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 2ffi_1_B DATA FIRST_RESID 10 DATA SEQUENCE LHLTAIDSHA HVFSRGLNLA SQRRYAPNYD APLGDYLGQL RAHGFSHGVL DATA SEQUENCE VQPSFLGTDN RYLLSALQTV PGQLRGVVXL ERDVEQATLA EXARLGVRGV DATA SEQUENCE RLNLXGQDXP DLTGAQWRPL LERIGEQGWH VELHRQVADI PVLVRALQPY DATA SEQUENCE GLDIVIDHFG RPDARRGLGQ PGFAELLTLS GRGKVWVKVS GIYRLQGSPE DATA SEQUENCE ENLAFARQAL CALEAHYGAE RLXWGSDWPH TQHESEVSFG SAVEQFEALG DATA SEQUENCE CSAQLRQALL LDTARALFGF ELE 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.884 176.870 0.024 0.000 1.165 10 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 10 L CB 0.000 42.013 42.059 -0.076 0.000 0.961 11 H N 3.108 122.197 119.070 0.031 0.000 3.187 11 H HA 0.121 4.677 4.556 -0.001 0.000 0.286 11 H C -0.167 175.215 175.328 0.090 0.000 0.944 11 H CA 0.473 56.549 56.048 0.047 0.000 1.429 11 H CB 0.420 30.183 29.762 0.002 0.000 1.483 11 H HN 0.212 nan 8.280 nan 0.000 0.555 12 L N 4.961 126.319 121.223 0.225 0.000 2.574 12 L HA -0.038 4.302 4.340 -0.001 0.000 0.281 12 L C 1.462 178.393 176.870 0.102 0.000 1.212 12 L CA 0.511 55.459 54.840 0.179 0.000 1.082 12 L CB 0.015 42.083 42.059 0.015 0.000 1.362 12 L HN 0.592 nan 8.230 nan 0.000 0.451 13 T N 2.395 116.997 114.554 0.080 0.000 2.983 13 T HA 0.524 4.874 4.350 -0.001 0.000 0.250 13 T C 0.426 175.098 174.700 -0.046 0.000 1.037 13 T CA 0.568 62.666 62.100 -0.004 0.000 1.142 13 T CB 0.180 69.019 68.868 -0.049 0.000 0.876 13 T HN 0.668 nan 8.240 nan 0.000 0.455 14 A N 0.184 122.984 122.820 -0.033 0.000 2.594 14 A HA 0.658 4.977 4.320 -0.001 0.000 0.296 14 A C -1.714 175.932 177.584 0.103 0.000 1.061 14 A CA -0.754 51.269 52.037 -0.024 0.000 0.689 14 A CB 0.927 19.787 19.000 -0.234 0.000 1.280 14 A HN 0.372 nan 8.150 nan 0.000 0.406 15 I N 1.839 122.491 120.570 0.136 0.000 2.389 15 I HA 0.303 4.472 4.170 -0.001 0.000 0.288 15 I C -0.831 175.431 176.117 0.242 0.000 0.999 15 I CA -0.513 60.837 61.300 0.082 0.000 1.129 15 I CB 1.894 39.806 38.000 -0.147 0.000 1.288 15 I HN 0.677 nan 8.210 nan 0.000 0.444 16 D N 5.834 126.355 120.400 0.202 0.000 2.339 16 D HA 0.184 4.823 4.640 -0.001 0.000 0.241 16 D C -0.171 176.113 176.300 -0.027 0.000 1.183 16 D CA -0.133 53.937 54.000 0.118 0.000 0.859 16 D CB 0.989 41.843 40.800 0.091 0.000 1.067 16 D HN 0.510 nan 8.370 nan 0.000 0.484 17 S N 3.782 119.428 115.700 -0.091 0.000 2.541 17 S HA 0.412 4.882 4.470 -0.001 0.000 0.283 17 S C -0.140 174.372 174.600 -0.146 0.000 1.196 17 S CA -0.555 57.538 58.200 -0.179 0.000 1.062 17 S CB 0.807 63.963 63.200 -0.073 0.000 1.009 17 S HN 0.677 nan 8.310 nan 0.000 0.502 18 H N 0.295 119.195 119.070 -0.283 0.000 4.024 18 H HA -0.039 4.517 4.556 -0.001 0.000 0.307 18 H C -0.609 174.482 175.328 -0.395 0.000 0.778 18 H CA 0.949 56.807 56.048 -0.316 0.000 0.888 18 H CB -1.167 28.423 29.762 -0.287 0.000 1.321 18 H HN 1.593 nan 8.280 nan 0.000 0.330 19 A N 5.646 128.146 122.820 -0.533 0.000 2.583 19 A HA 0.575 4.894 4.320 -0.001 0.000 0.292 19 A C -1.533 175.627 177.584 -0.706 0.000 1.045 19 A CA -0.718 51.002 52.037 -0.527 0.000 0.672 19 A CB 1.627 20.337 19.000 -0.485 0.000 1.283 19 A HN 0.589 nan 8.150 nan 0.000 0.419 20 H N -0.281 118.747 119.070 -0.070 0.000 2.679 20 H HA 0.760 5.316 4.556 -0.001 0.000 0.367 20 H C -0.622 174.729 175.328 0.039 0.000 1.162 20 H CA -0.195 55.865 56.048 0.021 0.000 1.181 20 H CB 1.902 31.779 29.762 0.191 0.000 1.693 20 H HN 1.263 nan 8.280 nan 0.000 0.538 21 V N -0.213 119.854 119.914 0.255 0.000 2.971 21 V HA 0.820 4.940 4.120 -0.001 0.000 0.309 21 V C -1.354 174.924 176.094 0.308 0.000 1.130 21 V CA -1.042 61.369 62.300 0.185 0.000 0.964 21 V CB 1.927 33.949 31.823 0.332 0.000 1.029 21 V HN 0.744 nan 8.190 nan 0.000 0.427 22 F N 0.235 120.262 119.950 0.129 0.000 2.704 22 F HA 0.759 5.286 4.527 -0.001 0.000 0.312 22 F C -0.682 174.903 175.800 -0.357 0.000 1.108 22 F CA -0.740 57.052 58.000 -0.346 0.000 1.005 22 F CB 0.845 39.837 39.000 -0.014 0.000 1.277 22 F HN 0.669 nan 8.300 nan 0.000 0.445 23 S N 1.849 117.264 115.700 -0.475 0.000 2.525 23 S HA 0.357 4.826 4.470 -0.001 0.000 0.278 23 S C 1.129 175.721 174.600 -0.013 0.000 1.234 23 S CA -0.470 57.636 58.200 -0.157 0.000 1.058 23 S CB 1.242 64.370 63.200 -0.120 0.000 0.983 23 S HN 0.951 nan 8.310 nan 0.000 0.495 24 R N 3.405 123.924 120.500 0.032 0.000 2.115 24 R HA -0.035 4.304 4.340 -0.001 0.000 0.230 24 R C 1.957 178.261 176.300 0.007 0.000 1.111 24 R CA 1.774 57.886 56.100 0.020 0.000 0.976 24 R CB -0.915 29.405 30.300 0.034 0.000 0.870 24 R HN 0.783 nan 8.270 nan 0.000 0.445 25 G N 0.981 109.793 108.800 0.020 0.000 2.422 25 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 25 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 25 G C 1.241 176.150 174.900 0.015 0.000 1.140 25 G CA 0.461 45.575 45.100 0.023 0.000 0.775 25 G HN 0.322 nan 8.290 nan 0.000 0.545 26 L N 0.925 122.150 121.223 0.003 0.000 2.179 26 L HA 0.206 4.546 4.340 -0.001 0.000 0.208 26 L C 1.755 178.623 176.870 -0.004 0.000 1.096 26 L CA 1.235 56.075 54.840 0.000 0.000 0.779 26 L CB -0.533 41.504 42.059 -0.038 0.000 0.922 26 L HN 0.037 nan 8.230 nan 0.000 0.443 27 N N -0.559 118.132 118.700 -0.015 0.000 2.550 27 N HA -0.031 4.708 4.740 -0.001 0.000 0.186 27 N C 1.594 177.079 175.510 -0.041 0.000 1.110 27 N CA 0.931 53.962 53.050 -0.032 0.000 0.912 27 N CB 0.150 38.583 38.487 -0.090 0.000 0.968 27 N HN 0.416 nan 8.380 nan 0.000 0.448 28 L N -0.623 120.586 121.223 -0.023 0.000 2.500 28 L HA 0.272 4.611 4.340 -0.001 0.000 0.219 28 L C 2.065 178.931 176.870 -0.006 0.000 1.057 28 L CA 0.177 55.005 54.840 -0.019 0.000 0.854 28 L CB 0.004 42.054 42.059 -0.014 0.000 1.078 28 L HN -0.013 nan 8.230 nan 0.000 0.480 29 A N 0.008 122.830 122.820 0.004 0.000 1.930 29 A HA -0.126 4.194 4.320 -0.001 0.000 0.215 29 A C 2.314 179.904 177.584 0.011 0.000 1.176 29 A CA 1.584 53.627 52.037 0.011 0.000 0.632 29 A CB -0.364 18.648 19.000 0.020 0.000 0.819 29 A HN 0.421 nan 8.150 nan 0.000 0.445 30 S N -1.379 114.328 115.700 0.012 0.000 2.548 30 S HA 0.173 4.642 4.470 -0.001 0.000 0.215 30 S C 0.335 174.941 174.600 0.009 0.000 0.976 30 S CA 0.360 58.568 58.200 0.014 0.000 0.908 30 S CB -0.346 62.866 63.200 0.020 0.000 0.781 30 S HN 0.545 nan 8.310 nan 0.000 0.519 31 Q N 0.267 120.067 119.800 0.000 0.000 2.449 31 Q HA -0.122 4.218 4.340 -0.001 0.000 0.300 31 Q C -0.650 175.350 176.000 -0.000 0.000 1.317 31 Q CA 0.354 56.154 55.803 -0.005 0.000 0.836 31 Q CB -0.423 28.313 28.738 -0.002 0.000 0.935 31 Q HN 0.509 nan 8.270 nan 0.000 0.305 32 R N 0.670 121.160 120.500 -0.016 0.000 2.888 32 R HA 0.627 4.967 4.340 -0.001 0.000 0.266 32 R C 0.485 176.760 176.300 -0.043 0.000 1.020 32 R CA -0.573 55.524 56.100 -0.005 0.000 0.963 32 R CB 1.162 31.460 30.300 -0.002 0.000 1.197 32 R HN 0.448 nan 8.270 nan 0.000 0.481 33 R N -0.358 120.135 120.500 -0.010 0.000 2.612 33 R HA 0.237 4.577 4.340 -0.001 0.000 0.260 33 R C 0.593 176.832 176.300 -0.102 0.000 0.943 33 R CA 0.083 56.141 56.100 -0.069 0.000 1.036 33 R CB 0.231 30.490 30.300 -0.067 0.000 1.520 33 R HN 0.570 nan 8.270 nan 0.000 0.563 34 Y N 0.549 120.758 120.300 -0.151 0.000 2.059 34 Y HA -0.180 4.369 4.550 -0.001 0.000 0.244 34 Y C 1.566 177.329 175.900 -0.229 0.000 1.072 34 Y CA 1.962 59.975 58.100 -0.145 0.000 1.055 34 Y CB 0.094 38.507 38.460 -0.078 0.000 0.971 34 Y HN 0.088 nan 8.280 nan 0.000 0.487 35 A N 0.003 122.707 122.820 -0.194 0.000 2.911 35 A HA 0.329 4.649 4.320 -0.001 0.000 0.304 35 A C -2.535 174.594 177.584 -0.759 0.000 1.144 35 A CA -0.749 51.072 52.037 -0.360 0.000 0.988 35 A CB -0.601 18.276 19.000 -0.206 0.000 1.141 35 A HN 0.191 nan 8.150 nan 0.000 0.552 36 P HA 0.366 nan 4.420 nan 0.000 0.304 36 P C -0.576 176.458 177.300 -0.444 0.000 1.406 36 P CA -0.307 62.304 63.100 -0.815 0.000 0.948 36 P CB 1.940 33.159 31.700 -0.801 0.000 0.972 37 N N 2.511 120.956 118.700 -0.426 0.000 2.496 37 N HA -0.029 4.710 4.740 -0.001 0.000 0.262 37 N C -0.135 175.320 175.510 -0.091 0.000 0.981 37 N CA 0.063 52.999 53.050 -0.191 0.000 0.903 37 N CB 0.316 38.757 38.487 -0.076 0.000 1.737 37 N HN 0.324 nan 8.380 nan 0.000 0.715 38 Y N 1.043 121.357 120.300 0.024 0.000 2.344 38 Y HA 0.634 5.184 4.550 -0.001 0.000 0.330 38 Y C -0.313 175.635 175.900 0.081 0.000 1.330 38 Y CA -0.896 57.228 58.100 0.041 0.000 1.479 38 Y CB 0.093 38.566 38.460 0.022 0.000 1.428 38 Y HN -0.169 nan 8.280 nan 0.000 0.544 39 D N 0.030 120.585 120.400 0.258 0.000 2.278 39 D HA 0.506 5.145 4.640 -0.001 0.000 0.245 39 D C -1.163 175.198 176.300 0.101 0.000 1.052 39 D CA -0.628 53.446 54.000 0.124 0.000 0.834 39 D CB 1.613 42.479 40.800 0.110 0.000 1.194 39 D HN 0.836 nan 8.370 nan 0.000 0.481 40 A N 5.049 127.761 122.820 -0.181 0.000 3.218 40 A HA 0.399 4.718 4.320 -0.001 0.000 0.321 40 A C -2.435 175.214 177.584 0.109 0.000 1.012 40 A CA -1.135 50.797 52.037 -0.173 0.000 0.948 40 A CB 0.234 18.665 19.000 -0.949 0.000 1.050 40 A HN 0.384 nan 8.150 nan 0.000 0.492 41 P HA 0.012 nan 4.420 nan 0.000 0.270 41 P C 1.189 178.675 177.300 0.309 0.000 1.223 41 P CA -0.297 62.981 63.100 0.296 0.000 0.785 41 P CB 1.087 32.923 31.700 0.226 0.000 0.923 42 L N 1.817 123.197 