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 1n2t_1_A DATA FIRST_RESID 8 DATA SEQUENCE TPDRHQFPGL ANKTYFNFGG QGILPTVALE AITAMYGYLQ ENGPFSIAAN DATA SEQUENCE QHIQQLIAQL RQALAETFNV DPNTITITDN VTTGCDIVLW GLDWHQGDEI DATA SEQUENCE LLTDCEHPGI IAIVQAIAAR FGITYRFFPV AATLNQGDAA AVLANHLGPK DATA SEQUENCE TRLVILSHLL WNTGQVLPLA EIMAVCRRHQ GNYPVRVLVD GAQSAGSLPL DATA SEQUENCE DFSRLEVDYY AFTGHAWFAG PAGVGGLYIH GDCLGEINPT YVGWRSITYG DATA SEQUENCE AKGEPTGWAE GGKRFEVATS AYPQYAGLLA ALQLHQRQGT AEERYQAICQ DATA SEQUENCE RSEFLWRGLN QLPHVHCLAT SAPQAGLVSF TVDSPLGHRA IVQKLEEQRI DATA SEQUENCE YLRTIADPDC IRACCHYITD EEEINHLLAR LADFG 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.713 174.700 0.022 0.000 1.109 8 T CA 0.000 62.101 62.100 0.002 0.000 1.349 8 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 9 P HA 0.438 nan 4.420 nan 0.000 0.275 9 P C -0.933 176.400 177.300 0.055 0.000 1.228 9 P CA -0.213 62.961 63.100 0.124 0.000 0.786 9 P CB 0.990 32.806 31.700 0.194 0.000 0.927 10 D N 1.915 122.370 120.400 0.093 0.000 2.522 10 D HA 0.082 4.721 4.640 -0.002 0.000 0.218 10 D C 1.198 177.551 176.300 0.089 0.000 1.149 10 D CA -0.261 53.747 54.000 0.013 0.000 0.981 10 D CB 0.116 40.935 40.800 0.031 0.000 1.041 10 D HN 0.202 nan 8.370 nan 0.000 0.518 11 R N 0.650 121.158 120.500 0.015 0.000 2.159 11 R HA -0.130 4.209 4.340 -0.002 0.000 0.237 11 R C 1.360 177.816 176.300 0.260 0.000 1.131 11 R CA 1.113 57.293 56.100 0.133 0.000 0.982 11 R CB -0.104 30.232 30.300 0.060 0.000 0.868 11 R HN 0.638 nan 8.270 nan 0.000 0.453 12 H N -0.319 118.815 119.070 0.107 0.000 2.489 12 H HA -0.057 4.498 4.556 -0.002 0.000 0.293 12 H C 1.724 177.068 175.328 0.028 0.000 1.066 12 H CA 0.194 56.279 56.048 0.060 0.000 1.305 12 H CB 0.277 30.058 29.762 0.032 0.000 1.386 12 H HN 0.150 nan 8.280 nan 0.000 0.551 13 Q N 0.237 120.109 119.800 0.120 0.000 2.369 13 Q HA -0.044 4.295 4.340 -0.002 0.000 0.206 13 Q C -0.213 175.580 176.000 -0.346 0.000 0.963 13 Q CA 0.794 56.511 55.803 -0.144 0.000 0.894 13 Q CB 0.214 28.781 28.738 -0.286 0.000 0.965 13 Q HN 0.436 nan 8.270 nan 0.000 0.475 14 F N 1.653 121.619 119.950 0.027 0.000 2.371 14 F HA 0.248 4.774 4.527 -0.001 0.000 0.343 14 F C -1.400 174.401 175.800 0.002 0.000 1.150 14 F CA -2.220 55.784 58.000 0.006 0.000 1.220 14 F CB 1.195 40.195 39.000 -0.001 0.000 1.475 14 F HN -0.079 nan 8.300 nan 0.000 0.521 15 P HA -0.177 nan 4.420 nan 0.000 0.218 15 P C 1.698 179.016 177.300 0.030 0.000 1.146 15 P CA 1.417 64.547 63.100 0.050 0.000 0.813 15 P CB 0.249 31.953 31.700 0.007 0.000 0.778 16 G N 0.125 108.933 108.800 0.013 0.000 2.470 16 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.220 16 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.220 16 G C 1.637 176.492 174.900 -0.075 0.000 1.121 16 G CA 0.205 45.264 45.100 -0.068 0.000 0.766 16 G HN 0.253 nan 8.290 nan 0.000 0.553 17 L N 0.461 121.683 121.223 -0.003 0.000 2.093 17 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 17 L C 3.374 180.261 176.870 0.028 0.000 1.085 17 L CA 0.759 55.606 54.840 0.012 0.000 0.755 17 L CB -0.480 41.614 42.059 0.059 0.000 0.904 17 L HN 0.285 nan 8.230 nan 0.000 0.435 18 A N 0.617 123.458 122.820 0.035 0.000 1.882 18 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 18 A C 1.589 179.191 177.584 0.030 0.000 1.253 18 A CA 2.370 54.426 52.037 0.032 0.000 0.664 18 A CB -0.638 18.374 19.000 0.020 0.000 0.838 18 A HN 0.526 nan 8.150 nan 0.000 0.460 19 N N 0.329 119.047 118.700 0.030 0.000 2.453 19 N HA 0.190 4.929 4.740 -0.002 0.000 0.270 19 N C -0.430 175.132 175.510 0.087 0.000 1.195 19 N CA 0.389 53.466 53.050 0.045 0.000 0.902 19 N CB 0.318 38.827 38.487 0.036 0.000 1.186 19 N HN 0.826 nan 8.380 nan 0.000 0.510 20 K N -2.094 118.372 120.400 0.111 0.000 2.556 20 K HA 0.417 4.736 4.320 -0.002 0.000 0.289 20 K C -1.263 175.467 176.600 0.217 0.000 1.040 20 K CA -0.766 55.651 56.287 0.217 0.000 0.894 20 K CB 0.793 33.462 32.500 0.282 0.000 1.547 20 K HN -0.288 nan 8.250 nan 0.000 0.417 21 T N 1.558 116.309 114.554 0.330 0.000 3.060 21 T HA 0.212 4.561 4.350 -0.002 0.000 0.367 21 T C -1.732 173.147 174.700 0.299 0.000 1.229 21 T CA -0.392 61.877 62.100 0.283 0.000 1.104 21 T CB -0.368 68.763 68.868 0.439 0.000 1.083 21 T HN 0.437 nan 8.240 nan 0.000 0.524 22 Y N 2.124 122.368 120.300 -0.094 0.000 2.327 22 Y HA 0.457 5.006 4.550 -0.002 0.000 0.336 22 Y C -0.275 175.307 175.900 -0.530 0.000 1.035 22 Y CA -0.794 57.173 58.100 -0.223 0.000 1.165 22 Y CB 0.491 38.707 38.460 -0.406 0.000 1.181 22 Y HN 0.629 nan 8.280 nan 0.000 0.494 23 F N 3.490 123.171 119.950 -0.449 0.000 2.815 23 F HA 0.270 4.796 4.527 -0.002 0.000 0.335 23 F C 0.398 175.894 175.800 -0.507 0.000 1.179 23 F CA -0.313 57.538 58.000 -0.249 0.000 1.204 23 F CB 0.329 39.330 39.000 0.001 0.000 1.050 23 F HN 0.465 nan 8.300 nan 0.000 0.510 24 N N -0.167 117.825 118.700 -1.179 0.000 2.389 24 N HA 0.160 4.899 4.740 -0.002 0.000 0.260 24 N C 1.125 176.296 175.510 -0.565 0.000 1.191 24 N CA 0.052 52.619 53.050 -0.805 0.000 0.885 24 N CB -0.175 37.856 38.487 -0.761 0.000 1.162 24 N HN 0.175 nan 8.380 nan 0.000 0.512 25 F N 0.345 120.077 119.950 -0.362 0.000 2.202 25 F HA -0.067 4.459 4.527 -0.002 0.000 0.301 25 F C 2.464 177.797 175.800 -0.777 0.000 1.082 25 F CA 1.066 58.771 58.000 -0.491 0.000 1.313 25 F CB -0.488 37.988 39.000 -0.873 0.000 1.024 25 F HN 0.173 nan 8.300 nan 0.000 0.495 26 G N -0.376 108.120 108.800 -0.506 0.000 2.471 26 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.219 26 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.219 26 G C 1.904 176.757 174.900 -0.079 0.000 1.125 26 G CA 0.801 45.740 45.100 -0.268 0.000 0.775 26 G HN 0.510 nan 8.290 nan 0.000 0.548 27 G N -1.101 107.665 108.800 -0.056 0.000 2.471 27 G HA2 0.301 4.260 3.960 -0.002 0.000 0.211 27 G HA3 0.301 4.260 3.960 -0.002 0.000 0.211 27 G C 0.555 175.497 174.900 0.069 0.000 1.194 27 G CA 0.542 45.674 45.100 0.052 0.000 0.816 27 G HN 0.515 nan 8.290 nan 0.000 0.545 28 Q N -1.013 118.824 119.800 0.062 0.000 2.403 28 Q HA 0.491 4.830 4.340 -0.002 0.000 0.267 28 Q C -0.635 175.433 176.000 0.113 0.000 0.991 28 Q CA -0.603 55.284 55.803 0.139 0.000 0.906 28 Q CB 1.548 30.434 28.738 0.247 0.000 1.422 28 Q HN 0.339 nan 8.270 nan 0.000 0.400 29 G N 2.621 111.500 108.800 0.132 0.000 2.539 29 G HA2 0.436 4.395 3.960 -0.002 0.000 0.258 29 G HA3 0.436 4.395 3.960 -0.002 0.000 0.258 29 G C -0.184 174.787 174.900 0.119 0.000 1.202 29 G CA -0.611 44.621 45.100 0.220 0.000 0.851 29 G HN 0.639 nan 8.290 nan 0.000 0.556 30 I N 0.589 121.210 120.570 0.085 0.000 2.533 30 I HA 0.021 4.190 4.170 -0.002 0.000 0.284 30 I C 0.262 176.533 176.117 0.257 0.000 1.109 30 I CA -0.378 60.915 61.300 -0.011 0.000 1.412 30 I CB 1.140 39.104 38.000 -0.060 0.000 1.396 30 I HN 0.198 nan 8.210 nan 0.000 0.543 31 L N 10.936 132.243 121.223 0.139 0.000 2.418 31 L HA 0.302 4.641 4.340 -0.002 0.000 0.274 31 L C -1.996 174.908 176.870 0.057 0.000 1.135 31 L CA -1.094 53.826 54.840 0.134 0.000 0.870 31 L CB 0.125 42.226 42.059 0.071 0.000 1.154 31 L HN 0.357 nan 8.230 nan 0.000 0.462 32 P HA 0.124 nan 4.420 nan 0.000 0.277 32 P C 0.320 177.489 177.300 -0.218 0.000 1.240 32 P CA -0.337 62.516 63.100 -0.411 0.000 0.798 32 P CB 0.811 32.050 31.700 -0.769 0.000 0.979 33 T N 1.279 115.704 114.554 -0.215 0.000 2.653 33 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 33 T C 1.680 176.324 174.700 -0.093 0.000 1.035 33 T CA 2.402 64.433 62.100 -0.114 0.000 1.154 33 T CB -0.907 67.904 68.868 -0.095 0.000 0.862 33 T HN 0.444 nan 8.240 nan 0.000 0.441 34 V N 0.649 120.486 119.914 -0.128 0.000 2.594 34 V HA -0.032 4.087 4.120 -0.002 0.000 0.253 34 V C 2.580 178.641 176.094 -0.054 0.000 1.069 34 V CA 1.419 63.668 62.300 -0.086 0.000 1.082 34 V CB -1.528 30.233 31.823 -0.104 0.000 0.680 34 V HN 0.461 nan 8.190 nan 0.000 0.469 35 A N 0.591 123.376 122.820 -0.058 0.000 1.897 35 A HA -0.004 4.315 4.320 -0.002 0.000 0.215 35 A C 2.121 179.716 177.584 0.019 0.000 1.181 35 A CA 1.783 53.816 52.037 -0.007 0.000 0.620 35 A CB -0.615 18.393 19.000 0.014 0.000 0.821 35 A HN 0.538 nan 8.150 nan 0.000 0.443 36 L N 0.261 121.491 121.223 0.011 0.000 2.083 36 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 36 L C 2.169 179.064 176.870 0.042 0.000 1.083 36 L CA 2.190 57.051 54.840 0.034 0.000 0.752 36 L CB -0.534 41.537 42.059 0.021 0.000 0.899 36 L HN 0.515 nan 8.230 nan 0.000 0.433 37 E N -0.591 119.621 120.200 0.020 0.000 2.077 37 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 37 E C 2.165 178.791 176.600 0.043 0.000 0.989 37 E CA 1.118 57.534 56.400 0.028 0.000 0.800 37 E CB -0.295 29.410 29.700 0.009 0.000 0.746 37 E HN 0.648 nan 8.360 nan 0.000 0.452 38 A N 1.011 123.851 122.820 0.033 0.000 1.930 38 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 38 A C 2.143 179.755 177.584 0.047 0.000 1.175 38 A CA 0.913 52.971 52.037 0.037 0.000 0.627 38 A CB -0.459 18.555 19.000 0.023 0.000 0.815 38 A HN 0.118 nan 8.150 nan 0.000 0.443 39 I N -0.510 120.096 120.570 0.060 0.000 2.163 39 I HA -0.218 3.951 4.170 -0.002 0.000 0.240 39 I C 2.602 178.802 176.117 0.138 0.000 1.081 39 I CA 1.790 63.130 61.300 0.067 0.000 1.353 39 I CB -0.594 37.474 38.000 0.114 0.000 1.054 39 I HN 0.243 nan 8.210 nan 0.000 0.407 40 T N 0.772 115.432 114.554 0.178 0.000 2.746 40 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 40 T C 2.009 176.823 174.700 0.191 0.000 1.039 40 T CA 1.450 63.684 62.100 0.223 0.000 1.142 40 T CB -0.354 68.593 68.868 0.132 0.000 0.866 40 T HN 0.475 nan 8.240 nan 0.000 0.444 41 A N 1.307 124.203 122.820 0.127 0.000 1.972 41 A HA -0.010 4.309 4.320 -0.002 0.000 0.219 41 A C 2.293 179.965 177.584 0.147 0.000 1.169 41 A CA 1.153 53.263 52.037 0.122 0.000 0.635 41 A CB -0.523 18.534 19.000 0.095 0.000 0.810 41 A HN 0.287 nan 8.150 nan 0.000 0.446 42 M N -1.750 117.909 119.600 0.097 0.000 2.200 42 M HA -0.058 4.421 4.480 -0.002 0.000 0.265 42 M C 1.959 178.309 176.300 0.083 0.000 1.066 42 M CA 1.287 56.630 55.300 0.071 0.000 1.127 42 M CB -1.069 31.500 32.600 -0.051 0.000 1.379 42 M HN 0.615 nan 8.290 nan 0.000 0.420 43 Y N -0.300 120.073 120.300 0.123 0.000 2.181 43 Y HA -0.168 4.381 4.550 -0.002 0.000 0.288 43 Y C 2.484 178.440 175.900 0.094 0.000 1.146 43 Y CA 1.293 59.454 58.100 0.102 0.000 1.164 43 Y CB -0.792 37.710 38.460 0.069 0.000 0.982 43 Y HN 0.330 nan 8.280 nan 0.000 0.515 44 G N -1.283 107.664 108.800 0.246 0.000 2.418 44 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.217 44 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.217 44 G C 1.434 176.396 174.900 0.105 0.000 1.158 44 G CA 0.883 46.070 45.100 0.145 0.000 0.771 44 G HN 0.465 nan 8.290 nan 0.000 0.545 45 Y N 1.128 121.443 120.300 0.024 0.000 2.181 45 Y HA 0.003 4.551 4.550 -0.002 0.000 0.288 45 Y C 2.563 178.442 175.900 -0.035 0.000 1.146 45 Y CA 1.274 59.344 58.100 -0.051 0.000 1.164 45 Y CB -0.183 38.202 38.460 -0.126 0.000 0.982 45 Y HN 0.101 nan 8.280 nan 0.000 0.515 46 L N 0.076 121.437 121.223 0.230 0.000 2.083 46 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 46 L C 2.633 179.541 176.870 0.063 0.000 1.083 46 L CA 1.826 56.768 54.840 0.170 0.000 0.752 46 L CB -0.626 41.558 42.059 0.209 0.000 0.899 46 L HN 0.322 nan 8.230 nan 0.000 0.433 47 Q N -0.066 119.772 119.800 0.065 0.000 2.123 47 Q HA -0.187 4.152 4.340 -0.002 0.000 0.199 47 Q C 1.967 177.945 176.000 -0.038 0.000 0.966 47 Q CA 1.152 56.974 55.803 0.033 0.000 0.845 47 Q CB 0.235 29.003 28.738 0.050 0.000 0.907 47 Q HN 0.412 nan 8.270 nan 0.000 0.439 48 E N 0.195 120.332 120.200 -0.106 0.000 2.158 48 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 48 E C 1.103 177.571 176.600 -0.220 0.000 0.982 48 E CA 0.644 56.947 56.400 -0.160 0.000 0.823 48 E CB 0.120 29.702 29.700 -0.196 0.000 0.766 48 E HN 0.461 nan 8.360 nan 0.000 0.468 49 N N -0.569 117.938 118.700 -0.322 0.000 2.184 49 N HA 0.099 4.838 4.740 -0.002 0.000 0.206 49 N C 0.882 176.309 175.510 -0.139 0.000 1.151 49 N CA 0.549 53.412 53.050 -0.311 0.000 0.878 49 N CB 1.999 40.106 38.487 -0.633 0.000 1.014 49 N HN 0.087 nan 8.380 nan 0.000 0.512 50 G N 1.475 110.235 108.800 -0.067 0.000 3.554 50 G HA2 0.101 4.059 3.960 -0.002 0.000 0.168 50 G HA3 0.101 4.059 3.960 -0.002 0.000 0.168 50 G C -1.772 173.160 174.900 0.053 0.000 1.271 50 G CA -0.002 45.106 45.100 0.013 0.000 1.339 50 G HN -0.054 nan 8.290 nan 0.000 0.731 51 P HA 0.131 nan 4.420 nan 0.000 0.226 51 P C -0.333 177.070 177.300 0.172 0.000 1.153 51 P CA 0.585 63.769 63.100 0.140 0.000 0.777 51 P CB 0.282 32.083 31.700 0.167 0.000 0.794 52 F N 1.786 121.758 119.950 0.037 0.000 2.427 52 F HA 0.452 4.978 4.527 -0.002 0.000 0.348 52 F C -0.132 175.670 175.800 0.004 0.000 1.125 52 F CA -0.068 57.945 58.000 0.021 0.000 0.989 52 F CB 1.218 40.220 39.000 0.002 0.000 1.165 52 F HN -0.070 nan 8.300 nan 0.000 0.442 53 S N 4.380 119.882 115.700 -0.329 0.000 2.643 53 S HA 0.360 4.829 4.470 -0.002 0.000 0.266 53 S C 0.440 174.896 174.600 -0.239 0.000 1.130 53 S CA -0.918 57.176 58.200 -0.177 0.000 0.817 53 S CB 0.442 63.613 63.200 -0.049 0.000 1.107 53 S HN 0.513 nan 8.310 nan 0.000 0.471 54 I N 1.198 121.687 120.570 -0.135 0.000 2.127 54 I HA -0.141 4.028 4.170 -0.002 0.000 0.241 54 I C 2.971 179.047 176.117 -0.069 0.000 1.075 54 I CA 1.986 63.221 61.300 -0.109 0.000 1.334 54 I CB -0.896 37.069 38.000 -0.059 0.000 1.040 54 I HN 0.848 nan 8.210 nan 0.000 0.405 55 A N 0.735 123.537 122.820 -0.029 0.000 1.877 55 A HA -0.157 4.161 4.320 -0.002 0.000 0.216 55 A C 2.545 180.195 177.584 0.111 0.000 1.186 55 A CA 1.985 54.044 52.037 0.038 0.000 0.620 55 A CB -0.925 