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 2v3r_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIGFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS EMDIWEANSI SEALTPHPcT TVGQEIcEGD GcGGTYSDNR DATA SEQUENCE YGGTcDPDGc DWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.361 174.600 -0.399 0.000 1.055 2 S CA 0.000 58.032 58.200 -0.280 0.000 1.107 2 S CB 0.000 63.074 63.200 -0.211 0.000 0.593 3 A N -0.045 122.523 122.820 -0.419 0.000 2.317 3 A HA 0.798 5.118 4.320 0.000 0.000 0.327 3 A C -0.095 177.239 177.584 -0.416 0.000 1.178 3 A CA -0.637 51.009 52.037 -0.651 0.000 0.817 3 A CB 0.395 18.867 19.000 -0.879 0.000 1.189 3 A HN 1.072 nan 8.150 nan 0.000 0.489 4 c N 0.352 118.711 118.600 -0.401 0.000 2.505 4 c HA 0.830 5.400 4.570 0.000 0.000 0.358 4 c C 1.325 175.386 174.090 -0.048 0.000 1.226 4 c CA 0.355 56.567 56.329 -0.195 0.000 1.900 4 c CB 1.778 44.153 42.510 -0.226 0.000 2.306 4 c HN 0.957 nan 8.230 nan 0.000 0.512 5 T N -1.519 113.063 114.554 0.046 0.000 3.516 5 T HA 0.226 4.576 4.350 0.000 0.000 0.300 5 T C 0.749 175.523 174.700 0.123 0.000 0.995 5 T CA -0.148 62.016 62.100 0.106 0.000 0.982 5 T CB -0.506 68.412 68.868 0.084 0.000 1.199 5 T HN 0.512 nan 8.240 nan 0.000 0.481 6 L N 0.160 121.475 121.223 0.153 0.000 2.191 6 L HA 0.083 4.423 4.340 0.000 0.000 0.212 6 L C 0.926 177.915 176.870 0.199 0.000 1.103 6 L CA 1.094 56.035 54.840 0.170 0.000 0.769 6 L CB -0.322 41.852 42.059 0.192 0.000 0.908 6 L HN 0.458 nan 8.230 nan 0.000 0.438 7 Q N 0.016 119.958 119.800 0.235 0.000 2.310 7 Q HA 0.284 4.624 4.340 0.000 0.000 0.270 7 Q C -0.261 175.856 176.000 0.195 0.000 1.025 7 Q CA -0.413 55.521 55.803 0.218 0.000 0.772 7 Q CB 2.154 31.060 28.738 0.280 0.000 1.253 7 Q HN 0.151 nan 8.270 nan 0.000 0.450 8 S N 1.162 116.950 115.700 0.146 0.000 2.579 8 S HA 0.219 4.689 4.470 0.000 0.000 0.275 8 S C -0.066 174.607 174.600 0.121 0.000 1.345 8 S CA -0.607 57.665 58.200 0.120 0.000 1.031 8 S CB 1.175 64.422 63.200 0.079 0.000 0.892 8 S HN 0.603 nan 8.310 nan 0.000 0.529 9 E N 0.932 121.170 120.200 0.062 0.000 2.102 9 E HA 0.401 4.751 4.350 0.000 0.000 0.263 9 E C -1.324 175.161 176.600 -0.191 0.000 0.894 9 E CA -0.369 56.008 56.400 -0.038 0.000 0.746 9 E CB 0.877 30.451 29.700 -0.210 0.000 1.129 9 E HN 0.646 nan 8.360 nan 0.000 0.416 10 T N 4.736 119.228 114.554 -0.104 0.000 2.864 10 T HA 0.272 4.622 4.350 0.000 0.000 0.310 10 T C -0.758 173.789 174.700 -0.256 0.000 1.040 10 T CA -0.625 61.363 62.100 -0.186 0.000 0.977 10 T CB 0.068 68.903 68.868 -0.054 0.000 0.976 10 T HN 0.455 nan 8.240 nan 0.000 0.459 11 H N 3.316 122.276 119.070 -0.182 0.000 2.899 11 H HA 0.212 4.768 4.556 0.000 0.000 0.303 11 H C -2.287 172.834 175.328 -0.346 0.000 1.042 11 H CA -1.786 54.036 56.048 -0.377 0.000 1.479 11 H CB 0.182 29.817 29.762 -0.210 0.000 1.493 11 H HN 0.261 nan 8.280 nan 0.000 0.534 12 P HA -0.020 nan 4.420 nan 0.000 0.262 12 P C -2.430 174.820 177.300 -0.083 0.000 1.199 12 P CA -0.916 62.064 63.100 -0.199 0.000 0.763 12 P CB 0.306 31.874 31.700 -0.221 0.000 0.790 13 P HA 0.224 nan 4.420 nan 0.000 0.272 13 P C -0.921 176.401 177.300 0.037 0.000 1.223 13 P CA 0.124 63.233 63.100 0.016 0.000 0.784 13 P CB 0.457 32.170 31.700 0.021 0.000 0.923 14 L N 1.780 123.050 121.223 0.078 0.000 2.543 14 L HA 0.432 4.772 4.340 0.000 0.000 0.265 14 L C -0.454 176.536 176.870 0.199 0.000 0.945 14 L CA -0.073 54.839 54.840 0.120 0.000 0.869 14 L CB 1.595 43.719 42.059 0.109 0.000 1.294 14 L HN 0.460 nan 8.230 nan 0.000 0.405 15 T N 0.981 115.642 114.554 0.177 0.000 2.934 15 T HA 0.831 5.181 4.350 0.000 0.000 0.283 15 T C -0.689 174.198 174.700 0.312 0.000 1.005 15 T CA -0.504 61.701 62.100 0.175 0.000 1.041 15 T CB 1.436 70.339 68.868 0.059 0.000 1.042 15 T HN 0.734 nan 8.240 nan 0.000 0.505 16 W N -0.547 120.796 121.300 0.072 0.000 3.066 16 W HA 0.465 5.125 4.660 0.000 0.000 0.330 16 W C -1.677 174.897 176.519 0.092 0.000 1.253 16 W CA -1.030 56.367 57.345 0.088 0.000 1.187 16 W CB 0.937 30.479 29.460 0.136 0.000 1.434 16 W HN 0.512 nan 8.180 nan 0.000 0.572 17 Q N 2.355 122.326 119.800 0.286 0.000 2.293 17 Q HA 0.328 4.668 4.340 0.000 0.000 0.261 17 Q C -0.853 175.289 176.000 0.238 0.000 0.960 17 Q CA -0.596 55.264 55.803 0.096 0.000 0.882 17 Q CB 3.219 32.015 28.738 0.098 0.000 1.275 17 Q HN 0.489 nan 8.270 nan 0.000 0.445 18 K N 2.107 122.520 120.400 0.022 0.000 2.265 18 K HA 0.432 4.752 4.320 0.000 0.000 0.267 18 K C -1.125 175.530 176.600 0.092 0.000 0.994 18 K CA -0.318 56.075 56.287 0.177 0.000 0.860 18 K CB 0.687 33.214 32.500 0.046 0.000 1.099 18 K HN 0.635 nan 8.250 nan 0.000 0.448 19 c N 2.233 120.895 118.600 0.104 0.000 2.399 19 c HA 0.673 5.243 4.570 0.000 0.000 0.348 19 c C -0.043 174.053 174.090 0.011 0.000 1.183 19 c CA -0.677 55.675 56.329 0.038 0.000 2.023 19 c CB 1.155 43.684 42.510 0.031 0.000 2.361 19 c HN 0.946 nan 8.230 nan 0.000 0.521 20 S N -0.017 115.685 115.700 0.003 0.000 2.599 20 S HA 0.454 4.924 4.470 0.000 0.000 0.294 20 S C 0.641 175.238 174.600 -0.006 0.000 1.094 20 S CA 0.132 58.330 58.200 -0.003 0.000 0.931 20 S CB 1.447 64.649 63.200 0.003 0.000 1.093 20 S HN 0.988 nan 8.310 nan 0.000 0.488 21 S N 0.767 116.462 115.700 -0.007 0.000 2.419 21 S HA -0.004 4.466 4.470 0.000 0.000 0.233 21 S C 1.740 176.339 174.600 -0.002 0.000 1.016 21 S CA 0.995 59.192 58.200 -0.005 0.000 0.974 21 S CB -1.281 61.917 63.200 -0.003 0.000 0.786 21 S HN 1.209 nan 8.310 nan 0.000 0.492 22 G N 0.400 109.199 108.800 -0.001 0.000 2.848 22 G HA2 0.400 4.360 3.960 0.000 0.000 0.208 22 G HA3 0.400 4.360 3.960 0.000 0.000 0.208 22 G C 1.013 175.913 174.900 -0.001 0.000 1.152 22 G CA 0.093 45.192 45.100 -0.001 0.000 0.789 22 G HN 1.435 nan 8.290 nan 0.000 0.531 23 G N -1.020 107.780 108.800 -0.000 0.000 2.168 23 G HA2 -0.107 3.854 3.960 0.000 0.000 0.197 23 G HA3 -0.107 3.854 3.960 0.000 0.000 0.197 23 G C 0.354 175.255 174.900 0.002 0.000 0.997 23 G CA 0.618 45.718 45.100 0.001 0.000 0.658 23 G HN 1.311 nan 8.290 nan 0.000 0.513 24 T N -2.145 112.410 114.554 0.001 0.000 2.932 24 T HA 0.715 5.065 4.350 0.000 0.000 0.289 24 T C -0.034 174.668 174.700 0.003 0.000 1.039 24 T CA -0.305 61.795 62.100 0.001 0.000 1.024 24 T CB 2.732 71.598 68.868 -0.003 0.000 1.090 24 T HN 0.701 nan 8.240 nan 0.000 0.496 25 c N 1.993 120.594 118.600 0.002 0.000 2.561 25 c HA 0.930 5.500 4.570 0.000 0.000 0.319 25 c C 0.420 174.500 174.090 -0.017 0.000 1.198 25 c CA -0.673 55.657 56.329 0.002 0.000 1.665 25 c CB 1.251 43.771 42.510 0.016 0.000 2.258 25 c HN 1.195 nan 8.230 nan 0.000 0.493 26 T N -0.220 114.311 114.554 -0.039 0.000 2.886 26 T HA 0.465 4.815 4.350 0.000 0.000 0.292 26 T C -0.955 173.666 174.700 -0.132 0.000 1.012 26 T CA -0.476 61.581 62.100 -0.071 0.000 0.982 26 T CB 1.441 70.265 68.868 -0.072 0.000 1.018 26 T HN 0.782 nan 8.240 nan 0.000 0.451 27 Q N 1.789 121.510 119.800 -0.131 0.000 2.332 27 Q HA 0.226 4.566 4.340 0.000 0.000 0.263 27 Q C -0.635 175.188 176.000 -0.295 0.000 0.979 27 Q CA -0.365 55.328 55.803 -0.183 0.000 0.885 27 Q CB 0.532 29.205 28.738 -0.107 0.000 1.218 27 Q HN 0.564 nan 8.270 nan 0.000 0.405 28 Q N 2.186 121.674 119.800 -0.520 0.000 2.306 28 Q HA 0.409 4.749 4.340 0.000 0.000 0.265 28 Q C -1.077 174.678 176.000 -0.408 0.000 1.022 28 Q CA -0.435 54.974 55.803 -0.656 0.000 0.853 28 Q CB 2.248 30.064 28.738 -1.536 0.000 1.327 28 Q HN 0.572 nan 8.270 nan 0.000 0.449 29 T N 1.258 115.703 114.554 -0.181 0.000 2.791 29 T HA 0.684 5.034 4.350 0.000 0.000 0.288 29 T C -0.040 174.713 174.700 0.088 0.000 0.999 29 T CA -0.485 61.602 62.100 -0.022 0.000 0.952 29 T CB 1.273 70.132 68.868 -0.015 0.000 0.938 29 T HN 0.686 nan 8.240 nan 0.000 0.444 30 G N 1.724 110.647 108.800 0.204 0.000 3.262 30 G HA2 0.858 4.818 3.960 0.000 0.000 0.229 30 G HA3 0.858 4.818 3.960 0.000 0.000 0.229 30 G C -0.743 174.237 174.900 0.133 0.000 1.280 30 G CA -0.601 44.632 45.100 0.222 0.000 0.951 30 G HN 0.923 nan 8.290 nan 0.000 0.589 31 S N -2.447 113.306 115.700 0.089 0.000 2.672 31 S HA 0.716 5.186 4.470 0.000 0.000 0.271 31 S C -1.005 173.574 174.600 -0.035 0.000 1.171 31 S CA -0.096 58.119 58.200 0.025 0.000 0.817 31 S CB 1.193 64.413 63.200 0.033 0.000 1.150 31 S HN 1.867 nan 8.310 nan 0.000 0.478 32 V N -1.529 118.327 119.914 -0.097 0.000 2.864 32 V HA 0.999 5.119 4.120 0.000 0.000 0.314 32 V C -0.570 175.410 176.094 -0.191 0.000 1.073 32 V CA -0.770 61.451 62.300 -0.132 0.000 0.956 32 V CB 1.245 32.999 31.823 -0.114 0.000 1.023 32 V HN 1.271 nan 8.190 nan 0.000 0.435 33 V N 4.792 124.629 119.914 -0.128 0.000 2.709 33 V HA 0.604 4.724 4.120 0.000 0.000 0.308 33 V C -0.415 175.680 176.094 0.003 0.000 1.062 33 V CA -0.749 61.556 62.300 0.008 0.000 0.901 33 V CB 1.802 33.542 31.823 -0.138 0.000 1.003 33 V HN 1.058 nan 8.190 nan 0.000 0.425 34 I N 4.996 125.636 120.570 0.117 0.000 2.519 34 I HA 0.272 4.442 4.170 0.000 0.000 0.287 34 I C 0.563 176.584 176.117 -0.159 0.000 1.047 34 I CA -0.101 61.058 61.300 -0.235 0.000 1.381 34 I CB 0.801 38.496 38.000 -0.508 0.000 1.417 34 I HN 0.807 nan 8.210 nan 0.000 0.540 35 D N 5.564 125.794 120.400 -0.282 0.000 2.472 35 D HA -0.035 4.605 4.640 0.000 0.000 0.237 35 D C 0.901 177.343 176.300 0.238 0.000 1.141 35 D CA 0.450 54.494 54.000 0.074 0.000 0.875 35 D CB 1.603 42.426 40.800 0.038 0.000 1.192 35 D HN 0.742 nan 8.370 nan 0.000 0.450 36 A N 4.523 127.518 122.820 0.291 0.000 2.032 36 A HA -0.265 4.055 4.320 0.000 0.000 0.221 36 A C 1.910 179.639 177.584 0.242 0.000 1.165 36 A CA 1.520 53.713 52.037 0.261 0.000 0.645 36 A CB -0.425 18.729 19.000 0.257 0.000 0.807 36 A HN 0.705 nan 8.150 nan 0.000 0.453 37 N N -1.182 117.671 118.700 0.255 0.000 2.309 37 N HA -0.115 4.625 4.740 0.000 0.000 0.182 37 N C 1.288 176.790 175.510 -0.013 0.000 1.018 37 N CA 0.942 54.025 53.050 0.055 0.000 0.876 37 N CB -0.197 38.240 38.487 -0.084 0.000 0.972 37 N HN 0.730 nan 8.380 nan 0.000 0.434 38 W N 1.188 122.476 121.300 -0.019 0.000 2.905 38 W HA 0.113 4.773 4.660 0.000 0.000 0.251 38 W C 0.331 176.921 176.519 0.118 0.000 1.305 38 W CA -0.162 57.191 57.345 0.013 0.000 1.465 38 W CB 0.125 29.481 29.460 -0.173 0.000 1.122 38 W HN -0.001 nan 8.180 nan 0.000 0.659 39 R N -0.366 120.304 120.500 0.283 0.000 2.577 39 R HA 0.058 4.398 4.340 0.000 0.000 0.269 39 R C -0.396 176.122 176.300 0.364 0.000 1.084 39 R CA -0.803 55.489 56.100 0.320 0.000 1.163 39 R CB 0.454 30.906 30.300 0.253 0.000 1.100 39 R HN -0.239 nan 8.270 nan 0.000 0.547 40 W N 2.018 123.433 121.300 0.192 0.000 2.303 40 W HA 0.089 4.749 4.660 0.000 0.000 0.318 40 W C -0.855 175.762 176.519 0.163 0.000 1.362 40 W CA -0.075 57.376 57.345 0.177 0.000 1.234 40 W CB 0.588 30.168 29.460 0.201 0.000 1.248 40 W HN 0.314 nan 8.180 nan 0.000 0.546 41 T N 7.608 122.259 114.554 0.161 0.000 2.772 41 T HA 0.343 4.693 4.350 0.000 0.000 0.288 41 T C -0.749 173.871 174.700 -0.134 0.000 0.994 41 T CA -0.187 61.887 62.100 -0.042 0.000 0.951 41 T CB 0.489 69.438 68.868 0.136 0.000 0.933 41 T HN 0.483 nan 8.240 nan 0.000 0.447 42 H N 0.744 119.571 119.070 -0.405 0.000 2.941 42 H HA 0.819 5.375 4.556 0.000 0.000 0.344 42 H C -0.307 174.893 175.328 -0.213 0.000 1.235 42 H CA -1.279 54.548 56.048 -0.368 0.000 1.149 42 H CB 0.561 29.841 29.762 -0.803 0.000 1.885 42 H HN 0.610 nan 8.280 nan 0.000 0.558 43 A N 0.481 123.331 122.820 0.051 0.000 2.498 43 A HA 0.182 4.502 4.320 0.000 0.000 0.239 43 A C 1.542 179.128 177.584 0.004 0.000 1.068 43 A CA 0.216 52.268 52.037 0.024 0.000 0.766 43 A CB -0.464 18.573 19.000 0.061 0.000 1.003 43 A HN 0.993 nan 8.150 nan 0.000 0.497 44 T N -0.071 114.444 114.554 -0.065 0.000 2.881 44 T HA -0.127 4.223 4.350 0.000 0.000 0.270 44 T C 0.767 175.459 174.700 -0.013 0.000 1.068 44 T CA 1.683 63.730 62.100 -0.088 0.000 1.131 44 T CB -0.303 68.511 68.868 -0.090 0.000 0.871 44 T HN 0.671 nan 8.240 nan 0.000 0.479 45 N N 1.325 120.033 118.700 0.013 0.000 2.204 45 N HA 0.240 4.980 4.740 0.000 0.000 0.219 45 N C 0.132 175.661 175.510 0.032 0.000 1.151 45 N CA 0.274 53.336 53.050 0.019 0.000 0.867 45 N CB 0.990 39.482 38.487 0.008 0.000 1.043 45 N HN 0.694 nan 8.380 nan 0.000 0.516 46 S N -1.811 113.921 115.700 0.053 0.000 2.727 46 S HA 0.385 4.855 4.470 0.000 0.000 0.278 46 S C -0.089 174.509 174.600 -0.003 0.000 1.186 46 S CA -0.584 57.637 58.200 0.036 0.000 0.836 46 S CB 1.190 64.415 63.200 0.041 0.000 1.186 46 S HN -0.153 nan 8.310 nan 0.000 0.499 47 S N 0.726 116.422 115.700 -0.006 0.000 2.597 47 S HA 0.273 4.743 4.470 0.000 0.000 0.224 47 S C 0.087 174.799 174.600 0.186 0.000 0.955 47 S CA -0.188 58.019 58.200 0.011 0.000 0.933 47 S CB -0.289 63.020 63.200 0.180 0.000 0.788 47 S HN 0.726 nan 8.310 nan 0.000 0.488 48 T N 4.254 118.885 114.554 0.129 0.000 2.834 48 T HA 0.121 4.471 4.350 0.000 0.000 0.298 48 T C 0.333 175.154 174.700 0.202 0.000 0.966 48 T CA -0.288 61.902 62.100 0.150 0.000 1.141 48 T CB 0.142 69.067 68.868 0.096 0.000 0.905 48 T HN 0.224 nan 8.240 nan 0.000 0.535 49 N N 1.866 120.715 118.700 0.250 0.000 2.492 49 N HA 0.046 4.786 4.740 0.000 0.000 0.262 49 N C 0.811 176.422 175.510 0.168 0.000 1.202 49 N CA -0.336 52.882 53.050 0.281 0.000 0.926 49 N CB 0.690 39.328 38.487 0.252 0.000 1.078 49 N HN 0.634 nan 8.380 nan 0.000 0.454 50 c N 1.061 119.760 118.600 0.165 0.000 2.485 50 c HA 0.076 4.646 4.570 0.000 0.000 0.277 50 c C 0.658 174.851 174.090 0.171 0.000 1.376 50 c CA 0.099 56.546 56.329 0.196 0.000 1.759 50 c CB -1.126 41.543 42.510 0.265 0.000 1.970 50 c HN 0.707 nan 8.230 nan 0.000 0.509 51 Y N 0.626 120.840 120.300 -0.144 0.000 2.457 51 Y HA 0.590 5.140 4.550 0.000 0.000 0.343 51 Y C -1.384 174.390 175.900 -0.211 0.000 0.994 51 Y CA -0.721 57.109 58.100 -0.449 0.000 1.031 51 Y CB 1.096 39.010 38.460 -0.910 0.000 1.246 51 Y HN 0.121 nan 8.280 nan 0.000 0.449 52 D N 3.393 123.409 120.400 -0.639 0.000 2.927 52 D HA 0.515 5.155 4.640 0.000 0.000 0.219 52 D C 0.423 176.412 176.300 -0.518 0.000 1.248 52 D CA 0.874 54.649 54.000 -0.374 0.000 0.861 52 D CB 1.793 42.501 40.800 -0.153 0.000 1.677 52 D HN 0.988 nan 8.370 nan 0.000 0.511 53 G N 3.693 112.300 108.800 -0.322 0.000 2.602 53 G HA2 -0.336 3.624 3.960 0.000 0.000 0.310 53 G HA3 -0.336 3.624 3.960 0.000 0.000 0.310 53 G C 0.440 175.122 174.900 -0.364 0.000 1.183 53 G CA 0.921 45.869 45.100 -0.254 0.000 0.979 53 G HN 1.076 nan 8.290 nan 0.000 0.545 54 N N 0.173 118.680 118.700 -0.322 0.000 2.365 54 N HA 0.437 5.177 4.740 0.000 0.000 0.257 54 N C 0.038 175.462 175.510 -0.144 0.000 1.287 54 N CA 1.015 53.963 53.050 -0.171 0.000 0.882 54 N CB 0.895 39.442 38.487 0.100 0.000 1.250 54 N HN 0.897 nan 8.380 nan 0.000 0.507 55 T N -1.376 112.853 114.554 -0.541 0.000 2.916 55 T HA 0.615 4.965 4.350 0.000 0.000 0.292 55 T C -1.582 172.762 174.700 -0.593 0.000 1.055 55 T CA -0.508 61.404 62.100 -0.313 0.000 1.009 55 T CB 0.914 69.720 68.868 -0.104 0.000 1.118 55 T HN 0.206 nan 8.240 nan 0.000 0.497 56 W N 1.542 122.656 121.300 -0.311 0.000 2.516 56 W HA 0.569 5.229 4.660 0.000 0.000 0.343 56 W C 0.723 177.162 176.519 -0.132 0.000 1.094 56 W CA -0.650 56.562 57.345 -0.222 0.000 1.250 56 W CB 