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 3d3v_1_E DATA FIRST_RESID 1 DATA SEQUENCE NAGVTQTPKF QVLKTGQSMT LQcAQDMNHE YMSWYRQDPG MGLRLIHYSV DATA SEQUENCE GAGITDQGEV PNGXYNVSRS TTEDFPLRLL SAAPSQTSVY FcASRPGLAG DATA SEQUENCE GRPXEQYFGP GTRLTTEDLK NVFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFYPDHVELS WWVNGKEVHS GVSTDPQPLK EQPALNDSRY ALSSRLRVSA DATA SEQUENCE TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.476 175.510 -0.056 0.000 1.280 1 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 1 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 2 A N 2.547 125.322 122.820 -0.076 0.000 1.948 2 A HA 0.787 5.105 4.320 -0.003 0.000 0.197 2 A C 1.029 178.549 177.584 -0.107 0.000 1.911 2 A CA 1.368 53.360 52.037 -0.074 0.000 1.011 2 A CB -0.496 18.467 19.000 -0.061 0.000 1.119 2 A HN 1.559 nan 8.150 nan 0.000 0.621 3 G N -1.500 107.207 108.800 -0.154 0.000 2.475 3 G HA2 0.010 3.968 3.960 -0.003 0.000 0.223 3 G HA3 0.010 3.968 3.960 -0.003 0.000 0.223 3 G C -0.475 174.330 174.900 -0.158 0.000 1.201 3 G CA -0.203 44.773 45.100 -0.206 0.000 0.962 3 G HN 1.243 nan 8.290 nan 0.000 0.586 4 V N 2.299 122.147 119.914 -0.110 0.000 2.311 4 V HA 0.585 4.703 4.120 -0.003 0.000 0.275 4 V C 0.780 176.859 176.094 -0.024 0.000 1.022 4 V CA 0.211 62.470 62.300 -0.068 0.000 0.830 4 V CB 0.513 32.312 31.823 -0.040 0.000 1.012 4 V HN 1.230 nan 8.190 nan 0.000 0.452 5 T N 2.828 117.371 114.554 -0.019 0.000 2.909 5 T HA 0.688 5.036 4.350 -0.003 0.000 0.286 5 T C -0.444 174.275 174.700 0.031 0.000 1.002 5 T CA -0.769 61.336 62.100 0.007 0.000 1.074 5 T CB 1.430 70.300 68.868 0.004 0.000 0.984 5 T HN 0.801 nan 8.240 nan 0.000 0.495 6 Q N 0.260 120.092 119.800 0.053 0.000 2.263 6 Q HA 0.522 4.860 4.340 -0.003 0.000 0.262 6 Q C -0.970 175.069 176.000 0.064 0.000 0.984 6 Q CA -1.003 54.856 55.803 0.093 0.000 0.813 6 Q CB 1.575 30.414 28.738 0.168 0.000 1.299 6 Q HN 0.783 nan 8.270 nan 0.000 0.428 7 T N 0.185 114.775 114.554 0.060 0.000 2.929 7 T HA 0.752 5.100 4.350 -0.003 0.000 0.284 7 T C -2.389 172.323 174.700 0.019 0.000 1.014 7 T CA -1.838 60.276 62.100 0.024 0.000 1.051 7 T CB 1.389 70.271 68.868 0.024 0.000 1.028 7 T HN 0.489 nan 8.240 nan 0.000 0.485 8 P HA 0.428 nan 4.420 nan 0.000 0.280 8 P C 0.257 177.466 177.300 -0.152 0.000 1.272 8 P CA -0.859 62.203 63.100 -0.063 0.000 0.819 8 P CB 1.286 32.953 31.700 -0.055 0.000 1.122 9 K N -0.518 119.733 120.400 -0.248 0.000 2.103 9 K HA 0.089 4.407 4.320 -0.003 0.000 0.204 9 K C 0.130 176.223 176.600 -0.846 0.000 1.052 9 K CA 1.359 57.324 56.287 -0.538 0.000 0.945 9 K CB -0.166 31.984 32.500 -0.583 0.000 0.722 9 K HN 0.366 nan 8.250 nan 0.000 0.443 10 F N -0.214 119.449 119.950 -0.479 0.000 2.613 10 F HA 0.345 4.870 4.527 -0.003 0.000 0.310 10 F C -0.773 174.801 175.800 -0.376 0.000 1.085 10 F CA -1.072 56.554 58.000 -0.623 0.000 0.945 10 F CB 2.243 40.692 39.000 -0.920 0.000 1.298 10 F HN -0.268 nan 8.300 nan 0.000 0.455 11 Q N 1.485 121.223 119.800 -0.102 0.000 2.295 11 Q HA 0.607 4.945 4.340 -0.003 0.000 0.268 11 Q C -2.219 173.894 176.000 0.188 0.000 1.010 11 Q CA -0.490 55.339 55.803 0.044 0.000 0.856 11 Q CB 2.393 31.131 28.738 0.001 0.000 1.349 11 Q HN 0.585 nan 8.270 nan 0.000 0.412 12 V N 5.746 125.753 119.914 0.155 0.000 2.435 12 V HA 0.650 4.768 4.120 -0.003 0.000 0.290 12 V C -1.016 175.141 176.094 0.106 0.000 1.030 12 V CA -0.484 61.905 62.300 0.147 0.000 0.881 12 V CB 1.151 33.047 31.823 0.122 0.000 0.983 12 V HN 0.856 nan 8.190 nan 0.000 0.445 13 L N 6.426 127.714 121.223 0.108 0.000 2.342 13 L HA 0.611 4.949 4.340 -0.003 0.000 0.271 13 L C -0.010 176.920 176.870 0.099 0.000 1.008 13 L CA -0.870 54.020 54.840 0.083 0.000 0.818 13 L CB 2.139 44.230 42.059 0.054 0.000 1.296 13 L HN 0.701 nan 8.230 nan 0.000 0.427 14 K N 0.246 120.697 120.400 0.085 0.000 2.127 14 K HA 0.413 4.731 4.320 -0.003 0.000 0.240 14 K C -0.507 176.128 176.600 0.059 0.000 1.024 14 K CA -0.601 55.737 56.287 0.084 0.000 0.918 14 K CB 0.774 33.324 32.500 0.082 0.000 1.108 14 K HN 0.348 nan 8.250 nan 0.000 0.485 15 T N 0.424 115.010 114.554 0.052 0.000 2.794 15 T HA 0.370 4.718 4.350 -0.003 0.000 0.296 15 T C 0.881 175.592 174.700 0.018 0.000 0.949 15 T CA 0.542 62.663 62.100 0.034 0.000 1.101 15 T CB 0.641 69.529 68.868 0.034 0.000 0.905 15 T HN 0.897 nan 8.240 nan 0.000 0.516 16 G N 3.106 111.909 108.800 0.004 0.000 2.278 16 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.210 16 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.210 16 G C 0.185 175.079 174.900 -0.010 0.000 1.000 16 G CA -0.440 44.657 45.100 -0.005 0.000 0.635 16 G HN 0.658 nan 8.290 nan 0.000 0.495 17 Q N 1.441 121.240 119.800 -0.001 0.000 2.395 17 Q HA 0.475 4.813 4.340 -0.003 0.000 0.271 17 Q C 0.556 176.542 176.000 -0.024 0.000 1.026 17 Q CA 0.753 56.553 55.803 -0.004 0.000 0.900 17 Q CB 0.518 29.262 28.738 0.010 0.000 1.266 17 Q HN 0.633 nan 8.270 nan 0.000 0.430 18 S N 2.434 118.118 115.700 -0.027 0.000 2.509 18 S HA 0.755 5.223 4.470 -0.003 0.000 0.297 18 S C -0.615 173.956 174.600 -0.048 0.000 1.118 18 S CA -0.960 57.214 58.200 -0.044 0.000 1.074 18 S CB 1.498 64.673 63.200 -0.041 0.000 1.038 18 S HN 0.641 nan 8.310 nan 0.000 0.498 19 M N 1.384 120.941 119.600 -0.072 0.000 2.465 19 M HA 0.593 5.071 4.480 -0.003 0.000 0.284 19 M C -1.368 174.860 176.300 -0.120 0.000 1.212 19 M CA -0.240 55.011 55.300 -0.081 0.000 0.910 19 M CB 2.295 34.848 32.600 -0.078 0.000 1.725 19 M HN 0.690 nan 8.290 nan 0.000 0.477 20 T N 4.742 119.227 114.554 -0.115 0.000 2.815 20 T HA 0.646 4.994 4.350 -0.003 0.000 0.289 20 T C -0.914 173.698 174.700 -0.147 0.000 1.000 20 T CA -0.719 61.293 62.100 -0.147 0.000 0.958 20 T CB 0.278 69.083 68.868 -0.104 0.000 0.944 20 T HN 0.771 nan 8.240 nan 0.000 0.442 21 L N 4.443 125.523 121.223 -0.239 0.000 2.349 21 L HA 0.524 4.862 4.340 -0.003 0.000 0.275 21 L C 0.608 177.465 176.870 -0.021 0.000 1.115 21 L CA -0.914 53.819 54.840 -0.179 0.000 0.820 21 L CB 0.571 42.408 42.059 -0.369 0.000 1.135 21 L HN 0.494 nan 8.230 nan 0.000 0.445 22 Q N 2.378 122.247 119.800 0.115 0.000 2.301 22 Q HA 0.590 4.928 4.340 -0.003 0.000 0.267 22 Q C -0.914 175.250 176.000 0.275 0.000 1.035 22 Q CA -0.506 55.401 55.803 0.174 0.000 0.856 22 Q CB 2.962 31.756 28.738 0.093 0.000 1.337 22 Q HN 0.791 nan 8.270 nan 0.000 0.450 23 c N 0.369 119.119 118.600 0.249 0.000 2.985 23 c HA 0.917 5.485 4.570 -0.003 0.000 0.332 23 c C -1.425 172.721 174.090 0.092 0.000 1.164 23 c CA -0.041 56.376 56.329 0.145 0.000 1.347 23 c CB 1.126 43.657 42.510 0.036 0.000 1.764 23 c HN 0.990 nan 8.230 nan 0.000 0.489 24 A N 4.111 126.952 122.820 0.036 0.000 2.594 24 A HA 0.929 5.247 4.320 -0.003 0.000 0.291 24 A C -1.574 175.994 177.584 -0.025 0.000 1.105 24 A CA -0.244 51.805 52.037 0.020 0.000 0.694 24 A CB 1.965 20.979 19.000 0.022 0.000 1.291 24 A HN 1.087 nan 8.150 nan 0.000 0.410 25 Q N 1.045 120.819 119.800 -0.043 0.000 2.371 25 Q HA 0.186 4.524 4.340 -0.003 0.000 0.244 25 Q C -1.142 174.799 176.000 -0.099 0.000 0.882 25 Q CA -0.250 55.492 55.803 -0.101 0.000 0.866 25 Q CB 1.856 30.526 28.738 -0.115 0.000 1.399 25 Q HN 0.851 nan 8.270 nan 0.000 0.432 26 D N 3.344 123.675 120.400 -0.116 0.000 2.077 26 D HA -0.104 4.534 4.640 -0.003 0.000 0.196 26 D C 1.787 178.033 176.300 -0.090 0.000 0.986 26 D CA 2.149 56.097 54.000 -0.088 0.000 0.829 26 D CB 0.188 40.933 40.800 -0.092 0.000 0.983 26 D HN 0.742 nan 8.370 nan 0.000 0.453 27 M N -0.567 118.940 119.600 -0.156 0.000 2.822 27 M HA -0.019 4.459 4.480 -0.003 0.000 0.238 27 M C -0.365 175.976 176.300 0.069 0.000 1.026 27 M CA 0.873 56.109 55.300 -0.107 0.000 1.074 27 M CB -0.925 31.523 32.600 -0.253 0.000 1.445 27 M HN -0.014 nan 8.290 nan 0.000 0.561 28 N N 0.785 119.514 118.700 0.048 0.000 2.754 28 N HA -0.158 4.580 4.740 -0.003 0.000 0.248 28 N C -0.728 174.897 175.510 0.191 0.000 1.093 28 N CA 0.264 53.373 53.050 0.098 0.000 0.699 28 N CB -1.252 37.275 38.487 0.067 0.000 1.016 28 N HN 0.698 nan 8.380 nan 0.000 0.552 29 H N -0.015 119.049 119.070 -0.009 0.000 2.505 29 H HA 0.140 4.693 4.556 -0.004 0.000 0.351 29 H C 0.857 176.180 175.328 -0.009 0.000 1.151 29 H CA -0.381 55.666 56.048 -0.000 0.000 1.339 29 H CB 1.077 30.841 29.762 0.003 0.000 1.483 29 H HN 0.282 nan 8.280 nan 0.000 0.558 30 E N 1.240 121.494 120.200 0.090 0.000 2.307 30 E HA -0.080 4.268 4.350 -0.003 0.000 0.195 30 E C -0.443 176.178 176.600 0.034 0.000 0.975 30 E CA 0.298 56.718 56.400 0.033 0.000 0.878 30 E CB 0.584 30.287 29.700 0.005 0.000 0.845 30 E HN 0.351 nan 8.360 nan 0.000 0.488 31 Y N 2.104 122.365 120.300 -0.065 0.000 2.478 31 Y HA 0.352 4.900 4.550 -0.003 0.000 0.329 31 Y C -0.523 175.309 175.900 -0.114 0.000 0.967 31 Y CA -1.058 56.989 58.100 -0.088 0.000 1.255 31 Y CB -0.130 38.304 38.460 -0.043 0.000 1.103 31 Y HN -0.180 nan 8.280 nan 0.000 0.497 32 M N 2.753 122.361 119.600 0.014 0.000 2.753 32 M HA 0.686 5.164 4.480 -0.003 0.000 0.299 32 M C -0.496 175.825 176.300 0.035 0.000 1.219 32 M CA -0.902 54.345 55.300 -0.089 0.000 0.900 32 M CB 1.885 34.310 32.600 -0.293 0.000 1.628 32 M HN 0.404 nan 8.290 nan 0.000 0.502 33 S N -0.129 115.649 115.700 0.129 0.000 2.584 33 S HA 0.274 4.742 4.470 -0.003 0.000 0.282 33 S C -1.958 172.631 174.600 -0.020 0.000 1.138 33 S CA -0.790 57.496 58.200 0.144 0.000 0.987 33 S CB 0.635 63.754 63.200 -0.134 0.000 1.137 33 S HN 0.622 nan 8.310 nan 0.000 0.457 34 W N 2.491 123.894 121.300 0.172 0.000 2.261 34 W HA 0.607 5.266 4.660 -0.003 0.000 0.323 34 W C -0.406 176.091 176.519 -0.037 0.000 1.243 34 W CA -0.056 57.334 57.345 0.075 0.000 1.210 34 W CB 0.617 30.075 29.460 -0.004 0.000 1.149 34 W HN 0.608 nan 8.180 nan 0.000 0.562 35 Y N 2.202 122.799 120.300 0.495 0.000 2.433 35 Y HA 0.299 4.847 4.550 -0.003 0.000 0.337 35 Y C 0.177 176.234 175.900 0.262 0.000 1.026 35 Y CA -1.578 56.716 58.100 0.322 0.000 1.037 35 Y CB 1.584 40.259 38.460 0.359 0.000 1.245 35 Y HN 0.346 nan 8.280 nan 0.000 0.443 36 R N 2.214 122.849 120.500 0.225 0.000 2.532 36 R HA 0.588 4.926 4.340 -0.003 0.000 0.272 36 R C -1.112 175.182 176.300 -0.010 0.000 1.032 36 R CA -0.924 55.102 56.100 -0.124 0.000 1.089 36 R CB 1.817 31.883 30.300 -0.391 0.000 1.098 36 R HN 0.676 nan 8.270 nan 0.000 0.526 37 Q N 1.087 120.815 119.800 -0.120 0.000 2.347 37 Q HA 0.296 4.634 4.340 -0.003 0.000 0.271 37 Q C -1.717 174.243 176.000 -0.067 0.000 1.064 37 Q CA -0.710 55.079 55.803 -0.023 0.000 0.800 37 Q CB 2.336 31.124 28.738 0.084 0.000 1.304 37 Q HN 0.688 nan 8.270 nan 0.000 0.438 38 D N 3.131 123.518 120.400 -0.022 0.000 2.661 38 D HA 0.227 4.865 4.640 -0.003 0.000 0.228 38 D C -1.849 174.454 176.300 0.005 0.000 1.210 38 D CA -1.171 52.820 54.000 -0.014 0.000 0.826 38 D CB 2.277 43.073 40.800 -0.006 0.000 1.542 38 D HN 0.330 nan 8.370 nan 0.000 0.447 39 P HA -0.121 nan 4.420 nan 0.000 0.216 39 P C 1.158 178.468 177.300 0.017 0.000 1.150 39 P CA 1.122 64.233 63.100 0.018 0.000 0.843 39 P CB 0.373 32.089 31.700 0.026 0.000 0.787 40 G N -0.279 108.532 108.800 0.020 0.000 2.494 40 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.216 40 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.216 40 G C 1.257 176.167 174.900 0.018 0.000 1.140 40 G CA 0.483 45.595 45.100 0.020 0.000 0.801 40 G HN 0.288 nan 8.290 nan 0.000 0.536 41 M N -0.137 119.473 119.600 0.018 0.000 2.687 41 M HA 0.361 4.838 4.480 -0.003 0.000 0.413 41 M C 1.075 177.384 176.300 0.015 0.000 1.216 41 M CA 0.132 55.443 55.300 0.019 0.000 0.871 41 M CB -0.017 32.600 32.600 0.029 0.000 1.481 41 M HN 0.248 nan 8.290 nan 0.000 0.521 42 G N 3.249 112.053 108.800 0.006 0.000 2.652 42 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.318 42 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.318 42 G C -0.238 174.666 174.900 0.007 0.000 1.295 42 G CA 0.187 45.284 45.100 -0.004 0.000 0.999 42 G HN 0.523 nan 8.290 nan 0.000 0.548 43 L N 0.965 122.182 121.223 -0.011 0.000 2.305 43 L HA 0.581 4.919 4.340 -0.003 0.000 0.281 43 L C 1.025 177.953 176.870 0.097 0.000 1.085 43 L CA -0.181 54.661 54.840 0.005 0.000 0.813 43 L CB 1.124 43.084 42.059 -0.164 0.000 1.157 43 L HN 0.496 nan 8.230 nan 0.000 0.436 44 R N 2.638 123.258 120.500 0.201 0.000 2.621 44 R HA 0.490 4.828 4.340 -0.003 0.000 0.292 44 R C -1.307 175.203 176.300 0.350 0.000 0.969 44 R CA -1.135 55.098 56.100 0.222 0.000 0.887 44 R CB 2.258 32.632 30.300 0.123 0.000 1.180 44 R HN 0.304 nan 8.270 nan 0.000 0.450 45 L N 4.529 125.905 121.223 0.254 0.000 2.319 45 L HA 0.272 4.609 4.340 -0.003 0.000 0.280 45 L C 0.573 177.452 176.870 0.015 0.000 1.099 45 L CA 0.447 55.328 54.840 0.069 0.000 0.828 45 L CB 0.756 42.787 42.059 -0.047 0.000 1.150 45 L HN 0.708 nan 8.230 nan 0.000 0.442 46 I N 3.314 123.886 120.570 0.003 0.000 2.522 46 I HA 0.133 4.301 4.170 -0.003 0.000 0.240 46 I C 0.401 176.462 176.117 -0.093 0.000 1.078 46 I CA 0.045 61.331 61.300 -0.022 0.000 1.422 46 I CB -0.192 37.773 38.000 -0.058 0.000 1.188 46 I HN 0.494 nan 8.210 nan 0.000 0.442 47 H N -0.742 118.442 119.070 0.190 0.000 3.017 47 H HA 0.462 5.016 4.556 -0.004 0.000 0.346 47 H C -1.731 173.903 175.328 0.511 0.000 1.286 47 H CA -0.528 55.718 56.048 0.329 0.000 1.120 47 H CB 2.707 32.632 29.762 0.273 0.000 1.860 47 H HN 0.088 nan 8.280 nan 0.000 0.542 48 Y N -0.988 119.541 120.300 0.382 0.000 2.638 48 Y HA 0.575 5.123 4.550 -0.003 0.000 0.335 48 Y C -1.293 174.615 175.900 0.013 0.000 1.155 48 Y CA -1.153 57.072 58.100 0.208 0.000 1.046 48 Y CB 1.563 40.072 38.460 0.082 0.000 1.303 48 Y HN 0.490 nan 8.280 nan 0.000 0.460 49 S N 1.195 116.648 115.700 -0.411 0.000 2.614 49 S HA 0.486 4.954 4.470 -0.003 0.000 0.275 49 S C -0.430 173.856 174.600 -0.524 0.000 1.161 49 S CA -0.087 57.791 58.200 -0.537 0.000 0.969 49 S CB 1.096 63.900 63.200 -0.661 0.000 1.059 49 S HN 1.743 nan 8.310 nan 0.000 0.482 50 V N 2.114 121.730 119.914 -0.497 0.000 3.647 50 V HA 0.733 4.851 4.120 -0.003 0.000 0.279 50 V C 0.801 176.763 176.094 -0.220 0.000 1.314 50 V CA 0.790 62.839 62.300 -0.418 0.000 1.125 50 V CB -0.430 31.135 31.823 -0.430 0.000 0.907 50 V HN 1.049 nan 8.190 nan 0.000 0.434 51 G N -0.859 107.818 108.800 -0.206 0.000 2.608 51 G HA2 0.631 4.589 3.960 -0.003 0.000 0.291 51 G HA3 0.631 4.589 3.960 -0.003 0.000 0.291 51 G C -0.771 174.057 174.900 -0.120 0.000 1.425 51 G CA -0.424 44.598 45.100 -0.129 0.000 0.787 51 G HN 0.711 nan 8.290 nan 0.000 0.484 52 A N -0.916 121.860 122.820 -0.074 0.000 2.488 52 A HA 0.584 4.902 4.320 -0.003 0.000 0.249 52 A C 1.568 179.126 177.584 -0.044 0.000 1.083 52 A CA 1.493 53.500 52.037 -0.050 0.000 0.768 52 A CB -0.111 18.873 19.000 -0.026 0.000 1.017 52 A HN 2.788 nan 8.150 nan 0.000 0.496 53 G N 1.093 109.876 108.800 -0.029 0.000 2.317 53 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.227 53 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.227 53 G C 0.299 175.182 174.900 -0.028 0.000 1.042 53 G CA 0.270 45.358 45.100 -0.020 0.000 0.623 53 G HN 1.805 nan 8.290 nan 0.000 0.509 54 I N -0.729 119.805 120.570 -0.060 0.000 2.603 54 I HA 0.887 5.055 4.170 -0.003 0.000 0.300 54 I C -0.260 175.792 176.117 -0.108 0.000 1.017 54 I CA -0.300 60.952 61.300 -0.080 0.000 1.098 54 I CB 2.412 40.349 38.000 -0.105 0.000 1.279 54 I HN 0.316 nan 8.210 nan 0.000 0.437 55 T N 1.420 115.918 114.554 -0.092 0.000 2.932 55 T HA 0.498 4.846 4.350 -0.003 0.000 0.318 55 T C -1.708 172.934 174.700 -0.097 0.000 1.265 55 T CA -0.337 61.715 62.100 -0.079 0.000 1.036 55 T CB 2.176 71.101 68.868 0.096 0.000 1.209 55 T HN 0.857 nan 8.240 nan 0.000 0.484 56 D N 0.699 120.988 120.400 -0.184 0.000 2.579 56 D HA 0.424 5.062 4.640 -0.003 0.000 0.257 56 D C -0.721 175.668 176.300 0.148 0.000 1.176 56 D CA -0.360 53.582 54.000 -0.097 0.000 0.914 56 D CB 2.322 42.955 40.800 -0.278 0.000 1.431 56 D HN 0.801 nan 8.370 nan 0.000 0.454 57 Q N -0.009 119.896 119.800 0.176 0.000 2.199 57 Q HA 0.734 5.072 4.340 -0.003 0.000 0.232 57 Q C 0.108 176.174 176.000 0.110 0.000 0.969 57 Q CA -1.022 54.781 55.803 0.000 0.000 0.925 57 Q CB 1.597 30.270 28.738 -0.107 0.000 1.198 57 Q HN 0.383 nan 8.270 nan 0.000 0.494 58 G N 0.174 108.935 108.800 -0.065 0.000 3.194 58 G HA2 0.161 4.119 3.960 -0.003 0.000 0.160 58 G HA3 0.161 4.119 3.960 -0.003 0.000 0.160 58 G C -0.032 174.860 174.900 -0.013 0.000 1.267 58 G CA -0.310 44.780 45.100 -0.016 0.000 0.962 58 G HN 0.745 nan 8.290 nan 0.000 0.612 59 E N -0.840 119.362 120.200 0.003 0.000 2.340 59 E HA 0.114 4.462 4.350 -0.003 0.000 0.194 59 E C 0.964 177.592 176.600 0.046 0.000 0.996 59 E CA 0.522 56.940 56.400 0.029 0.000 0.869 59 E CB 0.534 30.260 29.700 0.043 0.000 0.835 59 E HN 0.293 nan 8.360 nan 0.000 0.493 60 V N -2.065 117.881 119.914 0.052 