18.090 19.000 0.025 0.000 0.822 55 A HN 0.443 nan 8.150 nan 0.000 0.443 56 A N 0.192 123.056 122.820 0.074 0.000 1.873 56 A HA -0.183 4.136 4.320 -0.002 0.000 0.215 56 A C 1.903 179.495 177.584 0.014 0.000 1.186 56 A CA 1.810 53.935 52.037 0.147 0.000 0.616 56 A CB -0.657 18.387 19.000 0.074 0.000 0.823 56 A HN 0.534 nan 8.150 nan 0.000 0.442 57 N N -0.280 118.338 118.700 -0.138 0.000 2.166 57 N HA -0.193 4.546 4.740 -0.002 0.000 0.186 57 N C 1.860 177.302 175.510 -0.114 0.000 1.019 57 N CA 1.612 54.542 53.050 -0.199 0.000 0.856 57 N CB -0.484 37.804 38.487 -0.332 0.000 0.993 57 N HN 0.807 nan 8.380 nan 0.000 0.426 58 Q N -0.192 119.572 119.800 -0.059 0.000 2.079 58 Q HA -0.181 4.158 4.340 -0.002 0.000 0.200 58 Q C 1.827 177.811 176.000 -0.027 0.000 0.974 58 Q CA 1.306 57.090 55.803 -0.032 0.000 0.840 58 Q CB -0.134 28.603 28.738 -0.002 0.000 0.898 58 Q HN 0.449 nan 8.270 nan 0.000 0.430 59 H N 0.159 119.159 119.070 -0.117 0.000 2.387 59 H HA -0.057 4.498 4.556 -0.002 0.000 0.299 59 H C 1.747 176.937 175.328 -0.229 0.000 1.090 59 H CA 2.001 57.916 56.048 -0.222 0.000 1.332 59 H CB -0.031 29.484 29.762 -0.410 0.000 1.386 59 H HN 0.299 nan 8.280 nan 0.000 0.516 60 I N -0.066 120.395 120.570 -0.181 0.000 2.202 60 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 60 I C 2.390 178.350 176.117 -0.262 0.000 1.091 60 I CA 1.301 62.406 61.300 -0.324 0.000 1.368 60 I CB -0.281 37.408 38.000 -0.519 0.000 1.058 60 I HN 0.383 nan 8.210 nan 0.000 0.410 61 Q N 0.168 119.863 119.800 -0.175 0.000 2.124 61 Q HA -0.255 4.084 4.340 -0.002 0.000 0.202 61 Q C 2.240 178.186 176.000 -0.089 0.000 0.977 61 Q CA 1.409 57.156 55.803 -0.093 0.000 0.850 61 Q CB -0.065 28.645 28.738 -0.047 0.000 0.901 61 Q HN 0.589 nan 8.270 nan 0.000 0.429 62 Q N 0.077 119.797 119.800 -0.133 0.000 2.119 62 Q HA -0.152 4.187 4.340 -0.002 0.000 0.201 62 Q C 2.138 178.043 176.000 -0.157 0.000 0.972 62 Q CA 0.850 56.570 55.803 -0.137 0.000 0.847 62 Q CB -0.100 28.539 28.738 -0.166 0.000 0.903 62 Q HN 0.252 nan 8.270 nan 0.000 0.433 63 L N 0.717 121.804 121.223 -0.226 0.000 2.046 63 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 63 L C 1.913 178.768 176.870 -0.025 0.000 1.077 63 L CA 1.594 56.335 54.840 -0.165 0.000 0.747 63 L CB -0.291 41.648 42.059 -0.200 0.000 0.896 63 L HN 0.173 nan 8.230 nan 0.000 0.432 64 I N -0.243 120.338 120.570 0.018 0.000 2.286 64 I HA -0.265 3.904 4.170 -0.002 0.000 0.248 64 I C 2.576 178.706 176.117 0.020 0.000 1.115 64 I CA 1.126 62.481 61.300 0.092 0.000 1.392 64 I CB -0.664 37.412 38.000 0.127 0.000 1.065 64 I HN 0.381 nan 8.210 nan 0.000 0.418 65 A N -0.044 122.773 122.820 -0.005 0.000 1.930 65 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 65 A C 2.302 179.874 177.584 -0.019 0.000 1.175 65 A CA 1.560 53.592 52.037 -0.009 0.000 0.627 65 A CB -0.587 18.404 19.000 -0.015 0.000 0.815 65 A HN 0.467 nan 8.150 nan 0.000 0.443 66 Q N -1.026 118.753 119.800 -0.035 0.000 2.079 66 Q HA -0.151 4.188 4.340 -0.002 0.000 0.200 66 Q C 1.988 177.965 176.000 -0.038 0.000 0.974 66 Q CA 1.591 57.368 55.803 -0.042 0.000 0.840 66 Q CB -0.199 28.502 28.738 -0.061 0.000 0.898 66 Q HN 0.568 nan 8.270 nan 0.000 0.430 67 L N 0.652 121.854 121.223 -0.036 0.000 2.056 67 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 67 L C 2.341 179.187 176.870 -0.040 0.000 1.078 67 L CA 1.768 56.577 54.840 -0.052 0.000 0.749 67 L CB -0.507 41.500 42.059 -0.087 0.000 0.901 67 L HN 0.107 nan 8.230 nan 0.000 0.433 68 R N -0.957 119.531 120.500 -0.021 0.000 2.105 68 R HA -0.243 4.096 4.340 -0.002 0.000 0.239 68 R C 2.346 178.662 176.300 0.026 0.000 1.135 68 R CA 1.802 57.913 56.100 0.018 0.000 0.967 68 R CB -0.182 30.134 30.300 0.027 0.000 0.861 68 R HN 0.489 nan 8.270 nan 0.000 0.442 69 Q N 0.025 119.825 119.800 0.000 0.000 2.123 69 Q HA -0.013 4.326 4.340 -0.002 0.000 0.199 69 Q C 1.725 177.706 176.000 -0.032 0.000 0.966 69 Q CA 1.917 57.716 55.803 -0.007 0.000 0.845 69 Q CB -0.164 28.564 28.738 -0.016 0.000 0.907 69 Q HN 0.398 nan 8.270 nan 0.000 0.439 70 A N -0.126 122.661 122.820 -0.054 0.000 1.930 70 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 70 A C 1.832 179.329 177.584 -0.145 0.000 1.175 70 A CA 1.155 53.134 52.037 -0.096 0.000 0.627 70 A CB -0.523 18.417 19.000 -0.100 0.000 0.815 70 A HN 0.412 nan 8.150 nan 0.000 0.443 71 L N -0.408 120.756 121.223 -0.099 0.000 2.027 71 L HA -0.054 4.285 4.340 -0.002 0.000 0.206 71 L C 2.974 179.829 176.870 -0.026 0.000 1.074 71 L CA 1.829 56.612 54.840 -0.094 0.000 0.745 71 L CB -1.443 40.691 42.059 0.125 0.000 0.898 71 L HN 0.404 nan 8.230 nan 0.000 0.433 72 A N -0.715 122.139 122.820 0.057 0.000 1.908 72 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 72 A C 2.201 179.777 177.584 -0.012 0.000 1.181 72 A CA 1.871 53.962 52.037 0.091 0.000 0.627 72 A CB -0.516 18.532 19.000 0.081 0.000 0.818 72 A HN 0.532 nan 8.150 nan 0.000 0.445 73 E N -1.069 119.084 120.200 -0.079 0.000 2.150 73 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 73 E C 1.998 178.468 176.600 -0.217 0.000 0.985 73 E CA 1.329 57.658 56.400 -0.117 0.000 0.814 73 E CB -0.270 29.369 29.700 -0.101 0.000 0.752 73 E HN 0.600 nan 8.360 nan 0.000 0.466 74 T N 0.437 114.778 114.554 -0.355 0.000 2.788 74 T HA -0.127 4.222 4.350 -0.002 0.000 0.268 74 T C 1.095 175.355 174.700 -0.733 0.000 1.044 74 T CA 1.114 62.857 62.100 -0.596 0.000 1.139 74 T CB -0.169 68.142 68.868 -0.929 0.000 0.867 74 T HN 0.158 nan 8.240 nan 0.000 0.454 75 F N 0.830 120.553 119.950 -0.379 0.000 2.664 75 F HA 0.365 4.890 4.527 -0.002 0.000 0.303 75 F C 1.041 176.559 175.800 -0.469 0.000 1.092 75 F CA -0.578 57.035 58.000 -0.646 0.000 1.305 75 F CB -0.446 37.974 39.000 -0.967 0.000 1.054 75 F HN 0.111 nan 8.300 nan 0.000 0.565 76 N N 1.718 120.329 118.700 -0.148 0.000 2.727 76 N HA -0.174 4.565 4.740 -0.002 0.000 0.251 76 N C -0.891 174.607 175.510 -0.020 0.000 1.040 76 N CA 0.219 53.218 53.050 -0.086 0.000 0.712 76 N CB -0.632 37.797 38.487 -0.098 0.000 0.912 76 N HN 0.218 nan 8.380 nan 0.000 0.545 77 V N -2.944 116.990 119.914 0.033 0.000 3.156 77 V HA 0.575 4.693 4.120 -0.002 0.000 0.310 77 V C -0.044 176.113 176.094 0.104 0.000 1.234 77 V CA -1.030 61.334 62.300 0.106 0.000 1.065 77 V CB 1.740 33.702 31.823 0.232 0.000 1.088 77 V HN 0.105 nan 8.190 nan 0.000 0.451 78 D N 0.774 121.242 120.400 0.113 0.000 2.302 78 D HA 0.354 4.993 4.640 -0.002 0.000 0.248 78 D C -1.851 174.512 176.300 0.105 0.000 1.094 78 D CA -1.519 52.529 54.000 0.080 0.000 0.897 78 D CB 2.249 43.080 40.800 0.051 0.000 1.200 78 D HN 0.353 nan 8.370 nan 0.000 0.429 79 P HA -0.119 nan 4.420 nan 0.000 0.217 79 P C 0.757 178.107 177.300 0.082 0.000 1.148 79 P CA 1.180 64.329 63.100 0.082 0.000 0.828 79 P CB 0.149 31.878 31.700 0.049 0.000 0.783 80 N N -1.505 117.231 118.700 0.060 0.000 2.443 80 N HA -0.091 4.648 4.740 -0.002 0.000 0.184 80 N C 1.162 176.697 175.510 0.042 0.000 1.037 80 N CA 1.299 54.373 53.050 0.040 0.000 0.896 80 N CB -0.151 38.348 38.487 0.019 0.000 0.959 80 N HN 0.302 nan 8.380 nan 0.000 0.442 81 T N -1.882 112.714 114.554 0.070 0.000 3.107 81 T HA 0.189 4.538 4.350 -0.002 0.000 0.249 81 T C 0.518 175.287 174.700 0.115 0.000 1.096 81 T CA -0.034 62.083 62.100 0.027 0.000 1.012 81 T CB 0.177 69.067 68.868 0.037 0.000 0.977 81 T HN -0.090 nan 8.240 nan 0.000 0.527 82 I N 2.517 123.195 120.570 0.181 0.000 2.336 82 I HA 0.387 4.555 4.170 -0.002 0.000 0.292 82 I C -0.135 176.080 176.117 0.164 0.000 0.991 82 I CA -0.439 61.003 61.300 0.237 0.000 1.227 82 I CB 1.133 39.295 38.000 0.269 0.000 1.366 82 I HN 0.067 nan 8.210 nan 0.000 0.466 83 T N 7.130 121.777 114.554 0.155 0.000 2.797 83 T HA 0.600 4.949 4.350 -0.002 0.000 0.279 83 T C 0.202 174.929 174.700 0.045 0.000 0.991 83 T CA -0.371 61.794 62.100 0.109 0.000 0.979 83 T CB 1.533 70.486 68.868 0.142 0.000 0.943 83 T HN 0.240 nan 8.240 nan 0.000 0.444 84 I N 3.751 124.331 120.570 0.016 0.000 2.342 84 I HA 0.393 4.562 4.170 -0.002 0.000 0.291 84 I C 1.101 177.199 176.117 -0.031 0.000 1.010 84 I CA -0.328 60.939 61.300 -0.054 0.000 1.308 84 I CB 1.256 39.164 38.000 -0.153 0.000 1.400 84 I HN 0.740 nan 8.210 nan 0.000 0.488 85 T N 0.076 114.596 114.554 -0.057 0.000 2.676 85 T HA 0.366 4.715 4.350 -0.002 0.000 0.269 85 T C 0.175 174.891 174.700 0.026 0.000 0.952 85 T CA -0.615 61.476 62.100 -0.016 0.000 1.040 85 T CB 1.736 70.564 68.868 -0.066 0.000 1.352 85 T HN 0.400 nan 8.240 nan 0.000 0.554 86 D N 0.437 120.859 120.400 0.038 0.000 2.392 86 D HA 0.237 4.876 4.640 -0.002 0.000 0.206 86 D C 0.137 176.471 176.300 0.057 0.000 1.046 86 D CA 0.448 54.487 54.000 0.065 0.000 0.865 86 D CB 0.064 40.896 40.800 0.054 0.000 0.969 86 D HN 0.724 nan 8.370 nan 0.000 0.509 87 N N -2.457 116.265 118.700 0.036 0.000 3.356 87 N HA 0.050 4.789 4.740 -0.002 0.000 0.246 87 N C 0.269 175.789 175.510 0.018 0.000 1.480 87 N CA -0.659 52.435 53.050 0.072 0.000 0.877 87 N CB 0.930 39.447 38.487 0.050 0.000 1.431 87 N HN -0.305 nan 8.380 nan 0.000 0.500 88 V N -0.035 119.904 119.914 0.042 0.000 2.295 88 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 88 V C 1.989 178.042 176.094 -0.068 0.000 1.049 88 V CA 2.586 64.875 62.300 -0.017 0.000 1.024 88 V CB -1.200 30.613 31.823 -0.017 0.000 0.648 88 V HN 0.862 nan 8.190 nan 0.000 0.447 89 T N -0.275 114.238 114.554 -0.068 0.000 2.665 89 T HA -0.239 4.110 4.350 -0.002 0.000 0.268 89 T C 1.944 176.600 174.700 -0.073 0.000 1.035 89 T CA 2.207 64.262 62.100 -0.075 0.000 1.151 89 T CB -0.506 68.329 68.868 -0.055 0.000 0.862 89 T HN 0.558 nan 8.240 nan 0.000 0.438 90 T N 1.137 115.651 114.554 -0.067 0.000 2.759 90 T HA -0.078 4.270 4.350 -0.002 0.000 0.269 90 T C 2.238 176.870 174.700 -0.112 0.000 1.042 90 T CA 1.324 63.374 62.100 -0.082 0.000 1.140 90 T CB -0.863 67.970 68.868 -0.059 0.000 0.864 90 T HN 0.552 nan 8.240 nan 0.000 0.455 91 G N 0.257 108.983 108.800 -0.124 0.000 2.418 91 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 91 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 91 G C 1.875 176.677 174.900 -0.163 0.000 1.158 91 G CA 1.058 46.066 45.100 -0.154 0.000 0.771 91 G HN 0.553 nan 8.290 nan 0.000 0.545 92 C N 0.409 119.628 119.300 -0.135 0.000 2.440 92 C HA 0.004 4.463 4.460 -0.002 0.000 0.278 92 C C 2.526 177.434 174.990 -0.136 0.000 1.295 92 C CA 0.606 59.538 59.018 -0.143 0.000 1.738 92 C CB -0.550 27.118 27.740 -0.121 0.000 1.987 92 C HN 0.452 nan 8.230 nan 0.000 0.492 93 D N 0.829 121.179 120.400 -0.083 0.000 2.117 93 D HA -0.087 4.552 4.640 -0.002 0.000 0.197 93 D C 1.955 178.258 176.300 0.005 0.000 0.987 93 D CA 1.209 55.227 54.000 0.030 0.000 0.829 93 D CB -0.248 40.549 40.800 -0.005 0.000 0.961 93 D HN 0.481 nan 8.370 nan 0.000 0.460 94 I N 0.643 121.123 120.570 -0.150 0.000 2.127 94 I HA -0.258 3.911 4.170 -0.002 0.000 0.241 94 I C 2.531 178.433 176.117 -0.359 0.000 1.075 94 I CA 0.769 61.907 61.300 -0.270 0.000 1.334 94 I CB -0.170 37.590 38.000 -0.400 0.000 1.040 94 I HN -0.114 nan 8.210 nan 0.000 0.405 95 V N 0.876 120.551 119.914 -0.398 0.000 2.307 95 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 95 V C 2.334 178.188 176.094 -0.400 0.000 1.045 95 V CA 1.665 63.651 62.300 -0.525 0.000 1.024 95 V CB -0.491 30.949 31.823 -0.638 0.000 0.651 95 V HN 0.346 nan 8.190 nan 0.000 0.449 96 L N -1.853 119.212 121.223 -0.264 0.000 2.056 96 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 96 L C 2.347 179.134 176.870 -0.139 0.000 1.078 96 L CA 1.864 56.595 54.840 -0.181 0.000 0.749 96 L CB -0.493 41.403 42.059 -0.272 0.000 0.901 96 L HN 0.383 nan 8.230 nan 0.000 0.433 97 W N -0.407 120.860 121.300 -0.054 0.000 2.678 97 W HA 0.040 4.699 4.660 -0.002 0.000 0.256 97 W C 2.322 178.801 176.519 -0.066 0.000 1.280 97 W CA 0.681 58.035 57.345 0.016 0.000 1.345 97 W CB -0.313 29.140 29.460 -0.011 0.000 1.118 97 W HN 0.066 nan 8.180 nan 0.000 0.629 98 G N 0.086 108.871 108.800 -0.026 0.000 2.551 98 G HA2 0.001 3.960 3.960 -0.002 0.000 0.216 98 G HA3 0.001 3.960 3.960 -0.002 0.000 0.216 98 G C 0.568 175.296 174.900 -0.286 0.000 1.137 98 G CA -0.160 44.859 45.100 -0.135 0.000 0.798 98 G HN -0.038 nan 8.290 nan 0.000 0.536 99 L N 1.082 121.999 121.223 -0.510 0.000 2.456 99 L HA 0.141 4.480 4.340 -0.002 0.000 0.272 99 L C 0.145 176.433 176.870 -0.969 0.000 1.189 99 L CA -0.509 53.814 54.840 -0.860 0.000 0.846 99 L CB 0.949 42.162 42.059 -1.410 0.000 1.111 99 L HN -0.027 nan 8.230 nan 0.000 0.475 100 D N 3.009 122.956 120.400 -0.755 0.000 2.608 100 D HA 0.065 4.703 4.640 -0.002 0.000 0.224 100 D C -0.594 175.202 176.300 -0.841 0.000 1.123 100 D CA -0.248 53.393 54.000 -0.599 0.000 1.030 100 D CB -0.139 40.467 40.800 -0.324 0.000 1.093 100 D HN 0.133 nan 8.370 nan 0.000 0.497 101 W N 1.341 122.186 121.300 -0.758 0.000 2.223 101 W HA 0.226 4.885 4.660 -0.002 0.000 0.334 101 W C 0.728 176.921 176.519 -0.544 0.000 1.334 101 W CA -0.258 56.666 57.345 -0.702 0.000 1.246 101 W CB 0.365 29.354 29.460 -0.785 0.000 1.184 101 W HN 0.291 nan 8.180 nan 0.000 0.563 102 H N 0.614 119.833 119.070 0.248 0.000 2.572 102 H HA 0.201 4.756 4.556 -0.002 0.000 0.359 102 H C -0.357 175.099 175.328 0.214 0.000 1.134 102 H CA -1.245 54.939 56.048 0.226 0.000 1.187 102 H CB 1.224 31.113 29.762 0.211 0.000 1.597 102 H HN 0.325 nan 8.280 nan 0.000 0.524 103 Q N 1.003 120.983 119.800 0.300 0.000 2.304 103 Q HA 0.089 4.428 4.340 -0.002 0.000 0.315 103 Q C 0.824 176.928 176.000 0.175 0.000 1.075 103 Q CA 1.238 57.157 55.803 0.194 0.000 0.988 103 Q CB 0.422 29.249 28.738 0.148 0.000 1.146 103 Q HN 1.098 nan 8.270 nan 0.000 0.383 104 G N 2.358 111.232 108.800 0.123 0.000 2.234 104 