1.277 30.588 29.460 -0.247 0.000 1.308 56 W HN 0.628 nan 8.180 nan 0.000 0.588 57 S N 1.370 117.180 115.700 0.184 0.000 2.555 57 S HA -0.027 4.443 4.470 0.000 0.000 0.293 57 S C 1.344 176.003 174.600 0.098 0.000 1.248 57 S CA 0.379 58.647 58.200 0.113 0.000 1.096 57 S CB 0.299 63.565 63.200 0.109 0.000 0.881 57 S HN 0.541 nan 8.310 nan 0.000 0.498 58 S N 3.391 119.127 115.700 0.059 0.000 2.453 58 S HA -0.106 4.364 4.470 0.000 0.000 0.231 58 S C 1.782 176.392 174.600 0.017 0.000 1.005 58 S CA 1.113 59.332 58.200 0.032 0.000 0.949 58 S CB -0.786 62.429 63.200 0.025 0.000 0.774 58 S HN 0.911 nan 8.310 nan 0.000 0.510 59 T N 0.490 115.059 114.554 0.025 0.000 2.939 59 T HA 0.267 4.617 4.350 0.000 0.000 0.254 59 T C 1.818 176.530 174.700 0.020 0.000 1.041 59 T CA 0.329 62.440 62.100 0.018 0.000 1.142 59 T CB -0.715 68.166 68.868 0.020 0.000 0.874 59 T HN 0.324 nan 8.240 nan 0.000 0.452 60 L N 0.318 121.564 121.223 0.039 0.000 2.156 60 L HA 0.177 4.517 4.340 0.000 0.000 0.208 60 L C 0.957 177.844 176.870 0.028 0.000 1.095 60 L CA 0.417 55.284 54.840 0.045 0.000 0.770 60 L CB -0.098 42.007 42.059 0.076 0.000 0.914 60 L HN 0.385 nan 8.230 nan 0.000 0.439 61 c N 0.280 118.890 118.600 0.017 0.000 3.276 61 c HA 0.263 4.833 4.570 0.000 0.000 0.226 61 c C -0.969 173.051 174.090 -0.116 0.000 1.502 61 c CA -0.894 55.394 56.329 -0.069 0.000 1.488 61 c CB 0.019 42.477 42.510 -0.086 0.000 2.014 61 c HN 0.229 nan 8.230 nan 0.000 0.492 62 P HA -0.018 nan 4.420 nan 0.000 0.229 62 P C -0.119 177.115 177.300 -0.110 0.000 1.160 62 P CA 1.419 64.473 63.100 -0.077 0.000 0.777 62 P CB 0.363 32.035 31.700 -0.045 0.000 0.814 63 D N -3.595 116.721 120.400 -0.140 0.000 2.639 63 D HA 0.143 4.783 4.640 0.000 0.000 0.271 63 D C 0.559 176.741 176.300 -0.196 0.000 1.254 63 D CA -0.801 53.106 54.000 -0.155 0.000 0.810 63 D CB -0.246 40.496 40.800 -0.096 0.000 1.351 63 D HN -0.437 nan 8.370 nan 0.000 0.427 64 N N -0.016 118.565 118.700 -0.198 0.000 2.166 64 N HA -0.111 4.629 4.740 0.000 0.000 0.186 64 N C 0.991 176.440 175.510 -0.103 0.000 1.019 64 N CA 1.281 54.208 53.050 -0.204 0.000 0.856 64 N CB -0.160 38.239 38.487 -0.146 0.000 0.993 64 N HN 0.507 nan 8.380 nan 0.000 0.426 65 E N -0.264 119.899 120.200 -0.061 0.000 2.046 65 E HA 0.005 4.355 4.350 0.000 0.000 0.190 65 E C 1.997 178.585 176.600 -0.019 0.000 0.982 65 E CA 1.149 57.537 56.400 -0.021 0.000 0.800 65 E CB -0.522 29.170 29.700 -0.013 0.000 0.756 65 E HN 0.236 nan 8.360 nan 0.000 0.449 66 T N 0.224 114.756 114.554 -0.037 0.000 2.746 66 T HA -0.218 4.132 4.350 0.000 0.000 0.267 66 T C 2.031 176.720 174.700 -0.019 0.000 1.039 66 T CA 1.230 63.314 62.100 -0.028 0.000 1.142 66 T CB -0.664 68.183 68.868 -0.036 0.000 0.866 66 T HN 0.315 nan 8.240 nan 0.000 0.444 67 c N 1.703 120.275 118.600 -0.047 0.000 2.413 67 c HA -0.037 4.533 4.570 0.000 0.000 0.276 67 c C 3.145 177.299 174.090 0.106 0.000 1.236 67 c CA 0.946 57.265 56.329 -0.016 0.000 1.735 67 c CB -1.440 40.955 42.510 -0.191 0.000 2.031 67 c HN 0.613 nan 8.230 nan 0.000 0.474 68 A N -0.256 122.642 122.820 0.129 0.000 1.972 68 A HA -0.167 4.154 4.320 0.000 0.000 0.219 68 A C 2.094 179.695 177.584 0.028 0.000 1.169 68 A CA 2.188 54.325 52.037 0.166 0.000 0.635 68 A CB -0.611 18.479 19.000 0.149 0.000 0.810 68 A HN 0.676 nan 8.150 nan 0.000 0.446 69 K N 0.353 120.761 120.400 0.013 0.000 2.057 69 K HA -0.073 4.247 4.320 0.000 0.000 0.206 69 K C 1.378 177.966 176.600 -0.021 0.000 1.050 69 K CA 1.718 57.997 56.287 -0.013 0.000 0.935 69 K CB -0.189 32.306 32.500 -0.009 0.000 0.715 69 K HN 0.413 nan 8.250 nan 0.000 0.439 70 N N -0.768 117.931 118.700 -0.001 0.000 2.463 70 N HA 0.006 4.746 4.740 0.000 0.000 0.181 70 N C -0.457 175.042 175.510 -0.020 0.000 1.078 70 N CA 0.399 53.447 53.050 -0.004 0.000 0.902 70 N CB -0.014 38.483 38.487 0.016 0.000 0.970 70 N HN 0.123 nan 8.380 nan 0.000 0.451 71 c N 0.209 118.797 118.600 -0.021 0.000 2.614 71 c HA 0.723 5.293 4.570 0.000 0.000 0.320 71 c C 0.365 174.329 174.090 -0.209 0.000 1.200 71 c CA -1.384 54.913 56.329 -0.053 0.000 1.700 71 c CB 0.913 43.516 42.510 0.153 0.000 2.275 71 c HN 0.512 nan 8.230 nan 0.000 0.492 72 c N 1.042 119.424 118.600 -0.363 0.000 2.889 72 c HA 0.845 5.415 4.570 0.000 0.000 0.307 72 c C -0.856 172.909 174.090 -0.541 0.000 1.251 72 c CA -0.964 55.071 56.329 -0.490 0.000 1.593 72 c CB -0.231 41.963 42.510 -0.525 0.000 2.104 72 c HN 0.849 nan 8.230 nan 0.000 0.476 73 L N 2.089 123.023 121.223 -0.481 0.000 2.334 73 L HA 0.501 4.841 4.340 0.000 0.000 0.277 73 L C 0.247 176.920 176.870 -0.329 0.000 1.075 73 L CA 0.327 54.975 54.840 -0.320 0.000 0.804 73 L CB 0.672 42.606 42.059 -0.207 0.000 1.174 73 L HN 0.733 nan 8.230 nan 0.000 0.438 74 D N 0.553 120.913 120.400 -0.066 0.000 2.449 74 D HA 0.395 5.035 4.640 0.000 0.000 0.250 74 D C -0.146 176.374 176.300 0.366 0.000 1.050 74 D CA -0.278 53.794 54.000 0.121 0.000 1.024 74 D CB 2.264 43.212 40.800 0.247 0.000 1.218 74 D HN 0.571 nan 8.370 nan 0.000 0.566 75 G N -0.811 108.231 108.800 0.403 0.000 2.634 75 G HA2 0.483 4.443 3.960 0.000 0.000 0.255 75 G HA3 0.483 4.443 3.960 0.000 0.000 0.255 75 G C -0.822 174.244 174.900 0.277 0.000 1.205 75 G CA -0.136 45.176 45.100 0.354 0.000 0.884 75 G HN 0.418 nan 8.290 nan 0.000 0.549 76 A N -0.350 122.571 122.820 0.167 0.000 2.331 76 A HA 0.731 5.051 4.320 0.000 0.000 0.320 76 A C 0.271 177.913 177.584 0.098 0.000 1.138 76 A CA -0.123 51.968 52.037 0.090 0.000 0.790 76 A CB 1.431 20.157 19.000 -0.456 0.000 1.206 76 A HN 1.743 nan 8.150 nan 0.000 0.470 77 A N 2.229 125.147 122.820 0.163 0.000 2.666 77 A HA 0.499 4.819 4.320 0.000 0.000 0.312 77 A C 0.310 178.004 177.584 0.183 0.000 1.471 77 A CA -0.343 51.783 52.037 0.149 0.000 1.134 77 A CB -0.710 18.329 19.000 0.066 0.000 1.129 77 A HN 0.823 nan 8.150 nan 0.000 0.539 78 Y N 2.180 122.607 120.300 0.212 0.000 2.128 78 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 78 Y C 2.560 178.566 175.900 0.177 0.000 1.154 78 Y CA 2.714 60.948 58.100 0.223 0.000 1.149 78 Y CB -0.272 38.259 38.460 0.119 0.000 0.976 78 Y HN 0.670 nan 8.280 nan 0.000 0.505 79 A N -0.658 122.312 122.820 0.250 0.000 1.861 79 A HA -0.116 4.204 4.320 0.000 0.000 0.212 79 A C 2.375 180.009 177.584 0.084 0.000 1.199 79 A CA 1.614 53.742 52.037 0.152 0.000 0.613 79 A CB -1.072 17.998 19.000 0.117 0.000 0.846 79 A HN 0.444 nan 8.150 nan 0.000 0.446 80 S N -1.151 114.580 115.700 0.052 0.000 2.406 80 S HA -0.080 4.390 4.470 0.000 0.000 0.228 80 S C 1.725 176.278 174.600 -0.078 0.000 1.020 80 S CA 1.732 59.930 58.200 -0.004 0.000 0.965 80 S CB -0.662 62.535 63.200 -0.005 0.000 0.798 80 S HN 0.440 nan 8.310 nan 0.000 0.488 81 T N 0.301 114.759 114.554 -0.159 0.000 2.983 81 T HA 0.208 4.558 4.350 0.000 0.000 0.250 81 T C 0.763 175.164 174.700 -0.498 0.000 1.037 81 T CA 0.737 62.580 62.100 -0.429 0.000 1.142 81 T CB -0.257 68.168 68.868 -0.738 0.000 0.876 81 T HN 0.533 nan 8.240 nan 0.000 0.455 82 Y N 0.359 120.665 120.300 0.010 0.000 2.467 82 Y HA 0.452 5.002 4.550 0.000 0.000 0.250 82 Y C 1.733 177.658 175.900 0.042 0.000 1.155 82 Y CA -0.528 57.582 58.100 0.016 0.000 1.249 82 Y CB 0.171 38.589 38.460 -0.070 0.000 1.146 82 Y HN 0.284 nan 8.280 nan 0.000 0.524 83 G N 0.961 109.848 108.800 0.146 0.000 2.198 83 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 83 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 83 G C -0.436 174.553 174.900 0.147 0.000 1.025 83 G CA 0.356 45.532 45.100 0.128 0.000 0.769 83 G HN 0.142 nan 8.290 nan 0.000 0.507 84 V N 1.377 121.404 119.914 0.188 0.000 2.357 84 V HA 0.793 4.913 4.120 0.000 0.000 0.284 84 V C 0.548 176.744 176.094 0.171 0.000 1.018 84 V CA 0.215 62.627 62.300 0.187 0.000 0.841 84 V CB 1.595 33.572 31.823 0.256 0.000 0.991 84 V HN 0.818 nan 8.190 nan 0.000 0.437 85 T N 0.775 115.398 114.554 0.116 0.000 2.906 85 T HA 0.845 5.195 4.350 0.000 0.000 0.295 85 T C -0.318 174.421 174.700 0.065 0.000 1.061 85 T CA -0.610 61.542 62.100 0.086 0.000 1.000 85 T CB 2.167 71.080 68.868 0.075 0.000 1.103 85 T HN 0.730 nan 8.240 nan 0.000 0.486 86 T N -1.907 112.675 114.554 0.046 0.000 2.906 86 T HA 0.781 5.132 4.350 0.000 0.000 0.295 86 T C -0.675 174.051 174.700 0.043 0.000 1.075 86 T CA -0.919 61.208 62.100 0.044 0.000 1.005 86 T CB 1.852 70.738 68.868 0.030 0.000 1.136 86 T HN 0.893 nan 8.240 nan 0.000 0.498 87 S N 0.412 116.141 115.700 0.049 0.000 2.680 87 S HA 0.586 5.056 4.470 0.000 0.000 0.262 87 S C 0.775 175.405 174.600 0.050 0.000 1.138 87 S CA 0.554 58.780 58.200 0.044 0.000 1.072 87 S CB 0.048 63.273 63.200 0.041 0.000 1.097 87 S HN 2.094 nan 8.310 nan 0.000 0.468 88 G N 5.473 114.301 108.800 0.047 0.000 2.620 88 G HA2 -0.396 3.564 3.960 0.000 0.000 0.315 88 G HA3 -0.396 3.564 3.960 0.000 0.000 0.315 88 G C 0.511 175.455 174.900 0.073 0.000 1.179 88 G CA 0.944 46.075 45.100 0.051 0.000 0.971 88 G HN 1.362 nan 8.290 nan 0.000 0.544 89 N N 0.810 119.559 118.700 0.081 0.000 2.270 89 N HA 0.389 5.129 4.740 0.000 0.000 0.198 89 N C 0.425 176.004 175.510 0.116 0.000 1.117 89 N CA 1.174 54.291 53.050 0.111 0.000 0.845 89 N CB 0.743 39.296 38.487 0.110 0.000 0.980 89 N HN 0.711 nan 8.380 nan 0.000 0.486 90 S N 0.145 115.904 115.700 0.098 0.000 2.501 90 S HA 0.652 5.122 4.470 0.000 0.000 0.301 90 S C -1.328 173.333 174.600 0.100 0.000 1.096 90 S CA -0.831 57.431 58.200 0.103 0.000 1.063 90 S CB 0.552 63.800 63.200 0.080 0.000 1.042 90 S HN 0.286 nan 8.310 nan 0.000 0.494 91 L N 3.963 125.261 121.223 0.126 0.000 2.381 91 L HA 0.719 5.059 4.340 0.000 0.000 0.274 91 L C -0.875 176.064 176.870 0.116 0.000 0.988 91 L CA 0.109 55.021 54.840 0.120 0.000 0.824 91 L CB 1.965 44.111 42.059 0.146 0.000 1.263 91 L HN 0.591 nan 8.230 nan 0.000 0.410 92 S N 5.699 121.451 115.700 0.086 0.000 2.482 92 S HA 0.741 5.211 4.470 0.000 0.000 0.303 92 S C -0.579 174.072 174.600 0.084 0.000 1.091 92 S CA -0.393 57.846 58.200 0.065 0.000 1.057 92 S CB 1.226 64.456 63.200 0.051 0.000 1.031 92 S HN 0.524 nan 8.310 nan 0.000 0.485 93 I N 2.352 122.971 120.570 0.081 0.000 2.410 93 I HA 0.439 4.609 4.170 0.000 0.000 0.286 93 I C 0.710 176.899 176.117 0.120 0.000 1.009 93 I CA -0.640 60.725 61.300 0.108 0.000 1.111 93 I CB 1.665 39.741 38.000 0.127 0.000 1.262 93 I HN 0.697 nan 8.210 nan 0.000 0.443 94 G N 3.250 112.133 108.800 0.139 0.000 2.507 94 G HA2 0.251 4.211 3.960 0.000 0.000 0.271 94 G HA3 0.251 4.211 3.960 0.000 0.000 0.271 94 G C -0.043 175.010 174.900 0.256 0.000 1.189 94 G CA -0.173 45.025 45.100 0.164 0.000 0.859 94 G HN 0.527 nan 8.290 nan 0.000 0.542 95 F N 1.171 121.169 119.950 0.080 0.000 2.092 95 F HA 0.260 4.787 4.527 0.000 0.000 0.286 95 F C 1.006 176.878 175.800 0.121 0.000 1.116 95 F CA 0.421 58.483 58.000 0.103 0.000 1.185 95 F CB -0.055 38.989 39.000 0.073 0.000 1.034 95 F HN 0.166 nan 8.300 nan 0.000 0.479 96 V N 1.571 121.438 119.914 -0.079 0.000 2.417 96 V HA 0.360 4.480 4.120 0.000 0.000 0.291 96 V C -0.591 175.484 176.094 -0.032 0.000 1.024 96 V CA -0.517 61.674 62.300 -0.181 0.000 0.861 96 V CB 1.177 32.850 31.823 -0.249 0.000 0.985 96 V HN 0.234 nan 8.190 nan 0.000 0.436 97 T N 4.506 119.047 114.554 -0.022 0.000 2.809 97 T HA 0.400 4.750 4.350 0.000 0.000 0.284 97 T C -0.536 174.137 174.700 -0.044 0.000 0.992 97 T CA -0.397 61.695 62.100 -0.014 0.000 0.957 97 T CB 1.449 70.317 68.868 -0.000 0.000 0.942 97 T HN 0.629 nan 8.240 nan 0.000 0.439 98 Q N 2.739 122.515 119.800 -0.040 0.000 2.331 98 Q HA 0.596 4.936 4.340 0.000 0.000 0.257 98 Q C 0.161 176.127 176.000 -0.057 0.000 0.957 98 Q CA -0.244 55.529 55.803 -0.049 0.000 0.923 98 Q CB 0.683 29.399 28.738 -0.036 0.000 1.212 98 Q HN 0.804 nan 8.270 nan 0.000 0.443 99 S N 2.390 118.043 115.700 -0.078 0.000 4.094 99 S HA 0.660 5.130 4.470 0.000 0.000 0.236 99 S C 1.080 175.630 174.600 -0.083 0.000 1.056 99 S CA -0.087 58.062 58.200 -0.084 0.000 1.564 99 S CB -0.395 62.736 63.200 -0.116 0.000 1.097 99 S HN 0.564 nan 8.310 nan 0.000 0.734 100 A N 0.138 122.898 122.820 -0.099 0.000 2.070 100 A HA 0.194 4.514 4.320 0.000 0.000 0.220 100 A C 0.810 178.334 177.584 -0.099 0.000 1.159 100 A CA 1.303 53.281 52.037 -0.099 0.000 0.656 100 A CB -0.685 18.243 19.000 -0.120 0.000 0.800 100 A HN 0.660 nan 8.150 nan 0.000 0.453 101 Q N -2.169 117.566 119.800 -0.108 0.000 2.544 101 Q HA 0.488 4.828 4.340 0.000 0.000 0.291 101 Q C -0.615 175.334 176.000 -0.084 0.000 1.068 101 Q CA -0.665 55.082 55.803 -0.093 0.000 0.785 101 Q CB 1.463 30.140 28.738 -0.102 0.000 1.481 101 Q HN 0.289 nan 8.270 nan 0.000 0.430 102 K N 1.199 121.561 120.400 -0.064 0.000 2.234 102 K HA 0.348 4.668 4.320 0.000 0.000 0.282 102 K C -0.991 175.584 176.600 -0.041 0.000 1.039 102 K CA -0.135 56.119 56.287 -0.054 0.000 0.928 102 K CB 0.511 32.985 32.500 -0.043 0.000 1.039 102 K HN 0.602 nan 8.250 nan 0.000 0.470 103 N N 2.569 121.251 118.700 -0.031 0.000 2.321 103 N HA 0.278 5.018 4.740 0.000 0.000 0.299 103 N C -1.803 173.746 175.510 0.065 0.000 1.048 103 N CA -0.709 52.370 53.050 0.048 0.000 0.836 103 N CB 1.717 40.235 38.487 0.051 0.000 1.269 103 N HN 0.193 nan 8.380 nan 0.000 0.486 104 V N 3.091 123.091 119.914 0.143 0.000 2.357 104 V HA 0.758 4.878 4.120 0.000 0.000 0.284 104 V C 0.995 177.335 176.094 0.411 0.000 1.018 104 V CA 0.138 62.509 62.300 0.118 0.000 0.841 104 V CB 0.139 31.998 31.823 0.060 0.000 0.991 104 V HN 1.048 nan 8.190 nan 0.000 0.437 105 G N 4.207 113.236 108.800 0.381 0.000 2.697 105 G HA2 0.321 4.281 3.960 0.000 0.000 0.240 105 G HA3 0.321 4.281 3.960 0.000 0.000 0.240 105 G C -0.146 174.931 174.900 0.295 0.000 1.346 105 G CA 0.157 45.528 45.100 0.451 0.000 0.887 105 G HN 2.123 nan 8.290 nan 0.000 0.569 106 A N -0.918 121.881 122.820 -0.035 0.000 2.599 106 A HA 0.860 5.180 4.320 0.000 0.000 0.294 106 A C -0.405 176.695 177.584 -0.806 0.000 1.055 106 A CA 0.643 52.193 52.037 -0.812 0.000 0.683 106 A CB 1.587 20.306 19.000 -0.469 0.000 1.278 106 A HN 1.639 nan 8.150 nan 0.000 0.412 107 R N 1.323 121.021 120.500 -1.336 0.000 2.476 107 R HA 0.747 5.087 4.340 0.000 0.000 0.305 107 R C -1.861 173.872 176.300 -0.945 0.000 0.965 107 R CA -0.457 55.131 56.100 -0.853 0.000 0.867 107 R CB 0.875 30.743 30.300 -0.720 0.000 1.176 107 R HN 0.691 nan 8.270 nan 0.000 0.447 108 L N 4.282 125.026 121.223 -0.799 0.000 2.354 108 L HA 0.574 4.914 4.340 0.000 0.000 0.269 108 L C -1.263 175.091 176.870 -0.860 0.000 1.005 108 L CA -1.129 53.258 54.840 -0.756 0.000 0.819 108 L CB 1.809 43.648 42.059 -0.366 0.000 1.311 108 L HN 0.541 nan 8.230 nan 0.000 0.423 109 Y N 1.443 121.608 120.300 -0.225 0.000 2.446 109 Y HA 0.503 5.053 4.550 0.000 0.000 0.345 109 Y C -0.256 175.543 175.900 -0.168 0.000 0.984 109 Y CA -1.153 56.782 58.100 -0.276 0.000 1.058 109 Y CB 1.679 39.907 38.460 -0.385 0.000 1.220 109 Y HN 0.291 nan 8.280 nan 0.000 0.455 110 L N 4.376 125.581 121.223 -0.031 0.000 2.367 110 L HA 0.364 4.704 4.340 0.000 0.000 0.275 110 L C -0.585 176.343 176.870 0.096 0.000 1.129 110 L CA -0.178 54.657 54.840 -0.008 0.000 0.839 110 L CB 0.116 42.136 42.059 -0.065 0.000 1.133 110 L HN 0.506 nan 8.230 nan 0.000 0.453 111 M N 4.156 123.799 119.600 