0.000 2.666 60 V HA 0.287 4.405 4.120 -0.003 0.000 0.306 60 V C -2.321 173.860 176.094 0.144 0.000 1.156 60 V CA -1.505 60.861 62.300 0.110 0.000 1.274 60 V CB 0.409 32.319 31.823 0.146 0.000 1.536 60 V HN -0.131 nan 8.190 nan 0.000 0.640 61 P HA -0.198 nan 4.420 nan 0.000 0.212 61 P C 0.946 178.441 177.300 0.325 0.000 1.178 61 P CA 1.273 64.332 63.100 -0.068 0.000 0.915 61 P CB -0.197 31.459 31.700 -0.072 0.000 0.788 62 N N 1.359 120.192 118.700 0.221 0.000 2.391 62 N HA -0.141 4.597 4.740 -0.003 0.000 0.316 62 N C 0.427 175.947 175.510 0.016 0.000 1.189 62 N CA 1.854 54.994 53.050 0.150 0.000 0.861 62 N CB -1.068 37.483 38.487 0.106 0.000 1.098 62 N HN 0.353 nan 8.380 nan 0.000 0.558 66 N N 1.637 120.317 118.700 -0.032 0.000 2.384 66 N HA 0.830 5.568 4.740 -0.003 0.000 0.301 66 N C -2.018 173.291 175.510 -0.335 0.000 1.133 66 N CA -0.503 52.439 53.050 -0.179 0.000 0.853 66 N CB 2.488 40.919 38.487 -0.093 0.000 1.241 66 N HN 0.503 nan 8.380 nan 0.000 0.502 67 V N 0.715 120.383 119.914 -0.410 0.000 3.049 67 V HA 0.613 4.731 4.120 -0.003 0.000 0.309 67 V C -0.857 175.157 176.094 -0.134 0.000 1.148 67 V CA -0.313 61.769 62.300 -0.363 0.000 0.990 67 V CB 2.239 33.750 31.823 -0.520 0.000 1.039 67 V HN 1.016 nan 8.190 nan 0.000 0.430 68 S N 3.956 119.636 115.700 -0.033 0.000 2.638 68 S HA 0.869 5.337 4.470 -0.003 0.000 0.274 68 S C -0.995 173.752 174.600 0.244 0.000 1.157 68 S CA -0.925 57.328 58.200 0.089 0.000 0.826 68 S CB 2.375 65.593 63.200 0.031 0.000 1.139 68 S HN 0.844 nan 8.310 nan 0.000 0.474 69 R N 0.712 121.326 120.500 0.190 0.000 3.033 69 R HA 0.412 4.750 4.340 -0.003 0.000 0.236 69 R C 0.230 176.581 176.300 0.084 0.000 1.774 69 R CA 0.382 56.598 56.100 0.193 0.000 1.401 69 R CB 0.015 30.392 30.300 0.129 0.000 1.539 69 R HN 0.752 nan 8.270 nan 0.000 0.618 70 S N -0.977 114.768 115.700 0.074 0.000 2.436 70 S HA -0.013 4.455 4.470 -0.003 0.000 0.228 70 S C 0.977 175.595 174.600 0.030 0.000 1.014 70 S CA 0.804 59.029 58.200 0.041 0.000 0.950 70 S CB 0.017 63.237 63.200 0.034 0.000 0.784 70 S HN 0.649 nan 8.310 nan 0.000 0.504 71 T N -1.992 112.585 114.554 0.039 0.000 2.916 71 T HA 0.458 4.806 4.350 -0.003 0.000 0.292 71 T C 0.845 175.557 174.700 0.020 0.000 1.064 71 T CA -0.473 61.642 62.100 0.026 0.000 1.011 71 T CB 1.345 70.230 68.868 0.028 0.000 1.152 71 T HN -0.094 nan 8.240 nan 0.000 0.510 72 T N 1.020 115.578 114.554 0.007 0.000 2.759 72 T HA -0.079 4.269 4.350 -0.003 0.000 0.269 72 T C 1.558 176.261 174.700 0.006 0.000 1.042 72 T CA 1.917 64.016 62.100 -0.002 0.000 1.140 72 T CB -0.318 68.552 68.868 0.003 0.000 0.864 72 T HN 0.743 nan 8.240 nan 0.000 0.455 73 E N 0.887 121.098 120.200 0.017 0.000 2.051 73 E HA 0.026 4.373 4.350 -0.003 0.000 0.189 73 E C 0.443 177.069 176.600 0.044 0.000 0.979 73 E CA 0.747 57.157 56.400 0.018 0.000 0.803 73 E CB 0.157 29.866 29.700 0.015 0.000 0.761 73 E HN 0.455 nan 8.360 nan 0.000 0.451 74 D N -0.314 120.131 120.400 0.075 0.000 2.193 74 D HA 0.158 4.796 4.640 -0.003 0.000 0.244 74 D C -1.000 175.446 176.300 0.242 0.000 1.064 74 D CA -0.329 53.748 54.000 0.128 0.000 0.845 74 D CB 1.449 42.309 40.800 0.102 0.000 1.148 74 D HN -0.038 nan 8.370 nan 0.000 0.464 75 F N 3.838 123.835 119.950 0.079 0.000 2.622 75 F HA 0.303 4.828 4.527 -0.003 0.000 0.338 75 F C -2.698 173.307 175.800 0.343 0.000 1.334 75 F CA -2.708 55.377 58.000 0.142 0.000 1.179 75 F CB 1.003 40.042 39.000 0.066 0.000 1.471 75 F HN -0.013 nan 8.300 nan 0.000 0.576 76 P HA 0.216 nan 4.420 nan 0.000 0.276 76 P C -0.908 176.285 177.300 -0.178 0.000 1.230 76 P CA -0.258 62.885 63.100 0.072 0.000 0.776 76 P CB 1.363 33.075 31.700 0.020 0.000 0.888 77 L N 4.688 125.652 121.223 -0.432 0.000 2.272 77 L HA 0.382 4.720 4.340 -0.003 0.000 0.289 77 L C 0.180 176.757 176.870 -0.489 0.000 1.032 77 L CA -0.328 54.048 54.840 -0.772 0.000 0.810 77 L CB 0.324 41.374 42.059 -1.681 0.000 1.205 77 L HN 0.278 nan 8.230 nan 0.000 0.422 78 R N 5.244 125.554 120.500 -0.317 0.000 2.407 78 R HA 0.523 4.861 4.340 -0.003 0.000 0.303 78 R C -1.352 174.854 176.300 -0.158 0.000 0.981 78 R CA -0.869 55.102 56.100 -0.216 0.000 0.905 78 R CB 0.930 31.142 30.300 -0.147 0.000 1.099 78 R HN 0.451 nan 8.270 nan 0.000 0.459 79 L N 3.601 124.733 121.223 -0.152 0.000 2.264 79 L HA 0.174 4.512 4.340 -0.003 0.000 0.287 79 L C 1.339 178.135 176.870 -0.123 0.000 1.039 79 L CA -0.261 54.498 54.840 -0.136 0.000 0.829 79 L CB 1.090 43.061 42.059 -0.146 0.000 1.211 79 L HN 0.559 nan 8.230 nan 0.000 0.427 80 L N 1.638 122.792 121.223 -0.115 0.000 2.044 80 L HA 0.115 4.453 4.340 -0.003 0.000 0.205 80 L C 1.067 177.892 176.870 -0.074 0.000 1.075 80 L CA 1.367 56.157 54.840 -0.084 0.000 0.747 80 L CB 0.134 42.153 42.059 -0.068 0.000 0.903 80 L HN 0.601 nan 8.230 nan 0.000 0.435 81 S N -0.097 115.552 115.700 -0.085 0.000 2.640 81 S HA 0.737 5.205 4.470 -0.003 0.000 0.320 81 S C -0.184 174.367 174.600 -0.081 0.000 1.097 81 S CA -0.579 57.581 58.200 -0.067 0.000 1.092 81 S CB 0.641 63.810 63.200 -0.053 0.000 0.988 81 S HN 0.495 nan 8.310 nan 0.000 0.470 82 A N 3.824 126.610 122.820 -0.056 0.000 2.407 82 A HA 0.767 5.085 4.320 -0.003 0.000 0.248 82 A C 0.412 177.981 177.584 -0.025 0.000 1.082 82 A CA 0.006 52.016 52.037 -0.045 0.000 0.785 82 A CB 0.173 19.166 19.000 -0.013 0.000 1.020 82 A HN 1.518 nan 8.150 nan 0.000 0.489 83 A N 2.608 125.419 122.820 -0.016 0.000 2.520 83 A HA 0.723 5.041 4.320 -0.003 0.000 0.298 83 A C -2.471 175.137 177.584 0.040 0.000 1.051 83 A CA -1.397 50.641 52.037 0.001 0.000 0.690 83 A CB 1.126 20.108 19.000 -0.029 0.000 1.281 83 A HN 0.438 nan 8.150 nan 0.000 0.402 84 P HA -0.102 nan 4.420 nan 0.000 0.234 84 P C 1.038 178.392 177.300 0.091 0.000 1.162 84 P CA 1.796 64.946 63.100 0.085 0.000 0.759 84 P CB 0.191 31.937 31.700 0.076 0.000 0.813 85 S N -2.770 112.975 115.700 0.076 0.000 2.557 85 S HA 0.144 4.612 4.470 -0.003 0.000 0.223 85 S C 1.370 176.044 174.600 0.124 0.000 0.969 85 S CA -0.172 58.078 58.200 0.084 0.000 0.927 85 S CB -0.331 62.905 63.200 0.060 0.000 0.806 85 S HN 0.165 nan 8.310 nan 0.000 0.489 86 Q N 0.843 120.731 119.800 0.147 0.000 2.247 86 Q HA 0.188 4.526 4.340 -0.003 0.000 0.211 86 Q C -0.417 175.770 176.000 0.312 0.000 0.861 86 Q CA -0.023 55.941 55.803 0.268 0.000 0.949 86 Q CB 0.538 29.388 28.738 0.185 0.000 1.115 86 Q HN 0.360 nan 8.270 nan 0.000 0.507 87 T N 1.210 115.886 114.554 0.203 0.000 2.734 87 T HA 0.110 4.458 4.350 -0.003 0.000 0.269 87 T C -0.220 174.554 174.700 0.124 0.000 0.964 87 T CA 0.521 62.732 62.100 0.185 0.000 1.226 87 T CB 0.077 69.041 68.868 0.160 0.000 0.910 87 T HN 0.028 nan 8.240 nan 0.000 0.534 88 S N 2.163 117.927 115.700 0.108 0.000 2.757 88 S HA 0.612 5.079 4.470 -0.003 0.000 0.285 88 S C -1.218 173.293 174.600 -0.148 0.000 1.196 88 S CA -0.678 57.452 58.200 -0.118 0.000 0.856 88 S CB 1.185 64.115 63.200 -0.449 0.000 1.212 88 S HN 0.325 nan 8.310 nan 0.000 0.516 89 V N 2.453 122.179 119.914 -0.313 0.000 2.370 89 V HA 0.497 4.615 4.120 -0.003 0.000 0.283 89 V C -1.508 174.235 176.094 -0.585 0.000 1.023 89 V CA -0.299 61.770 62.300 -0.385 0.000 0.857 89 V CB 0.744 32.319 31.823 -0.414 0.000 0.985 89 V HN 0.756 nan 8.190 nan 0.000 0.443 90 Y N 4.670 124.776 120.300 -0.323 0.000 2.331 90 Y HA 0.613 5.161 4.550 -0.003 0.000 0.338 90 Y C -0.389 175.505 175.900 -0.009 0.000 0.992 90 Y CA -0.599 57.441 58.100 -0.100 0.000 1.121 90 Y CB 1.408 39.852 38.460 -0.027 0.000 1.184 90 Y HN 0.496 nan 8.280 nan 0.000 0.469 91 F N 2.207 122.473 119.950 0.526 0.000 2.427 91 F HA 0.340 4.866 4.527 -0.002 0.000 0.348 91 F C 0.148 176.110 175.800 0.271 0.000 1.125 91 F CA -1.327 56.924 58.000 0.418 0.000 0.989 91 F CB 0.732 39.987 39.000 0.425 0.000 1.165 91 F HN 0.450 nan 8.300 nan 0.000 0.442 92 c N 3.466 122.114 118.600 0.080 0.000 2.662 92 c HA 0.721 5.289 4.570 -0.003 0.000 0.420 92 c C 0.242 174.271 174.090 -0.102 0.000 1.314 92 c CA -0.092 55.961 56.329 -0.460 0.000 1.963 92 c CB -1.108 41.058 42.510 -0.573 0.000 2.686 92 c HN 0.894 nan 8.230 nan 0.000 0.609 93 A N 4.022 126.712 122.820 -0.216 0.000 2.456 93 A HA 0.643 4.961 4.320 -0.003 0.000 0.288 93 A C -0.527 176.926 177.584 -0.218 0.000 1.042 93 A CA -0.151 51.691 52.037 -0.325 0.000 0.738 93 A CB 1.277 19.974 19.000 -0.506 0.000 1.266 93 A HN 1.193 nan 8.150 nan 0.000 0.407 94 S N 2.522 118.128 115.700 -0.156 0.000 2.532 94 S HA 0.884 5.352 4.470 -0.003 0.000 0.301 94 S C -0.484 174.209 174.600 0.154 0.000 1.083 94 S CA -0.607 57.596 58.200 0.004 0.000 1.025 94 S CB 1.581 64.777 63.200 -0.007 0.000 1.056 94 S HN 0.881 nan 8.310 nan 0.000 0.494 95 R N 2.563 123.181 120.500 0.197 0.000 2.584 95 R HA 0.414 4.752 4.340 -0.003 0.000 0.276 95 R C -2.393 173.793 176.300 -0.191 0.000 1.046 95 R CA -2.077 53.984 56.100 -0.065 0.000 0.906 95 R CB 2.018 32.079 30.300 -0.397 0.000 1.215 95 R HN 0.421 nan 8.270 nan 0.000 0.449 96 P HA -0.006 nan 4.420 nan 0.000 0.216 96 P C 0.654 177.846 177.300 -0.180 0.000 1.153 96 P CA 1.620 64.365 63.100 -0.592 0.000 0.844 96 P CB 0.381 31.798 31.700 -0.470 0.000 0.787 97 G N -0.717 108.032 108.800 -0.086 0.000 2.728 97 G HA2 -0.287 3.670 3.960 -0.003 0.000 0.269 97 G HA3 -0.287 3.670 3.960 -0.003 0.000 0.269 97 G C 0.325 175.225 174.900 -0.000 0.000 1.334 97 G CA 0.224 45.347 45.100 0.037 0.000 0.974 97 G HN 0.263 nan 8.290 nan 0.000 0.550 98 L N 2.015 123.236 121.223 -0.003 0.000 2.638 98 L HA 0.651 4.989 4.340 -0.003 0.000 0.232 98 L C 2.957 179.815 176.870 -0.020 0.000 1.099 98 L CA 1.937 56.771 54.840 -0.010 0.000 0.883 98 L CB 0.033 42.088 42.059 -0.007 0.000 1.136 98 L HN 0.922 nan 8.230 nan 0.000 0.492 99 A N -1.329 121.474 122.820 -0.028 0.000 2.072 99 A HA 0.513 4.831 4.320 -0.003 0.000 0.216 99 A C 1.669 179.236 177.584 -0.028 0.000 1.156 99 A CA 1.305 53.328 52.037 -0.024 0.000 0.701 99 A CB -0.087 18.904 19.000 -0.014 0.000 0.816 99 A HN 0.421 nan 8.150 nan 0.000 0.458 100 G N -2.002 106.769 108.800 -0.049 0.000 3.358 100 G HA2 0.330 4.288 3.960 -0.003 0.000 0.106 100 G HA3 0.330 4.288 3.960 -0.003 0.000 0.106 100 G C 0.480 175.352 174.900 -0.047 0.000 1.614 100 G CA 0.299 45.376 45.100 -0.039 0.000 1.046 100 G HN 1.038 nan 8.290 nan 0.000 0.320 101 G N 1.274 110.042 108.800 -0.053 0.000 3.005 101 G HA2 0.562 4.520 3.960 -0.003 0.000 0.342 101 G HA3 0.562 4.520 3.960 -0.003 0.000 0.342 101 G C -0.004 174.885 174.900 -0.018 0.000 1.101 101 G CA -0.148 44.937 45.100 -0.024 0.000 1.225 101 G HN 0.688 nan 8.290 nan 0.000 0.462 102 R N 0.616 121.097 120.500 -0.032 0.000 1.210 102 R HA -0.114 4.224 4.340 -0.003 0.000 0.422 102 R C -2.723 173.537 176.300 -0.068 0.000 1.319 102 R CA -0.574 55.506 56.100 -0.033 0.000 0.951 102 R CB -1.381 28.916 30.300 -0.004 0.000 3.017 102 R HN 0.455 nan 8.270 nan 0.000 0.506 106 Q N 3.122 122.670 119.800 -0.420 0.000 2.293 106 Q HA 0.409 4.747 4.340 -0.003 0.000 0.261 106 Q C -1.456 174.234 176.000 -0.515 0.000 0.960 106 Q CA -0.553 55.014 55.803 -0.393 0.000 0.882 106 Q CB 0.963 29.484 28.738 -0.360 0.000 1.275 106 Q HN 0.492 nan 8.270 nan 0.000 0.445 107 Y N 2.238 122.459 120.300 -0.131 0.000 2.488 107 Y HA 0.511 5.058 4.550 -0.004 0.000 0.325 107 Y C -0.651 175.098 175.900 -0.251 0.000 1.204 107 Y CA -0.489 57.556 58.100 -0.092 0.000 1.229 107 Y CB 1.210 39.644 38.460 -0.043 0.000 1.274 107 Y HN 0.561 nan 8.280 nan 0.000 0.493 108 F N -0.244 119.764 119.950 0.096 0.000 2.565 108 F HA 0.603 5.128 4.527 -0.004 0.000 0.313 108 F C 0.633 176.423 175.800 -0.017 0.000 1.091 108 F CA -0.969 57.014 58.000 -0.027 0.000 0.915 108 F CB 1.767 40.657 39.000 -0.183 0.000 1.208 108 F HN 0.572 nan 8.300 nan 0.000 0.453 109 G N 1.845 110.792 108.800 0.243 0.000 2.599 109 G HA2 0.345 4.303 3.960 -0.003 0.000 0.264 109 G HA3 0.345 4.303 3.960 -0.003 0.000 0.264 109 G C -2.019 173.027 174.900 0.244 0.000 1.200 109 G CA -1.092 44.119 45.100 0.184 0.000 0.896 109 G HN 0.451 nan 8.290 nan 0.000 0.536 110 P HA 0.176 nan 4.420 nan 0.000 0.249 110 P C 0.787 178.260 177.300 0.287 0.000 1.229 110 P CA 0.973 64.182 63.100 0.182 0.000 0.788 110 P CB 0.231 31.975 31.700 0.073 0.000 1.072 111 G N -0.702 108.290 108.800 0.321 0.000 2.692 111 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.686 111 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.686 111 G C -0.927 173.900 174.900 -0.120 0.000 1.243 111 G CA -0.786 44.363 45.100 0.082 0.000 0.782 111 G HN 0.093 nan 8.290 nan 0.000 0.625 112 T N 2.665 117.125 114.554 -0.158 0.000 2.864 112 T HA 0.493 4.841 4.350 -0.003 0.000 0.299 112 T C 0.487 175.073 174.700 -0.190 0.000 1.011 112 T CA -0.714 61.276 62.100 -0.183 0.000 0.975 112 T CB 0.831 69.676 68.868 -0.038 0.000 0.962 112 T HN 0.629 nan 8.240 nan 0.000 0.448 113 R N 2.679 122.971 120.500 -0.347 0.000 2.296 113 R HA 0.337 4.675 4.340 -0.003 0.000 0.323 113 R C -0.599 175.657 176.300 -0.074 0.000 1.067 113 R CA -0.634 55.350 56.100 -0.194 0.000 0.946 113 R CB 0.478 30.654 30.300 -0.206 0.000 0.991 113 R HN 0.358 nan 8.270 nan 0.000 0.448 114 L N 2.337 123.643 121.223 0.138 0.000 2.333 114 L HA 0.412 4.750 4.340 -0.003 0.000 0.280 114 L C -0.345 176.690 176.870 0.274 0.000 1.004 114 L CA 0.071 55.032 54.840 0.201 0.000 0.820 114 L CB 2.148 44.322 42.059 0.192 0.000 1.247 114 L HN 0.409 nan 8.230 nan 0.000 0.416 115 T N 2.551 117.289 114.554 0.306 0.000 2.844 115 T HA 0.825 5.173 4.350 -0.003 0.000 0.274 115 T C -0.877 173.922 174.700 0.166 0.000 0.991 115 T CA -0.144 62.064 62.100 0.180 0.000 0.983 115 T CB 1.474 70.317 68.868 -0.042 0.000 1.310 115 T HN 0.874 nan 8.240 nan 0.000 0.596 116 T N -0.573 114.095 114.554 0.191 0.000 3.013 116 T HA 0.123 4.471 4.350 -0.003 0.000 0.359 116 T C 0.137 174.912 174.700 0.125 0.000 1.845 116 T CA -0.462 61.757 62.100 0.198 0.000 1.075 116 T CB 1.081 70.132 68.868 0.304 0.000 1.727 116 T HN 0.625 nan 8.240 nan 0.000 0.503 117 E N 0.669 120.922 120.200 0.088 0.000 2.107 117 E HA -0.014 4.334 4.350 -0.003 0.000 0.191 117 E C -0.125 176.508 176.600 0.056 0.000 0.982 117 E CA 0.853 57.288 56.400 0.058 0.000 0.809 117 E CB 0.208 29.930 29.700 0.037 0.000 0.756 117 E HN 0.539 nan 8.360 nan 0.000 0.459 118 D N -0.532 119.905 120.400 0.061 0.000 2.629 118 D HA 0.080 4.718 4.640 -0.003 0.000 0.250 118 D C 0.032 176.392 176.300 0.101 0.000 1.126 118 D CA -0.447 53.589 54.000 0.059 0.000 0.852 118 D CB 1.698 42.517 40.800 0.032 0.000 1.335 118 D HN -0.039 nan 8.370 nan 0.000 0.518 119 L N 3.667 124.963 121.223 0.121 0.000 2.478 119 L HA 0.192 4.530 4.340 -0.003 0.000 0.223 119 L C 1.874 178.896 176.870 0.254 0.000 1.140 119 L CA 1.130 56.084 54.840 0.191 0.000 0.842 119 L CB -0.292 41.886 42.059 0.199 0.000 0.953 119 L HN 0.481 nan 8.230 nan 0.000 0.452 120 K N -0.539 119.960 120.400 0.165 0.000 2.360 120 K HA -0.097 4.221 4.320 -0.003 0.000 0.201 120 K C 1.339 178.029 176.600 0.150 0.000 1.046 120 K CA 0.709 57.078 56.287 0.136 0.000 0.945 120 K CB -0.098 32.404 32.500 0.003 0.000 0.750 120 K HN 0.419 nan 8.250 nan 0.000 0.464 121 N N 0.807 119.610 118.700 0.172 0.000 2.573 121 N HA -0.072 4.666 4.740 -0.003 0.000 0.187 121 N C -0.075 175.671 175.510 0.394 0.000 1.107 121 N CA 0.488 53.668 53.050 0.217 0.000 0.918 121 N CB 0.174 38.643 38.487 -0.031 0.000 0.966 121 N HN -0.073 nan 8.380 nan 0.000 0.448 122 V N 2.045 122.139 119.914 0.301 0.000 2.455 122 V HA 0.181 4.299 4.120 -0.003 0.000 0.273 122 V C -0.265 175.890 176.094 0.101 0.000 1.045 122 V CA 0.055 62.577 62.300 0.369 0.000 0.976 122 V CB -0.189 31.796 31.823 0.271 0.000 0.993 122 V HN -0.051 nan 8.190 nan 0.000 0.475 123 F N 6.673 126.786 119.950 0.271 0.000 2.540 123 F HA 0.575 5.100 4.527 -0.004 0.000 0.317 123 F C -2.110 173.517 175.800 -0.288 0.000 1.104 123 F CA -2.241 55.794 58.000 0.058 0.000 0.913 123 F CB 2.749 41.799 39.000 0.083 0.000 1.170 123 F HN 0.329 nan 8.300 nan 0.000 0.450 124 P HA 0.320 nan 4.420 nan 0.000 0.276 124 P C -2.869 174.159 177.300 -0.453 0.000 1.261 124 P CA -1.885 60.593 63.100 -1.038 0.000 0.800 124 P CB 0.633 31.995 31.700 -0.564 0.000 1.066 125 P HA 0.387 nan 4.420 nan 0.000 0.285 125 P C -0.810 176.439 177.300 -0.084 0.000 1.269 125 P CA -0.518 62.505 63.100 -0.129 0.000 0.844 125 P CB 0.806 32.351 31.700 -0.258 0.000 1.094 126 E N 0.033 120.235 120.200 0.004 0.000 2.197 126 E HA 0.424 4.772 4.350 -0.003 0.000 0.281 126 E C -0.807 175.791 176.600 -0.002 0.000 0.995 126 E CA -0.846 55.550 56.400 -0.006 0.000 0.808 126 E CB 1.166 30.878 29.700 0.020 0.000 1.093 126 E HN 0.108 nan 8.360 nan 0.000 0.394 127 V N 2.060 121.950 119.914 -0.038 0.000 2.495 127 V HA 0.673 4.791 4.120 -0.003 0.000 0.298 127 V C -0.311 175.748 176.094 -0.057 0.000 1.031 127 V CA -0.726 61.544 62.300 -0.049 0.000 0.871 127 V CB 