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.235 104 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.235 104 G C -0.273 174.709 174.900 0.137 0.000 0.997 104 G CA -0.037 45.130 45.100 0.112 0.000 0.623 104 G HN 0.637 nan 8.290 nan 0.000 0.514 105 D N 1.089 121.597 120.400 0.180 0.000 2.423 105 D HA 0.468 5.106 4.640 -0.002 0.000 0.238 105 D C 0.521 176.864 176.300 0.072 0.000 1.142 105 D CA 0.514 54.631 54.000 0.196 0.000 0.884 105 D CB 1.036 41.988 40.800 0.252 0.000 1.199 105 D HN 0.618 nan 8.370 nan 0.000 0.438 106 E N 1.192 121.438 120.200 0.077 0.000 2.212 106 E HA 0.514 4.863 4.350 -0.002 0.000 0.268 106 E C -1.058 175.537 176.600 -0.010 0.000 0.902 106 E CA -0.658 55.746 56.400 0.007 0.000 0.779 106 E CB 1.115 30.829 29.700 0.024 0.000 1.172 106 E HN 0.330 nan 8.360 nan 0.000 0.409 107 I N 4.724 125.254 120.570 -0.067 0.000 2.433 107 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 107 I C -0.671 175.426 176.117 -0.032 0.000 1.001 107 I CA -0.880 60.382 61.300 -0.064 0.000 1.119 107 I CB 1.478 39.369 38.000 -0.181 0.000 1.289 107 I HN 0.441 nan 8.210 nan 0.000 0.438 108 L N 7.012 128.238 121.223 0.004 0.000 2.313 108 L HA 0.577 4.916 4.340 -0.002 0.000 0.283 108 L C -1.069 175.919 176.870 0.197 0.000 1.013 108 L CA -0.753 54.135 54.840 0.080 0.000 0.816 108 L CB 1.567 43.638 42.059 0.020 0.000 1.236 108 L HN 0.356 nan 8.230 nan 0.000 0.419 109 L N 1.600 122.925 121.223 0.170 0.000 2.341 109 L HA 0.604 4.943 4.340 -0.002 0.000 0.267 109 L C 0.615 177.448 176.870 -0.062 0.000 1.009 109 L CA -0.474 54.430 54.840 0.107 0.000 0.819 109 L CB 1.919 43.975 42.059 -0.005 0.000 1.323 109 L HN 0.604 nan 8.230 nan 0.000 0.425 110 T N -3.189 111.137 114.554 -0.379 0.000 2.788 110 T HA 0.180 4.529 4.350 -0.002 0.000 0.287 110 T C 0.567 175.159 174.700 -0.179 0.000 1.007 110 T CA -0.187 61.443 62.100 -0.784 0.000 1.005 110 T CB 0.550 69.062 68.868 -0.593 0.000 1.012 110 T HN 0.742 nan 8.240 nan 0.000 0.530 111 D N -1.110 119.154 120.400 -0.226 0.000 2.325 111 D HA 0.066 4.705 4.640 -0.002 0.000 0.234 111 D C 0.660 176.893 176.300 -0.112 0.000 1.122 111 D CA -0.370 53.525 54.000 -0.175 0.000 0.850 111 D CB -1.014 39.674 40.800 -0.188 0.000 0.921 111 D HN 0.462 nan 8.370 nan 0.000 0.513 112 C N 0.891 120.165 119.300 -0.043 0.000 2.976 112 C HA 0.251 4.709 4.460 -0.002 0.000 0.274 112 C C 0.320 175.425 174.990 0.192 0.000 1.487 112 C CA -0.627 58.449 59.018 0.095 0.000 1.789 112 C CB -0.661 27.131 27.740 0.087 0.000 2.771 112 C HN 0.138 nan 8.230 nan 0.000 0.551 113 E N 0.835 121.090 120.200 0.091 0.000 2.349 113 E HA 0.149 4.497 4.350 -0.002 0.000 0.262 113 E C 0.052 176.638 176.600 -0.023 0.000 1.088 113 E CA -0.021 56.398 56.400 0.031 0.000 0.899 113 E CB 0.288 30.007 29.700 0.032 0.000 1.044 113 E HN 0.467 nan 8.360 nan 0.000 0.420 114 H N 2.034 120.903 119.070 -0.336 0.000 2.848 114 H HA 0.013 4.568 4.556 -0.002 0.000 0.341 114 H C -1.541 173.653 175.328 -0.223 0.000 1.060 114 H CA -1.328 54.409 56.048 -0.519 0.000 1.444 114 H CB 1.021 30.393 29.762 -0.649 0.000 1.446 114 H HN 0.112 nan 8.280 nan 0.000 0.583 115 P HA -0.149 nan 4.420 nan 0.000 0.216 115 P C 1.397 178.644 177.300 -0.088 0.000 1.153 115 P CA 1.847 64.833 63.100 -0.190 0.000 0.858 115 P CB -0.048 31.523 31.700 -0.214 0.000 0.789 116 G N -0.328 108.462 108.800 -0.016 0.000 2.442 116 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 116 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 116 G C 1.354 176.262 174.900 0.013 0.000 1.141 116 G CA 0.592 45.730 45.100 0.064 0.000 0.763 116 G HN 0.137 nan 8.290 nan 0.000 0.554 117 I N 1.167 121.738 120.570 0.002 0.000 2.202 117 I HA -0.035 4.134 4.170 -0.002 0.000 0.242 117 I C 2.814 178.872 176.117 -0.099 0.000 1.091 117 I CA 0.439 61.703 61.300 -0.059 0.000 1.368 117 I CB -1.148 36.812 38.000 -0.067 0.000 1.058 117 I HN 0.175 nan 8.210 nan 0.000 0.410 118 I N 1.163 121.687 120.570 -0.076 0.000 2.264 118 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 118 I C 2.702 178.719 176.117 -0.167 0.000 1.111 118 I CA 1.400 62.631 61.300 -0.114 0.000 1.382 118 I CB -0.480 37.527 38.000 0.012 0.000 1.060 118 I HN 0.140 nan 8.210 nan 0.000 0.418 119 A N 1.116 123.881 122.820 -0.091 0.000 1.933 119 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 119 A C 2.282 179.815 177.584 -0.085 0.000 1.175 119 A CA 1.501 53.497 52.037 -0.069 0.000 0.628 119 A CB -0.761 18.229 19.000 -0.017 0.000 0.814 119 A HN 0.402 nan 8.150 nan 0.000 0.444 120 I N -0.532 119.982 120.570 -0.093 0.000 2.179 120 I HA -0.216 3.952 4.170 -0.002 0.000 0.242 120 I C 2.326 178.277 176.117 -0.275 0.000 1.088 120 I CA 1.182 62.419 61.300 -0.106 0.000 1.357 120 I CB -0.512 37.420 38.000 -0.113 0.000 1.051 120 I HN 0.140 nan 8.210 nan 0.000 0.409 121 V N 0.658 120.364 119.914 -0.346 0.000 2.332 121 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 121 V C 2.459 178.250 176.094 -0.506 0.000 1.055 121 V CA 1.936 63.937 62.300 -0.497 0.000 1.038 121 V CB -0.773 30.691 31.823 -0.600 0.000 0.651 121 V HN 0.504 nan 8.190 nan 0.000 0.450 122 Q N -0.422 119.126 119.800 -0.420 0.000 2.119 122 Q HA -0.104 4.235 4.340 -0.002 0.000 0.201 122 Q C 2.428 178.347 176.000 -0.135 0.000 0.972 122 Q CA 1.549 57.200 55.803 -0.253 0.000 0.847 122 Q CB -0.375 28.279 28.738 -0.139 0.000 0.903 122 Q HN 0.679 nan 8.270 nan 0.000 0.433 123 A N 1.089 123.839 122.820 -0.116 0.000 1.902 123 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 123 A C 1.995 179.502 177.584 -0.129 0.000 1.181 123 A CA 1.037 53.069 52.037 -0.008 0.000 0.623 123 A CB -0.385 18.717 19.000 0.171 0.000 0.818 123 A HN 0.229 nan 8.150 nan 0.000 0.443 124 I N -0.043 120.297 120.570 -0.384 0.000 2.315 124 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 124 I C 2.907 178.860 176.117 -0.273 0.000 1.117 124 I CA 1.345 62.344 61.300 -0.502 0.000 1.404 124 I CB -1.616 35.912 38.000 -0.787 0.000 1.071 124 I HN 0.360 nan 8.210 nan 0.000 0.419 125 A N 1.007 123.677 122.820 -0.251 0.000 1.902 125 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 125 A C 2.572 180.120 177.584 -0.059 0.000 1.181 125 A CA 1.988 53.948 52.037 -0.129 0.000 0.623 125 A CB -0.737 18.268 19.000 0.009 0.000 0.818 125 A HN 0.404 nan 8.150 nan 0.000 0.443 126 A N -0.688 122.104 122.820 -0.048 0.000 1.930 126 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 126 A C 2.206 179.757 177.584 -0.055 0.000 1.175 126 A CA 1.962 53.984 52.037 -0.025 0.000 0.627 126 A CB -0.360 18.639 19.000 -0.001 0.000 0.815 126 A HN 0.447 nan 8.150 nan 0.000 0.443 127 R N -1.366 119.074 120.500 -0.100 0.000 2.062 127 R HA 0.075 4.414 4.340 -0.002 0.000 0.226 127 R C 0.992 177.032 176.300 -0.433 0.000 1.125 127 R CA 1.611 57.552 56.100 -0.265 0.000 0.966 127 R CB -0.413 29.694 30.300 -0.323 0.000 0.861 127 R HN 0.494 nan 8.270 nan 0.000 0.433 128 F N -1.199 118.724 119.950 -0.046 0.000 2.695 128 F HA 0.365 4.891 4.527 -0.002 0.000 0.303 128 F C 1.254 177.043 175.800 -0.018 0.000 1.091 128 F CA 0.291 58.283 58.000 -0.012 0.000 1.300 128 F CB 0.877 39.865 39.000 -0.019 0.000 1.071 128 F HN 0.229 nan 8.300 nan 0.000 0.578 129 G N 2.031 110.878 108.800 0.078 0.000 2.176 129 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.252 129 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.252 129 G C 0.193 175.112 174.900 0.032 0.000 1.024 129 G CA 0.359 45.490 45.100 0.051 0.000 0.755 129 G HN 0.448 nan 8.290 nan 0.000 0.507 130 I N -1.482 119.066 120.570 -0.037 0.000 3.110 130 I HA 0.919 5.088 4.170 -0.002 0.000 0.314 130 I C 0.633 176.696 176.117 -0.091 0.000 1.020 130 I CA -0.266 60.970 61.300 -0.106 0.000 1.169 130 I CB 1.307 39.084 38.000 -0.372 0.000 1.437 130 I HN 0.329 nan 8.210 nan 0.000 0.595 131 T N 0.486 114.988 114.554 -0.086 0.000 2.930 131 T HA 0.752 5.100 4.350 -0.002 0.000 0.290 131 T C -0.899 173.764 174.700 -0.062 0.000 1.052 131 T CA -0.615 61.435 62.100 -0.084 0.000 1.017 131 T CB 1.467 70.278 68.868 -0.094 0.000 1.137 131 T HN 0.896 nan 8.240 nan 0.000 0.511 132 Y N -1.086 119.097 120.300 -0.196 0.000 2.534 132 Y HA 0.863 5.412 4.550 -0.002 0.000 0.345 132 Y C -0.877 174.864 175.900 -0.265 0.000 1.031 132 Y CA -1.435 56.510 58.100 -0.258 0.000 1.022 132 Y CB 1.647 39.900 38.460 -0.346 0.000 1.292 132 Y HN 0.825 nan 8.280 nan 0.000 0.459 133 R N 2.217 122.600 120.500 -0.194 0.000 2.771 133 R HA 0.602 4.941 4.340 -0.002 0.000 0.274 133 R C -1.851 174.346 176.300 -0.171 0.000 0.987 133 R CA -0.853 55.137 56.100 -0.183 0.000 0.908 133 R CB 2.283 32.575 30.300 -0.012 0.000 1.213 133 R HN 0.649 nan 8.270 nan 0.000 0.468 134 F N 1.743 121.781 119.950 0.147 0.000 2.440 134 F HA 0.533 5.058 4.527 -0.002 0.000 0.328 134 F C -0.037 175.844 175.800 0.135 0.000 1.070 134 F CA -0.606 57.462 58.000 0.113 0.000 1.011 134 F CB 1.038 40.061 39.000 0.037 0.000 1.226 134 F HN 0.345 nan 8.300 nan 0.000 0.491 135 F N 0.573 120.542 119.950 0.032 0.000 2.547 135 F HA 0.608 5.133 4.527 -0.002 0.000 0.316 135 F C -3.100 172.626 175.800 -0.123 0.000 1.121 135 F CA -3.700 54.107 58.000 -0.322 0.000 0.911 135 F CB 0.855 39.418 39.000 -0.730 0.000 1.179 135 F HN 0.075 nan 8.300 nan 0.000 0.443 136 P HA 0.058 nan 4.420 nan 0.000 0.269 136 P C 0.395 177.676 177.300 -0.032 0.000 1.252 136 P CA 0.069 63.150 63.100 -0.032 0.000 0.780 136 P CB 1.473 33.203 31.700 0.050 0.000 0.829 137 V N 1.066 120.916 119.914 -0.107 0.000 3.572 137 V HA 0.202 4.321 4.120 -0.002 0.000 0.260 137 V C 2.170 178.248 176.094 -0.027 0.000 1.324 137 V CA 1.022 63.291 62.300 -0.052 0.000 1.068 137 V CB -0.826 30.936 31.823 -0.102 0.000 0.837 137 V HN 0.311 nan 8.190 nan 0.000 0.450 138 A N 1.675 124.469 122.820 -0.043 0.000 1.927 138 A HA -0.090 4.229 4.320 -0.002 0.000 0.220 138 A C 2.317 179.895 177.584 -0.009 0.000 1.185 138 A CA 2.780 54.801 52.037 -0.027 0.000 0.639 138 A CB -1.067 17.908 19.000 -0.041 0.000 0.820 138 A HN 1.225 nan 8.150 nan 0.000 0.451 139 A N -0.596 122.223 122.820 -0.002 0.000 2.239 139 A HA 0.110 4.429 4.320 -0.002 0.000 0.209 139 A C 1.890 179.487 177.584 0.022 0.000 1.171 139 A CA 1.768 53.811 52.037 0.011 0.000 0.768 139 A CB -1.008 18.002 19.000 0.017 0.000 0.790 139 A HN 0.830 nan 8.150 nan 0.000 0.478 140 T N -3.112 111.456 114.554 0.024 0.000 3.206 140 T HA 0.191 4.540 4.350 -0.002 0.000 0.253 140 T C 1.325 176.041 174.700 0.027 0.000 1.042 140 T CA 0.416 62.536 62.100 0.032 0.000 0.931 140 T CB -0.245 68.650 68.868 0.045 0.000 1.029 140 T HN 0.157 nan 8.240 nan 0.000 0.564 141 L N 1.691 122.926 121.223 0.021 0.000 2.046 141 L HA 0.112 4.451 4.340 -0.002 0.000 0.208 141 L C 1.533 178.415 176.870 0.020 0.000 1.077 141 L CA 1.783 56.634 54.840 0.019 0.000 0.747 141 L CB -0.481 41.589 42.059 0.018 0.000 0.896 141 L HN 0.229 nan 8.230 nan 0.000 0.432 142 N N -1.191 117.525 118.700 0.027 0.000 2.220 142 N HA 0.106 4.845 4.740 -0.002 0.000 0.195 142 N C -0.321 175.207 175.510 0.030 0.000 1.123 142 N CA 0.320 53.389 53.050 0.031 0.000 0.874 142 N CB 0.607 39.121 38.487 0.045 0.000 0.995 142 N HN 0.584 nan 8.380 nan 0.000 0.498 143 Q N -1.576 118.241 119.800 0.029 0.000 2.738 143 Q HA 0.605 4.944 4.340 -0.002 0.000 0.301 143 Q C -0.025 175.994 176.000 0.033 0.000 0.901 143 Q CA -0.489 55.331 55.803 0.029 0.000 0.756 143 Q CB 0.819 29.575 28.738 0.029 0.000 1.463 143 Q HN 0.014 nan 8.270 nan 0.000 0.432 144 G N 0.267 109.088 108.800 0.034 0.000 2.741 144 G HA2 0.119 4.078 3.960 -0.002 0.000 0.222 144 G HA3 0.119 4.078 3.960 -0.002 0.000 0.222 144 G C -1.428 173.498 174.900 0.043 0.000 1.364 144 G CA -0.135 44.989 45.100 0.041 0.000 0.866 144 G HN 1.038 nan 8.290 nan 0.000 0.555 145 D N -0.385 120.047 120.400 0.053 0.000 2.575 145 D HA 0.629 5.268 4.640 -0.002 0.000 0.250 145 D C 1.070 177.414 176.300 0.074 0.000 1.279 145 D CA 0.545 54.578 54.000 0.055 0.000 0.925 145 D CB 1.147 41.975 40.800 0.046 0.000 1.261 145 D HN 0.957 nan 8.370 nan 0.000 0.567 146 A N 3.401 126.271 122.820 0.084 0.000 1.940 146 A HA -0.040 4.279 4.320 -0.002 0.000 0.219 146 A C 2.051 179.713 177.584 0.130 0.000 1.176 146 A CA 2.015 54.128 52.037 0.127 0.000 0.631 146 A CB -0.366 18.709 19.000 0.125 0.000 0.814 146 A HN 0.621 nan 8.150 nan 0.000 0.446 147 A N -0.275 122.593 122.820 0.080 0.000 1.933 147 A HA 0.180 4.499 4.320 -0.002 0.000 0.218 147 A C 2.461 180.061 177.584 0.026 0.000 1.175 147 A CA 1.978 54.040 52.037 0.042 0.000 0.628 147 A CB -0.864 18.152 19.000 0.027 0.000 0.814 147 A HN 1.027 nan 8.150 nan 0.000 0.444 148 A N -0.618 122.229 122.820 0.045 0.000 1.929 148 A HA 0.076 4.395 4.320 -0.002 0.000 0.216 148 A C 2.193 179.818 177.584 0.069 0.000 1.176 148 A CA 1.532 53.596 52.037 0.045 0.000 0.628 148 A CB -0.810 18.218 19.000 0.048 0.000 0.816 148 A HN 0.346 nan 8.150 nan 0.000 0.444 149 V N -0.082 119.895 119.914 0.104 0.000 2.287 149 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 149 V C 2.498 178.668 176.094 0.127 0.000 1.053 149 V CA 2.027 64.431 62.300 0.174 0.000 1.027 149 V CB -0.832 31.117 31.823 0.212 0.000 0.646 149 V HN 0.604 nan 8.190 nan 0.000 0.447 150 L N 1.062 122.240 121.223 -0.075 0.000 2.012 150 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 150 L C 2.494 179.257 176.870 -0.178 0.000 1.073 150 L CA 2.460 57.051 54.840 -0.415 0.000 0.748 150 L CB -1.100 40.675 42.059 -0.472 0.000 0.891 150 L HN 0.229 nan 8.230 nan 0.000 0.431 151 A N -0.753 122.022 122.820 -0.074 0.000 1.948 151 A HA -0.321 3.997 4.320 -0.002 0.000 0.220 151 A C 2.253 179.836 177.584 -0.000 0.000 1.177 151 A CA 2.132 54.150 52.037 -0.033 0.000 0.636 151 A CB -1.124 17.876 19.000 0.001 0.000 0.815 151 A HN 0.731 nan 8.150 nan 0.000 0.449 152 N