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 1tt5_1_D DATA FIRST_RESID 17 DATA SEQUENCE WNHVKKFLER SGPFTHPDFE PSTESLQFLL DTCKVLVIGA GGLGCELLKN DATA SEQUENCE LALSGFRQIH VIDMDTIDVS NLNRQFLFRP KDIGRPKAEV AAEFLNDRVP DATA SEQUENCE NCNVVPHFNK IQDFNDTFYR QFHIIVCGLD SIIARRWING MLISLLNYED DATA SEQUENCE GVLDPSSIVP LIDGGTEGFK GNARVILPGM TACIECTLEL YPPQVNFPMC DATA SEQUENCE TIASMPRLPE HCIEYVRMLQ WPKEQPFGEG VPLDGDDPEH IQWIFQKSLE DATA SEQUENCE RASQYNIRGV TYRLTQGVVK RIIPAVASTN AVIAAVCATE VFKIATSAYI DATA SEQUENCE PLNNYLVFND VDGLYTYTFE AERKENCPAC SQLPQNIQXX XXXXLQEVLD DATA SEQUENCE YLTNSASLQM KSPAITATXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXKNRTLYL QXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXVTSIEE RTRPXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXLAVADVX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXTTPQTVL FK 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 17 W HA 0.000 nan 4.660 nan 0.000 0.303 17 W C 0.000 176.603 176.519 0.140 0.000 1.175 17 W CA 0.000 57.420 57.345 0.126 0.000 1.226 17 W CB 0.000 29.517 29.460 0.096 0.000 1.126 18 N N 0.972 119.843 118.700 0.286 0.000 2.096 18 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 18 N C 1.069 176.633 175.510 0.090 0.000 1.017 18 N CA 2.194 55.312 53.050 0.112 0.000 0.870 18 N CB -0.373 38.086 38.487 -0.047 0.000 1.024 18 N HN 0.376 nan 8.380 nan 0.000 0.434 19 H N -1.634 117.570 119.070 0.223 0.000 2.546 19 H HA 0.133 4.689 4.556 -0.000 0.000 0.277 19 H C 1.701 177.222 175.328 0.321 0.000 1.004 19 H CA 0.535 56.732 56.048 0.248 0.000 1.231 19 H CB 0.327 30.191 29.762 0.171 0.000 1.382 19 H HN 0.031 nan 8.280 nan 0.000 0.580 20 V N -0.144 120.014 119.914 0.407 0.000 2.788 20 V HA -0.068 4.052 4.120 -0.000 0.000 0.241 20 V C 2.068 178.410 176.094 0.413 0.000 1.083 20 V CA 0.707 63.205 62.300 0.331 0.000 1.103 20 V CB 0.034 31.978 31.823 0.201 0.000 0.800 20 V HN 0.231 nan 8.190 nan 0.000 0.476 21 K N 0.746 121.336 120.400 0.316 0.000 2.074 21 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 21 K C 2.040 178.756 176.600 0.194 0.000 1.048 21 K CA 1.558 57.985 56.287 0.234 0.000 0.926 21 K CB -0.254 32.353 32.500 0.177 0.000 0.713 21 K HN 0.401 nan 8.250 nan 0.000 0.444 22 K N -0.264 120.207 120.400 0.118 0.000 2.362 22 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 22 K C 1.233 177.646 176.600 -0.312 0.000 1.045 22 K CA 1.168 57.361 56.287 -0.157 0.000 0.936 22 K CB -0.108 32.175 32.500 -0.362 0.000 0.747 22 K HN 0.144 nan 8.250 nan 0.000 0.467 23 F N -0.717 119.356 119.950 0.206 0.000 2.678 23 F HA 0.204 4.731 4.527 -0.000 0.000 0.305 23 F C 1.326 177.332 175.800 0.344 0.000 1.090 23 F CA -0.032 58.146 58.000 0.298 0.000 1.272 23 F CB 0.319 39.523 39.000 0.340 0.000 1.060 23 F HN -0.143 nan 8.300 nan 0.000 0.576 24 L N -0.931 120.522 121.223 0.383 0.000 2.653 24 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 24 L C 0.897 177.852 176.870 0.141 0.000 1.055 24 L CA 0.370 55.370 54.840 0.267 0.000 0.880 24 L CB 0.107 42.283 42.059 0.196 0.000 1.195 24 L HN -0.032 nan 8.230 nan 0.000 0.492 25 E N 1.571 121.842 120.200 0.118 0.000 2.405 25 E HA 0.285 4.635 4.350 -0.000 0.000 0.214 25 E C -0.360 176.270 176.600 0.050 0.000 1.101 25 E CA -0.064 56.367 56.400 0.051 0.000 1.254 25 E CB 0.568 30.293 29.700 0.042 0.000 1.240 25 E HN 0.334 nan 8.360 nan 0.000 0.439 26 R N 0.128 120.697 120.500 0.116 0.000 2.734 26 R HA 0.324 4.664 4.340 -0.000 0.000 0.271 26 R C -0.513 175.986 176.300 0.332 0.000 1.021 26 R CA -0.639 55.534 56.100 0.122 0.000 0.893 26 R CB 1.729 32.050 30.300 0.035 0.000 1.244 26 R HN 0.103 nan 8.270 nan 0.000 0.464 27 S N -0.665 115.197 115.700 0.270 0.000 2.730 27 S HA 0.864 5.334 4.470 -0.000 0.000 0.284 27 S C 0.056 174.652 174.600 -0.006 0.000 1.153 27 S CA -0.593 57.843 58.200 0.393 0.000 0.995 27 S CB 1.919 65.255 63.200 0.227 0.000 1.058 27 S HN 0.776 nan 8.310 nan 0.000 0.552 28 G N -0.058 108.588 108.800 -0.258 0.000 2.761 28 G HA2 0.544 4.504 3.960 -0.000 0.000 0.296 28 G HA3 0.544 4.504 3.960 -0.000 0.000 0.296 28 G C -2.892 171.793 174.900 -0.358 0.000 1.416 28 G CA -1.212 43.694 45.100 -0.322 0.000 1.105 28 G HN 0.442 nan 8.290 nan 0.000 0.565 29 P HA 0.016 nan 4.420 nan 0.000 0.221 29 P C 0.777 177.850 177.300 -0.379 0.000 1.145 29 P CA 1.046 63.854 63.100 -0.485 0.000 0.795 29 P CB 0.054 31.305 31.700 -0.748 0.000 0.775 30 F N -3.025 116.880 119.950 -0.075 0.000 2.682 30 F HA 0.165 4.692 4.527 -0.000 0.000 0.308 30 F C 1.159 176.837 175.800 -0.204 0.000 1.093 30 F CA -0.558 57.422 58.000 -0.033 0.000 1.244 30 F CB -0.400 38.685 39.000 0.141 0.000 1.052 30 F HN -0.350 nan 8.300 nan 0.000 0.573 31 T N -0.262 114.074 114.554 -0.364 0.000 2.788 31 T HA -0.185 4.165 4.350 -0.000 0.000 0.333 31 T C -0.095 174.378 174.700 -0.378 0.000 1.090 31 T CA 0.115 61.750 62.100 -0.774 0.000 1.094 31 T CB 0.220 68.299 68.868 -1.315 0.000 0.999 31 T HN 0.305 nan 8.240 nan 0.000 0.549 32 H N 2.008 120.837 119.070 -0.401 0.000 2.652 32 H HA 0.162 4.718 4.556 0.000 0.000 0.349 32 H C -1.682 173.633 175.328 -0.022 0.000 1.099 32 H CA -1.591 54.397 56.048 -0.101 0.000 1.417 32 H CB 0.766 30.530 29.762 0.004 0.000 1.457 32 H HN 0.288 nan 8.280 nan 0.000 0.568 33 P HA -0.252 nan 4.420 nan 0.000 0.209 33 P C 0.991 178.494 177.300 0.339 0.000 1.167 33 P CA 1.648 64.860 63.100 0.187 0.000 0.941 33 P CB 0.168 31.897 31.700 0.048 0.000 0.787 34 D N -1.102 119.559 120.400 0.435 0.000 2.280 34 D HA -0.165 4.475 4.640 -0.000 0.000 0.206 34 D C 0.865 177.245 176.300 0.133 0.000 0.988 34 D CA 0.528 54.645 54.000 0.196 0.000 0.886 34 D CB -0.890 39.961 40.800 0.085 0.000 0.914 34 D HN 0.241 nan 8.370 nan 0.000 0.473 35 F N 1.784 121.732 119.950 -0.003 0.000 2.646 35 F HA -0.011 4.516 4.527 0.000 0.000 0.363 35 F C 0.215 175.984 175.800 -0.052 0.000 1.143 35 F CA 0.251 58.214 58.000 -0.063 0.000 1.356 35 F CB 0.569 39.547 39.000 -0.037 0.000 1.055 35 F HN -0.275 nan 8.300 nan 0.000 0.606 36 E N 4.629 124.203 120.200 -1.044 0.000 2.347 36 E HA 0.196 4.546 4.350 -0.000 0.000 0.285 36 E C -2.509 173.574 176.600 -0.861 0.000 0.925 36 E CA -1.755 54.055 56.400 -0.983 0.000 0.779 36 E CB 1.378 30.828 29.700 -0.417 0.000 1.233 36 E HN 0.357 nan 8.360 nan 0.000 0.414 37 P HA 0.108 nan 4.420 nan 0.000 0.235 37 P C -0.607 176.586 177.300 -0.179 0.000 1.670 37 P CA 0.708 63.609 63.100 -0.333 0.000 1.017 37 P CB -0.340 31.239 31.700 -0.202 0.000 1.945 38 S N -0.293 115.309 115.700 -0.163 0.000 2.578 38 S HA 0.371 4.841 4.470 -0.000 0.000 0.301 38 S C 1.361 175.930 174.600 -0.052 0.000 1.091 38 S CA -0.454 57.686 58.200 -0.099 0.000 1.032 38 S CB 0.953 nan 63.200 nan 0.000 1.064 38 S HN 0.114 nan 8.310 nan 0.000 0.508 39 T N 0.351 114.889 114.554 -0.026 0.000 2.867 39 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 39 T C 1.005 175.705 174.700 0.001 0.000 1.057 39 T CA 1.697 63.799 62.100 0.002 0.000 1.136 39 T CB -0.401 68.476 68.868 0.014 0.000 0.874 39 T HN 0.713 nan 8.240 nan 0.000 0.466 40 E N 0.692 120.886 120.200 -0.010 0.000 2.482 40 E HA 0.066 4.416 4.350 -0.000 0.000 0.200 40 E C 1.994 178.606 176.600 0.021 0.000 1.147 40 E CA 0.395 56.797 56.400 0.003 0.000 0.912 40 E CB -0.196 29.502 29.700 -0.002 0.000 0.938 40 E HN 0.684 nan 8.360 nan 0.000 0.519 41 S N 0.486 116.185 115.700 -0.002 0.000 2.470 41 S HA 0.021 4.491 4.470 -0.000 0.000 0.222 41 S C 1.790 176.372 174.600 -0.030 0.000 1.024 41 S CA 0.032 58.235 58.200 0.006 0.000 0.931 41 S CB 0.100 nan 63.200 nan 0.000 0.791 41 S HN 0.111 nan 8.310 nan 0.000 0.513 42 L N 0.948 122.145 121.223 -0.044 0.000 2.127 42 L HA 0.142 4.482 4.340 -0.000 0.000 0.203 42 L C 2.767 179.551 176.870 -0.143 0.000 1.080 42 L CA 2.332 57.102 54.840 -0.116 0.000 0.768 42 L CB -0.964 41.066 42.059 -0.048 0.000 0.924 42 L HN 0.388 nan 8.230 nan 0.000 0.444 43 Q N -0.796 118.972 119.800 -0.053 0.000 2.170 43 Q HA -0.265 4.075 4.340 -0.000 0.000 0.203 43 Q C 2.131 178.097 176.000 -0.056 0.000 0.976 43 Q CA 2.106 57.887 55.803 -0.037 0.000 0.858 43 Q CB -1.642 nan 28.738 nan 0.000 0.907 43 Q HN 0.668 nan 8.270 nan 0.000 0.433 44 F N -0.438 119.417 119.950 -0.157 0.000 2.456 44 F HA 0.177 4.704 4.527 -0.000 0.000 0.298 44 F C 1.713 177.364 175.800 -0.248 0.000 1.104 44 F CA 0.846 58.738 58.000 -0.179 0.000 1.435 44 F CB 0.121 39.008 39.000 -0.190 0.000 1.078 44 F HN 0.257 nan 8.300 nan 0.000 0.546 45 L N -0.061 120.867 121.223 -0.493 0.000 2.121 45 L HA 0.048 4.388 4.340 -0.000 0.000 0.200 45 L C 2.011 178.495 176.870 -0.643 0.000 1.077 45 L CA 1.597 55.983 54.840 -0.757 0.000 0.766 45 L CB -0.792 40.822 42.059 -0.742 0.000 0.931 45 L HN 0.114 nan 8.230 nan 0.000 0.452 46 L N -0.579 120.371 121.223 -0.456 0.000 2.131 46 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 46 L C 1.409 178.176 176.870 -0.171 0.000 1.092 46 L CA 1.086 55.746 54.840 -0.300 0.000 0.759 46 L CB -0.624 41.311 42.059 -0.207 0.000 0.903 46 L HN 0.286 nan 8.230 nan 0.000 0.435 47 D N -2.276 118.011 120.400 -0.189 0.000 2.454 47 D HA 0.029 4.669 4.640 -0.000 0.000 0.219 47 D C 1.869 178.085 176.300 -0.140 0.000 1.081 47 D CA 0.650 54.583 54.000 -0.112 0.000 0.867 47 D CB 0.532 41.303 40.800 -0.049 0.000 1.054 47 D HN 0.140 nan 8.370 nan 0.000 0.500 48 T N -0.311 114.051 114.554 -0.320 0.000 3.151 48 T HA 0.033 4.383 4.350 -0.000 0.000 0.239 48 T C 0.985 175.468 174.700 -0.362 0.000 0.979 48 T CA -0.065 61.851 62.100 -0.308 0.000 1.194 48 T CB -0.080 68.659 68.868 -0.215 0.000 0.982 48 T HN 0.125 nan 8.240 nan 0.000 0.428 49 C N 4.691 123.498 119.300 -0.821 0.000 2.255 49 C HA 0.065 4.525 4.460 -0.000 0.000 0.401 49 C C 0.575 175.623 174.990 0.096 0.000 1.529 49 C CA -0.027 58.727 59.018 -0.440 0.000 1.418 49 C CB -1.584 25.922 27.740 -0.390 0.000 2.522 49 C HN 0.288 nan 8.230 nan 0.000 0.616 50 K N 5.028 125.683 120.400 0.425 0.000 2.267 50 K HA 0.452 4.772 4.320 -0.000 0.000 0.282 50 K C -0.486 176.345 176.600 0.386 0.000 1.078 50 K CA -0.304 56.186 56.287 0.337 0.000 0.903 50 K CB 1.007 33.595 32.500 0.147 0.000 1.111 50 K HN 0.554 nan 8.250 nan 0.000 0.475 51 V N 4.860 124.924 119.914 0.250 0.000 2.483 51 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 51 V C -0.561 175.438 176.094 -0.159 0.000 1.035 51 V CA -1.035 61.281 62.300 0.027 0.000 0.896 51 V CB 1.483 33.202 31.823 -0.174 0.000 0.986 51 V HN 0.529 nan 8.190 nan 0.000 0.447 52 L N 6.068 127.002 121.223 -0.482 0.000 2.333 52 L HA 0.711 5.051 4.340 -0.000 0.000 0.280 52 L C -0.612 176.056 176.870 -0.337 0.000 1.004 52 L CA -0.009 54.386 54.840 -0.742 0.000 0.820 52 L CB 1.804 42.919 42.059 -1.574 0.000 1.247 52 L HN 0.428 nan 8.230 nan 0.000 0.416 53 V N 6.384 126.187 119.914 -0.185 0.000 2.398 53 V HA 0.442 4.562 4.120 -0.000 0.000 0.286 53 V C -0.040 176.029 176.094 -0.043 0.000 1.026 53 V CA -0.563 61.677 62.300 -0.100 0.000 0.868 53 V CB 1.541 33.326 31.823 -0.063 0.000 0.982 53 V HN 0.516 nan 8.190 nan 0.000 0.443 54 I N 4.723 125.276 120.570 -0.028 0.000 2.291 54 I HA 0.682 4.852 4.170 -0.000 0.000 0.290 54 I C 0.718 176.847 176.117 0.021 0.000 1.050 54 I CA 0.287 61.600 61.300 0.022 0.000 1.245 54 I CB 0.234 38.253 38.000 0.032 0.000 1.405 54 I HN 0.899 nan 8.210 nan 0.000 0.478 55 G N 4.610 113.437 108.800 0.045 0.000 3.014 55 G HA2 0.187 4.147 3.960 -0.000 0.000 0.683 55 G HA3 0.187 4.147 3.960 -0.000 0.000 0.683 55 G C -0.248 174.679 174.900 0.045 0.000 1.271 55 G CA -0.315 44.810 45.100 0.043 0.000 0.843 55 G HN 0.800 nan 8.290 nan 0.000 0.612 56 A N 1.239 124.106 122.820 0.079 0.000 2.503 56 A HA 0.764 5.084 4.320 -0.000 0.000 0.263 56 A C 1.592 179.236 177.584 0.100 0.000 1.258 56 A CA 1.342 53.437 52.037 0.096 0.000 0.936 56 A CB -0.066 19.040 19.000 0.176 0.000 1.070 56 A HN 2.125 nan 8.150 nan 0.000 0.522 57 G N -0.593 108.248 108.800 0.067 0.000 2.481 57 G HA2 0.356 4.316 3.960 -0.000 0.000 0.251 57 G HA3 0.356 4.316 3.960 -0.000 0.000 0.251 57 G C 1.243 176.114 174.900 -0.049 0.000 1.492 57 G CA 0.214 45.345 45.100 0.052 0.000 1.060 57 G HN 0.499 nan 8.290 nan 0.000 0.553 58 G N -0.606 108.173 108.800 -0.036 0.000 2.491 58 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 58 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 58 G C 1.773 176.652 174.900 -0.035 0.000 1.180 58 G CA 1.309 46.381 45.100 -0.047 0.000 0.774 58 G HN 0.364 nan 8.290 nan 0.000 0.562 59 L N 1.237 122.441 121.223 -0.032 0.000 2.044 59 L HA 0.209 4.549 4.340 -0.000 0.000 0.205 59 L C 2.988 179.835 176.870 -0.038 0.000 1.075 59 L CA 2.108 56.928 54.840 -0.034 0.000 0.747 59 L CB -0.926 41.111 42.059 -0.036 0.000 0.903 59 L HN 0.206 nan 8.230 nan 0.000 0.435 60 G N -1.313 107.461 108.800 -0.043 0.000 2.440 60 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 60 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 60 G C 1.627 176.478 174.900 -0.082 0.000 1.154 60 G CA 1.113 46.184 45.100 -0.049 0.000 0.767 60 G HN 0.518 nan 8.290 nan 0.000 0.552 61 C N -0.119 119.090 119.300 -0.151 0.000 2.432 61 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 61 C C 2.725 177.650 174.990 -0.108 0.000 1.249 61 C CA 1.151 59.987 59.018 -0.303 0.000 1.725 61 C CB -0.638 26.714 27.740 -0.646 0.000 2.028 61 C HN 0.592 nan 8.230 nan 0.000 0.477 62 E N 0.764 121.019 120.200 0.092 0.000 2.118 62 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 62 E C 1.980 178.611 176.600 0.052 0.000 0.992 62 E CA 1.122 57.636 56.400 0.190 0.000 0.804 62 E CB -0.367 29.385 29.700 0.087 0.000 0.741 62 E HN 0.572 nan 8.360 nan 0.000 0.458 63 L N -0.286 120.932 121.223 -0.008 0.000 1.994 63 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 