121.223 0.262 0.000 2.013 42 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 42 L C 2.634 179.576 176.870 0.121 0.000 1.073 42 L CA 2.551 57.501 54.840 0.184 0.000 0.753 42 L CB -1.342 40.762 42.059 0.074 0.000 0.890 42 L HN 0.582 nan 8.230 nan 0.000 0.432 43 G N -0.565 108.288 108.800 0.087 0.000 2.513 43 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.219 43 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.219 43 G C 1.038 175.937 174.900 -0.002 0.000 1.160 43 G CA 1.207 46.325 45.100 0.030 0.000 0.767 43 G HN 0.388 nan 8.290 nan 0.000 0.571 44 D N -0.785 119.654 120.400 0.066 0.000 2.097 44 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 44 D C 1.986 178.146 176.300 -0.234 0.000 0.989 44 D CA 0.973 54.992 54.000 0.032 0.000 0.827 44 D CB -0.467 40.489 40.800 0.261 0.000 0.966 44 D HN 0.364 nan 8.370 nan 0.000 0.456 45 Y N 1.024 121.018 120.300 -0.509 0.000 2.145 45 Y HA -0.172 4.377 4.550 -0.001 0.000 0.286 45 Y C 1.945 177.519 175.900 -0.543 0.000 1.145 45 Y CA 1.014 58.564 58.100 -0.915 0.000 1.148 45 Y CB -0.528 37.582 38.460 -0.584 0.000 0.981 45 Y HN -0.110 nan 8.280 nan 0.000 0.507 46 L N 0.274 121.227 121.223 -0.450 0.000 2.079 46 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 46 L C 2.696 179.318 176.870 -0.414 0.000 1.081 46 L CA 1.977 56.545 54.840 -0.455 0.000 0.752 46 L CB -1.580 40.349 42.059 -0.218 0.000 0.896 46 L HN 0.410 nan 8.230 nan 0.000 0.433 47 G N -1.801 106.806 108.800 -0.322 0.000 2.414 47 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.215 47 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.215 47 G C 1.417 176.125 174.900 -0.321 0.000 1.188 47 G CA 0.165 45.115 45.100 -0.249 0.000 0.783 47 G HN 0.324 nan 8.290 nan 0.000 0.537 48 Q N 0.119 119.643 119.800 -0.460 0.000 2.181 48 Q HA -0.009 4.331 4.340 -0.001 0.000 0.205 48 Q C 2.713 178.191 176.000 -0.870 0.000 0.980 48 Q CA 0.699 56.139 55.803 -0.605 0.000 0.862 48 Q CB -0.393 27.827 28.738 -0.863 0.000 0.905 48 Q HN 0.492 nan 8.270 nan 0.000 0.429 49 L N 0.386 121.062 121.223 -0.912 0.000 1.988 49 L HA -0.209 4.130 4.340 -0.001 0.000 0.207 49 L C 2.671 179.386 176.870 -0.259 0.000 1.071 49 L CA 1.779 56.219 54.840 -0.667 0.000 0.744 49 L CB -0.467 41.198 42.059 -0.656 0.000 0.893 49 L HN 0.277 nan 8.230 nan 0.000 0.433 50 R N 0.535 120.881 120.500 -0.256 0.000 2.120 50 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 50 R C 2.129 178.345 176.300 -0.139 0.000 1.123 50 R CA 1.243 57.243 56.100 -0.167 0.000 0.975 50 R CB -0.808 29.393 30.300 -0.164 0.000 0.866 50 R HN 0.259 nan 8.270 nan 0.000 0.446 51 A N 1.132 123.862 122.820 -0.149 0.000 2.070 51 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 51 A C 0.699 178.090 177.584 -0.321 0.000 1.159 51 A CA 1.316 53.236 52.037 -0.196 0.000 0.656 51 A CB -0.421 18.477 19.000 -0.170 0.000 0.800 51 A HN 0.543 nan 8.150 nan 0.000 0.453 52 H N -2.445 116.577 119.070 -0.080 0.000 2.581 52 H HA 0.426 4.981 4.556 -0.001 0.000 0.275 52 H C 1.330 176.624 175.328 -0.057 0.000 1.126 52 H CA 0.284 56.366 56.048 0.056 0.000 1.097 52 H CB 0.535 30.485 29.762 0.314 0.000 1.626 52 H HN 0.529 nan 8.280 nan 0.000 0.565 53 G N 0.600 109.348 108.800 -0.087 0.000 4.240 53 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.254 53 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.254 53 G C -0.118 174.630 174.900 -0.253 0.000 1.712 53 G CA -0.373 44.557 45.100 -0.283 0.000 1.374 53 G HN 0.198 nan 8.290 nan 0.000 0.631 54 F N 2.618 122.536 119.950 -0.053 0.000 2.377 54 F HA 0.197 4.723 4.527 -0.001 0.000 0.407 54 F C 1.917 177.632 175.800 -0.140 0.000 0.934 54 F CA 1.285 59.249 58.000 -0.060 0.000 1.162 54 F CB 0.085 39.106 39.000 0.035 0.000 0.882 54 F HN 0.636 nan 8.300 nan 0.000 0.553 55 S N 0.307 116.003 115.700 -0.005 0.000 2.539 55 S HA 0.169 4.638 4.470 -0.001 0.000 0.226 55 S C 0.166 174.524 174.600 -0.403 0.000 1.054 55 S CA -0.199 57.891 58.200 -0.183 0.000 0.910 55 S CB 0.151 63.263 63.200 -0.148 0.000 0.818 55 S HN 0.665 nan 8.310 nan 0.000 0.490 56 H N 0.291 119.270 119.070 -0.152 0.000 2.679 56 H HA 0.738 5.293 4.556 -0.001 0.000 0.367 56 H C -0.263 174.965 175.328 -0.166 0.000 1.162 56 H CA -0.355 55.539 56.048 -0.257 0.000 1.181 56 H CB 1.930 31.264 29.762 -0.713 0.000 1.693 56 H HN 0.451 nan 8.280 nan 0.000 0.538 57 G N 0.116 108.957 108.800 0.070 0.000 2.684 57 G HA2 0.458 4.418 3.960 -0.001 0.000 0.290 57 G HA3 0.458 4.418 3.960 -0.001 0.000 0.290 57 G C -1.544 173.435 174.900 0.132 0.000 1.425 57 G CA -0.486 44.695 45.100 0.135 0.000 0.822 57 G HN 0.389 nan 8.290 nan 0.000 0.482 58 V N 1.190 121.087 119.914 -0.029 0.000 2.378 58 V HA 0.390 4.510 4.120 -0.001 0.000 0.288 58 V C 0.014 175.994 176.094 -0.190 0.000 1.016 58 V CA -0.564 61.619 62.300 -0.194 0.000 0.840 58 V CB 1.213 32.706 31.823 -0.550 0.000 0.994 58 V HN 0.565 nan 8.190 nan 0.000 0.431 59 L N 5.714 126.853 121.223 -0.139 0.000 2.278 59 L HA 0.451 4.791 4.340 -0.001 0.000 0.287 59 L C -0.210 176.547 176.870 -0.189 0.000 1.072 59 L CA -0.274 54.465 54.840 -0.167 0.000 0.819 59 L CB 1.204 43.220 42.059 -0.072 0.000 1.176 59 L HN 0.362 nan 8.230 nan 0.000 0.435 60 V N 2.813 122.558 119.914 -0.282 0.000 2.532 60 V HA 0.162 4.281 4.120 -0.001 0.000 0.295 60 V C 0.234 176.330 176.094 0.004 0.000 1.041 60 V CA -0.707 61.452 62.300 -0.236 0.000 0.926 60 V CB 1.834 33.346 31.823 -0.520 0.000 0.992 60 V HN 0.720 nan 8.190 nan 0.000 0.457 61 Q N 7.053 126.833 119.800 -0.032 0.000 2.274 61 Q HA 0.163 4.503 4.340 -0.001 0.000 0.280 61 Q C -2.356 173.601 176.000 -0.071 0.000 1.047 61 Q CA -0.819 54.961 55.803 -0.039 0.000 0.907 61 Q CB 0.815 29.501 28.738 -0.088 0.000 1.171 61 Q HN 0.467 nan 8.270 nan 0.000 0.381 62 P HA 0.063 nan 4.420 nan 0.000 0.281 62 P C -0.164 176.776 177.300 -0.600 0.000 1.252 62 P CA -0.092 62.653 63.100 -0.593 0.000 0.778 62 P CB 1.507 32.748 31.700 -0.765 0.000 0.895 63 S N 3.114 118.579 115.700 -0.391 0.000 2.378 63 S HA -0.228 4.242 4.470 -0.001 0.000 0.229 63 S C 1.449 175.869 174.600 -0.300 0.000 1.052 63 S CA 2.013 60.066 58.200 -0.245 0.000 1.084 63 S CB -1.252 61.892 63.200 -0.093 0.000 0.950 63 S HN 0.739 nan 8.310 nan 0.000 0.440 64 F N 0.721 120.515 119.950 -0.260 0.000 2.664 64 F HA 0.161 4.688 4.527 -0.001 0.000 0.297 64 F C 1.213 176.871 175.800 -0.237 0.000 1.164 64 F CA 0.438 58.271 58.000 -0.278 0.000 1.472 64 F CB -0.617 38.215 39.000 -0.279 0.000 1.108 64 F HN 0.095 nan 8.300 nan 0.000 0.596 65 L N -0.173 120.696 121.223 -0.590 0.000 2.638 65 L HA 0.396 4.735 4.340 -0.001 0.000 0.232 65 L C 1.931 178.672 176.870 -0.215 0.000 1.099 65 L CA 0.212 54.822 54.840 -0.384 0.000 0.883 65 L CB -0.442 41.317 42.059 -0.501 0.000 1.136 65 L HN 0.470 nan 8.230 nan 0.000 0.492 66 G N 1.129 109.803 108.800 -0.210 0.000 2.634 66 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.309 66 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.309 66 G C 0.751 175.589 174.900 -0.103 0.000 1.265 66 G CA 0.769 45.789 45.100 -0.135 0.000 0.998 66 G HN 0.160 nan 8.290 nan 0.000 0.551 67 T N 1.008 115.519 114.554 -0.071 0.000 3.113 67 T HA 0.166 4.515 4.350 -0.001 0.000 0.256 67 T C 0.839 175.515 174.700 -0.040 0.000 1.131 67 T CA 1.124 63.195 62.100 -0.048 0.000 1.074 67 T CB -0.104 68.742 68.868 -0.037 0.000 0.944 67 T HN 0.594 nan 8.240 nan 0.000 0.516 68 D N 2.717 123.088 120.400 -0.048 0.000 2.367 68 D HA 0.038 4.678 4.640 -0.001 0.000 0.255 68 D C 0.418 176.705 176.300 -0.023 0.000 1.300 68 D CA -0.066 53.918 54.000 -0.027 0.000 0.959 68 D CB -0.106 40.680 40.800 -0.023 0.000 1.064 68 D HN 0.080 nan 8.370 nan 0.000 0.509 69 N N 3.414 122.111 118.700 -0.005 0.000 2.279 69 N HA 0.070 4.810 4.740 -0.001 0.000 0.226 69 N C 1.248 176.778 175.510 0.033 0.000 1.126 69 N CA -0.123 52.929 53.050 0.003 0.000 0.846 69 N CB 0.424 38.906 38.487 -0.008 0.000 1.050 69 N HN 0.371 nan 8.380 nan 0.000 0.502 70 R N -0.135 120.396 120.500 0.052 0.000 2.081 70 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 70 R C 1.578 177.937 176.300 0.099 0.000 1.131 70 R CA 1.281 57.422 56.100 0.068 0.000 0.960 70 R CB -0.251 30.094 30.300 0.076 0.000 0.856 70 R HN 0.236 nan 8.270 nan 0.000 0.436 71 Y N 1.293 121.605 120.300 0.021 0.000 2.163 71 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 71 Y C 2.139 178.061 175.900 0.036 0.000 1.136 71 Y CA 1.274 59.399 58.100 0.042 0.000 1.147 71 Y CB -0.260 38.243 38.460 0.071 0.000 0.987 71 Y HN -0.005 nan 8.280 nan 0.000 0.509 72 L N -0.927 120.356 121.223 0.101 0.000 2.012 72 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 72 L C 2.042 178.887 176.870 -0.042 0.000 1.073 72 L CA 1.460 56.311 54.840 0.017 0.000 0.748 72 L CB -0.512 41.560 42.059 0.021 0.000 0.891 72 L HN 0.230 nan 8.230 nan 0.000 0.431 73 L N -0.395 120.814 121.223 -0.023 0.000 2.083 73 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 73 L C 2.814 179.655 176.870 -0.048 0.000 1.083 73 L CA 1.870 56.695 54.840 -0.025 0.000 0.752 73 L CB -1.039 41.020 42.059 -0.001 0.000 0.899 73 L HN 0.283 nan 8.230 nan 0.000 0.433 74 S N -1.380 114.271 115.700 -0.082 0.000 2.402 74 S HA -0.082 4.388 4.470 -0.001 0.000 0.229 74 S C 2.038 