816 121.468 119.800 -0.247 0.000 2.260 348 Q HA 0.600 4.939 4.340 -0.001 0.000 0.242 348 Q C -1.635 174.248 176.000 -0.195 0.000 0.932 348 Q CA -1.599 54.043 55.803 -0.269 0.000 0.891 348 Q CB 1.546 30.065 28.738 -0.365 0.000 1.222 348 Q HN 0.362 nan 8.270 nan 0.000 0.453 349 P HA 0.151 nan 4.420 nan 0.000 0.293 349 P C -1.275 175.968 177.300 -0.095 0.000 1.304 349 P CA -0.323 62.713 63.100 -0.106 0.000 0.767 349 P CB 0.760 32.410 31.700 -0.083 0.000 1.247 350 E N -1.356 118.808 120.200 -0.060 0.000 2.392 350 E HA 0.560 4.910 4.350 -0.001 0.000 0.269 350 E C -1.320 175.258 176.600 -0.036 0.000 0.924 350 E CA -0.904 55.473 56.400 -0.039 0.000 0.784 350 E CB 2.080 31.772 29.700 -0.012 0.000 1.292 350 E HN 0.420 nan 8.360 nan 0.000 0.447 351 E N 2.446 122.620 120.200 -0.043 0.000 2.448 351 E HA 0.239 4.589 4.350 -0.001 0.000 0.288 351 E C -1.366 175.172 176.600 -0.103 0.000 0.936 351 E CA -0.424 55.940 56.400 -0.059 0.000 0.809 351 E CB 0.970 30.634 29.700 -0.060 0.000 1.408 351 E HN 0.504 nan 8.360 nan 0.000 0.393 352 L N 2.788 123.957 121.223 -0.090 0.000 2.334 352 L HA 0.664 5.003 4.340 -0.001 0.000 0.277 352 L C 0.330 177.108 176.870 -0.152 0.000 1.075 352 L CA -0.512 54.228 54.840 -0.167 0.000 0.804 352 L CB 1.189 43.252 42.059 0.007 0.000 1.174 352 L HN 0.575 nan 8.230 nan 0.000 0.438 353 S N 1.578 117.131 115.700 -0.245 0.000 2.672 353 S HA 0.477 4.947 4.470 -0.001 0.000 0.271 353 S C -1.160 173.355 174.600 -0.142 0.000 1.171 353 S CA -1.104 57.010 58.200 -0.143 0.000 0.817 353 S CB 1.940 65.067 63.200 -0.123 0.000 1.150 353 S HN 0.638 nan 8.310 nan 0.000 0.478 354 N N 1.340 120.001 118.700 -0.066 0.000 2.664 354 N HA 0.472 5.211 4.740 -0.001 0.000 0.257 354 N C -3.153 172.341 175.510 -0.027 0.000 1.108 354 N CA -1.222 51.811 53.050 -0.029 0.000 0.822 354 N CB 1.576 40.072 38.487 0.014 0.000 1.199 354 N HN 0.368 nan 8.380 nan 0.000 0.529 355 P HA -0.086 nan 4.420 nan 0.000 0.263 355 P C -0.282 177.017 177.300 -0.002 0.000 1.168 355 P CA 0.516 63.603 63.100 -0.023 0.000 0.759 355 P CB 0.409 32.096 31.700 -0.021 0.000 0.782 356 Q N 2.309 122.108 119.800 -0.000 0.000 2.450 356 Q HA -0.247 4.092 4.340 -0.001 0.000 0.255 356 Q C 1.166 177.170 176.000 0.007 0.000 1.003 356 Q CA 1.407 57.214 55.803 0.006 0.000 1.097 356 Q CB -2.494 26.252 28.738 0.013 0.000 1.544 356 Q HN 0.877 nan 8.270 nan 0.000 0.531 357 G N -0.717 108.086 108.800 0.004 0.000 2.189 357 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.267 357 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.267 357 G C -0.017 174.892 174.900 0.015 0.000 0.975 357 G CA 0.132 45.237 45.100 0.008 0.000 0.644 357 G HN 0.468 nan 8.290 nan 0.000 0.537 358 N N 1.180 119.891 118.700 0.018 