63 L C 2.465 179.315 176.870 -0.033 0.000 1.071 63 L CA 1.167 55.984 54.840 -0.038 0.000 0.745 63 L CB -0.473 41.550 42.059 -0.060 0.000 0.892 63 L HN 0.220 nan 8.230 nan 0.000 0.431 64 L N -0.208 120.994 121.223 -0.036 0.000 2.043 64 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 64 L C 2.733 179.614 176.870 0.019 0.000 1.075 64 L CA 1.523 56.349 54.840 -0.024 0.000 0.752 64 L CB -0.679 41.354 42.059 -0.043 0.000 0.891 64 L HN 0.308 nan 8.230 nan 0.000 0.432 65 K N 0.379 120.803 120.400 0.040 0.000 1.991 65 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 65 K C 1.970 178.618 176.600 0.081 0.000 1.049 65 K CA 2.003 58.346 56.287 0.093 0.000 0.932 65 K CB -0.117 32.501 32.500 0.196 0.000 0.717 65 K HN 0.286 nan 8.250 nan 0.000 0.441 66 N N 1.246 119.975 118.700 0.048 0.000 2.069 66 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 66 N C 2.030 177.584 175.510 0.074 0.000 1.031 66 N CA 1.310 54.379 53.050 0.032 0.000 0.852 66 N CB -0.482 37.998 38.487 -0.011 0.000 1.018 66 N HN 0.226 nan 8.380 nan 0.000 0.423 67 L N 0.688 121.939 121.223 0.046 0.000 2.012 67 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 67 L C 2.452 179.465 176.870 0.238 0.000 1.073 67 L CA 1.331 56.219 54.840 0.080 0.000 0.748 67 L CB -0.565 41.414 42.059 -0.134 0.000 0.891 67 L HN 0.141 nan 8.230 nan 0.000 0.431 68 A N 0.114 123.033 122.820 0.166 0.000 1.865 68 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 68 A C 2.164 179.896 177.584 0.248 0.000 1.191 68 A CA 1.503 53.661 52.037 0.202 0.000 0.623 68 A CB -0.812 18.289 19.000 0.169 0.000 0.826 68 A HN 0.393 nan 8.150 nan 0.000 0.444 69 L N -0.072 121.285 121.223 0.223 0.000 2.456 69 L HA -0.073 4.267 4.340 -0.000 0.000 0.224 69 L C 2.107 179.128 176.870 0.252 0.000 1.148 69 L CA 0.912 55.920 54.840 0.281 0.000 0.825 69 L CB -0.218 41.943 42.059 0.170 0.000 0.937 69 L HN 0.293 nan 8.230 nan 0.000 0.450 70 S N -0.698 115.090 115.700 0.148 0.000 2.528 70 S HA 0.176 4.645 4.470 -0.000 0.000 0.219 70 S C 1.496 175.975 174.600 -0.203 0.000 0.985 70 S CA 0.773 59.009 58.200 0.060 0.000 0.914 70 S CB 0.645 63.986 63.200 0.234 0.000 0.776 70 S HN 0.658 nan 8.310 nan 0.000 0.526 71 G N 0.618 109.172 108.800 -0.409 0.000 2.255 71 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.196 71 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.196 71 G C -0.015 174.581 174.900 -0.507 0.000 0.998 71 G CA -0.798 43.750 45.100 -0.921 0.000 0.656 71 G HN 0.377 nan 8.290 nan 0.000 0.490 72 F N 1.249 121.094 119.950 -0.176 0.000 2.529 72 F HA 0.571 5.098 4.527 -0.000 0.000 0.365 72 F C 1.832 177.604 175.800 -0.047 0.000 1.102 72 F CA 0.370 58.304 58.000 -0.110 0.000 1.271 72 F CB 0.841 39.810 39.000 -0.053 0.000 1.120 72 F HN -0.041 nan 8.300 nan 0.000 0.579 73 R N -0.037 120.540 120.500 0.128 0.000 2.276 73 R HA 0.101 4.441 4.340 -0.000 0.000 0.195 73 R C -0.122 176.256 176.300 0.130 0.000 0.908 73 R CA -0.040 56.130 56.100 0.115 0.000 1.083 73 R CB 0.203 30.545 30.300 0.071 0.000 1.182 73 R HN 0.425 nan 8.270 nan 0.000 0.608 74 Q N 1.628 121.515 119.800 0.144 0.000 2.472 74 Q HA 0.331 4.671 4.340 -0.000 0.000 0.227 74 Q C -0.742 175.414 176.000 0.260 0.000 1.156 74 Q CA 0.475 56.392 55.803 0.191 0.000 0.924 74 Q CB 0.415 29.257 28.738 0.174 0.000 1.354 74 Q HN 0.292 nan 8.270 nan 0.000 0.525 75 I N 1.806 122.516 120.570 0.233 0.000 2.533 75 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 75 I C 0.069 176.327 176.117 0.235 0.000 1.056 75 I CA -0.647 60.779 61.300 0.211 0.000 1.057 75 I CB 1.788 39.841 38.000 0.088 0.000 1.240 75 I HN 0.383 nan 8.210 nan 0.000 0.423 76 H N 4.535 123.654 119.070 0.082 0.000 2.616 76 H HA 0.748 5.304 4.556 -0.000 0.000 0.353 76 H C -1.076 174.290 175.328 0.064 0.000 1.170 76 H CA -1.017 55.118 56.048 0.144 0.000 1.212 76 H CB 2.939 32.885 29.762 0.307 0.000 1.653 76 H HN 0.218 nan 8.280 nan 0.000 0.537 77 V N 3.540 123.613 119.914 0.264 0.000 2.686 77 V HA 0.248 4.368 4.120 -0.000 0.000 0.306 77 V C -0.461 175.792 176.094 0.266 0.000 1.065 77 V CA -0.809 61.595 62.300 0.173 0.000 0.894 77 V CB 2.232 34.118 31.823 0.106 0.000 1.004 77 V HN 0.521 nan 8.190 nan 0.000 0.424 78 I N 3.414 124.106 120.570 0.204 0.000 2.404 78 I HA 0.681 4.851 4.170 -0.000 0.000 0.293 78 I C -0.725 175.500 176.117 0.180 0.000 0.992 78 I CA 0.013 61.458 61.300 0.242 0.000 1.149 78 I CB 1.666 39.799 38.000 0.222 0.000 1.315 78 I HN 0.738 nan 8.210 nan 0.000 0.446 79 D N 5.504 126.021 120.400 0.195 0.000 2.795 79 D HA 0.147 4.787 4.640 -0.000 0.000 0.206 79 D C -0.547 175.856 176.300 0.172 0.000 1.278 79 D CA -0.348 53.744 54.000 0.153 0.000 0.839 79 D CB 1.973 42.867 40.800 0.156 0.000 1.700 79 D HN 0.397 nan 8.370 nan 0.000 0.549 80 M N 2.167 121.809 119.600 0.069 0.000 2.453 80 M HA 0.216 4.696 4.480 -0.000 0.000 0.239 80 M C -0.763 175.612 176.300 0.126 0.000 1.151 80 M CA 0.146 55.420 55.300 -0.042 0.000 0.989 80 M CB 0.074 32.582 32.600 -0.153 0.000 1.548 80 M HN 0.148 nan 8.290 nan 0.000 0.479 81 D N 0.166 120.687 120.400 0.200 0.000 2.272 81 D HA 0.426 5.066 4.640 -0.000 0.000 0.247 81 D C -0.160 176.220 176.300 0.134 0.000 0.990 81 D CA 0.017 54.115 54.000 0.164 0.000 0.931 81 D CB 1.563 42.409 40.800 0.077 0.000 1.195 81 D HN 0.212 nan 8.370 nan 0.000 0.477 82 T N -1.819 112.760 114.554 0.042 0.000 2.925 82 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 82 T C 0.487 175.098 174.700 -0.148 0.000 1.021 82 T CA -0.933 61.109 62.100 -0.097 0.000 1.042 82 T CB 0.881 69.703 68.868 -0.076 0.000 1.037 82 T HN 0.087 nan 8.240 nan 0.000 0.481 83 I N 2.766 123.166 120.570 -0.284 0.000 2.683 83 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 83 I C 0.541 176.581 176.117 -0.128 0.000 1.175 83 I CA 0.057 61.170 61.300 -0.311 0.000 1.429 83 I CB -0.325 37.372 38.000 -0.505 0.000 1.371 83 I HN 0.901 nan 8.210 nan 0.000 0.569 84 D N 4.264 124.635 120.400 -0.048 0.000 2.490 84 D HA 0.379 5.019 4.640 -0.000 0.000 0.232 84 D C 0.775 177.092 176.300 0.028 0.000 1.053 84 D CA -0.702 53.293 54.000 -0.007 0.000 0.914 84 D CB 1.932 42.734 40.800 0.004 0.000 1.431 84 D HN 0.124 nan 8.370 nan 0.000 0.483 85 V N 1.411 121.341 119.914 0.026 0.000 2.392 85 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 85 V C 2.014 178.137 176.094 0.048 0.000 1.059 85 V CA 2.220 64.544 62.300 0.039 0.000 1.051 85 V CB -0.989 30.853 31.823 0.032 0.000 0.658 85 V HN 0.736 nan 8.190 nan 0.000 0.455 86 S N -0.281 115.443 115.700 0.040 0.000 2.723 86 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 86 S C 1.102 175.732 174.600 0.050 0.000 0.967 86 S CA 1.248 59.470 58.200 0.036 0.000 0.958 86 S CB -0.845 62.367 63.200 0.021 0.000 0.778 86 S HN 0.800 nan 8.310 nan 0.000 0.537 87 N N 0.463 119.211 118.700 0.080 0.000 2.332 87 N HA 0.321 5.061 4.740 -0.000 0.000 0.190 87 N C 0.970 176.550 175.510 0.117 0.000 1.117 87 N CA 0.019 53.140 53.050 0.118 0.000 0.883 87 N CB 0.071 38.688 38.487 0.218 0.000 1.089 87 N HN 0.277 nan 8.380 nan 0.000 0.480 88 L N 1.442 122.731 121.223 0.110 0.000 2.622 88 L HA -0.022 4.318 4.340 -0.000 0.000 0.233 88 L C 1.340 178.250 176.870 0.066 0.000 1.156 88 L CA 0.670 55.570 54.840 0.099 0.000 0.866 88 L CB -0.627 41.488 42.059 0.094 0.000 0.980 88 L HN 0.358 nan 8.230 nan 0.000 0.448 89 N N 0.382 119.112 118.700 0.051 0.000 2.422 89 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 89 N C 1.570 177.096 175.510 0.027 0.000 1.080 89 N CA 0.351 53.422 53.050 0.036 0.000 0.893 89 N CB 0.151 38.654 38.487 0.026 0.000 0.973 89 N HN 0.387 nan 8.380 nan 0.000 0.456 90 R N -1.581 118.936 120.500 0.028 0.000 2.871 90 R HA 0.184 4.524 4.340 -0.000 0.000 0.176 90 R C -0.110 176.213 176.300 0.038 0.000 0.830 90 R CA -0.333 55.780 56.100 0.022 0.000 1.160 90 R CB -0.166 30.135 30.300 0.002 0.000 1.614 90 R HN 0.035 nan 8.270 nan 0.000 0.596 91 Q N 2.371 122.153 119.800 -0.031 0.000 2.325 91 Q HA 0.108 4.448 4.340 -0.000 0.000 0.256 91 Q C 0.040 175.874 176.000 -0.277 0.000 1.142 91 Q CA -0.152 55.510 55.803 -0.236 0.000 0.902 91 Q CB 0.320 28.844 28.738 -0.357 0.000 1.350 91 Q HN 0.453 nan 8.270 nan 0.000 0.449 92 F N 0.370 120.109 119.950 -0.352 0.000 2.661 92 F HA 0.076 4.603 4.527 0.000 0.000 0.298 92 F C 0.750 176.313 175.800 -0.395 0.000 1.137 92 F CA 0.229 58.056 58.000 -0.288 0.000 1.454 92 F CB 0.052 38.912 39.000 -0.234 0.000 1.103 92 F HN 0.339 nan 8.300 nan 0.000 0.577 93 L N -0.058 120.407 121.223 -1.263 0.000 2.599 93 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 93 L C -0.131 176.636 176.870 -0.172 0.000 1.141 93 L CA 0.122 54.290 54.840 -1.120 0.000 0.877 93 L CB -0.461 40.889 42.059 -1.183 0.000 1.009 93 L HN 0.112 nan 8.230 nan 0.000 0.447 94 F N -0.087 119.787 119.950 -0.127 0.000 2.450 94 F HA 0.509 5.036 4.527 0.000 0.000 0.332 94 F C 0.606 176.437 175.800 0.052 0.000 1.093 94 F CA -1.162 56.834 58.000 -0.006 0.000 1.003 94 F CB 1.278 40.256 39.000 -0.037 0.000 1.151 94 F HN -0.162 nan 8.300 nan 0.000 0.474 95 R N 1.827 122.485 120.500 0.264 0.000 2.919 95 R HA 0.343 4.683 4.340 -0.000 0.000 0.260 95 R C -2.167 174.196 176.300 0.104 0.000 1.067 95 R CA -1.839 54.358 56.100 0.163 0.000 1.003 95 R CB 0.960 31.341 30.300 0.136 0.000 1.192 95 R HN 0.233 nan 8.270 nan 0.000 0.488 96 P HA -0.209 nan 4.420 nan 0.000 0.219 96 P C 0.447 177.759 177.300 0.019 0.000 1.146 96 P CA 1.401 64.526 63.100 0.042 0.000 0.808 96 P CB 0.156 31.877 31.700 0.036 0.000 0.779 97 K N -1.190 119.221 120.400 0.019 0.000 2.525 97 K HA -0.013 4.307 4.320 -0.000 0.000 0.192 97 K C 0.611 177.199 176.600 -0.020 0.000 1.029 97 K CA 0.986 57.273 56.287 -0.001 0.000 1.029 97 K CB -0.292 32.208 32.500 0.000 0.000 0.814 97 K HN 0.079 nan 8.250 nan 0.000 0.503 98 D N 1.211 121.597 120.400 -0.023 0.000 2.389 98 D HA 0.126 4.766 4.640 -0.000 0.000 0.206 98 D C 0.642 176.866 176.300 -0.127 0.000 1.055 98 D CA -0.077 53.877 54.000 -0.076 0.000 0.856 98 D CB 0.212 40.967 40.800 -0.074 0.000 0.957 98 D HN 0.191 nan 8.370 nan 0.000 0.509 99 I N 0.951 121.467 120.570 -0.090 0.000 2.996 99 I HA -0.091 4.079 4.170 -0.000 0.000 0.311 99 I C 1.804 177.859 176.117 -0.103 0.000 1.219 99 I CA 1.282 62.525 61.300 -0.096 0.000 1.452 99 I CB 0.291 38.263 38.000 -0.046 0.000 1.319 99 I HN 0.236 nan 8.210 nan 0.000 0.564 100 G N 4.844 113.573 108.800 -0.118 0.000 2.268 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.240 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.240 100 G C 0.500 175.306 174.900 -0.155 0.000 1.010 100 G CA -0.303 44.733 45.100 -0.106 0.000 0.618 100 G HN 0.590 nan 8.290 nan 0.000 0.516 101 R N 1.239 121.618 120.500 -0.200 0.000 2.637 101 R HA 0.460 4.800 4.340 -0.000 0.000 0.269 101 R C -2.520 173.572 176.300 -0.347 0.000 1.089 101 R CA -1.562 54.381 56.100 -0.260 0.000 1.177 101 R CB 0.266 30.427 30.300 -0.231 0.000 1.091 101 R HN 0.131 nan 8.270 nan 0.000 0.540 102 P HA 0.039 nan 4.420 nan 0.000 0.271 102 P C -0.202 176.903 177.300 -0.325 0.000 1.216 102 P CA -0.004 62.791 63.100 -0.509 0.000 0.776 102 P CB 0.700 31.876 31.700 -0.873 0.000 0.881 103 K N 2.530 122.795 120.400 -0.225 0.000 2.002 103 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 103 K C 1.947 178.557 176.600 0.016 0.000 1.048 103 K CA 1.959 58.112 56.287 -0.222 0.000 0.930 103 K CB -0.712 31.800 32.500 0.019 0.000 0.714 103 K HN 0.457 nan 8.250 nan 0.000 0.438 104 A N 1.631 124.494 122.820 0.072 0.000 1.940 104 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 104 A C 2.089 179.702 177.584 0.048 0.000 1.176 104 A CA 1.800 53.897 52.037 0.100 0.000 0.631 104 A CB -0.475 18.613 19.000 0.147 0.000 0.814 104 A HN 0.432 nan 8.150 nan 0.000 0.446 105 E N -0.315 119.872 120.200 -0.022 0.000 2.072 105 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 105 E C 1.903 178.496 176.600 -0.012 0.000 0.985 105 E CA 1.374 57.746 56.400 -0.047 0.000 0.801 105 E CB -0.075 29.551 29.700 -0.123 0.000 0.750 105 E HN 0.359 nan 8.360 nan 0.000 0.452 106 V N 1.299 121.201 119.914 -0.020 0.000 2.358 106 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 106 V C 2.473 178.693 176.094 0.210 0.000 1.047 106 V CA 1.683 64.021 62.300 0.065 0.000 1.035 106 V CB -0.814 30.995 31.823 -0.024 0.000 0.658 106 V HN 0.393 nan 8.190 nan 0.000 0.452 107 A N 0.311 123.285 122.820 0.257 0.000 1.883 107 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 107 A C 2.448 180.092 177.584 0.098 0.000 1.186 107 A CA 2.397 54.528 52.037 0.158 0.000 0.624 107 A CB -0.915 18.149 19.000 0.107 0.000 0.822 107 A HN 0.578 nan 8.150 nan 0.000 0.444 108 A N -0.545 122.321 122.820 0.077 0.000 1.902 108 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 108 A C 2.050 179.678 177.584 0.074 0.000 1.181 108 A CA 1.861 53.929 52.037 0.051 0.000 0.623 108 A CB -0.614 18.391 19.000 0.009 0.000 0.818 108 A HN 0.697 nan 8.150 nan 0.000 0.443 109 E N -1.020 119.226 120.200 0.077 0.000 2.033 109 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 109 E C 1.872 178.540 176.600 0.113 0.000 1.011 109 E CA 1.574 58.012 56.400 0.064 0.000 0.815 109 E CB -0.338 29.389 29.700 0.044 0.000 0.755 109 E HN 0.623 nan 8.360 nan 0.000 0.451 110 F N 0.971 120.923 119.950 0.002 0.000 2.065 110 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 110 F C 2.168 177.969 175.800 0.001 0.000 1.112 110 F CA 1.420 59.419 58.000 -0.001 0.000 1.212 110 F CB -0.009 38.980 39.000 -0.018 0.000 0.975 110 F HN 0.048 nan 8.300 nan 0.000 0.476 111 L N -0.135 121.296 121.223 0.346 0.000 2.056 111 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 111 L C 1.952 178.917 176.870 0.157 0.000 1.078 111 L CA 0.975 55.953 54.840 0.229 