1.496 33.255 31.823 -0.105 0.000 0.988 127 V HN 0.772 nan 8.190 nan 0.000 0.432 128 A N 4.204 126.999 122.820 -0.043 0.000 2.365 128 A HA 0.869 5.187 4.320 -0.003 0.000 0.318 128 A C -0.954 176.531 177.584 -0.164 0.000 1.091 128 A CA -0.603 51.343 52.037 -0.152 0.000 0.763 128 A CB 1.873 20.735 19.000 -0.231 0.000 1.248 128 A HN 0.616 nan 8.150 nan 0.000 0.442 129 V N 2.442 122.226 119.914 -0.218 0.000 2.427 129 V HA 0.444 4.562 4.120 -0.003 0.000 0.286 129 V C -0.968 174.992 176.094 -0.223 0.000 1.034 129 V CA -0.112 62.142 62.300 -0.077 0.000 0.893 129 V CB 0.915 32.760 31.823 0.036 0.000 0.982 129 V HN 0.707 nan 8.190 nan 0.000 0.452 130 F N 2.857 122.856 119.950 0.082 0.000 2.420 130 F HA 0.457 4.982 4.527 -0.004 0.000 0.342 130 F C 0.681 176.476 175.800 -0.009 0.000 1.113 130 F CA -0.498 57.527 58.000 0.041 0.000 1.059 130 F CB 1.246 40.262 39.000 0.026 0.000 1.128 130 F HN 0.440 nan 8.300 nan 0.000 0.475 131 E N 4.514 124.787 120.200 0.122 0.000 2.301 131 E HA 0.242 4.590 4.350 -0.003 0.000 0.275 131 E C -2.133 174.390 176.600 -0.128 0.000 1.030 131 E CA -1.968 54.420 56.400 -0.021 0.000 0.852 131 E CB 0.613 30.403 29.700 0.151 0.000 1.060 131 E HN 0.237 nan 8.360 nan 0.000 0.401 132 P HA -0.093 nan 4.420 nan 0.000 0.265 132 P C -0.389 176.803 177.300 -0.180 0.000 1.187 132 P CA 0.066 62.935 63.100 -0.385 0.000 0.766 132 P CB 0.782 32.043 31.700 -0.733 0.000 0.820 133 S N 1.286 116.920 115.700 -0.110 0.000 2.572 133 S HA -0.000 4.468 4.470 -0.003 0.000 0.279 133 S C 1.345 175.935 174.600 -0.016 0.000 1.341 133 S CA -0.339 57.838 58.200 -0.039 0.000 1.043 133 S CB 0.076 63.254 63.200 -0.037 0.000 0.887 133 S HN 0.375 nan 8.310 nan 0.000 0.516 134 E N 3.164 123.377 120.200 0.022 0.000 2.208 134 E HA -0.084 4.264 4.350 -0.003 0.000 0.193 134 E C 2.167 178.785 176.600 0.031 0.000 0.988 134 E CA 1.037 57.464 56.400 0.045 0.000 0.828 134 E CB -0.305 29.428 29.700 0.055 0.000 0.763 134 E HN 0.766 nan 8.360 nan 0.000 0.478 135 A N 1.887 124.711 122.820 0.008 0.000 1.972 135 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 135 A C 2.094 179.685 177.584 0.011 0.000 1.169 135 A CA 1.527 53.559 52.037 -0.009 0.000 0.635 135 A CB -0.375 18.601 19.000 -0.041 0.000 0.810 135 A HN 0.268 nan 8.150 nan 0.000 0.446 136 E N -0.198 120.006 120.200 0.008 0.000 2.076 136 E HA -0.105 4.243 4.350 -0.003 0.000 0.190 136 E C 1.823 178.451 176.600 0.046 0.000 0.979 136 E CA 1.011 57.425 56.400 0.022 0.000 0.807 136 E CB -0.164 29.514 29.700 -0.036 0.000 0.761 136 E HN 0.674 nan 8.360 nan 0.000 0.454 137 I N 0.311 120.900 120.570 0.033 0.000 2.315 137 I HA -0.147 4.021 4.170 -0.003 0.000 0.248 137 I C 2.175 178.340 176.117 0.081 0.000 1.117 137 I CA 0.629 61.963 61.300 0.056 0.000 1.404 137 I CB -0.040 38.011 38.000 0.086 0.000 1.071 137 I HN -0.024 nan 8.210 nan 0.000 0.419 138 S N -1.099 114.654 115.700 0.089 0.000 2.768 138 S HA -0.005 4.463 4.470 -0.003 0.000 0.246 138 S C 0.818 175.511 174.600 0.155 0.000 1.006 138 S CA 0.248 58.506 58.200 0.096 0.000 1.075 138 S CB -0.667 62.577 63.200 0.074 0.000 0.786 138 S HN 0.511 nan 8.310 nan 0.000 0.468 139 H N -1.025 118.052 119.070 0.010 0.000 2.129 139 H HA 0.144 4.698 4.556 -0.003 0.000 0.165 139 H C 1.681 177.010 175.328 0.002 0.000 0.928 139 H CA 1.191 57.241 56.048 0.004 0.000 0.904 139 H CB 0.153 29.913 29.762 -0.003 0.000 0.940 139 H HN 0.380 nan 8.280 nan 0.000 0.394 140 T N -2.129 112.425 114.554 -0.001 0.000 2.975 140 T HA 0.182 4.530 4.350 -0.003 0.000 0.257 140 T C 0.434 175.119 174.700 -0.024 0.000 1.003 140 T CA 0.484 62.542 62.100 -0.069 0.000 0.932 140 T CB 0.498 69.343 68.868 -0.038 0.000 1.087 140 T HN 0.144 nan 8.240 nan 0.000 0.512 141 Q N 0.623 120.431 119.800 0.013 0.000 2.475 141 Q HA -0.132 4.206 4.340 -0.003 0.000 0.280 141 Q C -0.595 175.424 176.000 0.031 0.000 1.234 141 Q CA 0.994 56.817 55.803 0.034 0.000 0.873 141 Q CB -1.834 26.925 28.738 0.035 0.000 1.256 141 Q HN 0.679 nan 8.270 nan 0.000 0.475 142 K N -1.081 119.323 120.400 0.006 0.000 2.444 142 K HA 0.885 5.203 4.320 -0.003 0.000 0.252 142 K C -1.149 175.411 176.600 -0.067 0.000 0.993 142 K CA -0.449 55.827 56.287 -0.018 0.000 0.847 142 K CB 2.029 34.507 32.500 -0.038 0.000 1.340 142 K HN 0.047 nan 8.250 nan 0.000 0.446 143 A N 1.249 123.991 122.820 -0.130 0.000 2.457 143 A HA 0.392 4.710 4.320 -0.003 0.000 0.283 143 A C -1.036 176.333 177.584 -0.359 0.000 1.166 143 A CA -0.604 51.256 52.037 -0.294 0.000 0.740 143 A CB 0.982 19.723 19.000 -0.432 0.000 1.181 143 A HN 0.498 nan 8.150 nan 0.000 0.446 144 T N 3.579 117.940 114.554 -0.321 0.000 2.727 144 T HA 0.448 4.795 4.350 -0.003 0.000 0.298 144 T C -0.080 174.413 174.700 -0.344 0.000 0.942 144 T CA 0.173 62.098 62.100 -0.291 0.000 0.997 144 T CB -0.073 68.685 68.868 -0.184 0.000 0.917 144 T HN 0.417 nan 8.240 nan 0.000 0.487 145 L N 4.703 125.684 121.223 -0.404 0.000 2.290 145 L HA 0.535 4.873 4.340 -0.003 0.000 0.284 145 L C 0.400 177.239 176.870 -0.051 0.000 1.078 145 L CA -0.478 54.189 54.840 -0.287 0.000 0.815 145 L CB 1.007 42.835 42.059 -0.386 0.000 1.162 145 L HN 0.470 nan 8.230 nan 0.000 0.435 146 V N 0.791 120.792 119.914 0.144 0.000 2.881 146 V HA 0.680 4.798 4.120 -0.003 0.000 0.316 146 V C -0.746 175.631 176.094 0.473 0.000 1.070 146 V CA -0.811 61.661 62.300 0.286 0.000 0.976 146 V CB 1.860 33.758 31.823 0.125 0.000 1.038 146 V HN 0.897 nan 8.190 nan 0.000 0.446 147 c N 5.695 124.550 118.600 0.425 0.000 2.547 147 c HA 0.600 5.168 4.570 -0.003 0.000 0.327 147 c C -0.466 173.754 174.090 0.216 0.000 1.076 147 c CA -0.647 55.850 56.329 0.281 0.000 1.390 147 c CB -0.764 41.758 42.510 0.019 0.000 1.918 147 c HN 0.995 nan 8.230 nan 0.000 0.438 148 L N 5.633 127.030 121.223 0.289 0.000 2.281 148 L HA 0.544 4.882 4.340 -0.003 0.000 0.285 148 L C 0.767 177.726 176.870 0.148 0.000 1.074 148 L CA 0.018 54.989 54.840 0.217 0.000 0.817 148 L CB 1.016 43.240 42.059 0.274 0.000 1.168 148 L HN 0.802 nan 8.230 nan 0.000 0.434 149 A N 3.067 125.969 122.820 0.137 0.000 2.276 149 A HA 0.773 5.091 4.320 -0.003 0.000 0.316 149 A C -0.018 177.746 177.584 0.299 0.000 1.229 149 A CA -0.366 51.744 52.037 0.123 0.000 0.851 149 A CB 0.786 19.794 19.000 0.013 0.000 1.165 149 A HN 0.715 nan 8.150 nan 0.000 0.513 150 T N -1.247 113.474 114.554 0.280 0.000 2.883 150 T HA 0.661 5.008 4.350 -0.003 0.000 0.301 150 T C 0.478 175.326 174.700 0.246 0.000 1.158 150 T CA -0.098 62.159 62.100 0.263 0.000 1.007 150 T CB 1.367 70.316 68.868 0.135 0.000 1.186 150 T HN 2.318 nan 8.240 nan 0.000 0.499 151 G N 1.310 110.171 108.800 0.102 0.000 2.256 151 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.272 151 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.272 151 G C -0.284 174.665 174.900 0.081 0.000 1.076 151 G CA 0.251 45.347 45.100 -0.007 0.000 0.882 151 G HN 1.420 nan 8.290 nan 0.000 0.497 152 F N -1.355 118.632 119.950 0.060 0.000 2.546 152 F HA 0.865 5.390 4.527 -0.004 0.000 0.320 152 F C -0.607 175.416 175.800 0.372 0.000 1.076 152 F CA -2.971 55.114 58.000 0.141 0.000 0.928 152 F CB 1.503 40.516 39.000 0.023 0.000 1.189 152 F HN 0.184 nan 8.300 nan 0.000 0.465 153 Y N 3.689 124.257 120.300 0.447 0.000 2.433 153 Y HA 0.661 5.209 4.550 -0.003 0.000 0.337 153 Y C -3.073 173.139 175.900 0.519 0.000 1.026 153 Y CA -2.480 55.874 58.100 0.423 0.000 1.037 153 Y CB 2.713 41.350 38.460 0.295 0.000 1.245 153 Y HN 0.482 nan 8.280 nan 0.000 0.443 154 P HA 0.179 nan 4.420 nan 0.000 0.297 154 P C -0.762 176.468 177.300 -0.116 0.000 1.307 154 P CA -0.263 62.445 63.100 -0.653 0.000 0.773 154 P CB 0.816 31.811 31.700 -1.175 0.000 1.265 155 D N -1.480 118.688 120.400 -0.387 0.000 2.826 155 D HA -0.086 4.552 4.640 -0.003 0.000 0.247 155 D C -0.398 175.961 176.300 0.098 0.000 1.238 155 D CA 0.410 54.281 54.000 -0.214 0.000 0.894 155 D CB -1.549 38.822 40.800 -0.715 0.000 1.100 155 D HN 0.510 nan 8.370 nan 0.000 0.453 156 H N -0.120 118.942 119.070 -0.012 0.000 2.556 156 H HA 0.374 4.927 4.556 -0.003 0.000 0.240 156 H C -0.009 175.017 175.328 -0.503 0.000 1.543 156 H CA -0.951 54.848 56.048 -0.415 0.000 1.287 156 H CB 0.641 30.131 29.762 -0.453 0.000 1.529 156 H HN 0.088 nan 8.280 nan 0.000 0.553 157 V N -0.501 119.269 119.914 -0.240 0.000 3.141 157 V HA 0.567 4.685 4.120 -0.003 0.000 0.312 157 V C -0.369 175.683 176.094 -0.070 0.000 1.157 