176.545 174.600 -0.156 0.000 1.021 74 S CA 0.992 59.124 58.200 -0.113 0.000 0.974 74 S CB -0.065 63.053 63.200 -0.138 0.000 0.800 74 S HN 0.465 nan 8.310 nan 0.000 0.484 75 A N 0.434 123.127 122.820 -0.213 0.000 2.021 75 A HA 0.210 4.530 4.320 -0.001 0.000 0.216 75 A C 1.889 179.430 177.584 -0.071 0.000 1.163 75 A CA 0.560 52.491 52.037 -0.177 0.000 0.676 75 A CB -0.401 18.469 19.000 -0.217 0.000 0.818 75 A HN 0.464 nan 8.150 nan 0.000 0.453 76 L N 0.082 121.274 121.223 -0.051 0.000 2.056 76 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 76 L C 2.579 179.446 176.870 -0.006 0.000 1.078 76 L CA 2.015 56.846 54.840 -0.014 0.000 0.749 76 L CB -0.848 41.203 42.059 -0.013 0.000 0.901 76 L HN 0.502 nan 8.230 nan 0.000 0.433 77 Q N -2.079 117.710 119.800 -0.018 0.000 2.230 77 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 77 Q C 1.968 177.960 176.000 -0.012 0.000 0.963 77 Q CA 1.547 57.345 55.803 -0.009 0.000 0.866 77 Q CB -0.293 28.438 28.738 -0.012 0.000 0.931 77 Q HN 0.407 nan 8.270 nan 0.000 0.452 78 T N 0.791 115.329 114.554 -0.027 0.000 2.746 78 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 78 T C 0.956 175.647 174.700 -0.014 0.000 1.039 78 T CA 1.325 63.409 62.100 -0.026 0.000 1.142 78 T CB 0.032 68.872 68.868 -0.046 0.000 0.866 78 T HN 0.256 nan 8.240 nan 0.000 0.444 79 V N 0.524 120.435 119.914 -0.006 0.000 2.313 79 V HA 0.427 4.547 4.120 -0.001 0.000 0.262 79 V C -2.918 173.192 176.094 0.027 0.000 1.011 79 V CA -2.878 59.423 62.300 0.003 0.000 0.858 79 V CB 0.736 32.556 31.823 -0.005 0.000 1.104 79 V HN 0.030 nan 8.190 nan 0.000 0.456 80 P HA 0.228 nan 4.420 nan 0.000 0.265 80 P C 1.180 178.528 177.300 0.080 0.000 1.193 80 P CA 1.869 64.996 63.100 0.044 0.000 0.765 80 P CB 1.359 33.077 31.700 0.029 0.000 0.823 81 G N 3.195 112.061 108.800 0.109 0.000 2.458 81 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.237 81 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.237 81 G C 1.204 176.321 174.900 0.362 0.000 1.113 81 G CA 0.604 45.814 45.100 0.183 0.000 0.655 81 G HN 0.585 nan 8.290 nan 0.000 0.513 82 Q N 0.218 120.183 119.800 0.275 0.000 2.224 82 Q HA 0.295 4.635 4.340 -0.001 0.000 0.203 82 Q C 0.978 177.211 176.000 0.388 0.000 0.970 82 Q CA 0.985 56.946 55.803 0.263 0.000 0.865 82 Q CB -0.068 28.655 28.738 -0.025 0.000 0.922 82 Q HN 0.656 nan 8.270 nan 0.000 0.445 83 L N -0.988 120.423 121.223 0.313 0.000 2.327 83 L HA 0.475 4.814 4.340 -0.001 0.000 0.258 83 L C 0.401 177.382 176.870 0.185 0.000 1.024 83 L CA -1.159 53.849 54.840 0.280 0.000 0.825 83 L CB 1.690 43.840 42.059 0.152 0.000 1.386 83 L HN -0.128 nan 8.230 nan 0.000 0.417 84 R N 0.707 121.270 120.500 0.104 0.000 2.342 84 R HA 0.368 4.708 4.340 -0.001 0.000 0.179 84 R C 0.097 176.366 176.300 -0.052 0.000 0.989 84 R CA 0.506 56.585 56.100 -0.036 0.000 1.125 84 R CB -0.091 30.136 30.300 -0.123 0.000 1.211 84 R HN 0.872 nan 8.270 nan 0.000 0.568 85 G N 1.705 110.456 108.800 -0.082 0.000 2.880 85 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.686 85 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.686 85 G C -0.185 174.631 174.900 -0.140 0.000 1.505 85 G CA 0.080 45.115 45.100 -0.109 0.000 1.057 85 G HN 0.428 nan 8.290 nan 0.000 0.599 86 V N 0.705 120.521 119.914 -0.163 0.000 2.815 86 V HA 0.940 5.059 4.120 -0.001 0.000 0.314 86 V C 0.748 176.709 176.094 -0.222 0.000 1.064 86 V CA 0.083 62.231 62.300 -0.254 0.000 0.952 86 V CB 1.565 33.262 31.823 -0.210 0.000 1.020 86 V HN 2.253 nan 8.190 nan 0.000 0.439 90 E N 0.364 120.546 120.200 -0.030 0.000 2.409 90 E HA 0.166 4.515 4.350 -0.001 0.000 0.257 90 E C 0.817 177.344 176.600 -0.121 0.000 1.150 90 E CA -0.024 56.332 56.400 -0.074 0.000 0.942 90 E CB 0.941 30.601 29.700 -0.066 0.000 0.979 90 E HN 0.417 nan 8.360 nan 0.000 0.447 91 R N 1.170 121.546 120.500 -0.207 0.000 2.196 91 R HA -0.211 4.128 4.340 -0.001 0.000 0.234 91 R C -0.375 175.809 176.300 -0.194 0.000 1.113 91 R CA 2.544 58.460 56.100 -0.307 0.000 0.899 91 R CB -0.565 29.532 30.300 -0.338 0.000 0.863 91 R HN 0.710 nan 8.270 nan 0.000 0.430 92 D N -0.259 120.056 120.400 -0.141 0.000 2.373 92 D HA 0.388 5.027 4.640 -0.001 0.000 0.227 92 D C -1.098 175.162 176.300 -0.068 0.000 1.091 92 D CA -0.624 53.319 54.000 -0.095 0.000 0.840 92 D CB 1.725 42.474 40.800 -0.085 0.000 1.060 92 D HN -0.014 nan 8.370 nan 0.000 0.502 93 V N 1.790 121.671 119.914 -0.055 0.000 2.735 93 V HA 0.375 4.495 4.120 -0.001 0.000 0.310 93 V C 0.090 176.156 176.094 -0.048 0.000 1.061 93 V CA -1.072 61.203 62.300 -0.042 0.000 0.913 93 V CB 1.878 33.686 31.823 -0.025 0.000 1.005 93 V HN 0.674 nan 8.190 nan 0.000 0.428 94 E N 4.006 124.178 120.200 -0.046 0.000 2.313 94 E HA 0.236 4.586 4.350 -0.001 0.000 0.272 94 E C 0.326 176.881 176.600 -0.076 0.000 1.038 94 E CA -0.531 55.837 56.400 -0.054 0.000 0.863 94 E CB 1.227 30.901 29.700 -0.044 0.000 1.060 94 E HN 0.539 nan 8.360 nan 0.000 0.402 95 Q N 1.889 121.636 119.800 -0.090 0.000 2.197 95 Q HA -0.208 4.132 4.340 -0.001 0.000 0.207 95 Q C 1.912 177.842 176.000 -0.117 0.000 0.984 95 Q CA 2.099 57.825 55.803 -0.128 0.000 0.869 95 Q CB -0.600 28.067 28.738 -0.117 0.000 0.906 95 Q HN 0.766 nan 8.270 nan 0.000 0.426 96 A N 1.168 123.941 122.820 -0.078 0.000 1.884 96 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 96 A C 2.400 179.951 177.584 -0.054 0.000 1.197 96 A CA 2.848 54.850 52.037 -0.059 0.000 0.637 96 A CB -1.186 17.790 19.000 -0.040 0.000 0.827 96 A HN 0.597 nan 8.150 nan 0.000 0.450 97 T N -2.503 112.025 114.554 -0.045 0.000 2.904 97 T HA -0.028 4.321 4.350 -0.001 0.000 0.267 97 T C 1.627 176.318 174.700 -0.016 0.000 1.059 97 T CA 1.442 63.533 62.100 -0.016 0.000 1.137 97 T CB -0.414 68.455 68.868 0.002 0.000 0.879 97 T HN 0.104 nan 8.240 nan 0.000 0.467 98 L N 1.721 122.879 121.223 -0.108 0.000 2.093 98 L HA 0.228 4.567 4.340 -0.001 0.000 0.208 98 L C 3.154 179.858 176.870 -0.276 0.000 1.085 98 L CA 1.611 56.280 54.840 -0.286 0.000 0.755 98 L CB -1.241 40.459 42.059 -0.599 0.000 0.904 98 L HN 0.412 nan 8.230 nan 0.000 0.435 99 A N -0.832 121.868 122.820 -0.200 0.000 1.858 99 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 99 A C 1.530 179.105 177.584 -0.014 0.000 1.190 99 A CA 0.849 52.811 52.037 -0.125 0.000 0.617 99 A CB -0.584 18.354 19.000 -0.103 0.000 0.827 99 A HN 0.424 nan 8.150 nan 0.000 0.443 103 R N 0.285 120.855 120.500 0.117 0.000 2.189 103 R HA 0.173 4.513 4.340 -0.001 0.000 0.218 103 R C 1.267 177.599 176.300 0.054 0.000 1.074 103 R CA 1.328 57.466 56.100 0.063 0.000 0.991 103 R CB -0.214 30.110 30.300 0.040 0.000 0.883 103 R HN 0.551 nan 8.270 nan 0.000 0.457 104 L N -1.579 119.684 121.223 0.066 0.000 2.446 104 L HA 0.192 4.531 4.340 -0.001 0.000 0.219 104 L C 1.282 178.167 176.870 0.025 0.000 1.116 104 L CA 0.814 55.678 54.840 0.040 0.000 0.844 104 L CB 0.468 42.550 42.059 0.038 0.000 0.970 104 L HN 0.563 nan 8.230 nan 0.000 0.457 105 G N -0.254 108.564 108.800 0.030 0.000 2.273 105 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.162 105 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.162 105 G C 0.077 174.944 174.900 -0.056 0.000 1.006 105 G CA -0.026 45.068 45.100 -0.010 0.000 0.704 105 G HN 0.056 nan 8.290 nan 0.000 0.487 106 V N 0.646 120.511 119.914 -0.082 0.000 2.488 106 V HA 0.811 4.931 4.120 -0.001 0.000 0.277 106 V C 0.974 176.732 176.094 -0.560 0.000 1.046 106 V CA 0.004 62.116 62.300 -0.313 0.000 0.986 106 V CB 1.337 32.908 31.823 -0.421 0.000 0.989 106 V HN 0.196 nan 8.190 nan 0.000 0.475 107 R N 4.371 124.510 120.500 -0.602 0.000 2.543 107 R HA 0.548 4.888 4.340 -0.001 0.000 0.323 107 R C 0.296 176.025 176.300 -0.951 0.000 1.002 107 R CA 0.561 56.272 56.100 -0.648 0.000 1.106 107 R CB 0.802 31.004 30.300 -0.163 0.000 1.280 107 R HN 1.037 nan 8.270 nan 0.000 0.549 108 G N -1.232 106.803 108.800 -1.275 0.000 2.559 108 G HA2 0.454 4.413 3.960 -0.001 0.000 0.291 108 G HA3 0.454 4.413 3.960 -0.001 0.000 0.291 108 G C -1.689 172.736 174.900 -0.791 0.000 1.424 108 G CA -0.261 44.124 45.100 -1.191 0.000 0.786 108 G HN 0.072 nan 8.290 nan 0.000 0.485 109 V N -2.223 117.418 119.914 -0.455 0.000 2.735 109 V HA 0.882 5.002 4.120 -0.001 0.000 0.310 109 V C -0.451 175.553 176.094 -0.150 0.000 1.061 109 V CA -1.235 60.944 62.300 -0.202 0.000 0.913 109 V CB 1.927 33.754 31.823 0.007 0.000 1.005 109 V HN 0.907 nan 8.190 nan 0.000 0.428 110 R N 2.948 123.394 120.500 -0.091 0.000 2.393 110 R HA 0.616 4.956 4.340 -0.001 0.000 0.315 110 R C 0.173 176.478 176.300 0.009 0.000 0.952 110 R CA -0.695 55.381 56.100 -0.039 0.000 0.842 110 R CB 1.856 32.134 30.300 -0.036 0.000 1.163 110 R HN 0.974 nan 8.270 nan 0.000 0.450 111 L N 2.467 123.701 121.223 0.018 0.000 2.095 111 L HA -0.014 4.325 4.340 -0.001 0.000 0.204 111 L C 0.525 177.425 176.870 0.050 0.000 1.080 111 L CA 0.533 55.399 54.840 0.043 0.000 0.759 111 L CB -0.432 41.590 42.059 -0.063 0.000 0.914 111 L HN 0.814 nan 8.230 nan 0.000 0.439 112 N N 0.778 119.508 118.700 0.050 0.000 2.501 112 N HA -0.160 4.580 4.740 -0.001 0.000 0.291 112 N C -0.693 174.839 175.510 0.037 0.000 1.304 112 N CA 0.061 53.163 53.050 0.087 0.000 0.686 112 N CB -0.324 38.222 38.487 