N -2.049 116.679 118.700 0.046 0.000 2.521 152 N HA -0.091 4.648 4.740 -0.002 0.000 0.188 152 N C 0.778 176.231 175.510 -0.095 0.000 1.146 152 N CA 0.437 53.490 53.050 0.006 0.000 0.893 152 N CB 0.030 38.528 38.487 0.019 0.000 0.975 152 N HN 0.671 nan 8.380 nan 0.000 0.451 153 H N -0.829 118.181 119.070 -0.101 0.000 3.058 153 H HA 0.295 4.849 4.556 -0.002 0.000 0.258 153 H C -0.053 175.190 175.328 -0.143 0.000 1.015 153 H CA -0.278 55.707 56.048 -0.105 0.000 1.210 153 H CB 0.562 30.246 29.762 -0.129 0.000 1.481 153 H HN 0.014 nan 8.280 nan 0.000 0.492 154 L N 1.235 122.401 121.223 -0.095 0.000 2.490 154 L HA 0.241 4.580 4.340 -0.002 0.000 0.274 154 L C 1.056 177.874 176.870 -0.088 0.000 1.201 154 L CA 0.228 54.929 54.840 -0.231 0.000 0.869 154 L CB 0.516 42.285 42.059 -0.483 0.000 1.123 154 L HN 0.311 nan 8.230 nan 0.000 0.484 155 G N 2.262 111.028 108.800 -0.056 0.000 3.042 155 G HA2 0.510 4.469 3.960 -0.002 0.000 0.278 155 G HA3 0.510 4.469 3.960 -0.002 0.000 0.278 155 G C -2.166 172.856 174.900 0.204 0.000 1.371 155 G CA -0.653 44.499 45.100 0.087 0.000 1.009 155 G HN 0.420 nan 8.290 nan 0.000 0.523 156 P HA -0.015 nan 4.420 nan 0.000 0.221 156 P C 0.860 178.260 177.300 0.168 0.000 1.150 156 P CA 1.089 64.278 63.100 0.150 0.000 0.800 156 P CB 0.415 32.154 31.700 0.066 0.000 0.787 157 K N -0.759 119.739 120.400 0.163 0.000 2.374 157 K HA 0.136 4.455 4.320 -0.002 0.000 0.196 157 K C 0.271 177.019 176.600 0.247 0.000 1.023 157 K CA 0.023 56.447 56.287 0.229 0.000 1.103 157 K CB 0.000 32.602 32.500 0.170 0.000 0.848 157 K HN 0.049 nan 8.250 nan 0.000 0.528 158 T N 1.258 115.914 114.554 0.170 0.000 2.853 158 T HA 0.059 4.408 4.350 -0.002 0.000 0.298 158 T C 0.876 175.657 174.700 0.134 0.000 0.978 158 T CA 0.274 62.425 62.100 0.085 0.000 1.152 158 T CB 1.332 70.166 68.868 -0.055 0.000 0.914 158 T HN 0.253 nan 8.240 nan 0.000 0.539 159 R N 2.006 122.544 120.500 0.064 0.000 2.310 159 R HA 0.424 4.763 4.340 -0.002 0.000 0.199 159 R C -0.182 176.104 176.300 -0.023 0.000 0.891 159 R CA -0.029 56.038 56.100 -0.055 0.000 1.060 159 R CB 0.372 30.479 30.300 -0.322 0.000 1.188 159 R HN 0.488 nan 8.270 nan 0.000 0.607 160 L N 0.614 121.868 121.223 0.053 0.000 2.434 160 L HA 0.520 4.859 4.340 -0.002 0.000 0.260 160 L C -1.661 175.230 176.870 0.036 0.000 0.983 160 L CA -0.832 54.043 54.840 0.057 0.000 0.820 160 L CB 2.528 44.672 42.059 0.142 0.000 1.361 160 L HN -0.260 nan 8.230 nan 0.000 0.410 161 V N 5.020 124.951 119.914 0.028 0.000 2.555 161 V HA 0.554 4.673 4.120 -0.002 0.000 0.302 161 V C -0.339 175.791 176.094 0.060 0.000 1.038 161 V CA -0.416 61.909 62.300 0.042 0.000 0.887 161 V CB 1.851 33.678 31.823 0.007 0.000 0.991 161 V HN 0.566 nan 8.190 nan 0.000 0.434 162 I N 6.362 126.980 120.570 0.080 0.000 2.406 162 I HA 0.625 4.794 4.170 -0.002 0.000 0.290 162 I C -0.959 175.186 176.117 0.046 0.000 0.999 162 I CA -0.639 60.678 61.300 0.028 0.000 1.124 162 I CB 1.654 39.639 38.000 -0.025 0.000 1.289 162 I HN 0.516 nan 8.210 nan 0.000 0.441 163 L N 2.785 124.013 121.223 0.008 0.000 2.465 163 L HA 0.655 4.994 4.340 -0.002 0.000 0.257 163 L C -0.700 176.147 176.870 -0.038 0.000 0.988 163 L CA -0.505 54.336 54.840 0.001 0.000 0.827 163 L CB 1.988 44.081 42.059 0.056 0.000 1.397 163 L HN 0.257 nan 8.230 nan 0.000 0.410 164 S N -0.240 115.452 115.700 -0.013 0.000 2.475 164 S HA 0.290 4.758 4.470 -0.002 0.000 0.281 164 S C 0.731 175.374 174.600 0.072 0.000 1.198 164 S CA -0.164 58.038 58.200 0.003 0.000 1.063 164 S CB 0.327 63.550 63.200 0.038 0.000 0.972 164 S HN 0.919 nan 8.310 nan 0.000 0.486 165 H N 2.133 121.166 119.070 -0.062 0.000 2.321 165 H HA 0.001 4.556 4.556 -0.002 0.000 0.300 165 H C 0.441 175.780 175.328 0.018 0.000 1.087 165 H CA 0.954 56.998 56.048 -0.007 0.000 1.319 165 H CB 0.144 29.928 29.762 0.037 0.000 1.379 165 H HN 0.335 nan 8.280 nan 0.000 0.501 166 L N 1.926 123.212 121.223 0.105 0.000 2.319 166 L HA 0.284 4.623 4.340 -0.002 0.000 0.281 166 L C -1.284 175.650 176.870 0.106 0.000 1.005 166 L CA -0.445 54.415 54.840 0.033 0.000 0.828 166 L CB 1.265 43.278 42.059 -0.077 0.000 1.227 166 L HN 0.084 nan 8.230 nan 0.000 0.415 167 L N 5.623 126.918 121.223 0.120 0.000 2.462 167 L HA 0.057 4.396 4.340 -0.002 0.000 0.272 167 L C 1.000 178.026 176.870 0.260 0.000 1.166 167 L CA -0.233 54.723 54.840 0.194 0.000 0.880 167 L CB 0.432 42.570 42.059 0.132 0.000 1.142 167 L HN 0.884 nan 8.230 nan 0.000 0.473 168 W N 4.276 125.610 121.300 0.057 0.000 2.519 168 W HA -0.119 4.540 4.660 -0.002 0.000 0.266 168 W C 1.236 177.789 176.519 0.058 0.000 1.253 168 W CA 1.070 58.465 57.345 0.083 0.000 1.274 168 W CB -1.031 28.500 29.460 0.118 0.000 1.114 168 W HN 0.830 nan 8.180 nan 0.000 0.596 169 N N 0.656 119.133 118.700 -0.371 0.000 2.436 169 N HA -0.081 4.658 4.740 -0.002 0.000 0.178 169 N C 1.662 177.033 175.510 -0.231 0.000 1.026 169 N CA 1.585 54.309 53.050 -0.543 0.000 0.880 169 N CB -0.802 37.310 38.487 -0.624 0.000 1.061 169 N HN 0.031 nan 8.380 nan 0.000 0.434 170 T N -4.695 109.800 114.554 -0.099 0.000 3.014 170 T HA 0.404 4.753 4.350 -0.002 0.000 0.250 170 T C 1.544 176.241 174.700 -0.005 0.000 1.060 170 T CA 0.464 62.534 62.100 -0.049 0.000 1.040 170 T CB 0.410 69.263 68.868 -0.027 0.000 0.971 170 T HN 0.426 nan 8.240 nan 0.000 0.497 171 G N 1.231 110.042 108.800 0.019 0.000 2.157 171 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.248 171 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.248 171 G C -0.136 174.772 174.900 0.013 0.000 0.979 171 G CA 0.213 45.331 45.100 0.031 0.000 0.650 171 G HN 0.909 nan 8.290 nan 0.000 0.529 172 Q N 0.267 120.079 119.800 0.019 0.000 2.352 172 Q HA 0.500 4.839 4.340 -0.002 0.000 0.260 172 Q C -0.132 175.885 176.000 0.029 0.000 0.976 172 Q CA -0.341 55.472 55.803 0.017 0.000 0.881 172 Q CB 1.048 29.800 28.738 0.024 0.000 1.235 172 Q HN 0.235 nan 8.270 nan 0.000 0.419 173 V N 6.093 126.021 119.914 0.023 0.000 2.333 173 V HA 0.226 4.345 4.120 -0.002 0.000 0.274 173 V C 0.200 176.354 176.094 0.098 0.000 1.028 173 V CA -0.470 61.855 62.300 0.042 0.000 0.851 173 V CB 0.863 32.685 31.823 -0.002 0.000 1.000 173 V HN 0.759 nan 8.190 nan 0.000 0.456 174 L N 7.633 128.950 121.223 0.156 0.000 2.439 174 L HA 0.288 4.626 4.340 -0.002 0.000 0.269 174 L C -1.584 175.364 176.870 0.129 0.000 1.179 174 L CA -1.366 53.550 54.840 0.128 0.000 0.828 174 L CB 0.752 42.878 42.059 0.112 0.000 1.106 174 L HN 0.455 nan 8.230 nan 0.000 0.467 175 P HA 0.001 nan 4.420 nan 0.000 0.244 175 P C 0.625 177.939 177.300 0.022 0.000 1.769 175 P CA -0.270 62.865 63.100 0.058 0.000 1.102 175 P CB 0.679 32.407 31.700 0.046 0.000 1.937 176 L N 3.671 124.883 121.223 -0.019 0.000 2.013 176 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 176 L C 2.410 179.241 176.870 -0.066 0.000 1.073 176 L CA 2.381 57.153 54.840 -0.114 0.000 0.753 176 L CB -1.339 40.504 42.059 -0.360 0.000 0.890 176 L HN 0.261 nan 8.230 nan 0.000 0.432 177 A N -0.801 121.999 122.820 -0.032 0.000 1.883 177 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 177 A C 2.105 179.680 177.584 -0.015 0.000 1.186 177 A CA 1.869 53.895 52.037 -0.020 0.000 0.624 177 A CB -0.668 18.331 19.000 -0.002 0.000 0.822 177 A HN 0.551 nan 8.150 nan 0.000 0.444 178 E N -0.027 120.171 120.200 -0.004 0.000 2.110 178 E HA -0.094 4.254 4.350 -0.002 0.000 0.193 178 E C 1.771 178.367 176.600 -0.006 0.000 0.988 178 E CA 1.102 57.502 56.400 0.000 0.000 0.804 178 E CB -0.335 29.372 29.700 0.011 0.000 0.745 178 E HN 0.699 nan 8.360 nan 0.000 0.458 179 I N 0.175 120.740 120.570 -0.008 0.000 2.226 179 I HA -0.254 3.914 4.170 -0.002 0.000 0.245 179 I C 2.002 178.100 176.117 -0.032 0.000 1.100 179 I CA 0.750 62.042 61.300 -0.015 0.000 1.374 179 I CB -0.160 37.840 38.000 0.000 0.000 1.057 179 I HN 0.186 nan 8.210 nan 0.000 0.413 180 M N 0.250 119.826 119.600 -0.039 0.000 2.117 180 M HA -0.164 4.315 4.480 -0.002 0.000 0.262 180 M C 2.633 178.911 176.300 -0.037 0.000 1.065 180 M CA 1.928 57.199 55.300 -0.048 0.000 1.114 180 M CB -1.399 31.164 32.600 -0.060 0.000 1.361 180 M HN 0.290 nan 8.290 nan 0.000 0.408 181 A N -0.043 122.762 122.820 -0.026 0.000 1.902 181 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 181 A C 2.484 180.063 177.584 -0.009 0.000 1.181 181 A CA 1.811 53.838 52.037 -0.017 0.000 0.623 181 A CB -1.033 17.960 19.000 -0.011 0.000 0.818 181 A HN 0.288 nan 8.150 nan 0.000 0.443 182 V N -0.823 119.085 119.914 -0.011 0.000 2.287 182 V HA -0.344 3.775 4.120 -0.002 0.000 0.248 182 V C 2.696 178.790 176.094 0.001 0.000 1.053 182 V CA 2.176 64.473 62.300 -0.006 0.000 1.027 182 V CB -1.006 30.803 31.823 -0.023 0.000 0.646 182 V HN 0.729 nan 8.190 nan 0.000 0.447 183 C N -0.309 118.977 119.300 -0.023 0.000 2.432 183 C HA -0.140 4.319 4.460 -0.002 0.000 0.277 183 C C 2.831 177.837 174.990 0.026 0.000 1.249 183 C CA 0.945 59.952 59.018 -0.019 0.000 1.725 183 C CB -1.203 26.510 27.740 -0.045 0.000 2.028 183 C HN 0.503 nan 8.230 nan 0.000 0.477 184 R N 0.082 120.584 120.500 0.004 0.000 2.189 184 R HA -0.056 4.283 4.340 -0.002 0.000 0.223 184 R C 2.370 178.683 176.300 0.022 0.000 1.092 184 R CA 0.630 56.733 56.100 0.005 0.000 0.989 184 R CB -0.313 29.974 30.300 -0.022 0.000 0.876 184 R HN 0.542 nan 8.270 nan 0.000 0.457 185 R N 0.345 120.864 120.500 0.032 0.000 2.153 185 R HA -0.051 4.288 4.340 -0.002 0.000 0.218 185 R C 0.720 177.048 176.300 0.047 0.000 1.072 185 R CA 0.333 56.450 56.100 0.028 0.000 0.990 185 R CB -0.047 30.268 30.300 0.024 0.000 0.889 185 R HN 0.239 nan 8.270 nan 0.000 0.452 186 H N 1.395 120.454 119.070 -0.018 0.000 2.928 186 H HA -0.014 4.541 4.556 -0.002 0.000 0.338 186 H C -0.758 174.565 175.328 -0.008 0.000 1.047 186 H CA 0.630 56.670 56.048 -0.014 0.000 1.435 186 H CB 0.768 30.521 29.762 -0.014 0.000 1.428 186 H HN 0.122 nan 8.280 nan 0.000 0.590 187 Q N 4.080 123.530 119.800 -0.584 0.000 2.394 187 Q HA 0.371 4.710 4.340 -0.002 0.000 0.259 187 Q C -0.106 175.589 176.000 -0.508 0.000 1.021 187 Q CA -0.591 54.982 55.803 -0.383 0.000 0.805 187 Q CB 1.938 30.537 28.738 -0.230 0.000 1.226 187 Q HN 0.912 nan 8.270 nan 0.000 0.476 188 G N 1.416 110.072 108.800 -0.240 0.000 2.911 188 G HA2 0.202 4.161 3.960 -0.002 0.000 0.299 188 G HA3 0.202 4.161 3.960 -0.002 0.000 0.299 188 G C 0.260 175.134 174.900 -0.042 0.000 1.283 188 G CA -0.518 44.536 45.100 -0.077 0.000 0.805 188 G HN 0.354 nan 8.290 nan 0.000 0.548 189 N N -0.902 117.767 118.700 -0.051 0.000 2.512 189 N HA 0.078 4.817 4.740 -0.002 0.000 0.183 189 N C -0.641 174.617 175.510 -0.420 0.000 1.073 189 N CA 0.875 53.764 53.050 -0.268 0.000 0.911 189 N CB -0.113 38.145 38.487 -0.381 0.000 0.964 189 N HN 0.440 nan 8.380 nan 0.000 0.447 190 Y N -0.641 119.692 120.300 0.055 0.000 2.562 190 Y HA 0.377 4.926 4.550 -0.002 0.000 0.345 190 Y C -2.276 173.654 175.900 0.049 0.000 1.045 190 Y CA -2.279 55.847 58.100 0.044 0.000 1.028 190 Y CB 1.942 40.429 38.460 0.045 0.000 1.297 190 Y HN -0.164 nan 8.280 nan 0.000 0.463 191 P HA 0.142 nan 4.420 nan 0.000 0.282 191 P C -0.672 176.690 177.300 0.103 0.000 1.274 191 P CA -0.112 63.054 63.100 0.110 0.000 0.770 191 P CB 1.204 32.938 31.700 0.057 0.000 0.867 192 V N 5.691 125.664 119.914 0.099 0.000 2.521 192 V HA 0.113 4.232 4.120 -0.002 0.000 0.286 192 V C 1.258 177.354 176.094 0.002 0.000 1.034 192 V CA 0.059 62.388 62.300 0.047 0.000 1.045 192 V CB -0.244 31.588 31.823 0.014 0.000 0.974 192 V HN 0.491 nan 8.190 nan 0.000 0.480 193 R N 3.247 123.748 120.500 0.000 0.000 2.720 193 R HA 0.758 5.097 4.340 -0.002 0.000 0.272 193 R C -1.264 175.057 176.300 0.034 0.000 0.991 193 R CA -0.759 55.344 56.100 0.004 0.000 1.010 193 R CB 2.234 32.579 30.300 0.076 0.000 1.141 193 R HN 0.473 nan 8.270 nan 0.000 0.494 194 V N 3.099 123.028 119.914 0.025 0.000 2.483 194 V HA 0.242 4.361 4.120 -0.002 0.000 0.297 194 V C -0.701 175.463 176.094 0.116 0.000 1.027 194 V CA -0.922 61.403 62.300 0.040 0.000 0.855 194 V CB 1.680 33.490 31.823 -0.021 0.000 0.995 194 V HN 0.478 nan 8.190 nan 0.000 0.424 195 L N 7.324 128.619 121.223 0.119 0.000 2.257 195 L HA 0.647 4.986 4.340 -0.002 0.000 0.290 195 L C -0.379 176.471 176.870 -0.032 0.000 1.044 195 L CA 0.250 55.150 54.840 0.100 0.000 0.810 195 L CB 1.389 43.441 42.059 -0.011 0.000 1.193 195 L HN 0.435 nan 8.230 nan 0.000 0.425 196 V N 4.595 124.442 119.914 -0.112 0.000 2.394 196 V HA 0.307 4.425 4.120 -0.002 0.000 0.282 196 V C -0.225 175.655 176.094 -0.356 0.000 1.031 196 V CA -0.677 61.442 62.300 -0.300 0.000 0.881 196 V CB 1.352 32.824 31.823 -0.585 0.000 0.982 196 V HN 0.744 nan 8.190 nan 0.000 0.451 197 D N 4.114 124.365 120.400 -0.248 0.000 2.380 197 D HA 0.263 4.902 4.640 -0.002 0.000 0.230 197 D C 0.785 176.979 176.300 -0.177 0.000 1.154 197 D CA -0.162 53.731 54.000 -0.178 0.000 0.859 197 D CB 1.619 42.343 40.800 -0.126 0.000 1.045 197 D HN 0.677 nan 8.370 nan 0.000 0.495 198 G N 2.729 111.452 108.800 -0.129 0.000 3.702 198 G HA2 0.317 4.276 3.960 -0.002 0.000 0.288 198 G HA3 0.317 4.276 3.960 -0.002 0.000 0.288 198 G C 1.191 176.214 174.900 0.206 0.000 1.193 198 G CA 0.268 45.415 45.100 0.079 0.000 0.952 198 G HN 0.552 nan 8.290 nan 0.000 0.544 199 A N 0.241 123.131 122.820 0.116 0.000 1.940 199 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 199 A C 2.324 180.033 177.584 0.209 0.000 1.176 199 A CA 1.429 53.546 52.037 0.134 0.000 0.631 199 A CB -0.001 19.007 19.000 0.013 0.000 0.814 199 A HN 0.373 nan 8.150 nan 0.000 0.446 200 Q N -0.728 119.180 119.800 0.181 0.000 2.394 200 Q HA -0.008 4.331 4.340 -0.002 0.000 0.218 200 Q C 2.442 178.358 176.000 -0.140 0.000 0.907 200 Q CA 1.384 57.302 55.803 0.193 0.000 