157 V CA -1.119 61.079 62.300 -0.171 0.000 1.041 157 V CB 2.929 34.601 31.823 -0.251 0.000 1.071 157 V HN 0.454 nan 8.190 nan 0.000 0.441 158 E N 1.020 121.212 120.200 -0.014 0.000 2.432 158 E HA 0.477 4.825 4.350 -0.003 0.000 0.272 158 E C -1.369 175.249 176.600 0.031 0.000 0.937 158 E CA -0.343 56.103 56.400 0.076 0.000 0.812 158 E CB 2.144 31.951 29.700 0.178 0.000 1.377 158 E HN 0.741 nan 8.360 nan 0.000 0.399 159 L N 2.442 123.679 121.223 0.025 0.000 2.436 159 L HA 0.479 4.817 4.340 -0.003 0.000 0.265 159 L C -0.653 176.240 176.870 0.039 0.000 1.168 159 L CA 0.299 55.133 54.840 -0.010 0.000 0.815 159 L CB 0.741 42.789 42.059 -0.018 0.000 1.109 159 L HN 0.554 nan 8.230 nan 0.000 0.462 160 S N 1.242 116.956 115.700 0.024 0.000 2.535 160 S HA 0.451 4.919 4.470 -0.003 0.000 0.272 160 S C -1.604 173.055 174.600 0.099 0.000 1.149 160 S CA -0.930 57.323 58.200 0.088 0.000 0.888 160 S CB 0.617 63.956 63.200 0.231 0.000 1.110 160 S HN 0.506 nan 8.310 nan 0.000 0.463 161 W N 0.881 122.192 121.300 0.019 0.000 2.496 161 W HA 0.698 5.356 4.660 -0.003 0.000 0.327 161 W C -1.315 175.222 176.519 0.030 0.000 1.086 161 W CA 0.028 57.430 57.345 0.095 0.000 1.222 161 W CB 1.286 30.761 29.460 0.025 0.000 1.304 161 W HN 0.696 nan 8.180 nan 0.000 0.547 162 W N 4.280 125.690 121.300 0.183 0.000 2.543 162 W HA 0.474 5.132 4.660 -0.003 0.000 0.318 162 W C -0.625 175.915 176.519 0.034 0.000 1.002 162 W CA -1.263 56.125 57.345 0.072 0.000 1.302 162 W CB 0.790 30.260 29.460 0.016 0.000 1.299 162 W HN 0.146 nan 8.180 nan 0.000 0.424 163 V N 1.835 121.835 119.914 0.144 0.000 2.439 163 V HA 0.458 4.576 4.120 -0.003 0.000 0.282 163 V C 0.776 176.882 176.094 0.020 0.000 1.039 163 V CA -0.582 61.698 62.300 -0.034 0.000 0.913 163 V CB 1.517 33.240 31.823 -0.168 0.000 0.983 163 V HN 0.765 nan 8.190 nan 0.000 0.460 164 N N 3.325 122.012 118.700 -0.021 0.000 2.690 164 N HA -0.236 4.502 4.740 -0.003 0.000 0.249 164 N C 1.122 176.702 175.510 0.117 0.000 1.125 164 N CA 2.190 55.268 53.050 0.047 0.000 0.794 164 N CB -1.298 37.198 38.487 0.015 0.000 1.152 164 N HN 1.932 nan 8.380 nan 0.000 0.571 165 G N -1.575 107.342 108.800 0.195 0.000 2.336 165 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.194 165 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.194 165 G C -0.078 175.039 174.900 0.363 0.000 0.999 165 G CA 0.279 45.526 45.100 0.244 0.000 0.669 165 G HN 0.402 nan 8.290 nan 0.000 0.482 166 K N 0.779 121.318 120.400 0.233 0.000 2.259 166 K HA 0.477 4.795 4.320 -0.003 0.000 0.249 166 K C -0.834 175.682 176.600 -0.140 0.000 0.942 166 K CA -0.663 55.667 56.287 0.073 0.000 0.816 166 K CB 2.058 34.577 32.500 0.031 0.000 1.155 166 K HN 0.191 nan 8.250 nan 0.000 0.428 167 E N 2.590 122.479 120.200 -0.518 0.000 2.223 167 E HA 0.136 4.484 4.350 -0.003 0.000 0.282 167 E C -0.662 175.704 176.600 -0.391 0.000 1.046 167 E CA -0.685 55.238 56.400 -0.795 0.000 0.857 167 E CB 0.827 29.774 29.700 -1.254 0.000 1.055 167 E HN 0.318 nan 8.360 nan 0.000 0.409 168 V N 2.950 122.703 119.914 -0.269 0.000 2.439 168 V HA 0.291 4.409 4.120 -0.003 0.000 0.282 168 V C -0.119 175.844 176.094 -0.219 0.000 1.039 168 V CA -0.398 61.813 62.300 -0.149 0.000 0.913 168 V CB 1.232 33.004 31.823 -0.084 0.000 0.983 168 V HN 0.770 nan 8.190 nan 0.000 0.460 169 H N 1.471 120.495 119.070 -0.076 0.000 2.705 169 H HA 0.203 4.757 4.556 -0.003 0.000 0.269 169 H C 1.908 177.200 175.328 -0.060 0.000 0.998 169 H CA 0.853 56.871 56.048 -0.050 0.000 1.193 169 H CB 0.591 30.323 29.762 -0.049 0.000 1.485 169 H HN 0.739 nan 8.280 nan 0.000 0.521 170 S N -0.581 115.136 115.700 0.029 0.000 2.562 170 S HA 0.080 4.548 4.470 -0.003 0.000 0.221 170 S C 1.796 176.355 174.600 -0.068 0.000 0.975 170 S CA 0.750 58.938 58.200 -0.019 0.000 0.918 170 S CB 0.403 63.577 63.200 -0.043 0.000 0.772 170 S HN 0.572 nan 8.310 nan 0.000 0.531 171 G N 0.567 109.305 108.800 -0.102 0.000 4.385 171 G HA2 0.386 4.344 3.960 -0.003 0.000 0.283 171 G HA3 0.386 4.344 3.960 -0.003 0.000 0.283 171 G C -0.454 174.347 174.900 -0.166 0.000 1.020 171 G CA -0.076 44.940 45.100 -0.139 0.000 0.790 171 G HN 0.303 nan 8.290 nan 0.000 0.420 172 V N 1.964 121.806 119.914 -0.121 0.000 2.483 172 V HA 0.784 4.902 4.120 -0.003 0.000 0.295 172 V C -0.360 175.721 176.094 -0.022 0.000 1.035 172 V CA -0.337 61.896 62.300 -0.111 0.000 0.896 172 V CB 1.915 33.703 31.823 -0.059 0.000 0.986 172 V HN 0.445 nan 8.190 nan 0.000 0.447 173 S N 3.781 119.480 115.700 -0.002 0.000 2.669 173 S HA 0.545 5.012 4.470 -0.003 0.000 0.315 173 S C -0.322 174.337 174.600 0.099 0.000 1.106 173 S CA -0.551 57.675 58.200 0.043 0.000 1.107 173 S CB 1.112 64.324 63.200 0.020 0.000 0.990 173 S HN 0.785 nan 8.310 nan 0.000 0.471 174 T N 3.150 117.780 114.554 0.126 0.000 2.909 174 T HA 0.284 4.632 4.350 -0.003 0.000 0.289 174 T C -0.104 174.661 174.700 0.109 0.000 1.005 174 T CA -0.399 61.790 62.100 0.149 0.000 1.084 174 T CB 0.465 69.424 68.868 0.152 0.000 0.975 174 T HN 0.616 nan 8.240 nan 0.000 0.509 175 D N 3.414 123.880 120.400 0.109 0.000 2.488 175 D HA 0.043 4.681 4.640 -0.003 0.000 0.238 175 D C -0.846 175.507 176.300 0.089 0.000 1.138 175 D CA -1.424 52.631 54.000 0.092 0.000 0.873 175 D CB 1.031 41.890 40.800 0.099 0.000 1.183 175 D HN 0.292 nan 8.370 nan 0.000 0.458 176 P HA -0.151 nan 4.420 nan 0.000 0.214 176 P C -0.056 177.289 177.300 0.076 0.000 1.163 176 P CA 1.392 64.533 63.100 0.068 0.000 0.883 176 P CB 0.239 31.971 31.700 0.052 0.000 0.788 177 Q N -0.445 119.399 119.800 0.074 0.000 2.323 177 Q HA 0.596 4.934 4.340 -0.003 0.000 0.271 177 Q C -2.980 173.070 176.000 0.083 0.000 1.048 177 Q CA -2.784 53.061 55.803 0.070 0.000 0.792 177 Q CB 1.185 29.957 28.738 0.055 0.000 1.280 177 Q HN -0.089 nan 8.270 nan 0.000 0.441 178 P HA -0.049 nan 4.420 nan 0.000 0.262 178 P C -0.958 176.421 177.300 0.132 0.000 1.182 178 P CA -0.039 63.123 63.100 0.105 0.000 0.761 178 P CB 0.336 32.048 31.700 0.019 0.000 0.795 179 L N 2.911 124.245 121.223 0.184 0.000 2.307 179 L HA 0.348 4.686 4.340 -0.003 0.000 0.282 179 L C -0.024 176.975 176.870 0.215 0.000 1.051 179 L CA -0.546 54.400 54.840 0.176 0.000 0.804 179 L CB 0.746 42.862 42.059 0.095 0.000 1.197 179 L HN 0.170 nan 8.230 nan 0.000 0.431 180 K N 4.394 124.880 120.400 0.142 0.000 2.378 180 K HA 0.044 4.362 4.320 -0.003 0.000 0.288 180 K C 0.404 176.932 176.600 -0.120 0.000 1.057 180 K CA -0.006 56.224 56.287 -0.094 0.000 0.971 180 K CB 0.996 33.456 32.500 -0.067 0.000 0.975 180 K HN 0.765 nan 8.250 nan 0.000 0.475 181 E N 2.168 122.246 120.200 -0.203 0.000 2.028 181 E HA -0.179 4.169 4.350 -0.003 0.000 0.191 181 E C 0.083 176.609 176.600 -0.124 0.000 0.988 181 E CA 1.243 57.556 56.400 -0.145 0.000 0.799 181 E CB 0.260 29.854 29.700 -0.176 0.000 0.755 181 E HN 0.460 nan 8.360 nan 0.000 0.447 182 Q N 0.515 120.222 119.800 -0.155 0.000 2.674 182 Q HA 0.163 4.501 4.340 -0.003 0.000 0.249 182 Q C -2.386 173.542 176.000 -0.118 0.000 1.011 182 Q CA -1.690 54.043 55.803 -0.117 0.000 0.734 182 Q CB 1.729 30.400 28.738 -0.112 0.000 1.201 182 Q HN 0.045 nan 8.270 nan 0.000 0.498 183 P HA -0.023 nan 4.420 nan 0.000 0.251 183 P C -0.133 177.136 177.300 -0.052 0.000 1.624 183 P CA 0.420 63.479 63.100 -0.068 0.000 0.907 183 P CB 0.213 31.892 31.700 -0.035 0.000 1.867 184 A N 0.798 123.579 122.820 -0.065 0.000 1.988 184 A HA 0.221 4.539 4.320 -0.003 0.000 0.201 184 A C 1.054 178.607 177.584 -0.053 0.000 1.410 184 A CA 0.211 52.218 52.037 -0.050 0.000 0.832 184 A CB -0.271 18.698 19.000 -0.052 0.000 0.981 184 A HN 0.235 nan 8.150 nan 0.000 0.492 185 L N 0.428 121.604 121.223 -0.078 0.000 2.439 185 L HA 0.259 4.597 4.340 -0.003 0.000 0.261 185 L C 0.822 177.651 176.870 -0.068 0.000 1.153 185 L CA -0.645 54.145 54.840 -0.082 0.000 0.808 185 L CB 0.232 42.219 42.059 -0.119 0.000 1.126 185 L HN 0.192 nan 8.230 nan 0.000 0.460 186 N N 0.497 119.170 118.700 -0.046 0.000 2.415 186 N HA -0.065 4.673 4.740 -0.003 0.000 0.176 186 N C 0.410 175.915 175.510 -0.008 0.000 1.042 186 N CA 0.534 53.587 53.050 0.005 0.000 0.902 186 N CB 0.012 38.518 38.487 0.031 0.000 0.986 186 N HN 0.646 nan 8.380 nan 0.000 0.447 187 D N -1.529 118.777 120.400 -0.156 0.000 2.427 187 D HA 0.079 4.717 4.640 -0.003 0.000 0.224 187 D C -0.015 176.002 176.300 -0.472 0.000 1.157 187 D CA -0.285 53.435 54.000 -0.466 0.000 0.828 187 D CB -0.029 40.515 40.800 -0.425 0.000 0.974 187 D HN -0.149 nan 8.370 nan 0.000 0.498 188 S N 0.368 115.894 115.700 -0.289 0.000 2.537 188 S HA 0.105 4.573 4.470 -0.003 0.000 0.286 188 S C 0.551 174.879 174.600 -0.454 0.000 1.299 188 S CA -0.587 57.418 58.200 -0.325 0.000 1.067 188 S CB 0.596 63.619 63.200 -0.295 0.000 0.864 188 S HN 0.161 nan 8.310 nan 0.000 0.494 189 R N 2.108 122.367 120.500 -0.401 0.000 2.574 189 R HA 0.483 4.821 4.340 -0.003 0.000 0.266 189 R C -0.887 175.042 176.300 -0.618 0.000 1.157 189 R CA -0.210 55.670 56.100 -0.366 0.000 1.187 189 R CB 0.403 30.543 30.300 -0.268 0.000 1.179 189 R HN 0.710 nan 8.270 nan 0.000 0.600 190 Y N -1.365 118.659 120.300 -0.461 0.000 2.605 190 Y HA 0.671 5.219 4.550 -0.003 0.000 0.343 190 Y C -0.386 175.043 175.900 -0.785 0.000 1.036 190 Y CA -1.024 56.664 58.100 -0.686 0.000 1.065 190 Y CB 2.396 40.313 38.460 -0.905 0.000 1.288 190 Y HN 0.587 nan 8.280 nan 0.000 0.481 191 A N 1.792 124.511 122.820 -0.168 0.000 2.515 191 A HA 0.836 5.153 4.320 -0.003 0.000 0.298 191 A C -2.314 175.419 177.584 0.249 0.000 1.059 191 A CA -0.611 51.487 52.037 0.101 0.000 0.698 191 A CB 1.716 20.756 19.000 0.067 0.000 1.289 191 A HN 0.687 nan 8.150 nan 0.000 0.404 192 L N 1.724 123.159 121.223 0.354 0.000 2.505 192 L HA 0.696 5.034 4.340 -0.003 0.000 0.266 192 L C -0.094 176.888 176.870 0.187 0.000 0.954 192 L CA 0.136 55.138 54.840 0.269 0.000 0.852 192 L CB 2.192 44.449 42.059 0.330 0.000 1.282 192 L HN 0.985 nan 8.230 nan 0.000 0.403 193 S N 2.798 118.585 115.700 0.146 0.000 2.638 193 S HA 0.922 5.390 4.470 -0.003 0.000 0.298 193 S C -0.517 174.176 174.600 0.155 0.000 1.111 193 S CA -0.394 57.886 58.200 0.135 0.000 1.027 193 S CB 1.887 65.145 63.200 0.097 0.000 1.064 193 S HN 0.808 nan 8.310 nan 0.000 0.525 194 S N 0.291 116.118 115.700 0.211 0.000 2.579 194 S HA 0.733 5.201 4.470 -0.003 0.000 0.272 194 S C -1.586 173.224 174.600 0.351 0.000 1.141 194 S CA -0.839 57.542 58.200 0.301 0.000 0.843 194 S CB 1.376 64.833 63.200 0.428 0.000 1.122 194 S HN 0.783 nan 8.310 nan 0.000 0.468 195 R N 1.135 121.763 120.500 0.214 0.000 2.637 195 R HA 0.768 5.106 4.340 -0.003 0.000 0.291 195 R C -1.600 174.520 176.300 -0.300 0.000 0.963 195 R CA -0.577 55.526 56.100 0.005 0.000 0.901 195 R CB 1.619 31.896 30.300 -0.038 0.000 1.160 195 R HN 0.505 nan 8.270 nan 0.000 0.457 196 L N 1.917 122.781 121.223 -0.597 0.000 2.441 196 L HA 0.559 4.897 4.340 -0.003 0.000 0.270 196 L C -1.105 175.465 176.870 -0.499 0.000 0.973 196 L CA -0.260 54.099 54.840 -0.801 0.000 0.842 196 L CB 1.496 42.618 42.059 -1.561 0.000 1.239 196 L HN 0.536 nan 8.230 nan 0.000 0.406 197 R N 3.637 123.936 120.500 -0.335 0.000 2.460 197 R HA 0.907 5.245 4.340 -0.003 0.000 0.303 197 R C -1.177 175.009 176.300 -0.190 0.000 0.968 197 R CA -0.561 55.393 56.100 -0.242 0.000 0.889 197 R CB 1.663 31.858 30.300 -0.175 0.000 1.123 197 R HN 0.598 nan 8.270 nan 0.000 0.455 198 V N -0.256 119.576 119.914 -0.136 0.000 3.160 198 V HA 0.589 4.707 4.120 -0.003 0.000 0.310 198 V C -0.106 175.999 176.094 0.018 0.000 1.181 198 V CA -1.170 61.094 62.300 -0.060 0.000 1.047 198 V CB 1.588 33.462 31.823 0.085 0.000 1.068 198 V HN 0.895 nan 8.190 nan 0.000 0.441 199 S N 0.771 116.521 115.700 0.084 0.000 2.600 199 S HA 0.578 5.046 4.470 -0.003 0.000 0.265 199 S C 1.306 176.040 174.600 0.224 0.000 1.325 199 S CA 0.136 58.415 58.200 0.132 0.000 1.002 199 S CB 1.207 64.493 63.200 0.143 0.000 0.921 199 S HN 1.918 nan 8.310 nan 0.000 0.554 200 A N 1.312 124.240 122.820 0.180 0.000 1.969 200 A HA -0.014 4.304 4.320 -0.003 0.000 0.218 200 A C 2.349 180.084 177.584 0.252 0.000 1.169 200 A CA 1.818 53.987 52.037 0.221 0.000 0.635 200 A CB -1.761 17.329 19.000 0.151 0.000 0.810 200 A HN 1.152 nan 8.150 nan 0.000 0.445 201 T N -4.357 110.322 114.554 0.209 0.000 3.055 201 T HA 0.022 4.369 4.350 -0.003 0.000 0.265 201 T C 1.572 176.389 174.700 0.196 0.000 1.111 201 T CA 1.040 63.240 62.100 0.167 0.000 1.118 201 T CB -0.387 68.553 68.868 0.119 0.000 0.909 201 T HN 0.278 nan 8.240 nan 0.000 0.501 202 F N 0.269 120.321 119.950 0.170 0.000 2.234 202 F HA 0.215 4.741 4.527 -0.003 0.000 0.296 202 F C 2.195 178.189 175.800 0.323 0.000 1.089 202 F CA 0.503 58.629 58.000 0.209 0.000 1.343 202 F CB -0.081 39.048 39.000 0.215 0.000 1.040 202 F HN 0.254 nan 8.300 nan 0.000 0.498 203 W N 1.002 122.528 121.300 0.376 0.000 2.418 203 W HA -0.156 4.502 4.660 -0.004 0.000 0.292 203 W C 1.530 178.171 176.519 0.202 0.000 1.213 203 W CA 1.213 58.727 57.345 0.283 0.000 1.283 203 W CB -0.386 29.130 29.460 0.093 0.000 1.119 203 W HN 0.084 nan 8.180 nan 0.000 0.542 204 Q N 0.385 120.181 119.800 -0.007 0.000 2.435 204 Q HA -0.121 4.217 4.340 -0.003 0.000 0.207 204 Q C 0.496 176.418 176.000 -0.129 0.000 0.956 204 Q CA 0.352 56.066 55.803 -0.150 0.000 0.917 204 Q CB -0.296 28.454 28.738 0.020 0.000 0.997 204 Q HN 0.022 nan 8.270 nan 0.000 0.497 205 N N 1.815 120.463 118.700 -0.088 0.000 2.416 205 N HA 0.005 4.743 4.740 -0.003 0.000 0.265 205 N C -2.033 173.430 175.510 -0.079 0.000 1.195 205 N CA -1.594 51.400 53.050 -0.094 0.000 0.943 205 N CB 0.960 39.359 38.487 -0.145 0.000 1.115 205 N HN -0.081 nan 8.380 nan 0.000 0.481 206 P HA 0.034 nan 4.420 nan 0.000 0.245 206 P C 0.276 177.660 177.300 0.140 0.000 1.212 206 P CA 0.533 63.644 63.100 0.017 0.000 0.774 206 P CB 0.303 31.981 31.700 -0.035 0.000 0.999 207 R N -0.660 119.893 120.500 0.087 0.000 2.193 207 R HA 0.062 4.400 4.340 -0.003 0.000 0.213 207 R C 0.578 177.018 176.300 0.233 0.000 1.055 207 R CA 0.228 56.425 56.100 0.162 0.000 0.995 207 R CB -0.529 29.797 30.300 0.043 0.000 0.893 207 R HN 0.157 nan 8.270 nan 0.000 0.459 208 N N 2.149 120.896 118.700 0.078 0.000 2.431 208 N HA -0.062 4.676 4.740 -0.003 0.000 0.265 208 N C -0.858 174.600 175.510 -0.087 0.000 1.184 208 N CA 0.517 53.521 53.050 -0.077 0.000 0.943 208 N CB 0.356 38.738 38.487 -0.176 0.000 1.080 208 N HN 0.268 nan 8.380 nan 0.000 0.477 209 H N 2.845 121.615 119.070 -0.501 0.000 2.459 209 H HA 0.320 4.874 4.556 -0.003 0.000 0.332 209 H C -1.067 173.931 175.328 -0.550 0.000 1.094 209 H CA -0.505 55.022 56.048 -0.869 0.000 1.224 209 H CB 0.597 29.646 29.762 -1.190 0.000 1.449 209 H HN 0.267 nan 8.280 nan 0.000 0.484 210 F N 4.165 123.717 119.950 -0.664 0.000 2.493 210 F HA 0.382 4.907 4.527 -0.004 0.000 0.329 210 F C 0.245 175.813 175.800 -0.387 0.000 1.126 210 F CA -0.765 57.087 58.000 -0.247 0.000 0.937 210 F CB 1.590 40.672 39.000 0.136 0.000 1.146 210 F HN 0.441 nan 8.300 nan 0.000 0.442 211 R N 2.871 123.350 120.500 -0.035 0.000 2.575 211 R HA 0.611 4.949 4.340 -0.003 0.000 0.293 211 R C -1.690 174.573 176.300 -0.061 0.000 0.983 211 R CA -0.512 55.536 56.100 -0.086 0.000 0.887 211 R CB 1.542 31.746 30.300 -0.161 0.000 1.184 211 R HN 0.836 nan 8.270 nan 0.000 0.445 212 c N 4.201 122.580 118.600 -0.369 0.000 2.394 212 c HA 0.334 4.901 4.570 -0.003 0.000 0.362 212 c C -0.275 173.583 174.090 -0.387 0.000 1.268 212 c CA -0.084 55.793 56.329 -0.754 0.000 1.828 212 c CB 0.518 42.458 42.510 -0.950 0.000 2.442 212 c HN 0.830 nan 8.230 nan 0.000 0.549 213 Q N 4.223 123.861 119.800 -0.270 0.000 2.333 213 Q HA 0.655 4.993 4.340 -0.003 0.000 0.267 213 Q C -1.626 174.290 176.000 -0.140 0.000 1.012 213 Q CA -0.409 55.288 55.803 -0.176 0.000 0.824 213 Q CB 1.921 30.580 28.738 -0.132 0.000 1.290 213 Q HN 0.671 nan 8.270 nan 0.000 0.449 214 V N 4.147 123.969 119.914 -0.153 0.000 2.398 214 V HA 0.144 4.262 4.120 -0.003 0.000 0.282 214 V C -0.657 175.356 176.094 -0.135 0.000 1.014 214 V CA -0.733 61.479 62.300 -0.146 0.000 0.838 214 V CB 1.534 33.240 31.823 -0.195 0.000 1.018 214 V HN 0.730 nan 8.190 nan 0.000 0.432 215 Q N 4.190 123.921 119.800 -0.115 0.000 2.323 215 Q HA 0.412 4.750 4.340 -0.003 0.000 0.257 215 Q C -1.119 174.741 176.000 -0.233 0.000 1.022 215 Q CA 0.055 55.745 55.803 -0.189 0.000 0.919 215 Q CB 0.839 29.462 28.738 -0.191 0.000 1.220 215 Q HN 0.579 nan 8.270 nan 0.000 0.427 216 F N 4.519 124.232 119.950 -0.394 0.000 2.422 216 F HA 0.485 5.010 4.527 -0.004 0.000 0.333 216 F C -1.534 174.022 175.800 -0.406 0.000 1.095 216 F CA -0.883 56.920 58.000 -0.328 0.000 1.038 216 F CB 0.863 39.721 39.000 -0.238 0.000 1.156 216 F HN 0.541 nan 8.300 nan 0.000 0.483 217 Y N 4.714 124.375 120.300 -1.065 0.000 2.388 217 Y HA 0.563 5.111 4.550 -0.003 0.000 