0.072 0.000 2.342 111 M HA 0.348 4.828 4.480 0.000 0.000 0.332 111 M C 0.856 177.208 176.300 0.087 0.000 1.166 111 M CA -0.156 55.183 55.300 0.065 0.000 1.086 111 M CB 1.061 33.623 32.600 -0.062 0.000 1.541 111 M HN 0.765 nan 8.290 nan 0.000 0.462 112 A N 1.750 124.609 122.820 0.064 0.000 1.956 112 A HA 0.199 4.519 4.320 0.000 0.000 0.212 112 A C 0.935 178.547 177.584 0.047 0.000 1.188 112 A CA 1.065 53.145 52.037 0.071 0.000 0.675 112 A CB 0.143 19.165 19.000 0.037 0.000 0.845 112 A HN 0.849 nan 8.150 nan 0.000 0.455 113 S N -2.128 113.581 115.700 0.015 0.000 2.705 113 S HA 0.406 4.876 4.470 0.000 0.000 0.280 113 S C 0.008 174.615 174.600 0.011 0.000 1.174 113 S CA 0.199 58.408 58.200 0.016 0.000 0.823 113 S CB 0.902 64.104 63.200 0.003 0.000 1.162 113 S HN 0.001 nan 8.310 nan 0.000 0.487 114 D N 0.708 121.140 120.400 0.052 0.000 2.265 114 D HA -0.041 4.599 4.640 0.000 0.000 0.208 114 D C 1.519 177.871 176.300 0.087 0.000 0.977 114 D CA 2.120 56.199 54.000 0.132 0.000 0.871 114 D CB -0.015 40.840 40.800 0.093 0.000 0.925 114 D HN 0.738 nan 8.370 nan 0.000 0.485 115 T N -4.073 110.476 114.554 -0.008 0.000 3.091 115 T HA 0.212 4.562 4.350 0.000 0.000 0.277 115 T C 0.388 174.995 174.700 -0.154 0.000 0.996 115 T CA 0.006 62.073 62.100 -0.055 0.000 0.897 115 T CB 0.175 69.031 68.868 -0.020 0.000 1.109 115 T HN 0.065 nan 8.240 nan 0.000 0.534 116 T N -0.322 114.126 114.554 -0.177 0.000 2.933 116 T HA 0.656 5.006 4.350 0.000 0.000 0.305 116 T C -1.197 173.388 174.700 -0.191 0.000 1.092 116 T CA -0.794 61.178 62.100 -0.214 0.000 1.008 116 T CB 1.262 70.074 68.868 -0.093 0.000 1.102 116 T HN 0.070 nan 8.240 nan 0.000 0.469 117 Y N 1.282 121.556 120.300 -0.044 0.000 2.336 117 Y HA 0.478 5.028 4.550 0.000 0.000 0.331 117 Y C 0.942 176.810 175.900 -0.053 0.000 1.211 117 Y CA -0.581 57.488 58.100 -0.052 0.000 1.346 117 Y CB 0.612 39.028 38.460 -0.073 0.000 1.271 117 Y HN 0.707 nan 8.280 nan 0.000 0.538 118 Q N 2.686 122.565 119.800 0.131 0.000 2.304 118 Q HA 0.173 4.513 4.340 0.000 0.000 0.260 118 Q C -1.176 174.788 176.000 -0.061 0.000 0.965 118 Q CA -0.040 55.749 55.803 -0.023 0.000 0.898 118 Q CB 0.509 29.200 28.738 -0.078 0.000 1.196 118 Q HN 0.502 nan 8.270 nan 0.000 0.402 119 E N 3.717 123.817 120.200 -0.166 0.000 2.183 119 E HA 0.339 4.689 4.350 0.000 0.000 0.271 119 E C -0.993 175.415 176.600 -0.320 0.000 0.919 119 E CA -0.477 55.856 56.400 -0.110 0.000 0.781 119 E CB 1.100 30.769 29.700 -0.053 0.000 1.140 119 E HN 0.501 nan 8.360 nan 0.000 0.402 120 F N 0.376 120.209 119.950 -0.194 0.000 2.482 120 F HA 0.246 4.773 4.527 0.000 0.000 0.331 120 F C 0.654 176.292 175.800 -0.270 0.000 1.115 120 F CA -0.637 57.140 58.000 -0.372 0.000 0.955 120 F CB 1.911 40.522 39.000 -0.649 0.000 1.136 120 F HN 0.044 nan 8.300 nan 0.000 0.452 121 T N 5.178 119.768 114.554 0.061 0.000 2.762 121 T HA 0.300 4.650 4.350 0.000 0.000 0.303 121 T C 1.388 176.150 174.700 0.104 0.000 0.977 121 T CA -0.286 61.841 62.100 0.044 0.000 0.961 121 T CB 0.421 69.334 68.868 0.075 0.000 0.944 121 T HN 0.515 nan 8.240 nan 0.000 0.481 122 L N 2.661 123.790 121.223 -0.156 0.000 2.179 122 L HA 0.174 4.514 4.340 0.000 0.000 0.208 122 L C 1.058 177.873 176.870 -0.091 0.000 1.096 122 L CA 0.279 54.956 54.840 -0.272 0.000 0.779 122 L CB -0.160 41.292 42.059 -1.012 0.000 0.922 122 L HN 0.451 nan 8.230 nan 0.000 0.443 123 L N 0.988 122.178 121.223 -0.056 0.000 2.513 123 L HA 0.193 4.533 4.340 0.000 0.000 0.272 123 L C 1.143 178.071 176.870 0.096 0.000 1.187 123 L CA 1.223 56.102 54.840 0.064 0.000 0.895 123 L CB 0.453 42.534 42.059 0.037 0.000 1.147 123 L HN 0.329 nan 8.230 nan 0.000 0.483 124 G N 2.405 111.286 108.800 0.135 0.000 2.179 124 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 124 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 124 G C 0.429 175.375 174.900 0.077 0.000 0.977 124 G CA 0.303 45.461 45.100 0.096 0.000 0.641 124 G HN 0.658 nan 8.290 nan 0.000 0.533 125 N N 0.384 119.150 118.700 0.111 0.000 2.531 125 N HA 0.622 5.362 4.740 0.000 0.000 0.290 125 N C -0.310 175.307 175.510 0.180 0.000 1.257 125 N CA -0.011 53.053 53.050 0.023 0.000 0.863 125 N CB 1.480 39.882 38.487 -0.143 0.000 1.320 125 N HN 0.717 nan 8.380 nan 0.000 0.538 126 E N -0.581 119.675 120.200 0.094 0.000 2.369 126 E HA 0.524 4.874 4.350 0.000 0.000 0.270 126 E C -1.648 175.156 176.600 0.341 0.000 0.909 126 E CA -0.736 55.810 56.400 0.243 0.000 0.775 126 E CB 2.220 31.992 29.700 0.121 0.000 1.270 126 E HN 0.364 nan 8.360 nan 0.000 0.445 127 F N 1.420 121.540 119.950 0.283 0.000 2.518 127 F HA 0.473 5.000 4.527 0.000 0.000 0.323 127 F C -0.957 174.975 175.800 0.220 0.000 1.129 127 F CA -0.461 57.740 58.000 0.335 0.000 0.920 127 F CB 2.174 41.403 39.000 0.382 0.000 1.160 127 F HN 0.503 nan 8.300 nan 0.000 0.440 128 S N 6.373 121.968 115.700 -0.175 0.000 2.503 128 S HA 0.867 5.337 4.470 0.000 0.000 0.301 128 S C -1.217 173.303 174.600 -0.133 0.000 1.087 128 S CA -0.348 57.770 58.200 -0.137 0.000 1.042 128 S CB 0.857 63.976 63.200 -0.134 0.000 1.043 128 S HN 0.626 nan 8.310 nan 0.000 0.489 129 F N 0.699 120.553 119.950 -0.161 0.000 2.686 129 F HA 0.711 5.238 4.527 0.000 0.000 0.311 129 F C -1.447 174.317 175.800 -0.060 0.000 1.128 129 F CA -1.153 56.789 58.000 -0.097 0.000 0.946 129 F CB 0.580 39.581 39.000 0.001 0.000 1.336 129 F HN 0.288 nan 8.300 nan 0.000 0.457 130 D N 1.352 121.796 120.400 0.073 0.000 2.181 130 D HA 0.609 5.249 4.640 0.000 0.000 0.248 130 D C -1.154 175.256 176.300 0.183 0.000 1.020 130 D CA -0.328 53.666 54.000 -0.010 0.000 0.891 130 D CB 2.439 43.256 40.800 0.029 0.000 1.187 130 D HN 0.631 nan 8.370 nan 0.000 0.443 131 V N 1.215 121.149 119.914 0.034 0.000 2.888 131 V HA 0.307 4.427 4.120 0.000 0.000 0.309 131 V C -1.731 174.368 176.094 0.008 0.000 1.114 131 V CA -0.712 61.630 62.300 0.070 0.000 0.940 131 V CB 2.435 34.334 31.823 0.127 0.000 1.021 131 V HN 0.437 nan 8.190 nan 0.000 0.426 132 D N 4.045 124.429 120.400 -0.027 0.000 2.441 132 D HA 0.315 4.955 4.640 0.000 0.000 0.231 132 D C 0.474 176.757 176.300 -0.028 0.000 1.073 132 D CA -0.035 53.952 54.000 -0.022 0.000 0.850 132 D CB 1.883 42.665 40.800 -0.030 0.000 1.062 132 D HN 0.538 nan 8.370 nan 0.000 0.524 133 V N 1.831 121.763 119.914 0.029 0.000 3.542 133 V HA 0.084 4.204 4.120 0.000 0.000 0.296 133 V C 1.695 177.770 176.094 -0.033 0.000 1.364 133 V CA 0.657 62.981 62.300 0.040 0.000 1.118 133 V CB -0.363 31.573 31.823 0.188 0.000 0.972 133 V HN 0.440 nan 8.190 nan 0.000 0.430 134 S N 0.559 116.229 115.700 -0.051 0.000 2.419 134 S HA -0.175 4.295 4.470 0.000 0.000 0.233 134 S C 1.579 176.136 174.600 -0.071 0.000 1.016 134 S CA 1.199 59.355 58.200 -0.073 0.000 0.974 134 S CB -0.507 62.657 63.200 -0.060 0.000 0.786 134 S HN 0.631 nan 8.310 nan 0.000 0.492 135 Q N 0.883 120.647 119.800 -0.060 0.000 2.212 135 Q HA 0.425 4.765 4.340 0.000 0.000 0.213 135 Q C -0.536 175.414 176.000 -0.084 0.000 0.874 135 Q CA 0.106 55.874 55.803 -0.057 0.000 0.965 135 Q CB -0.023 28.695 28.738 -0.033 0.000 1.074 135 Q HN 0.589 nan 8.270 nan 0.000 0.473 136 L N 3.326 124.487 121.223 -0.105 0.000 2.295 136 L HA 0.395 4.735 4.340 0.000 0.000 0.281 136 L C -2.185 174.586 176.870 -0.165 0.000 1.018 136 L CA -1.686 53.063 54.840 -0.152 0.000 0.841 136 L CB 1.429 43.408 42.059 -0.133 0.000 1.218 136 L HN -0.105 nan 8.230 nan 0.000 0.424 137 P HA 0.171 nan 4.420 nan 0.000 0.284 137 P C -0.328 176.846 177.300 -0.209 0.000 1.292 137 P CA -0.764 62.234 63.100 -0.170 0.000 0.800 137 P CB 0.887 32.504 31.700 -0.139 0.000 1.188 138 c N -0.600 117.887 118.600 -0.189 0.000 2.550 138 c HA 0.324 4.894 4.570 0.000 0.000 0.406 138 c C 2.006 175.954 174.090 -0.236 0.000 1.366 138 c CA 2.094 58.296 56.329 -0.213 0.000 1.712 138 c CB -1.493 40.913 42.510 -0.172 0.000 2.613 138 c HN 0.980 nan 8.230 nan 0.000 0.608 139 G N 1.836 110.462 108.800 -0.290 0.000 2.213 139 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 139 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 139 G C -0.391 174.285 174.900 -0.373 0.000 0.991 139 G CA 0.037 44.959 45.100 -0.298 0.000 0.629 139 G HN 0.552 nan 8.290 nan 0.000 0.517 140 L N 0.583 121.556 121.223 -0.417 0.000 2.334 140 L HA 0.769 5.109 4.340 0.000 0.000 0.272 140 L C -0.031 176.545 176.870 -0.489 0.000 1.020 140 L CA -1.084 53.464 54.840 -0.487 0.000 0.812 140 L CB 1.845 43.583 42.059 -0.536 0.000 1.264 140 L HN 0.172 nan 8.230 nan 0.000 0.439 141 N N 0.675 119.051 118.700 -0.541 0.000 2.540 141 N HA 0.412 5.152 4.740 0.000 0.000 0.275 141 N C -0.690 174.746 175.510 -0.125 0.000 1.053 141 N CA -0.372 52.400 53.050 -0.463 0.000 0.876 141 N CB 1.798 39.759 38.487 -0.877 0.000 1.284 141 N HN 0.671 nan 8.380 nan 0.000 0.518 142 G N 1.761 110.582 108.800 0.034 0.000 2.356 142 G HA2 0.608 4.568 3.960 0.000 0.000 0.300 142 G HA3 0.608 4.568 3.960 0.000 0.000 0.300 142 G C -0.561 174.659 174.900 0.533 0.000 1.107 142 G CA -0.377 44.889 45.100 0.277 0.000 0.960 142 G HN 0.632 nan 8.290 nan 0.000 0.418 143 A N 2.877 126.077 122.820 0.633 0.000 2.342 143 A HA 0.788 5.108 4.320 0.000 0.000 0.323 143 A C -0.817 177.019 177.584 0.420 0.000 1.125 143 A CA -0.688 51.702 52.037 0.589 0.000 0.785 143 A CB 1.638 20.982 19.000 0.573 0.000 1.221 143 A HN 0.945 nan 8.150 nan 0.000 0.463 144 L N 3.382 124.750 121.223 0.241 0.000 2.376 144 L HA 0.831 5.171 4.340 0.000 0.000 0.275 144 L C -1.373 175.479 176.870 -0.031 0.000 0.987 144 L CA -0.596 54.053 54.840 -0.318 0.000 0.828 144 L CB 1.360 42.817 42.059 -1.004 0.000 1.249 144 L HN 0.909 nan 8.230 nan 0.000 0.409 145 Y N 2.206 122.263 120.300 -0.406 0.000 2.725 145 Y HA 0.687 5.237 4.550 0.000 0.000 0.333 145 Y C -2.064 173.526 175.900 -0.516 0.000 1.242 145 Y CA -1.764 56.189 58.100 -0.245 0.000 1.059 145 Y CB 0.927 39.391 38.460 0.008 0.000 1.306 145 Y HN 0.306 nan 8.280 nan 0.000 0.454 146 F N 1.489 121.424 119.950 -0.024 0.000 2.532 146 F HA 0.757 5.284 4.527 0.000 0.000 0.321 146 F C -0.293 175.508 175.800 0.002 0.000 1.089 146 F CA -0.968 56.940 58.000 -0.154 0.000 0.926 146 F CB 2.458 41.333 39.000 -0.209 0.000 1.168 146 F HN 0.588 nan 8.300 nan 0.000 0.459 147 V N -1.228 118.730 119.914 0.072 0.000 3.007 147 V HA 0.555 4.675 4.120 0.000 0.000 0.311 147 V C -0.443 175.620 176.094 -0.051 0.000 1.120 147 V CA -0.963 61.350 62.300 0.021 0.000 0.980 147 V CB 1.649 33.433 31.823 -0.064 0.000 1.033 147 V HN 0.626 nan 8.190 nan 0.000 0.429 148 S N 4.268 119.928 115.700 -0.066 0.000 4.183 148 S HA 0.432 4.902 4.470 0.000 0.000 0.195 148 S C 0.050 174.592 174.600 -0.097 0.000 1.421 148 S CA -0.224 57.927 58.200 -0.081 0.000 0.920 148 S CB -0.954 62.195 63.200 -0.085 0.000 1.525 148 S HN 0.667 nan 8.310 nan 0.000 0.447 149 M N 1.522 121.047 119.600 -0.126 0.000 2.291 149 M HA 0.247 4.727 4.480 0.000 0.000 0.324 149 M C -0.004 176.273 176.300 -0.040 0.000 1.148 149 M CA -0.594 54.633 55.300 -0.121 0.000 1.104 149 M CB 0.495 32.945 32.600 -0.250 0.000 1.483 149 M HN 0.145 nan 8.290 nan 0.000 0.467 150 D N 0.949 121.358 120.400 0.015 0.000 2.382 150 D HA 0.180 4.820 4.640 0.000 0.000 0.245 150 D C 0.586 176.965 176.300 0.132 0.000 1.120 150 D CA 0.067 54.097 54.000 0.051 0.000 0.890 150 D CB 1.276 42.108 40.800 0.054 0.000 1.201 150 D HN 0.698 nan 8.370 nan 0.000 0.433 151 A N 2.348 125.224 122.820 0.094 0.000 2.015 151 A HA -0.178 4.142 4.320 0.000 0.000 0.219 151 A C 1.327 178.914 177.584 0.005 0.000 1.163 151 A CA 1.340 53.446 52.037 0.115 0.000 0.646 151 A CB -0.182 18.840 19.000 0.037 0.000 0.806 151 A HN 0.596 nan 8.150 nan 0.000 0.448 152 D N -2.246 118.144 120.400 -0.017 0.000 2.339 152 D HA 0.264 4.904 4.640 0.000 0.000 0.217 152 D C 1.143 177.397 176.300 -0.076 0.000 1.050 152 D CA 0.731 54.679 54.000 -0.087 0.000 0.856 152 D CB -0.678 40.094 40.800 -0.047 0.000 0.922 152 D HN 0.692 nan 8.370 nan 0.000 0.518 153 G N -0.274 108.554 108.800 0.047 0.000 2.155 153 G HA2 -0.143 3.817 3.960 0.000 0.000 0.257 153 G HA3 -0.143 3.817 3.960 0.000 0.000 0.257 153 G C 1.153 176.132 174.900 0.132 0.000 0.983 153 G CA 0.475 45.672 45.100 0.160 0.000 0.676 153 G HN 1.416 nan 8.290 nan 0.000 0.528 154 G N -2.746 106.120 108.800 0.110 0.000 2.179 154 G HA2 -0.127 3.833 3.960 0.000 0.000 0.220 154 G HA3 -0.127 3.833 3.960 0.000 0.000 0.220 154 G C 1.282 176.257 174.900 0.126 0.000 0.990 154 G CA 0.990 46.188 45.100 0.164 0.000 0.646 154 G HN 1.389 nan 8.290 nan 0.000 0.517 155 V N 2.092 122.040 119.914 0.058 0.000 2.332 155 V HA -0.211 3.909 4.120 0.000 0.000 0.248 155 V C 3.107 179.188 176.094 -0.021 0.000 1.055 155 V CA 3.325 65.640 62.300 0.026 0.000 1.038 155 V CB -0.715 31.109 31.823 0.002 0.000 0.651 155 V HN 1.065 nan 8.190 nan 0.000 0.450 156 S N 0.045 115.715 115.700 -0.050 0.000 2.383 156 S HA -0.217 4.253 4.470 0.000 0.000 0.227 156 S C 1.919 176.417 174.600 -0.171 0.000 1.026 156 S CA 1.437 59.584 58.200 -0.087 0.000 0.981 156 S CB -0.376 62.779 63.200 -0.075 0.000 0.818 156 S HN 0.649 nan 8.310 nan 0.000 0.472 157 K N -0.226 120.005 120.400 -0.281 0.000 2.167 157 K HA 0.088 4.408 4.320 0.000 0.000 0.203 157 K C -0.433 175.618 176.600 -0.915 0.000 1.052 157 K CA 0.736 56.630 56.287 -0.655 0.000 0.956 157 K CB 0.014 31.983 32.500 -0.885 0.000 0.735 157 K HN 0.489 nan 8.250 nan 0.000 0.451 158 Y N -0.181 120.114 120.300 -0.010 0.000 2.662 158 Y HA 0.251 4.801 4.550 0.000 0.000 0.358 158 Y C -2.296 173.597 175.900 -0.012 0.000 1.041 158 Y CA -2.721 55.374 58.100 -0.007 0.000 1.184 158 Y CB 1.137 39.598 38.460 0.002 0.000 1.114 158 Y HN -0.020 nan 8.280 nan 0.000 0.650 159 P HA -0.102 nan 4.420 nan 0.000 0.234 159 P C 1.442 178.757 177.300 0.025 0.000 1.167 159 P CA 1.344 64.456 63.100 0.021 0.000 0.763 159 P CB 0.095 31.791 31.700 -0.006 0.000 0.835 160 T N -5.090 109.494 114.554 0.050 0.000 3.113 160 T HA -0.045 4.305 4.350 0.000 0.000 0.263 160 T C 0.917 175.616 174.700 -0.001 0.000 1.143 160 T CA 0.124 62.237 62.100 0.023 0.000 1.090 160 T CB -0.880 68.010 68.868 0.037 0.000 0.922 160 T HN -0.040 nan 8.240 nan 0.000 0.521 161 N N 2.581 121.298 118.700 0.028 0.000 2.469 161 N HA 0.147 4.887 4.740 0.000 0.000 0.239 161 N C 0.823 176.321 175.510 -0.020 0.000 1.053 161 N CA -0.003 53.041 53.050 -0.010 0.000 0.937 161 N CB 1.191 39.707 38.487 0.049 0.000 1.163 161 N HN 0.377 nan 8.380 nan 0.000 0.509 162 T N -0.220 114.296 114.554 -0.063 0.000 3.054 162 T HA 0.298 4.648 4.350 0.000 0.000 0.255 162 T C 1.405 176.072 174.700 -0.055 0.000 1.035 162 T CA 0.267 62.335 62.100 -0.052 0.000 0.941 162 T CB 0.234 69.064 68.868 -0.062 0.000 1.026 162 T HN 0.282 nan 8.240 nan 0.000 0.533 163 A N 1.772 124.542 122.820 -0.084 0.000 1.874 163 A HA 0.580 4.900 4.320 0.000 0.000 0.214 163 A C 1.826 179.485 177.584 0.124 0.000 1.189 163 A CA 0.954 52.956 52.037 -0.059 0.000 0.615 163 A CB -1.289 17.594 19.000 -0.195 0.000 0.830 163 A HN 1.375 nan 8.150 nan 0.000 0.443 164 G N -1.971 106.872 108.800 0.071 0.000 2.645 164 G HA2 0.092 4.052 3.960 0.000 0.000 0.239 164 G HA3 0.092 4.052 3.960 0.000 0.000 0.239 164 G C 1.093 176.014 174.900 0.035 0.000 1.331 164 G CA 0.829 45.957 45.100 0.047 