0.919 200 Q CB -0.417 28.441 28.738 0.199 0.000 1.051 200 Q HN 0.800 nan 8.270 nan 0.000 0.538 201 S N 1.196 116.850 115.700 -0.076 0.000 2.355 201 S HA 0.088 4.556 4.470 -0.002 0.000 0.222 201 S C 1.254 175.755 174.600 -0.165 0.000 1.031 201 S CA 0.458 58.549 58.200 -0.181 0.000 0.993 201 S CB -0.430 62.718 63.200 -0.086 0.000 0.859 201 S HN 0.283 nan 8.310 nan 0.000 0.453 202 A N 1.221 124.067 122.820 0.043 0.000 2.522 202 A HA 0.510 4.829 4.320 -0.002 0.000 0.256 202 A C 1.490 178.712 177.584 -0.602 0.000 1.086 202 A CA 0.231 52.253 52.037 -0.025 0.000 0.763 202 A CB -1.118 18.092 19.000 0.350 0.000 1.024 202 A HN 1.664 nan 8.150 nan 0.000 0.502 203 G N 1.267 109.551 108.800 -0.860 0.000 2.195 203 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.246 203 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.246 203 G C 1.068 175.706 174.900 -0.437 0.000 0.984 203 G CA 1.149 45.616 45.100 -1.055 0.000 0.633 203 G HN 2.060 nan 8.290 nan 0.000 0.525 204 S N -0.964 114.438 115.700 -0.496 0.000 3.039 204 S HA 0.539 5.008 4.470 -0.002 0.000 0.251 204 S C 0.924 175.333 174.600 -0.319 0.000 1.064 204 S CA 0.262 58.146 58.200 -0.527 0.000 0.822 204 S CB 0.237 62.690 63.200 -1.246 0.000 0.802 204 S HN 0.512 nan 8.310 nan 0.000 0.519 205 L N 2.871 123.861 121.223 -0.388 0.000 2.375 205 L HA 0.512 4.851 4.340 -0.002 0.000 0.271 205 L C -2.750 173.904 176.870 -0.361 0.000 1.107 205 L CA -2.317 52.252 54.840 -0.451 0.000 0.806 205 L CB 0.378 42.150 42.059 -0.478 0.000 1.146 205 L HN 0.076 nan 8.230 nan 0.000 0.447 206 P HA 0.262 nan 4.420 nan 0.000 0.276 206 P C -1.064 176.103 177.300 -0.221 0.000 1.264 206 P CA 0.092 63.029 63.100 -0.272 0.000 0.769 206 P CB 0.486 32.028 31.700 -0.263 0.000 0.840 207 L N 3.640 124.741 121.223 -0.203 0.000 2.349 207 L HA 0.497 4.836 4.340 -0.002 0.000 0.278 207 L C -0.022 176.649 176.870 -0.332 0.000 0.996 207 L CA -0.415 54.296 54.840 -0.215 0.000 0.825 207 L CB 1.933 43.865 42.059 -0.212 0.000 1.243 207 L HN 0.247 nan 8.230 nan 0.000 0.412 208 D N 3.142 123.391 120.400 -0.252 0.000 2.389 208 D HA 0.234 4.873 4.640 -0.002 0.000 0.256 208 D C 0.252 176.514 176.300 -0.064 0.000 1.239 208 D CA -0.379 53.493 54.000 -0.215 0.000 0.925 208 D CB 0.811 41.545 40.800 -0.110 0.000 1.145 208 D HN 0.348 nan 8.370 nan 0.000 0.542 209 F N 1.336 121.173 119.950 -0.189 0.000 2.816 209 F HA 0.002 4.528 4.527 -0.002 0.000 0.302 209 F C 2.005 177.737 175.800 -0.114 0.000 1.178 209 F CA -0.206 57.638 58.000 -0.261 0.000 1.421 209 F CB 0.405 39.020 39.000 -0.642 0.000 1.114 209 F HN 0.209 nan 8.300 nan 0.000 0.573 210 S N -0.484 115.268 115.700 0.085 0.000 2.503 210 S HA 0.038 4.507 4.470 -0.002 0.000 0.215 210 S C 1.930 176.565 174.600 0.058 0.000 1.003 210 S CA -0.026 58.218 58.200 0.074 0.000 0.910 210 S CB 0.229 63.450 63.200 0.036 0.000 0.790 210 S HN 0.363 nan 8.310 nan 0.000 0.514 211 R N 0.170 120.698 120.500 0.046 0.000 2.191 211 R HA 0.283 4.622 4.340 -0.002 0.000 0.196 211 R C -0.087 176.238 176.300 0.042 0.000 0.991 211 R CA 0.145 56.264 56.100 0.031 0.000 1.075 211 R CB 0.122 30.427 30.300 0.008 0.000 1.040 211 R HN 0.229 nan 8.270 nan 0.000 0.526 212 L N 2.351 123.617 121.223 0.072 0.000 2.265 212 L HA 0.372 4.711 4.340 -0.002 0.000 0.289 212 L C -0.903 176.001 176.870 0.056 0.000 1.033 212 L CA -0.033 54.849 54.840 0.072 0.000 0.814 212 L CB 0.951 43.085 42.059 0.126 0.000 1.203 212 L HN 0.173 nan 8.230 nan 0.000 0.423 213 E N 5.234 125.439 120.200 0.009 0.000 2.152 213 E HA 0.576 4.925 4.350 -0.002 0.000 0.285 213 E C -0.654 175.897 176.600 -0.083 0.000 1.043 213 E CA 0.090 56.478 56.400 -0.020 0.000 0.839 213 E CB 0.832 30.505 29.700 -0.046 0.000 1.069 213 E HN 0.949 nan 8.360 nan 0.000 0.399 214 V N -0.811 119.040 119.914 -0.106 0.000 2.962 214 V HA 0.618 4.737 4.120 -0.002 0.000 0.313 214 V C -0.168 175.857 176.094 -0.116 0.000 1.099 214 V CA -0.808 61.401 62.300 -0.153 0.000 0.971 214 V CB 2.344 33.990 31.823 -0.296 0.000 1.028 214 V HN 0.563 nan 8.190 nan 0.000 0.430 215 D N 0.715 120.973 120.400 -0.236 0.000 2.232 215 D HA 0.162 4.801 4.640 -0.002 0.000 0.220 215 D C -0.354 175.554 176.300 -0.653 0.000 0.982 215 D CA 1.979 55.654 54.000 -0.543 0.000 0.892 215 D CB 0.086 40.427 40.800 -0.767 0.000 1.040 215 D HN 0.708 nan 8.370 nan 0.000 0.463 216 Y N -1.205 119.085 120.300 -0.016 0.000 2.406 216 Y HA 0.450 4.998 4.550 -0.002 0.000 0.340 216 Y C -1.094 174.849 175.900 0.072 0.000 0.975 216 Y CA -1.131 56.962 58.100 -0.011 0.000 1.056 216 Y CB 1.657 40.061 38.460 -0.094 0.000 1.210 216 Y HN -0.156 nan 8.280 nan 0.000 0.448 217 Y N 2.008 122.405 120.300 0.161 0.000 2.322 217 Y HA 0.738 5.286 4.550 -0.002 0.000 0.324 217 Y C -0.690 175.342 175.900 0.220 0.000 1.027 217 Y CA -0.937 57.228 58.100 0.108 0.000 1.179 217 Y CB 1.083 39.477 38.460 -0.110 0.000 1.136 217 Y HN 0.814 nan 8.280 nan 0.000 0.449 218 A N 6.060 128.992 122.820 0.187 0.000 2.306 218 A HA 0.792 5.111 4.320 -0.002 0.000 0.314 218 A C -1.284 176.454 177.584 0.256 0.000 1.164 218 A CA -0.232 51.865 52.037 0.101 0.000 0.822 218 A CB 0.125 19.100 19.000 -0.041 0.000 1.130 218 A HN 0.744 nan 8.150 nan 0.000 0.496 219 F N -0.698 119.380 119.950 0.212 0.000 2.745 219 F HA 0.844 5.370 4.527 -0.002 0.000 0.316 219 F C -0.468 175.494 175.800 0.269 0.000 1.155 219 F CA -0.658 57.510 58.000 0.279 0.000 0.937 219 F CB 1.292 40.564 39.000 0.454 0.000 1.361 219 F HN 0.552 nan 8.300 nan 0.000 0.472 220 T N -1.129 113.741 114.554 0.527 0.000 2.916 220 T HA 0.586 4.935 4.350 -0.002 0.000 0.292 220 T C 0.433 175.516 174.700 0.638 0.000 1.064 220 T CA -0.121 62.240 62.100 0.436 0.000 1.011 220 T CB 1.528 70.605 68.868 0.348 0.000 1.152 220 T HN 1.100 nan 8.240 nan 0.000 0.510 221 G N 0.366 109.488 108.800 0.537 0.000 3.020 221 G HA2 0.050 4.009 3.960 -0.002 0.000 0.217 221 G HA3 0.050 4.009 3.960 -0.002 0.000 0.217 221 G C 1.092 176.288 174.900 0.494 0.000 1.144 221 G CA 0.178 45.615 45.100 0.560 0.000 0.760 221 G HN 0.894 nan 8.290 nan 0.000 0.548 222 H N -0.470 118.790 119.070 0.318 0.000 2.539 222 H HA 0.495 5.050 4.556 -0.002 0.000 0.267 222 H C 1.403 176.866 175.328 0.224 0.000 0.982 222 H CA 0.608 56.805 56.048 0.249 0.000 1.146 222 H CB 0.077 29.945 29.762 0.177 0.000 1.382 222 H HN 0.238 nan 8.280 nan 0.000 0.577 223 A N 1.101 123.832 122.820 -0.147 0.000 3.280 223 A HA 0.152 4.471 4.320 -0.002 0.000 0.203 223 A C 1.689 179.259 177.584 -0.024 0.000 2.143 223 A CA -0.082 51.848 52.037 -0.179 0.000 1.168 223 A CB -1.120 17.742 19.000 -0.230 0.000 1.267 223 A HN 0.344 nan 8.150 nan 0.000 0.436 224 W N -0.588 120.702 121.300 -0.017 0.000 2.392 224 W HA -0.053 4.606 4.660 -0.002 0.000 0.279 224 W C 1.816 178.354 176.519 0.032 0.000 1.225 224 W CA 0.716 57.997 57.345 -0.107 0.000 1.233 224 W CB -0.508 28.744 29.460 -0.347 0.000 1.122 224 W HN 0.441 nan 8.180 nan 0.000 0.561 225 F N 0.057 120.211 119.950 0.340 0.000 2.604 225 F HA 0.116 4.642 4.527 -0.001 0.000 0.298 225 F C 1.977 178.093 175.800 0.527 0.000 1.131 225 F CA 0.681 58.879 58.000 0.330 0.000 1.457 225 F CB -0.419 38.756 39.000 0.292 0.000 1.095 225 F HN -0.075 nan 8.300 nan 0.000 0.574 226 A N 0.677 123.854 122.820 0.594 0.000 2.872 226 A HA -0.151 4.168 4.320 -0.002 0.000 0.273 226 A C 0.927 178.762 177.584 0.417 0.000 1.442 226 A CA 0.433 52.786 52.037 0.527 0.000 0.801 226 A CB -2.166 17.256 19.000 0.703 0.000 1.031 226 A HN 0.506 nan 8.150 nan 0.000 0.582 227 G N -0.714 108.321 108.800 0.391 0.000 2.557 227 G HA2 0.657 4.615 3.960 -0.002 0.000 0.292 227 G HA3 0.657 4.615 3.960 -0.002 0.000 0.292 227 G C -1.988 173.072 174.900 0.267 0.000 1.237 227 G CA -0.816 44.459 45.100 0.292 0.000 0.978 227 G HN 0.427 nan 8.290 nan 0.000 0.498 228 P HA 0.353 nan 4.420 nan 0.000 0.276 228 P C -0.256 177.152 177.300 0.180 0.000 1.244 228 P CA -0.142 63.063 63.100 0.175 0.000 0.801 228 P CB 1.161 32.944 31.700 0.137 0.000 1.006 229 A N 0.939 123.822 122.820 0.104 0.000 2.511 229 A HA 0.439 4.758 4.320 -0.002 0.000 0.242 229 A C 1.344 178.924 177.584 -0.007 0.000 1.069 229 A CA 0.868 52.876 52.037 -0.049 0.000 0.763 229 A CB -1.419 17.520 19.000 -0.103 0.000 1.001 229 A HN 0.880 nan 8.150 nan 0.000 0.498 230 G N 0.433 109.211 108.800 -0.036 0.000 2.192 230 G HA2 0.000 3.959 3.960 -0.002 0.000 0.193 230 G HA3 0.000 3.959 3.960 -0.002 0.000 0.193 230 G C -0.121 174.851 174.900 0.119 0.000 0.999 230 G CA -0.000 45.123 45.100 0.038 0.000 0.659 230 G HN 1.608 nan 8.290 nan 0.000 0.503 231 V N 0.293 120.301 119.914 0.156 0.000 2.577 231 V HA 0.902 5.021 4.120 -0.002 0.000 0.303 231 V C 0.583 176.779 176.094 0.171 0.000 1.042 231 V CA 0.134 62.534 62.300 0.168 0.000 0.872 231 V CB 1.387 33.319 31.823 0.181 0.000 0.998 231 V HN 1.067 nan 8.190 nan 0.000 0.423 232 G N 2.002 110.857 108.800 0.092 0.000 2.870 232 G HA2 0.925 4.883 3.960 -0.002 0.000 0.299 232 G HA3 0.925 4.883 3.960 -0.002 0.000 0.299 232 G C -0.543 174.277 174.900 -0.132 0.000 1.324 232 G CA -0.231 44.907 45.100 0.063 0.000 0.808 232 G HN 1.181 nan 8.290 nan 0.000 0.535 233 G N -1.816 106.637 108.800 -0.579 0.000 2.608 233 G HA2 0.667 4.626 3.960 -0.002 0.000 0.291 233 G HA3 0.667 4.626 3.960 -0.002 0.000 0.291 233 G C -2.319 171.893 174.900 -1.146 0.000 1.425 233 G CA -0.451 44.181 45.100 -0.780 0.000 0.787 233 G HN 1.415 nan 8.290 nan 0.000 0.484 234 L N -0.092 120.872 121.223 -0.431 0.000 2.464 234 L HA 0.773 5.112 4.340 -0.002 0.000 0.266 234 L C -1.802 175.210 176.870 0.237 0.000 0.965 234 L CA -0.996 53.780 54.840 -0.107 0.000 0.833 234 L CB 2.014 44.010 42.059 -0.104 0.000 1.296 234 L HN 0.738 nan 8.230 nan 0.000 0.405 235 Y N 5.569 126.028 120.300 0.264 0.000 2.341 235 Y HA 0.813 5.362 4.550 -0.002 0.000 0.337 235 Y C -1.128 174.860 175.900 0.146 0.000 1.014 235 Y CA -0.684 57.554 58.100 0.232 0.000 1.111 235 Y CB 1.217 39.825 38.460 0.247 0.000 1.194 235 Y HN 0.572 nan 8.280 nan 0.000 0.462 236 I N 6.233 126.384 120.570 -0.698 0.000 2.499 236 I HA 0.178 4.347 4.170 -0.002 0.000 0.288 236 I C -0.832 174.775 176.117 -0.851 0.000 1.048 236 I CA -0.946 60.036 61.300 -0.530 0.000 1.062 236 I CB 1.651 39.593 38.000 -0.098 0.000 1.238 236 I HN 0.726 nan 8.210 nan 0.000 0.426 237 H N 4.048 122.665 119.070 -0.755 0.000 2.897 237 H HA 0.092 4.647 4.556 -0.002 0.000 0.347 237 H C 1.395 176.590 175.328 -0.222 0.000 1.068 237 H CA 1.106 56.912 56.048 -0.402 0.000 1.426 237 H CB 1.529 31.169 29.762 -0.203 0.000 1.410 237 H HN 0.758 nan 8.280 nan 0.000 0.597 238 G N 3.211 111.776 108.800 -0.391 0.000 2.485 238 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.221 238 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.221 238 G C 0.992 175.911 174.900 0.032 0.000 1.115 238 G CA 0.955 45.967 45.100 -0.147 0.000 0.751 238 G HN 0.713 nan 8.290 nan 0.000 0.567 239 D N -0.704 119.853 120.400 0.262 0.000 2.347 239 D HA 0.024 4.663 4.640 -0.002 0.000 0.213 239 D C 1.913 178.249 176.300 0.059 0.000 0.985 239 D CA 0.327 54.426 54.000 0.166 0.000 0.879 239 D CB 0.115 41.013 40.800 0.163 0.000 0.919 239 D HN 0.353 nan 8.370 nan 0.000 0.526 240 C N -0.056 119.265 119.300 0.035 0.000 2.912 240 C HA 0.196 4.655 4.460 -0.002 0.000 0.274 240 C C 2.385 177.415 174.990 0.067 0.000 1.248 240 C CA -0.599 58.417 59.018 -0.004 0.000 1.694 240 C CB -0.552 27.079 27.740 -0.183 0.000 2.024 240 C HN 0.241 nan 8.230 nan 0.000 0.605 241 L N 2.610 123.866 121.223 0.054 0.000 2.043 241 L HA -0.046 4.293 4.340 -0.002 0.000 0.212 241 L C 2.323 179.245 176.870 0.087 0.000 1.075 241 L CA 2.560 57.454 54.840 0.091 0.000 0.752 241 L CB -1.100 40.992 42.059 0.056 0.000 0.891 241 L HN 0.340 nan 8.230 nan 0.000 0.432 242 G N -1.473 107.358 108.800 0.052 0.000 2.470 242 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.220 242 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.220 242 G C 1.352 176.267 174.900 0.025 0.000 1.121 242 G CA 0.726 45.851 45.100 0.041 0.000 0.766 242 G HN 0.591 nan 8.290 nan 0.000 0.553 243 E N -0.400 119.808 120.200 0.014 0.000 2.435 243 E HA 0.070 4.419 4.350 -0.002 0.000 0.195 243 E C 0.095 176.639 176.600 -0.093 0.000 1.029 243 E CA -0.037 56.338 56.400 -0.042 0.000 0.865 243 E CB 0.319 29.994 29.700 -0.041 0.000 0.833 243 E HN 0.274 nan 8.360 nan 0.000 0.510 244 I N 2.773 123.320 120.570 -0.038 0.000 2.307 244 I HA 0.138 4.307 4.170 -0.002 0.000 0.287 244 I C -0.212 175.921 176.117 0.026 0.000 1.054 244 I CA -0.572 60.672 61.300 -0.093 0.000 1.218 244 I CB 0.215 38.115 38.000 -0.166 0.000 1.398 244 I HN -0.053 nan 8.210 nan 0.000 0.475 245 N N 8.097 126.780 118.700 -0.028 0.000 2.497 245 N HA 0.269 5.008 4.740 -0.002 0.000 0.271 245 N C -2.369 173.165 175.510 0.041 0.000 1.142 245 N CA -1.147 51.909 53.050 0.010 0.000 0.965 245 N CB 0.938 39.443 38.487 0.029 0.000 1.077 245 N HN 0.202 nan 8.380 nan 0.000 0.462 246 P HA 0.099 nan 4.420 nan 0.000 0.269 246 P C 0.187 177.493 177.300 0.011 0.000 1.209 246 P CA 0.181 63.219 63.100 -0.104 0.000 0.776 246 P CB 0.913 32.053 31.700 -0.934 0.000 0.876 247 T N 0.093 114.705 114.554 0.097 0.000 3.463 247 T HA 0.120 4.468 4.350 -0.002 0.000 0.203 247 T C -0.029 174.816 174.700 0.242 0.000 0.955 247 T CA -0.035 62.159 62.100 0.158 0.000 1.230 247 T CB -0.612 68.336 68.868 0.133 0.000 1.392 247 T HN 0.246 nan 8.240 nan 0.000 0.361 248 Y N 3.304 123.597 120.300 -0.012 0.000 2.531 248 Y HA 0.410 4.958 4.550 -0.002 0.000 0.347 248 Y C 0.322 176.232 175.900 0.017 0.000 1.024 248 Y CA -0.913 57.179 58.100 -0.015 0.000 1.306 248 Y CB 0.324 38.761 38.460 -0.038 0.000 1.149 248 Y HN 0.103 nan 8.280 nan 0.000 0.527 249 V N 1.081 121.085 119.914 0.150 0.000 3.158 249 V HA 1.083 