0.000 2.401 358 N HA 0.164 4.903 4.740 -0.001 0.000 0.255 358 N C 1.501 177.032 175.510 0.035 0.000 1.110 358 N CA 0.285 53.351 53.050 0.026 0.000 0.949 358 N CB 0.342 38.847 38.487 0.029 0.000 1.110 358 N HN 0.453 nan 8.380 nan 0.000 0.490 359 N N 3.054 121.777 118.700 0.038 0.000 2.550 359 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 359 N C 0.696 176.246 175.510 0.066 0.000 1.110 359 N CA 0.962 54.044 53.050 0.052 0.000 0.912 359 N CB -0.081 38.433 38.487 0.045 0.000 0.968 359 N HN 0.593 nan 8.380 nan 0.000 0.448 360 Q N -0.470 119.365 119.800 0.058 0.000 2.451 360 Q HA 0.132 4.472 4.340 -0.001 0.000 0.206 360 Q C -0.314 175.736 176.000 0.084 0.000 0.947 360 Q CA 0.357 56.200 55.803 0.065 0.000 0.937 360 Q CB 0.430 29.199 28.738 0.052 0.000 1.025 360 Q HN 0.398 nan 8.270 nan 0.000 0.511 361 I N 0.872 121.492 120.570 0.084 0.000 2.382 361 I HA 0.222 4.392 4.170 -0.001 0.000 0.285 361 I C -0.522 175.666 176.117 0.117 0.000 1.007 361 I CA -0.954 60.401 61.300 0.091 0.000 1.142 361 I CB 0.346 38.377 38.000 0.052 0.000 1.289 361 I HN -0.056 nan 8.210 nan 0.000 0.453 362 F N 8.046 127.995 119.950 -0.001 0.000 2.399 362 F HA 0.680 5.207 4.527 -0.001 0.000 0.334 362 F C -0.317 175.464 175.800 -0.033 0.000 1.097 362 F CA -0.594 57.400 58.000 -0.011 0.000 1.076 362 F CB 1.417 40.413 39.000 -0.007 0.000 1.162 362 F HN 0.480 nan 8.300 nan 0.000 0.495 363 M N 6.410 125.437 119.600 -0.954 0.000 2.324 363 M HA 0.361 4.841 4.480 -0.001 0.000 0.288 363 M C -2.163 173.560 176.300 -0.961 0.000 1.097 363 M CA -0.583 54.283 55.300 -0.723 0.000 0.928 363 M CB 1.539 33.924 32.600 -0.358 0.000 1.648 363 M HN 0.682 nan 8.290 nan 0.000 0.460 364 N N 3.715 122.047 118.700 -0.613 0.000 2.461 364 N HA 0.309 5.048 4.740 -0.001 0.000 0.284 364 N C -2.015 173.427 175.510 -0.115 0.000 1.049 364 N CA -0.213 52.640 53.050 -0.327 0.000 0.889 364 N CB 2.166 40.619 38.487 -0.057 0.000 1.365 364 N HN 0.847 nan 8.380 nan 0.000 0.499 365 Q N 3.162 122.909 119.800 -0.087 0.000 2.325 365 Q HA 0.399 4.739 4.340 -0.001 0.000 0.262 365 Q C -0.821 175.177 176.000 -0.004 0.000 0.968 365 Q CA -0.760 55.027 55.803 -0.027 0.000 0.877 365 Q CB 0.786 29.488 28.738 -0.060 0.000 1.253 365 Q HN 0.312 nan 8.270 nan 0.000 0.448 366 R N 3.027 123.544 120.500 0.028 0.000 2.215 366 R HA 0.369 4.708 4.340 -0.001 0.000 0.336 366 R C 0.622 176.852 176.300 -0.116 0.000 0.996 366 R CA 0.609 56.664 56.100 -0.074 0.000 0.847 366 R CB 0.736 30.931 30.300 -0.176 0.000 1.127 366 R HN 1.001 nan 8.270 nan 0.000 0.465 367 G N 2.500 111.225 108.800 -0.126 0.000 2.634 367 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.309 367 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.309 367 G C 0.167 