0.000 0.749 111 L CB -0.881 41.245 42.059 0.113 0.000 0.901 111 L HN 0.159 nan 8.230 nan 0.000 0.433 112 N N 0.056 118.822 118.700 0.110 0.000 2.443 112 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 112 N C 1.347 176.895 175.510 0.063 0.000 1.037 112 N CA 1.397 54.493 53.050 0.077 0.000 0.896 112 N CB -0.165 38.350 38.487 0.048 0.000 0.959 112 N HN 0.469 nan 8.380 nan 0.000 0.442 113 D N 0.228 120.663 120.400 0.060 0.000 2.290 113 D HA 0.004 4.644 4.640 -0.000 0.000 0.224 113 D C 1.996 178.315 176.300 0.032 0.000 0.967 113 D CA 0.472 54.481 54.000 0.015 0.000 0.893 113 D CB 0.174 40.943 40.800 -0.052 0.000 1.037 113 D HN -0.107 nan 8.370 nan 0.000 0.477 114 R N -0.278 120.273 120.500 0.084 0.000 2.115 114 R HA 0.129 4.469 4.340 -0.000 0.000 0.226 114 R C -0.154 176.217 176.300 0.119 0.000 1.100 114 R CA 0.727 56.900 56.100 0.121 0.000 0.980 114 R CB 0.076 30.549 30.300 0.288 0.000 0.875 114 R HN 0.081 nan 8.270 nan 0.000 0.445 115 V N 3.165 123.159 119.914 0.134 0.000 2.277 115 V HA 0.327 4.447 4.120 -0.000 0.000 0.269 115 V C -2.318 173.845 176.094 0.115 0.000 1.036 115 V CA -2.175 60.204 62.300 0.132 0.000 0.821 115 V CB 1.121 33.045 31.823 0.168 0.000 1.052 115 V HN 0.110 nan 8.190 nan 0.000 0.462 116 P HA 0.058 nan 4.420 nan 0.000 0.261 116 P C 0.445 177.809 177.300 0.108 0.000 1.173 116 P CA 0.520 63.658 63.100 0.064 0.000 0.760 116 P CB 0.149 31.859 31.700 0.015 0.000 0.783 117 N N -0.979 117.778 118.700 0.095 0.000 2.725 117 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 117 N C -0.370 175.227 175.510 0.145 0.000 1.103 117 N CA 0.656 53.775 53.050 0.114 0.000 0.707 117 N CB -1.840 36.724 38.487 0.127 0.000 1.043 117 N HN 0.430 nan 8.380 nan 0.000 0.553 118 C N 0.963 120.343 119.300 0.134 0.000 2.382 118 C HA 0.576 5.036 4.460 -0.000 0.000 0.327 118 C C 0.505 175.552 174.990 0.095 0.000 1.250 118 C CA -0.920 58.180 59.018 0.137 0.000 1.707 118 C CB 0.761 28.595 27.740 0.156 0.000 2.272 118 C HN 0.457 nan 8.230 nan 0.000 0.506 119 N N 4.290 123.040 118.700 0.083 0.000 2.898 119 N HA 0.369 5.109 4.740 -0.000 0.000 0.245 119 N C -1.094 174.430 175.510 0.024 0.000 1.185 119 N CA -0.284 52.795 53.050 0.050 0.000 0.879 119 N CB 0.865 39.381 38.487 0.048 0.000 1.157 119 N HN 0.491 nan 8.380 nan 0.000 0.503 120 V N 2.786 122.709 119.914 0.014 0.000 2.408 120 V HA 0.241 4.361 4.120 -0.000 0.000 0.267 120 V C 0.127 176.163 176.094 -0.097 0.000 1.047 120 V CA -0.630 61.659 62.300 -0.017 0.000 0.937 120 V CB 1.089 32.921 31.823 0.015 0.000 0.999 120 V HN 0.272 nan 8.190 nan 0.000 0.472 121 V N 9.099 128.873 119.914 -0.233 0.000 2.350 121 V HA 0.344 4.464 4.120 -0.000 0.000 0.276 121 V C -1.837 174.058 176.094 -0.331 0.000 1.028 121 V CA -1.516 60.565 62.300 -0.365 0.000 0.860 121 V CB 1.577 32.972 31.823 -0.713 0.000 0.990 121 V HN 0.739 nan 8.190 nan 0.000 0.453 122 P HA 0.350 nan 4.420 nan 0.000 0.281 122 P C -0.999 176.128 177.300 -0.288 0.000 1.249 122 P CA -0.355 62.661 63.100 -0.140 0.000 0.810 122 P CB 1.074 32.744 31.700 -0.050 0.000 1.008 123 H N 1.781 120.962 119.070 0.186 0.000 2.917 123 H HA 0.158 4.714 4.556 -0.000 0.000 0.279 123 H C -0.877 174.611 175.328 0.268 0.000 1.211 123 H CA -0.450 55.747 56.048 0.249 0.000 1.534 123 H CB 0.257 30.213 29.762 0.323 0.000 1.581 123 H HN 0.318 nan 8.280 nan 0.000 0.510 124 F N 4.645 124.676 119.950 0.135 0.000 2.662 124 F HA 0.172 4.699 4.527 -0.000 0.000 0.343 124 F C -0.404 175.425 175.800 0.048 0.000 1.302 124 F CA -0.136 57.903 58.000 0.065 0.000 1.142 124 F CB -0.540 38.468 39.000 0.014 0.000 1.524 124 F HN 0.417 nan 8.300 nan 0.000 0.668 125 N N 3.304 121.980 118.700 -0.041 0.000 3.243 125 N HA 0.313 5.053 4.740 -0.000 0.000 0.280 125 N C -1.527 173.907 175.510 -0.128 0.000 1.545 125 N CA -0.846 52.087 53.050 -0.195 0.000 0.854 125 N CB 2.135 40.520 38.487 -0.171 0.000 1.612 125 N HN 0.273 nan 8.380 nan 0.000 0.577 126 K N 0.272 120.555 120.400 -0.195 0.000 2.259 126 K HA 0.429 4.749 4.320 -0.000 0.000 0.249 126 K C 1.401 177.935 176.600 -0.110 0.000 0.942 126 K CA -0.654 55.541 56.287 -0.154 0.000 0.816 126 K CB 1.952 34.316 32.500 -0.228 0.000 1.155 126 K HN 0.638 nan 8.250 nan 0.000 0.428 127 I N -0.635 119.897 120.570 -0.064 0.000 2.248 127 I HA -0.352 3.818 4.170 -0.000 0.000 0.248 127 I C 1.613 177.559 176.117 -0.285 0.000 1.107 127 I CA 1.252 62.578 61.300 0.042 0.000 1.373 127 I CB -0.491 37.511 38.000 0.004 0.000 1.055 127 I HN 0.600 nan 8.210 nan 0.000 0.418 128 Q N 0.771 120.127 119.800 -0.741 0.000 2.488 128 Q HA -0.121 4.219 4.340 -0.000 0.000 0.211 128 Q C 0.999 176.830 176.000 -0.281 0.000 0.967 128 Q CA 1.036 56.355 55.803 -0.806 0.000 0.926 128 Q CB -0.752 27.498 28.738 -0.813 0.000 0.992 128 Q HN 0.587 nan 8.270 nan 0.000 0.506 129 D N 0.532 120.735 120.400 -0.328 0.000 2.224 129 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 129 D C -0.126 175.897 176.300 -0.462 0.000 0.965 129 D CA 0.536 54.261 54.000 -0.458 0.000 0.852 129 D CB -0.021 40.335 40.800 -0.741 0.000 0.947 129 D HN 0.195 nan 8.370 nan 0.000 0.494 130 F N 1.238 121.133 119.950 -0.091 0.000 2.397 130 F HA 0.253 4.780 4.527 -0.000 0.000 0.331 130 F C 1.275 177.218 175.800 0.238 0.000 1.090 130 F CA -1.060 56.881 58.000 -0.097 0.000 1.065 130 F CB 0.780 39.501 39.000 -0.465 0.000 1.184 130 F HN -0.201 nan 8.300 nan 0.000 0.499 131 N N 0.033 118.958 118.700 0.376 0.000 2.530 131 N HA 0.168 4.908 4.740 -0.000 0.000 0.283 131 N C -0.072 175.687 175.510 0.416 0.000 1.238 131 N CA -0.481 52.794 53.050 0.374 0.000 0.971 131 N CB 1.017 39.634 38.487 0.215 0.000 1.195 131 N HN 0.616 nan 8.380 nan 0.000 0.583 132 D N -0.172 120.424 120.400 0.326 0.000 2.158 132 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 132 D C 1.429 177.845 176.300 0.194 0.000 0.995 132 D CA 1.822 55.989 54.000 0.278 0.000 0.846 132 D CB -1.003 39.879 40.800 0.137 0.000 0.941 132 D HN 0.547 nan 8.370 nan 0.000 0.456 133 T N -0.589 114.052 114.554 0.145 0.000 2.721 133 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 133 T C 1.326 176.058 174.700 0.053 0.000 1.038 133 T CA 1.419 63.568 62.100 0.081 0.000 1.145 133 T CB -0.581 68.339 68.868 0.087 0.000 0.858 133 T HN 0.263 nan 8.240 nan 0.000 0.459 134 F N 0.561 120.464 119.950 -0.077 0.000 2.098 134 F HA 0.003 4.530 4.527 -0.000 0.000 0.294 134 F C 1.947 177.584 175.800 -0.271 0.000 1.107 134 F CA 0.854 58.708 58.000 -0.243 0.000 1.234 134 F CB -0.592 38.207 39.000 -0.336 0.000 1.002 134 F HN 0.199 nan 8.300 nan 0.000 0.472 135 Y N 0.160 120.461 120.300 0.001 0.000 2.293 135 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 135 Y C 2.611 178.453 175.900 -0.097 0.000 1.137 135 Y CA 1.465 59.557 58.100 -0.014 0.000 1.202 135 Y CB -0.585 37.935 38.460 0.100 0.000 0.990 135 Y HN 0.013 nan 8.280 nan 0.000 0.537 136 R N 0.997 121.507 120.500 0.016 0.000 2.293 136 R HA -0.183 4.157 4.340 -0.000 0.000 0.219 136 R C 1.585 177.747 176.300 -0.230 0.000 1.091 136 R CA 1.183 57.240 56.100 -0.071 0.000 1.004 136 R CB -0.129 30.140 30.300 -0.052 0.000 0.865 136 R HN 0.489 nan 8.270 nan 0.000 0.469 137 Q N -0.535 119.007 119.800 -0.430 0.000 2.230 137 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 137 Q C -0.121 175.396 176.000 -0.804 0.000 0.963 137 Q CA 0.648 56.044 55.803 -0.677 0.000 0.866 137 Q CB 0.069 28.211 28.738 -0.994 0.000 0.931 137 Q HN 0.222 nan 8.270 nan 0.000 0.452 138 F N -0.390 119.329 119.950 -0.385 0.000 2.382 138 F HA 0.105 4.632 4.527 -0.000 0.000 0.331 138 F C 1.646 177.269 175.800 -0.295 0.000 1.121 138 F CA -0.441 57.360 58.000 -0.333 0.000 1.183 138 F CB 0.668 39.509 39.000 -0.266 0.000 1.207 138 F HN -0.007 nan 8.300 nan 0.000 0.555 139 H N 1.789 120.941 119.070 0.136 0.000 2.399 139 H HA 0.309 4.865 4.556 -0.000 0.000 0.300 139 H C 0.239 175.616 175.328 0.083 0.000 1.048 139 H CA 1.161 57.268 56.048 0.098 0.000 1.370 139 H CB 0.505 30.342 29.762 0.125 0.000 1.428 139 H HN 0.299 nan 8.280 nan 0.000 0.534 140 I N 0.669 121.355 120.570 0.193 0.000 2.769 140 I HA 0.317 4.487 4.170 -0.000 0.000 0.298 140 I C -0.875 175.232 176.117 -0.016 0.000 1.128 140 I CA -0.658 60.686 61.300 0.072 0.000 1.031 140 I CB 3.299 41.323 38.000 0.040 0.000 1.235 140 I HN -0.153 nan 8.210 nan 0.000 0.423 141 I N 4.941 125.478 120.570 -0.053 0.000 2.478 141 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 141 I C -0.988 175.068 176.117 -0.101 0.000 1.042 141 I CA -0.818 60.413 61.300 -0.115 0.000 1.067 141 I CB 2.176 40.120 38.000 -0.093 0.000 1.233 141 I HN 0.125 nan 8.210 nan 0.000 0.431 142 V N 5.115 124.956 119.914 -0.121 0.000 2.384 142 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 142 V C -0.232 175.814 176.094 -0.079 0.000 1.020 142 V CA -0.652 61.589 62.300 -0.098 0.000 0.850 142 V CB 1.616 33.371 31.823 -0.112 0.000 0.987 142 V HN 0.863 nan 8.190 nan 0.000 0.436 143 C N 4.473 123.735 119.300 -0.063 0.000 2.255 143 C HA 0.754 5.214 4.460 -0.000 0.000 0.326 143 C C 1.240 176.203 174.990 -0.046 0.000 1.258 143 C CA 0.174 59.164 59.018 -0.046 0.000 1.676 143 C CB -0.314 27.401 27.740 -0.043 0.000 2.314 143 C HN 1.101 nan 8.230 nan 0.000 0.509 144 G N 5.551 114.330 108.800 -0.035 0.000 3.899 144 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 144 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 144 G C -0.343 174.545 174.900 -0.020 0.000 1.054 144 G CA -0.036 45.044 45.100 -0.033 0.000 0.846 144 G HN 0.591 nan 8.290 nan 0.000 0.525 145 L N 0.171 121.383 121.223 -0.018 0.000 2.379 145 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 145 L C -0.204 176.656 176.870 -0.018 0.000 1.084 145 L CA -0.470 54.363 54.840 -0.011 0.000 0.802 145 L CB 1.554 43.609 42.059 -0.006 0.000 1.175 145 L HN -0.080 nan 8.230 nan 0.000 0.448 146 D N 1.380 121.774 120.400 -0.010 0.000 2.894 146 D HA 0.101 4.741 4.640 -0.000 0.000 0.248 146 D C -0.521 175.772 176.300 -0.011 0.000 1.291 146 D CA 0.307 54.304 54.000 -0.006 0.000 0.840 146 D CB 0.420 41.222 40.800 0.004 0.000 1.044 146 D HN 0.317 nan 8.370 nan 0.000 0.484 147 S N 0.375 116.059 115.700 -0.026 0.000 2.707 147 S HA 0.295 4.765 4.470 -0.000 0.000 0.312 147 S C 1.426 175.998 174.600 -0.047 0.000 1.116 147 S CA -0.650 57.535 58.200 -0.026 0.000 1.078 147 S CB 0.504 63.690 63.200 -0.023 0.000 0.997 147 S HN 0.103 nan 8.310 nan 0.000 0.477 148 I N 4.955 125.497 120.570 -0.047 0.000 2.236 148 I HA -0.252 3.918 4.170 -0.000 0.000 0.249 148 I C 1.941 178.033 176.117 -0.042 0.000 1.102 148 I CA 1.599 62.852 61.300 -0.079 0.000 1.365 148 I CB -0.356 37.628 38.000 -0.026 0.000 1.051 148 I HN 0.682 nan 8.210 nan 0.000 0.420 149 I N 0.836 121.402 120.570 -0.006 0.000 2.208 149 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 149 I C 2.855 179.011 176.117 0.066 0.000 1.097 149 I CA 1.428 62.746 61.300 0.030 0.000 1.363 149 I CB -0.564 37.446 38.000 0.017 0.000 1.051 149 I HN 0.215 nan 8.210 nan 0.000 0.413 150 A N 1.161 123.996 122.820 0.026 0.000 1.858 150 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 150 A C 2.421 180.053 177.584 0.079 0.000 1.190 150 A CA 1.634 53.701 52.037 0.050 0.000 0.617 150 A CB -0.623 18.379 19.000 0.003 0.000 0.827 150 A HN 0.320 nan 8.150 nan 0.000 0.443 151 R N -0.665 119.828 120.500 -0.012 0.000 2.083 151 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 151 R C 2.473 178.753 176.300 -0.033 0.000 1.137 151 R CA 1.597 57.660 56.100 -0.061 0.000 0.951 151 R CB -0.399 29.783 30.300 -0.196 0.000 0.851 151 R HN 0.488 nan 8.270 nan 0.000 0.434 152 R N -0.347 120.139 120.500 -0.023 0.000 2.091 152 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 152 R C 2.021 178.338 176.300 0.029 0.000 1.136 152 R CA 1.716 57.813 56.100 -0.005 0.000 0.959 152 R CB -0.393 29.912 30.300 0.009 0.000 0.856 152 R HN 0.340 nan 8.270 nan 0.000 0.437 153 W N 1.322 122.581 121.300 -0.069 0.000 2.353 153 W HA -0.208 4.452 4.660 -0.000 0.000 0.319 153 W C 2.022 178.482 176.519 -0.099 0.000 1.207 153 W CA 1.354 58.661 57.345 -0.063 0.000 1.291 153 W CB -0.499 28.934 29.460 -0.045 0.000 1.159 153 W HN -0.014 nan 8.180 nan 0.000 0.478 154 I N 1.628 122.319 120.570 0.202 0.000 2.264 154 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 154 I C 2.140 178.135 176.117 -0.205 0.000 1.111 154 I CA 2.482 63.761 61.300 -0.035 0.000 1.382 154 I CB -1.048 36.970 38.000 0.030 0.000 1.060 154 I HN 0.212 nan 8.210 nan 0.000 0.418 155 N N 0.368 118.989 118.700 -0.132 0.000 2.069 155 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 155 N C 2.054 177.456 175.510 -0.181 0.000 1.031 155 N CA 2.031 55.006 53.050 -0.125 0.000 0.852 155 N CB -0.791 37.651 38.487 -0.075 0.000 1.018 155 N HN 0.411 nan 8.380 nan 0.000 0.423 156 G N 0.140 108.793 108.800 -0.244 0.000 2.418 156 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 156 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 156 G C 1.472 176.151 174.900 -0.368 0.000 1.158 156 G CA 1.163 46.092 45.100 -0.284 0.000 0.771 156 G HN 0.401 nan 8.290 nan 0.000 0.545 157 M N 0.646 119.898 119.600 -0.581 0.000 2.080 157 M HA 0.070 4.550 4.480 -0.000 0.000 0.260 157 M C 2.276 178.381 176.300 -0.325 0.000 1.068 157 M CA 1.400 56.354 55.300 -0.577 0.000 1.109 157 M CB -0.624 31.439 32.600 -0.896 0.000 1.342 157 M HN 0.155 nan 8.290 nan 0.000 0.405 158 L N -0.814 120.240 121.223 -0.282 0.000 2.201 158 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 158 L C 2.323 179.118 176.870 -0.123 0.000 1.105 158 L CA 0.846 55.584 54.840 -0.170 0.000 0.775 158 L CB -0.699 41.276 42.059 -0.139 0.000 0.913 158 L HN 0.367 nan 8.230 nan 0.000 0.440 159 I N -0.428 120.068 120.570 -0.124 0.000 2.286 159 