0.099 0.000 0.924 112 N HN 0.008 nan 8.380 nan 0.000 0.533 116 Q N 1.109 120.904 119.800 -0.008 0.000 2.378 116 Q HA 0.319 4.659 4.340 -0.001 0.000 0.276 116 Q C -0.541 175.466 176.000 0.011 0.000 1.083 116 Q CA -0.599 55.208 55.803 0.007 0.000 0.856 116 Q CB 2.185 30.929 28.738 0.009 0.000 1.383 116 Q HN 0.498 nan 8.270 nan 0.000 0.458 120 D N 2.083 122.447 120.400 -0.061 0.000 2.499 120 D HA 0.136 4.775 4.640 -0.001 0.000 0.225 120 D C 1.259 177.507 176.300 -0.088 0.000 1.124 120 D CA -0.445 53.534 54.000 -0.035 0.000 0.938 120 D CB 0.490 41.333 40.800 0.071 0.000 1.014 120 D HN 0.168 nan 8.370 nan 0.000 0.517 121 L N 2.127 123.206 121.223 -0.241 0.000 2.127 121 L HA -0.117 4.222 4.340 -0.001 0.000 0.211 121 L C 2.173 179.097 176.870 0.089 0.000 1.089 121 L CA 1.223 55.935 54.840 -0.213 0.000 0.757 121 L CB -1.363 40.553 42.059 -0.239 0.000 0.899 121 L HN 0.389 nan 8.230 nan 0.000 0.434 122 T N -0.464 114.158 114.554 0.113 0.000 3.113 122 T HA 0.063 4.413 4.350 -0.001 0.000 0.263 122 T C 1.159 175.962 174.700 0.172 0.000 1.143 122 T CA 0.450 62.656 62.100 0.177 0.000 1.090 122 T CB -0.316 68.609 68.868 0.095 0.000 0.922 122 T HN 0.461 nan 8.240 nan 0.000 0.521 123 G N -0.218 108.684 108.800 0.170 0.000 2.583 123 G HA2 0.437 4.397 3.960 -0.001 0.000 0.275 123 G HA3 0.437 4.397 3.960 -0.001 0.000 0.275 123 G C 0.954 175.974 174.900 0.200 0.000 1.342 123 G CA 0.088 45.293 45.100 0.176 0.000 1.030 123 G HN 0.331 nan 8.290 nan 0.000 0.520 124 A N -1.458 121.456 122.820 0.157 0.000 2.343 124 A HA 0.181 4.501 4.320 -0.001 0.000 0.223 124 A C 1.930 179.574 177.584 0.100 0.000 1.214 124 A CA 0.918 53.031 52.037 0.126 0.000 0.900 124 A CB -0.023 19.025 19.000 0.080 0.000 0.942 124 A HN 0.683 nan 8.150 nan 0.000 0.507 125 Q N -2.426 117.439 119.800 0.108 0.000 2.403 125 Q HA 0.021 4.361 4.340 -0.001 0.000 0.203 125 Q C 0.963 176.874 176.000 -0.147 0.000 0.932 125 Q CA 0.365 56.153 55.803 -0.025 0.000 0.945 125 Q CB -0.205 28.502 28.738 -0.052 0.000 1.045 125 Q HN 0.720 nan 8.270 nan 0.000 0.511 126 W N 0.283 121.586 121.300 0.005 0.000 2.942 126 W HA 0.350 5.010 4.660 -0.000 0.000 0.260 126 W C 2.177 178.667 176.519 -0.049 0.000 1.101 126 W CA -0.522 56.807 57.345 -0.027 0.000 1.436 126 W CB 0.559 29.996 29.460 -0.037 0.000 0.883 126 W HN 0.022 nan 8.180 nan 0.000 0.646 127 R N 1.201 121.832 120.500 0.220 0.000 2.119 127 R HA -0.190 4.150 4.340 -0.001 0.000 0.246 127 R C -0.832 175.528 176.300 0.101 0.000 1.146 127 R CA 2.152 58.365 56.100 0.188 0.000 0.962 127 R CB -1.397 29.061 30.300 0.264 0.000 0.863 127 R HN 0.003 nan 8.270 nan 0.000 0.442 128 P HA -0.213 nan 4.420 nan 0.000 0.217 128 P C 1.227 178.526 177.300 -0.002 0.000 1.151 128 P CA 1.072 64.182 63.100 0.016 0.000 0.849 128 P CB -0.071 31.617 31.700 -0.020 0.000 0.787 129 L N -1.233 119.988 121.223 -0.003 0.000 2.168 129 L HA 0.012 4.351 4.340 -0.001 0.000 0.203 129 L C 2.004 178.872 176.870 -0.004 0.000 1.078 129 L CA 1.422 56.262 54.840 -0.001 0.000 0.780 129 L CB -1.212 40.856 42.059 0.015 0.000 0.939 129 L HN -0.025 nan 8.230 nan 0.000 0.451 130 L N 0.116 121.314 121.223 -0.042 0.000 2.127 130 L HA -0.228 4.112 4.340 -0.001 0.000 0.211 130 L C 2.499 179.319 176.870 -0.083 0.000 1.089 130 L CA 1.331 56.058 54.840 -0.187 0.000 0.757 130 L CB -0.384 41.276 42.059 -0.665 0.000 0.899 130 L HN 0.341 nan 8.230 nan 0.000 0.434 131 E N -0.568 119.636 120.200 0.008 0.000 2.072 131 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 131 E C 2.342 178.940 176.600 -0.003 0.000 0.982 131 E CA 0.347 56.782 56.400 0.058 0.000 0.803 131 E CB 0.026 29.773 29.700 0.079 0.000 0.755 131 E HN 0.320 nan 8.360 nan 0.000 0.453 132 R N 1.045 121.527 120.500 -0.030 0.000 2.083 132 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 132 R C 2.612 178.836 176.300 -0.127 0.000 1.137 132 R CA 1.307 57.359 56.100 -0.079 0.000 0.951 132 R CB -0.886 29.367 30.300 -0.079 0.000 0.851 132 R HN 0.401 nan 8.270 nan 0.000 0.434 133 I N -1.867 118.658 120.570 -0.075 0.000 2.546 133 I HA 0.013 4.182 4.170 -0.001 0.000 0.255 133 I C 1.967 178.056 176.117 -0.045 0.000 1.163 133 I CA 1.760 63.024 61.300 -0.060 0.000 1.457 133 I CB -0.579 37.481 38.000 0.101 0.000 1.092 133 I HN 0.009 nan 8.210 nan 0.000 0.434 134 G N 1.070 109.860 108.800 -0.016 0.000 2.402 134 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 134 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 134 G C 1.566 176.452 174.900 -0.024 0.000 1.162 134 G CA 0.818 45.927 45.100 0.016 0.000 0.777 134 G HN 0.624 nan 8.290 nan 0.000 0.539 135 E N -0.385 119.780 120.200 -0.059 0.000 2.338 135 E HA -0.131 4.219 4.350 -0.001 0.000 0.197 135 E C 2.264 178.781 176.600 -0.138 0.000 1.007 135 E CA 0.749 57.102 56.400 -0.079 0.000 0.849 135 E CB 0.025 29.677 29.700 -0.080 0.000 0.774 135 E HN 0.432 nan 8.360 nan 0.000 0.506 136 Q N -0.939 118.725 119.800 -0.227 0.000 2.402 136 Q HA 0.128 4.467 4.340 -0.001 0.000 0.206 136 Q C 1.128 177.003 176.000 -0.208 0.000 0.919 136 Q CA 1.008 56.589 55.803 -0.370 0.000 0.923 136 Q CB 0.676 28.888 28.738 -0.877 0.000 1.048 136 Q HN 0.390 nan 8.270 nan 0.000 0.515 137 G N -1.250 107.506 108.800 -0.072 0.000 2.199 137 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.254 137 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.254 137 G C -0.403 174.599 174.900 0.171 0.000 0.982 137 G CA 0.073 45.199 45.100 0.042 0.000 0.632 137 G HN 0.182 nan 8.290 nan 0.000 0.529 138 W N 3.453 124.714 121.300 -0.065 0.000 2.170 138 W HA 0.464 5.124 4.660 -0.001 0.000 0.342 138 W C 1.411 177.868 176.519 -0.104 0.000 1.294 138 W CA 0.052 57.331 57.345 -0.110 0.000 1.246 138 W CB 0.022 29.395 29.460 -0.145 0.000 1.156 138 W HN 0.476 nan 8.180 nan 0.000 0.572 139 H N 0.035 119.090 119.070 -0.024 0.000 2.499 139 H HA 0.595 5.151 4.556 -0.000 0.000 0.352 139 H C -0.705 174.589 175.328 -0.056 0.000 1.237 139 H CA -1.012 54.977 56.048 -0.098 0.000 1.343 139 H CB 1.049 30.635 29.762 -0.293 0.000 1.578 139 H HN 0.243 nan 8.280 nan 0.000 0.577 140 V N 0.852 120.778 119.914 0.021 0.000 2.378 140 V HA 0.210 4.330 4.120 -0.001 0.000 0.288 140 V C -0.203 175.909 176.094 0.029 0.000 1.016 140 V CA -0.610 61.674 62.300 -0.027 0.000 0.840 140 V CB 1.007 32.823 31.823 -0.010 0.000 0.994 140 V HN 0.898 nan 8.190 nan 0.000 0.431 141 E N 5.050 125.246 120.200 -0.006 0.000 2.259 141 E HA 0.416 4.766 4.350 -0.001 0.000 0.281 141 E C -1.352 175.267 176.600 0.031 0.000 1.027 141 E CA -0.688 55.738 56.400 0.044 0.000 0.838 141 E CB 1.417 31.136 29.700 0.032 0.000 1.066 141 E HN 0.554 nan 8.360 nan 0.000 0.401 142 L N 3.511 124.761 121.223 0.045 0.000 2.334 142 L HA 0.358 4.697 4.340 -0.001 0.000 0.273 142 L C -0.652 176.287 176.870 0.116 0.000 1.013 142 L CA -0.562 54.309 54.840 0.052 0.000 0.816 142 L CB 1.341 43.420 42.059 0.033 0.000 1.278 142 L HN 0.532 nan 8.230 nan 0.000 0.431 143 H N 3.652 122.715 119.070 -0.012 0.000 3.198 143 H HA 0.636 5.192 4.556 -0.001 0.000 0.317 143 H C -1.068 174.272 175.328 0.021 0.000 1.178 143 H CA -0.446 55.600 56.048 -0.003 0.000 1.609 143 H CB 0.631 30.399 29.762 0.010 0.000 1.819 143 H HN 0.640 nan 8.280 nan 0.000 0.533 144 R N 2.543 123.053 120.500 0.016 0.000 2.741 144 R HA 0.230 4.570 4.340 -0.001 0.000 0.276 144 R C -0.833 175.480 176.300 0.022 0.000 1.028 144 R CA -0.856 55.202 56.100 -0.070 0.000 0.865 144 R CB 1.172 31.446 30.300 -0.045 0.000 1.268 144 R HN 0.515 nan 8.270 nan 0.000 0.475 145 Q N 0.584 120.389 119.800 0.009 0.000 2.326 145 Q HA -0.046 4.293 4.340 -0.001 0.000 0.314 145 Q C 0.922 176.973 176.000 0.085 0.000 1.091 145 Q CA 0.441 56.273 55.803 0.048 0.000 0.974 145 Q CB 0.621 29.376 28.738 0.029 0.000 1.220 145 Q HN 0.467 nan 8.270 nan 0.000 0.398 146 V N 2.542 122.534 119.914 0.130 0.000 2.546 146 V HA -0.322 3.797 4.120 -0.001 0.000 0.254 146 V C 1.714 177.886 176.094 0.132 0.000 1.076 146 V CA 2.441 64.848 62.300 0.179 0.000 1.087 146 V CB -0.704 31.292 31.823 0.289 0.000 0.674 146 V HN 0.937 nan 8.190 nan 0.000 0.470 147 A N -0.752 122.126 122.820 0.096 0.000 1.978 147 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 147 A C 1.942 179.559 177.584 0.055 0.000 1.170 147 A CA 2.067 54.147 52.037 0.072 0.000 0.636 147 A CB -0.465 18.566 19.000 0.051 0.000 0.810 147 A HN 0.652 nan 8.150 nan 0.000 0.448 148 D N -0.727 119.701 120.400 0.046 0.000 2.367 148 D HA 0.067 4.706 4.640 -0.001 0.000 0.207 148 D C 1.724 178.043 176.300 0.030 0.000 1.034 148 D CA -0.006 54.011 54.000 0.028 0.000 0.861 148 D CB 0.033 40.838 40.800 0.009 0.000 0.943 148 D HN 0.274 nan 8.370 nan 0.000 0.515 149 I N 2.580 123.181 120.570 0.053 0.000 2.099 149 I HA -0.192 3.977 4.170 -0.001 0.000 0.239 149 I C -0.532 175.614 176.117 0.048 0.000 1.066 149 I CA 1.468 62.801 61.300 0.055 0.000 1.324 149 I CB -2.512 35.540 38.000 0.088 0.000 1.037 149 I HN 0.015 nan 8.210 nan 0.000 0.401 150 P HA -0.107 nan 4.420 nan 0.000 0.220 150 P C 1.985 179.307 177.300 0.037 0.000 1.144 150 P CA 1.301 64.432 63.100 0.051 0.000 0.800 150 P CB 0.004 31.734 31.700 0.051 0.000 0.772 151 V N -0.276 119.655 119.914 0.027 0.000 2.535 151 V HA -0.148 3.972 4.120 -0.001 0.000 0.246 151 