175.059 174.900 -0.014 0.000 1.265 367 G CA 0.709 45.734 45.100 -0.125 0.000 0.998 367 G HN 0.661 nan 8.290 nan 0.000 0.551 368 S N -1.250 114.520 115.700 0.116 0.000 2.711 368 S HA 0.502 4.972 4.470 -0.001 0.000 0.247 368 S C 0.694 175.484 174.600 0.317 0.000 1.079 368 S CA 0.584 58.895 58.200 0.184 0.000 1.050 368 S CB -0.009 63.282 63.200 0.151 0.000 0.885 368 S HN 0.797 nan 8.310 nan 0.000 0.498 369 H N 0.321 119.380 119.070 -0.019 0.000 2.695 369 H HA 0.421 4.977 4.556 -0.001 0.000 0.267 369 H C 1.017 176.369 175.328 0.039 0.000 0.973 369 H CA -0.121 55.928 56.048 0.002 0.000 1.223 369 H CB 1.112 30.840 29.762 -0.057 0.000 1.442 369 H HN 0.559 nan 8.280 nan 0.000 0.478 370 G N 0.638 109.529 108.800 0.153 0.000 2.704 370 G HA2 0.480 4.439 3.960 -0.001 0.000 0.293 370 G HA3 0.480 4.439 3.960 -0.001 0.000 0.293 370 G C -1.747 173.332 174.900 0.298 0.000 1.421 370 G CA -0.304 44.964 45.100 0.279 0.000 0.870 370 G HN 0.007 nan 8.290 nan 0.000 0.492 371 V N 0.114 120.149 119.914 0.202 0.000 2.841 371 V HA 0.678 4.797 4.120 -0.001 0.000 0.310 371 V C -0.676 175.227 176.094 -0.319 0.000 1.090 371 V CA -0.731 61.539 62.300 -0.051 0.000 0.930 371 V CB 2.064 33.781 31.823 -0.177 0.000 1.014 371 V HN 0.650 nan 8.190 nan 0.000 0.425 372 V N 5.646 125.322 119.914 -0.395 0.000 2.487 372 V HA 0.556 4.676 4.120 -0.001 0.000 0.298 372 V C -0.504 175.453 176.094 -0.228 0.000 1.028 372 V CA -0.386 61.646 62.300 -0.448 0.000 0.860 372 V CB 1.803 33.291 31.823 -0.558 0.000 0.991 372 V HN 0.635 nan 8.190 nan 0.000 0.427 373 L N 4.069 125.185 121.223 -0.178 0.000 2.334 373 L HA 0.944 5.284 4.340 -0.001 0.000 0.273 373 L C -0.058 176.843 176.870 0.052 0.000 1.013 373 L CA -0.682 54.109 54.840 -0.083 0.000 0.816 373 L CB 2.075 44.044 42.059 -0.151 0.000 1.278 373 L HN 0.696 nan 8.230 nan 0.000 0.431 374 A N 1.802 124.711 122.820 0.148 0.000 2.414 374 A HA 0.480 4.800 4.320 -0.001 0.000 0.286 374 A C -1.232 176.433 177.584 0.135 0.000 1.073 374 A CA -0.546 51.586 52.037 0.157 0.000 0.727 374 A CB 1.105 20.226 19.000 0.200 0.000 1.215 374 A HN 0.605 nan 8.150 nan 0.000 0.430 375 N N 2.433 121.195 118.700 0.103 0.000 2.609 375 N HA 0.441 5.181 4.740 -0.001 0.000 0.234 375 N C 0.732 176.290 175.510 0.080 0.000 1.001 375 N CA 0.246 53.351 53.050 0.091 0.000 0.926 375 N CB 1.523 40.062 38.487 0.088 0.000 1.130 375 N HN 0.634 nan 8.380 nan 0.000 0.510 376 A N 2.262 125.129 122.820 0.079 0.000 2.167 376 A HA 0.238 4.558 4.320 -0.001 0.000 0.214 376 A C 1.176 178.797 177.584 0.061 0.000 1.151 376 A CA 0.521 52.599 52.037 0.069 0.000 0.735 376 A CB -0.457 18.583 19.000 0.066 0.000 0.802 376 A HN 0.569 nan 8.150 nan 0.000 0.467 377 G N -0.784 108.051 108.800 0.058 0.000 