0.000 0.890 164 G HN 1.500 nan 8.290 nan 0.000 0.572 165 A N -0.414 122.303 122.820 -0.171 0.000 1.978 165 A HA -0.024 4.296 4.320 0.000 0.000 0.220 165 A C 2.256 179.704 177.584 -0.226 0.000 1.170 165 A CA 2.705 54.435 52.037 -0.512 0.000 0.636 165 A CB -0.472 17.779 19.000 -1.249 0.000 0.810 165 A HN 1.159 nan 8.150 nan 0.000 0.448 166 K N -1.789 118.562 120.400 -0.081 0.000 2.218 166 K HA -0.173 4.147 4.320 0.000 0.000 0.205 166 K C 0.429 176.944 176.600 -0.142 0.000 1.046 166 K CA 1.618 57.895 56.287 -0.017 0.000 0.933 166 K CB -0.232 32.291 32.500 0.039 0.000 0.728 166 K HN 0.600 nan 8.250 nan 0.000 0.454 167 Y N -0.610 119.770 120.300 0.134 0.000 2.636 167 Y HA 0.264 4.814 4.550 0.000 0.000 0.260 167 Y C 0.764 176.771 175.900 0.177 0.000 1.177 167 Y CA 0.025 58.213 58.100 0.148 0.000 1.209 167 Y CB 1.318 39.818 38.460 0.066 0.000 1.166 167 Y HN 0.222 nan 8.280 nan 0.000 0.531 168 G N 1.484 110.471 108.800 0.311 0.000 2.221 168 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 168 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 168 G C 0.325 175.491 174.900 0.442 0.000 1.041 168 G CA 0.455 45.837 45.100 0.471 0.000 0.807 168 G HN 0.446 nan 8.290 nan 0.000 0.502 169 T N -3.272 111.483 114.554 0.335 0.000 2.816 169 T HA 0.659 5.009 4.350 0.000 0.000 0.282 169 T C 1.613 176.472 174.700 0.266 0.000 0.993 169 T CA 0.782 63.041 62.100 0.265 0.000 0.994 169 T CB 1.856 70.824 68.868 0.167 0.000 1.025 169 T HN 2.088 nan 8.240 nan 0.000 0.529 170 G N -0.429 108.496 108.800 0.207 0.000 2.157 170 G HA2 -0.241 3.719 3.960 0.000 0.000 0.239 170 G HA3 -0.241 3.719 3.960 0.000 0.000 0.239 170 G C -0.145 174.806 174.900 0.085 0.000 0.982 170 G CA 0.044 45.232 45.100 0.147 0.000 0.650 170 G HN 1.099 nan 8.290 nan 0.000 0.527 171 Y N 1.620 121.916 120.300 -0.007 0.000 2.652 171 Y HA 0.351 4.901 4.550 0.000 0.000 0.344 171 Y C 1.058 176.954 175.900 -0.007 0.000 1.254 171 Y CA 0.174 58.242 58.100 -0.054 0.000 1.480 171 Y CB 0.416 38.933 38.460 0.095 0.000 1.345 171 Y HN 0.942 nan 8.280 nan 0.000 0.617 172 c N 3.848 121.930 118.600 -0.862 0.000 3.285 172 c HA 0.856 5.426 4.570 0.000 0.000 0.325 172 c C -1.252 172.297 174.090 -0.902 0.000 1.304 172 c CA -0.497 55.436 56.329 -0.660 0.000 1.319 172 c CB 1.186 43.517 42.510 -0.298 0.000 1.640 172 c HN 0.978 nan 8.230 nan 0.000 0.477 173 D N -0.441 119.679 120.400 -0.467 0.000 2.946 173 D HA 0.423 5.063 4.640 0.000 0.000 0.337 173 D C 0.490 176.704 176.300 -0.143 0.000 1.332 173 D CA 0.289 54.134 54.000 -0.259 0.000 0.935 173 D CB 0.518 41.223 40.800 -0.158 0.000 1.440 173 D HN 0.876 nan 8.370 nan 0.000 0.540 174 S N -1.551 114.063 115.700 -0.143 0.000 2.603 174 S HA -0.057 4.413 4.470 0.000 0.000 0.220 174 S C 0.847 175.373 174.600 -0.123 0.000 0.967 174 S CA 0.203 58.340 58.200 -0.104 0.000 0.920 174 S CB -0.313 62.824 63.200 -0.105 0.000 0.773 174 S HN 0.392 nan 8.310 nan 0.000 0.529 175 Q N 0.228 119.937 119.800 -0.153 0.000 2.403 175 Q HA 0.233 4.573 4.340 0.000 0.000 0.203 175 Q C 0.562 176.537 176.000 -0.042 0.000 0.932 175 Q CA 0.052 55.770 55.803 -0.141 0.000 0.945 175 Q CB -0.837 27.784 28.738 -0.194 0.000 1.045 175 Q HN 0.687 nan 8.270 nan 0.000 0.511 176 c N 2.295 120.880 118.600 -0.025 0.000 4.056 176 c HA -0.113 4.457 4.570 0.000 0.000 0.302 176 c C -2.084 172.052 174.090 0.077 0.000 1.356 176 c CA -0.962 55.371 56.329 0.007 0.000 2.074 176 c CB -2.106 40.406 42.510 0.003 0.000 1.328 176 c HN 0.325 nan 8.230 nan 0.000 0.684 177 P HA 0.081 nan 4.420 nan 0.000 0.264 177 P C 0.551 177.861 177.300 0.016 0.000 1.193 177 P CA 0.904 64.133 63.100 0.214 0.000 0.763 177 P CB 0.452 32.312 31.700 0.265 0.000 0.810 178 R N 1.839 122.225 120.500 -0.190 0.000 2.397 178 R HA 0.032 4.372 4.340 0.000 0.000 0.241 178 R C 1.192 177.288 176.300 -0.340 0.000 0.914 178 R CA 0.157 56.136 56.100 -0.201 0.000 1.071 178 R CB 0.143 30.356 30.300 -0.145 0.000 1.116 178 R HN 0.544 nan 8.270 nan 0.000 0.524 179 D N 0.514 120.568 120.400 -0.577 0.000 2.355 179 D HA -0.059 4.581 4.640 0.000 0.000 0.218 179 D C 0.413 176.697 176.300 -0.026 0.000 1.004 179 D CA 0.125 53.880 54.000 -0.408 0.000 0.880 179 D CB 0.158 40.611 40.800 -0.579 0.000 0.911 179 D HN 0.128 nan 8.370 nan 0.000 0.528 180 L N 0.868 122.106 121.223 0.025 0.000 2.416 180 L HA 0.140 4.480 4.340 0.000 0.000 0.272 180 L C 1.715 178.673 176.870 0.146 0.000 1.161 180 L CA -0.267 54.636 54.840 0.105 0.000 0.845 180 L CB 0.940 43.088 42.059 0.148 0.000 1.119 180 L HN -0.253 nan 8.230 nan 0.000 0.464 181 K N 2.446 122.874 120.400 0.047 0.000 2.243 181 K HA 0.119 4.439 4.320 0.000 0.000 0.201 181 K C -0.390 176.010 176.600 -0.332 0.000 1.051 181 K CA 0.926 57.153 56.287 -0.100 0.000 0.970 181 K CB 0.212 32.468 32.500 -0.407 0.000 0.755 181 K HN 0.255 nan 8.250 nan 0.000 0.465 182 F N 0.540 120.562 119.950 0.121 0.000 2.529 182 F HA 0.467 4.994 4.527 0.000 0.000 0.320 182 F C -0.361 175.474 175.800 0.059 0.000 1.118 182 F CA -0.954 57.092 58.000 0.076 0.000 0.915 182 F CB 1.515 40.551 39.000 0.060 0.000 1.161 182 F HN -0.267 nan 8.300 nan 0.000 0.445 183 I N 2.935 123.606 120.570 0.169 0.000 2.569 183 I HA 0.290 4.460 4.170 0.000 0.000 0.290 183 I C -0.704 175.355 176.117 -0.096 0.000 1.088 183 I CA -0.984 60.344 61.300 0.048 0.000 1.047 183 I CB 1.882 39.898 38.000 0.025 0.000 1.237 183 I HN 0.583 nan 8.210 nan 0.000 0.421 184 N N 4.209 122.756 118.700 -0.254 0.000 2.735 184 N HA -0.187 4.553 4.740 0.000 0.000 0.248 184 N C 0.844 176.128 175.510 -0.377 0.000 1.083 184 N CA 1.512 54.102 53.050 -0.768 0.000 0.703 184 N CB -1.083 36.707 38.487 -1.161 0.000 1.005 184 N HN 1.193 nan 8.380 nan 0.000 0.550 185 G N -1.529 107.242 108.800 -0.049 0.000 2.155 185 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 185 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 185 G C -0.161 174.791 174.900 0.085 0.000 0.983 185 G CA 0.841 45.977 45.100 0.060 0.000 0.676 185 G HN 0.602 nan 8.290 nan 0.000 0.528 186 Q N -0.613 119.246 119.800 0.097 0.000 2.387 186 Q HA 0.751 5.091 4.340 0.000 0.000 0.273 186 Q C 0.393 176.489 176.000 0.161 0.000 1.089 186 Q CA -0.431 55.440 55.803 0.112 0.000 0.824 186 Q CB 2.082 30.843 28.738 0.038 0.000 1.367 186 Q HN 0.638 nan 8.270 nan 0.000 0.443 187 A N 1.175 123.990 122.820 -0.008 0.000 2.292 187 A HA 0.154 4.474 4.320 0.000 0.000 0.265 187 A C 0.304 177.638 177.584 -0.416 0.000 1.133 187 A CA -0.018 51.711 52.037 -0.513 0.000 0.807 187 A CB 0.105 18.576 19.000 -0.883 0.000 1.102 187 A HN 0.755 nan 8.150 nan 0.000 0.502 188 N N -0.794 117.579 118.700 -0.545 0.000 2.351 188 N HA 0.094 4.834 4.740 0.000 0.000 0.254 188 N C 0.659 175.968 175.510 -0.335 0.000 1.241 188 N CA 0.334 53.238 53.050 -0.243 0.000 0.883 188 N CB 0.446 38.974 38.487 0.069 0.000 1.202 188 N HN 0.325 nan 8.380 nan 0.000 0.512 189 V N -0.002 119.351 119.914 -0.934 0.000 2.515 189 V HA 0.014 4.134 4.120 0.000 0.000 0.250 189 V C 0.359 176.239 176.094 -0.357 0.000 1.058 189 V CA 1.242 62.897 62.300 -1.075 0.000 1.064 189 V CB -0.183 30.737 31.823 -1.506 0.000 0.675 189 V HN 0.309 nan 8.190 nan 0.000 0.461 190 E N 0.165 120.181 120.200 -0.307 0.000 2.417 190 E HA 0.353 4.703 4.350 0.000 0.000 0.261 190 E C 1.098 177.635 176.600 -0.105 0.000 1.000 190 E CA 0.589 56.876 56.400 -0.188 0.000 0.919 190 E CB 0.292 29.860 29.700 -0.219 0.000 0.955 190 E HN 0.583 nan 8.360 nan 0.000 0.455 191 G N 3.556 112.336 108.800 -0.034 0.000 2.162 191 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 191 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 191 G C -0.150 174.793 174.900 0.073 0.000 0.976 191 G CA -0.207 44.891 45.100 -0.003 0.000 0.655 191 G HN 0.677 nan 8.290 nan 0.000 0.533 192 W N 1.639 122.910 121.300 -0.049 0.000 2.322 192 W HA 0.464 5.124 4.660 0.000 0.000 0.328 192 W C -0.256 176.294 176.519 0.052 0.000 1.395 192 W CA 0.521 57.891 57.345 0.042 0.000 1.267 192 W CB 0.344 29.908 29.460 0.173 0.000 1.259 192 W HN 0.331 nan 8.180 nan 0.000 0.560 193 E N 7.833 127.791 120.200 -0.402 0.000 2.185 193 E HA 0.254 4.604 4.350 0.000 0.000 0.261 193 E C -2.100 174.241 176.600 -0.432 0.000 0.879 193 E CA -1.967 54.271 56.400 -0.271 0.000 0.756 193 E CB 1.835 31.417 29.700 -0.197 0.000 1.152 193 E HN 0.131 nan 8.360 nan 0.000 0.416 194 P HA -0.066 nan 4.420 nan 0.000 0.270 194 P C -0.210 177.032 177.300 -0.096 0.000 1.223 194 P CA -0.290 62.770 63.100 -0.067 0.000 0.785 194 P CB 0.944 32.690 31.700 0.077 0.000 0.923 195 S N 0.775 116.433 115.700 -0.070 0.000 2.510 195 S HA 0.076 4.546 4.470 0.000 0.000 0.279 195 S C 1.550 176.156 174.600 0.011 0.000 1.284 195 S CA 0.000 58.181 58.200 -0.032 0.000 1.059 195 S CB -0.361 62.819 63.200 -0.033 0.000 0.901 195 S HN 0.452 nan 8.310 nan 0.000 0.491 196 S N 3.678 119.395 115.700 0.028 0.000 2.442 196 S HA -0.132 4.338 4.470 0.000 0.000 0.236 196 S C 1.064 175.702 174.600 0.063 0.000 1.007 196 S CA 1.054 59.278 58.200 0.039 0.000 0.965 196 S CB -0.468 62.754 63.200 0.036 0.000 0.773 196 S HN 0.910 nan 8.310 nan 0.000 0.504 197 N N 0.531 119.293 118.700 0.103 0.000 2.197 197 N HA 0.171 4.911 4.740 0.000 0.000 0.228 197 N C -0.743 174.907 175.510 0.234 0.000 1.212 197 N CA -0.384 52.768 53.050 0.169 0.000 0.883 197 N CB -0.182 38.431 38.487 0.209 0.000 1.107 197 N HN 0.300 nan 8.380 nan 0.000 0.519 198 N N 0.370 119.113 118.700 0.071 0.000 2.500 198 N HA 0.374 5.114 4.740 0.000 0.000 0.291 198 N C -0.127 175.346 175.510 -0.061 0.000 1.092 198 N CA -0.229 52.767 53.050 -0.091 0.000 0.890 198 N CB 2.073 40.271 38.487 -0.481 0.000 1.466 198 N HN 0.080 nan 8.380 nan 0.000 0.507 199 A N 3.016 125.818 122.820 -0.031 0.000 2.172 199 A HA -0.035 4.285 4.320 0.000 0.000 0.216 199 A C 1.091 178.652 177.584 -0.039 0.000 1.154 199 A CA 0.977 52.999 52.037 -0.025 0.000 0.701 199 A CB -0.063 18.928 19.000 -0.015 0.000 0.789 199 A HN 0.699 nan 8.150 nan 0.000 0.465 200 N N -0.777 117.889 118.700 -0.056 0.000 2.197 200 N HA 0.047 4.787 4.740 0.000 0.000 0.201 200 N C 0.231 175.782 175.510 0.069 0.000 1.148 200 N CA 1.034 54.075 53.050 -0.016 0.000 0.883 200 N CB 0.794 39.242 38.487 -0.065 0.000 1.012 200 N HN 0.623 nan 8.380 nan 0.000 0.507 201 T N -2.802 111.772 114.554 0.034 0.000 2.887 201 T HA 0.850 5.200 4.350 0.000 0.000 0.292 201 T C 0.168 174.930 174.700 0.103 0.000 1.087 201 T CA -0.779 61.367 62.100 0.075 0.000 1.009 201 T CB 2.698 71.498 68.868 -0.113 0.000 1.203 201 T HN 0.023 nan 8.240 nan 0.000 0.518 202 G N -0.071 108.710 108.800 -0.030 0.000 2.706 202 G HA2 0.607 4.567 3.960 0.000 0.000 0.307 202 G HA3 0.607 4.567 3.960 0.000 0.000 0.307 202 G C -2.042 172.225 174.900 -1.055 0.000 1.307 202 G CA -0.786 43.934 45.100 -0.633 0.000 0.790 202 G HN 0.749 nan 8.290 nan 0.000 0.503 203 I N 0.925 120.712 120.570 -1.304 0.000 2.533 203 I HA 0.592 4.762 4.170 0.000 0.000 0.290 203 I C 0.655 176.315 176.117 -0.762 0.000 1.056 203 I CA -0.457 60.338 61.300 -0.841 0.000 1.057 203 I CB 1.100 38.847 38.000 -0.422 0.000 1.240 203 I HN 0.762 nan 8.210 nan 0.000 0.423 204 G N 2.873 111.475 108.800 -0.330 0.000 2.705 204 G HA2 0.512 4.472 3.960 0.000 0.000 0.299 204 G HA3 0.512 4.472 3.960 0.000 0.000 0.299 204 G C 0.733 175.612 174.900 -0.036 0.000 1.315 204 G CA -0.206 44.916 45.100 0.037 0.000 1.045 204 G HN 0.694 nan 8.290 nan 0.000 0.517 205 G N -1.913 106.844 108.800 -0.070 0.000 2.744 205 G HA2 0.159 4.119 3.960 0.000 0.000 0.211 205 G HA3 0.159 4.119 3.960 0.000 0.000 0.211 205 G C 0.490 175.343 174.900 -0.079 0.000 1.143 205 G CA 0.289 45.312 45.100 -0.129 0.000 0.788 205 G HN 0.597 nan 8.290 nan 0.000 0.534 206 H N -1.695 117.371 119.070 -0.008 0.000 2.679 206 H HA 0.575 5.131 4.556 0.000 0.000 0.367 206 H C 0.120 175.439 175.328 -0.016 0.000 1.162 206 H CA -0.647 55.390 56.048 -0.019 0.000 1.181 206 H CB 2.181 31.924 29.762 -0.032 0.000 1.693 206 H HN 0.185 nan 8.280 nan 0.000 0.538 207 G N -0.259 108.612 108.800 0.117 0.000 2.730 207 G HA2 0.410 4.370 3.960 0.000 0.000 0.289 207 G HA3 0.410 4.370 3.960 0.000 0.000 0.289 207 G C -1.281 173.629 174.900 0.017 0.000 1.341 207 G CA -0.637 44.495 45.100 0.054 0.000 0.932 207 G HN 0.465 nan 8.290 nan 0.000 0.481 208 S N -0.990 114.715 115.700 0.007 0.000 2.774 208 S HA 0.486 4.956 4.470 0.000 0.000 0.297 208 S C -0.492 174.071 174.600 -0.061 0.000 1.143 208 S CA -0.618 57.564 58.200 -0.029 0.000 1.090 208 S CB -0.188 63.002 63.200 -0.017 0.000 1.019 208 S HN 0.722 nan 8.310 nan 0.000 0.482 209 c N 4.391 122.956 118.600 -0.058 0.000 2.358 209 c HA 0.935 5.505 4.570 0.000 0.000 0.342 209 c C 0.474 174.519 174.090 -0.075 0.000 1.234 209 c CA -0.708 55.586 56.329 -0.059 0.000 1.969 209 c CB -0.841 41.651 42.510 -0.030 0.000 2.346 209 c HN 1.055 nan 8.230 nan 0.000 0.525 210 c N 0.343 118.895 118.600 -0.080 0.000 3.275 210 c HA 0.644 5.214 4.570 0.000 0.000 0.340 210 c C -0.308 173.772 174.090 -0.017 0.000 1.366 210 c CA -0.717 55.577 56.329 -0.059 0.000 1.227 210 c CB 0.226 42.680 42.510 -0.092 0.000 1.512 210 c HN 0.771 nan 8.230 nan 0.000 0.461 211 S N 1.104 116.812 115.700 0.013 0.000 2.558 211 S HA 0.338 4.808 4.470 0.000 0.000 0.288 211 S C -0.234 174.462 174.600 0.160 0.000 1.318 211 S CA 0.321 58.584 58.200 0.105 0.000 1.056 211 S CB 0.142 63.328 63.200 -0.025 0.000 0.853 211 S HN 0.838 nan 8.310 nan 0.000 0.505 212 E N 1.575 121.988 120.200 0.356 0.000 2.260 212 E HA 0.389 4.739 4.350 0.000 0.000 0.266 212 E C -1.435 175.499 176.600 0.556 0.000 0.887 212 E CA -0.676 55.930 56.400 0.343 0.000 0.777 212 E CB 0.871 30.638 29.700 0.111 0.000 1.205 212 E HN 0.435 nan 8.360 nan 0.000 0.414 213 M N 4.782 124.724 119.600 0.569 0.000 2.055 213 M HA 0.282 4.762 4.480 0.000 0.000 0.346 213 M C -1.453 175.127 176.300 0.467 0.000 1.074 213 M CA -0.514 55.133 55.300 0.578 0.000 1.009 213 M CB 0.755 33.717 32.600 0.603 0.000 1.423 213 M HN 0.257 nan 8.290 nan 0.000 0.410 214 D N 6.331 126.958 120.400 0.377 0.000 2.470 214 D HA 0.098 4.738 4.640 0.000 0.000 0.226 214 D C 1.326 177.830 176.300 0.339 0.000 1.196 214 D CA 0.044 54.239 54.000 0.326 0.000 0.979 214 D CB 0.493 41.446 40.800 0.254 0.000 1.059 214 D HN 0.568 nan 8.370 nan 0.000 0.515 215 I N 0.135 120.939 120.570 0.391 0.000 2.163 215 I HA -0.153 4.017 4.170 0.000 0.000 0.243 215 I C 1.008 177.444 176.117 0.532 0.000 1.085 215 I CA 1.259 62.815 61.300 0.427 0.000 1.347 215 I CB -0.097 38.138 38.000 0.392 0.000 1.044 215 I HN 0.441 nan 8.210 nan 0.000 0.408 216 W N 2.323 123.774 121.300 0.251 0.000 2.802 216 W HA 0.372 5.032 4.660 0.000 0.000 0.331 216 W C -1.216 175.460 176.519 0.262 0.000 1.021 216 W CA -0.517 57.005 57.345 0.296 0.000 1.259 216 W CB 1.499 31.221 29.460 0.436 0.000 1.323 216 W HN 0.001 nan 8.180 nan 0.000 0.432 217 E N 3.962 124.077 120.200 -0.142 0.000 2.216 217 E HA 0.695 5.045 4.350 0.000 0.000 0.260 217 E C -0.694 175.604 176.600 -0.503 0.000 0.880 217 E CA -0.369 55.938 56.400 -0.155 0.000 0.765 217 E CB 2.085 31.814 29.700 0.048 0.000 1.174 217 E HN 0.419 nan 8.360 nan 0.000 0.417 218 A N 3.272 125.810 122.820 -0.471 0.000 2.608 218 A HA 0.618 4.938 4.320 0.000 0.000 0.292 218 A C -1.355 176.099 177.584 -0.217 0.000 1.066 218 A CA -0.933 50.795 52.037 -0.514 0.000 0.676 218 A CB 1.362 19.755 19.000 -1.011 0.000 1.277 218 A HN 0.687 nan 8.150 nan 0.000 0.413 219 N N -1.141 117.470 118.700 -0.149 0.000 3.439 219 N HA 0.468 5.208 4.740 0.000 0.000 0.343 219 N C 0.699 176.211 175.510 0.004 0.000 1.597 219 N CA 0.140 53.138 53.050 -0.087 0.000 0.733 219 N CB 0.231 38.601 38.487 -0.196 0.000 1.973 219 N HN 0.737 nan 8.380 nan 0.000 0.646 220 S N -1.312 114.331 115.700 -0.095 0.000 2.522 220 S HA 0.089 4.559 4.470 0.000 0.000 0.227 220 S C 1.055 175.486 174.600 -0.281 0.000 0.986 220 S CA 0.297 58.384 58.200 -0.188 0.000 0.929 220 S CB -0.466 62.619 63.200 -0.192 0.000 0.769 220 S HN 0.487 nan 8.310 nan 0.000 0.529 221 I N 0.500 120.970 120.570 -0.166 0.000 3.172 221 I HA 0.296 4.466 4.170 0.000 0.000 0.278 221 I C 0.481 176.572 176.117 -0.043 0.000 1.174 221 I CA 0.324 61.511 61.300 -0.189 0.000 1.445 221 I CB -0.836 37.038 38.000 -0.211 0.000 1.175 221 I HN 0.203 nan 8.210 nan 0.000 0.447 222 S N 0.510 116.217 115.700 0.012 0.000 2.588 222 S HA 0.599 5.069 4.470 0.000 0.000 0.275 222 S C -0.941 173.492 174.600 -0.280 0.000 1.130 222 S CA -0.668 57.468 58.200 -0.107 0.000 0.855 222 S CB 2.958 66.000 63.200 -0.264 0.000 1.116 222 S HN 0.319 nan 8.310 nan 0.000 0.472 223 E N -0.132 119.767 120.200 -0.502 0.000 2.352 223 E HA 0.818 5.169 4.350 0.000 0.000 0.280 223 E C -1.236 175.135 176.600 -0.381 0.000 0.930 223 E CA -1.060 54.910 56.400 -0.716 0.000 0.765 223 E CB 1.386 30.301 29.700 -1.309 0.000 1.219 223 E HN 0.723 nan 8.360 nan 0.000 0.434 224 A N 1.863 124.510 122.820 -0.288 0.000 2.539 224 A HA 0.763 5.084 4.320 0.000 0.000 0.296 224 A C -1.876 175.743 177.584 0.059 0.000 1.073 224 A CA -0.913 51.106 52.037 -0.030 0.000 0.700 224 A CB 1.590 20.608 19.000 0.030 0.000 1.296 224 A HN 0.737 nan 8.150 nan 0.000 0.405 225 L N 1.143 122.458 121.223 0.154 0.000 2.349 225 L HA 0.834 5.174 4.340 0.000 0.000 0.278 225 L C -0.898 176.056 176.870 0.140 0.000 0.996 225 L CA 0.328 55.271 54.840 0.172 0.000 0.825 225 L CB 1.867 44.007 42.059 0.134 0.000 1.243 225 L HN 0.600 nan 8.230 nan 0.000 0.412 226 T N 6.234 120.867 114.554 0.132 0.000 3.186 226 T HA 0.426 4.777 4.350 0.000 0.000 0.320 226 T C -2.938 171.757 174.700 -0.009 0.000 0.955 226 T CA -0.766 61.353 62.100 0.031 0.000 1.030 226 T CB 1.548 70.451 68.868 0.058 0.000 1.013 226 T HN 0.414 nan 8.240 nan 0.000 0.454 227 P HA 0.275 nan 4.420 nan 0.000 0.279 227 P C -0.909 176.181 177.300 -0.349 0.000 1.239 227 P CA -0.390 62.395 63.100 -0.524 0.000 0.789 227 P CB 0.670 31.821 31.700 -0.914 0.000 0.933 228 H N 3.496 122.471 119.070 -0.159 0.000 2.887 228 H HA 0.287 4.843 4.556 0.000 0.000 0.300 228 H C -2.194 173.345 175.328 0.352 0.000 1.038 228 H CA -1.792 54.350 56.048 0.157 0.000 1.352 228 H CB 1.918 31.766 29.762 0.143 0.000 1.473 228 H HN 0.350 nan 8.280 nan 0.000 0.503 229 P HA 0.188 nan 4.420 nan 0.000 0.276 229 P C -0.273 177.141 177.300 0.189 0.000 1.244 229 P CA -0.304 63.012 63.100 0.360 0.000 0.801 229 P CB 1.328 33.105 31.700 0.128 0.000 1.006 230 c N 0.261 118.934 118.600 0.120 0.000 2.898 230 c HA 0.392 4.962 4.570 0.000 0.000 0.304 230 c C 2.030 176.134 174.090 0.025 0.000 1.237 230 c CA -0.040 56.326 56.329 0.063 0.000 1.529 230 c CB 1.383 43.921 42.510 0.048 0.000 2.021 230 c HN 0.695 nan 8.230 nan 0.000 0.474 231 T N -1.940 112.622 114.554 0.013 0.000 3.023 231 T HA -0.006 4.344 4.350 0.000 0.000 0.266 231 T C 0.598 175.295 174.700 -0.006 0.000 1.093 231 T CA 1.084 63.184 62.100 0.000 0.000 1.129 231 T CB -0.306 68.562 68.868 0.001 0.000 0.899 231 T HN 0.666 nan 8.240 nan 0.000 0.491 232 T N 1.819 116.370 114.554 -0.005 0.000 2.758 232 T HA 0.489 4.839 4.350 0.000 0.000 0.285 232 T C 1.235 175.923 174.700 -0.019 0.000 0.981 232 T CA -0.626 61.467 62.100 -0.013 0.000 0.965 232 T CB 1.885 70.746 68.868 -0.011 0.000 0.927 232 T HN -0.058 nan 8.240 nan 0.000 0.448 233 V N 2.996 122.891 119.914 -0.032 0.000 2.307 233 V HA 0.067 4.187 4.120 0.000 0.000 0.245 233 V C 1.816 177.877 176.094 -0.054 0.000 1.045 233 V CA 1.810 64.079 62.300 -0.052 0.000 1.024 233 V CB -0.798 30.981 31.823 -0.073 0.000 0.651 233 V HN 0.936 nan 8.190 nan 0.000 0.449 234 G N -1.462 107.310 108.800 -0.046 0.000 2.532 234 G HA2 0.309 4.269 3.960 0.000 0.000 0.291 234 G HA3 0.309 4.269 3.960 0.000 0.000 0.291 234 G C -0.430 174.447 174.900 -0.038 0.000 1.349 234 G CA -0.323 44.749 45.100 -0.046 0.000 1.038 234 G HN 0.153 nan 8.290 nan 0.000 0.518 235 Q N 0.210 119.989 119.800 -0.036 0.000 2.263 235 Q HA 0.084 4.424 4.340 0.000 0.000 0.289 235 Q C -0.598 175.398 176.000 -0.006 0.000 1.061 235 Q CA 0.800 56.584 55.803 -0.033 0.000 0.927 235 Q CB 0.512 29.240 28.738 -0.018 0.000 1.154 235 Q HN 0.626 nan 8.270 nan 0.000 0.378 236 E N 4.473 124.660 120.200 -0.022 0.000 2.311 236 E HA 0.279 4.629 4.350 0.000 0.000 0.281 236 E C -1.092 175.481 176.600 -0.045 0.000 0.905 236 E CA -0.540 55.850 56.400 -0.017 0.000 0.778 236 E CB 1.344 31.036 29.700 -0.014 0.000 1.240 236 E HN 0.746 nan 8.360 nan 0.000 0.410 237 I N 3.964 124.488 120.570 -0.076 0.000 2.813 237 I HA 0.119 4.289 4.170 0.000 0.000 0.287 237 I C -0.101 175.963 176.117 -0.089 0.000 1.196 237 I CA -0.025 61.199 61.300 -0.127 0.000 1.421 237 I CB 0.153 38.001 38.000 -0.254 0.000 1.365 237 I HN 0.747 nan 8.210 nan 0.000 0.591 238 c N 5.156 123.718 118.600 -0.064 0.000 2.889 238 c HA 0.631 5.201 4.570 0.000 0.000 0.307 238 c C -0.757 173.352 174.090 0.031 0.000 1.251 238 c CA -0.909 55.409 56.329 -0.018 0.000 1.593 238 c CB 1.656 44.167 42.510 0.002 0.000 2.104 238 c HN 0.679 nan 8.230 nan 0.000 0.476 239 E N 1.269 121.501 120.200 0.053 0.000 2.092 239 E HA 0.495 4.845 4.350 0.000 0.000 0.271 239 E C 0.975 177.618 176.600 0.071 0.000 0.919 239 E CA 1.036 57.502 56.400 0.109 0.000 0.760 239 E CB 1.261 31.010 29.700 0.082 0.000 1.106 239 E HN 1.401 nan 8.360 nan 0.000 0.408 240 G N 5.026 113.868 108.800 0.070 0.000 2.614 240 G HA2 -0.383 3.577 3.960 0.000 0.000 0.303 240 G HA3 -0.383 3.577 3.960 0.000 0.000 0.303 240 G C 0.724 175.638 174.900 0.023 0.000 1.270 240 G CA 0.460 45.577 45.100 0.029 0.000 0.988 240 G HN 0.563 nan 8.290 nan 0.000 0.551 241 D N 1.261 121.670 120.400 0.015 0.000 2.310 241 D HA 0.009 4.649 4.640 0.000 0.000 0.212 241 D C 2.472 178.780 176.300 0.014 0.000 0.965 241 D CA 1.553 55.561 54.000 0.012 0.000 0.879 241 D CB -0.912 39.894 40.800 0.011 0.000 0.921 241 D HN 0.673 nan 8.370 nan 0.000 0.510 242 G N 0.187 108.999 108.800 0.019 0.000 2.498 242 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 242 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 242 G C 1.808 176.718 174.900 0.018 0.000 1.119 242 G CA 0.517 45.629 45.100 0.020 0.000 0.766 242 G HN 0.310 nan 8.290 nan 0.000 0.552 243 c N -0.243 118.368 118.600 0.018 0.000 2.422 243 c HA 0.351 4.921 4.570 0.000 0.000 0.279 243 c C 2.163 176.254 174.090 0.001 0.000 1.305 243 c CA 0.344 56.681 56.329 0.014 0.000 1.757 243 c CB -1.274 41.251 42.510 0.025 0.000 1.962 243 c HN 0.926 nan 8.230 nan 0.000 0.499 244 G N -0.482 108.311 108.800 -0.011 0.000 2.645 244 G HA2 0.335 4.295 3.960 0.000 0.000 0.246 244 G HA3 0.335 4.295 3.960 0.000 0.000 0.246 244 G C 0.218 175.068 174.900 -0.083 0.000 1.322 244 G CA -0.259 44.812 45.100 -0.048 0.000 0.898 244 G HN 2.059 nan 8.290 nan 0.000 0.573 245 G N -3.729 104.977 108.800 -0.156 0.000 2.781 245 G HA2 0.210 4.170 3.960 0.000 0.000 0.683 245 G HA3 0.210 4.170 3.960 0.000 0.000 0.683 245 G C 0.944 175.647 174.900 -0.328 0.000 1.390 245 G CA 0.677 45.648 45.100 -0.214 0.000 0.850 245 G HN 2.044 nan 8.290 nan 0.000 0.557 246 T N 0.264 114.516 114.554 -0.503 0.000 2.620 246 T HA -0.268 4.082 4.350 0.000 0.000 0.267 246 T C 2.024 176.309 174.700 -0.692 0.000 1.044 246 T CA 3.019 64.636 62.100 -0.804 0.000 1.161 246 T CB -0.361 67.886 68.868 -1.036 0.000 0.862 246 T HN 0.518 nan 8.240 nan 0.000 0.438 247 Y N 1.575 121.711 120.300 -0.274 0.000 2.509 247 Y HA 0.165 4.715 4.550 0.000 0.000 0.293 247 Y C 1.695 177.531 175.900 -0.107 0.000 1.133 247 Y CA -0.142 57.864 58.100 -0.157 0.000 1.283 247 Y CB -0.353 38.036 38.460 -0.118 0.000 1.001 247 Y HN 0.058 nan 8.280 nan 0.000 0.555 248 S N 0.404 116.103 115.700 -0.002 0.000 2.616 248 S HA 0.039 4.509 4.470 0.000 0.000 0.277 248 S C 0.571 175.160 174.600 -0.019 0.000 1.234 248 S CA -0.793 57.404 58.200 -0.005 0.000 1.028 248 S CB 0.990 64.178 63.200 -0.019 0.000 0.988 248 S HN 0.214 nan 8.310 nan 0.000 0.522 249 D N 1.609 122.014 120.400 0.007 0.000 2.116 249 D HA -0.120 4.520 4.640 0.000 0.000 0.193 249 D C 0.632 176.931 176.300 -0.001 0.000 0.998 249 D CA 1.479 55.490 54.000 0.019 0.000 0.836 249 D CB -0.220 40.593 40.800 0.022 0.000 0.951 249 D HN 0.396 nan 8.370 nan 0.000 0.449 250 N N 0.249 118.938 118.700 -0.018 0.000 2.457 250 N HA 0.057 4.797 4.740 0.000 0.000 0.250 250 N C 0.792 176.231 175.510 -0.118 0.000 0.982 250 N CA -0.386 52.645 53.050 -0.031 0.000 0.941 250 N CB 0.937 39.433 38.487 0.015 0.000 1.120 250 N HN 0.025 nan 8.380 nan 0.000 0.505 251 R N 2.792 123.126 120.500 -0.277 0.000 2.235 251 R HA -0.035 4.305 4.340 0.000 0.000 0.213 251 R C -0.140 175.853 176.300 -0.512 0.000 1.059 251 R CA 1.211 57.025 56.100 -0.477 0.000 0.997 251 R CB -0.186 29.709 30.300 -0.675 0.000 0.884 251 R HN 0.472 nan 8.270 nan 0.000 0.462 252 Y N 0.258 120.557 120.300 -0.001 0.000 2.555 252 Y HA 0.408 4.958 4.550 0.000 0.000 0.259 252 Y C 2.104 178.008 175.900 0.008 0.000 1.179 252 Y CA -0.274 57.830 58.100 0.007 0.000 1.230 252 Y CB 0.470 38.938 38.460 0.014 0.000 1.146 252 Y HN 0.171 nan 8.280 nan 0.000 0.526 253 G N 0.103 108.957 108.800 0.089 0.000 2.443 253 G HA2 0.045 4.005 3.960 0.000 0.000 0.219 253 G HA3 0.045 4.005 3.960 0.000 0.000 0.219 253 G C 1.099 176.033 174.900 0.056 0.000 1.131 253 G CA 0.803 45.944 45.100 0.067 0.000 0.775 253 G HN 0.486 nan 8.290 nan 0.000 0.547 254 G N -0.910 107.919 108.800 0.049 0.000 2.857 254 G HA2 0.388 4.348 3.960 0.000 0.000 0.217 254 G HA3 0.388 4.348 3.960 0.000 0.000 0.217 254 G C 1.126 176.050 174.900 0.040 0.000 1.357 254 G CA 0.762 45.883 45.100 0.034 0.000 1.033 254 G HN 0.217 nan 8.290 nan 0.000 0.571 255 T N -3.425 111.146 114.554 0.028 0.000 3.081 255 T HA 0.139 4.489 4.350 0.000 0.000 0.255 255 T C 0.691 175.413 174.700 0.036 0.000 1.113 255 T CA 0.068 62.183 62.100 0.026 0.000 1.082 255 T CB -0.462 68.414 68.868 0.013 0.000 0.939 255 T HN 0.288 nan 8.240 nan 0.000 0.506 256 c N 2.042 120.669 118.600 0.045 0.000 2.470 256 c HA 0.661 5.231 4.570 0.000 0.000 0.341 256 c C -0.091 174.062 174.090 0.105 0.000 1.190 256 c CA -1.044 55.325 56.329 0.067 0.000 1.904 256 c CB 1.375 43.911 42.510 0.043 0.000 2.354 256 c HN 0.549 nan 8.230 nan 0.000 0.509 257 D N 2.119 122.613 120.400 0.156 0.000 2.380 257 D HA 0.270 4.910 4.640 0.000 0.000 0.230 257 D C -1.382 175.094 176.300 0.293 0.000 1.154 257 D CA -1.806 52.325 54.000 0.219 0.000 0.859 257 D CB 1.015 41.950 40.800 0.224 0.000 1.045 257 D HN 0.265 nan 8.370 nan 0.000 0.495 258 P HA 0.047 nan 4.420 nan 0.000 0.245 258 P C 0.051 177.464 177.300 0.187 0.000 1.206 258 P CA 0.318 63.476 63.100 0.097 0.000 0.781 258 P CB 0.846 32.479 31.700 -0.111 0.000 0.994 259 D N -0.053 120.488 120.400 0.236 0.000 2.414 259 D HA 0.191 4.831 4.640 0.000 0.000 0.237 259 D C 1.319 177.582 176.300 -0.061 0.000 0.975 259 D CA 1.452 55.535 54.000 0.140 0.000 0.917 259 D CB -0.511 40.399 40.800 0.183 0.000 1.061 259 D HN 0.147 nan 8.370 nan 0.000 0.480 260 G N -0.069 108.631 108.800 -0.166 0.000 2.795 260 G HA2 -0.236 3.724 3.960 0.000 0.000 0.664 260 G HA3 -0.236 3.724 3.960 0.000 0.000 0.664 260 G C -0.128 174.543 174.900 -0.382 0.000 1.381 260 G CA -0.397 44.409 45.100 -0.489 0.000 0.853 260 G HN 0.491 nan 8.290 nan 0.000 0.545 261 c N 2.711 120.893 118.600 -0.696 0.000 2.135 261 c HA 0.566 5.136 4.570 0.000 0.000 0.345 261 c C 0.563 174.496 174.090 -0.261 0.000 1.067 261 c CA -0.471 55.398 56.329 -0.767 0.000 1.517 261 c CB -1.932 39.654 42.510 -1.539 0.000 1.923 261 c HN 0.791 nan 8.230 nan 0.000 0.466 262 D N 3.743 124.096 120.400 -0.079 0.000 2.255 262 D HA 0.100 4.740 4.640 0.000 0.000 0.249 262 D C -0.553 175.880 176.300 0.221 0.000 1.078 262 D CA -0.284 53.761 54.000 0.075 0.000 0.896 262 D CB 1.028 41.892 40.800 0.106 0.000 1.194 262 D HN 0.711 nan 8.370 nan 0.000 0.429 263 W N 3.377 124.682 121.300 0.008 0.000 2.336 263 W HA 0.256 4.916 4.660 0.000 0.000 0.315 263 W C -1.296 175.225 176.519 0.003 0.000 1.016 263 W CA -0.851 56.463 57.345 -0.053 0.000 1.318 263 W CB 0.840 30.149 29.460 -0.251 0.000 1.247 263 W HN 0.381 nan 8.180 nan 0.000 0.414 264 N N 7.605 126.407 118.700 0.170 0.000 2.524 264 N HA 0.310 5.050 4.740 0.000 0.000 0.261 264 N C -2.033 173.573 175.510 0.159 0.000 0.998 264 N CA -2.076 51.077 53.050 0.171 0.000 0.915 264 N CB 2.322 40.872 38.487 0.105 0.000 1.187 264 N HN 0.016 nan 8.380 nan 0.000 0.507 265 P HA -0.119 nan 4.420 nan 0.000 0.216 265 P C 0.933 178.343 177.300 0.182 0.000 1.150 265 P CA 0.994 64.224 63.100 0.217 0.000 0.837 265 P CB 0.064 31.902 31.700 0.231 0.000 0.786 266 Y N 0.708 121.075 120.300 0.112 0.000 2.145 266 Y HA -0.193 4.358 4.550 0.000 0.000 0.286 266 Y C 2.660 178.593 175.900 0.055 0.000 1.145 266 Y CA 1.629 59.787 58.100 0.097 0.000 1.148 266 Y CB -0.526 37.986 38.460 0.087 0.000 0.981 266 Y HN -0.267 nan 8.280 nan 0.000 0.507 267 R N 0.055 120.732 120.500 0.295 0.000 2.127 267 R HA -0.147 4.193 4.340 0.000 0.000 0.238 267 R C 1.835 178.223 176.300 0.145 0.000 1.134 267 R CA 1.690 57.899 56.100 0.181 0.000 0.975 267 R CB -0.416 29.962 30.300 0.129 0.000 0.865 267 R HN 0.443 nan 8.270 nan 0.000 0.447 268 L N -1.069 120.212 121.223 0.096 0.000 2.599 268 L HA 0.157 4.497 4.340 0.000 0.000 0.230 268 L C 1.302 178.187 176.870 0.025 0.000 1.141 268 L CA 0.680 55.549 54.840 0.049 0.000 0.877 268 L CB 0.444 42.402 42.059 -0.168 0.000 1.009 268 L HN 0.622 nan 8.230 nan 0.000 0.447 269 G N -0.523 108.271 108.800 -0.011 0.000 2.255 269 G HA2 -0.239 3.721 3.960 0.000 0.000 0.196 269 G HA3 -0.239 3.721 3.960 0.000 0.000 0.196 269 G C 0.176 175.019 174.900 -0.095 0.000 0.998 269 G CA -0.396 44.668 45.100 -0.061 0.000 0.656 269 G HN 0.245 nan 8.290 nan 0.000 0.490 270 N N 2.028 120.698 118.700 -0.050 0.000 2.719 270 N HA 0.332 5.072 4.740 0.000 0.000 0.243 270 N C 1.567 177.065 175.510 -0.020 0.000 1.104 270 N CA 0.692 53.738 53.050 -0.007 0.000 0.981 270 N CB 0.779 39.297 38.487 0.053 0.000 1.290 270 N HN 0.376 nan 8.380 nan 0.000 0.513 271 T N -1.425 113.026 114.554 -0.171 0.000 3.148 271 T HA 0.080 4.430 4.350 0.000 0.000 0.253 271 T C 0.978 175.771 174.700 0.155 0.000 1.134 271 T CA 0.229 62.170 62.100 -0.265 0.000 1.051 271 T CB 0.041 68.586 68.868 -0.538 0.000 0.959 271 T HN 0.169 nan 8.240 nan 0.000 0.525 272 S N -0.088 115.701 115.700 0.148 0.000 2.539 272 S HA 0.325 4.795 4.470 0.000 0.000 0.221 272 S C 0.717 175.508 174.600 0.317 0.000 0.987 272 S CA -0.680 57.593 58.200 0.121 0.000 0.929 272 S CB -0.286 62.903 63.200 -0.019 0.000 0.832 272 S HN 0.517 nan 8.310 nan 0.000 