V C 3.199 179.296 176.094 0.006 0.000 1.045 151 V CA 1.854 64.164 62.300 0.017 0.000 1.058 151 V CB -1.437 30.392 31.823 0.010 0.000 0.689 151 V HN -0.001 nan 8.190 nan 0.000 0.461 152 L N -0.768 120.452 121.223 -0.004 0.000 2.156 152 L HA 0.045 4.385 4.340 -0.001 0.000 0.208 152 L C 2.530 179.398 176.870 -0.003 0.000 1.095 152 L CA 2.065 56.888 54.840 -0.029 0.000 0.770 152 L CB -1.321 40.709 42.059 -0.048 0.000 0.914 152 L HN 0.252 nan 8.230 nan 0.000 0.439 153 V N -0.815 119.112 119.914 0.021 0.000 2.379 153 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 153 V C 2.775 178.901 176.094 0.053 0.000 1.044 153 V CA 1.868 64.192 62.300 0.040 0.000 1.036 153 V CB -0.737 31.116 31.823 0.050 0.000 0.664 153 V HN 0.673 nan 8.190 nan 0.000 0.453 154 R N -0.330 120.198 120.500 0.047 0.000 2.235 154 R HA 0.000 4.340 4.340 -0.001 0.000 0.213 154 R C 2.206 178.539 176.300 0.055 0.000 1.059 154 R CA 1.079 57.207 56.100 0.047 0.000 0.997 154 R CB -0.253 30.069 30.300 0.036 0.000 0.884 154 R HN 0.553 nan 8.270 nan 0.000 0.462 155 A N 0.440 123.296 122.820 0.060 0.000 1.935 155 A HA 0.015 4.334 4.320 -0.001 0.000 0.214 155 A C 1.863 179.567 177.584 0.200 0.000 1.178 155 A CA 0.619 52.711 52.037 0.091 0.000 0.640 155 A CB -0.019 19.007 19.000 0.045 0.000 0.825 155 A HN 0.172 nan 8.150 nan 0.000 0.447 156 L N -0.854 120.470 121.223 0.169 0.000 2.558 156 L HA -0.004 4.336 4.340 -0.001 0.000 0.225 156 L C 2.423 179.456 176.870 0.272 0.000 1.128 156 L CA 0.381 55.379 54.840 0.263 0.000 0.868 156 L CB -0.189 41.921 42.059 0.085 0.000 1.006 156 L HN 0.381 nan 8.230 nan 0.000 0.454 157 Q N 1.163 121.058 119.800 0.158 0.000 2.045 157 Q HA -0.171 4.169 4.340 -0.001 0.000 0.206 157 Q C -0.414 175.634 176.000 0.080 0.000 0.991 157 Q CA 2.213 58.077 55.803 0.103 0.000 0.851 157 Q CB -0.987 27.789 28.738 0.063 0.000 0.911 157 Q HN 0.296 nan 8.270 nan 0.000 0.418 158 P HA -0.193 nan 4.420 nan 0.000 0.216 158 P C 0.471 177.704 177.300 -0.111 0.000 1.150 158 P CA 1.379 64.418 63.100 -0.102 0.000 0.837 158 P CB -0.301 31.255 31.700 -0.240 0.000 0.786 159 Y N 0.501 120.819 120.300 0.030 0.000 2.651 159 Y HA 0.115 4.664 4.550 -0.001 0.000 0.293 159 Y C 1.843 177.764 175.900 0.036 0.000 1.151 159 Y CA 0.950 59.070 58.100 0.033 0.000 1.362 159 Y CB -1.407 37.077 38.460 0.039 0.000 0.973 159 Y HN 0.070 nan 8.280 nan 0.000 0.561 160 G N 0.930 109.821 108.800 0.151 0.000 2.371 160 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.299 160 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.299 160 G C -0.667 174.311 174.900 0.129 0.000 1.014 160 G CA 0.422 45.589 45.100 0.113 0.000 1.097 160 G HN 0.342 nan 8.290 nan 0.000 0.512 161 L N -3.385 117.927 121.223 0.150 0.000 2.359 161 L HA 0.840 5.179 4.340 -0.001 0.000 0.256 161 L C -0.276 176.693 176.870 0.166 0.000 1.026 161 L CA -2.068 52.857 54.840 0.142 0.000 0.828 161 L CB 0.678 42.813 42.059 0.126 0.000 1.406 161 L HN -0.064 nan 8.230 nan 0.000 0.413 162 D N 1.448 121.954 120.400 0.176 0.000 2.424 162 D HA 0.418 5.057 4.640 -0.001 0.000 0.244 162 D C -0.382 176.042 176.300 0.207 0.000 1.134 162 D CA 0.863 55.013 54.000 0.250 0.000 0.881 162 D CB 1.011 41.802 40.800 -0.016 0.000 1.191 162 D HN 0.481 nan 8.370 nan 0.000 0.445 163 I N 1.875 122.606 120.570 0.270 0.000 2.410 163 I HA 0.172 4.341 4.170 -0.001 0.000 0.286 163 I C -0.412 175.821 176.117 0.194 0.000 1.009 163 I CA -0.919 60.485 61.300 0.174 0.000 1.111 163 I CB 1.917 39.985 38.000 0.113 0.000 1.262 163 I HN -0.095 nan 8.210 nan 0.000 0.443 164 V N 7.369 127.367 119.914 0.141 0.000 2.347 164 V HA 0.418 4.538 4.120 -0.001 0.000 0.280 164 V C 0.201 176.334 176.094 0.065 0.000 1.021 164 V CA -0.431 61.936 62.300 0.112 0.000 0.847 164 V CB 1.557 33.430 31.823 0.083 0.000 0.990 164 V HN 0.488 nan 8.190 nan 0.000 0.444 165 I N 4.180 124.767 120.570 0.028 0.000 2.331 165 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 165 I C -0.195 175.900 176.117 -0.037 0.000 0.998 165 I CA -0.477 60.829 61.300 0.010 0.000 1.267 165 I CB 1.286 39.291 38.000 0.008 0.000 1.386 165 I HN 0.510 nan 8.210 nan 0.000 0.476 166 D N 5.356 125.705 120.400 -0.084 0.000 2.302 166 D HA 0.147 4.786 4.640 -0.001 0.000 0.248 166 D C 0.098 176.244 176.300 -0.258 0.000 1.094 166 D CA 0.204 53.997 54.000 -0.345 0.000 0.897 166 D CB 0.359 40.783 40.800 -0.627 0.000 1.200 166 D HN 0.399 nan 8.370 nan 0.000 0.429 167 H N 2.571 121.552 119.070 -0.149 0.000 2.499 167 H HA -0.233 4.322 4.556 -0.001 0.000 0.321 167 H C 0.569 176.055 175.328 0.264 0.000 1.026 167 H CA 0.060 56.093 56.048 -0.024 0.000 1.077 167 H CB -1.969 27.781 29.762 -0.020 0.000 1.612 167 H HN 0.569 nan 8.280 nan 0.000 0.374 168 F N -0.926 119.139 119.950 0.192 0.000 2.987 168 F HA -0.296 4.231 4.527 -0.001 0.000 0.309 168 F C 1.908 177.925 175.800 0.361 0.000 0.724 168 F CA 2.413 60.589 58.000 0.293 0.000 1.079 168 F CB -1.518 37.669 39.000 0.311 0.000 1.432 168 F HN 0.877 nan 8.300 nan 0.000 0.351 169 G N -0.718 108.311 108.800 0.383 0.000 2.157 169 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.239 169 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.239 169 G C 0.394 175.483 174.900 0.314 0.000 0.982 169 G CA 0.242 45.536 45.100 0.324 0.000 0.650 169 G HN 0.690 nan 8.290 nan 0.000 0.527 170 R N -0.792 119.910 120.500 0.337 0.000 3.264 170 R HA -0.142 4.197 4.340 -0.001 0.000 0.251 170 R C -1.662 174.734 176.300 0.160 0.000 0.971 170 R CA 1.314 57.566 56.100 0.253 0.000 0.658 170 R CB -1.300 29.149 30.300 0.248 0.000 1.095 170 R HN 0.585 nan 8.270 nan 0.000 0.443 171 P HA 0.189 nan 4.420 nan 0.000 0.293 171 P C -0.938 176.230 177.300 -0.219 0.000 1.304 171 P CA -0.280 62.823 63.100 0.006 0.000 0.767 171 P CB 0.721 32.428 31.700 0.012 0.000 1.247 172 D N -0.668 119.526 120.400 -0.343 0.000 2.412 172 D HA 0.301 4.941 4.640 -0.001 0.000 0.224 172 D C 1.239 177.084 176.300 -0.759 0.000 1.093 172 D CA -0.285 53.480 54.000 -0.392 0.000 0.850 172 D CB 1.212 41.878 40.800 -0.223 0.000 1.046 172 D HN 0.247 nan 8.370 nan 0.000 0.507 173 A N 4.364 126.703 122.820 -0.802 0.000 1.986 173 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 173 A C 1.298 178.575 177.584 -0.512 0.000 1.171 173 A CA 1.130 52.604 52.037 -0.938 0.000 0.640 173 A CB -0.139 18.603 19.000 -0.430 0.000 0.811 173 A HN 0.634 nan 8.150 nan 0.000 0.451 174 R N -1.852 118.458 120.500 -0.317 0.000 4.017 174 R HA 0.513 4.852 4.340 -0.001 0.000 0.272 174 R C 0.246 176.461 176.300 -0.140 0.000 1.516 174 R CA -0.425 55.577 56.100 -0.164 0.000 1.519 174 R CB 0.335 30.573 30.300 -0.104 0.000 1.422 174 R HN 0.141 nan 8.270 nan 0.000 0.719 175 R N 0.219 120.625 120.500 -0.157 0.000 2.517 175 R HA 0.175 4.515 4.340 -0.001 0.000 0.228 175 R C 0.216 176.517 176.300 0.001 0.000 0.950 175 R CA 0.712 56.762 56.100 -0.083 0.000 1.314 175 R CB 1.334 31.566 30.300 -0.113 0.000 1.739 175 R HN 0.651 nan 8.270 nan 0.000 0.481 176 G N 0.851 109.692 108.800 0.068 0.000 2.710 176 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.668 176 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.668 176 G C 0.374 175.450 174.900 0.294 0.000 1.320 176 G CA -0.256 44.959 45.100 0.192 0.000 0.860 176 G HN 0.041 nan 8.290 nan 0.000 0.538 177 L N 0.727 122.078 121.223 0.213 0.000 2.418 177 L HA 0.241 4.580 4.340 -0.001 0.000 0.218 177 L C 2.689 179.753 176.870 0.322 0.000 1.125 177 L CA 1.165 56.165 54.840 0.266 0.000 0.835 177 L CB -0.226 41.945 42.059 0.186 0.000 0.953 177 L HN 0.786 nan 8.230 nan 0.000 0.454 178 G N -0.668 108.249 108.800 0.194 0.000 3.181 178 G HA2 0.029 3.988 3.960 -0.001 0.000 0.219 178 G HA3 0.029 3.988 3.960 -0.001 0.000 0.219 178 G C 0.586 175.575 174.900 0.148 0.000 1.182 178 G CA -0.383 44.807 45.100 0.151 0.000 0.791 178 G HN 0.284 nan 8.290 nan 0.000 0.537 179 Q N 0.487 120.398 119.800 0.185 0.000 2.450 179 Q HA -0.016 4.324 4.340 -0.001 0.000 0.294 179 Q C -0.943 175.142 176.000 0.143 0.000 1.129 179 Q CA -0.581 55.309 55.803 0.145 0.000 0.970 179 Q CB 0.908 29.741 28.738 0.158 0.000 1.294 179 Q HN 0.129 nan 8.270 nan 0.000 0.453 180 P HA -0.180 nan 4.420 nan 0.000 0.218 180 P C 0.583 177.944 177.300 0.101 0.000 1.148 180 P CA 1.913 65.062 63.100 0.083 0.000 0.822 180 P CB 0.230 31.965 31.700 0.059 0.000 0.784 181 G N -1.849 107.035 108.800 0.141 0.000 2.724 181 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.205 181 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.205 181 G C 1.157 176.179 174.900 0.203 0.000 1.112 181 G CA -0.164 45.026 45.100 0.150 0.000 0.793 181 G HN 0.098 nan 8.290 nan 0.000 0.526 182 F N 2.523 122.543 119.950 0.117 0.000 2.234 182 F HA 0.176 4.702 4.527 -0.001 0.000 0.299 182 F C 2.688 178.561 175.800 0.121 0.000 1.087 182 F CA 1.007 59.100 58.000 0.155 0.000 1.340 182 F CB 0.118 39.247 39.000 0.215 0.000 1.031 182 F HN 0.205 nan 8.300 nan 0.000 0.500 183 A N 0.188 123.127 122.820 0.199 0.000 1.858 183 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 183 A C 2.094 179.672 177.584 -0.010 0.000 1.190 183 A CA 1.930 54.019 52.037 0.087 0.000 0.617 183 A CB -0.912 18.142 19.000 0.091 0.000 0.827 183 A HN 0.490 nan 8.150 nan 0.000 0.443 184 E N -0.313 