2.634 377 G HA2 0.336 4.295 3.960 -0.001 0.000 0.255 377 G HA3 0.336 4.295 3.960 -0.001 0.000 0.255 377 G C 0.834 175.761 174.900 0.046 0.000 1.205 377 G CA 0.395 45.524 45.100 0.048 0.000 0.884 377 G HN 0.621 nan 8.290 nan 0.000 0.549 378 S N -1.608 114.115 115.700 0.038 0.000 2.634 378 S HA 0.302 4.771 4.470 -0.001 0.000 0.221 378 S C 0.736 175.355 174.600 0.031 0.000 0.952 378 S CA 0.247 58.468 58.200 0.035 0.000 0.930 378 S CB -0.336 62.882 63.200 0.030 0.000 0.780 378 S HN 1.045 nan 8.310 nan 0.000 0.498 379 S N 0.963 116.683 115.700 0.033 0.000 2.549 379 S HA 0.698 5.167 4.470 -0.001 0.000 0.280 379 S C -0.274 174.346 174.600 0.033 0.000 1.109 379 S CA -0.577 57.641 58.200 0.029 0.000 0.905 379 S CB 1.530 64.745 63.200 0.024 0.000 1.081 379 S HN 0.464 nan 8.310 nan 0.000 0.477 380 S N 1.022 116.739 115.700 0.029 0.000 2.585 380 S HA 0.621 5.091 4.470 -0.001 0.000 0.273 380 S C -0.251 174.369 174.600 0.032 0.000 1.339 380 S CA -0.563 57.656 58.200 0.031 0.000 1.028 380 S CB 0.470 63.681 63.200 0.018 0.000 0.906 380 S HN 0.977 nan 8.310 nan 0.000 0.528 381 V N 2.118 122.058 119.914 0.043 0.000 2.577 381 V HA 0.360 4.480 4.120 -0.001 0.000 0.303 381 V C -0.336 175.788 176.094 0.050 0.000 1.042 381 V CA -0.809 61.519 62.300 0.045 0.000 0.872 381 V CB 2.082 33.939 31.823 0.056 0.000 0.998 381 V HN 1.001 nan 8.190 nan 0.000 0.423 382 S N 5.892 121.612 115.700 0.033 0.000 2.416 382 S HA 0.427 4.896 4.470 -0.001 0.000 0.302 382 S C 0.010 174.643 174.600 0.055 0.000 1.120 382 S CA -0.163 58.053 58.200 0.028 0.000 1.067 382 S CB 0.071 63.276 63.200 0.008 0.000 1.057 382 S HN 0.699 nan 8.310 nan 0.000 0.518 383 I N 2.705 123.336 120.570 0.102 0.000 2.638 383 I HA 0.326 4.495 4.170 -0.001 0.000 0.286 383 I C -0.029 176.145 176.117 0.096 0.000 1.088 383 I CA -0.218 61.149 61.300 0.111 0.000 1.397 383 I CB 0.726 38.825 38.000 0.164 0.000 1.414 383 I HN 0.631 nan 8.210 nan 0.000 0.566 384 N N 4.457 123.196 118.700 0.064 0.000 2.793 384 N HA 0.232 4.972 4.740 -0.001 0.000 0.251 384 N C -1.347 174.183 175.510 0.032 0.000 1.308 384 N CA -0.331 52.750 53.050 0.051 0.000 0.781 384 N CB 1.004 39.514 38.487 0.039 0.000 1.439 384 N HN 0.817 nan 8.380 nan 0.000 0.562 385 T N 0.797 115.367 114.554 0.027 0.000 2.841 385 T HA 0.701 5.051 4.350 -0.001 0.000 0.296 385 T C -0.853 173.848 174.700 0.002 0.000 1.166 385 T CA -0.229 61.875 62.100 0.006 0.000 1.007 385 T CB 1.439 70.300 68.868 -0.012 0.000 1.253 385 T HN 0.420 nan 8.240 nan 0.000 0.511 386 A N 1.461 124.277 122.820 -0.007 0.000 2.407 386 A HA 0.633 4.952 4.320 -0.001 0.000 0.248 386 A C 0.439 178.012 177.584 -0.018 0.000 1.082 386 A CA 0.095 52.128 52.037 -0.006 0.000 0.785 386 A CB 0.126 19.121 