0.492 273 F N 1.547 121.631 119.950 0.224 0.000 2.234 273 F HA 0.266 4.793 4.527 0.000 0.000 0.296 273 F C 0.251 176.174 175.800 0.206 0.000 1.089 273 F CA 0.355 58.439 58.000 0.141 0.000 1.343 273 F CB 0.189 39.239 39.000 0.084 0.000 1.040 273 F HN 0.218 nan 8.300 nan 0.000 0.498 274 Y N 0.300 120.620 120.300 0.034 0.000 2.330 274 Y HA 0.547 5.097 4.550 0.000 0.000 0.324 274 Y C -0.376 175.170 175.900 -0.590 0.000 1.093 274 Y CA -0.272 57.646 58.100 -0.303 0.000 1.103 274 Y CB 1.069 39.419 38.460 -0.183 0.000 1.183 274 Y HN 0.183 nan 8.280 nan 0.000 0.433 275 G N 4.748 112.746 108.800 -1.336 0.000 2.322 275 G HA2 0.328 4.288 3.960 0.000 0.000 0.295 275 G HA3 0.328 4.288 3.960 0.000 0.000 0.295 275 G C -3.584 170.586 174.900 -1.217 0.000 1.369 275 G CA -1.232 42.757 45.100 -1.851 0.000 0.821 275 G HN 0.252 nan 8.290 nan 0.000 0.536 276 P HA 0.520 nan 4.420 nan 0.000 0.282 276 P C 0.652 177.968 177.300 0.026 0.000 1.274 276 P CA 1.350 64.286 63.100 -0.274 0.000 0.770 276 P CB 1.099 32.684 31.700 -0.191 0.000 0.867 277 G N 2.750 111.564 108.800 0.024 0.000 2.631 277 G HA2 -0.142 3.818 3.960 0.000 0.000 0.504 277 G HA3 -0.142 3.818 3.960 0.000 0.000 0.504 277 G C 0.762 175.730 174.900 0.113 0.000 1.306 277 G CA 0.012 45.158 45.100 0.076 0.000 0.897 277 G HN 0.515 nan 8.290 nan 0.000 0.520 278 S N -1.170 114.563 115.700 0.054 0.000 2.607 278 S HA 0.160 4.630 4.470 0.000 0.000 0.224 278 S C 2.187 176.780 174.600 -0.011 0.000 0.969 278 S CA 1.554 59.768 58.200 0.023 0.000 0.927 278 S CB -0.077 63.127 63.200 0.006 0.000 0.772 278 S HN 2.184 nan 8.310 nan 0.000 0.533 279 S N -0.101 115.571 115.700 -0.047 0.000 2.603 279 S HA 0.323 4.793 4.470 0.000 0.000 0.220 279 S C -0.010 174.337 174.600 -0.421 0.000 0.967 279 S CA -0.659 57.398 58.200 -0.239 0.000 0.920 279 S CB -0.611 62.378 63.200 -0.352 0.000 0.773 279 S HN 0.427 nan 8.310 nan 0.000 0.529 280 F N 0.919 120.817 119.950 -0.087 0.000 2.507 280 F HA 0.463 4.990 4.527 0.000 0.000 0.327 280 F C 1.790 177.474 175.800 -0.193 0.000 1.068 280 F CA -0.938 56.986 58.000 -0.126 0.000 0.965 280 F CB 1.233 40.131 39.000 -0.170 0.000 1.192 280 F HN -0.150 nan 8.300 nan 0.000 0.476 281 T N 1.347 115.855 114.554 -0.076 0.000 2.684 281 T HA -0.070 4.280 4.350 0.000 0.000 0.267 281 T C 0.651 175.041 174.700 -0.517 0.000 1.036 281 T CA 1.176 63.085 62.100 -0.318 0.000 1.148 281 T CB -0.180 68.463 68.868 -0.374 0.000 0.863 281 T HN 0.205 nan 8.240 nan 0.000 0.436 282 L N 2.050 122.914 121.223 -0.599 0.000 2.287 282 L HA 0.399 4.739 4.340 0.000 0.000 0.287 282 L C -0.537 176.133 176.870 -0.334 0.000 1.022 282 L CA -0.880 53.666 54.840 -0.491 0.000 0.814 282 L CB 1.334 43.022 42.059 -0.617 0.000 1.217 282 L HN 0.012 nan 8.230 nan 0.000 0.420 283 D N 1.888 122.161 120.400 -0.211 0.000 2.380 283 D HA 0.059 4.699 4.640 0.000 0.000 0.230 283 D C 1.205 177.363 176.300 -0.235 0.000 1.154 283 D CA -0.278 53.617 54.000 -0.175 0.000 0.859 283 D CB 1.417 42.172 40.800 -0.074 0.000 1.045 283 D HN 0.614 nan 8.370 nan 0.000 0.495 284 T N -0.516 113.810 114.554 -0.379 0.000 3.160 284 T HA -0.118 4.232 4.350 0.000 0.000 0.257 284 T C 1.618 176.193 174.700 -0.209 0.000 1.147 284 T CA 0.931 62.808 62.100 -0.372 0.000 1.064 284 T CB -0.415 68.075 68.868 -0.630 0.000 0.949 284 T HN 0.381 nan 8.240 nan 0.000 0.526 285 T N -1.120 113.339 114.554 -0.158 0.000 3.072 285 T HA 0.178 4.528 4.350 0.000 0.000 0.266 285 T C 0.560 175.220 174.700 -0.066 0.000 1.127 285 T CA 0.133 62.176 62.100 -0.096 0.000 1.107 285 T CB -0.257 68.570 68.868 -0.069 0.000 0.910 285 T HN 0.435 nan 8.240 nan 0.000 0.513 286 K N 0.707 121.067 120.400 -0.067 0.000 2.328 286 K HA 0.479 4.799 4.320 0.000 0.000 0.246 286 K C -0.629 175.953 176.600 -0.029 0.000 0.955 286 K CA -1.021 55.244 56.287 -0.037 0.000 0.817 286 K CB 2.135 34.620 32.500 -0.025 0.000 1.208 286 K HN 0.029 nan 8.250 nan 0.000 0.432 287 K N 2.501 122.894 120.400 -0.012 0.000 2.485 287 K HA 0.088 4.408 4.320 0.000 0.000 0.277 287 K C -0.658 175.941 176.600 -0.001 0.000 0.990 287 K CA 0.068 56.352 56.287 -0.005 0.000 0.994 287 K CB 0.181 32.683 32.500 0.002 0.000 0.906 287 K HN 0.543 nan 8.250 nan 0.000 0.488 288 L N -0.314 120.903 121.223 -0.010 0.000 2.376 288 L HA 0.593 4.933 4.340 0.000 0.000 0.258 288 L C -0.972 175.845 176.870 -0.089 0.000 1.013 288 L CA -1.015 53.822 54.840 -0.004 0.000 0.822 288 L CB 2.259 44.344 42.059 0.043 0.000 1.388 288 L HN 0.392 nan 8.230 nan 0.000 0.413 289 T N 1.142 115.653 114.554 -0.073 0.000 2.794 289 T HA 0.662 5.012 4.350 0.000 0.000 0.280 289 T C -0.513 174.019 174.700 -0.280 0.000 0.987 289 T CA -0.430 61.550 62.100 -0.200 0.000 0.993 289 T CB 1.721 70.532 68.868 -0.093 0.000 0.939 289 T HN 0.448 nan 8.240 nan 0.000 0.449 290 V N 4.001 123.530 119.914 -0.642 0.000 2.407 290 V HA 0.497 4.617 4.120 0.000 0.000 0.291 290 V C -0.378 175.340 176.094 -0.627 0.000 1.018 290 V CA -0.773 61.099 62.300 -0.713 0.000 0.842 290 V CB 1.659 32.852 31.823 -1.051 0.000 0.996 290 V HN 0.712 nan 8.190 nan 0.000 0.426 291 V N 3.706 123.235 119.914 -0.642 0.000 2.495 291 V HA 0.680 4.801 4.120 0.000 0.000 0.298 291 V C 0.006 175.849 176.094 -0.420 0.000 1.031 291 V CA -0.284 61.671 62.300 -0.575 0.000 0.871 291 V CB 2.214 33.379 31.823 -1.097 0.000 0.988 291 V HN 0.922 nan 8.190 nan 0.000 0.432 292 T N 4.752 119.232 114.554 -0.124 0.000 2.881 292 T HA 0.511 4.861 4.350 0.000 0.000 0.291 292 T C -0.779 173.863 174.700 -0.097 0.000 0.990 292 T CA -0.601 61.426 62.100 -0.121 0.000 0.976 292 T CB 1.449 70.344 68.868 0.044 0.000 0.970 292 T HN 0.682 nan 8.240 nan 0.000 0.438 293 Q N 1.874 121.510 119.800 -0.273 0.000 2.333 293 Q HA 0.510 4.850 4.340 0.000 0.000 0.267 293 Q C -1.248 174.553 176.000 -0.331 0.000 1.012 293 Q CA -0.667 55.054 55.803 -0.136 0.000 0.824 293 Q CB 1.935 30.650 28.738 -0.039 0.000 1.290 293 Q HN 0.589 nan 8.270 nan 0.000 0.449 294 F N 2.259 122.246 119.950 0.062 0.000 2.319 294 F HA 0.157 4.684 4.527 0.000 0.000 0.356 294 F C 0.635 176.471 175.800 0.060 0.000 1.100 294 F CA -0.860 57.182 58.000 0.070 0.000 1.220 294 F CB 0.642 39.690 39.000 0.080 0.000 1.506 294 F HN 0.460 nan 8.300 nan 0.000 0.512 295 E N -0.975 119.302 120.200 0.128 0.000 2.408 295 E HA 0.077 4.427 4.350 0.000 0.000 0.259 295 E C 0.927 177.600 176.600 0.122 0.000 1.110 295 E CA 0.199 56.661 56.400 0.103 0.000 0.929 295 E CB 0.881 30.616 29.700 0.059 0.000 0.971 295 E HN 0.531 nan 8.360 nan 0.000 0.438 296 T N -1.062 113.549 114.554 0.095 0.000 3.007 296 T HA -0.182 4.168 4.350 0.000 0.000 0.270 296 T C 1.829 176.580 174.700 0.086 0.000 1.107 296 T CA 0.965 63.117 62.100 0.088 0.000 1.118 296 T CB -0.482 68.424 68.868 0.064 0.000 0.889 296 T HN 0.534 nan 8.240 nan 0.000 0.506 297 S N 1.115 116.865 115.700 0.084 0.000 2.442 297 S HA 0.217 4.687 4.470 0.000 0.000 0.236 297 S C 2.116 176.781 174.600 0.108 0.000 1.007 297 S CA 0.944 59.194 58.200 0.085 0.000 0.965 297 S CB -1.005 62.242 63.200 0.078 0.000 0.773 297 S HN 1.339 nan 8.310 nan 0.000 0.504 298 G N 0.341 109.223 108.800 0.136 0.000 2.195 298 G HA2 -0.019 3.941 3.960 0.000 0.000 0.224 298 G HA3 -0.019 3.941 3.960 0.000 0.000 0.224 298 G C 0.234 175.252 174.900 0.196 0.000 0.990 298 G CA -0.011 45.200 45.100 0.184 0.000 0.639 298 G HN 1.267 nan 8.290 nan 0.000 0.514 299 A N -0.141 122.761 122.820 0.138 0.000 2.332 299 A HA 0.787 5.107 4.320 0.000 0.000 0.258 299 A C 0.186 177.785 177.584 0.026 0.000 1.087 299 A CA 0.076 52.170 52.037 0.095 0.000 0.802 299 A CB 0.434 19.479 19.000 0.075 0.000 1.042 299 A HN 0.830 nan 8.150 nan 0.000 0.489 300 I N 1.836 122.365 120.570 -0.067 0.000 2.436 300 I HA 0.270 4.440 4.170 0.000 0.000 0.289 300 I C -0.466 175.489 176.117 -0.269 0.000 1.010 300 I CA -0.520 60.630 61.300 -0.250 0.000 1.098 300 I CB 1.700 39.519 38.000 -0.303 0.000 1.266 300 I HN 0.601 nan 8.210 nan 0.000 0.434 301 N N 4.939 123.476 118.700 -0.272 0.000 2.443 301 N HA 0.632 5.373 4.740 0.000 0.000 0.293 301 N C -0.854 174.506 175.510 -0.251 0.000 1.159 301 N CA -0.791 52.123 53.050 -0.226 0.000 0.904 301 N CB 2.486 40.905 38.487 -0.113 0.000 1.214 301 N HN 0.438 nan 8.380 nan 0.000 0.513 302 R N 1.013 121.378 120.500 -0.226 0.000 2.584 302 R HA 0.375 4.715 4.340 0.000 0.000 0.276 302 R C -1.897 174.312 176.300 -0.152 0.000 1.046 302 R CA -0.654 55.274 56.100 -0.286 0.000 0.906 302 R CB 0.419 30.494 30.300 -0.376 0.000 1.215 302 R HN 0.629 nan 8.270 nan 0.000 0.449 303 Y N 0.701 120.816 120.300 -0.309 0.000 2.644 303 Y HA 0.758 5.308 4.550 0.000 0.000 0.338 303 Y C -1.721 173.995 175.900 -0.306 0.000 1.119 303 Y CA -1.327 56.669 58.100 -0.173 0.000 1.060 303 Y CB 1.313 39.761 38.460 -0.020 0.000 1.294 303 Y HN 0.452 nan 8.280 nan 0.000 0.472 304 Y N 0.166 120.682 120.300 0.360 0.000 2.536 304 Y HA 0.742 5.292 4.550 0.000 0.000 0.347 304 Y C -0.964 175.146 175.900 0.350 0.000 1.000 304 Y CA -1.524 56.734 58.100 0.263 0.000 1.051 304 Y CB 2.404 41.079 38.460 0.359 0.000 1.259 304 Y HN 0.559 nan 8.280 nan 0.000 0.468 305 V N 2.000 122.131 119.914 0.362 0.000 2.638 305 V HA 0.538 4.658 4.120 0.000 0.000 0.306 305 V C -0.998 175.232 176.094 0.227 0.000 1.052 305 V CA -0.876 61.586 62.300 0.269 0.000 0.885 305 V CB 1.763 33.690 31.823 0.173 0.000 0.999 305 V HN 0.787 nan 8.190 nan 0.000 0.424 306 Q N 2.993 122.944 119.800 0.252 0.000 2.271 306 Q HA 0.424 4.764 4.340 0.000 0.000 0.268 306 Q C -0.144 175.942 176.000 0.143 0.000 1.021 306 Q CA -0.506 55.404 55.803 0.178 0.000 0.802 306 Q CB 1.362 30.206 28.738 0.178 0.000 1.282 306 Q HN 0.870 nan 8.270 nan 0.000 0.431 307 N N 2.855 121.606 118.700 0.085 0.000 2.721 307 N HA -0.294 4.446 4.740 0.000 0.000 0.249 307 N C 0.472 176.012 175.510 0.049 0.000 1.072 307 N CA 0.641 53.728 53.050 0.061 0.000 0.710 307 N CB -0.977 37.548 38.487 0.063 0.000 0.993 307 N HN 1.060 nan 8.380 nan 0.000 0.547 308 G N -2.496 106.330 108.800 0.043 0.000 2.179 308 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 308 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 308 G C 0.097 174.986 174.900 -0.019 0.000 0.977 308 G CA 0.301 45.411 45.100 0.016 0.000 0.641 308 G HN 0.433 nan 8.290 nan 0.000 0.533 309 V N 1.483 121.379 119.914 -0.029 0.000 2.427 309 V HA 0.629 4.749 4.120 0.000 0.000 0.286 309 V C 0.558 176.445 176.094 -0.345 0.000 1.034 309 V CA -0.097 62.089 62.300 -0.190 0.000 0.893 309 V CB 1.665 33.388 31.823 -0.168 0.000 0.982 309 V HN 0.249 nan 8.190 nan 0.000 0.452 310 T N 5.886 120.175 114.554 -0.442 0.000 2.795 310 T HA 0.670 5.020 4.350 0.000 0.000 0.282 310 T C -0.733 173.628 174.700 -0.566 0.000 0.980 310 T CA 0.068 61.983 62.100 -0.310 0.000 1.012 310 T CB 0.334 69.098 68.868 -0.172 0.000 0.936 310 T HN 0.355 nan 8.240 nan 0.000 0.457 311 F N 1.811 121.927 119.950 0.277 0.000 2.507 311 F HA 0.454 4.981 4.527 0.000 0.000 0.328 311 F C 0.408 176.442 175.800 0.390 0.000 1.136 311 F CA -1.316 56.877 58.000 0.323 0.000 0.930 311 F CB 1.596 40.865 39.000 0.449 0.000 1.166 311 F HN 0.332 nan 8.300 nan 0.000 0.436 312 Q N 1.561 121.580 119.800 0.364 0.000 2.474 312 Q HA 0.089 4.429 4.340 0.000 0.000 0.256 312 Q C -0.111 176.073 176.000 0.308 0.000 1.048 312 Q CA -0.100 55.869 55.803 0.277 0.000 0.922 312 Q CB 0.575 29.382 28.738 0.115 0.000 1.288 312 Q HN 0.577 nan 8.270 nan 0.000 0.484 313 Q N 3.007 122.921 119.800 0.190 0.000 2.368 313 Q HA 0.015 4.355 4.340 0.000 0.000 0.331 313 Q C -2.238 173.722 176.000 -0.066 0.000 1.086 313 Q CA -0.309 55.523 55.803 0.048 0.000 1.031 313 Q CB 0.292 28.862 28.738 -0.280 0.000 1.125 313 Q HN 0.350 nan 8.270 nan 0.000 0.389 314 P HA -0.029 nan 4.420 nan 0.000 0.269 314 P C -0.958 176.404 177.300 0.102 0.000 1.209 314 P CA 0.051 63.066 63.100 -0.142 0.000 0.776 314 P CB 0.545 32.031 31.700 -0.356 0.000 0.876 315 N N 0.246 119.008 118.700 0.103 0.000 2.454 315 N HA 0.341 5.081 4.740 0.000 0.000 0.254 315 N C -0.389 175.241 175.510 0.200 0.000 1.228 315 N CA -0.040 53.113 53.050 0.170 0.000 0.900 315 N CB 0.279 38.821 38.487 0.092 0.000 1.089 315 N HN 0.407 nan 8.380 nan 0.000 0.449 316 A N 1.675 124.659 122.820 0.273 0.000 2.435 316 A HA 0.470 4.790 4.320 0.000 0.000 0.304 316 A C -1.018 176.670 177.584 0.174 0.000 1.064 316 A CA -0.688 51.446 52.037 0.161 0.000 0.727 316 A CB 1.291 20.283 19.000 -0.014 0.000 1.284 316 A HN 0.666 nan 8.150 nan 0.000 0.415 317 E N 0.341 120.600 120.200 0.099 0.000 2.199 317 E HA 0.561 4.911 4.350 0.000 0.000 0.265 317 E C -1.873 174.771 176.600 0.073 0.000 0.882 317 E CA -0.609 55.843 56.400 0.087 0.000 0.759 317 E CB 2.400 32.118 29.700 0.031 0.000 1.148 317 E HN 0.368 nan 8.360 nan 0.000 0.412 318 L N 2.894 124.178 121.223 0.102 0.000 2.541 318 L HA 0.466 4.806 4.340 0.000 0.000 0.266 318 L C 0.311 177.174 176.870 -0.012 0.000 0.966 318 L CA 0.493 55.321 54.840 -0.021 0.000 0.871 318 L CB 1.202 43.157 42.059 -0.173 0.000 1.232 318 L HN 0.735 nan 8.230 nan 0.000 0.408 319 G N 3.485 112.266 108.800 -0.032 0.000 2.622 319 G HA2 -0.389 3.571 3.960 0.000 0.000 0.307 319 G HA3 -0.389 3.571 3.960 0.000 0.000 0.307 319 G C 0.736 175.643 174.900 0.013 0.000 1.226 319 G CA 0.824 45.913 45.100 -0.019 0.000 0.997 319 G HN 1.510 nan 8.290 nan 0.000 0.551 320 S N -0.704 115.010 115.700 0.024 0.000 2.575 320 S HA 0.348 4.819 4.470 0.000 0.000 0.215 320 S C 0.652 175.283 174.600 0.052 0.000 0.966 320 S CA 0.813 59.029 58.200 0.027 0.000 0.911 320 S CB 0.071 63.284 63.200 0.022 0.000 0.780 320 S HN 1.137 nan 8.310 nan 0.000 0.514 321 Y N 2.325 122.616 120.300 -0.015 0.000 2.309 321 Y HA 0.560 5.110 4.550 0.000 0.000 0.327 321 Y C -0.092 175.832 175.900 0.039 0.000 1.172 321 Y CA -0.246 57.869 58.100 0.026 0.000 1.280 321 Y CB 1.023 39.506 38.460 0.039 0.000 1.234 321 Y HN 0.164 nan 8.280 nan 0.000 0.512 322 S N 4.029 119.192 115.700 -0.896 0.000 2.614 322 S HA 0.813 5.283 4.470 0.000 0.000 0.275 322 S C -0.608 173.540 174.600 -0.754 0.000 1.161 322 S CA 0.264 58.101 58.200 -0.604 0.000 0.969 322 S CB 0.731 63.786 63.200 -0.242 0.000 1.059 322 S HN 1.530 nan 8.310 nan 0.000 0.482 323 G N 3.431 112.020 108.800 -0.351 0.000 2.352 323 G HA2 0.157 4.117 3.960 0.000 0.000 0.283 323 G HA3 0.157 4.117 3.960 0.000 0.000 0.283 323 G C -0.758 174.344 174.900 0.337 0.000 1.308 323 G CA 0.044 45.110 45.100 -0.057 0.000 0.892 323 G HN 1.017 nan 8.290 nan 0.000 0.504 324 N N -0.925 117.913 118.700 0.231 0.000 2.160 324 N HA 0.182 4.922 4.740 0.000 0.000 0.226 324 N C 0.056 175.379 175.510 -0.312 0.000 1.256 324 N CA 0.350 53.429 53.050 0.049 0.000 0.890 324 N CB 1.124 39.599 38.487 -0.019 0.000 1.116 324 N HN 0.683 nan 8.380 nan 0.000 0.517 325 E N 1.108 121.280 120.200 -0.046 0.000 2.227 325 E HA 0.170 4.520 4.350 0.000 0.000 0.282 325 E C -0.924 175.631 176.600 -0.075 0.000 1.015 325 E CA -0.721 55.612 56.400 -0.113 0.000 0.823 325 E CB 0.962 30.681 29.700 0.032 0.000 1.081 325 E HN 0.272 nan 8.360 nan 0.000 0.396 326 L N 6.152 127.226 121.223 -0.248 0.000 2.385 326 L HA 0.182 4.522 4.340 0.000 0.000 0.285 326 L C -0.922 175.993 176.870 0.076 0.000 1.125 326 L CA -0.186 54.604 54.840 -0.083 0.000 0.890 326 L CB -0.473 41.491 