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 159 I C 2.795 178.867 176.117 -0.074 0.000 1.104 159 I CA 1.345 62.600 61.300 -0.076 0.000 1.397 159 I CB -0.328 37.641 38.000 -0.051 0.000 1.072 159 I HN 0.301 nan 8.210 nan 0.000 0.417 160 S N 1.475 117.115 115.700 -0.099 0.000 2.400 160 S HA -0.174 4.295 4.470 -0.000 0.000 0.232 160 S C 2.013 176.574 174.600 -0.066 0.000 1.025 160 S CA 1.048 59.203 58.200 -0.074 0.000 0.993 160 S CB -0.903 62.237 63.200 -0.100 0.000 0.808 160 S HN 0.429 nan 8.310 nan 0.000 0.478 161 L N 0.648 121.823 121.223 -0.080 0.000 2.191 161 L HA 0.099 4.439 4.340 -0.000 0.000 0.212 161 L C 0.808 177.616 176.870 -0.104 0.000 1.103 161 L CA 0.419 55.217 54.840 -0.069 0.000 0.769 161 L CB -0.629 41.395 42.059 -0.058 0.000 0.908 161 L HN 0.326 nan 8.230 nan 0.000 0.438 162 L N 1.473 122.606 121.223 -0.149 0.000 2.578 162 L HA -0.083 4.257 4.340 -0.000 0.000 0.279 162 L C 0.597 177.281 176.870 -0.310 0.000 1.227 162 L CA 0.309 54.977 54.840 -0.286 0.000 0.900 162 L CB -0.199 41.608 42.059 -0.421 0.000 1.144 162 L HN 0.218 nan 8.230 nan 0.000 0.496 163 N N 4.018 122.528 118.700 -0.317 0.000 2.511 163 N HA 0.164 4.904 4.740 -0.000 0.000 0.249 163 N C -1.330 174.036 175.510 -0.240 0.000 0.971 163 N CA -0.415 52.517 53.050 -0.196 0.000 0.938 163 N CB 0.615 39.040 38.487 -0.104 0.000 1.131 163 N HN 0.338 nan 8.380 nan 0.000 0.505 164 Y N 1.362 121.660 120.300 -0.003 0.000 2.350 164 Y HA 0.128 4.678 4.550 -0.000 0.000 0.340 164 Y C 0.584 176.484 175.900 -0.001 0.000 1.006 164 Y CA -0.694 57.405 58.100 -0.002 0.000 1.166 164 Y CB 1.159 39.618 38.460 -0.002 0.000 1.168 164 Y HN 0.474 nan 8.280 nan 0.000 0.502 165 E N 3.665 123.956 120.200 0.151 0.000 2.136 165 E HA 0.161 4.511 4.350 -0.000 0.000 0.246 165 E C -1.130 175.518 176.600 0.080 0.000 1.017 165 E CA -0.451 56.001 56.400 0.086 0.000 0.883 165 E CB -0.581 29.149 29.700 0.050 0.000 1.199 165 E HN 0.546 nan 8.360 nan 0.000 0.447 166 D N 2.946 123.390 120.400 0.074 0.000 2.718 166 D HA -0.193 4.447 4.640 -0.000 0.000 0.242 166 D C 0.875 177.198 176.300 0.037 0.000 1.123 166 D CA 1.516 55.542 54.000 0.043 0.000 0.690 166 D CB -1.348 39.470 40.800 0.030 0.000 1.059 166 D HN 0.708 nan 8.370 nan 0.000 0.429 167 G N -2.213 106.611 108.800 0.040 0.000 2.336 167 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.233 167 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.233 167 G C 0.715 175.661 174.900 0.076 0.000 1.053 167 G CA 0.214 45.317 45.100 0.006 0.000 0.625 167 G HN 1.460 nan 8.290 nan 0.000 0.511 168 V N 1.776 121.751 119.914 0.101 0.000 2.372 168 V HA 0.758 4.878 4.120 -0.000 0.000 0.261 168 V C 0.695 176.891 176.094 0.169 0.000 1.055 168 V CA -0.202 62.165 62.300 0.111 0.000 0.930 168 V CB 0.856 nan 31.823 nan 0.000 1.031 168 V HN 0.981 nan 8.190 nan 0.000 0.479 169 L N 4.518 125.882 121.223 0.235 0.000 2.455 169 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 169 L C 0.410 177.287 176.870 0.011 0.000 1.174 169 L CA 0.146 55.078 54.840 0.152 0.000 0.869 169 L CB 0.981 43.140 42.059 0.167 0.000 1.130 169 L HN 0.780 nan 8.230 nan 0.000 0.474 170 D N 7.578 127.939 120.400 -0.065 0.000 2.338 170 D HA 0.110 4.750 4.640 -0.000 0.000 0.255 170 D C -1.687 174.577 176.300 -0.060 0.000 1.237 170 D CA -1.778 52.192 54.000 -0.050 0.000 0.883 170 D CB 1.419 42.182 40.800 -0.062 0.000 1.087 170 D HN 0.441 nan 8.370 nan 0.000 0.485 171 P HA -0.186 nan 4.420 nan 0.000 0.215 171 P C 1.165 178.451 177.300 -0.023 0.000 1.153 171 P CA 1.103 64.191 63.100 -0.019 0.000 0.853 171 P CB -0.008 31.692 31.700 -0.000 0.000 0.788 172 S N -0.576 115.111 115.700 -0.022 0.000 2.537 172 S HA -0.077 4.393 4.470 -0.000 0.000 0.240 172 S C 2.151 176.732 174.600 -0.033 0.000 0.981 172 S CA 1.108 59.298 58.200 -0.016 0.000 0.948 172 S CB -1.255 61.937 63.200 -0.014 0.000 0.759 172 S HN 0.244 nan 8.310 nan 0.000 0.531 173 S N 0.728 116.393 115.700 -0.058 0.000 2.470 173 S HA 0.227 4.697 4.470 -0.000 0.000 0.225 173 S C 0.563 175.113 174.600 -0.085 0.000 1.006 173 S CA -0.459 57.689 58.200 -0.086 0.000 0.934 173 S CB -0.600 62.518 63.200 -0.136 0.000 0.778 173 S HN 0.579 nan 8.310 nan 0.000 0.517 174 I N 2.552 123.083 120.570 -0.064 0.000 2.471 174 I HA 0.207 4.377 4.170 -0.000 0.000 0.286 174 I C -0.836 175.271 176.117 -0.017 0.000 1.079 174 I CA -0.478 60.795 61.300 -0.046 0.000 1.398 174 I CB 1.433 39.417 38.000 -0.027 0.000 1.403 174 I HN -0.040 nan 8.210 nan 0.000 0.530 175 V N 8.654 128.556 119.914 -0.019 0.000 2.313 175 V HA 0.270 4.390 4.120 -0.000 0.000 0.278 175 V C -2.147 173.949 176.094 0.004 0.000 1.017 175 V CA -1.854 60.448 62.300 0.003 0.000 0.823 175 V CB 1.048 32.870 31.823 -0.001 0.000 1.010 175 V HN 0.586 nan 8.190 nan 0.000 0.443 176 P HA 0.123 nan 4.420 nan 0.000 0.265 176 P C -0.810 176.488 177.300 -0.003 0.000 1.187 176 P CA -0.077 63.033 63.100 0.017 0.000 0.766 176 P CB 0.537 32.260 31.700 0.037 0.000 0.820 177 L N 4.644 125.860 121.223 -0.013 0.000 2.372 177 L HA 0.485 4.825 4.340 -0.000 0.000 0.274 177 L C -1.350 175.500 176.870 -0.034 0.000 0.988 177 L CA -0.452 54.369 54.840 -0.032 0.000 0.833 177 L CB 0.958 42.993 42.059 -0.040 0.000 1.236 177 L HN 0.104 nan 8.230 nan 0.000 0.410 178 I N 4.257 124.798 120.570 -0.047 0.000 2.321 178 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 178 I C -0.425 175.652 176.117 -0.066 0.000 0.998 178 I CA -0.046 61.220 61.300 -0.057 0.000 1.227 178 I CB 1.432 39.396 38.000 -0.060 0.000 1.368 178 I HN 0.587 nan 8.210 nan 0.000 0.466 179 D N 4.441 124.798 120.400 -0.071 0.000 2.492 179 D HA 0.705 5.345 4.640 -0.000 0.000 0.248 179 D C -0.319 175.936 176.300 -0.076 0.000 1.101 179 D CA -0.347 53.614 54.000 -0.065 0.000 0.840 179 D CB 1.319 42.090 40.800 -0.049 0.000 1.209 179 D HN 0.676 nan 8.370 nan 0.000 0.524 180 G N 1.440 110.203 108.800 -0.060 0.000 2.482 180 G HA2 0.711 4.671 3.960 -0.000 0.000 0.317 180 G HA3 0.711 4.671 3.960 -0.000 0.000 0.317 180 G C -0.599 174.292 174.900 -0.015 0.000 1.241 180 G CA -0.756 44.311 45.100 -0.056 0.000 0.967 180 G HN 0.592 nan 8.290 nan 0.000 0.482 181 G N -0.727 108.080 108.800 0.011 0.000 2.704 181 G HA2 0.671 4.631 3.960 -0.000 0.000 0.293 181 G HA3 0.671 4.631 3.960 -0.000 0.000 0.293 181 G C -1.115 173.812 174.900 0.045 0.000 1.421 181 G CA -0.353 44.777 45.100 0.049 0.000 0.870 181 G HN 0.700 nan 8.290 nan 0.000 0.492 182 T N -0.390 114.187 114.554 0.039 0.000 2.887 182 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 182 T C -1.186 173.529 174.700 0.025 0.000 1.087 182 T CA -0.530 61.586 62.100 0.027 0.000 1.009 182 T CB 2.269 71.131 68.868 -0.010 0.000 1.203 182 T HN 0.573 nan 8.240 nan 0.000 0.518 183 E N 0.336 120.541 120.200 0.007 0.000 2.639 183 E HA 0.424 4.774 4.350 -0.000 0.000 0.378 183 E C 0.460 177.022 176.600 -0.064 0.000 1.002 183 E CA 0.329 56.720 56.400 -0.015 0.000 0.747 183 E CB -0.070 29.645 29.700 0.024 0.000 1.571 183 E HN 0.970 nan 8.360 nan 0.000 0.382 184 G N 3.180 111.877 108.800 -0.171 0.000 2.620 184 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.315 184 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.315 184 G C 0.262 174.871 174.900 -0.485 0.000 1.179 184 G CA 0.725 45.585 45.100 -0.400 0.000 0.971 184 G HN 0.499 nan 8.290 nan 0.000 0.544 185 F N 2.911 122.888 119.950 0.046 0.000 2.684 185 F HA 0.451 4.978 4.527 0.000 0.000 0.298 185 F C 0.987 176.828 175.800 0.068 0.000 1.120 185 F CA 0.074 58.114 58.000 0.067 0.000 1.332 185 F CB 0.552 39.567 39.000 0.024 0.000 0.986 185 F HN 0.041 nan 8.300 nan 0.000 0.524 186 K N 0.142 120.648 120.400 0.176 0.000 2.371 186 K HA 0.801 5.121 4.320 -0.000 0.000 0.251 186 K C -0.213 176.494 176.600 0.178 0.000 0.934 186 K CA -0.905 55.471 56.287 0.150 0.000 0.798 186 K CB 2.489 35.041 32.500 0.088 0.000 1.204 186 K HN 0.115 nan 8.250 nan 0.000 0.427 187 G N 1.112 110.047 108.800 0.224 0.000 2.704 187 G HA2 0.411 4.371 3.960 -0.000 0.000 0.293 187 G HA3 0.411 4.371 3.960 -0.000 0.000 0.293 187 G C -1.782 173.203 174.900 0.143 0.000 1.421 187 G CA -0.763 44.431 45.100 0.157 0.000 0.870 187 G HN 0.746 nan 8.290 nan 0.000 0.492 188 N N -0.898 117.839 118.700 0.063 0.000 2.329 188 N HA 0.732 5.472 4.740 -0.000 0.000 0.282 188 N C -1.074 174.345 175.510 -0.152 0.000 1.198 188 N CA -0.730 52.302 53.050 -0.031 0.000 0.790 188 N CB 2.688 41.164 38.487 -0.018 0.000 1.579 188 N HN 0.992 nan 8.380 nan 0.000 0.475 189 A N 1.002 123.644 122.820 -0.298 0.000 2.486 189 A HA 0.795 5.115 4.320 -0.000 0.000 0.300 189 A C -0.966 176.358 177.584 -0.433 0.000 1.048 189 A CA -0.832 51.042 52.037 -0.271 0.000 0.696 189 A CB 1.689 20.588 19.000 -0.168 0.000 1.278 189 A HN 0.960 nan 8.150 nan 0.000 0.405 190 R N 0.176 120.482 120.500 -0.324 0.000 2.643 190 R HA 0.709 5.049 4.340 -0.000 0.000 0.269 190 R C -2.087 174.138 176.300 -0.124 0.000 1.037 190 R CA -0.787 55.141 56.100 -0.287 0.000 0.894 190 R CB 1.487 31.563 30.300 -0.374 0.000 1.238 190 R HN 0.372 nan 8.270 nan 0.000 0.459 191 V N 3.755 123.625 119.914 -0.074 0.000 2.347 191 V HA 0.443 4.563 4.120 -0.000 0.000 0.280 191 V C -0.050 176.044 176.094 0.000 0.000 1.021 191 V CA -0.548 61.734 62.300 -0.029 0.000 0.847 191 V CB 1.200 33.016 31.823 -0.012 0.000 0.990 191 V HN 0.590 nan 8.190 nan 0.000 0.444 192 I N 5.889 126.462 120.570 0.005 0.000 2.404 192 I HA 0.450 4.620 4.170 -0.000 0.000 0.293 192 I C -0.534 175.592 176.117 0.015 0.000 0.992 192 I CA -0.459 60.853 61.300 0.020 0.000 1.149 192 I CB 1.864 39.876 38.000 0.019 0.000 1.315 192 I HN 0.370 nan 8.210 nan 0.000 0.446 193 L N 8.152 129.390 121.223 0.024 0.000 2.384 193 L HA 0.397 4.737 4.340 -0.000 0.000 0.261 193 L C -2.381 174.502 176.870 0.021 0.000 1.024 193 L CA -1.790 53.063 54.840 0.022 0.000 0.899 193 L CB 1.019 43.097 42.059 0.032 0.000 1.243 193 L HN 0.237 nan 8.230 nan 0.000 0.449 194 P HA -0.097 nan 4.420 nan 0.000 0.261 194 P C 0.983 178.297 177.300 0.023 0.000 1.158 194 P CA 1.111 64.213 63.100 0.004 0.000 0.758 194 P CB 0.542 32.224 31.700 -0.029 0.000 0.763 195 G N 2.438 111.279 108.800 0.069 0.000 2.155 195 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 195 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 195 G C 0.562 175.534 174.900 0.120 0.000 0.983 195 G CA 0.667 45.853 45.100 0.144 0.000 0.676 195 G HN 0.515 nan 8.290 nan 0.000 0.528 196 M N -1.214 118.432 119.600 0.076 0.000 2.049 196 M HA 0.169 4.649 4.480 -0.000 0.000 0.223 196 M C 1.197 177.532 176.300 0.057 0.000 1.356 196 M CA 1.251 56.590 55.300 0.066 0.000 1.017 196 M CB 0.757 33.390 32.600 0.054 0.000 1.639 196 M HN 0.381 nan 8.290 nan 0.000 0.583 197 T N -0.707 113.879 114.554 0.054 0.000 2.940 197 T HA 0.813 5.163 4.350 -0.000 0.000 0.288 197 T C 0.025 174.761 174.700 0.061 0.000 1.045 197 T CA -0.801 61.332 62.100 0.054 0.000 1.018 197 T CB 1.858 70.756 68.868 0.050 0.000 1.151 197 T HN 0.220 nan 8.240 nan 0.000 0.529 198 A N 0.169 123.032 122.820 0.071 0.000 2.520 198 A HA 0.488 4.808 4.320 -0.000 0.000 0.235 198 A C 0.994 178.630 177.584 0.085 0.000 1.065 198 A CA -0.233 51.854 52.037 0.083 0.000 0.764 198 A CB -1.163 17.901 19.000 0.107 0.000 1.002 198 A HN 1.563 nan 8.150 nan 0.000 0.502 199 C N 1.073 120.423 119.300 0.083 0.000 2.710 199 C HA 0.712 5.172 4.460 -0.000 0.000 0.367 199 C C 1.675 176.727 174.990 0.103 0.000 1.315 199 C CA -0.592 58.470 59.018 0.073 0.000 1.764 199 C CB -0.066 27.699 27.740 0.041 0.000 2.182 199 C HN 0.861 nan 8.230 nan 0.000 0.491 200 I N 0.621 121.243 120.570 0.085 0.000 2.151 200 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 200 I C 2.614 178.801 176.117 0.116 0.000 1.080 200 I CA 2.034 63.402 61.300 0.112 0.000 1.339 200 I CB -0.432 37.575 38.000 0.012 0.000 1.039 200 I HN 0.808 nan 8.210 nan 0.000 0.409 201 E N 0.334 120.572 120.200 0.063 0.000 2.058 201 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 201 E C 2.265 178.908 176.600 0.071 0.000 0.997 201 E CA 1.328 57.761 56.400 0.054 0.000 0.801 201 E CB -0.545 29.169 29.700 0.023 0.000 0.746 201 E HN 0.458 nan 8.360 nan 0.000 0.450 202 C N 0.046 119.390 119.300 0.073 0.000 2.396 202 C HA -0.175 4.285 4.460 -0.000 0.000 0.279 202 C C 1.957 176.998 174.990 0.086 0.000 1.229 202 C CA 1.829 60.891 59.018 0.074 0.000 1.801 202 C CB -1.249 26.539 27.740 0.080 0.000 2.050 202 C HN 0.584 nan 8.230 nan 0.000 0.491 203 T N -2.895 111.733 114.554 0.123 0.000 3.483 203 T HA 0.427 4.777 4.350 -0.000 0.000 0.258 203 T C 0.759 175.551 174.700 0.154 0.000 1.013 203 T CA -0.246 61.928 62.100 0.122 0.000 1.078 203 T CB -0.421 68.532 68.868 0.141 0.000 1.111 203 T HN 0.376 nan 8.240 nan 0.000 0.538 204 L N 0.411 121.714 121.223 0.134 0.000 1.990 204 L HA -0.060 4.280 4.340 -0.000 0.000 0.213 204 L C 1.779 178.726 176.870 0.128 0.000 1.072 204 L CA 1.454 56.385 54.840 0.151 0.000 0.755 204 L CB -0.803 41.308 42.059 0.087 0.000 0.889 204 L HN 0.405 nan 8.230 nan 0.000 0.432 205 E N 0.180 120.420 120.200 0.066 0.000 3.187 205 E HA -0.045 4.305 4.350 -0.000 0.000 0.297 205 E C 0.660 177.258 176.600 -0.003 0.000 1.515 205 E CA -0.015 56.404 56.400 0.031 0.000 1.641 205 E CB 0.042 29.749 29.700 0.011 0.000 1.314 205 E HN 0.219 nan 8.360 nan 0.000 0.462 206 L N -1.079 120.143 121.223 -0.001 0.000 3.122 206 L HA 0.173 4.513 4.340 -0.000 0.000 0.296 206 L C -0.831 175.922 176.870 -0.195 0.000 1.040 206 L CA 0.368 55.134 54.840 -0.123 0.000 1.164 206 L CB 0.707 42.659 42.059 -0.178 0.000 1.990 206 L HN 0.112 nan 8.230 nan 0.000 0.579 207 Y N 1.980 122.329 120.300 0.081 0.000 2.593 207 Y HA 0.502 5.052 4.550 0.000 0.000 0.331 207 Y C -2.010 173.920 175.900 0.050 0.000 