119.896 120.200 0.014 0.000 2.209 184 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 184 E C 1.888 178.480 176.600 -0.013 0.000 0.993 184 E CA 0.751 57.151 56.400 0.001 0.000 0.819 184 E CB -0.215 29.502 29.700 0.029 0.000 0.745 184 E HN 0.491 nan 8.360 nan 0.000 0.477 185 L N 0.819 122.013 121.223 -0.050 0.000 2.056 185 L HA -0.116 4.224 4.340 -0.001 0.000 0.207 185 L C 1.833 178.671 176.870 -0.055 0.000 1.078 185 L CA 1.557 56.367 54.840 -0.050 0.000 0.749 185 L CB -0.378 41.557 42.059 -0.205 0.000 0.901 185 L HN 0.222 nan 8.230 nan 0.000 0.433 186 L N -0.750 120.346 121.223 -0.212 0.000 2.610 186 L HA -0.033 4.307 4.340 -0.001 0.000 0.232 186 L C 1.043 177.559 176.870 -0.589 0.000 1.149 186 L CA 0.367 55.057 54.840 -0.249 0.000 0.872 186 L CB -0.485 41.438 42.059 -0.228 0.000 0.992 186 L HN 0.227 nan 8.230 nan 0.000 0.447 187 T N -1.569 112.772 114.554 -0.356 0.000 3.130 187 T HA 0.181 4.531 4.350 -0.001 0.000 0.288 187 T C 0.262 174.937 174.700 -0.042 0.000 0.936 187 T CA -0.399 61.473 62.100 -0.380 0.000 0.897 187 T CB 0.509 69.256 68.868 -0.203 0.000 1.178 187 T HN -0.066 nan 8.240 nan 0.000 0.543 188 L N 3.778 125.093 121.223 0.154 0.000 2.503 188 L HA 0.220 4.560 4.340 -0.001 0.000 0.287 188 L C 0.613 177.577 176.870 0.157 0.000 1.252 188 L CA 0.442 55.377 54.840 0.157 0.000 0.835 188 L CB 0.471 42.643 42.059 0.189 0.000 1.099 188 L HN 0.228 nan 8.230 nan 0.000 0.516 189 S N 1.493 117.247 115.700 0.090 0.000 3.158 189 S HA 0.586 5.056 4.470 -0.001 0.000 0.215 189 S C 0.081 174.711 174.600 0.049 0.000 1.359 189 S CA -0.251 57.985 58.200 0.059 0.000 0.974 189 S CB -0.162 63.061 63.200 0.039 0.000 1.336 189 S HN 0.917 nan 8.310 nan 0.000 0.488 190 G N 1.988 110.813 108.800 0.042 0.000 2.377 190 G HA2 0.346 4.306 3.960 -0.001 0.000 0.316 190 G HA3 0.346 4.306 3.960 -0.001 0.000 0.316 190 G C 0.222 175.115 174.900 -0.012 0.000 1.115 190 G CA -1.188 43.936 45.100 0.041 0.000 0.952 190 G HN 0.644 nan 8.290 nan 0.000 0.441 191 R N 2.535 123.029 120.500 -0.010 0.000 4.886 191 R HA 0.163 4.503 4.340 -0.001 0.000 0.181 191 R C 1.566 177.833 176.300 -0.057 0.000 1.989 191 R CA 0.499 56.585 56.100 -0.024 0.000 1.623 191 R CB -0.118 30.181 30.300 -0.002 0.000 1.383 191 R HN 0.880 nan 8.270 nan 0.000 0.847 192 G N 1.237 109.971 108.800 -0.111 0.000 2.186 192 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.266 192 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.266 192 G C 0.870 175.564 174.900 -0.343 0.000 0.982 192 G CA 0.317 45.285 45.100 -0.221 0.000 0.670 192 G HN 0.394 nan 8.290 nan 0.000 0.533 193 K N -0.410 119.885 120.400 -0.176 0.000 2.387 193 K HA 0.340 4.660 4.320 -0.001 0.000 0.198 193 K C 0.561 177.165 176.600 0.007 0.000 1.022 193 K CA 0.295 56.576 56.287 -0.011 0.000 1.128 193 K CB 1.210 33.776 32.500 0.110 0.000 0.853 193 K HN 0.495 nan 8.250 nan 0.000 0.523 194 V N 0.787 120.540 119.914 -0.269 0.000 2.384 194 V HA 0.382 4.502 4.120 -0.001 0.000 0.287 194 V C -1.170 174.610 176.094 -0.522 0.000 1.020 194 V CA -0.834 61.334 62.300 -0.220 0.000 0.850 194 V CB 1.011 32.710 31.823 -0.206 0.000 0.987 194 V HN 0.155 nan 8.190 nan 0.000 0.436 195 W N 4.760 125.888 121.300 -0.286 0.000 2.570 195 W HA 0.694 5.354 4.660 -0.000 0.000 0.337 195 W C -0.666 175.677 176.519 -0.294 0.000 1.067 195 W CA -0.682 56.493 57.345 -0.282 0.000 1.229 195 W CB 2.151 31.486 29.460 -0.207 0.000 1.355 195 W HN 0.540 nan 8.180 nan 0.000 0.555 196 V N 4.050 123.916 119.914 -0.080 0.000 2.577 196 V HA 0.392 4.511 4.120 -0.001 0.000 0.303 196 V C -0.576 175.490 176.094 -0.047 0.000 1.042 196 V CA -0.929 61.315 62.300 -0.094 0.000 0.872 196 V CB 1.724 33.449 31.823 -0.164 0.000 0.998 196 V HN 0.451 nan 8.190 nan 0.000 0.423 197 K N 4.289 124.640 120.400 -0.082 0.000 2.201 197 K HA 0.485 4.805 4.320 -0.001 0.000 0.278 197 K C -0.705 175.693 176.600 -0.338 0.000 1.027 197 K CA -0.388 55.815 56.287 -0.140 0.000 0.909 197 K CB 1.890 34.302 32.500 -0.147 0.000 1.062 197 K HN 0.610 nan 8.250 nan 0.000 0.465 198 V N 3.554 123.241 119.914 -0.378 0.000 2.288 198 V HA 0.353 4.473 4.120 -0.001 0.000 0.266 198 V C -0.879 174.986 176.094 -0.381 0.000 1.048 198 V CA 0.129 61.971 62.300 -0.764 0.000 0.842 198 V CB 0.057 31.632 31.823 -0.413 0.000 1.064 198 V HN 0.845 nan 8.190 nan 0.000 0.472 199 S N 3.242 118.753 115.700 -0.316 0.000 2.588 199 S HA 0.740 5.210 4.470 -0.001 0.000 0.269 199 S C 0.355 174.852 174.600 -0.172 0.000 1.157 199 S CA -0.204 57.860 58.200 -0.227 0.000 0.824 199 S CB 1.167 64.132 63.200 -0.392 0.000 1.126 199 S HN 2.290 nan 8.310 nan 0.000 0.464 200 G N 1.071 109.631 108.800 -0.400 0.000 2.386 200 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.295 200 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.295 200 G C 0.542 175.015 174.900 -0.712 0.000 0.979 200 G CA 0.514 45.032 45.100 -0.971 0.000 1.193 200 G HN 1.778 nan 8.290 nan 0.000 0.508 201 I N -1.957 118.489 120.570 -0.206 0.000 2.614 201 I HA -0.068 4.101 4.170 -0.001 0.000 0.258 201 I C 2.196 178.202 176.117 -0.185 0.000 1.189 201 I CA 1.362 62.617 61.300 -0.074 0.000 1.462 201 I CB -0.393 37.646 38.000 0.064 0.000 1.092 201 I HN 0.483 nan 8.210 nan 0.000 0.442 202 Y N 0.839 121.064 120.300 -0.125 0.000 2.688 202 Y HA 0.183 4.732 4.550 -0.001 0.000 0.311 202 Y C 1.982 177.685 175.900 -0.329 0.000 1.185 202 Y CA 0.002 57.973 58.100 -0.215 0.000 1.336 202 Y CB -0.977 37.319 38.460 -0.272 0.000 1.015 202 Y HN 0.082 nan 8.280 nan 0.000 0.522 203 R N -0.302 119.940 120.500 -0.430 0.000 2.365 203 R HA 0.171 4.511 4.340 -0.001 0.000 0.223 203 R C 0.456 176.694 176.300 -0.104 0.000 0.899 203 R CA -0.201 55.745 56.100 -0.257 0.000 1.059 203 R CB 0.238 30.331 30.300 -0.345 0.000 1.086 203 R HN 0.233 nan 8.270 nan 0.000 0.522 204 L N 1.463 122.607 121.223 -0.130 0.000 2.821 204 L HA -0.010 4.330 4.340 -0.001 0.000 0.254 204 L C 0.377 177.166 176.870 -0.135 0.000 1.151 204 L CA 1.018 55.768 54.840 -0.150 0.000 0.937 204 L CB -1.398 40.522 42.059 -0.231 0.000 1.141 204 L HN 0.152 nan 8.230 nan 0.000 0.425 205 Q N -0.979 118.788 119.800 -0.056 0.000 2.450 205 Q HA -0.202 4.138 4.340 -0.001 0.000 0.255 205 Q C 0.678 176.651 176.000 -0.045 0.000 1.003 205 Q CA 1.209 56.993 55.803 -0.031 0.000 1.097 205 Q CB -1.456 27.252 28.738 -0.049 0.000 1.544 205 Q HN 0.634 nan 8.270 nan 0.000 0.531 206 G N -1.772 106.998 108.800 -0.049 0.000 3.211 206 G HA2 0.670 4.629 3.960 -0.001 0.000 0.262 206 G HA3 0.670 4.629 3.960 -0.001 0.000 0.262 206 G C -0.711 174.184 174.900 -0.008 0.000 1.352 206 G CA -0.178 44.895 45.100 -0.044 0.000 1.004 206 G HN 0.413 nan 8.290 nan 0.000 0.559 207 S N 0.430 116.126 115.700 -0.007 0.000 2.584 207 S HA 0.386 4.855 4.470 -0.001 0.000 0.273 207 S C -1.250 173.359 174.600 0.015 0.000 1.311 207 S CA -0.805 57.401 58.200 0.009 0.000 1.034 207 S CB 2.115 65.319 63.200 0.006 0.000 0.939 207 S HN 0.405 nan 8.310 nan 0.000 0.513 208 P HA -0.202 nan 4.420 nan 0.000 0.219 208 P C 0.908 178.227 177.300 0.031 0.000 1.144 208 P CA 1.410 64.532 63.100 0.037 0.000 0.806 208 P CB 0.169 31.892 31.700 0.038 0.000 0.771 209 E N -0.199 120.014 120.200 0.021 0.000 2.276 209 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 209 E C 1.874 178.483 176.600 0.016 0.000 0.983 209 E CA 0.232 56.644 56.400 0.019 0.000 0.861 209 E CB 0.077 29.786 29.700 0.015 0.000 0.817 209 E HN 0.211 nan 8.360 nan 0.000 0.485 210 E N 0.172 120.377 120.200 0.009 0.000 2.086 210 E HA -0.066 4.283 4.350 -0.001 0.000 0.190 210 E C 1.831 178.437 176.600 0.010 0.000 0.975 210 E CA 0.574 56.977 56.400 0.005 0.000 0.813 210 E CB 0.162 29.853 29.700 -0.016 0.000 0.768 210 E HN 0.203 nan 8.360 nan 0.000 0.457 211 N N 1.218 119.912 118.700 -0.011 0.000 2.120 211 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 211 N C 1.822 177.335 175.510 0.005 0.000 1.024 211 N CA 0.675 53.709 53.050 -0.026 0.000 0.852 211 N CB -0.257 38.205 38.487 -0.041 0.000 1.003 211 N HN 0.145 nan 8.380 nan 0.000 0.424 212 L N 1.340 122.574 121.223 0.019 0.000 2.083 212 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 212 L C 2.058 178.936 176.870 0.013 0.000 1.083 212 L CA 1.359 56.215 54.840 0.026 0.000 0.752 212 L CB -1.013 41.069 42.059 0.039 0.000 0.899 212 L HN 0.058 nan 8.230 nan 0.000 0.433 213 A N -0.911 121.922 122.820 0.022 0.000 1.930 213 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 213 A C 2.104 179.689 177.584 0.001 0.000 1.175 213 A CA 1.422 53.468 52.037 0.014 0.000 0.627 213 A CB -0.821 18.193 19.000 0.024 0.000 0.815 213 A HN 0.493 nan 8.150 nan 0.000 0.443 214 F N 0.734 120.602 119.950 -0.137 0.000 2.293 214 F HA 0.141 4.668 4.527 0.000 0.000 0.297 214 F C 2.377 178.009 175.800 -0.281 0.000 1.089 214 F CA 0.867 58.746 58.000 -0.201 0.000 1.377 214 F CB -0.200 38.656 39.000 -0.241 0.000 1.051 214 F HN 0.226 nan 8.300 nan 0.000 0.511 215 A N 0.499 123.202 122.820 -0.194 0.000 1.972 215 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 215 A C 2.153 179.639 177.584 -0.164 0.000 1.169 215 A CA 1.692 53.484 52.037 -0.408 0.000 0.635 215 A CB -0.684 18.179 19.000 -0.229 0.000 0.810 215 A HN 0.390 nan 8.150 nan 0.000 0.446 216 R N -0.208 