42.059 -0.159 0.000 1.251 326 L HN 0.575 nan 8.230 nan 0.000 0.445 327 N N 0.878 119.690 118.700 0.187 0.000 2.761 327 N HA 0.270 5.010 4.740 0.000 0.000 0.283 327 N C 0.069 175.704 175.510 0.209 0.000 1.377 327 N CA -0.837 52.330 53.050 0.195 0.000 0.791 327 N CB 0.498 39.108 38.487 0.204 0.000 1.540 327 N HN 0.123 nan 8.380 nan 0.000 0.539 328 D N -0.732 119.783 120.400 0.192 0.000 2.219 328 D HA -0.076 4.564 4.640 0.000 0.000 0.205 328 D C 0.305 176.683 176.300 0.130 0.000 0.970 328 D CA 0.927 55.034 54.000 0.178 0.000 0.851 328 D CB -0.063 40.833 40.800 0.161 0.000 0.943 328 D HN 0.489 nan 8.370 nan 0.000 0.488 329 D N -0.374 120.126 120.400 0.167 0.000 2.117 329 D HA -0.170 4.470 4.640 0.000 0.000 0.197 329 D C 1.839 178.194 176.300 0.092 0.000 0.987 329 D CA 0.600 54.710 54.000 0.183 0.000 0.829 329 D CB -0.413 40.570 40.800 0.304 0.000 0.961 329 D HN 0.296 nan 8.370 nan 0.000 0.460 330 Y N 1.217 121.416 120.300 -0.168 0.000 2.097 330 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 330 Y C 2.336 178.005 175.900 -0.385 0.000 1.152 330 Y CA 1.262 58.947 58.100 -0.692 0.000 1.136 330 Y CB -0.609 37.403 38.460 -0.747 0.000 0.975 330 Y HN 0.003 nan 8.280 nan 0.000 0.498 331 c N -0.250 118.137 118.600 -0.356 0.000 2.440 331 c HA -0.140 4.430 4.570 0.000 0.000 0.278 331 c C 2.628 176.522 174.090 -0.327 0.000 1.295 331 c CA 1.667 57.728 56.329 -0.448 0.000 1.738 331 c CB -1.429 40.958 42.510 -0.206 0.000 1.987 331 c HN 0.658 nan 8.230 nan 0.000 0.492 332 T N 1.216 115.669 114.554 -0.168 0.000 2.777 332 T HA -0.073 4.277 4.350 0.000 0.000 0.266 332 T C 2.175 176.762 174.700 -0.188 0.000 1.040 332 T CA 1.586 63.623 62.100 -0.106 0.000 1.141 332 T CB -0.383 68.472 68.868 -0.022 0.000 0.868 332 T HN 0.625 nan 8.240 nan 0.000 0.444 333 A N 1.312 123.980 122.820 -0.252 0.000 1.933 333 A HA -0.133 4.187 4.320 0.000 0.000 0.218 333 A C 2.211 179.523 177.584 -0.455 0.000 1.175 333 A CA 1.765 53.636 52.037 -0.277 0.000 0.628 333 A CB -0.563 18.312 19.000 -0.208 0.000 0.814 333 A HN 0.583 nan 8.150 nan 0.000 0.444 334 E N -0.148 119.628 120.200 -0.706 0.000 2.051 334 E HA -0.226 4.124 4.350 0.000 0.000 0.192 334 E C 1.948 178.278 176.600 -0.450 0.000 0.991 334 E CA 1.393 57.300 56.400 -0.822 0.000 0.799 334 E CB -0.157 28.939 29.700 -1.007 0.000 0.748 334 E HN 0.737 nan 8.360 nan 0.000 0.449 335 E N -0.071 119.953 120.200 -0.294 0.000 2.085 335 E HA -0.213 4.137 4.350 0.000 0.000 0.194 335 E C 1.991 178.529 176.600 -0.104 0.000 0.994 335 E CA 0.898 57.217 56.400 -0.135 0.000 0.801 335 E CB -0.118 29.535 29.700 -0.079 0.000 0.743 335 E HN 0.312 nan 8.360 nan 0.000 0.453 336 A N 1.265 124.004 122.820 -0.135 0.000 1.898 336 A HA -0.179 4.141 4.320 0.000 0.000 0.216 336 A C 1.969 179.509 177.584 -0.074 0.000 1.181 336 A CA 1.237 53.221 52.037 -0.090 0.000 0.620 336 A CB -0.100 18.846 19.000 -0.089 0.000 0.819 336 A HN 0.046 nan 8.150 nan 0.000 0.442 337 E N -1.121 118.996 120.200 -0.138 0.000 2.102 337 E HA 0.060 4.410 4.350 0.000 0.000 0.190 337 E C 1.475 178.166 176.600 0.152 0.000 0.971 337 E CA 0.688 57.049 56.400 -0.064 0.000 0.821 337 E CB -0.270 29.306 29.700 -0.205 0.000 0.777 337 E HN 0.597 nan 8.360 nan 0.000 0.460 338 F N 0.086 119.988 119.950 -0.081 0.000 2.656 338 F HA 0.385 4.912 4.527 0.000 0.000 0.291 338 F C 1.365 177.141 175.800 -0.040 0.000 1.122 338 F CA 0.627 58.594 58.000 -0.056 0.000 1.427 338 F CB -0.134 38.826 39.000 -0.067 0.000 1.125 338 F HN -0.020 nan 8.300 nan 0.000 0.583 339 G N -0.739 108.134 108.800 0.122 0.000 2.555 339 G HA2 0.467 4.427 3.960 0.000 0.000 0.686 339 G HA3 0.467 4.427 3.960 0.000 0.000 0.686 339 G C -0.243 174.671 174.900 0.024 0.000 1.275 339 G CA -0.308 44.824 45.100 0.052 0.000 0.871 339 G HN 1.080 nan 8.290 nan 0.000 0.603 340 G N -1.839 106.949 108.800 -0.021 0.000 2.629 340 G HA2 0.503 4.463 3.960 0.000 0.000 0.686 340 G HA3 0.503 4.463 3.960 0.000 0.000 0.686 340 G C 0.495 175.348 174.900 -0.078 0.000 1.232 340 G CA 0.784 45.842 45.100 -0.071 0.000 0.803 340 G HN 2.538 nan 8.290 nan 0.000 0.638 341 S N -1.836 113.784 115.700 -0.132 0.000 2.960 341 S HA 0.375 4.845 4.470 0.000 0.000 0.256 341 S C 1.906 176.465 174.600 -0.067 0.000 1.017 341 S CA 1.098 59.249 58.200 -0.083 0.000 1.144 341 S CB 0.220 63.365 63.200 -0.093 0.000 1.109 341 S HN 2.067 nan 8.310 nan 0.000 0.638 342 S N 1.697 117.350 115.700 -0.079 0.000 2.355 342 S HA -0.031 4.439 4.470 0.000 0.000 0.222 342 S C 1.454 176.110 174.600 0.094 0.000 1.031 342 S CA 0.742 58.949 58.200 0.012 0.000 0.993 342 S CB -1.040 62.239 63.200 0.133 0.000 0.859 342 S HN 0.434 nan 8.310 nan 0.000 0.453 343 F N 3.833 123.775 119.950 -0.013 0.000 2.069 343 F HA -0.174 4.353 4.527 0.000 0.000 0.298 343 F C 2.739 178.538 175.800 -0.002 0.000 1.113 343 F CA 1.862 59.855 58.000 -0.012 0.000 1.214 343 F CB -0.744 38.227 39.000 -0.049 0.000 0.978 343 F HN 0.382 nan 8.300 nan 0.000 0.474 344 S N -0.714 115.010 115.700 0.039 0.000 2.387 344 S HA -0.168 4.303 4.470 0.000 0.000 0.226 344 S C 1.762 176.316 174.600 -0.077 0.000 1.026 344 S CA 1.159 59.328 58.200 -0.051 0.000 0.972 344 S CB -0.745 62.471 63.200 0.027 0.000 0.814 344 S HN 0.396 nan 8.310 nan 0.000 0.477 345 D N 1.913 122.285 120.400 -0.045 0.000 2.149 345 D HA -0.027 4.613 4.640 0.000 0.000 0.198 345 D C 1.498 177.770 176.300 -0.046 0.000 0.990 345 D CA 1.182 55.160 54.000 -0.037 0.000 0.839 345 D CB -0.226 40.560 40.800 -0.023 0.000 0.948 345 D HN 0.330 nan 8.370 nan 0.000 0.460 346 K N -0.952 119.406 120.400 -0.069 0.000 2.458 346 K HA 0.274 4.594 4.320 0.000 0.000 0.194 346 K C 0.956 177.483 176.600 -0.122 0.000 1.024 346 K CA 0.450 56.696 56.287 -0.068 0.000 1.108 346 K CB 0.530 33.011 32.500 -0.031 0.000 0.846 346 K HN 0.160 nan 8.250 nan 0.000 0.518 347 G N -1.067 107.634 108.800 -0.164 0.000 2.179 347 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 347 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 347 G C 0.659 175.422 174.900 -0.229 0.000 0.990 347 G CA -0.009 45.005 45.100 -0.143 0.000 0.646 347 G HN 0.646 nan 8.290 nan 0.000 0.517 348 G N -0.229 108.248 108.800 -0.537 0.000 2.574 348 G HA2 -0.231 3.729 3.960 0.000 0.000 0.282 348 G HA3 -0.231 3.729 3.960 0.000 0.000 0.282 348 G C 1.107 175.789 174.900 -0.363 0.000 1.257 348 G CA 0.537 45.116 45.100 -0.869 0.000 0.956 348 G HN 1.187 nan 8.290 nan 0.000 0.560 349 L N 0.533 121.782 121.223 0.043 0.000 2.291 349 L HA -0.019 4.321 4.340 0.000 0.000 0.214 349 L C 3.251 180.231 176.870 0.184 0.000 1.120 349 L CA 1.804 56.797 54.840 0.255 0.000 0.799 349 L CB -0.721 41.523 42.059 0.309 0.000 0.925 349 L HN 0.704 nan 8.230 nan 0.000 0.446 350 T N -1.133 113.474 114.554 0.089 0.000 2.737 350 T HA -0.250 4.100 4.350 0.000 0.000 0.265 350 T C 1.839 176.566 174.700 0.045 0.000 1.038 350 T CA 1.389 63.527 62.100 0.063 0.000 1.144 350 T CB -0.086 68.802 68.868 0.033 0.000 0.866 350 T HN 0.187 nan 8.240 nan 0.000 0.434 351 Q N 0.176 119.987 119.800 0.018 0.000 2.119 351 Q HA 0.035 4.375 4.340 0.000 0.000 0.201 351 Q C 1.781 177.806 176.000 0.042 0.000 0.972 351 Q CA 1.226 57.034 55.803 0.009 0.000 0.847 351 Q CB -0.627 28.097 28.738 -0.023 0.000 0.903 351 Q HN 0.504 nan 8.270 nan 0.000 0.433 352 F N 0.828 120.772 119.950 -0.010 0.000 2.234 352 F HA -0.058 4.469 4.527 0.000 0.000 0.299 352 F C 1.988 177.823 175.800 0.057 0.000 1.087 352 F CA 1.451 59.480 58.000 0.049 0.000 1.340 352 F CB -0.093 38.984 39.000 0.129 0.000 1.031 352 F HN 0.062 nan 8.300 nan 0.000 0.500 353 K N 0.460 120.907 120.400 0.079 0.000 2.211 353 K HA -0.216 4.104 4.320 0.000 0.000 0.204 353 K C 1.932 178.485 176.600 -0.078 0.000 1.047 353 K CA 1.457 57.760 56.287 0.027 0.000 0.935 353 K CB -0.049 32.499 32.500 0.081 0.000 0.728 353 K HN 0.252 nan 8.250 nan 0.000 0.452 354 K N -0.331 120.011 120.400 -0.096 0.000 2.148 354 K HA -0.102 4.218 4.320 0.000 0.000 0.204 354 K C 2.050 178.545 176.600 -0.175 0.000 1.050 354 K CA 1.068 57.290 56.287 -0.107 0.000 0.942 354 K CB -0.028 32.425 32.500 -0.078 0.000 0.724 354 K HN 0.167 nan 8.250 nan 0.000 0.446 355 A N 1.405 124.036 122.820 -0.315 0.000 1.872 355 A HA -0.126 4.194 4.320 0.000 0.000 0.214 355 A C 2.310 179.681 177.584 -0.355 0.000 1.187 355 A CA 1.948 53.752 52.037 -0.389 0.000 0.614 355 A CB -0.970 17.621 19.000 -0.681 0.000 0.826 355 A HN 0.424 nan 8.150 nan 0.000 0.442 356 T N -1.459 112.856 114.554 -0.397 0.000 2.995 356 T HA -0.082 4.268 4.350 0.000 0.000 0.269 356 T C 1.774 176.368 174.700 -0.176 0.000 1.091 356 T CA 1.595 63.512 62.100 -0.305 0.000 1.128 356 T CB -0.583 68.139 68.868 -0.244 0.000 0.891 356 T HN 0.598 nan 8.240 nan 0.000 0.492 357 S N 0.446 116.072 115.700 -0.124 0.000 2.527 357 S HA 0.382 4.852 4.470 0.000 0.000 0.222 357 S C 1.205 175.766 174.600 -0.065 0.000 0.985 357 S CA -0.163 57.998 58.200 -0.066 0.000 0.921 357 S CB -0.338 62.838 63.200 -0.040 0.000 0.772 357 S HN 0.747 nan 8.310 nan 0.000 0.529 358 G N 0.139 108.882 108.800 -0.095 0.000 2.753 358 G HA2 0.613 4.573 3.960 0.000 0.000 0.285 358 G HA3 0.613 4.573 3.960 0.000 0.000 0.285 358 G C -0.062 174.787 174.900 -0.085 0.000 1.344 358 G CA -0.595 44.459 45.100 -0.078 0.000 1.050 358 G HN 0.444 nan 8.290 nan 0.000 0.532 359 G N -0.975 107.786 108.800 -0.065 0.000 2.415 359 G HA2 0.513 4.473 3.960 0.000 0.000 0.269 359 G HA3 0.513 4.473 3.960 0.000 0.000 0.269 359 G C -0.408 174.457 174.900 -0.058 0.000 1.209 359 G CA -0.359 44.708 45.100 -0.055 0.000 0.835 359 G HN 0.441 nan 8.290 nan 0.000 0.534 360 M N 1.004 120.587 119.600 -0.028 0.000 2.550 360 M HA 0.335 4.815 4.480 0.000 0.000 0.292 360 M C -0.788 175.611 176.300 0.165 0.000 1.221 360 M CA -0.889 54.429 55.300 0.030 0.000 0.873 360 M CB 2.810 35.411 32.600 0.002 0.000 1.727 360 M HN 0.175 nan 8.290 nan 0.000 0.459 361 V N 2.509 122.459 119.914 0.060 0.000 2.481 361 V HA 0.325 4.445 4.120 0.000 0.000 0.286 361 V C -0.515 175.440 176.094 -0.232 0.000 1.042 361 V CA -0.802 61.462 62.300 -0.060 0.000 0.928 361 V CB 1.589 33.217 31.823 -0.325 0.000 0.986 361 V HN 0.628 nan 8.190 nan 0.000 0.462 362 L N 7.085 128.070 121.223 -0.397 0.000 2.319 362 L HA 0.469 4.809 4.340 0.000 0.000 0.280 362 L C -0.289 176.183 176.870 -0.663 0.000 1.099 362 L CA 0.642 54.891 54.840 -0.985 0.000 0.828 362 L CB 1.024 42.503 42.059 -0.967 0.000 1.150 362 L HN 0.450 nan 8.230 nan 0.000 0.442 363 V N 6.506 125.907 119.914 -0.855 0.000 2.495 363 V HA 0.543 4.663 4.120 0.000 0.000 0.298 363 V C 0.030 175.674 176.094 -0.750 0.000 1.031 363 V CA -0.573 61.286 62.300 -0.734 0.000 0.871 363 V CB 1.603 32.759 31.823 -1.112 0.000 0.988 363 V HN 0.796 nan 8.190 nan 0.000 0.432 364 M N 4.257 123.551 119.600 -0.510 0.000 2.326 364 M HA 0.676 5.157 4.480 0.000 0.000 0.306 364 M C -0.469 175.765 176.300 -0.111 0.000 1.054 364 M CA -0.171 54.920 55.300 -0.348 0.000 0.922 364 M CB 2.368 34.734 32.600 -0.389 0.000 1.632 364 M HN 0.852 nan 8.290 nan 0.000 0.436 365 S N 2.730 118.525 115.700 0.159 0.000 2.607 365 S HA 0.886 5.356 4.470 0.000 0.000 0.273 365 S C -1.763 173.072 174.600 0.391 0.000 1.148 365 S CA -0.928 57.397 58.200 0.209 0.000 0.833 365 S CB 2.267 65.600 63.200 0.222 0.000 1.130 365 S HN 0.646 nan 8.310 nan 0.000 0.470 366 L N 2.476 123.916 121.223 0.360 0.000 2.438 366 L HA 0.880 5.220 4.340 0.000 0.000 0.270 366 L C -1.589 175.620 176.870 0.565 0.000 0.972 366 L CA -0.155 54.921 54.840 0.393 0.000 0.831 366 L CB 1.617 43.841 42.059 0.275 0.000 1.273 366 L HN 0.972 nan 8.230 nan 0.000 0.405 367 W N 3.366 124.814 121.300 0.247 0.000 3.137 367 W HA 0.617 5.277 4.660 0.000 0.000 0.324 367 W C -1.702 174.975 176.519 0.262 0.000 1.253 367 W CA -0.878 56.667 57.345 0.334 0.000 1.183 367 W CB 0.872 30.535 29.460 0.337 0.000 1.424 367 W HN 0.648 nan 8.180 nan 0.000 0.566 368 D N 0.071 120.778 120.400 0.513 0.000 2.374 368 D HA 0.366 5.006 4.640 0.000 0.000 0.239 368 D C -1.290 175.276 176.300 0.444 0.000 0.991 368 D CA -0.491 53.647 54.000 0.230 0.000 0.960 368 D CB 1.934 42.916 40.800 0.303 0.000 1.284 368 D HN 0.169 nan 8.370 nan 0.000 0.512 369 D N -0.103 120.425 120.400 0.213 0.000 2.464 369 D HA 0.146 4.786 4.640 0.000 0.000 0.243 369 D C -0.469 176.010 176.300 0.299 0.000 1.104 369 D CA -0.626 53.616 54.000 0.402 0.000 0.883 369 D CB 0.064 41.009 40.800 0.241 0.000 1.050 369 D HN 0.292 nan 8.370 nan 0.000 0.524 370 Y N 2.136 122.630 120.300 0.323 0.000 2.632 370 Y HA -0.035 4.515 4.550 0.000 0.000 0.301 370 Y C 1.265 177.304 175.900 0.231 0.000 1.172 370 Y CA 0.575 58.818 58.100 0.237 0.000 1.328 370 Y CB -0.187 38.404 38.460 0.219 0.000 1.016 370 Y HN 0.555 nan 8.280 nan 0.000 0.529 371 Y N -0.900 119.558 120.300 0.263 0.000 2.353 371 Y HA 0.348 4.898 4.550 0.000 0.000 0.294 371 Y C 1.831 177.819 175.900 0.147 0.000 1.135 371 Y CA 0.920 59.119 58.100 0.164 0.000 1.176 371 Y CB 0.160 38.670 38.460 0.082 0.000 1.124 371 Y HN -0.150 nan 8.280 nan 0.000 0.537 372 A N -0.465 122.543 122.820 0.313 0.000 2.630 372 A HA 0.260 4.580 4.320 0.000 0.000 0.287 372 A C 0.302 177.985 177.584 0.166 0.000 1.040 372 A CA 0.192 52.377 52.037 0.246 0.000 0.971 372 A CB -0.746 18.493 19.000 0.397 0.000 1.241 372 A HN 0.579 nan 8.150 nan 0.000 0.558 373 N N -1.393 117.365 118.700 0.096 0.000 2.708 373 N HA -0.291 4.449 4.740 0.000 0.000 0.251 373 N C 0.482 175.909 175.510 -0.139 0.000 1.123 373 N CA 0.607 53.640 53.050 -0.029 0.000 0.739 373 N CB -0.810 37.653 38.487 -0.039 0.000 1.113 373 N HN 0.595 nan 8.380 nan 0.000 0.561 374 M N -1.525 117.972 119.600 -0.173 0.000 2.856 374 M HA -0.223 4.257 4.480 0.000 0.000 0.189 374 M C 0.669 176.537 176.300 -0.720 0.000 0.612 374 M CA 0.723 55.655 55.300 -0.614 0.000 0.673 374 M CB -1.206 31.015 32.600 -0.632 0.000 2.440 374 M HN 0.388 nan 8.290 nan 0.000 0.437 375 L N -0.738 120.264 121.223 -0.369 0.000 2.141 375 L HA -0.148 4.192 4.340 0.000 0.000 0.209 375 L C 2.250 178.948 176.870 -0.286 0.000 1.094 375 L CA 1.803 56.506 54.840 -0.228 0.000 0.763 375 L CB -0.816 41.279 42.059 0.059 0.000 0.908 375 L HN 0.807 nan 8.230 nan 0.000 0.437 376 W N -0.172 120.869 121.300 -0.432 0.000 2.387 376 W HA -0.183 4.478 4.660 0.000 0.000 0.272 376 W C 1.794 178.200 176.519 -0.190 0.000 1.224 376 W CA 0.408 57.504 57.345 -0.415 0.000 1.210 376 W CB -0.629 28.498 29.460 -0.555 0.000 1.125 376 W HN 0.200 nan 8.180 nan 0.000 0.572 377 L N 2.257 122.932 121.223 -0.914 0.000 2.286 377 L HA 0.062 4.402 4.340 0.000 0.000 0.203 377 L C 1.350 177.938 176.870 -0.469 0.000 1.068 377 L CA 2.466 56.846 54.840 -0.766 0.000 0.811 377 L CB -0.581 40.742 42.059 -1.226 0.000 0.989 377 L HN -0.050 nan 8.230 nan 0.000 0.467 378 D N -2.434 117.686 120.400 -0.466 0.000 2.540 378 D HA 0.236 4.876 4.640 0.000 0.000 0.229 378 D C 0.543 176.666 176.300 -0.295 0.000 1.250 378 D CA 0.171 53.949 54.000 -0.371 0.000 0.817 378 D CB 0.242 40.817 40.800 -0.376 0.000 1.060 378 D HN 0.147 nan 8.370 nan 0.000 0.508 379 S N -1.245 114.323 115.700 -0.220 0.000 3.132 379 S HA 0.647 5.117 4.470 0.000 0.000 0.322 379 S C -1.057 173.514 174.600 -0.047 0.000 1.124 379 S CA -0.528 57.595 58.200 -0.129 0.000 0.906 379 S CB 0.805 