0.328 217 Y C 0.503 175.825 175.900 -0.964 0.000 0.963 217 Y CA -0.192 57.449 58.100 -0.766 0.000 1.240 217 Y CB 1.387 39.556 38.460 -0.485 0.000 1.118 217 Y HN 0.785 nan 8.280 nan 0.000 0.484 218 G N 1.652 110.125 108.800 -0.544 0.000 3.359 218 G HA2 0.380 4.338 3.960 -0.003 0.000 0.187 218 G HA3 0.380 4.338 3.960 -0.003 0.000 0.187 218 G C -1.071 173.794 174.900 -0.058 0.000 1.294 218 G CA -0.609 44.328 45.100 -0.271 0.000 0.769 218 G HN 0.226 nan 8.290 nan 0.000 0.733 219 L N 1.567 122.773 121.223 -0.027 0.000 2.436 219 L HA 0.439 4.776 4.340 -0.003 0.000 0.265 219 L C 1.278 178.129 176.870 -0.032 0.000 1.168 219 L CA -0.156 54.667 54.840 -0.028 0.000 0.815 219 L CB 1.404 43.410 42.059 -0.088 0.000 1.109 219 L HN 0.597 nan 8.230 nan 0.000 0.462 220 S N 0.353 116.047 115.700 -0.010 0.000 2.669 220 S HA 0.223 4.691 4.470 -0.003 0.000 0.270 220 S C 0.725 175.314 174.600 -0.019 0.000 1.225 220 S CA -0.547 57.648 58.200 -0.008 0.000 0.991 220 S CB 0.788 63.993 63.200 0.008 0.000 0.987 220 S HN 0.670 nan 8.310 nan 0.000 0.552 221 E N -0.001 120.189 120.200 -0.016 0.000 2.427 221 E HA -0.014 4.334 4.350 -0.003 0.000 0.196 221 E C 0.041 176.643 176.600 0.003 0.000 1.028 221 E CA 0.318 56.708 56.400 -0.017 0.000 0.864 221 E CB -0.152 29.538 29.700 -0.017 0.000 0.813 221 E HN 0.645 nan 8.360 nan 0.000 0.514 222 N N 1.168 119.874 118.700 0.011 0.000 2.327 222 N HA 0.052 4.790 4.740 -0.003 0.000 0.231 222 N C -1.159 174.372 175.510 0.034 0.000 1.130 222 N CA 0.158 53.221 53.050 0.021 0.000 0.845 222 N CB 0.480 38.978 38.487 0.017 0.000 1.073 222 N HN 0.005 nan 8.380 nan 0.000 0.496 223 D N 0.600 121.027 120.400 0.044 0.000 2.163 223 D HA 0.159 4.797 4.640 -0.003 0.000 0.248 223 D C -0.033 176.336 176.300 0.116 0.000 1.035 223 D CA -0.326 53.718 54.000 0.073 0.000 0.872 223 D CB 1.208 42.052 40.800 0.073 0.000 1.183 223 D HN 0.114 nan 8.370 nan 0.000 0.445 224 E N 1.386 121.662 120.200 0.125 0.000 2.344 224 E HA 0.122 4.470 4.350 -0.003 0.000 0.270 224 E C -0.513 176.242 176.600 0.258 0.000 1.021 224 E CA -0.010 56.476 56.400 0.143 0.000 0.887 224 E CB 1.411 31.161 29.700 0.084 0.000 0.997 224 E HN 0.323 nan 8.360 nan 0.000 0.429 225 W N 4.190 125.488 121.300 -0.003 0.000 2.957 225 W HA 0.077 4.735 4.660 -0.003 0.000 0.327 225 W C -0.209 176.304 176.519 -0.010 0.000 1.039 225 W CA -0.498 56.842 57.345 -0.008 0.000 1.257 225 W CB 1.442 30.896 29.460 -0.010 0.000 1.238 225 W HN 0.643 nan 8.180 nan 0.000 0.406 226 T N -0.596 113.731 114.554 -0.377 0.000 2.990 226 T HA 0.053 4.401 4.350 -0.003 0.000 0.250 226 T C 0.765 175.233 174.700 -0.386 0.000 1.041 226 T CA 0.219 62.157 62.100 -0.270 0.000 1.010 226 T CB 0.316 69.073 68.868 -0.186 0.000 1.003 226 T HN 0.351 nan 8.240 nan 0.000 0.499 227 Q N 2.162 121.497 119.800 -0.776 0.000 2.417 227 Q HA 0.190 4.527 4.340 -0.003 0.000 0.241 227 Q C -0.131 175.703 176.000 -0.275 0.000 1.008 227 Q CA -0.146 55.314 55.803 -0.573 0.000 0.901 227 Q CB 0.487 28.782 28.738 -0.738 0.000 1.259 227 Q HN 0.242 nan 8.270 nan 0.000 0.489 228 D N 0.152 120.483 120.400 -0.115 0.000 2.312 228 D HA -0.048 4.590 4.640 -0.003 0.000 0.211 228 D C 0.621 176.970 176.300 0.080 0.000 0.964 228 D CA 0.615 54.611 54.000 -0.006 0.000 0.877 228 D CB 0.027 40.822 40.800 -0.008 0.000 0.924 228 D HN 0.355 nan 8.370 nan 0.000 0.515 229 R N 0.435 121.016 120.500 0.135 0.000 2.827 229 R HA 0.346 4.684 4.340 -0.003 0.000 0.269 229 R C -0.059 176.442 176.300 0.335 0.000 1.048 229 R CA -0.220 56.017 56.100 0.228 0.000 1.173 229 R CB 0.410 30.876 30.300 0.277 0.000 1.070 229 R HN 0.035 nan 8.270 nan 0.000 0.498 230 A N 2.720 125.648 122.820 0.180 0.000 2.401 230 A HA 0.129 4.447 4.320 -0.003 0.000 0.259 230 A C -0.349 177.171 177.584 -0.106 0.000 1.103 230 A CA -0.268 51.819 52.037 0.082 0.000 0.789 230 A CB 0.300 19.304 19.000 0.007 0.000 1.035 230 A HN 0.742 nan 8.150 nan 0.000 0.491 231 K N 2.787 122.955 120.400 -0.388 0.000 2.491 231 K HA 0.082 4.400 4.320 -0.003 0.000 0.279 231 K C -2.128 174.083 176.600 -0.647 0.000 1.026 231 K CA -0.774 54.868 56.287 -1.077 0.000 1.070 231 K CB 0.344 32.416 32.500 -0.715 0.000 0.887 231 K HN 0.410 nan 8.250 nan 0.000 0.481 232 P HA 0.037 nan 4.420 nan 0.000 0.225 232 P C -0.349 176.887 177.300 -0.108 0.000 1.830 232 P CA -0.462 62.457 63.100 -0.301 0.000 1.051 232 P CB 0.094 31.639 31.700 -0.259 0.000 1.929 233 V N 0.254 120.102 119.914 -0.111 0.000 3.214 233 V HA 0.401 4.519 4.120 -0.003 0.000 0.306 233 V C 0.406 176.515 176.094 0.025 0.000 1.078 233 V CA -0.195 62.070 62.300 -0.059 0.000 1.077 233 V CB -0.033 31.737 31.823 -0.087 0.000 1.121 233 V HN 0.194 nan 8.190 nan 0.000 0.468 234 T N 4.550 119.073 114.554 -0.051 0.000 2.793 234 T HA 0.375 4.723 4.350 -0.003 0.000 0.289 234 T C -0.037 174.602 174.700 -0.103 0.000 0.956 234 T CA 0.607 62.629 62.100 -0.131 0.000 1.177 234 T CB -0.636 68.138 68.868 -0.157 0.000 0.897 234 T HN 1.045 nan 8.240 nan 0.000 0.533 235 Q N 2.583 122.335 119.800 -0.081 0.000 2.630 235 Q HA 0.612 4.950 4.340 -0.003 0.000 0.295 235 Q C -1.774 174.171 176.000 -0.091 0.000 0.944 235 Q CA -1.086 54.673 55.803 -0.073 0.000 0.766 235 Q CB 1.276 29.995 28.738 -0.031 0.000 1.471 235 Q HN 0.474 nan 8.270 nan 0.000 0.416 236 I N 1.853 122.357 120.570 -0.109 0.000 2.389 236 I HA 0.457 4.625 4.170 -0.003 0.000 0.288 236 I C -0.849 175.194 176.117 -0.123 0.000 0.999 236 I CA -1.232 59.990 61.300 -0.130 0.000 1.129 236 I CB 1.944 39.852 38.000 -0.153 0.000 1.288 236 I HN 0.411 nan 8.210 nan 0.000 0.444 237 V N 5.103 124.938 119.914 -0.131 0.000 2.459 237 V HA 0.450 4.568 4.120 -0.003 0.000 0.295 237 V C 0.057 176.065 176.094 -0.143 0.000 1.029 237 V CA -0.336 61.887 62.300 -0.128 0.000 0.874 237 V CB 1.703 33.446 31.823 -0.133 0.000 0.985 237 V HN 0.747 nan 8.190 nan 0.000 0.438 238 S N 2.517 118.138 115.700 -0.131 0.000 2.526 238 S HA 0.890 5.358 4.470 -0.003 0.000 0.293 238 S C -0.125 174.405 174.600 -0.115 0.000 1.092 238 S CA -0.404 57.708 58.200 -0.146 0.000 0.980 238 S CB 1.968 65.075 63.200 -0.156 0.000 1.048 238 S HN 1.087 nan 8.310 nan 0.000 0.483 239 A N 2.114 124.853 122.820 -0.134 0.000 2.350 239 A HA 0.933 5.251 4.320 -0.003 0.000 0.318 239 A C -0.789 176.744 177.584 -0.086 0.000 1.132 239 A CA -0.802 51.174 52.037 -0.100 0.000 0.811 239 A CB 1.116 20.046 19.000 -0.118 0.000 1.313 239 A HN 0.864 nan 8.150 nan 0.000 0.454 240 E N -0.815 119.366 120.200 -0.031 0.000 2.412 240 E HA 0.766 5.113 4.350 -0.003 0.000 0.279 240 E C -0.850 175.785 176.600 0.058 0.000 0.984 240 E CA -0.866 55.523 56.400 -0.018 0.000 0.788 240 E CB 1.917 31.644 29.700 0.045 0.000 1.277 240 E HN 1.348 nan 8.360 nan 0.000 0.455 241 A N 0.635 123.496 122.820 0.067 0.000 2.606 241 A HA 0.687 5.005 4.320 -0.003 0.000 0.293 241 A C -2.070 175.623 177.584 0.182 0.000 1.082 241 A CA -0.888 51.278 52.037 0.214 0.000 0.685 241 A CB 0.833 20.015 19.000 0.303 0.000 1.284 241 A HN 0.571 nan 8.150 nan 0.000 0.408 242 W N -0.050 121.402 121.300 0.254 0.000 2.671 242 W HA 0.576 5.234 4.660 -0.003 0.000 0.360 242 W C 0.885 177.373 176.519 -0.052 0.000 1.128 242 W CA 0.164 57.627 57.345 0.197 0.000 1.184 242 W CB 1.445 30.979 29.460 0.123 0.000 1.415 242 W HN 1.039 nan 8.180 nan 0.000 0.604 243 G N 1.472 110.378 108.800 0.176 0.000 2.442 243 G HA2 0.358 4.316 3.960 -0.003 0.000 0.249 243 G HA3 0.358 4.316 3.960 -0.003 0.000 0.249 243 G C -0.919 173.794 174.900 -0.311 0.000 1.263 243 G CA -0.573 44.309 45.100 -0.362 0.000 0.846 243 G HN 0.413 nan 8.290 nan 0.000 0.555 244 R N 1.563 121.727 120.500 -0.559 0.000 2.387 244 R HA 0.503 4.841 4.340 -0.003 0.000 0.314 244 R C 0.139 176.335 176.300 -0.172 0.000 0.958 244 R CA -0.713 55.246 56.100 -0.234 0.000 0.846 244 R CB 1.339 31.580 30.300 -0.098 0.000 1.147 244 R HN 0.532 nan 8.270 nan 0.000 0.447 245 A N 4.605 127.375 122.820 -0.083 0.000 3.037 245 A HA 0.158 4.476 4.320 -0.003 0.000 0.272 245 A C -0.704 176.873 177.584 -0.012 0.000 1.723 245 A CA -0.147 51.860 52.037 -0.051 0.000 1.413 245 A CB -0.356 18.619 19.000 -0.041 0.000 1.112 245 A HN 0.679 nan 8.150 nan 0.000 0.606 246 D N 0.000 120.404 120.400 0.007 0.000 6.856 246 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 246 D CA 0.000 54.026 54.000 0.044 0.000 0.868 246 D CB 0.000 40.851 40.800 0.085 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683