5.202 4.120 -0.002 0.000 0.311 249 V C -0.179 175.967 176.094 0.086 0.000 1.181 249 V CA -0.360 62.016 62.300 0.127 0.000 1.054 249 V CB 1.687 33.646 31.823 0.226 0.000 1.085 249 V HN 0.762 nan 8.190 nan 0.000 0.446 250 G N -0.852 107.996 108.800 0.080 0.000 2.494 250 G HA2 0.274 4.233 3.960 -0.002 0.000 0.308 250 G HA3 0.274 4.233 3.960 -0.002 0.000 0.308 250 G C -0.209 174.757 174.900 0.111 0.000 1.263 250 G CA 0.047 45.192 45.100 0.075 0.000 0.840 250 G HN 1.337 nan 8.290 nan 0.000 0.479 251 W N 0.175 121.575 121.300 0.167 0.000 2.392 251 W HA 0.002 4.661 4.660 -0.001 0.000 0.279 251 W C 1.332 178.013 176.519 0.269 0.000 1.225 251 W CA 0.790 58.284 57.345 0.250 0.000 1.233 251 W CB -0.376 29.246 29.460 0.271 0.000 1.122 251 W HN 0.391 nan 8.180 nan 0.000 0.561 252 R N 0.847 121.119 120.500 -0.380 0.000 2.276 252 R HA -0.000 4.339 4.340 -0.002 0.000 0.203 252 R C 2.132 178.409 176.300 -0.038 0.000 1.017 252 R CA 1.168 57.098 56.100 -0.283 0.000 1.010 252 R CB -0.068 29.908 30.300 -0.540 0.000 0.900 252 R HN 0.061 nan 8.270 nan 0.000 0.469 253 S N 0.628 116.341 115.700 0.021 0.000 2.528 253 S HA 0.115 4.584 4.470 -0.002 0.000 0.219 253 S C 1.001 175.722 174.600 0.203 0.000 0.985 253 S CA 0.082 58.338 58.200 0.093 0.000 0.914 253 S CB -0.069 63.227 63.200 0.161 0.000 0.776 253 S HN 0.311 nan 8.310 nan 0.000 0.526 254 I N -0.350 120.282 120.570 0.103 0.000 3.133 254 I HA 0.671 4.840 4.170 -0.002 0.000 0.311 254 I C -0.333 175.713 176.117 -0.118 0.000 1.072 254 I CA -1.124 60.147 61.300 -0.048 0.000 1.015 254 I CB 1.815 39.646 38.000 -0.282 0.000 1.233 254 I HN -0.083 nan 8.210 nan 0.000 0.473 255 T N -0.704 113.741 114.554 -0.182 0.000 2.945 255 T HA 0.606 4.955 4.350 -0.002 0.000 0.286 255 T C -0.979 173.580 174.700 -0.236 0.000 1.025 255 T CA -0.443 61.621 62.100 -0.059 0.000 1.039 255 T CB 1.205 70.067 68.868 -0.010 0.000 1.068 255 T HN 0.484 nan 8.240 nan 0.000 0.497 256 Y N -0.408 119.908 120.300 0.027 0.000 2.487 256 Y HA 0.668 5.217 4.550 -0.001 0.000 0.337 256 Y C 0.957 176.861 175.900 0.007 0.000 1.076 256 Y CA -0.674 57.439 58.100 0.021 0.000 1.115 256 Y CB 1.891 40.376 38.460 0.041 0.000 1.235 256 Y HN 1.108 nan 8.280 nan 0.000 0.468 257 G N 0.078 108.964 108.800 0.144 0.000 2.557 257 G HA2 0.457 4.415 3.960 -0.002 0.000 0.302 257 G HA3 0.457 4.415 3.960 -0.002 0.000 0.302 257 G C 0.759 175.709 174.900 0.084 0.000 1.311 257 G CA -0.327 44.821 45.100 0.079 0.000 1.030 257 G HN 0.836 nan 8.290 nan 0.000 0.509 258 A N -0.309 122.541 122.820 0.049 0.000 1.903 258 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 258 A C 1.931 179.538 177.584 0.039 0.000 1.191 258 A CA 1.926 53.985 52.037 0.038 0.000 0.638 258 A CB -0.373 18.641 19.000 0.023 0.000 0.823 258 A HN 0.541 nan 8.150 nan 0.000 0.451 259 K N -1.421 119.004 120.400 0.042 0.000 2.500 259 K HA 0.338 4.657 4.320 -0.002 0.000 0.206 259 K C 0.779 177.416 176.600 0.062 0.000 1.034 259 K CA 0.379 56.690 56.287 0.039 0.000 1.179 259 K CB -0.039 32.477 32.500 0.028 0.000 0.884 259 K HN 0.701 nan 8.250 nan 0.000 0.493 260 G N 2.496 111.356 108.800 0.099 0.000 2.143 260 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.248 260 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.248 260 G C -0.131 174.922 174.900 0.255 0.000 0.991 260 G CA 0.367 45.574 45.100 0.178 0.000 0.689 260 G HN 0.471 nan 8.290 nan 0.000 0.522 261 E N 0.380 120.666 120.200 0.143 0.000 2.319 261 E HA 0.539 4.888 4.350 -0.002 0.000 0.268 261 E C -2.822 173.765 176.600 -0.022 0.000 1.050 261 E CA -2.476 53.964 56.400 0.065 0.000 0.878 261 E CB 1.076 30.788 29.700 0.020 0.000 1.066 261 E HN 0.114 nan 8.360 nan 0.000 0.406 262 P HA 0.055 nan 4.420 nan 0.000 0.267 262 P C 0.195 177.366 177.300 -0.214 0.000 1.205 262 P CA 0.285 63.227 63.100 -0.264 0.000 0.765 262 P CB 0.584 32.135 31.700 -0.248 0.000 0.828 263 T N -0.182 114.231 114.554 -0.234 0.000 2.975 263 T HA 0.530 4.879 4.350 -0.002 0.000 0.261 263 T C 0.636 175.201 174.700 -0.225 0.000 0.984 263 T CA 0.190 62.185 62.100 -0.175 0.000 0.911 263 T CB 0.096 68.907 68.868 -0.095 0.000 1.127 263 T HN 0.542 nan 8.240 nan 0.000 0.514 264 G N -0.271 108.337 108.800 -0.318 0.000 2.317 264 G HA2 0.404 4.363 3.960 -0.002 0.000 0.293 264 G HA3 0.404 4.363 3.960 -0.002 0.000 0.293 264 G C -2.096 172.577 174.900 -0.379 0.000 1.287 264 G CA -1.320 43.545 45.100 -0.391 0.000 0.850 264 G HN 0.261 nan 8.290 nan 0.000 0.515 265 W N 1.017 122.264 121.300 -0.087 0.000 2.316 265 W HA 0.607 5.266 4.660 -0.002 0.000 0.321 265 W C 0.841 177.298 176.519 -0.104 0.000 1.203 265 W CA -0.049 57.227 57.345 -0.114 0.000 1.214 265 W CB 1.502 30.881 29.460 -0.136 0.000 1.169 265 W HN 0.776 nan 8.180 nan 0.000 0.561 266 A N 1.965 124.898 122.820 0.189 0.000 2.429 266 A HA 0.036 4.355 4.320 -0.002 0.000 0.242 266 A C 0.206 177.812 177.584 0.037 0.000 1.088 266 A CA -0.317 51.769 52.037 0.083 0.000 0.784 266 A CB 0.130 19.167 19.000 0.062 0.000 1.038 266 A HN 0.696 nan 8.150 nan 0.000 0.501 267 E N 0.230 120.445 120.200 0.025 0.000 2.414 267 E HA 0.361 4.709 4.350 -0.002 0.000 0.263 267 E C 1.226 177.810 176.600 -0.027 0.000 1.000 267 E CA 0.621 57.025 56.400 0.007 0.000 0.914 267 E CB 0.068 29.780 29.700 0.020 0.000 0.948 267 E HN 1.370 nan 8.360 nan 0.000 0.444 268 G N 3.745 112.523 108.800 -0.037 0.000 2.652 268 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.318 268 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.318 268 G C 0.908 175.747 174.900 -0.102 0.000 1.295 268 G CA 0.246 45.318 45.100 -0.046 0.000 0.999 268 G HN 0.893 nan 8.290 nan 0.000 0.548 269 G N -0.266 108.522 108.800 -0.021 0.000 2.559 269 G HA2 0.049 4.008 3.960 -0.002 0.000 0.216 269 G HA3 0.049 4.008 3.960 -0.002 0.000 0.216 269 G C 1.559 176.432 174.900 -0.045 0.000 1.126 269 G CA 1.514 46.633 45.100 0.031 0.000 0.778 269 G HN 0.756 nan 8.290 nan 0.000 0.543 270 K N 0.534 120.889 120.400 -0.076 0.000 2.209 270 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 270 K C 2.555 179.064 176.600 -0.152 0.000 1.048 270 K CA 1.023 57.272 56.287 -0.064 0.000 0.940 270 K CB -0.105 32.384 32.500 -0.019 0.000 0.729 270 K HN 0.446 nan 8.250 nan 0.000 0.451 271 R N 0.296 120.579 120.500 -0.362 0.000 2.241 271 R HA -0.107 4.232 4.340 -0.002 0.000 0.224 271 R C 0.915 176.838 176.300 -0.629 0.000 1.101 271 R CA 1.291 57.063 56.100 -0.548 0.000 0.995 271 R CB -0.332 29.440 30.300 -0.880 0.000 0.870 271 R HN 0.181 nan 8.270 nan 0.000 0.463 272 F N 0.954 120.823 119.950 -0.134 0.000 2.664 272 F HA 0.336 4.863 4.527 -0.001 0.000 0.303 272 F C 0.146 175.905 175.800 -0.069 0.000 1.092 272 F CA -0.722 57.202 58.000 -0.126 0.000 1.305 272 F CB 0.453 39.379 39.000 -0.125 0.000 1.054 272 F HN -0.048 nan 8.300 nan 0.000 0.565 273 E N 0.304 120.530 120.200 0.042 0.000 2.266 273 E HA 0.279 4.628 4.350 -0.002 0.000 0.277 273 E C 0.356 176.930 176.600 -0.042 0.000 1.018 273 E CA -0.396 56.013 56.400 0.015 0.000 0.840 273 E CB 2.420 32.119 29.700 -0.002 0.000 1.082 273 E HN -0.051 nan 8.360 nan 0.000 0.395 274 V N 1.608 121.490 119.914 -0.054 0.000 2.543 274 V HA 0.312 4.430 4.120 -0.002 0.000 0.232 274 V C 0.522 176.425 176.094 -0.319 0.000 1.087 274 V CA 1.372 63.613 62.300 -0.098 0.000 1.113 274 V CB -0.040 31.788 31.823 0.007 0.000 0.779 274 V HN 0.794 nan 8.190 nan 0.000 0.495 275 A N -1.177 121.459 122.820 -0.307 0.000 4.812 275 A HA 0.511 4.830 4.320 -0.002 0.000 0.246 275 A C -0.163 177.376 177.584 -0.075 0.000 0.986 275 A CA 0.075 51.822 52.037 -0.483 0.000 0.616 275 A CB -0.031 18.953 19.000 -0.026 0.000 1.826 275 A HN 0.129 nan 8.150 nan 0.000 0.887 276 T N 1.962 116.718 114.554 0.336 0.000 2.866 276 T HA 0.452 4.801 4.350 -0.002 0.000 0.293 276 T C 0.246 174.915 174.700 -0.052 0.000 1.005 276 T CA 0.981 63.252 62.100 0.286 0.000 1.162 276 T CB -0.084 68.965 68.868 0.302 0.000 0.968 276 T HN 0.626 nan 8.240 nan 0.000 0.530 277 S N 0.973 116.429 115.700 -0.407 0.000 2.745 277 S HA 0.681 5.150 4.470 -0.002 0.000 0.306 277 S C 0.062 174.135 174.600 -0.877 0.000 1.137 277 S CA -0.900 57.008 58.200 -0.487 0.000 0.900 277 S CB 1.567 64.606 63.200 -0.269 0.000 1.176 277 S HN 0.805 nan 8.310 nan 0.000 0.520 278 A N 0.982 123.480 122.820 -0.538 0.000 2.990 278 A HA 0.347 4.666 4.320 -0.002 0.000 0.282 278 A C 0.346 177.602 177.584 -0.546 0.000 1.688 278 A CA -0.158 51.622 52.037 -0.429 0.000 1.391 278 A CB -1.260 17.650 19.000 -0.149 0.000 1.112 278 A HN 0.834 nan 8.150 nan 0.000 0.588 279 Y N 1.277 121.306 120.300 -0.453 0.000 2.151 279 Y HA -0.210 4.339 4.550 -0.001 0.000 0.284 279 Y C -0.363 175.362 175.900 -0.291 0.000 1.166 279 Y CA 1.785 59.574 58.100 -0.519 0.000 1.163 279 Y CB -1.341 36.941 38.460 -0.298 0.000 0.974 279 Y HN 0.461 nan 8.280 nan 0.000 0.511 280 P HA -0.171 nan 4.420 nan 0.000 0.218 280 P C 1.081 178.347 177.300 -0.056 0.000 1.148 280 P CA 1.557 64.520 63.100 -0.228 0.000 0.822 280 P CB 0.009 31.285 31.700 -0.707 0.000 0.784 281 Q N -1.964 117.831 119.800 -0.009 0.000 2.224 281 Q HA -0.112 4.227 4.340 -0.002 0.000 0.203 281 Q C 1.963 178.110 176.000 0.246 0.000 0.970 281 Q CA 1.365 57.237 55.803 0.115 0.000 0.865 281 Q CB -1.002 27.813 28.738 0.128 0.000 0.922 281 Q HN 0.462 nan 8.270 nan 0.000 0.445 282 Y N -0.612 119.718 120.300 0.049 0.000 2.181 282 Y HA -0.248 4.301 4.550 -0.002 0.000 0.288 282 Y C 2.231 178.147 175.900 0.027 0.000 1.146 282 Y CA 0.267 58.402 58.100 0.058 0.000 1.164 282 Y CB -0.054 38.457 38.460 0.085 0.000 0.982 282 Y HN 0.211 nan 8.280 nan 0.000 0.515 283 A N 0.224 123.150 122.820 0.177 0.000 1.969 283 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 283 A C 2.416 180.039 177.584 0.064 0.000 1.169 283 A CA 1.544 53.627 52.037 0.076 0.000 0.635 283 A CB -1.304 17.716 19.000 0.033 0.000 0.810 283 A HN 0.483 nan 8.150 nan 0.000 0.445 284 G N -0.028 108.823 108.800 0.085 0.000 2.404 284 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.215 284 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.215 284 G C 1.477 176.426 174.900 0.082 0.000 1.174 284 G CA 1.169 46.316 45.100 0.077 0.000 0.780 284 G HN 0.485 nan 8.290 nan 0.000 0.537 285 L N 0.322 121.609 121.223 0.107 0.000 2.046 285 L HA 0.043 4.382 4.340 -0.002 0.000 0.208 285 L C 2.541 179.432 176.870 0.036 0.000 1.077 285 L CA 1.664 56.561 54.840 0.095 0.000 0.747 285 L CB -0.695 41.419 42.059 0.091 0.000 0.896 285 L HN 0.197 nan 8.230 nan 0.000 0.432 286 L N 0.093 121.328 121.223 0.020 0.000 2.042 286 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 286 L C 2.483 179.341 176.870 -0.020 0.000 1.076 286 L CA 2.222 57.053 54.840 -0.016 0.000 0.749 286 L CB -1.155 40.897 42.059 -0.013 0.000 0.893 286 L HN 0.300 nan 8.230 nan 0.000 0.432 287 A N -0.722 122.093 122.820 -0.008 0.000 1.930 287 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 287 A C 2.426 179.979 177.584 -0.051 0.000 1.175 287 A CA 1.653 53.673 52.037 -0.029 0.000 0.627 287 A CB -1.059 17.927 19.000 -0.023 0.000 0.815 287 A HN 0.594 nan 8.150 nan 0.000 0.443 288 A N -0.251 122.557 122.820 -0.020 0.000 1.898 288 A HA 0.031 4.350 4.320 -0.002 0.000 0.216 288 A C 2.145 179.706 177.584 -0.039 0.000 1.181 288 A CA 1.309 53.324 52.037 -0.038 0.000 0.620 288 A CB -0.555 18.518 19.000 0.120 0.000 0.819 288 A HN 0.453 nan 8.150 nan 0.000 0.442 289 L N -0.725 120.518 121.223 0.035 0.000 2.012 289 L HA -0.287 4.052 4.340 -0.002 0.000 0.210 289 L C 2.899 179.779 176.870 0.016 0.000 1.073 289 L CA 1.809 56.676 54.840 0.045 0.000 0.748 289 L CB -0.590 41.406 42.059 -0.106 0.000 0.891 289 L HN 0.489 nan 8.230 nan 0.000 0.431 290 Q N -0.639 119.140 119.800 -0.034 0.000 2.167 290 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 290 Q C 2.177 178.152 176.000 -0.042 0.000 0.970 290 Q CA 1.130 56.911 55.803 -0.037 0.000 0.855 290 Q CB -0.195 28.517 28.738 -0.044 0.000 0.911 290 Q HN 0.345 nan 8.270 nan 0.000 0.438 291 L N 0.252 121.418 121.223 -0.095 0.000 2.046 291 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 291 L C 2.069 178.908 176.870 -0.052 0.000 1.077 291 L CA 1.855 56.621 54.840 -0.123 0.000 0.747 291 L CB -0.463 41.450 42.059 -0.242 0.000 0.896 291 L HN 0.241 nan 8.230 nan 0.000 0.432 292 H N -0.604 118.555 119.070 0.149 0.000 2.387 292 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 292 H C 2.161 177.502 175.328 0.022 0.000 1.090 292 H CA 1.490 57.632 56.048 0.157 0.000 1.332 292 H CB -0.104 29.799 29.762 0.235 0.000 1.386 292 H HN 0.472 nan 8.280 nan 0.000 0.516 293 Q N 0.713 120.577 119.800 0.106 0.000 2.224 293 Q HA -0.056 4.283 4.340 -0.002 0.000 0.203 293 Q C 2.162 178.159 176.000 -0.004 0.000 0.970 293 Q CA 0.637 56.453 55.803 0.022 0.000 0.865 293 Q CB -0.126 28.609 28.738 -0.005 0.000 0.922 293 Q HN 0.501 nan 8.270 nan 0.000 0.445 294 R N 0.156 120.657 120.500 0.003 0.000 2.276 294 R HA -0.007 4.332 4.340 -0.002 0.000 0.203 294 R C 1.772 178.069 176.300 -0.006 0.000 1.017 294 R CA 0.399 56.495 56.100 -0.007 0.000 1.010 294 R CB 0.259 30.553 30.300 -0.009 0.000 0.900 294 R HN 0.220 nan 8.270 nan 0.000 0.469 295 Q N -0.268 119.530 119.800 -0.004 0.000 2.398 295 Q HA 0.160 4.499 4.340 -0.002 0.000 0.204 295 Q C 0.820 176.759 176.000 -0.103 0.000 0.932 295 Q CA 0.711 56.493 55.803 -0.034 0.000 0.916 295 Q CB 1.244 29.957 28.738 -0.043 0.000 1.024 295 Q HN 0.394 nan 8.270 nan 0.000 0.504 296 G N 0.133 108.873 108.800 -0.099 0.000 2.368 296 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.302 296 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.302 296 G C -0.581 174.260 174.900 -0.099 0.000 1.329 296 G CA -0.414 44.626 45.100 -0.101 0.000 0.935 296 G HN 0.073 nan 8.290 nan 0.000 