0.986 207 Y CA -2.486 55.660 58.100 0.078 0.000 1.262 207 Y CB 0.406 38.915 38.460 0.082 0.000 1.098 207 Y HN 0.041 nan 8.280 nan 0.000 0.506 208 P HA 0.060 nan 4.420 nan 0.000 0.268 208 P C -2.411 174.946 177.300 0.095 0.000 1.205 208 P CA -0.866 62.290 63.100 0.094 0.000 0.771 208 P CB 0.260 31.998 31.700 0.062 0.000 0.858 209 P HA 0.197 nan 4.420 nan 0.000 0.272 209 P C 0.043 177.370 177.300 0.044 0.000 1.230 209 P CA -0.120 63.011 63.100 0.052 0.000 0.788 209 P CB 0.064 31.786 31.700 0.036 0.000 0.949 210 Q N 0.356 120.177 119.800 0.034 0.000 2.624 210 Q HA 0.376 4.716 4.340 -0.000 0.000 0.256 210 Q C 0.468 176.481 176.000 0.021 0.000 1.119 210 Q CA 0.463 56.281 55.803 0.025 0.000 0.995 210 Q CB -1.074 nan 28.738 nan 0.000 1.318 210 Q HN 0.634 nan 8.270 nan 0.000 0.534 211 V N -0.190 119.733 119.914 0.014 0.000 2.555 211 V HA 0.573 4.692 4.120 -0.000 0.000 0.286 211 V C 0.415 176.516 176.094 0.011 0.000 1.044 211 V CA 0.245 62.551 62.300 0.011 0.000 1.026 211 V CB 0.178 nan 31.823 nan 0.000 0.981 211 V HN 1.586 nan 8.190 nan 0.000 0.480 212 N N 2.679 121.390 118.700 0.018 0.000 2.571 212 N HA 0.762 5.502 4.740 -0.000 0.000 0.286 212 N C -0.699 174.830 175.510 0.032 0.000 1.138 212 N CA 0.013 53.075 53.050 0.021 0.000 0.859 212 N CB 0.927 nan 38.487 nan 0.000 1.414 212 N HN 1.849 nan 8.380 nan 0.000 0.529 213 F N 0.422 120.400 119.950 0.046 0.000 2.410 213 F HA 0.788 5.315 4.527 -0.000 0.000 0.334 213 F C -1.543 174.286 175.800 0.048 0.000 1.134 213 F CA -2.340 55.701 58.000 0.069 0.000 1.227 213 F CB -0.533 nan 39.000 nan 0.000 1.194 213 F HN 0.541 nan 8.300 nan 0.000 0.571 214 P HA 0.001 nan 4.420 nan 0.000 0.261 214 P C 1.229 178.533 177.300 0.006 0.000 1.183 214 P CA 0.086 63.194 63.100 0.014 0.000 0.761 214 P CB 0.571 32.270 31.700 -0.002 0.000 0.785 215 M N 3.007 122.613 119.600 0.011 0.000 2.435 215 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 215 M C 1.631 177.931 176.300 -0.000 0.000 1.065 215 M CA 1.981 57.288 55.300 0.011 0.000 1.076 215 M CB -1.183 31.427 32.600 0.017 0.000 1.403 215 M HN 0.536 nan 8.290 nan 0.000 0.454 216 C N -0.286 119.008 119.300 -0.010 0.000 2.485 216 C HA 0.196 4.656 4.460 -0.000 0.000 0.278 216 C C 2.521 177.481 174.990 -0.052 0.000 1.356 216 C CA 1.781 60.787 59.018 -0.021 0.000 1.747 216 C CB -1.496 26.234 27.740 -0.017 0.000 2.001 216 C HN 0.670 nan 8.230 nan 0.000 0.501 217 T N 0.236 114.747 114.554 -0.073 0.000 2.770 217 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 217 T C 2.234 176.835 174.700 -0.166 0.000 1.039 217 T CA 3.026 65.032 62.100 -0.158 0.000 1.143 217 T CB -0.700 nan 68.868 nan 0.000 0.866 217 T HN 1.078 nan 8.240 nan 0.000 0.428 218 I N 1.359 121.888 120.570 -0.070 0.000 2.252 218 I HA 0.472 4.642 4.170 -0.000 0.000 0.245 218 I C 3.029 179.122 176.117 -0.039 0.000 1.102 218 I CA 2.162 63.444 61.300 -0.029 0.000 1.385 218 I CB -1.610 nan 38.000 nan 0.000 1.064 218 I HN 0.610 nan 8.210 nan 0.000 0.414 219 A N 0.244 123.053 122.820 -0.018 0.000 1.878 219 A HA 0.010 4.330 4.320 -0.000 0.000 0.213 219 A C 2.529 180.117 177.584 0.006 0.000 1.192 219 A CA 2.155 54.195 52.037 0.006 0.000 0.619 219 A CB -0.672 18.342 19.000 0.022 0.000 0.837 219 A HN 1.273 nan 8.150 nan 0.000 0.446 220 S N -2.413 113.280 115.700 -0.012 0.000 2.578 220 S HA 0.406 4.876 4.470 -0.000 0.000 0.228 220 S C 0.554 175.141 174.600 -0.022 0.000 1.022 220 S CA -0.151 58.056 58.200 0.011 0.000 0.967 220 S CB 0.034 63.245 63.200 0.019 0.000 0.914 220 S HN 0.302 nan 8.310 nan 0.000 0.515 221 M N 2.342 121.884 119.600 -0.097 0.000 3.062 221 M HA 0.384 4.864 4.480 -0.000 0.000 0.270 221 M C -2.438 173.698 176.300 -0.273 0.000 1.270 221 M CA -1.143 54.072 55.300 -0.143 0.000 0.702 221 M CB 1.458 33.988 32.600 -0.116 0.000 1.398 221 M HN 0.035 nan 8.290 nan 0.000 0.490 222 P HA 0.181 nan 4.420 nan 0.000 0.268 222 P C -0.076 177.031 177.300 -0.322 0.000 1.204 222 P CA 0.530 63.345 63.100 -0.475 0.000 0.768 222 P CB 0.525 nan 31.700 nan 0.000 0.842 223 R N 1.124 121.491 120.500 -0.221 0.000 2.646 223 R HA 0.326 4.666 4.340 -0.000 0.000 0.226 223 R C 0.350 176.712 176.300 0.102 0.000 0.928 223 R CA 0.247 56.310 56.100 -0.063 0.000 1.010 223 R CB 0.622 30.855 30.300 -0.112 0.000 1.516 223 R HN 0.398 nan 8.270 nan 0.000 0.621 224 L N -0.402 121.006 121.223 0.308 0.000 2.409 224 L HA 0.408 4.748 4.340 -0.000 0.000 0.255 224 L C -2.175 174.743 176.870 0.079 0.000 1.027 224 L CA -2.318 52.628 54.840 0.175 0.000 0.834 224 L CB 2.443 44.578 42.059 0.126 0.000 1.426 224 L HN -0.294 nan 8.230 nan 0.000 0.411 225 P HA -0.202 nan 4.420 nan 0.000 0.216 225 P C 0.751 178.016 177.300 -0.059 0.000 1.157 225 P CA 1.388 64.479 63.100 -0.016 0.000 0.880 225 P CB 0.302 31.991 31.700 -0.018 0.000 0.791 226 E N -1.769 118.343 120.200 -0.146 0.000 2.070 226 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 226 E C 2.072 178.559 176.600 -0.188 0.000 1.004 226 E CA 1.300 57.576 56.400 -0.205 0.000 0.805 226 E CB -1.107 28.403 29.700 -0.317 0.000 0.744 226 E HN 0.464 nan 8.360 nan 0.000 0.451 227 H N 0.072 119.117 119.070 -0.041 0.000 2.253 227 H HA -0.124 4.432 4.556 -0.000 0.000 0.296 227 H C 2.396 177.690 175.328 -0.056 0.000 1.067 227 H CA 1.620 57.635 56.048 -0.054 0.000 1.245 227 H CB -1.087 28.627 29.762 -0.081 0.000 1.364 227 H HN 0.263 nan 8.280 nan 0.000 0.494 228 C N 1.145 120.485 119.300 0.066 0.000 2.385 228 C HA -0.252 4.208 4.460 -0.000 0.000 0.275 228 C C 3.413 178.415 174.990 0.020 0.000 1.199 228 C CA 1.479 60.505 59.018 0.013 0.000 1.782 228 C CB -1.723 26.023 27.740 0.008 0.000 2.068 228 C HN 0.593 nan 8.230 nan 0.000 0.471 229 I N 0.441 121.015 120.570 0.007 0.000 2.194 229 I HA -0.215 3.954 4.170 -0.000 0.000 0.246 229 I C 2.542 178.670 176.117 0.019 0.000 1.093 229 I CA 2.614 63.915 61.300 0.001 0.000 1.355 229 I CB -1.072 nan 38.000 nan 0.000 1.046 229 I HN 0.439 nan 8.210 nan 0.000 0.413 230 E N 0.071 120.284 120.200 0.023 0.000 2.047 230 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 230 E C 2.423 179.060 176.600 0.061 0.000 0.987 230 E CA 1.911 58.333 56.400 0.037 0.000 0.799 230 E CB -1.066 28.658 29.700 0.039 0.000 0.752 230 E HN 0.920 nan 8.360 nan 0.000 0.449 231 Y N 1.145 121.481 120.300 0.060 0.000 2.132 231 Y HA -0.286 4.264 4.550 -0.000 0.000 0.280 231 Y C 2.747 178.716 175.900 0.115 0.000 1.193 231 Y CA 2.727 60.871 58.100 0.074 0.000 1.157 231 Y CB -1.451 nan 38.460 nan 0.000 0.966 231 Y HN 0.086 nan 8.280 nan 0.000 0.511 232 V N 0.155 120.141 119.914 0.119 0.000 2.216 232 V HA -0.096 4.024 4.120 -0.000 0.000 0.243 232 V C 2.446 178.697 176.094 0.261 0.000 1.044 232 V CA 4.391 66.809 62.300 0.196 0.000 0.995 232 V CB -1.712 nan 31.823 nan 0.000 0.633 232 V HN 0.748 nan 8.190 nan 0.000 0.446 233 R N -0.522 120.082 120.500 0.173 0.000 2.193 233 R HA 0.080 4.420 4.340 -0.000 0.000 0.229 233 R C 2.066 178.439 176.300 0.122 0.000 1.110 233 R CA 2.010 58.187 56.100 0.129 0.000 0.988 233 R CB -0.950 nan 30.300 nan 0.000 0.871 233 R HN 0.833 nan 8.270 nan 0.000 0.458 234 M N -1.215 118.455 119.600 0.117 0.000 2.567 234 M HA 0.287 4.767 4.480 -0.000 0.000 0.261 234 M C 1.375 177.748 176.300 0.121 0.000 1.180 234 M CA 0.978 56.337 55.300 0.099 0.000 1.143 234 M CB 0.518 33.158 32.600 0.067 0.000 1.319 234 M HN 0.311 nan 8.290 nan 0.000 0.490 235 L N -1.186 120.124 121.223 0.144 0.000 2.588 235 L HA 0.180 4.520 4.340 -0.000 0.000 0.194 235 L C 2.841 179.818 176.870 0.178 0.000 1.070 235 L CA 0.770 55.692 54.840 0.137 0.000 0.852 235 L CB -1.250 40.875 42.059 0.109 0.000 1.199 235 L HN 0.236 nan 8.230 nan 0.000 0.486 236 Q N 0.723 120.663 119.800 0.233 0.000 1.921 236 Q HA -0.316 4.024 4.340 -0.000 0.000 0.208 236 Q C 1.900 178.092 176.000 0.320 0.000 0.994 236 Q CA 2.293 58.278 55.803 0.303 0.000 0.857 236 Q CB -1.990 nan 28.738 nan 0.000 0.925 236 Q HN 0.643 nan 8.270 nan 0.000 0.421 237 W N 0.938 122.378 121.300 0.233 0.000 2.277 237 W HA -0.271 4.389 4.660 0.000 0.000 0.327 237 W C 0.446 176.973 176.519 0.013 0.000 1.284 237 W CA 3.769 61.168 57.345 0.089 0.000 1.277 237 W CB -1.371 28.140 29.460 0.085 0.000 1.141 237 W HN 0.417 nan 8.180 nan 0.000 0.482 238 P HA -0.228 nan 4.420 nan 0.000 0.213 238 P C 1.647 178.940 177.300 -0.012 0.000 1.170 238 P CA 4.047 67.220 63.100 0.122 0.000 0.898 238 P CB -0.733 nan 31.700 nan 0.000 0.787 239 K N -0.186 120.224 120.400 0.017 0.000 2.228 239 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 239 K C 1.722 178.287 176.600 -0.059 0.000 1.051 239 K CA 1.805 58.085 56.287 -0.013 0.000 0.960 239 K CB -0.861 nan 32.500 nan 0.000 0.743 239 K HN 0.563 nan 8.250 nan 0.000 0.458 240 E N 0.077 120.233 120.200 -0.073 0.000 2.465 240 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 240 E C 0.058 176.440 176.600 -0.364 0.000 1.053 240 E CA -0.105 56.222 56.400 -0.121 0.000 0.869 240 E CB 0.313 30.048 29.700 0.058 0.000 0.977 240 E HN 0.533 nan 8.360 nan 0.000 0.483 241 Q N 0.765 120.298 119.800 -0.446 0.000 2.300 241 Q HA -0.209 4.131 4.340 -0.000 0.000 0.352 241 Q C -1.881 173.658 176.000 -0.767 0.000 1.238 241 Q CA 0.141 55.581 55.803 -0.606 0.000 1.080 241 Q CB -0.927 27.603 28.738 -0.347 0.000 1.325 241 Q HN 0.179 nan 8.270 nan 0.000 0.423 242 P HA -0.235 nan 4.420 nan 0.000 0.216 242 P C -0.123 176.799 177.300 -0.631 0.000 0.860 242 P CA 1.542 64.050 63.100 -0.988 0.000 1.042 242 P CB 0.028 30.890 31.700 -1.395 0.000 0.716 243 F N -0.939 118.654 119.950 -0.595 0.000 2.385 243 F HA 0.568 5.095 4.527 -0.000 0.000 0.360 243 F C 1.042 176.734 175.800 -0.180 0.000 1.122 243 F CA 0.146 58.013 58.000 -0.222 0.000 1.090 243 F CB 0.751 39.789 39.000 0.063 0.000 1.150 243 F HN 0.259 nan 8.300 nan 0.000 0.472 244 G N 3.103 111.871 108.800 -0.053 0.000 2.719 244 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 244 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 244 G C 0.284 175.127 174.900 -0.096 0.000 1.201 244 G CA -0.602 44.477 45.100 -0.035 0.000 0.768 244 G HN 0.639 nan 8.290 nan 0.000 0.629 245 E N 0.876 121.035 120.200 -0.069 0.000 2.502 245 E HA 0.175 4.525 4.350 -0.000 0.000 0.194 245 E C 1.556 178.127 176.600 -0.048 0.000 1.062 245 E CA 1.011 57.367 56.400 -0.074 0.000 0.867 245 E CB 0.650 30.316 29.700 -0.057 0.000 0.888 245 E HN 1.547 nan 8.360 nan 0.000 0.510 246 G N 0.638 109.424 108.800 -0.024 0.000 3.193 246 G HA2 0.215 4.175 3.960 -0.000 0.000 0.183 246 G HA3 0.215 4.175 3.960 -0.000 0.000 0.183 246 G C 0.566 175.488 174.900 0.038 0.000 1.254 246 G CA 0.190 45.293 45.100 0.004 0.000 0.898 246 G HN 0.275 nan 8.290 nan 0.000 0.816 247 V N 1.801 121.742 119.914 0.044 0.000 2.409 247 V HA 0.642 4.762 4.120 -0.000 0.000 0.270 247 V C -1.543 174.665 176.094 0.190 0.000 1.019 247 V CA -0.469 61.882 62.300 0.084 0.000 1.066 247 V CB -0.033 nan 31.823 nan 0.000 1.021 247 V HN 0.226 nan 8.190 nan 0.000 0.476 248 P HA 0.627 nan 4.420 nan 0.000 0.288 248 P C -0.393 176.921 177.300 0.023 0.000 1.267 248 P CA -0.606 62.646 63.100 0.253 0.000 0.815 248 P CB 1.249 nan 31.700 nan 0.000 0.989 249 L N 2.625 123.647 121.223 -0.336 0.000 2.562 249 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 249 L C 0.646 177.248 176.870 -0.446 0.000 1.167 249 L CA 1.056 55.428 54.840 -0.780 0.000 0.917 249 L CB -0.468 40.475 42.059 -1.861 0.000 1.187 249 L HN 0.610 nan 8.230 nan 0.000 0.482 250 D N 3.118 123.358 120.400 -0.267 0.000 2.264 250 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 250 D C 1.167 177.378 176.300 -0.148 0.000 1.070 250 D CA -0.018 53.886 54.000 -0.160 0.000 0.912 250 D CB 1.174 nan 40.800 nan 0.000 1.193 250 D HN 0.832 nan 8.370 nan 0.000 0.427 251 G N -0.963 107.765 108.800 -0.119 0.000 2.442 251 G HA2 0.078 4.038 3.960 -0.000 0.000 0.219 251 G HA3 0.078 4.038 3.960 -0.000 0.000 0.219 251 G C 1.158 176.019 174.900 -0.064 0.000 1.141 251 G CA 1.598 46.638 45.100 -0.100 0.000 0.763 251 G HN 0.966 nan 8.290 nan 0.000 0.554 252 D N 0.312 120.687 120.400 -0.042 0.000 2.519 252 D HA 0.265 4.905 4.640 -0.000 0.000 0.238 252 D C 0.397 176.701 176.300 0.007 0.000 1.192 252 D CA 0.060 54.051 54.000 -0.015 0.000 0.835 252 D CB -0.231 nan 40.800 nan 0.000 0.975 252 D HN 0.207 nan 8.370 nan 0.000 0.490 253 D N -0.340 120.065 120.400 0.009 0.000 2.557 253 D HA 0.317 4.957 4.640 -0.000 0.000 0.236 253 D C -0.502 175.845 176.300 0.079 0.000 1.154 253 D CA -1.199 52.838 54.000 0.061 0.000 0.985 253 D CB 1.238 42.084 40.800 0.078 0.000 1.010 253 D HN 0.260 nan 8.370 nan 0.000 0.516 254 P HA -0.241 nan 4.420 nan 0.000 0.212 254 P C 1.430 178.763 177.300 0.054 0.000 1.174 254 P CA 1.676 64.830 63.100 0.090 0.000 0.934 254 P CB 0.048 nan 31.700 nan 0.000 0.791 255 E N -2.262 117.914 120.200 -0.040 0.000 2.136 255 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 255 E C 1.884 178.381 176.600 -0.171 0.000 1.019 255 E CA 1.582 57.886 56.400 -0.160 0.000 0.819 255 E CB -0.351 29.160 29.700 -0.316 0.000 0.739 255 E HN 0.549 nan 8.360 nan 0.000 0.458 256 H N -1.789 117.251 119.070 -0.049 0.000 2.535 256 H HA -0.003 4.553 4.556 -0.000 0.000 0.273 256 H C 2.051 177.419 175.328 0.066 0.000 0.983 256 H CA 0.925 56.953 56.048 -0.033 0.000 1.238 256 H CB -0.008 29.717 29.762 -0.061 0.000 1.412 256 H HN 0.300 nan 8.280 nan 0.000 0.562 257 I N 1.264 121.940 120.570 0.178 0.000 2.916 257 I HA -0.167 4.003 4.170 -0.000 0.000 0.267 257 I C 2.570 178.841 176.117 0.256 0.000 1.263 257 I CA 1.730 63.137 61.300 0.180 0.000 1.471 257 I CB -1.880 nan 38.000 nan 0.000 1.089 257 I HN 0.451 nan 8.210 nan 0.000 0.468 258 Q N -0.148 119.796 119.800 0.241 0.000 1.948 258 Q HA -0.321 4.019 4.340 -0.000 0.000 