19.000 -0.009 0.000 1.020 386 A HN 0.966 nan 8.150 nan 0.000 0.489 387 T N -0.222 114.327 114.554 -0.009 0.000 2.840 387 T HA 0.448 4.797 4.350 -0.001 0.000 0.317 387 T C 0.113 174.813 174.700 0.000 0.000 1.401 387 T CA -0.582 61.507 62.100 -0.019 0.000 1.028 387 T CB 1.160 70.010 68.868 -0.030 0.000 1.317 387 T HN 0.597 nan 8.240 nan 0.000 0.495 388 K N 1.530 121.931 120.400 0.001 0.000 2.353 388 K HA 0.382 4.702 4.320 -0.001 0.000 0.195 388 K C 0.537 177.162 176.600 0.041 0.000 1.031 388 K CA -0.144 56.157 56.287 0.022 0.000 1.079 388 K CB 0.208 32.723 32.500 0.024 0.000 0.857 388 K HN 0.458 nan 8.250 nan 0.000 0.535 389 L N 3.973 125.213 121.223 0.028 0.000 2.506 389 L HA 0.034 4.374 4.340 -0.001 0.000 0.281 389 L C -1.830 175.117 176.870 0.128 0.000 1.228 389 L CA -1.390 53.486 54.840 0.060 0.000 0.850 389 L CB -0.179 41.844 42.059 -0.060 0.000 1.110 389 L HN -0.025 nan 8.230 nan 0.000 0.496 390 P HA 0.034 nan 4.420 nan 0.000 0.271 390 P C -0.921 176.479 177.300 0.167 0.000 1.218 390 P CA -0.518 62.659 63.100 0.129 0.000 0.780 390 P CB 0.558 32.314 31.700 0.094 0.000 0.901 391 D N 0.416 120.875 120.400 0.099 0.000 2.443 391 D HA 0.313 4.952 4.640 -0.001 0.000 0.234 391 D C 1.127 177.446 176.300 0.033 0.000 1.172 391 D CA 1.470 55.520 54.000 0.083 0.000 0.878 391 D CB 0.273 41.099 40.800 0.044 0.000 1.204 391 D HN 0.705 nan 8.370 nan 0.000 0.453 392 G N 0.249 109.051 108.800 0.003 0.000 2.362 392 G HA2 0.147 4.107 3.960 -0.001 0.000 0.288 392 G HA3 0.147 4.107 3.960 -0.001 0.000 0.288 392 G C -1.300 173.493 174.900 -0.179 0.000 1.305 392 G CA -1.014 44.000 45.100 -0.142 0.000 0.910 392 G HN 0.526 nan 8.290 nan 0.000 0.518 393 R N -0.666 119.661 120.500 -0.288 0.000 2.460 393 R HA 0.713 5.052 4.340 -0.001 0.000 0.303 393 R C -1.474 174.620 176.300 -0.343 0.000 0.968 393 R CA -0.726 55.272 56.100 -0.171 0.000 0.889 393 R CB 0.966 31.213 30.300 -0.089 0.000 1.123 393 R HN 0.513 nan 8.270 nan 0.000 0.455 394 Y N 1.864 122.213 120.300 0.081 0.000 2.326 394 Y HA 0.242 4.791 4.550 -0.001 0.000 0.329 394 Y C -0.771 175.197 175.900 0.113 0.000 0.973 394 Y CA -0.932 57.212 58.100 0.073 0.000 1.162 394 Y CB 1.906 40.408 38.460 0.070 0.000 1.147 394 Y HN 0.627 nan 8.280 nan 0.000 0.456 395 D N 1.712 122.220 120.400 0.180 0.000 2.304 395 D HA 0.058 4.697 4.640 -0.001 0.000 0.250 395 D C -0.170 176.221 176.300 0.151 0.000 1.107 395 D CA -0.500 53.584 54.000 0.140 0.000 0.885 395 D CB 0.635 41.469 40.800 0.057 0.000 1.192 395 D HN 0.291 nan 8.370 nan 0.000 0.436 396 N N 1.796 120.610 118.700 0.190 0.000 2.427 396 N HA -0.061 4.679 4.740 -0.001 0.000 0.269 396 N C 0.356 175.912 175.510 0.076 0.000 1.235 396 N CA 0.228 53.373 53.050 0.158 0.000 0.934 396 