0.590 297 T N -1.345 113.158 114.554 -0.085 0.000 2.788 297 T HA 0.599 4.947 4.350 -0.002 0.000 0.287 297 T C 1.926 176.574 174.700 -0.088 0.000 1.007 297 T CA 0.961 63.015 62.100 -0.076 0.000 1.005 297 T CB 1.348 70.179 68.868 -0.062 0.000 1.012 297 T HN 2.102 nan 8.240 nan 0.000 0.530 298 A N 0.441 123.211 122.820 -0.083 0.000 1.908 298 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 298 A C 2.371 179.927 177.584 -0.047 0.000 1.181 298 A CA 1.469 53.456 52.037 -0.084 0.000 0.627 298 A CB -0.982 17.950 19.000 -0.114 0.000 0.818 298 A HN 0.893 nan 8.150 nan 0.000 0.445 299 E N 0.173 120.349 120.200 -0.039 0.000 2.051 299 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 299 E C 1.984 178.608 176.600 0.041 0.000 0.991 299 E CA 1.532 57.943 56.400 0.018 0.000 0.799 299 E CB -0.310 29.388 29.700 -0.003 0.000 0.748 299 E HN 0.784 nan 8.360 nan 0.000 0.449 300 E N -0.069 120.118 120.200 -0.021 0.000 2.077 300 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 300 E C 2.316 178.875 176.600 -0.068 0.000 0.989 300 E CA 0.700 57.074 56.400 -0.044 0.000 0.800 300 E CB -0.110 29.548 29.700 -0.069 0.000 0.746 300 E HN 0.121 nan 8.360 nan 0.000 0.452 301 R N -0.057 120.377 120.500 -0.110 0.000 2.092 301 R HA -0.141 4.198 4.340 -0.002 0.000 0.231 301 R C 2.286 178.595 176.300 0.015 0.000 1.119 301 R CA 1.295 57.300 56.100 -0.158 0.000 0.970 301 R CB -0.339 29.779 30.300 -0.302 0.000 0.864 301 R HN 0.302 nan 8.270 nan 0.000 0.440 302 Y N 1.647 121.891 120.300 -0.094 0.000 2.145 302 Y HA -0.279 4.270 4.550 -0.002 0.000 0.286 302 Y C 2.306 178.169 175.900 -0.063 0.000 1.145 302 Y CA 1.356 59.401 58.100 -0.092 0.000 1.148 302 Y CB 0.128 38.518 38.460 -0.116 0.000 0.981 302 Y HN -0.005 nan 8.280 nan 0.000 0.507 303 Q N 0.413 120.113 119.800 -0.167 0.000 2.124 303 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 303 Q C 2.527 178.422 176.000 -0.174 0.000 0.977 303 Q CA 1.341 56.994 55.803 -0.249 0.000 0.850 303 Q CB -0.778 27.902 28.738 -0.097 0.000 0.901 303 Q HN 0.665 nan 8.270 nan 0.000 0.429 304 A N 0.784 123.554 122.820 -0.084 0.000 1.933 304 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 304 A C 2.190 179.771 177.584 -0.005 0.000 1.175 304 A CA 0.983 53.007 52.037 -0.021 0.000 0.628 304 A CB -0.612 18.409 19.000 0.035 0.000 0.814 304 A HN 0.299 nan 8.150 nan 0.000 0.444 305 I N -0.628 119.936 120.570 -0.011 0.000 2.179 305 I HA -0.327 3.842 4.170 -0.002 0.000 0.242 305 I C 2.429 178.497 176.117 -0.081 0.000 1.088 305 I CA 1.196 62.499 61.300 0.004 0.000 1.357 305 I CB -0.380 37.614 38.000 -0.011 0.000 1.051 305 I HN 0.378 nan 8.210 nan 0.000 0.409 306 C N 0.221 119.373 119.300 -0.246 0.000 2.435 306 C HA -0.144 4.314 4.460 -0.002 0.000 0.279 306 C C 2.782 177.713 174.990 -0.099 0.000 1.321 306 C CA 0.663 59.534 59.018 -0.245 0.000 1.752 306 C CB -1.116 26.354 27.740 -0.450 0.000 1.959 306 C HN 0.523 nan 8.230 nan 0.000 0.500 307 Q N 0.236 119.995 119.800 -0.069 0.000 2.124 307 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 307 Q C 2.484 178.535 176.000 0.084 0.000 0.977 307 Q CA 1.089 56.897 55.803 0.009 0.000 0.850 307 Q CB -0.133 28.601 28.738 -0.007 0.000 0.901 307 Q HN 0.618 nan 8.270 nan 0.000 0.429 308 R N 0.416 120.960 120.500 0.075 0.000 2.062 308 R HA -0.057 4.282 4.340 -0.002 0.000 0.229 308 R C 2.549 178.982 176.300 0.221 0.000 1.128 308 R CA 1.657 57.843 56.100 0.144 0.000 0.960 308 R CB -1.023 29.353 30.300 0.127 0.000 0.855 308 R HN 0.329 nan 8.270 nan 0.000 0.432 309 S N 1.022 116.816 115.700 0.157 0.000 2.382 309 S HA -0.194 4.275 4.470 -0.002 0.000 0.228 309 S C 2.001 176.718 174.600 0.194 0.000 1.027 309 S CA 1.432 59.732 58.200 0.167 0.000 0.991 309 S CB -0.224 63.027 63.200 0.085 0.000 0.823 309 S HN 0.452 nan 8.310 nan 0.000 0.469 310 E N 0.371 120.664 120.200 0.155 0.000 2.106 310 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 310 E C 1.784 178.572 176.600 0.314 0.000 0.984 310 E CA 0.991 57.524 56.400 0.222 0.000 0.806 310 E CB -0.328 29.450 29.700 0.130 0.000 0.750 310 E HN 0.603 nan 8.360 nan 0.000 0.458 311 F N 0.865 120.897 119.950 0.135 0.000 2.134 311 F HA -0.185 4.341 4.527 -0.002 0.000 0.299 311 F C 1.983 177.843 175.800 0.099 0.000 1.097 311 F CA 1.316 59.380 58.000 0.107 0.000 1.264 311 F CB -0.167 38.884 39.000 0.085 0.000 1.001 311 F HN 0.175 nan 8.300 nan 0.000 0.479 312 L N -0.406 120.988 121.223 0.286 0.000 2.056 312 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 312 L C 2.080 178.972 176.870 0.036 0.000 1.078 312 L CA 1.977 56.897 54.840 0.133 0.000 0.749 312 L CB -1.423 40.736 42.059 0.168 0.000 0.901 312 L HN 0.432 nan 8.230 nan 0.000 0.433 313 W N 0.995 122.258 121.300 -0.062 0.000 2.335 313 W HA -0.199 4.460 4.660 -0.002 0.000 0.311 313 W C 2.621 179.063 176.519 -0.129 0.000 1.213 313 W CA 2.192 59.487 57.345 -0.084 0.000 1.274 313 W CB -0.163 29.279 29.460 -0.030 0.000 1.148 313 W HN 0.047 nan 8.180 nan 0.000 0.498 314 R N -0.343 120.101 120.500 -0.094 0.000 2.073 314 R HA -0.094 4.245 4.340 -0.002 0.000 0.234 314 R C 2.572 178.639 176.300 -0.389 0.000 1.134 314 R CA 1.528 57.426 56.100 -0.337 0.000 0.952 314 R CB -1.346 28.840 30.300 -0.189 0.000 0.850 314 R HN 0.381 nan 8.270 nan 0.000 0.433 315 G N 1.318 109.894 108.800 -0.373 0.000 2.440 315 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 315 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 315 G C 1.445 176.152 174.900 -0.322 0.000 1.154 315 G CA 0.601 45.491 45.100 -0.350 0.000 0.767 315 G HN 0.141 nan 8.290 nan 0.000 0.552 316 L N 0.417 121.425 121.223 -0.358 0.000 2.141 316 L HA -0.034 4.305 4.340 -0.002 0.000 0.209 316 L C 2.555 179.189 176.870 -0.393 0.000 1.094 316 L CA 0.607 55.205 54.840 -0.403 0.000 0.763 316 L CB -0.391 41.379 42.059 -0.483 0.000 0.908 316 L HN 0.108 nan 8.230 nan 0.000 0.437 317 N N -0.235 118.180 118.700 -0.474 0.000 2.289 317 N HA -0.166 4.573 4.740 -0.002 0.000 0.184 317 N C 1.825 177.148 175.510 -0.313 0.000 1.016 317 N CA 0.919 53.699 53.050 -0.451 0.000 0.872 317 N CB -0.103 38.010 38.487 -0.624 0.000 0.973 317 N HN 0.387 nan 8.380 nan 0.000 0.433 318 Q N 0.264 119.893 119.800 -0.285 0.000 2.245 318 Q HA 0.114 4.453 4.340 -0.002 0.000 0.201 318 Q C 0.510 176.403 176.000 -0.178 0.000 0.955 318 Q CA 0.176 55.854 55.803 -0.209 0.000 0.870 318 Q CB 0.022 28.646 28.738 -0.191 0.000 0.945 318 Q HN 0.403 nan 8.270 nan 0.000 0.461 319 L N 4.405 125.508 121.223 -0.200 0.000 2.418 319 L HA 0.033 4.372 4.340 -0.002 0.000 0.274 319 L C -0.983 175.784 176.870 -0.172 0.000 1.135 319 L CA -1.076 53.671 54.840 -0.155 0.000 0.870 319 L CB 0.330 42.290 42.059 -0.166 0.000 1.154 319 L HN -0.004 nan 8.230 nan 0.000 0.462 320 P HA -0.180 nan 4.420 nan 0.000 0.216 320 P C 0.663 177.727 177.300 -0.392 0.000 1.150 320 P CA 1.589 64.545 63.100 -0.239 0.000 0.837 320 P CB 0.117 31.671 31.700 -0.244 0.000 0.786 321 H N -1.515 117.463 119.070 -0.153 0.000 2.517 321 H HA 0.283 4.838 4.556 -0.002 0.000 0.282 321 H C 0.160 175.297 175.328 -0.318 0.000 1.023 321 H CA -0.295 55.664 56.048 -0.148 0.000 1.169 321 H CB -0.144 29.612 29.762 -0.009 0.000 1.454 321 H HN -0.061 nan 8.280 nan 0.000 0.556 322 V N 0.859 120.520 119.914 -0.421 0.000 2.513 322 V HA 0.281 4.400 4.120 -0.002 0.000 0.299 322 V C -0.612 175.077 176.094 -0.675 0.000 1.035 322 V CA -0.893 61.184 62.300 -0.372 0.000 0.889 322 V CB 1.521 33.188 31.823 -0.259 0.000 0.988 322 V HN 0.442 nan 8.190 nan 0.000 0.440 323 H N 1.714 120.829 119.070 0.074 0.000 2.970 323 H HA 0.418 4.973 4.556 -0.002 0.000 0.315 323 H C -0.510 174.880 175.328 0.102 0.000 0.992 323 H CA -0.551 55.523 56.048 0.043 0.000 1.363 323 H CB 1.051 30.839 29.762 0.044 0.000 1.532 323 H HN 0.697 nan 8.280 nan 0.000 0.514 324 C N 3.538 122.922 119.300 0.141 0.000 2.662 324 C HA 0.019 4.478 4.460 -0.002 0.000 0.420 324 C C 2.186 177.311 174.990 0.224 0.000 1.314 324 C CA -0.340 58.808 59.018 0.216 0.000 1.963 324 C CB -0.207 27.657 27.740 0.205 0.000 2.686 324 C HN 0.899 nan 8.230 nan 0.000 0.609 325 L N 2.020 123.366 121.223 0.205 0.000 2.156 325 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 325 L C 1.562 178.524 176.870 0.153 0.000 1.095 325 L CA 0.890 55.812 54.840 0.136 0.000 0.770 325 L CB -0.661 41.443 42.059 0.074 0.000 0.914 325 L HN 0.822 nan 8.230 nan 0.000 0.439 326 A N 0.032 122.984 122.820 0.220 0.000 2.320 326 A HA 0.344 4.663 4.320 -0.002 0.000 0.287 326 A C 1.148 178.953 177.584 0.368 0.000 1.181 326 A CA -0.088 52.068 52.037 0.199 0.000 0.831 326 A CB 0.338 19.375 19.000 0.062 0.000 1.102 326 A HN 0.339 nan 8.150 nan 0.000 0.513 327 T N -0.488 114.215 114.554 0.249 0.000 3.100 327 T HA 0.205 4.554 4.350 -0.002 0.000 0.253 327 T C 0.762 175.697 174.700 0.391 0.000 1.118 327 T CA 0.782 63.067 62.100 0.307 0.000 1.058 327 T CB -0.095 68.871 68.868 0.163 0.000 0.953 327 T HN 0.380 nan 8.240 nan 0.000 0.515 328 S N 0.503 116.302 115.700 0.165 0.000 2.677 328 S HA 0.768 5.237 4.470 -0.002 0.000 0.304 328 S C -0.095 174.011 174.600 -0.823 0.000 1.108 328 S CA -0.813 57.328 58.200 -0.099 0.000 0.944 328 S CB 1.524 64.672 63.200 -0.087 0.000 1.127 328 S HN 0.639 nan 8.310 nan 0.000 0.511 329 A N 2.424 124.591 122.820 -1.088 0.000 2.540 329 A HA 0.389 4.708 4.320 -0.002 0.000 0.239 329 A C -2.454 174.649 177.584 -0.802 0.000 1.061 329 A CA -0.542 50.684 52.037 -1.350 0.000 0.758 329 A CB -0.968 17.656 19.000 -0.627 0.000 0.991 329 A HN 0.467 nan 8.150 nan 0.000 0.502 330 P HA 0.065 nan 4.420 nan 0.000 0.265 330 P C 0.102 177.262 177.300 -0.233 0.000 1.187 330 P CA 0.232 63.111 63.100 -0.367 0.000 0.766 330 P CB 0.381 31.940 31.700 -0.235 0.000 0.820 331 Q N 0.989 120.705 119.800 -0.141 0.000 2.403 331 Q HA 0.267 4.606 4.340 -0.002 0.000 0.203 331 Q C 0.588 176.586 176.000 -0.004 0.000 0.932 331 Q CA 0.216 55.983 55.803 -0.060 0.000 0.945 331 Q CB 0.244 28.969 28.738 -0.023 0.000 1.045 331 Q HN 0.549 nan 8.270 nan 0.000 0.511 332 A N -0.865 121.919 122.820 -0.061 0.000 3.865 332 A HA 0.615 4.934 4.320 -0.002 0.000 0.284 332 A C 0.619 178.142 177.584 -0.101 0.000 1.105 332 A CA -0.061 51.936 52.037 -0.068 0.000 0.605 332 A CB -0.297 18.638 19.000 -0.108 0.000 1.594 332 A HN 0.065 nan 8.150 nan 0.000 0.741 333 G N -0.444 108.264 108.800 -0.154 0.000 2.880 333 G HA2 0.393 4.352 3.960 -0.002 0.000 0.209 333 G HA3 0.393 4.352 3.960 -0.002 0.000 0.209 333 G C 0.271 175.299 174.900 0.214 0.000 1.157 333 G CA 0.142 45.258 45.100 0.026 0.000 0.779 333 G HN 0.395 nan 8.290 nan 0.000 0.539 334 L N 1.485 122.797 121.223 0.148 0.000 2.290 334 L HA 0.445 4.784 4.340 -0.002 0.000 0.284 334 L C -0.718 176.234 176.870 0.138 0.000 1.078 334 L CA -0.588 54.367 54.840 0.192 0.000 0.815 334 L CB 1.977 44.133 42.059 0.162 0.000 1.162 334 L HN -0.217 nan 8.230 nan 0.000 0.435 335 V N 2.480 122.501 119.914 0.178 0.000 2.380 335 V HA 0.293 4.411 4.120 -0.002 0.000 0.286 335 V C -0.113 176.128 176.094 0.246 0.000 1.015 335 V CA -0.368 62.057 62.300 0.209 0.000 0.834 335 V CB 1.574 33.543 31.823 0.244 0.000 1.009 335 V HN 0.773 nan 8.190 nan 0.000 0.428 336 S N 5.300 121.108 115.700 0.179 0.000 2.565 336 S HA 0.942 5.411 4.470 -0.002 0.000 0.290 336 S C -0.644 174.072 174.600 0.194 0.000 1.150 336 S CA -0.441 57.795 58.200 0.059 0.000 1.058 336 S CB 1.279 64.445 63.200 -0.058 0.000 1.032 336 S HN 0.710 nan 8.310 nan 0.000 0.510 337 F N -1.192 118.708 119.950 -0.084 0.000 2.719 337 F HA 0.714 5.240 4.527 -0.002 0.000 0.309 337 F C -0.426 175.281 175.800 -0.155 0.000 1.138 337 F CA -1.115 56.842 58.000 -0.072 0.000 0.943 337 F CB 0.695 39.659 39.000 -0.061 0.000 1.304 337 F HN 0.514 nan 8.300 nan 0.000 0.445 338 T N -0.562 114.067 114.554 0.124 0.000 2.950 338 T HA 0.848 5.197 4.350 -0.002 0.000 0.288 338 T C -1.234 173.665 174.700 0.332 0.000 1.035 338 T CA -0.863 61.296 62.100 0.098 0.000 1.028 338 T CB 1.807 70.823 68.868 0.247 0.000 1.109 338 T HN 0.779 nan 8.240 nan 0.000 0.514 339 V N 1.599 121.793 119.914 0.467 0.000 2.531 339 V HA 0.371 4.490 4.120 -0.002 0.000 0.301 339 V C -0.630 175.601 176.094 0.227 0.000 1.034 339 V CA -0.895 61.582 62.300 0.295 0.000 0.865 339 V CB 1.651 33.601 31.823 0.212 0.000 0.995 339 V HN 1.037 nan 8.190 nan 0.000 0.424 340 D N 3.395 123.933 120.400 0.231 0.000 2.383 340 D HA 0.418 5.057 4.640 -0.002 0.000 0.245 340 D C -0.134 176.247 176.300 0.136 0.000 1.263 340 D CA 0.850 54.975 54.000 0.208 0.000 0.936 340 D CB 0.619 41.607 40.800 0.313 0.000 1.053 340 D HN 0.658 nan 8.370 nan 0.000 0.507 341 S N 3.061 118.789 115.700 0.047 0.000 2.547 341 S HA 0.499 4.968 4.470 -0.002 0.000 0.270 341 S C -2.261 172.321 174.600 -0.030 0.000 1.150 341 S CA -1.027 57.184 58.200 0.018 0.000 0.850 341 S CB 1.487 64.698 63.200 0.019 0.000 1.118 341 S HN 0.105 nan 8.310 nan 0.000 0.461 342 P HA 0.209 nan 4.420 nan 0.000 0.229 342 P C 1.269 178.538 177.300 -0.051 0.000 1.160 342 P CA 0.340 63.421 63.100 -0.031 0.000 0.777 342 P CB 0.080 31.773 31.700 -0.011 0.000 0.814 343 L N -1.631 119.560 121.223 -0.053 0.000 2.046 343 L HA 0.035 4.374 4.340 -0.002 0.000 0.208 343 L C 1.080 177.880 176.870 -0.117 0.000 1.077 343 L CA 1.078 55.877 54.840 -0.070 0.000 0.747 343 L CB -1.243 40.776 42.059 -0.067 0.000 0.896 343 L HN 0.128 nan 8.230 nan 0.000 0.432 344 G N -1.658 107.031 108.800 -0.185 0.000 2.788 344 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 344 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 344 G C -0.052 174.719 174.900 -0.215 0.000 1.147 344 G CA -0.185 44.771 45.100 -0.241 0.000 0.755 344 G HN 0.377 nan 8.290 nan 0.000 0.634 345 H N 1.567 120.550 119.070 -0.145 0.000 2.387 345 H HA -0.198 4.357 