0.205 258 Q C 2.327 178.495 176.000 0.279 0.000 0.992 258 Q CA 2.002 57.940 55.803 0.225 0.000 0.849 258 Q CB -1.680 nan 28.738 nan 0.000 0.918 258 Q HN 0.986 nan 8.270 nan 0.000 0.421 259 W N 1.360 122.767 121.300 0.178 0.000 2.275 259 W HA -0.313 4.347 4.660 -0.000 0.000 0.321 259 W C 1.561 178.197 176.519 0.195 0.000 1.269 259 W CA 2.779 60.258 57.345 0.224 0.000 1.274 259 W CB -0.422 29.254 29.460 0.360 0.000 1.141 259 W HN 0.467 nan 8.180 nan 0.000 0.493 260 I N 0.875 121.656 120.570 0.352 0.000 2.091 260 I HA -0.290 3.880 4.170 -0.000 0.000 0.239 260 I C 3.126 179.267 176.117 0.040 0.000 1.061 260 I CA 2.520 63.927 61.300 0.179 0.000 1.317 260 I CB -2.514 35.573 38.000 0.146 0.000 1.031 260 I HN 0.081 nan 8.210 nan 0.000 0.401 261 F N 0.952 120.956 119.950 0.090 0.000 2.060 261 F HA -0.131 4.396 4.527 -0.000 0.000 0.295 261 F C 3.096 178.907 175.800 0.019 0.000 1.120 261 F CA 2.986 61.033 58.000 0.078 0.000 1.205 261 F CB -1.495 nan 39.000 nan 0.000 0.986 261 F HN 0.287 nan 8.300 nan 0.000 0.470 262 Q N 0.324 120.133 119.800 0.016 0.000 2.045 262 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 262 Q C 2.276 178.197 176.000 -0.132 0.000 0.991 262 Q CA 3.932 59.715 55.803 -0.034 0.000 0.851 262 Q CB -1.777 nan 28.738 nan 0.000 0.911 262 Q HN 1.022 nan 8.270 nan 0.000 0.418 263 K N 0.218 120.439 120.400 -0.298 0.000 2.148 263 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 263 K C 2.730 179.203 176.600 -0.212 0.000 1.050 263 K CA 1.968 58.006 56.287 -0.415 0.000 0.942 263 K CB -1.378 nan 32.500 nan 0.000 0.724 263 K HN 0.996 nan 8.250 nan 0.000 0.446 264 S N 1.492 117.110 115.700 -0.137 0.000 2.348 264 S HA -0.027 4.443 4.470 -0.000 0.000 0.221 264 S C 2.274 176.859 174.600 -0.025 0.000 1.033 264 S CA 1.601 59.769 58.200 -0.053 0.000 1.010 264 S CB -0.427 nan 63.200 nan 0.000 0.891 264 S HN 0.414 nan 8.310 nan 0.000 0.442 265 L N 0.727 121.938 121.223 -0.021 0.000 2.013 265 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 265 L C 2.673 179.541 176.870 -0.004 0.000 1.073 265 L CA 1.942 56.781 54.840 -0.002 0.000 0.753 265 L CB -0.597 41.463 42.059 0.001 0.000 0.890 265 L HN 0.582 nan 8.230 nan 0.000 0.432 266 E N 0.199 120.379 120.200 -0.034 0.000 2.097 266 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 266 E C 2.431 179.029 176.600 -0.003 0.000 1.000 266 E CA 1.436 57.815 56.400 -0.035 0.000 0.804 266 E CB 0.020 29.668 29.700 -0.087 0.000 0.740 266 E HN 0.278 nan 8.360 nan 0.000 0.454 267 R N -0.463 120.044 120.500 0.012 0.000 2.100 267 R HA 0.017 4.357 4.340 -0.000 0.000 0.220 267 R C 2.216 178.610 176.300 0.157 0.000 1.091 267 R CA 0.850 57.003 56.100 0.088 0.000 0.986 267 R CB -0.127 30.227 30.300 0.090 0.000 0.888 267 R HN 0.186 nan 8.270 nan 0.000 0.444 268 A N 0.081 122.959 122.820 0.097 0.000 1.978 268 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 268 A C 2.048 179.706 177.584 0.124 0.000 1.170 268 A CA 1.930 54.031 52.037 0.106 0.000 0.636 268 A CB -0.589 18.444 19.000 0.055 0.000 0.810 268 A HN 0.393 nan 8.150 nan 0.000 0.448 269 S N -1.205 114.543 115.700 0.081 0.000 2.515 269 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 269 S C 1.956 176.583 174.600 0.044 0.000 0.987 269 S CA 1.224 59.456 58.200 0.053 0.000 0.936 269 S CB -0.324 62.891 63.200 0.024 0.000 0.766 269 S HN 0.706 nan 8.310 nan 0.000 0.528 270 Q N -1.211 118.630 119.800 0.069 0.000 2.378 270 Q HA 0.014 4.354 4.340 -0.000 0.000 0.205 270 Q C 0.313 176.184 176.000 -0.214 0.000 0.954 270 Q CA 0.997 56.755 55.803 -0.076 0.000 0.901 270 Q CB 0.093 28.763 28.738 -0.112 0.000 0.981 270 Q HN 0.770 nan 8.270 nan 0.000 0.483 271 Y N -1.007 119.297 120.300 0.006 0.000 2.527 271 Y HA 0.339 4.889 4.550 -0.000 0.000 0.247 271 Y C -0.194 175.711 175.900 0.008 0.000 1.138 271 Y CA -0.203 57.901 58.100 0.007 0.000 1.228 271 Y CB 0.603 39.068 38.460 0.009 0.000 1.252 271 Y HN 0.102 nan 8.280 nan 0.000 0.531 272 N N 0.169 118.953 118.700 0.141 0.000 2.990 272 N HA -0.157 4.582 4.740 -0.000 0.000 0.247 272 N C -0.885 174.676 175.510 0.085 0.000 1.096 272 N CA 0.063 53.164 53.050 0.086 0.000 0.797 272 N CB -1.515 37.012 38.487 0.067 0.000 1.114 272 N HN 0.162 nan 8.380 nan 0.000 0.549 273 I N 1.873 122.502 120.570 0.099 0.000 2.301 273 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 273 I C 1.305 177.453 176.117 0.052 0.000 1.046 273 I CA -0.407 60.936 61.300 0.072 0.000 1.282 273 I CB 0.423 38.465 38.000 0.071 0.000 1.409 273 I HN 0.035 nan 8.210 nan 0.000 0.484 274 R N 4.024 124.548 120.500 0.040 0.000 3.064 274 R HA 0.137 4.477 4.340 -0.000 0.000 0.280 274 R C 0.593 176.908 176.300 0.025 0.000 1.182 274 R CA 0.037 56.155 56.100 0.030 0.000 1.155 274 R CB -0.176 30.139 30.300 0.025 0.000 1.112 274 R HN 0.827 nan 8.270 nan 0.000 0.564 275 G N 0.079 108.891 108.800 0.020 0.000 2.761 275 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.344 275 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.344 275 G C -0.525 174.383 174.900 0.014 0.000 0.127 275 G CA 0.082 45.192 45.100 0.016 0.000 1.225 275 G HN 0.242 nan 8.290 nan 0.000 0.515 276 V N 2.901 122.825 119.914 0.018 0.000 2.509 276 V HA 0.830 4.950 4.120 -0.000 0.000 0.289 276 V C 0.561 176.672 176.094 0.028 0.000 1.026 276 V CA 0.060 62.369 62.300 0.016 0.000 0.872 276 V CB 1.104 32.937 31.823 0.017 0.000 1.017 276 V HN 1.364 nan 8.190 nan 0.000 0.436 277 T N 0.585 115.156 114.554 0.029 0.000 2.942 277 T HA 0.565 4.915 4.350 -0.000 0.000 0.289 277 T C 0.378 175.128 174.700 0.083 0.000 1.044 277 T CA -0.626 61.510 62.100 0.061 0.000 1.023 277 T CB 0.888 nan 68.868 nan 0.000 1.123 277 T HN 0.507 nan 8.240 nan 0.000 0.512 278 Y N 0.676 120.976 120.300 -0.001 0.000 2.207 278 Y HA -0.145 4.404 4.550 -0.000 0.000 0.287 278 Y C 2.751 178.650 175.900 -0.002 0.000 1.156 278 Y CA 2.131 60.232 58.100 0.000 0.000 1.182 278 Y CB 0.088 38.550 38.460 0.003 0.000 0.979 278 Y HN 0.709 nan 8.280 nan 0.000 0.521 279 R N -0.252 120.241 120.500 -0.012 0.000 2.062 279 R HA -0.174 4.166 4.340 -0.000 0.000 0.231 279 R C 2.283 178.513 176.300 -0.117 0.000 1.136 279 R CA 1.638 57.685 56.100 -0.089 0.000 0.948 279 R CB -0.736 29.565 30.300 0.002 0.000 0.845 279 R HN 0.460 nan 8.270 nan 0.000 0.430 280 L N 1.042 122.226 121.223 -0.064 0.000 2.081 280 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 280 L C 1.798 178.614 176.870 -0.091 0.000 1.080 280 L CA 2.072 56.873 54.840 -0.064 0.000 0.754 280 L CB -0.786 41.250 42.059 -0.037 0.000 0.893 280 L HN 0.181 nan 8.230 nan 0.000 0.433 281 T N 0.242 114.729 114.554 -0.112 0.000 2.564 281 T HA -0.256 4.094 4.350 -0.000 0.000 0.259 281 T C 1.656 176.258 174.700 -0.163 0.000 1.087 281 T CA 1.819 63.846 62.100 -0.122 0.000 1.184 281 T CB -0.455 68.344 68.868 -0.115 0.000 0.864 281 T HN 0.705 nan 8.240 nan 0.000 0.403 282 Q N 1.028 120.661 119.800 -0.277 0.000 2.325 282 Q HA -0.093 4.247 4.340 -0.000 0.000 0.211 282 Q C 2.356 178.260 176.000 -0.160 0.000 0.988 282 Q CA 1.693 57.346 55.803 -0.251 0.000 0.887 282 Q CB -0.841 27.672 28.738 -0.374 0.000 0.915 282 Q HN 0.546 nan 8.270 nan 0.000 0.440 283 G N 1.108 109.824 108.800 -0.140 0.000 2.402 283 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 283 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 283 G C 1.480 176.332 174.900 -0.080 0.000 1.162 283 G CA 0.916 45.958 45.100 -0.097 0.000 0.777 283 G HN 0.259 nan 8.290 nan 0.000 0.539 284 V N 0.550 120.416 119.914 -0.081 0.000 2.283 284 V HA -0.141 3.979 4.120 -0.000 0.000 0.243 284 V C 2.975 179.032 176.094 -0.062 0.000 1.039 284 V CA 1.360 63.621 62.300 -0.065 0.000 1.016 284 V CB -0.623 31.164 31.823 -0.061 0.000 0.650 284 V HN 0.222 nan 8.190 nan 0.000 0.449 285 V N 0.571 120.442 119.914 -0.072 0.000 2.219 285 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 285 V C 2.896 178.945 176.094 -0.076 0.000 1.053 285 V CA 3.017 65.271 62.300 -0.077 0.000 1.009 285 V CB -1.188 30.577 31.823 -0.097 0.000 0.636 285 V HN 0.649 nan 8.190 nan 0.000 0.445 286 K N -1.023 119.328 120.400 -0.081 0.000 2.432 286 K HA -0.023 4.297 4.320 -0.000 0.000 0.196 286 K C 1.203 177.771 176.600 -0.054 0.000 1.038 286 K CA 0.617 56.863 56.287 -0.068 0.000 0.986 286 K CB -0.336 nan 32.500 nan 0.000 0.782 286 K HN 0.403 nan 8.250 nan 0.000 0.485 287 R N -2.172 118.295 120.500 -0.055 0.000 3.264 287 R HA -0.158 4.182 4.340 -0.000 0.000 0.251 287 R C 0.246 176.523 176.300 -0.039 0.000 0.971 287 R CA 0.810 56.884 56.100 -0.043 0.000 0.658 287 R CB -3.304 26.977 30.300 -0.033 0.000 1.095 287 R HN 0.814 nan 8.270 nan 0.000 0.443 288 I N 0.973 121.514 120.570 -0.047 0.000 2.662 288 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 288 I C 1.361 177.455 176.117 -0.037 0.000 1.161 288 I CA 0.400 61.675 61.300 -0.043 0.000 1.415 288 I CB -0.011 37.959 38.000 -0.050 0.000 1.385 288 I HN 0.278 nan 8.210 nan 0.000 0.552 289 I N 7.526 128.077 120.570 -0.032 0.000 2.321 289 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 289 I C -1.770 174.320 176.117 -0.045 0.000 0.998 289 I CA -1.718 59.563 61.300 -0.031 0.000 1.227 289 I CB 1.289 39.279 38.000 -0.018 0.000 1.368 289 I HN 0.611 nan 8.210 nan 0.000 0.466 290 P HA 0.233 nan 4.420 nan 0.000 0.265 290 P C -0.885 176.344 177.300 -0.118 0.000 1.187 290 P CA 0.001 63.048 63.100 -0.089 0.000 0.766 290 P CB 0.600 32.239 31.700 -0.102 0.000 0.820 291 A N 1.577 124.318 122.820 -0.131 0.000 2.589 291 A HA 0.659 4.979 4.320 -0.000 0.000 0.296 291 A C -0.913 176.587 177.584 -0.140 0.000 1.062 291 A CA -0.485 51.468 52.037 -0.140 0.000 0.686 291 A CB 1.260 20.213 19.000 -0.079 0.000 1.282 291 A HN 0.420 nan 8.150 nan 0.000 0.404 292 V N -1.556 118.269 119.914 -0.148 0.000 3.130 292 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 292 V C 1.042 177.107 176.094 -0.047 0.000 1.158 292 V CA -0.065 62.182 62.300 -0.088 0.000 1.029 292 V CB 0.991 32.762 31.823 -0.087 0.000 1.057 292 V HN 2.075 nan 8.190 nan 0.000 0.436 293 A N 1.491 124.298 122.820 -0.021 0.000 1.865 293 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 293 A C 2.392 179.949 177.584 -0.043 0.000 1.191 293 A CA 2.952 54.970 52.037 -0.032 0.000 0.623 293 A CB -1.266 17.712 19.000 -0.038 0.000 0.826 293 A HN 1.792 nan 8.150 nan 0.000 0.444 294 S N -0.314 115.381 115.700 -0.008 0.000 2.378 294 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 294 S C 1.874 176.450 174.600 -0.040 0.000 1.052 294 S CA 2.383 60.582 58.200 -0.002 0.000 1.084 294 S CB -1.651 61.604 63.200 0.091 0.000 0.950 294 S HN 0.551 nan 8.310 nan 0.000 0.440 295 T N 2.919 117.476 114.554 0.004 0.000 2.708 295 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 295 T C 1.838 176.459 174.700 -0.132 0.000 1.037 295 T CA 1.404 63.473 62.100 -0.053 0.000 1.146 295 T CB -0.664 68.227 68.868 0.039 0.000 0.865 295 T HN 0.431 nan 8.240 nan 0.000 0.435 296 N N 1.566 120.212 118.700 -0.089 0.000 2.149 296 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 296 N C 2.119 177.561 175.510 -0.113 0.000 1.019 296 N CA 1.377 54.375 53.050 -0.087 0.000 0.857 296 N CB -0.462 37.992 38.487 -0.054 0.000 0.997 296 N HN 0.456 nan 8.380 nan 0.000 0.426 297 A N 0.670 123.413 122.820 -0.129 0.000 1.969 297 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 297 A C 2.538 180.008 177.584 -0.190 0.000 1.169 297 A CA 0.954 52.901 52.037 -0.151 0.000 0.635 297 A CB -0.520 18.378 19.000 -0.169 0.000 0.810 297 A HN 0.097 nan 8.150 nan 0.000 0.445 298 V N -0.006 119.750 119.914 -0.264 0.000 2.244 298 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 298 V C 2.383 178.287 176.094 -0.316 0.000 1.042 298 V CA 2.166 64.234 62.300 -0.386 0.000 1.006 298 V CB -0.722 30.626 31.823 -0.791 0.000 0.641 298 V HN 0.540 nan 8.190 nan 0.000 0.446 299 I N 0.903 121.307 120.570 -0.278 0.000 2.286 299 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 299 I C 2.560 178.595 176.117 -0.137 0.000 1.115 299 I CA 1.740 62.931 61.300 -0.182 0.000 1.392 299 I CB -0.745 37.179 38.000 -0.126 0.000 1.065 299 I HN 0.223 nan 8.210 nan 0.000 0.418 300 A N 0.352 123.098 122.820 -0.124 0.000 1.972 300 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 300 A C 2.517 180.042 177.584 -0.098 0.000 1.169 300 A CA 1.698 53.678 52.037 -0.095 0.000 0.635 300 A CB -0.887 18.068 19.000 -0.074 0.000 0.810 300 A HN 0.409 nan 8.150 nan 0.000 0.446 301 A N -0.549 122.198 122.820 -0.120 0.000 1.898 301 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 301 A C 2.197 179.717 177.584 -0.107 0.000 1.181 301 A CA 1.630 53.599 52.037 -0.115 0.000 0.620 301 A CB -0.878 18.041 19.000 -0.135 0.000 0.819 301 A HN 0.357 nan 8.150 nan 0.000 0.442 302 V N -0.698 119.146 119.914 -0.117 0.000 2.343 302 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 302 V C 2.662 178.708 176.094 -0.080 0.000 1.051 302 V CA 2.058 64.299 62.300 -0.099 0.000 1.036 302 V CB -1.091 30.671 31.823 -0.102 0.000 0.654 302 V HN 0.717 nan 8.190 nan 0.000 0.451 303 C N 0.080 119.329 119.300 -0.085 0.000 2.432 303 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 303 C C 3.113 178.070 174.990 -0.056 0.000 1.249 303 C CA 0.748 59.722 59.018 -0.074 0.000 1.725 303 C CB -1.337 26.353 27.740 -0.083 0.000 2.028 303 C HN 0.633 nan 8.230 nan 0.000 0.477 304 A N 0.315 123.100 122.820 -0.059 0.000 1.883 304 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 304 A C 2.179 179.781 177.584 0.029 0.000 1.186 304 A CA 2.678 54.693 52.037 -0.037 0.000 0.624 304 A CB -1.234 17.742 19.000 -0.039 0.000 0.822 304 A HN 0.580 nan 8.150 nan 0.000 0.444 305 T N -0.089 114.461 114.554 -0.007 0.000 2.746 305 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 