N CB 0.565 39.187 38.487 0.225 0.000 1.121 396 N HN 0.333 nan 8.380 nan 0.000 0.480 397 K N 2.490 122.912 120.400 0.038 0.000 2.288 397 K HA 0.005 4.325 4.320 -0.001 0.000 0.201 397 K C 1.153 177.778 176.600 0.042 0.000 1.048 397 K CA 0.955 57.255 56.287 0.022 0.000 0.956 397 K CB 0.225 32.725 32.500 0.001 0.000 0.746 397 K HN 0.555 nan 8.250 nan 0.000 0.461 398 A N 1.220 124.070 122.820 0.050 0.000 2.218 398 A HA 0.265 4.584 4.320 -0.001 0.000 0.209 398 A C 0.832 178.446 177.584 0.049 0.000 1.168 398 A CA 0.794 52.861 52.037 0.050 0.000 0.804 398 A CB 0.253 19.282 19.000 0.049 0.000 0.834 398 A HN 0.351 nan 8.150 nan 0.000 0.482 399 G N -2.428 106.405 108.800 0.056 0.000 2.325 399 G HA2 0.549 4.509 3.960 -0.001 0.000 0.295 399 G HA3 0.549 4.509 3.960 -0.001 0.000 0.295 399 G C -0.393 174.542 174.900 0.059 0.000 1.274 399 G CA -0.187 44.944 45.100 0.052 0.000 0.857 399 G HN 0.981 nan 8.290 nan 0.000 0.499 400 A N -1.127 121.721 122.820 0.046 0.000 2.507 400 A HA 0.757 5.077 4.320 -0.001 0.000 0.235 400 A C 1.284 178.895 177.584 0.046 0.000 1.070 400 A CA 1.847 53.906 52.037 0.036 0.000 0.768 400 A CB -0.268 18.744 19.000 0.022 0.000 1.011 400 A HN 2.836 nan 8.150 nan 0.000 0.502 401 G N -1.044 107.769 108.800 0.021 0.000 2.603 401 G HA2 0.418 4.378 3.960 -0.001 0.000 0.686 401 G HA3 0.418 4.378 3.960 -0.001 0.000 0.686 401 G C -0.331 174.578 174.900 0.016 0.000 1.286 401 G CA 0.137 45.227 45.100 -0.016 0.000 0.871 401 G HN 2.080 nan 8.290 nan 0.000 0.568 402 S N -1.194 114.450 115.700 -0.094 0.000 2.607 402 S HA 0.921 5.391 4.470 -0.001 0.000 0.273 402 S C -1.380 173.102 174.600 -0.198 0.000 1.148 402 S CA -0.518 57.692 58.200 0.017 0.000 0.833 402 S CB 1.260 64.468 63.200 0.014 0.000 1.130 402 S HN 1.107 nan 8.310 nan 0.000 0.470 403 F N 1.048 121.045 119.950 0.079 0.000 2.640 403 F HA 0.666 5.192 4.527 -0.001 0.000 0.324 403 F C -0.166 175.706 175.800 0.120 0.000 1.077 403 F CA -0.615 57.439 58.000 0.090 0.000 0.965 403 F CB 1.708 40.764 39.000 0.093 0.000 1.351 403 F HN 0.338 nan 8.300 nan 0.000 0.487 404 Q N 1.355 121.337 119.800 0.304 0.000 2.372 404 Q HA 0.640 4.980 4.340 -0.001 0.000 0.273 404 Q C -1.379 174.757 176.000 0.227 0.000 1.078 404 Q CA -0.927 55.002 55.803 0.210 0.000 0.806 404 Q CB 2.922 31.722 28.738 0.104 0.000 1.332 404 Q HN 0.549 nan 8.270 nan 0.000 0.435 405 V N -0.404 119.642 119.914 0.220 0.000 2.407 405 V HA 0.646 4.766 4.120 -0.001 0.000 0.291 405 V C -0.723 175.442 176.094 0.118 0.000 1.018 405 V CA -0.616 61.797 62.300 0.188 0.000 0.842 405 V CB 1.249 33.236 31.823 0.274 0.000 0.996 405 V HN 0.728 nan 8.190 nan 0.000 0.426 406 N N 3.128 121.879 118.700 0.085 0.000 2.352 406 N HA 0.431 5.170 4.740 -0.001 0.000 