4.556 -0.002 0.000 0.299 345 H C 2.708 177.934 175.328 -0.170 0.000 1.099 345 H CA 2.158 58.096 56.048 -0.183 0.000 1.315 345 H CB 0.146 29.798 29.762 -0.184 0.000 1.380 345 H HN 0.650 nan 8.280 nan 0.000 0.513 346 R N 1.125 121.617 120.500 -0.014 0.000 2.092 346 R HA 0.016 4.355 4.340 -0.002 0.000 0.231 346 R C 2.322 178.589 176.300 -0.055 0.000 1.119 346 R CA 1.257 57.334 56.100 -0.038 0.000 0.970 346 R CB -0.791 29.491 30.300 -0.031 0.000 0.864 346 R HN 0.227 nan 8.270 nan 0.000 0.440 347 A N 1.298 124.077 122.820 -0.068 0.000 1.930 347 A HA 0.021 4.340 4.320 -0.002 0.000 0.217 347 A C 2.291 179.818 177.584 -0.095 0.000 1.175 347 A CA 1.378 53.376 52.037 -0.064 0.000 0.627 347 A CB -0.549 18.416 19.000 -0.059 0.000 0.815 347 A HN 0.319 nan 8.150 nan 0.000 0.443 348 I N -0.599 119.862 120.570 -0.182 0.000 2.179 348 I HA -0.205 3.964 4.170 -0.002 0.000 0.242 348 I C 2.324 178.336 176.117 -0.174 0.000 1.088 348 I CA 1.079 62.178 61.300 -0.335 0.000 1.357 348 I CB -0.283 37.404 38.000 -0.522 0.000 1.051 348 I HN 0.146 nan 8.210 nan 0.000 0.409 349 V N 0.545 120.386 119.914 -0.123 0.000 2.407 349 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 349 V C 2.455 178.516 176.094 -0.056 0.000 1.055 349 V CA 2.069 64.319 62.300 -0.083 0.000 1.049 349 V CB -0.657 31.117 31.823 -0.080 0.000 0.662 349 V HN 0.533 nan 8.190 nan 0.000 0.455 350 Q N 0.030 119.804 119.800 -0.043 0.000 2.079 350 Q HA -0.270 4.069 4.340 -0.002 0.000 0.200 350 Q C 2.269 178.261 176.000 -0.013 0.000 0.974 350 Q CA 1.810 57.599 55.803 -0.024 0.000 0.840 350 Q CB -0.055 28.676 28.738 -0.012 0.000 0.898 350 Q HN 0.474 nan 8.270 nan 0.000 0.430 351 K N 0.550 120.957 120.400 0.011 0.000 2.097 351 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 351 K C 1.874 178.506 176.600 0.053 0.000 1.049 351 K CA 1.196 57.520 56.287 0.063 0.000 0.933 351 K CB -0.332 32.267 32.500 0.164 0.000 0.717 351 K HN 0.295 nan 8.250 nan 0.000 0.442 352 L N 0.277 121.522 121.223 0.037 0.000 2.056 352 L HA -0.124 4.214 4.340 -0.002 0.000 0.207 352 L C 2.507 179.310 176.870 -0.112 0.000 1.078 352 L CA 1.695 56.536 54.840 0.002 0.000 0.749 352 L CB -0.420 41.642 42.059 0.006 0.000 0.901 352 L HN 0.379 nan 8.230 nan 0.000 0.433 353 E N 0.092 120.192 120.200 -0.166 0.000 2.153 353 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 353 E C 1.924 178.405 176.600 -0.198 0.000 0.988 353 E CA 0.850 57.052 56.400 -0.329 0.000 0.811 353 E CB 0.174 29.744 29.700 -0.217 0.000 0.746 353 E HN 0.341 nan 8.360 nan 0.000 0.466 354 E N 0.340 120.494 120.200 -0.077 0.000 2.265 354 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 354 E C 1.349 177.942 176.600 -0.011 0.000 0.996 354 E CA 0.936 57.323 56.400 -0.022 0.000 0.832 354 E CB 0.036 29.740 29.700 0.005 0.000 0.756 354 E HN 0.514 nan 8.360 nan 0.000 0.491 355 Q N -0.214 119.570 119.800 -0.026 0.000 2.220 355 Q HA 0.191 4.530 4.340 -0.002 0.000 0.205 355 Q C -0.338 175.683 176.000 0.034 0.000 0.865 355 Q CA -0.220 55.596 55.803 0.022 0.000 0.960 355 Q CB 0.466 29.222 28.738 0.029 0.000 1.097 355 Q HN 0.097 nan 8.270 nan 0.000 0.493 356 R N 0.370 120.827 120.500 -0.072 0.000 3.531 356 R HA -0.169 4.170 4.340 -0.002 0.000 0.280 356 R C -0.877 175.389 176.300 -0.056 0.000 1.130 356 R CA 0.528 56.589 56.100 -0.064 0.000 0.757 356 R CB -2.049 28.363 30.300 0.186 0.000 1.218 356 R HN 0.282 nan 8.270 nan 0.000 0.454 357 I N 1.060 121.488 120.570 -0.236 0.000 2.382 357 I HA 0.246 4.415 4.170 -0.002 0.000 0.286 357 I C -0.269 175.712 176.117 -0.227 0.000 1.002 357 I CA -0.776 60.520 61.300 -0.007 0.000 1.135 357 I CB 1.019 39.056 38.000 0.062 0.000 1.288 357 I HN -0.062 nan 8.210 nan 0.000 0.448 358 Y N 7.098 127.487 120.300 0.147 0.000 2.417 358 Y HA 0.561 5.110 4.550 -0.002 0.000 0.336 358 Y C -0.285 175.591 175.900 -0.040 0.000 0.961 358 Y CA -0.582 57.530 58.100 0.020 0.000 1.215 358 Y CB 0.836 39.263 38.460 -0.056 0.000 1.120 358 Y HN 0.386 nan 8.280 nan 0.000 0.499 359 L N 3.149 124.408 121.223 0.059 0.000 2.171 359 L HA 0.735 5.074 4.340 -0.002 0.000 0.253 359 L C -0.541 176.313 176.870 -0.028 0.000 1.054 359 L CA -1.252 53.595 54.840 0.012 0.000 0.927 359 L CB 1.897 43.956 42.059 0.000 0.000 1.513 359 L HN 0.610 nan 8.230 nan 0.000 0.471 360 R N -1.868 118.590 120.500 -0.070 0.000 2.774 360 R HA 0.772 5.111 4.340 -0.002 0.000 0.272 360 R C -1.487 174.724 176.300 -0.148 0.000 1.000 360 R CA -0.610 55.445 56.100 -0.075 0.000 0.906 360 R CB 1.425 31.705 30.300 -0.035 0.000 1.227 360 R HN 0.434 nan 8.270 nan 0.000 0.468 361 T N 2.435 116.912 114.554 -0.128 0.000 2.909 361 T HA 0.424 4.773 4.350 -0.002 0.000 0.289 361 T C -0.043 174.539 174.700 -0.198 0.000 1.005 361 T CA -0.424 61.574 62.100 -0.171 0.000 1.084 361 T CB 0.626 69.432 68.868 -0.104 0.000 0.975 361 T HN 0.286 nan 8.240 nan 0.000 0.509 362 I N 2.016 122.428 120.570 -0.263 0.000 2.433 362 I HA 0.377 4.546 4.170 -0.002 0.000 0.292 362 I C 1.092 177.057 176.117 -0.253 0.000 1.001 362 I CA -0.902 60.189 61.300 -0.348 0.000 1.119 362 I CB 1.175 38.917 38.000 -0.430 0.000 1.289 362 I HN 0.778 nan 8.210 nan 0.000 0.438 363 A N 4.316 126.995 122.820 -0.235 0.000 1.930 363 A HA -0.033 4.286 4.320 -0.002 0.000 0.215 363 A C 0.476 177.984 177.584 -0.126 0.000 1.176 363 A CA 1.167 53.125 52.037 -0.132 0.000 0.632 363 A CB -0.098 18.859 19.000 -0.072 0.000 0.819 363 A HN 0.708 nan 8.150 nan 0.000 0.445 364 D N -0.837 119.461 120.400 -0.171 0.000 2.616 364 D HA 0.389 5.028 4.640 -0.002 0.000 0.238 364 D C -2.971 173.226 176.300 -0.172 0.000 1.354 364 D CA -1.614 52.306 54.000 -0.134 0.000 0.970 364 D CB 1.986 42.733 40.800 -0.089 0.000 1.369 364 D HN 0.046 nan 8.370 nan 0.000 0.585 365 P HA 0.168 nan 4.420 nan 0.000 0.274 365 P C -0.297 176.928 177.300 -0.125 0.000 1.246 365 P CA -0.421 62.613 63.100 -0.111 0.000 0.795 365 P CB 0.721 32.370 31.700 -0.085 0.000 1.006 366 D N 1.064 121.423 120.400 -0.069 0.000 2.346 366 D HA 0.156 4.794 4.640 -0.002 0.000 0.267 366 D C -0.190 176.097 176.300 -0.022 0.000 1.320 366 D CA 0.004 53.990 54.000 -0.024 0.000 0.951 366 D CB -0.885 39.932 40.800 0.029 0.000 1.079 366 D HN 0.485 nan 8.370 nan 0.000 0.509 367 C N 2.288 121.458 119.300 -0.218 0.000 3.293 367 C HA 0.698 5.156 4.460 -0.002 0.000 0.362 367 C C -0.524 174.055 174.990 -0.684 0.000 1.539 367 C CA -1.102 57.585 59.018 -0.552 0.000 1.201 367 C CB 0.367 27.877 27.740 -0.384 0.000 1.770 367 C HN 0.451 nan 8.230 nan 0.000 0.440 368 I N 1.349 121.358 120.570 -0.936 0.000 2.493 368 I HA 0.629 4.798 4.170 -0.002 0.000 0.298 368 I C -0.048 175.571 176.117 -0.830 0.000 0.998 368 I CA -0.433 60.337 61.300 -0.883 0.000 1.137 368 I CB 1.619 38.955 38.000 -1.108 0.000 1.310 368 I HN 0.739 nan 8.210 nan 0.000 0.445 369 R N 4.217 124.445 120.500 -0.453 0.000 2.621 369 R HA 0.824 5.163 4.340 -0.002 0.000 0.292 369 R C -1.527 174.745 176.300 -0.046 0.000 0.969 369 R CA -0.508 55.462 56.100 -0.217 0.000 0.887 369 R CB 2.035 32.247 30.300 -0.147 0.000 1.180 369 R HN 0.773 nan 8.270 nan 0.000 0.450 370 A N 3.193 126.075 122.820 0.103 0.000 2.365 370 A HA 0.607 4.926 4.320 -0.002 0.000 0.318 370 A C -1.083 176.660 177.584 0.265 0.000 1.091 370 A CA -0.639 51.496 52.037 0.163 0.000 0.763 370 A CB 1.152 20.194 19.000 0.070 0.000 1.248 370 A HN 0.805 nan 8.150 nan 0.000 0.442 371 C N 1.406 120.930 119.300 0.374 0.000 2.345 371 C HA 0.595 5.054 4.460 -0.002 0.000 0.323 371 C C 0.023 175.386 174.990 0.623 0.000 1.276 371 C CA -0.797 58.497 59.018 0.460 0.000 1.543 371 C CB -0.327 27.582 27.740 0.283 0.000 2.211 371 C HN 0.802 nan 8.230 nan 0.000 0.493 372 C N 2.733 122.356 119.300 0.538 0.000 2.303 372 C HA 0.536 4.994 4.460 -0.002 0.000 0.326 372 C C 0.331 175.469 174.990 0.248 0.000 1.285 372 C CA -0.238 59.029 59.018 0.415 0.000 1.675 372 C CB -0.756 27.201 27.740 0.363 0.000 2.289 372 C HN 0.986 nan 8.230 nan 0.000 0.512 373 H N 0.160 119.069 119.070 -0.267 0.000 2.630 373 H HA 0.316 4.871 4.556 -0.002 0.000 0.343 373 H C 0.647 175.801 175.328 -0.292 0.000 1.232 373 H CA -0.753 55.045 56.048 -0.416 0.000 1.294 373 H CB 0.975 29.919 29.762 -1.362 0.000 1.746 373 H HN 0.770 nan 8.280 nan 0.000 0.593 374 Y N 0.620 120.942 120.300 0.037 0.000 2.497 374 Y HA -0.053 4.496 4.550 -0.002 0.000 0.292 374 Y C 1.522 177.317 175.900 -0.175 0.000 1.137 374 Y CA 0.992 59.042 58.100 -0.084 0.000 1.285 374 Y CB -0.619 37.801 38.460 -0.067 0.000 0.991 374 Y HN 0.463 nan 8.280 nan 0.000 0.556 375 I N -1.829 118.308 120.570 -0.721 0.000 3.728 375 I HA 0.170 4.339 4.170 -0.002 0.000 0.307 375 I C 0.316 176.273 176.117 -0.266 0.000 1.276 375 I CA -0.111 60.880 61.300 -0.515 0.000 1.285 375 I CB -0.575 36.923 38.000 -0.835 0.000 1.038 375 I HN -0.043 nan 8.210 nan 0.000 0.445 376 T N 3.286 117.709 114.554 -0.219 0.000 2.926 376 T HA 0.161 4.510 4.350 -0.002 0.000 0.307 376 T C -0.108 174.574 174.700 -0.031 0.000 1.059 376 T CA 0.040 62.093 62.100 -0.079 0.000 1.122 376 T CB 0.688 69.557 68.868 0.000 0.000 0.972 376 T HN 0.536 nan 8.240 nan 0.000 0.545 377 D N 0.729 121.127 120.400 -0.004 0.000 2.497 377 D HA 0.284 4.923 4.640 -0.002 0.000 0.243 377 D C 0.766 177.069 176.300 0.005 0.000 1.039 377 D CA -0.914 53.077 54.000 -0.014 0.000 1.052 377 D CB 0.708 41.500 40.800 -0.014 0.000 1.344 377 D HN 0.417 nan 8.370 nan 0.000 0.553 378 E N -0.523 119.627 120.200 -0.084 0.000 2.153 378 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 378 E C 1.421 178.063 176.600 0.069 0.000 0.988 378 E CA 1.002 57.328 56.400 -0.124 0.000 0.811 378 E CB 0.157 29.671 29.700 -0.310 0.000 0.746 378 E HN 0.647 nan 8.360 nan 0.000 0.466 379 E N 0.848 121.089 120.200 0.068 0.000 2.077 379 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 379 E C 1.736 178.450 176.600 0.191 0.000 0.989 379 E CA 1.097 57.564 56.400 0.112 0.000 0.800 379 E CB 0.129 29.869 29.700 0.066 0.000 0.746 379 E HN 0.275 nan 8.360 nan 0.000 0.452 380 E N 0.380 120.697 120.200 0.195 0.000 2.051 380 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 380 E C 2.250 179.154 176.600 0.507 0.000 0.991 380 E CA 1.293 57.873 56.400 0.301 0.000 0.799 380 E CB -0.115 29.674 29.700 0.148 0.000 0.748 380 E HN 0.374 nan 8.360 nan 0.000 0.449 381 I N 1.648 122.512 120.570 0.489 0.000 2.179 381 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 381 I C 2.023 178.326 176.117 0.309 0.000 1.088 381 I CA 0.810 62.395 61.300 0.475 0.000 1.357 381 I CB -0.349 37.941 38.000 0.483 0.000 1.051 381 I HN 0.109 nan 8.210 nan 0.000 0.409 382 N N -0.002 118.883 118.700 0.308 0.000 2.166 382 N HA -0.237 4.502 4.740 -0.002 0.000 0.186 382 N C 1.856 177.484 175.510 0.197 0.000 1.019 382 N CA 1.353 54.539 53.050 0.226 0.000 0.856 382 N CB -0.557 38.061 38.487 0.219 0.000 0.993 382 N HN 0.436 nan 8.380 nan 0.000 0.426 383 H N 0.744 119.901 119.070 0.145 0.000 2.389 383 H HA -0.006 4.549 4.556 -0.002 0.000 0.299 383 H C 1.947 177.341 175.328 0.109 0.000 1.081 383 H CA 0.981 57.101 56.048 0.121 0.000 1.345 383 H CB -0.313 29.535 29.762 0.143 0.000 1.393 383 H HN 0.107 nan 8.280 nan 0.000 0.520 384 L N 0.012 121.286 121.223 0.085 0.000 2.027 384 L HA -0.080 4.259 4.340 -0.002 0.000 0.206 384 L C 2.081 178.891 176.870 -0.101 0.000 1.074 384 L CA 1.519 56.332 54.840 -0.046 0.000 0.745 384 L CB -0.818 41.167 42.059 -0.122 0.000 0.898 384 L HN 0.366 nan 8.230 nan 0.000 0.433 385 L N -0.303 120.876 121.223 -0.073 0.000 2.042 385 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 385 L C 2.722 179.540 176.870 -0.086 0.000 1.076 385 L CA 1.255 56.034 54.840 -0.101 0.000 0.749 385 L CB -1.043 40.967 42.059 -0.082 0.000 0.893 385 L HN 0.432 nan 8.230 nan 0.000 0.432 386 A N -0.056 122.725 122.820 -0.065 0.000 1.908 386 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 386 A C 2.319 179.830 177.584 -0.121 0.000 1.181 386 A CA 1.428 53.423 52.037 -0.071 0.000 0.627 386 A CB -0.348 18.639 19.000 -0.022 0.000 0.818 386 A HN 0.265 nan 8.150 nan 0.000 0.445 387 R N -0.304 120.095 120.500 -0.168 0.000 2.115 387 R HA 0.119 4.458 4.340 -0.002 0.000 0.226 387 R C 1.950 178.177 176.300 -0.122 0.000 1.100 387 R CA 0.727 56.723 56.100 -0.173 0.000 0.980 387 R CB -1.160 29.029 30.300 -0.185 0.000 0.875 387 R HN 0.579 nan 8.270 nan 0.000 0.445 388 L N 0.443 121.651 121.223 -0.025 0.000 2.141 388 L HA -0.032 4.306 4.340 -0.002 0.000 0.209 388 L C 2.299 179.189 176.870 0.033 0.000 1.094 388 L CA 1.023 55.938 54.840 0.125 0.000 0.763 388 L CB -0.560 41.518 42.059 0.032 0.000 0.908 388 L HN 0.119 nan 8.230 nan 0.000 0.437 389 A N -0.528 122.245 122.820 -0.078 0.000 2.131 389 A HA -0.238 4.081 4.320 -0.002 0.000 0.220 389 A C 1.815 179.298 177.584 -0.169 0.000 1.158 389 A CA 1.699 53.680 52.037 -0.093 0.000 0.665 389 A CB -0.432 18.513 19.000 -0.091 0.000 0.795 389 A HN 0.379 nan 8.150 nan 0.000 0.460 390 D N -1.178 119.020 120.400 -0.337 0.000 2.312 390 D HA 0.039 4.678 4.640 -0.002 0.000 0.211 390 D C -0.123 175.849 176.300 -0.546 0.000 0.964 390 D CA 0.534 54.234 54.000 -0.500 0.000 0.877 390 D CB -0.006 40.382 40.800 -0.687 0.000 0.924 390 D HN 0.491 nan 8.370 nan 0.000 0.515 391 F N 0.006 119.899 119.950 -0.096 0.000 2.399 391 F HA 0.562 5.088 4.527 -0.002 0.000 0.328 391 F C 1.238 176.907 175.800 -0.219 0.000 1.084 391 F CA -0.461 57.474 58.000 -0.109 0.000 1.053 391 F CB 2.047 41.019 39.000 -0.046 0.000 1.209 391 F HN -0.214 nan 8.300 nan 0.000 0.502 392 G N 0.000 108.761 108.800 -0.066 0.000 5.446 392 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 392 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 392 G CA 0.000 44.858 45.100 -0.403 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925