305 T C 1.808 176.568 174.700 0.101 0.000 1.039 305 T CA 1.532 63.635 62.100 0.005 0.000 1.142 305 T CB -0.228 68.592 68.868 -0.080 0.000 0.866 305 T HN 0.465 nan 8.240 nan 0.000 0.444 306 E N 0.743 120.975 120.200 0.053 0.000 2.106 306 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 306 E C 2.493 179.157 176.600 0.106 0.000 0.984 306 E CA 0.531 56.973 56.400 0.070 0.000 0.806 306 E CB -0.579 29.129 29.700 0.014 0.000 0.750 306 E HN 0.337 nan 8.360 nan 0.000 0.458 307 V N 1.078 121.039 119.914 0.078 0.000 2.343 307 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 307 V C 2.161 178.397 176.094 0.236 0.000 1.051 307 V CA 1.718 64.053 62.300 0.057 0.000 1.036 307 V CB -0.623 31.127 31.823 -0.121 0.000 0.654 307 V HN 0.159 nan 8.190 nan 0.000 0.451 308 F N 0.942 121.008 119.950 0.193 0.000 2.146 308 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 308 F C 2.388 178.307 175.800 0.197 0.000 1.096 308 F CA 1.753 59.933 58.000 0.300 0.000 1.275 308 F CB -0.124 38.996 39.000 0.200 0.000 1.008 308 F HN -0.011 nan 8.300 nan 0.000 0.480 309 K N 0.414 121.050 120.400 0.394 0.000 2.057 309 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 309 K C 1.997 178.688 176.600 0.153 0.000 1.049 309 K CA 2.003 58.469 56.287 0.299 0.000 0.931 309 K CB -0.328 32.339 32.500 0.278 0.000 0.714 309 K HN 0.346 nan 8.250 nan 0.000 0.440 310 I N 0.759 121.410 120.570 0.134 0.000 2.394 310 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 310 I C 2.408 178.571 176.117 0.076 0.000 1.136 310 I CA 0.812 62.170 61.300 0.096 0.000 1.425 310 I CB -0.270 37.786 38.000 0.093 0.000 1.079 310 I HN 0.152 nan 8.210 nan 0.000 0.425 311 A N 0.885 123.760 122.820 0.091 0.000 1.854 311 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 311 A C 2.423 180.048 177.584 0.067 0.000 1.192 311 A CA 2.118 54.235 52.037 0.133 0.000 0.611 311 A CB -1.071 18.034 19.000 0.175 0.000 0.832 311 A HN 0.458 nan 8.150 nan 0.000 0.442 312 T N -4.786 109.667 114.554 -0.168 0.000 3.067 312 T HA 0.135 4.485 4.350 -0.000 0.000 0.261 312 T C 0.861 175.496 174.700 -0.109 0.000 1.110 312 T CA 1.138 63.126 62.100 -0.185 0.000 1.113 312 T CB -0.089 68.526 68.868 -0.422 0.000 0.917 312 T HN 0.766 nan 8.240 nan 0.000 0.499 313 S N -0.238 115.409 115.700 -0.088 0.000 3.561 313 S HA -0.230 4.240 4.470 -0.000 0.000 0.318 313 S C 1.371 175.946 174.600 -0.042 0.000 1.181 313 S CA 0.629 58.729 58.200 -0.166 0.000 0.916 313 S CB -1.818 61.201 63.200 -0.302 0.000 0.966 313 S HN 1.061 nan 8.310 nan 0.000 0.550 314 A N -0.421 122.476 122.820 0.129 0.000 1.828 314 A HA 0.245 4.565 4.320 -0.000 0.000 0.215 314 A C 0.807 178.449 177.584 0.096 0.000 1.203 314 A CA 1.590 53.778 52.037 0.252 0.000 0.614 314 A CB -0.329 18.976 19.000 0.507 0.000 0.844 314 A HN 0.699 nan 8.150 nan 0.000 0.445 315 Y N -1.741 118.696 120.300 0.229 0.000 2.679 315 Y HA 0.611 5.161 4.550 -0.000 0.000 0.331 315 Y C 0.276 176.328 175.900 0.253 0.000 1.183 315 Y CA -1.015 57.207 58.100 0.204 0.000 1.290 315 Y CB 0.526 39.081 38.460 0.158 0.000 1.489 315 Y HN 0.127 nan 8.280 nan 0.000 0.583 316 I N 2.888 123.659 120.570 0.335 0.000 2.371 316 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 316 I C -2.290 173.935 176.117 0.180 0.000 1.028 316 I CA -1.810 59.608 61.300 0.196 0.000 1.345 316 I CB 0.732 38.765 38.000 0.055 0.000 1.407 316 I HN 0.249 nan 8.210 nan 0.000 0.501 317 P HA -0.018 nan 4.420 nan 0.000 0.268 317 P C -0.435 176.899 177.300 0.056 0.000 1.208 317 P CA -0.473 62.693 63.100 0.109 0.000 0.777 317 P CB 0.384 32.144 31.700 0.101 0.000 0.875 318 L N 2.634 123.873 121.223 0.026 0.000 2.593 318 L HA -0.081 4.259 4.340 -0.000 0.000 0.287 318 L C 1.404 178.265 176.870 -0.016 0.000 1.243 318 L CA 0.662 55.494 54.840 -0.013 0.000 0.890 318 L CB -0.587 41.447 42.059 -0.042 0.000 1.134 318 L HN 0.346 nan 8.230 nan 0.000 0.502 319 N N 3.140 121.823 118.700 -0.028 0.000 2.002 319 N HA -0.239 4.501 4.740 -0.000 0.000 0.199 319 N C 0.819 176.314 175.510 -0.024 0.000 1.067 319 N CA 2.488 55.527 53.050 -0.019 0.000 0.870 319 N CB 0.003 38.476 38.487 -0.024 0.000 1.073 319 N HN 1.022 nan 8.380 nan 0.000 0.432 320 N N -3.194 115.471 118.700 -0.058 0.000 1.863 320 N HA -0.002 4.738 4.740 -0.000 0.000 0.226 320 N C -1.071 174.384 175.510 -0.091 0.000 1.421 320 N CA -0.312 52.708 53.050 -0.050 0.000 0.746 320 N CB 0.160 38.650 38.487 0.005 0.000 1.059 320 N HN 0.292 nan 8.380 nan 0.000 0.518 321 Y N 0.766 120.834 120.300 -0.388 0.000 2.298 321 Y HA 0.486 5.036 4.550 -0.000 0.000 0.322 321 Y C -1.757 173.821 175.900 -0.537 0.000 1.138 321 Y CA -0.967 56.799 58.100 -0.557 0.000 1.127 321 Y CB 1.196 39.012 38.460 -1.072 0.000 1.178 321 Y HN 0.146 nan 8.280 nan 0.000 0.428 322 L N 6.202 127.289 121.223 -0.227 0.000 2.325 322 L HA 0.895 5.235 4.340 -0.000 0.000 0.278 322 L C -1.569 175.350 176.870 0.081 0.000 1.023 322 L CA -0.774 54.036 54.840 -0.051 0.000 0.811 322 L CB 1.441 43.464 42.059 -0.059 0.000 1.249 322 L HN 0.453 nan 8.230 nan 0.000 0.431 323 V N 4.441 124.513 119.914 0.263 0.000 2.604 323 V HA 0.459 4.579 4.120 -0.000 0.000 0.305 323 V C -1.030 175.234 176.094 0.282 0.000 1.043 323 V CA -0.479 62.023 62.300 0.337 0.000 0.888 323 V CB 1.827 33.960 31.823 0.517 0.000 0.995 323 V HN 0.606 nan 8.190 nan 0.000 0.429 324 F N 5.054 125.021 119.950 0.028 0.000 2.520 324 F HA 0.690 5.217 4.527 0.000 0.000 0.322 324 F C -0.445 175.233 175.800 -0.203 0.000 1.103 324 F CA -0.319 57.627 58.000 -0.090 0.000 0.926 324 F CB 1.676 40.643 39.000 -0.055 0.000 1.154 324 F HN 0.466 nan 8.300 nan 0.000 0.453 325 N N 4.450 122.392 118.700 -1.262 0.000 2.430 325 N HA 0.180 4.920 4.740 -0.000 0.000 0.290 325 N C -1.112 173.727 175.510 -1.119 0.000 1.063 325 N CA -0.234 52.214 53.050 -1.005 0.000 0.883 325 N CB 1.716 39.590 38.487 -1.022 0.000 1.465 325 N HN 0.771 nan 8.380 nan 0.000 0.493 326 D N 2.714 122.759 120.400 -0.592 0.000 2.395 326 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 326 D C 1.451 177.598 176.300 -0.255 0.000 1.110 326 D CA 0.211 53.994 54.000 -0.361 0.000 0.835 326 D CB 0.876 41.701 40.800 0.042 0.000 0.965 326 D HN 0.287 nan 8.370 nan 0.000 0.505 327 V N 0.179 119.989 119.914 -0.173 0.000 2.231 327 V HA -0.099 4.021 4.120 -0.000 0.000 0.240 327 V C 0.990 177.016 176.094 -0.113 0.000 1.039 327 V CA 1.145 63.369 62.300 -0.126 0.000 0.998 327 V CB -0.068 31.747 31.823 -0.013 0.000 0.639 327 V HN 0.133 nan 8.190 nan 0.000 0.451 328 D N -0.495 119.873 120.400 -0.055 0.000 2.412 328 D HA 0.445 5.085 4.640 -0.000 0.000 0.224 328 D C 0.536 176.827 176.300 -0.015 0.000 1.093 328 D CA 1.007 54.992 54.000 -0.025 0.000 0.850 328 D CB 0.570 41.377 40.800 0.013 0.000 1.046 328 D HN 0.445 nan 8.370 nan 0.000 0.507 329 G N 2.750 111.524 108.800 -0.043 0.000 2.566 329 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.280 329 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.280 329 G C -0.847 174.016 174.900 -0.063 0.000 1.225 329 G CA 0.253 45.335 45.100 -0.029 0.000 0.966 329 G HN 0.757 nan 8.290 nan 0.000 0.560 330 L N -0.014 121.193 121.223 -0.027 0.000 2.493 330 L HA 0.812 5.152 4.340 -0.000 0.000 0.265 330 L C -0.853 176.014 176.870 -0.006 0.000 0.954 330 L CA -0.612 54.158 54.840 -0.116 0.000 0.844 330 L CB 1.961 43.990 42.059 -0.049 0.000 1.302 330 L HN 1.711 nan 8.230 nan 0.000 0.405 331 Y N 0.991 121.149 120.300 -0.238 0.000 2.604 331 Y HA 0.801 5.351 4.550 0.000 0.000 0.331 331 Y C -1.270 174.584 175.900 -0.076 0.000 1.158 331 Y CA -0.559 57.476 58.100 -0.108 0.000 1.056 331 Y CB 1.217 39.638 38.460 -0.064 0.000 1.330 331 Y HN 0.676 nan 8.280 nan 0.000 0.457 332 T N 0.303 115.034 114.554 0.297 0.000 2.893 332 T HA 0.678 5.028 4.350 -0.000 0.000 0.291 332 T C -1.909 173.045 174.700 0.424 0.000 1.028 332 T CA -0.685 61.598 62.100 0.306 0.000 0.995 332 T CB 2.154 71.174 68.868 0.254 0.000 1.051 332 T HN 1.098 nan 8.240 nan 0.000 0.470 333 Y N 0.630 121.092 120.300 0.271 0.000 2.433 333 Y HA 0.594 5.143 4.550 -0.000 0.000 0.337 333 Y C -1.264 174.768 175.900 0.220 0.000 1.026 333 Y CA -0.567 57.674 58.100 0.236 0.000 1.037 333 Y CB 2.211 40.832 38.460 0.269 0.000 1.245 333 Y HN 0.882 nan 8.280 nan 0.000 0.443 334 T N 8.085 122.346 114.554 -0.488 0.000 2.786 334 T HA 0.547 4.897 4.350 -0.000 0.000 0.283 334 T C -1.243 173.115 174.700 -0.569 0.000 0.992 334 T CA -0.351 61.501 62.100 -0.413 0.000 0.954 334 T CB 0.024 68.770 68.868 -0.202 0.000 0.934 334 T HN 0.478 nan 8.240 nan 0.000 0.440 335 F N 0.519 120.218 119.950 -0.417 0.000 2.577 335 F HA 0.748 5.275 4.527 -0.000 0.000 0.318 335 F C -0.192 175.573 175.800 -0.059 0.000 1.065 335 F CA -1.601 56.245 58.000 -0.257 0.000 0.929 335 F CB 1.308 40.234 39.000 -0.124 0.000 1.237 335 F HN 0.429 nan 8.300 nan 0.000 0.468 336 E N 2.209 122.543 120.200 0.224 0.000 2.130 336 E HA 0.569 4.919 4.350 -0.000 0.000 0.284 336 E C -0.699 176.066 176.600 0.275 0.000 1.018 336 E CA -0.854 55.631 56.400 0.142 0.000 0.817 336 E CB 1.122 30.876 29.700 0.090 0.000 1.078 336 E HN 0.986 nan 8.360 nan 0.000 0.396 337 A N 4.926 127.875 122.820 0.214 0.000 2.450 337 A HA 0.099 4.419 4.320 -0.000 0.000 0.255 337 A C -0.026 177.647 177.584 0.149 0.000 1.096 337 A CA -0.145 52.044 52.037 0.254 0.000 0.778 337 A CB 0.304 19.433 19.000 0.216 0.000 1.031 337 A HN 0.784 nan 8.150 nan 0.000 0.494 338 E N 1.130 121.403 120.200 0.121 0.000 2.316 338 E HA 0.128 4.478 4.350 -0.000 0.000 0.275 338 E C 0.150 176.791 176.600 0.069 0.000 1.029 338 E CA -0.304 56.142 56.400 0.077 0.000 0.871 338 E CB 0.793 30.524 29.700 0.051 0.000 1.022 338 E HN 0.579 nan 8.360 nan 0.000 0.418 339 R N 3.995 124.531 120.500 0.060 0.000 2.248 339 R HA 0.045 4.385 4.340 -0.000 0.000 0.337 339 R C -0.548 175.777 176.300 0.042 0.000 1.085 339 R CA -0.252 55.880 56.100 0.054 0.000 0.934 339 R CB 0.179 30.509 30.300 0.051 0.000 1.034 339 R HN 0.325 nan 8.270 nan 0.000 0.465 340 K N 3.462 123.887 120.400 0.042 0.000 2.378 340 K HA 0.007 4.327 4.320 -0.000 0.000 0.288 340 K C 1.247 177.863 176.600 0.027 0.000 1.057 340 K CA 0.470 56.777 56.287 0.032 0.000 0.971 340 K CB 1.128 33.648 32.500 0.033 0.000 0.975 340 K HN 0.728 nan 8.250 nan 0.000 0.475 341 E N 3.239 123.451 120.200 0.021 0.000 2.265 341 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 341 E C 1.064 177.671 176.600 0.011 0.000 0.996 341 E CA 1.280 57.688 56.400 0.013 0.000 0.832 341 E CB -0.462 29.243 29.700 0.008 0.000 0.756 341 E HN 0.542 nan 8.360 nan 0.000 0.491 342 N N -0.455 118.255 118.700 0.017 0.000 2.412 342 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 342 N C 0.631 176.153 175.510 0.021 0.000 1.101 342 N CA 0.348 53.410 53.050 0.019 0.000 0.881 342 N CB -0.649 37.854 38.487 0.028 0.000 0.969 342 N HN 0.474 nan 8.380 nan 0.000 0.459 343 C N 3.826 123.139 119.300 0.022 0.000 1.849 343 C HA -0.068 4.392 4.460 -0.000 0.000 0.424 343 C C -0.797 174.203 174.990 0.017 0.000 1.528 343 C CA -1.066 57.966 59.018 0.023 0.000 1.490 343 C CB -0.242 27.515 27.740 0.028 0.000 2.760 343 C HN 0.290 nan 8.230 nan 0.000 0.603 344 P HA -0.088 nan 4.420 nan 0.000 0.227 344 P C 0.915 178.216 177.300 0.001 0.000 1.145 344 P CA 2.101 65.205 63.100 0.007 0.000 0.769 344 P CB 0.172 31.870 31.700 -0.002 0.000 0.769 345 A N -1.008 121.814 122.820 0.004 0.000 2.080 345 A HA -0.001 4.319 4.320 -0.000 0.000 0.211 345 A C 2.045 179.636 177.584 0.012 0.000 1.708 345 A CA 0.775 52.810 52.037 -0.003 0.000 0.825 345 A CB -0.888 18.107 19.000 -0.009 0.000 1.261 345 A HN 0.339 nan 8.150 nan 0.000 0.573 346 C N 1.060 120.375 119.300 0.025 0.000 2.626 346 C HA 0.418 4.878 4.460 -0.000 0.000 0.266 346 C C 1.223 176.241 174.990 0.047 0.000 1.317 346 C CA -0.134 58.913 59.018 0.050 0.000 1.716 346 C CB -1.968 25.805 27.740 0.056 0.000 1.819 346 C HN 0.480 nan 8.230 nan 0.000 0.578 347 S N 0.621 116.332 115.700 0.018 0.000 2.499 347 S HA 0.305 4.775 4.470 -0.000 0.000 0.275 347 S C 0.386 174.966 174.600 -0.033 0.000 1.257 347 S CA -0.254 57.940 58.200 -0.010 0.000 1.050 347 S CB 0.779 63.975 63.200 -0.005 0.000 0.937 347 S HN 0.650 nan 8.310 nan 0.000 0.490 348 Q N 1.199 120.940 119.800 -0.098 0.000 2.515 348 Q HA 0.094 4.434 4.340 -0.000 0.000 0.212 348 Q C 0.477 176.427 176.000 -0.084 0.000 0.970 348 Q CA 0.721 56.441 55.803 -0.137 0.000 0.941 348 Q CB -0.454 28.096 28.738 -0.314 0.000 0.998 348 Q HN 0.841 nan 8.270 nan 0.000 0.518 349 L N 1.202 122.392 121.223 -0.055 0.000 2.297 349 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 349 L C -2.327 174.534 176.870 -0.014 0.000 1.040 349 L CA -2.132 52.687 54.840 -0.035 0.000 0.867 349 L CB -0.377 41.662 42.059 -0.032 0.000 1.244 349 L HN -0.113 nan 8.230 nan 0.000 0.433 350 P HA 0.323 nan 4.420 nan 0.000 0.257 350 P C 0.654 177.961 177.300 0.011 0.000 1.162 350 P CA 1.279 64.381 63.100 0.004 0.000 0.762 350 P CB 0.187 31.890 31.700 0.005 0.000 0.753 351 Q N 3.121 122.934 119.800 0.022 0.000 2.492 351 Q HA -0.148 4.192 4.340 -0.000 0.000 0.366 351 Q C 0.353 176.372 176.000 0.031 0.000 1.172 351 Q CA 0.792 56.615 55.803 0.034 0.000 1.089 351 Q CB -0.479 28.294 28.738 0.059 0.000 1.174 351 Q HN 0.432 nan 8.270 nan 0.000 0.421 352 N N 1.328 120.043 118.700 0.026 0.000 2.439 352 N HA 0.419 5.159 4.740 -0.000 0.000 0.249 352 N C -0.351 175.167 175.510 0.013 0.000 1.003 352 N CA -0.541 52.518 53.050 0.015 0.000 0.942 352 N CB 0.597 39.088 38.487 0.007 0.000 1.115 352 N HN 0.664 nan 8.380 nan 0.000 0.505 353 I N 0.172 120.746 120.570 0.007 0.000 3.381 353 I HA 0.006 4.176 4.170 -0.000 0.000 0.275 353 I C 1.434 177.527 176.117 -0.039 0.000 1.252 353 I CA 0.026 61.319 