0.291 406 N C -0.876 174.662 175.510 0.046 0.000 1.040 406 N CA -0.760 52.324 53.050 0.057 0.000 0.864 406 N CB 1.640 40.154 38.487 0.044 0.000 1.440 406 N HN 0.983 nan 8.380 nan 0.000 0.483 407 D N 2.153 122.576 120.400 0.039 0.000 2.697 407 D HA -0.192 4.447 4.640 -0.001 0.000 0.235 407 D C 0.963 177.282 176.300 0.032 0.000 1.167 407 D CA 1.698 55.716 54.000 0.031 0.000 0.656 407 D CB -1.054 39.760 40.800 0.024 0.000 1.025 407 D HN 0.985 nan 8.370 nan 0.000 0.419 408 G N 0.058 108.881 108.800 0.039 0.000 2.166 408 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.260 408 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.260 408 G C 0.083 175.003 174.900 0.034 0.000 0.986 408 G CA 0.682 45.803 45.100 0.035 0.000 0.683 408 G HN 0.469 nan 8.290 nan 0.000 0.527 409 K N -0.095 120.331 120.400 0.044 0.000 2.265 409 K HA 0.560 4.880 4.320 -0.001 0.000 0.267 409 K C -0.375 176.264 176.600 0.065 0.000 0.994 409 K CA -1.084 55.229 56.287 0.045 0.000 0.860 409 K CB 2.097 34.621 32.500 0.041 0.000 1.099 409 K HN 0.222 nan 8.250 nan 0.000 0.448 410 L N 3.423 124.681 121.223 0.059 0.000 2.260 410 L HA 0.319 4.658 4.340 -0.001 0.000 0.289 410 L C -0.263 176.683 176.870 0.126 0.000 1.057 410 L CA 0.279 55.172 54.840 0.087 0.000 0.811 410 L CB 0.738 42.812 42.059 0.026 0.000 1.184 410 L HN 0.744 nan 8.230 nan 0.000 0.429 411 T N 1.676 116.335 114.554 0.176 0.000 2.893 411 T HA 1.000 5.350 4.350 -0.001 0.000 0.291 411 T C -0.184 174.644 174.700 0.212 0.000 1.028 411 T CA -0.268 61.928 62.100 0.161 0.000 0.995 411 T CB 1.839 70.759 68.868 0.086 0.000 1.051 411 T HN 1.159 nan 8.240 nan 0.000 0.470 412 G N 0.576 109.434 108.800 0.096 0.000 2.350 412 G HA2 0.431 4.390 3.960 -0.001 0.000 0.304 412 G HA3 0.431 4.390 3.960 -0.001 0.000 0.304 412 G C -1.090 173.650 174.900 -0.266 0.000 1.421 412 G CA -0.815 44.127 45.100 -0.263 0.000 0.934 412 G HN 0.844 nan 8.290 nan 0.000 0.632 413 T N 0.694 114.970 114.554 -0.463 0.000 2.795 413 T HA 0.602 4.952 4.350 -0.001 0.000 0.282 413 T C 0.004 174.624 174.700 -0.133 0.000 0.980 413 T CA -0.203 61.780 62.100 -0.195 0.000 1.012 413 T CB 1.419 70.206 68.868 -0.136 0.000 0.936 413 T HN 0.652 nan 8.240 nan 0.000 0.457 414 I N 4.088 124.724 120.570 0.110 0.000 2.328 414 I HA 0.326 4.495 4.170 -0.001 0.000 0.287 414 I C 0.131 176.313 176.117 0.107 0.000 1.012 414 I CA -0.719 60.710 61.300 0.216 0.000 1.195 414 I CB 0.498 38.667 38.000 0.281 0.000 1.350 414 I HN 0.645 nan 8.210 nan 0.000 0.464 415 N N 5.127 123.877 118.700 0.083 0.000 2.344 415 N HA 0.192 4.932 4.740 -0.001 0.000 0.236 415 N C 0.102 175.650 175.510 0.063 0.000 1.279 415 N CA -0.297 52.786 53.050 0.055 0.000 0.882 415 N CB 0.542 39.056 38.487 0.046 0.000 