63.948 63.200 -0.095 0.000 1.349 379 S HN 0.021 nan 8.310 nan 0.000 0.686 380 T N 1.805 116.363 114.554 0.007 0.000 2.767 380 T HA 0.566 4.916 4.350 0.000 0.000 0.288 380 T C -1.651 173.124 174.700 0.124 0.000 0.963 380 T CA 0.099 62.225 62.100 0.043 0.000 1.019 380 T CB 0.445 69.322 68.868 0.015 0.000 0.923 380 T HN 0.439 nan 8.240 nan 0.000 0.468 381 Y N 3.838 124.130 120.300 -0.013 0.000 2.441 381 Y HA 0.416 4.966 4.550 0.000 0.000 0.334 381 Y C -2.754 173.158 175.900 0.020 0.000 1.061 381 Y CA -2.429 55.686 58.100 0.025 0.000 1.032 381 Y CB 1.702 40.211 38.460 0.081 0.000 1.266 381 Y HN 0.456 nan 8.280 nan 0.000 0.441 382 P HA 0.034 nan 4.420 nan 0.000 0.268 382 P C 0.636 177.788 177.300 -0.247 0.000 1.208 382 P CA 0.466 63.163 63.100 -0.671 0.000 0.777 382 P CB 0.726 32.147 31.700 -0.467 0.000 0.875 383 T N -2.410 112.045 114.554 -0.165 0.000 3.035 383 T HA -0.119 4.231 4.350 0.000 0.000 0.268 383 T C 1.175 175.843 174.700 -0.054 0.000 1.109 383 T CA 0.825 62.893 62.100 -0.053 0.000 1.119 383 T CB -0.813 68.046 68.868 -0.015 0.000 0.900 383 T HN 0.451 nan 8.240 nan 0.000 0.503 384 N N 1.124 119.778 118.700 -0.076 0.000 2.494 384 N HA -0.044 4.696 4.740 0.000 0.000 0.182 384 N C 0.231 175.712 175.510 -0.049 0.000 1.076 384 N CA 0.246 53.263 53.050 -0.055 0.000 0.908 384 N CB -0.152 38.302 38.487 -0.055 0.000 0.967 384 N HN 0.383 nan 8.380 nan 0.000 0.449 385 E N 0.802 120.967 120.200 -0.059 0.000 2.369 385 E HA 0.178 4.528 4.350 0.000 0.000 0.255 385 E C 0.457 177.038 176.600 -0.031 0.000 1.172 385 E CA -0.015 56.357 56.400 -0.047 0.000 0.932 385 E CB 1.078 30.742 29.700 -0.059 0.000 1.040 385 E HN 0.421 nan 8.360 nan 0.000 0.454 386 T N -3.413 111.126 114.554 -0.025 0.000 2.883 386 T HA 0.224 4.574 4.350 0.000 0.000 0.284 386 T C 1.138 175.828 174.700 -0.016 0.000 1.041 386 T CA -0.139 61.951 62.100 -0.015 0.000 1.007 386 T CB 0.901 69.762 68.868 -0.011 0.000 1.220 386 T HN 0.300 nan 8.240 nan 0.000 0.552 387 S N 0.142 115.839 115.700 -0.006 0.000 2.469 387 S HA -0.098 4.372 4.470 0.000 0.000 0.238 387 S C 1.920 176.514 174.600 -0.010 0.000 0.998 387 S CA 1.137 59.334 58.200 -0.005 0.000 0.957 387 S CB -1.119 62.086 63.200 0.007 0.000 0.764 387 S HN 0.627 nan 8.310 nan 0.000 0.514 388 S N 1.346 117.040 115.700 -0.009 0.000 2.419 388 S HA -0.004 4.466 4.470 0.000 0.000 0.233 388 S C 0.818 175.413 174.600 -0.009 0.000 1.016 388 S CA 0.873 59.069 58.200 -0.006 0.000 0.974 388 S CB -0.479 62.718 63.200 -0.005 0.000 0.786 388 S HN 0.644 nan 8.310 nan 0.000 0.492 389 T N 4.297 118.837 114.554 -0.023 0.000 2.737 389 T HA 0.268 4.618 4.350 0.000 0.000 0.296 389 T C -2.640 172.025 174.700 -0.059 0.000 0.922 389 T CA -1.231 60.850 62.100 -0.032 0.000 1.079 389 T CB 0.950 69.792 68.868 -0.043 0.000 0.892 389 T HN 0.005 nan 8.240 nan 0.000 0.514 390 P HA 0.178 nan 4.420 nan 0.000 0.261 390 P C 1.083 178.149 177.300 -0.390 0.000 1.183 390 P CA 0.851 63.938 63.100 -0.023 0.000 0.761 390 P CB 0.272 32.089 31.700 0.195 0.000 0.785 391 G N 3.184 111.539 108.800 -0.743 0.000 2.179 391 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 391 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 391 G C 1.185 175.736 174.900 -0.582 0.000 0.977 391 G CA 0.405 44.644 45.100 -1.435 0.000 0.641 391 G HN 0.642 nan 8.290 nan 0.000 0.533 392 A N -0.471 122.169 122.820 -0.301 0.000 1.933 392 A HA 0.412 4.732 4.320 0.000 0.000 0.218 392 A C 1.457 179.005 177.584 -0.060 0.000 1.175 392 A CA 1.815 53.774 52.037 -0.130 0.000 0.628 392 A CB -0.070 18.881 19.000 -0.081 0.000 0.814 392 A HN 1.128 nan 8.150 nan 0.000 0.444 393 V N 0.898 120.784 119.914 -0.045 0.000 2.389 393 V HA 0.209 4.329 4.120 0.000 0.000 0.264 393 V C 0.920 177.060 176.094 0.077 0.000 1.049 393 V CA -0.075 62.249 62.300 0.040 0.000 0.932 393 V CB 0.589 32.479 31.823 0.110 0.000 1.011 393 V HN 0.519 nan 8.190 nan 0.000 0.475 394 R N 2.766 123.275 120.500 0.016 0.000 2.265 394 R HA 0.472 4.812 4.340 0.000 0.000 0.194 394 R C 0.882 177.058 176.300 -0.206 0.000 0.931 394 R CA 0.551 56.646 56.100 -0.009 0.000 1.032 394 R CB 0.647 30.919 30.300 -0.046 0.000 0.980 394 R HN 0.813 nan 8.270 nan 0.000 0.497 395 G N -1.290 107.257 108.800 -0.423 0.000 2.550 395 G HA2 0.211 4.171 3.960 0.000 0.000 0.293 395 G HA3 0.211 4.171 3.960 0.000 0.000 0.293 395 G C -0.376 174.165 174.900 -0.597 0.000 1.402 395 G CA -0.174 44.368 45.100 -0.929 0.000 0.784 395 G HN -0.039 nan 8.290 nan 0.000 0.482 396 S N -1.629 113.757 115.700 -0.523 0.000 2.575 396 S HA 0.141 4.611 4.470 0.000 0.000 0.215 396 S C 0.890 175.415 174.600 -0.126 0.000 0.966 396 S CA -0.036 58.060 58.200 -0.174 0.000 0.911 396 S CB -0.610 62.568 63.200 -0.037 0.000 0.780 396 S HN 0.687 nan 8.310 nan 0.000 0.514 397 c N 2.841 121.336 118.600 -0.175 0.000 2.662 397 c HA 0.503 5.073 4.570 0.000 0.000 0.420 397 c C 1.333 175.367 174.090 -0.095 0.000 1.314 397 c CA -0.509 55.738 56.329 -0.136 0.000 1.963 397 c CB -0.084 42.323 42.510 -0.172 0.000 2.686 397 c HN 0.640 nan 8.230 nan 0.000 0.609 398 S N 1.436 117.094 115.700 -0.071 0.000 2.563 398 S HA 0.025 4.496 4.470 0.000 0.000 0.284 398 S C 1.535 176.106 174.600 -0.049 0.000 1.331 398 S CA 0.322 58.493 58.200 -0.049 0.000 1.047 398 S CB 0.583 63.758 63.200 -0.041 0.000 0.859 398 S HN 0.963 nan 8.310 nan 0.000 0.514 399 T N 1.041 115.577 114.554 -0.029 0.000 3.025 399 T HA -0.088 4.262 4.350 0.000 0.000 0.270 399 T C 1.605 176.294 174.700 -0.017 0.000 1.126 399 T CA 1.119 63.210 62.100 -0.014 0.000 1.105 399 T CB -0.590 68.276 68.868 -0.002 0.000 0.884 399 T HN 0.678 nan 8.240 nan 0.000 0.522 400 S N 1.065 116.749 115.700 -0.027 0.000 2.593 400 S HA 0.179 4.649 4.470 0.000 0.000 0.217 400 S C 1.034 175.609 174.600 -0.042 0.000 0.966 400 S CA -0.213 57.969 58.200 -0.029 0.000 0.914 400 S CB -0.497 62.688 63.200 -0.026 0.000 0.776 400 S HN 0.718 nan 8.310 nan 0.000 0.523 401 S N 0.257 115.923 115.700 -0.057 0.000 2.632 401 S HA 0.617 5.087 4.470 0.000 0.000 0.267 401 S C 1.216 175.762 174.600 -0.091 0.000 1.276 401 S CA 0.065 58.218 58.200 -0.077 0.000 0.998 401 S CB 0.510 63.650 63.200 -0.100 0.000 0.953 401 S HN 1.464 nan 8.310 nan 0.000 0.547 402 G N -0.461 108.278 108.800 -0.102 0.000 2.143 402 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 402 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 402 G C 0.018 174.854 174.900 -0.105 0.000 0.981 402 G CA -0.091 44.935 45.100 -0.122 0.000 0.665 402 G HN 1.205 nan 8.290 nan 0.000 0.528 403 V N 1.286 121.149 119.914 -0.085 0.000 2.458 403 V HA 0.090 4.210 4.120 0.000 0.000 0.287 403 V C 0.084 176.106 176.094 -0.120 0.000 1.009 403 V CA 0.073 62.314 62.300 -0.097 0.000 1.091 403 V CB 1.075 32.860 31.823 -0.063 0.000 0.960 403 V HN 0.137 nan 8.190 nan 0.000 0.476 404 P HA -0.203 nan 4.420 nan 0.000 0.215 404 P C 1.585 178.832 177.300 -0.088 0.000 1.157 404 P CA 1.960 64.894 63.100 -0.278 0.000 0.874 404 P CB 0.175 31.249 31.700 -1.044 0.000 0.790 405 A N -0.540 122.232 122.820 -0.080 0.000 1.978 405 A HA -0.280 4.040 4.320 0.000 0.000 0.220 405 A C 2.387 179.981 177.584 0.015 0.000 1.170 405 A CA 1.892 53.934 52.037 0.008 0.000 0.636 405 A CB -1.372 17.640 19.000 0.021 0.000 0.810 405 A HN 0.228 nan 8.150 nan 0.000 0.448 406 Q N -0.784 119.016 119.800 0.001 0.000 2.049 406 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 406 Q C 1.986 178.010 176.000 0.040 0.000 0.971 406 Q CA 1.650 57.459 55.803 0.011 0.000 0.833 406 Q CB -0.232 28.502 28.738 -0.008 0.000 0.896 406 Q HN 0.376 nan 8.270 nan 0.000 0.434 407 V N 0.834 120.784 119.914 0.061 0.000 2.515 407 V HA -0.222 3.898 4.120 0.000 0.000 0.250 407 V C 1.575 177.847 176.094 0.298 0.000 1.058 407 V CA 2.061 64.441 62.300 0.133 0.000 1.064 407 V CB -0.235 31.637 31.823 0.083 0.000 0.675 407 V HN 0.424 nan 8.190 nan 0.000 0.461 408 E N -0.372 119.968 120.200 0.234 0.000 2.106 408 E HA -0.189 4.161 4.350 0.000 0.000 0.192 408 E C 2.351 178.977 176.600 0.044 0.000 0.984 408 E CA 1.469 57.910 56.400 0.069 0.000 0.806 408 E CB -0.244 29.419 29.700 -0.063 0.000 0.750 408 E HN 0.614 nan 8.360 nan 0.000 0.458 409 S N 0.301 116.030 115.700 0.049 0.000 2.371 409 S HA -0.161 4.309 4.470 0.000 0.000 0.224 409 S C 1.924 176.551 174.600 0.044 0.000 1.029 409 S CA 1.173 59.392 58.200 0.033 0.000 0.978 409 S CB 0.047 63.261 63.200 0.023 0.000 0.833 409 S HN 0.198 nan 8.310 nan 0.000 0.466 410 Q N -0.132 119.703 119.800 0.059 0.000 2.250 410 Q HA 0.223 4.563 4.340 0.000 0.000 0.200 410 Q C 0.488 176.526 176.000 0.065 0.000 0.941 410 Q CA 0.739 56.571 55.803 0.048 0.000 0.872 410 Q CB 0.292 29.048 28.738 0.030 0.000 0.965 410 Q HN 0.373 nan 8.270 nan 0.000 0.480 411 S N 0.995 116.767 115.700 0.120 0.000 2.558 411 S HA 0.163 4.633 4.470 0.000 0.000 0.238 411 S C -2.050 172.712 174.600 0.270 0.000 1.183 411 S CA -0.723 57.562 58.200 0.143 0.000 1.185 411 S CB 0.794 64.046 63.200 0.086 0.000 1.003 411 S HN 0.198 nan 8.310 nan 0.000 0.478 412 P HA -0.052 nan 4.420 nan 0.000 0.220 412 P C 0.519 177.929 177.300 0.183 0.000 1.148 412 P CA 1.058 64.253 63.100 0.158 0.000 0.803 412 P CB 0.069 31.799 31.700 0.050 0.000 0.782 413 N N -0.206 118.579 118.700 0.141 0.000 2.336 413 N HA 0.121 4.862 4.740 0.000 0.000 0.189 413 N C 0.809 176.386 175.510 0.111 0.000 1.113 413 N CA 0.008 53.123 53.050 0.108 0.000 0.858 413 N CB -0.151 38.374 38.487 0.063 0.000 0.970 413 N HN 0.110 nan 8.380 nan 0.000 0.471 414 A N 1.870 124.777 122.820 0.145 0.000 2.547 414 A HA 0.217 4.537 4.320 0.000 0.000 0.233 414 A C 0.665 178.305 177.584 0.093 0.000 1.067 414 A CA 0.404 52.480 52.037 0.065 0.000 0.763 414 A CB 0.095 19.065 19.000 -0.050 0.000 1.007 414 A HN 0.426 nan 8.150 nan 0.000 0.506 415 K N -0.638 119.775 120.400 0.022 0.000 2.597 415 K HA 0.674 4.994 4.320 0.000 0.000 0.282 415 K C -1.825 174.756 176.600 -0.031 0.000 0.975 415 K CA -0.871 55.435 56.287 0.031 0.000 0.867 415 K CB 1.609 34.133 32.500 0.041 0.000 1.465 415 K HN 0.774 nan 8.250 nan 0.000 0.417 416 V N 0.766 120.648 119.914 -0.052 0.000 2.735 416 V HA 0.631 4.751 4.120 0.000 0.000 0.310 416 V C -1.503 174.461 176.094 -0.217 0.000 1.061 416 V CA -0.158 62.035 62.300 -0.178 0.000 0.913 416 V CB 2.277 33.940 31.823 -0.268 0.000 1.005 416 V HN 0.916 nan 8.190 nan 0.000 0.428 417 T N 7.071 121.460 114.554 -0.276 0.000 2.840 417 T HA 0.607 4.957 4.350 0.000 0.000 0.287 417 T C -1.049 173.511 174.700 -0.233 0.000 0.991 417 T CA 0.028 62.025 62.100 -0.171 0.000 0.964 417 T CB 0.696 69.533 68.868 -0.051 0.000 0.954 417 T HN 0.387 nan 8.240 nan 0.000 0.438 418 F N 2.503 122.503 119.950 0.084 0.000 2.443 418 F HA 0.720 5.247 4.527 0.000 0.000 0.335 418 F C 0.921 176.776 175.800 0.092 0.000 1.104 418 F CA -0.548 57.511 58.000 0.098 0.000 1.013 418 F CB 1.792 40.806 39.000 0.023 0.000 1.136 418 F HN 0.621 nan 8.300 nan 0.000 0.470 419 S N 1.026 116.916 115.700 0.318 0.000 2.615 419 S HA 0.452 4.922 4.470 0.000 0.000 0.269 419 S C -0.612 174.097 174.600 0.182 0.000 1.161 419 S CA -1.093 57.228 58.200 0.200 0.000 0.817 419 S CB 1.440 64.720 63.200 0.133 0.000 1.131 419 S HN 0.674 nan 8.310 nan 0.000 0.467 420 N N 0.059 118.841 118.700 0.137 0.000 2.714 420 N HA -0.150 4.590 4.740 0.000 0.000 0.253 420 N C -0.730 174.840 175.510 0.100 0.000 1.024 420 N CA 0.648 53.764 53.050 0.109 0.000 0.726 420 N CB -1.638 36.893 38.487 0.074 0.000 0.908 420 N HN 0.717 nan 8.380 nan 0.000 0.542 421 I N 0.491 121.131 120.570 0.116 0.000 2.668 421 I HA -0.055 4.115 4.170 0.000 0.000 0.285 421 I C 0.770 176.925 176.117 0.063 0.000 1.168 421 I CA 0.707 62.009 61.300 0.003 0.000 1.424 421 I CB 0.342 38.350 38.000 0.014 0.000 1.377 421 I HN 0.103 nan 8.210 nan 0.000 0.560 422 K N 6.866 127.216 120.400 -0.083 0.000 2.468 422 K HA 0.572 4.892 4.320 0.000 0.000 0.252 422 K C -1.289 175.367 176.600 0.093 0.000 0.932 422 K CA -0.724 55.617 56.287 0.090 0.000 0.794 422 K CB 2.820 35.350 32.500 0.051 0.000 1.241 422 K HN 0.356 nan 8.250 nan 0.000 0.428 423 F N 0.714 120.768 119.950 0.174 0.000 2.581 423 F HA 0.718 5.246 4.527 0.000 0.000 0.311 423 F C -0.453 175.511 175.800 0.273 0.000 1.113 423 F CA -0.023 58.127 58.000 0.250 0.000 0.935 423 F CB 2.117 41.408 39.000 0.485 0.000 1.232 423 F HN 0.682 nan 8.300 nan 0.000 0.445 424 G N 3.932 112.357 108.800 -0.625 0.000 2.340 424 G HA2 0.392 4.352 3.960 0.000 0.000 0.299 424 G HA3 0.392 4.352 3.960 0.000 0.000 0.299 424 G C -3.424 171.242 174.900 -0.390 0.000 1.291 424 G CA -1.048 43.752 45.100 -0.499 0.000 0.841 424 G HN 0.400 nan 8.290 nan 0.000 0.500 425 P HA 0.217 nan 4.420 nan 0.000 0.266 425 P C 0.420 177.690 177.300 -0.051 0.000 1.193 425 P CA -0.043 62.996 63.100 -0.102 0.000 0.770 425 P CB 0.381 32.051 31.700 -0.050 0.000 0.836 426 I N 1.807 122.372 120.570 -0.008 0.000 2.906 426 I HA -0.085 4.085 4.170 0.000 0.000 0.302 426 I C 1.718 177.850 176.117 0.025 0.000 1.220 426 I CA 1.706 63.023 61.300 0.029 0.000 1.441 426 I CB -0.679 37.348 38.000 0.045 0.000 1.336 426 I HN 0.766 nan 8.210 nan 0.000 0.565 427 G N 3.781 112.608 108.800 0.046 0.000 2.176 427 G HA2 -0.323 3.637 3.960 0.000 0.000 0.253 427 G HA3 -0.323 3.637 3.960 0.000 0.000 0.253 427 G C 0.890 175.808 174.900 0.030 0.000 0.979 427 G CA 0.574 45.697 45.100 0.038 0.000 0.641 427 G HN 0.759 nan 8.290 nan 0.000 0.530 428 S N -0.523 115.190 115.700 0.022 0.000 2.497 428 S HA 0.121 4.591 4.470 0.000 0.000 0.218 428 S C 2.124 176.738 174.600 0.023 0.000 1.023 428 S CA 1.573 59.780 58.200 0.011 0.000 0.913 428 S CB -0.131 63.063 63.200 -0.010 0.000 0.800 428 S HN 1.277 nan 8.310 nan 0.000 0.505 429 T N -1.708 112.867 114.554 0.035 0.000 3.113 429 T HA 0.248 4.598 4.350 0.000 0.000 0.256 429 T C 1.670 176.398 174.700 0.046 0.000 1.131 429 T CA 0.720 62.842 62.100 0.037 0.000 1.074 429 T CB -0.354 68.529 68.868 0.025 0.000 0.944 429 T HN 0.409 nan 8.240 nan 0.000 0.516 430 G N 1.243 110.081 108.800 0.063 0.000 2.985 430 G HA2 0.104 4.064 3.960 0.000 0.000 0.209 430 G HA3 0.104 4.064 3.960 0.000 0.000 0.209 430 G C 0.540 175.462 174.900 0.036 0.000 1.165 430 G CA -0.505 44.633 45.100 0.062 0.000 0.776 430 G HN 0.391 nan 8.290 nan 0.000 0.541 431 N N 1.023 119.740 118.700 0.028 0.000 2.445 431 N HA 0.272 5.012 4.740 0.000 0.000 0.264 431 N C -2.694 172.827 175.510 0.018 0.000 1.227 431 N CA -1.425 51.636 53.050 0.018 0.000 0.963 431 N CB 0.664 39.160 38.487 0.013 0.000 1.188 431 N HN -0.110 nan 8.380 nan 0.000 0.491 432 P HA 0.052 nan 4.420 nan 0.000 0.265 432 P C -0.374 176.934 177.300 0.013 0.000 1.193 432 P CA 0.296 63.404 63.100 0.012 0.000 0.765 432 P CB 0.409 32.114 31.700 0.007 0.000 0.823 433 S N 1.464 117.174 115.700 0.016 0.000 2.560 433 S HA 0.375 4.845 4.470 0.000 0.000 0.284 433 S C 0.943 175.545 174.600 0.004 0.000 1.327 433 S CA 0.082 58.290 58.200 0.014 0.000 1.055 433 S CB 0.271 63.483 63.200 0.021 0.000 0.868 433 S HN 0.607 nan 8.310 nan 0.000 0.506 434 G N 0.000 108.797 108.800 -0.005 0.000 5.446 434 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 434 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 434 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925