120.230 120.500 -0.105 0.000 2.066 216 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 216 R C 2.208 178.458 176.300 -0.083 0.000 1.131 216 R CA 1.945 58.017 56.100 -0.046 0.000 0.955 216 R CB -0.539 29.739 30.300 -0.036 0.000 0.851 216 R HN 0.521 nan 8.270 nan 0.000 0.432 217 Q N -0.007 119.679 119.800 -0.191 0.000 2.046 217 Q HA -0.011 4.329 4.340 -0.001 0.000 0.200 217 Q C 2.119 177.993 176.000 -0.210 0.000 0.975 217 Q CA 1.691 57.371 55.803 -0.204 0.000 0.836 217 Q CB -0.565 28.004 28.738 -0.282 0.000 0.896 217 Q HN 0.434 nan 8.270 nan 0.000 0.428 218 A N 1.361 123.922 122.820 -0.431 0.000 1.917 218 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 218 A C 2.216 179.930 177.584 0.218 0.000 1.182 218 A CA 1.249 53.172 52.037 -0.191 0.000 0.633 218 A CB -0.879 17.845 19.000 -0.460 0.000 0.819 218 A HN 0.329 nan 8.150 nan 0.000 0.448 219 L N -0.664 120.695 121.223 0.226 0.000 1.976 219 L HA -0.266 4.074 4.340 -0.001 0.000 0.209 219 L C 2.751 179.722 176.870 0.168 0.000 1.071 219 L CA 1.988 56.991 54.840 0.271 0.000 0.746 219 L CB -0.472 41.737 42.059 0.249 0.000 0.890 219 L HN 0.547 nan 8.230 nan 0.000 0.432 220 C N -0.491 118.868 119.300 0.099 0.000 2.401 220 C HA -0.215 4.245 4.460 -0.001 0.000 0.276 220 C C 3.027 178.065 174.990 0.079 0.000 1.233 220 C CA 0.841 59.901 59.018 0.070 0.000 1.753 220 C CB -1.280 26.479 27.740 0.032 0.000 2.029 220 C HN 0.702 nan 8.230 nan 0.000 0.478 221 A N -0.447 122.430 122.820 0.095 0.000 1.897 221 A HA -0.024 4.295 4.320 -0.001 0.000 0.215 221 A C 1.981 179.638 177.584 0.123 0.000 1.181 221 A CA 1.226 53.323 52.037 0.100 0.000 0.620 221 A CB -0.528 18.555 19.000 0.138 0.000 0.821 221 A HN 0.424 nan 8.150 nan 0.000 0.443 222 L N 0.115 121.458 121.223 0.200 0.000 1.976 222 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 222 L C 2.471 179.461 176.870 0.201 0.000 1.071 222 L CA 2.428 57.412 54.840 0.240 0.000 0.746 222 L CB -0.794 41.460 42.059 0.325 0.000 0.890 222 L HN 0.629 nan 8.230 nan 0.000 0.432 223 E N -0.806 119.492 120.200 0.164 0.000 2.209 223 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 223 E C 1.990 178.637 176.600 0.079 0.000 0.993 223 E CA 1.010 57.483 56.400 0.121 0.000 0.819 223 E CB 0.032 29.795 29.700 0.105 0.000 0.745 223 E HN 0.497 nan 8.360 nan 0.000 0.477 224 A N -0.021 122.841 122.820 0.069 0.000 2.015 224 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 224 A C 1.966 179.574 177.584 0.040 0.000 1.163 224 A CA 1.527 53.590 52.037 0.042 0.000 0.646 224 A CB -0.529 18.489 19.000 0.031 0.000 0.806 224 A HN 0.501 nan 8.150 nan 0.000 0.448 225 H N -3.630 115.356 119.070 -0.139 0.000 2.557 225 H HA 0.106 4.661 4.556 -0.001 0.000 0.281 225 H C 1.281 176.373 175.328 -0.393 0.000 0.990 225 H CA 0.648 56.512 56.048 -0.308 0.000 1.278 225 H CB 0.471 29.947 29.762 -0.476 0.000 1.451 225 H HN 0.504 nan 8.280 nan 0.000 0.516 226 Y N 0.179 120.389 120.300 -0.151 0.000 2.500 226 Y HA 0.305 4.854 4.550 -0.001 0.000 0.284 226 Y C 1.264 177.059 175.900 -0.175 0.000 1.118 226 Y CA 0.888 58.836 58.100 -0.253 0.000 1.241 226 Y CB 0.799 39.115 38.460 -0.240 0.000 1.171 226 Y HN 0.358 nan 8.280 nan 0.000 0.540 227 G N -0.382 108.455 108.800 0.062 0.000 2.629 227 G HA2 0.098 4.057 3.960 -0.001 0.000 0.686 227 G HA3 0.098 4.057 3.960 -0.001 0.000 0.686 227 G C 0.662 175.587 174.900 0.040 0.000 1.232 227 G CA -0.421 44.696 45.100 0.028 0.000 0.803 227 G HN 0.486 nan 8.290 nan 0.000 0.638 228 A N -0.131 122.719 122.820 0.050 0.000 1.972 228 A HA 0.056 4.376 4.320 -0.001 0.000 0.219 228 A C 1.858 179.487 177.584 0.075 0.000 1.169 228 A CA 2.320 54.401 52.037 0.074 0.000 0.635 228 A CB -0.264 18.782 19.000 0.077 0.000 0.810 228 A HN 1.046 nan 8.150 nan 0.000 0.446 229 E N -0.964 119.263 120.200 0.045 0.000 2.526 229 E HA -0.050 4.300 4.350 -0.001 0.000 0.198 229 E C 0.931 177.539 176.600 0.014 0.000 1.091 229 E CA 0.079 56.514 56.400 0.059 0.000 0.880 229 E CB 0.052 29.774 29.700 0.037 0.000 0.873 229 E HN 0.309 nan 8.360 nan 0.000 0.527 230 R N -0.497 119.966 120.500 -0.062 0.000 2.531 230 R HA 0.224 4.564 4.340 -0.001 0.000 0.316 230 R C -0.476 175.801 176.300 -0.039 0.000 0.955 230 R CA -0.090 55.841 56.100 -0.281 0.000 1.120 230 R CB 0.590 30.598 30.300 -0.487 0.000 1.361 230 R HN 0.044 nan 8.270 nan 0.000 0.534 234 G N 1.597 109.701 108.800 -1.160 0.000 2.519 234 G HA2 0.456 4.416 3.960 -0.001 0.000 0.307 234 G HA3 0.456 4.416 3.960 -0.001 0.000 0.307 234 G C 0.219 173.952 174.900 -1.946 0.000 1.266 234 G CA -0.211 44.160 45.100 -1.215 0.000 0.970 234 G HN 0.908 nan 8.290 nan 0.000 0.481 235 S N -0.022 114.791 115.700 -1.479 0.000 2.456 235 S HA 0.065 4.534 4.470 -0.001 0.000 0.224 235 S C 1.070 175.398 174.600 -0.453 0.000 1.035 235 S CA 1.199 58.757 58.200 -1.070 0.000 0.940 235 S CB 0.038 62.577 63.200 -1.103 0.000 0.799 235 S HN 0.808 nan 8.310 nan 0.000 0.508 236 D N -0.820 119.368 120.400 -0.353 0.000 3.076 236 D HA -0.170 4.469 4.640 -0.001 0.000 0.218 236 D C -0.430 175.715 176.300 -0.257 0.000 1.156 236 D CA 0.854 54.769 54.000 -0.141 0.000 0.921 236 D CB -2.106 38.633 40.800 -0.102 0.000 1.113 236 D HN 0.704 nan 8.370 nan 0.000 0.418 237 W N 1.127 122.046 121.300 -0.634 0.000 2.209 237 W HA 0.257 4.916 4.660 -0.001 0.000 0.344 237 W C -1.475 174.911 176.519 -0.222 0.000 1.285 237 W CA -0.620 56.300 57.345 -0.708 0.000 1.267 237 W CB 0.521 29.881 29.460 -0.167 0.000 1.167 237 W HN 0.003 nan 8.180 nan 0.000 0.574 238 P HA -0.051 nan 4.420 nan 0.000 0.255 238 P C -1.227 175.788 177.300 -0.475 0.000 1.357 238 P CA 0.530 62.734 63.100 -1.494 0.000 0.839 238 P CB -0.476 30.324 31.700 -1.500 0.000 1.356 239 H N -1.510 117.547 119.070 -0.023 0.000 3.006 239 H HA -0.098 4.457 4.556 -0.001 0.000 0.340 239 H C 0.072 175.501 175.328 0.168 0.000 1.118 239 H CA 0.512 56.640 56.048 0.133 0.000 1.110 239 H CB -2.798 26.925 29.762 -0.066 0.000 1.608 239 H HN 0.196 nan 8.280 nan 0.000 0.395 240 T N -1.120 113.637 114.554 0.338 0.000 2.919 240 T HA 0.305 4.654 4.350 -0.001 0.000 0.302 240 T C 0.997 175.875 174.700 0.296 0.000 1.031 240 T CA -0.097 62.197 62.100 0.323 0.000 1.127 240 T CB 1.666 70.707 68.868 0.289 0.000 0.952 240 T HN 0.773 nan 8.240 nan 0.000 0.540 241 Q N -0.128 119.759 119.800 0.146 0.000 2.374 241 Q HA -0.192 4.147 4.340 -0.001 0.000 0.218 241 Q C 0.003 175.769 176.000 -0.390 0.000 0.691 241 Q CA 1.572 57.329 55.803 -0.076 0.000 1.340 241 Q CB -1.374 27.318 28.738 -0.076 0.000 1.498 241 Q HN 0.951 nan 8.270 nan 0.000 0.739 242 H N -2.493 116.613 119.070 0.060 0.000 3.043 242 H HA 0.099 4.655 4.556 -0.000 0.000 0.244 242 H C 0.402 175.650 175.328 -0.134 0.000 1.199 242 H CA 0.177 56.196 56.048 -0.049 0.000 0.956 242 H CB 0.771 30.467 29.762 -0.110 0.000 2.305 242 H HN 0.160 nan 8.280 nan 0.000 0.665 243 E N 0.867 121.052 120.200 -0.025 0.000 2.110 243 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 243 E C 1.932 178.463 176.600 -0.114 0.000 0.988 243 E CA 1.482 57.810 56.400 -0.119 0.000 0.804 243 E CB 0.190 29.740 29.700 -0.250 0.000 0.745 243 E HN 0.178 nan 8.360 nan 0.000 0.458 244 S N 0.688 116.340 115.700 -0.081 0.000 2.402 244 S HA -0.129 4.341 4.470 -0.001 0.000 0.229 244 S C 1.496 176.058 174.600 -0.063 0.000 1.021 244 S CA 1.303 59.466 58.200 -0.062 0.000 0.974 244 S CB -0.154 63.021 63.200 -0.043 0.000 0.800 244 S HN 0.323 nan 8.310 nan 0.000 0.484 245 E N 0.239 120.393 120.200 -0.077 0.000 2.251 245 E HA 0.167 4.517 4.350 -0.001 0.000 0.194 245 E C -0.123 176.369 176.600 -0.179 0.000 0.964 245 E CA 0.160 56.507 56.400 -0.089 0.000 0.868 245 E CB 0.380 30.055 29.700 -0.041 0.000 0.828 245 E HN 0.180 nan 8.360 nan 0.000 0.481 246 V N 1.049 120.780 119.914 -0.306 0.000 2.715 246 V HA 0.552 4.671 4.120 -0.001 0.000 0.310 246 V C -0.235 175.555 176.094 -0.506 0.000 1.054 246 V CA -0.802 61.186 62.300 -0.519 0.000 0.928 246 V CB 1.810 33.008 31.823 -1.041 0.000 1.007 246 V HN 0.216 nan 8.190 nan 0.000 0.437 247 S N 1.960 117.386 115.700 -0.457 0.000 2.651 247 S HA 0.573 5.042 4.470 -0.001 0.000 0.279 247 S C 0.280 174.883 174.600 0.006 0.000 1.148 247 S CA -0.567 57.561 58.200 -0.120 0.000 0.837 247 S CB 1.465 64.706 63.200 0.068 0.000 1.138 247 S HN 0.496 nan 8.310 nan 0.000 0.478 248 F N 1.725 121.840 119.950 0.275 0.000 2.091 248 F HA 0.021 4.547 4.527 -0.001 0.000 0.299 248 F C 2.400 178.154 175.800 -0.077 0.000 1.103 248 F CA 2.488 60.581 58.000 0.155 0.000 1.228 248 F CB -0.713 38.217 39.000 -0.117 0.000 0.984 248 F HN 0.865 nan 8.300 nan 0.000 0.477 249 G N -1.032 107.879 108.800 0.185 0.000 2.421 249 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.216 249 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.216 249 G C 1.709 176.740 174.900 0.218 0.000 1.171 249 G CA 1.061 46.347 45.100 0.310 0.000 0.775 249 G HN 0.487 nan 8.290 nan 0.000 0.543 250 S N 0.959 116.731 115.700 0.121 0.000 2.442 250 S HA 0.214 4.684 4.470 -0.001 0.000 0.236 250 S C 2.486 177.150 174.600 0.106 0.000 1.007 250 S CA 1.422 59.666 58.200 0.074 0.000 0.965 250 S CB -0.236 62.952 63.200 -0.020 0.000 0.773 250 S HN 0.568 nan 8.310 nan 0.000 0.504 251 A N 1.441 124.330 122.820 0.114 0.000 1.897 