61.300 -0.011 0.000 1.292 353 I CB 0.217 38.215 38.000 -0.005 0.000 1.396 353 I HN 0.334 nan 8.210 nan 0.000 0.637 362 Q N -0.167 119.652 119.800 0.032 0.000 2.171 362 Q HA 0.209 4.549 4.340 -0.000 0.000 0.218 362 Q C 1.198 177.232 176.000 0.058 0.000 0.822 362 Q CA 0.359 56.186 55.803 0.040 0.000 0.987 362 Q CB 0.743 29.501 28.738 0.032 0.000 1.144 362 Q HN 0.403 nan 8.270 nan 0.000 0.494 363 E N -1.280 118.955 120.200 0.058 0.000 2.389 363 E HA 0.084 4.434 4.350 -0.000 0.000 0.199 363 E C 1.671 178.355 176.600 0.139 0.000 0.978 363 E CA 0.687 57.135 56.400 0.080 0.000 0.912 363 E CB 0.608 30.317 29.700 0.015 0.000 0.907 363 E HN 0.303 nan 8.360 nan 0.000 0.494 364 V N 0.738 120.709 119.914 0.095 0.000 2.535 364 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 364 V C 1.997 178.141 176.094 0.083 0.000 1.045 364 V CA 1.368 63.726 62.300 0.096 0.000 1.058 364 V CB -0.152 nan 31.823 nan 0.000 0.689 364 V HN 0.074 nan 8.190 nan 0.000 0.461 365 L N -0.565 120.698 121.223 0.066 0.000 2.200 365 L HA 0.154 4.494 4.340 -0.000 0.000 0.200 365 L C 1.954 178.854 176.870 0.050 0.000 1.072 365 L CA 2.019 56.888 54.840 0.048 0.000 0.787 365 L CB -0.186 41.895 42.059 0.037 0.000 0.957 365 L HN 0.426 nan 8.230 nan 0.000 0.459 366 D N -1.727 118.715 120.400 0.070 0.000 2.149 366 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 366 D C 1.752 178.116 176.300 0.106 0.000 0.972 366 D CA 1.274 55.318 54.000 0.073 0.000 0.835 366 D CB -0.118 40.726 40.800 0.072 0.000 0.966 366 D HN 0.397 nan 8.370 nan 0.000 0.476 367 Y N 1.208 121.515 120.300 0.012 0.000 2.130 367 Y HA -0.025 4.525 4.550 -0.000 0.000 0.287 367 Y C 1.802 177.710 175.900 0.014 0.000 1.124 367 Y CA 1.240 59.348 58.100 0.012 0.000 1.118 367 Y CB -0.508 37.958 38.460 0.010 0.000 0.994 367 Y HN -0.102 nan 8.280 nan 0.000 0.497 368 L N -0.680 120.482 121.223 -0.102 0.000 2.187 368 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 368 L C 2.002 178.787 176.870 -0.142 0.000 1.100 368 L CA 1.763 56.491 54.840 -0.186 0.000 0.765 368 L CB -0.722 41.317 42.059 -0.034 0.000 0.904 368 L HN 0.285 nan 8.230 nan 0.000 0.437 369 T N -1.580 112.929 114.554 -0.074 0.000 3.021 369 T HA 0.043 4.393 4.350 -0.000 0.000 0.245 369 T C 1.571 176.243 174.700 -0.045 0.000 1.028 369 T CA 0.500 62.574 62.100 -0.044 0.000 1.139 369 T CB 0.058 68.922 68.868 -0.007 0.000 0.884 369 T HN 0.257 nan 8.240 nan 0.000 0.457 370 N N 1.221 119.901 118.700 -0.033 0.000 2.373 370 N HA 0.145 4.885 4.740 -0.000 0.000 0.181 370 N C 0.793 176.285 175.510 -0.030 0.000 1.082 370 N CA 0.075 53.117 53.050 -0.013 0.000 0.885 370 N CB 0.170 38.670 38.487 0.023 0.000 0.977 370 N HN 0.191 nan 8.380 nan 0.000 0.462 371 S N 0.047 115.681 115.700 -0.109 0.000 2.584 371 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 371 S C 1.091 175.632 174.600 -0.100 0.000 1.346 371 S CA -0.298 57.824 58.200 -0.130 0.000 1.018 371 S CB 1.036 63.945 63.200 -0.485 0.000 0.899 371 S HN 0.327 nan 8.310 nan 0.000 0.542 372 A N 2.670 125.464 122.820 -0.042 0.000 2.275 372 A HA 0.259 4.579 4.320 -0.000 0.000 0.212 372 A C 1.704 179.275 177.584 -0.020 0.000 1.201 372 A CA 0.203 52.228 52.037 -0.020 0.000 0.843 372 A CB -0.178 18.826 19.000 0.007 0.000 0.873 372 A HN 0.646 nan 8.150 nan 0.000 0.492 373 S N -1.039 114.636 115.700 -0.042 0.000 2.671 373 S HA 0.443 4.913 4.470 -0.000 0.000 0.220 373 S C 0.067 174.641 174.600 -0.042 0.000 0.951 373 S CA 0.941 59.128 58.200 -0.023 0.000 0.932 373 S CB -0.279 62.922 63.200 0.000 0.000 0.777 373 S HN 1.404 nan 8.310 nan 0.000 0.508 374 L N 0.778 121.962 121.223 -0.065 0.000 5.028 374 L HA 0.302 4.642 4.340 -0.000 0.000 0.238 374 L C -0.814 176.007 176.870 -0.083 0.000 1.136 374 L CA -0.926 53.878 54.840 -0.060 0.000 1.270 374 L CB -0.862 nan 42.059 nan 0.000 1.798 374 L HN 0.191 nan 8.230 nan 0.000 0.615 375 Q N 4.043 123.815 119.800 -0.045 0.000 2.337 375 Q HA 0.802 5.142 4.340 -0.000 0.000 0.255 375 Q C 0.231 176.215 176.000 -0.028 0.000 0.997 375 Q CA 0.069 55.847 55.803 -0.042 0.000 0.925 375 Q CB 1.380 30.110 28.738 -0.015 0.000 1.212 375 Q HN 0.937 nan 8.270 nan 0.000 0.436 376 M N -0.072 119.506 119.600 -0.037 0.000 2.761 376 M HA 0.480 4.960 4.480 -0.000 0.000 0.305 376 M C 0.012 176.306 176.300 -0.009 0.000 1.235 376 M CA -0.945 54.345 55.300 -0.016 0.000 0.850 376 M CB 2.332 34.922 32.600 -0.017 0.000 1.744 376 M HN 0.333 nan 8.290 nan 0.000 0.480 377 K N 0.368 120.770 120.400 0.004 0.000 2.306 377 K HA 0.276 4.596 4.320 -0.000 0.000 0.200 377 K C -0.381 176.225 176.600 0.011 0.000 1.083 377 K CA 0.436 56.728 56.287 0.007 0.000 0.959 377 K CB 0.733 33.240 32.500 0.010 0.000 0.994 377 K HN 0.765 nan 8.250 nan 0.000 0.492 378 S N 3.104 118.813 115.700 0.015 0.000 2.542 378 S HA 0.388 4.858 4.470 -0.000 0.000 0.245 378 S C -2.739 171.873 174.600 0.019 0.000 1.325 378 S CA -1.077 57.133 58.200 0.017 0.000 1.176 378 S CB 1.779 64.990 63.200 0.018 0.000 1.045 378 S HN 0.116 nan 8.310 nan 0.000 0.481 379 P HA 0.337 nan 4.420 nan 0.000 0.276 379 P C -1.032 176.282 177.300 0.023 0.000 1.243 379 P CA -0.173 62.940 63.100 0.021 0.000 0.768 379 P CB 0.646 32.360 31.700 0.023 0.000 0.856 380 A N 4.624 127.458 122.820 0.024 0.000 2.280 380 A HA 0.471 4.791 4.320 -0.000 0.000 0.320 380 A C -0.322 177.276 177.584 0.023 0.000 1.366 380 A CA -0.458 51.593 52.037 0.023 0.000 0.938 380 A CB -0.537 18.477 19.000 0.024 0.000 1.157 380 A HN 0.410 nan 8.150 nan 0.000 0.536 381 I N 2.517 123.100 120.570 0.023 0.000 2.342 381 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 381 I C 0.953 177.082 176.117 0.020 0.000 1.010 381 I CA 0.642 61.956 61.300 0.023 0.000 1.308 381 I CB 1.516 39.531 38.000 0.026 0.000 1.400 381 I HN 0.702 nan 8.210 nan 0.000 0.488 382 T N 4.415 118.981 114.554 0.019 0.000 2.809 382 T HA 0.832 5.182 4.350 -0.000 0.000 0.284 382 T C -0.069 174.640 174.700 0.016 0.000 0.992 382 T CA -0.806 61.304 62.100 0.017 0.000 0.957 382 T CB 0.737 nan 68.868 nan 0.000 0.942 382 T HN 0.759 nan 8.240 nan 0.000 0.439 383 A N 2.943 125.772 122.820 0.014 0.000 2.322 383 A HA 0.887 5.207 4.320 -0.000 0.000 0.269 383 A C 1.286 178.876 177.584 0.011 0.000 1.094 383 A CA 0.328 52.372 52.037 0.012 0.000 0.807 383 A CB -0.706 18.301 19.000 0.011 0.000 1.047 383 A HN 1.815 nan 8.150 nan 0.000 0.487 601 N N -1.128 117.578 118.700 0.010 0.000 4.405 601 N HA 0.570 5.310 4.740 -0.000 0.000 0.139 601 N C -0.645 174.871 175.510 0.011 0.000 1.356 601 N CA 0.902 53.959 53.050 0.011 0.000 1.137 601 N CB -0.343 38.151 38.487 0.011 0.000 1.715 601 N HN 1.743 nan 8.380 nan 0.000 0.801 602 R N 0.404 120.910 120.500 0.011 0.000 2.310 602 R HA 0.946 5.286 4.340 -0.000 0.000 0.316 602 R C 0.541 176.849 176.300 0.013 0.000 1.004 602 R CA 0.279 56.386 56.100 0.011 0.000 0.900 602 R CB -0.010 30.296 30.300 0.010 0.000 1.152 602 R HN 1.783 nan 8.270 nan 0.000 0.513 603 T N 1.429 115.991 114.554 0.013 0.000 2.794 603 T HA 0.557 4.907 4.350 -0.000 0.000 0.304 603 T C 1.786 176.495 174.700 0.014 0.000 0.973 603 T CA 0.177 62.286 62.100 0.015 0.000 0.972 603 T CB 0.269 69.146 68.868 0.015 0.000 0.952 603 T HN 1.258 nan 8.240 nan 0.000 0.509 604 L N 1.958 123.191 121.223 0.015 0.000 2.005 604 L HA 0.413 4.753 4.340 -0.000 0.000 0.207 604 L C 1.750 178.630 176.870 0.016 0.000 1.072 604 L CA 1.975 56.824 54.840 0.015 0.000 0.744 604 L CB -1.527 40.542 42.059 0.017 0.000 0.895 604 L HN 1.124 nan 8.230 nan 0.000 0.433 605 Y N -1.444 118.866 120.300 0.017 0.000 2.805 605 Y HA 0.667 5.217 4.550 -0.000 0.000 0.339 605 Y C 1.354 177.264 175.900 0.017 0.000 1.012 605 Y CA -0.246 57.864 58.100 0.017 0.000 1.262 605 Y CB -0.005 38.467 38.460 0.019 0.000 1.100 605 Y HN 0.939 nan 8.280 nan 0.000 0.559 606 L N 0.774 122.006 121.223 0.015 0.000 2.465 606 L HA 0.320 4.660 4.340 -0.000 0.000 0.224 606 L C 1.558 178.437 176.870 0.015 0.000 1.145 606 L CA 2.091 56.941 54.840 0.015 0.000 0.834 606 L CB -1.977 40.090 42.059 0.013 0.000 0.944 606 L HN 2.123 nan 8.230 nan 0.000 0.451 702 T N -0.526 114.032 114.554 0.007 0.000 2.881 702 T HA 0.149 4.499 4.350 -0.000 0.000 0.270 702 T C 2.039 176.743 174.700 0.007 0.000 1.068 702 T CA 3.577 65.681 62.100 0.006 0.000 1.131 702 T CB -0.379 68.492 68.868 0.005 0.000 0.871 702 T HN 1.627 nan 8.240 nan 0.000 0.479 703 S N 0.544 116.248 115.700 0.006 0.000 2.387 703 S HA 0.335 4.805 4.470 -0.000 0.000 0.226 703 S C 2.511 177.116 174.600 0.008 0.000 1.026 703 S CA 1.840 60.044 58.200 0.007 0.000 0.972 703 S CB -0.863 62.341 63.200 0.006 0.000 0.814 703 S HN 0.865 nan 8.310 nan 0.000 0.477 704 I N 1.170 121.745 120.570 0.009 0.000 2.233 704 I HA 0.227 4.397 4.170 -0.000 0.000 0.243 704 I C 2.633 178.757 176.117 0.011 0.000 1.093 704 I CA 2.240 63.546 61.300 0.010 0.000 1.380 704 I CB -1.937 36.070 38.000 0.012 0.000 1.067 704 I HN 0.633 nan 8.210 nan 0.000 0.413 705 E N 0.733 120.939 120.200 0.011 0.000 2.077 705 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 705 E C 2.138 178.744 176.600 0.011 0.000 0.989 705 E CA 2.693 59.100 56.400 0.011 0.000 0.800 705 E CB -1.288 28.418 29.700 0.011 0.000 0.746 705 E HN 1.031 nan 8.360 nan 0.000 0.452 706 E N -0.442 119.763 120.200 0.009 0.000 2.042 706 E HA 0.142 4.492 4.350 -0.000 0.000 0.189 706 E C 2.349 178.953 176.600 0.008 0.000 0.974 706 E CA 1.950 58.355 56.400 0.008 0.000 0.806 706 E CB -0.832 28.872 29.700 0.007 0.000 0.769 706 E HN 0.719 nan 8.360 nan 0.000 0.451 707 R N -0.120 120.384 120.500 0.008 0.000 2.254 707 R HA 0.385 4.725 4.340 -0.000 0.000 0.195 707 R C 2.400 178.706 176.300 0.009 0.000 0.957 707 R CA 1.572 57.677 56.100 0.008 0.000 1.024 707 R CB -1.206 29.098 30.300 0.007 0.000 0.952 707 R HN 0.644 nan 8.270 nan 0.000 0.484 708 T N -0.258 114.302 114.554 0.010 0.000 3.163 708 T HA 0.462 4.812 4.350 -0.000 0.000 0.252 708 T C 1.257 175.964 174.700 0.012 0.000 1.056 708 T CA 0.469 62.575 62.100 0.011 0.000 0.947 708 T CB -0.621 68.254 68.868 0.012 0.000 1.016 708 T HN 0.780 nan 8.240 nan 0.000 0.554 709 R N 1.236 121.743 120.500 0.011 0.000 2.522 709 R HA 0.640 4.980 4.340 -0.000 0.000 0.284 709 R C -0.638 175.669 176.300 0.011 0.000 1.032 709 R CA 0.330 56.437 56.100 0.012 0.000 1.049 709 R CB -1.518 28.788 30.300 0.011 0.000 0.956 709 R HN 1.322 nan 8.270 nan 0.000 0.422 901 A N 1.856 124.689 122.820 0.021 0.000 2.324 901 A HA 1.174 5.493 4.320 -0.000 0.000 0.330 901 A C 0.076 177.674 177.584 0.023 0.000 1.165 901 A CA -0.036 52.013 52.037 0.021 0.000 0.813 901 A CB 1.386 20.397 19.000 0.017 0.000 1.197 901 A HN 2.818 nan 8.150 nan 0.000 0.484 902 V N 0.497 120.424 119.914 0.022 0.000 2.569 902 V HA 0.798 4.918 4.120 -0.000 0.000 0.301 902 V C -0.002 176.103 176.094 0.018 0.000 1.044 902 V CA -0.247 62.066 62.300 0.022 0.000 0.874 902 V CB 1.301 33.139 31.823 0.025 0.000 1.002 902 V HN 1.668 nan 8.190 nan 0.000 0.424 903 A N 3.298 126.131 122.820 0.022 0.000 2.318 903 A HA 0.958 5.278 4.320 -0.000 0.000 0.324 903 A C -0.204 177.399 177.584 0.032 0.000 1.170 903 A CA 0.266 52.319 52.037 0.026 0.000 0.810 903 A CB 0.846 19.866 19.000 0.033 0.000 1.198 903 A HN 1.831 nan 8.150 nan 0.000 0.484 904 D N 0.009 120.431 120.400 0.038 0.000 2.523 904 D HA 0.799 5.438 4.640 -0.000 0.000 0.236 904 D C 0.072 176.418 176.300 0.078 0.000 1.094 904 D CA 0.001 54.027 54.000 0.044 0.000 0.942 904 D CB 1.221 42.037 40.800 0.027 0.000 1.447 904 D HN 1.570 nan 8.370 nan 0.000 0.479 1001 T N 0.011 114.607 114.554 0.070 0.000 3.047 1001 T HA 0.825 5.175 4.350 -0.000 0.000 0.340 1001 T C -1.949 172.616 174.700 -0.225 0.000 1.421 1001 T CA 0.102 62.120 62.100 -0.136 0.000 1.090 1001 T CB 0.796 69.599 68.868 -0.109 0.000 1.292 1001 T HN 0.090 nan 8.240 nan 0.000 0.480 1002 P HA 0.518 nan 4.420 nan 0.000 0.231 1002 P C 0.672 177.843 177.300 -0.215 0.000 1.168 1002 P CA 2.292 65.105 63.100 -0.479 0.000 0.779 1002 P CB -0.310 30.817 31.700 -0.956 0.000 0.844 1003 Q N -1.444 118.227 119.800 -0.214 0.000 2.306 1003 Q HA 0.595 4.935 4.340 -0.000 0.000 0.241 1003 Q C 0.363 176.330 176.000 -0.055 0.000 0.948 1003 Q CA 0.331 56.066 55.803 -0.115 0.000 0.886 1003 Q CB -0.510 28.160 28.738 -0.113 0.000 1.227 1003 Q HN 0.439 nan 8.270 nan 0.000 0.457 1004 T N 0.092 114.630 114.554 -0.027 0.000 2.743 1004 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 1004 T C -0.025 174.672 174.700 -0.004 0.000 0.972 1004 T CA 0.147 62.242 62.100 -0.007 0.000 0.967 1004 T CB -0.076 68.794 68.868 0.004 0.000 0.926 1004 T HN 1.722 nan 8.240 nan 0.000 0.459 1005 V N 1.965 121.879 119.914 -0.001 0.000 2.483 1005 V HA 0.878 4.998 4.120 -0.000 0.000 0.295 1005 V C 0.319 176.420 176.094 0.012 0.000 1.035 1005 V CA -1.079 61.223 62.300 0.004 0.000 0.896 1005 V CB 1.126 32.949 31.823 0.001 0.000 0.986 1005 V HN 1.309 nan 8.190 nan 0.000 0.447 1006 L N 3.533 124.764 121.223 0.014 0.000 2.314 1006 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 1006 L C 1.139 178.024 176.870 0.025 0.000 1.068 1006 L CA 0.220 55.071 54.840 0.019 0.000 0.894 1006 L CB -0.577 41.491 42.059 0.015 0.000 1.275 1006 L HN 1.552 nan 8.230 nan 0.000 0.432 1007 F N 1.074 121.046 119.950 0.037 0.000 2.335 1007 F HA 0.564 5.091 4.527 -0.000 0.000 0.296 1007 F C 1.222 177.052 175.800 0.051 0.000 1.091 1007 F CA 1.405 59.437 58.000 0.054 0.000 1.399 1007 F CB -0.593 38.457 39.000 0.084 0.000 1.067 1007 F HN 0.859 nan 8.300 nan 0.000 0.520 1008 K N 0.000 120.426 120.400 0.043 0.000 2.780 1008 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1008 K CA 0.000 56.306 56.287 0.032 0.000 0.838 1008 K CB 0.000 32.522 32.500 0.036 0.000 1.064 1008 K HN 0.000 nan 8.250 nan 0.000 0.543