1.110 415 N HN 0.701 nan 8.380 nan 0.000 0.436 416 A N 1.574 124.424 122.820 0.049 0.000 2.483 416 A HA 0.057 4.376 4.320 -0.001 0.000 0.238 416 A C 0.527 178.144 177.584 0.055 0.000 1.070 416 A CA -0.168 51.899 52.037 0.050 0.000 0.770 416 A CB 0.218 19.242 19.000 0.040 0.000 1.008 416 A HN 0.834 nan 8.150 nan 0.000 0.497 417 R N -0.127 120.408 120.500 0.059 0.000 3.502 417 R HA -0.141 4.198 4.340 -0.001 0.000 0.266 417 R C -0.338 176.001 176.300 0.065 0.000 1.077 417 R CA 1.196 57.333 56.100 0.062 0.000 0.718 417 R CB -2.854 27.480 30.300 0.056 0.000 1.120 417 R HN 0.718 nan 8.270 nan 0.000 0.457 418 S N -1.080 114.664 115.700 0.073 0.000 2.634 418 S HA 0.732 5.202 4.470 -0.001 0.000 0.296 418 S C 0.050 174.700 174.600 0.084 0.000 1.104 418 S CA -0.757 57.489 58.200 0.077 0.000 0.920 418 S CB 3.246 66.494 63.200 0.081 0.000 1.111 418 S HN 0.031 nan 8.310 nan 0.000 0.493 419 V N 1.012 120.975 119.914 0.080 0.000 2.769 419 V HA 0.907 5.026 4.120 -0.001 0.000 0.312 419 V C -0.217 175.910 176.094 0.055 0.000 1.058 419 V CA -0.560 61.781 62.300 0.068 0.000 0.952 419 V CB 1.649 33.516 31.823 0.073 0.000 1.019 419 V HN 1.040 nan 8.190 nan 0.000 0.445 420 A N 3.226 126.047 122.820 0.001 0.000 2.422 420 A HA 0.881 5.201 4.320 -0.001 0.000 0.302 420 A C -1.428 176.068 177.584 -0.148 0.000 1.041 420 A CA -0.514 51.494 52.037 -0.048 0.000 0.708 420 A CB 2.027 20.953 19.000 -0.124 0.000 1.257 420 A HN 0.679 nan 8.150 nan 0.000 0.414 421 V N 3.800 123.645 119.914 -0.114 0.000 2.524 421 V HA 0.489 4.609 4.120 -0.001 0.000 0.297 421 V C -1.183 174.894 176.094 -0.030 0.000 1.035 421 V CA -0.508 61.714 62.300 -0.131 0.000 0.867 421 V CB 1.251 33.069 31.823 -0.009 0.000 1.004 421 V HN 0.726 nan 8.190 nan 0.000 0.426 422 L N 6.283 127.485 121.223 -0.036 0.000 2.381 422 L HA 0.815 5.155 4.340 -0.001 0.000 0.268 422 L C -0.748 176.243 176.870 0.202 0.000 0.997 422 L CA -0.859 53.958 54.840 -0.038 0.000 0.818 422 L CB 1.289 43.155 42.059 -0.322 0.000 1.310 422 L HN 0.881 nan 8.230 nan 0.000 0.416 423 Y N 0.281 120.614 120.300 0.055 0.000 2.643 423 Y HA 0.551 5.101 4.550 -0.001 0.000 0.347 423 Y C -3.148 172.946 175.900 0.324 0.000 1.208 423 Y CA -2.101 56.082 58.100 0.138 0.000 1.245 423 Y CB 0.258 38.824 38.460 0.176 0.000 1.369 423 Y HN 0.390 nan 8.280 nan 0.000 0.487 424 P HA 0.106 nan 4.420 nan 0.000 0.267 424 P C -0.710 176.685 177.300 0.158 0.000 1.201 424 P CA 0.463 63.730 63.100 0.278 0.000 0.775 424 P CB 0.723 32.547 31.700 0.207 0.000 0.854 425 D N 0.000 120.434 120.400 0.056 0.000 6.856 425 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 425 D CA 0.000 54.021 54.000 0.035 0.000 0.868 425 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683