251 A HA 0.180 4.499 4.320 -0.001 0.000 0.215 251 A C 2.385 180.195 177.584 0.378 0.000 1.181 251 A CA 1.326 53.511 52.037 0.247 0.000 0.620 251 A CB -0.990 18.156 19.000 0.244 0.000 0.821 251 A HN 0.455 nan 8.150 nan 0.000 0.443 252 V N 0.404 120.507 119.914 0.315 0.000 2.343 252 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 252 V C 2.335 178.606 176.094 0.295 0.000 1.051 252 V CA 2.238 64.705 62.300 0.277 0.000 1.036 252 V CB -1.005 31.023 31.823 0.343 0.000 0.654 252 V HN 0.618 nan 8.190 nan 0.000 0.451 253 E N -0.166 120.181 120.200 0.245 0.000 2.130 253 E HA -0.300 4.050 4.350 -0.001 0.000 0.196 253 E C 2.318 179.021 176.600 0.170 0.000 0.998 253 E CA 1.499 58.008 56.400 0.182 0.000 0.806 253 E CB -0.163 29.625 29.700 0.146 0.000 0.738 253 E HN 0.681 nan 8.360 nan 0.000 0.459 254 Q N -0.505 119.425 119.800 0.218 0.000 2.230 254 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 254 Q C 1.878 178.025 176.000 0.245 0.000 0.963 254 Q CA 0.791 56.722 55.803 0.214 0.000 0.866 254 Q CB -0.063 28.829 28.738 0.258 0.000 0.931 254 Q HN 0.302 nan 8.270 nan 0.000 0.452 255 F N 1.997 122.039 119.950 0.154 0.000 2.084 255 F HA -0.150 4.377 4.527 0.001 0.000 0.296 255 F C 1.987 177.809 175.800 0.037 0.000 1.111 255 F CA 1.195 59.246 58.000 0.086 0.000 1.224 255 F CB 0.114 39.006 39.000 -0.179 0.000 0.991 255 F HN -0.056 nan 8.300 nan 0.000 0.471 256 E N 0.948 121.116 120.200 -0.052 0.000 2.171 256 E HA -0.254 4.096 4.350 -0.001 0.000 0.197 256 E C 2.361 178.872 176.600 -0.147 0.000 0.997 256 E CA 1.195 57.506 56.400 -0.149 0.000 0.810 256 E CB -0.734 28.986 29.700 0.035 0.000 0.738 256 E HN 0.572 nan 8.360 nan 0.000 0.467 257 A N 1.510 124.298 122.820 -0.053 0.000 1.969 257 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 257 A C 2.345 179.895 177.584 -0.057 0.000 1.169 257 A CA 0.747 52.767 52.037 -0.029 0.000 0.635 257 A CB -0.669 18.348 19.000 0.027 0.000 0.810 257 A HN 0.157 nan 8.150 nan 0.000 0.445 258 L N -0.855 120.316 121.223 -0.088 0.000 2.129 258 L HA -0.120 4.220 4.340 -0.001 0.000 0.212 258 L C 1.657 178.468 176.870 -0.098 0.000 1.087 258 L CA 0.890 55.688 54.840 -0.070 0.000 0.757 258 L CB -0.908 41.108 42.059 -0.071 0.000 0.896 258 L HN 0.636 nan 8.230 nan 0.000 0.434 259 G N -0.472 108.233 108.800 -0.158 0.000 2.326 259 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.286 259 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.286 259 G C -0.070 174.761 174.900 -0.114 0.000 1.096 259 G CA -0.142 44.886 45.100 -0.120 0.000 1.003 259 G HN 0.300 nan 8.290 nan 0.000 0.503 260 C N 1.490 120.680 119.300 -0.183 0.000 2.452 260 C HA 0.714 5.173 4.460 -0.001 0.000 0.379 260 C C 1.564 176.513 174.990 -0.068 0.000 1.275 260 C CA -0.008 58.942 59.018 -0.113 0.000 2.056 260 C CB 0.461 28.117 27.740 -0.139 0.000 2.506 260 C HN 1.202 nan 8.230 nan 0.000 0.560 261 S N 2.756 118.443 115.700 -0.022 0.000 2.576 261 S HA 0.271 4.741 4.470 -0.001 0.000 0.272 261 S C 1.175 175.781 174.600 0.010 0.000 1.352 261 S CA 0.069 58.266 58.200 -0.006 0.000 1.021 261 S CB 0.591 63.794 63.200 0.006 0.000 0.887 261 S HN 1.025 nan 8.310 nan 0.000 0.542 262 A N 1.525 124.352 122.820 0.011 0.000 1.958 262 A HA -0.203 4.117 4.320 -0.001 0.000 0.221 262 A C 2.358 179.967 177.584 0.042 0.000 1.178 262 A CA 1.987 54.038 52.037 0.024 0.000 0.642 262 A CB -1.055 17.954 19.000 0.015 0.000 0.816 262 A HN 0.928 nan 8.150 nan 0.000 0.453 263 Q N -0.897 118.926 119.800 0.039 0.000 1.993 263 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 263 Q C 2.227 178.269 176.000 0.071 0.000 0.984 263 Q CA 1.472 57.304 55.803 0.048 0.000 0.837 263 Q CB -0.324 28.439 28.738 0.040 0.000 0.902 263 Q HN 0.703 nan 8.270 nan 0.000 0.423 264 L N 0.636 121.904 121.223 0.075 0.000 2.079 264 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 264 L C 2.560 179.526 176.870 0.160 0.000 1.081 264 L CA 1.208 56.112 54.840 0.107 0.000 0.752 264 L CB -0.165 41.951 42.059 0.094 0.000 0.896 264 L HN 0.238 nan 8.230 nan 0.000 0.433 265 R N -0.821 119.779 120.500 0.167 0.000 2.096 265 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 265 R C 2.120 178.536 176.300 0.194 0.000 1.127 265 R CA 1.032 57.302 56.100 0.284 0.000 0.968 265 R CB -0.253 30.202 30.300 0.259 0.000 0.861 265 R HN 0.487 nan 8.270 nan 0.000 0.440 266 Q N -0.138 119.736 119.800 0.123 0.000 2.230 266 Q HA -0.004 4.335 4.340 -0.001 0.000 0.202 266 Q C 1.967 178.031 176.000 0.107 0.000 0.963 266 Q CA 1.350 57.206 55.803 0.088 0.000 0.866 266 Q CB 0.013 28.789 28.738 0.063 0.000 0.931 266 Q HN 0.326 nan 8.270 nan 0.000 0.452 267 A N 0.507 123.404 122.820 0.127 0.000 1.874 267 A HA -0.026 4.294 4.320 -0.001 0.000 0.214 267 A C 2.133 179.822 177.584 0.177 0.000 1.189 267 A CA 0.617 52.738 52.037 0.140 0.000 0.615 267 A CB -0.504 18.573 19.000 0.129 0.000 0.830 267 A HN 0.288 nan 8.150 nan 0.000 0.443 268 L N -0.565 120.786 121.223 0.212 0.000 2.291 268 L HA -0.008 4.331 4.340 -0.001 0.000 0.214 268 L C 1.749 178.764 176.870 0.241 0.000 1.120 268 L CA 0.626 55.624 54.840 0.264 0.000 0.799 268 L CB -0.277 42.010 42.059 0.379 0.000 0.925 268 L HN 0.339 nan 8.230 nan 0.000 0.446 269 L N -1.662 119.658 121.223 0.162 0.000 2.664 269 L HA 0.122 4.461 4.340 -0.001 0.000 0.233 269 L C 1.253 178.202 176.870 0.131 0.000 1.113 269 L CA 0.048 54.965 54.840 0.128 0.000 0.896 269 L CB 0.643 42.676 42.059 -0.044 0.000 1.163 269 L HN 0.214 nan 8.230 nan 0.000 0.497 270 L N -1.751 119.545 121.223 0.121 0.000 2.208 270 L HA 0.233 4.572 4.340 -0.001 0.000 0.133 270 L C 1.148 178.091 176.870 0.120 0.000 1.385 270 L CA 0.739 55.635 54.840 0.094 0.000 1.030 270 L CB -0.323 41.767 42.059 0.051 0.000 2.075 270 L HN -0.181 nan 8.230 nan 0.000 0.482 271 D N 0.170 120.638 120.400 0.113 0.000 2.269 271 D HA -0.228 4.412 4.640 -0.001 0.000 0.191 271 D C 1.743 178.139 176.300 0.160 0.000 1.007 271 D CA 2.633 56.706 54.000 0.122 0.000 0.855 271 D CB -0.555 40.309 40.800 0.107 0.000 0.979 271 D HN 0.463 nan 8.370 nan 0.000 0.452 272 T N 0.505 115.169 114.554 0.184 0.000 2.580 272 T HA -0.196 4.154 4.350 -0.001 0.000 0.265 272 T C 1.986 176.836 174.700 0.249 0.000 1.063 272 T CA 2.237 64.479 62.100 0.236 0.000 1.170 272 T CB -0.743 68.280 68.868 0.259 0.000 0.863 272 T HN 0.276 nan 8.240 nan 0.000 0.418 273 A N 1.488 124.470 122.820 0.270 0.000 1.948 273 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 273 A C 2.276 180.130 177.584 0.449 0.000 1.177 273 A CA 2.180 54.445 52.037 0.380 0.000 0.636 273 A CB -0.723 18.462 19.000 0.308 0.000 0.815 273 A HN 0.492 nan 8.150 nan 0.000 0.449 274 R N -0.545 120.151 120.500 0.326 0.000 2.152 274 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 274 R C 2.118 178.563 176.300 0.242 0.000 1.117 274 R CA 1.382 57.689 56.100 0.346 0.000 0.981 274 R CB -0.329 30.090 30.300 0.199 0.000 0.870 274 R HN 0.473 nan 8.270 nan 0.000 0.451 275 A N 0.934 123.854 122.820 0.168 0.000 1.835 275 A HA -0.078 4.241 4.320 -0.001 0.000 0.213 275 A C 1.964 179.521 177.584 -0.046 0.000 1.210 275 A CA 0.724 52.812 52.037 0.084 0.000 0.605 275 A CB -0.740 18.334 19.000 0.123 0.000 0.860 275 A HN 0.322 nan 8.150 nan 0.000 0.447 276 L N -1.210 119.902 121.223 -0.186 0.000 2.043 276 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 276 L C 1.550 178.001 176.870 -0.698 0.000 1.075 276 L CA 1.937 56.384 54.840 -0.656 0.000 0.752 276 L CB -0.512 40.853 42.059 -1.155 0.000 0.891 276 L HN 0.395 nan 8.230 nan 0.000 0.432 277 F N -0.102 119.720 119.950 -0.214 0.000 2.660 277 F HA 0.403 4.929 4.527 -0.001 0.000 0.302 277 F C 1.522 177.092 175.800 -0.383 0.000 1.103 277 F CA 0.067 57.900 58.000 -0.278 0.000 1.340 277 F CB -0.683 38.155 39.000 -0.269 0.000 1.048 277 F HN 0.080 nan 8.300 nan 0.000 0.551 278 G N 1.043 109.780 108.800 -0.105 0.000 2.325 278 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.274 278 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.274 278 G C -0.100 174.688 174.900 -0.186 0.000 0.921 278 G CA -0.137 44.903 45.100 -0.101 0.000 1.340 278 G HN 0.343 nan 8.290 nan 0.000 0.447 279 F N 0.508 120.463 119.950 0.009 0.000 2.916 279 F HA 0.232 4.759 4.527 -0.001 0.000 0.294 279 F C 1.316 177.070 175.800 -0.078 0.000 1.189 279 F CA -0.835 57.123 58.000 -0.070 0.000 1.369 279 F CB 0.347 39.268 39.000 -0.132 0.000 0.961 279 F HN 0.436 nan 8.300 nan 0.000 0.508 280 E N 1.460 121.710 120.200 0.082 0.000 2.126 280 E HA -0.084 4.265 4.350 -0.001 0.000 0.261 280 E C 0.911 177.538 176.600 0.045 0.000 1.180 280 E CA 0.215 56.648 56.400 0.055 0.000 1.055 280 E CB -0.000 29.717 29.700 0.029 0.000 1.088 280 E HN 0.623 nan 8.360 nan 0.000 0.444 281 L N 1.287 122.536 121.223 0.043 0.000 2.664 281 L HA 0.138 4.478 4.340 -0.001 0.000 0.198 281 L C 0.696 177.581 176.870 0.025 0.000 1.057 281 L CA -0.036 54.821 54.840 0.028 0.000 0.871 281 L CB 0.451 42.520 42.059 0.016 0.000 1.364 281 L HN 0.535 nan 8.230 nan 0.000 0.483 282 E N 0.000 120.218 120.200 0.029 0.000 2.725 282 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 282 E CA 0.000 56.425 56.400 0.041 0.000 0.976 282 E CB 0.000 29.723 29.700 0.038 0.000 0.812 282 E HN 0.000 nan 8.360 nan 0.000 0.440