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 3c94_1_A DATA FIRST_RESID 7 DATA SEQUENCE QQSTFLFHDY ETFGTHPALD RPAQFAAIRT DSEFNVIGEP EVFYCKPADD DATA SEQUENCE YLPQPGAVLI TGITPQEARA KGENEAAFAA RIHSLFTVPK TCILGYNNVR DATA SEQUENCE FDDEVTRNIF YRNFYDPYAW SWQHDNSRWD LLDVMRACYA LRPEGINWPE DATA SEQUENCE NDDGLPSFRL EHLTKANGIE HSXXXDAMAD VYATIAMAKL VKTRQPRLFD DATA SEQUENCE YLFTHRNKHK LMALIDVPQM KPLVHVSGMF GAWRGNTSWV APLAWHPENR DATA SEQUENCE NAVIMVDLAG DISPLLELDS DTLRERLYTA KTDLXXNAAV PVKLVHINKC DATA SEQUENCE PVLAQANTLR PEDADRLGIN RQHCLDNLKI LRENPQVREK VVAIFAXXXX DATA SEQUENCE XXXSDNVDAQ LYNGFFSDAD RAAMKIVLET EPRNLPALDI TFVDKRIEKL DATA SEQUENCE LFNYRARNFP GTLDYAEQQR WLEHRRQVFT PEFLQGYADE LQMLVQQYAD DATA SEQUENCE DKEKVALLKA LWQYADEIVE 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 7 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 7 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 8 Q N 1.654 121.453 119.800 -0.001 0.000 2.306 8 Q HA 0.783 5.119 4.340 -0.007 0.000 0.265 8 Q C -0.984 175.011 176.000 -0.008 0.000 1.022 8 Q CA -0.637 55.167 55.803 0.001 0.000 0.853 8 Q CB 1.703 30.448 28.738 0.011 0.000 1.327 8 Q HN 0.650 nan 8.270 nan 0.000 0.449 9 S N 2.035 117.723 115.700 -0.020 0.000 2.528 9 S HA 0.364 4.829 4.470 -0.007 0.000 0.277 9 S C -0.498 174.062 174.600 -0.066 0.000 1.297 9 S CA -0.183 57.980 58.200 -0.062 0.000 1.052 9 S CB 0.737 63.888 63.200 -0.082 0.000 0.917 9 S HN 0.678 nan 8.310 nan 0.000 0.492 10 T N 0.479 114.977 114.554 -0.095 0.000 2.909 10 T HA 0.711 5.057 4.350 -0.007 0.000 0.299 10 T C -0.881 173.764 174.700 -0.092 0.000 1.073 10 T CA -0.733 61.363 62.100 -0.007 0.000 0.999 10 T CB 0.602 69.519 68.868 0.081 0.000 1.098 10 T HN 0.240 nan 8.240 nan 0.000 0.477 11 F N 1.423 121.462 119.950 0.148 0.000 2.421 11 F HA 0.644 5.167 4.527 -0.007 0.000 0.337 11 F C -0.107 175.766 175.800 0.121 0.000 1.105 11 F CA -1.176 56.893 58.000 0.114 0.000 1.049 11 F CB 1.707 40.807 39.000 0.166 0.000 1.139 11 F HN 0.454 nan 8.300 nan 0.000 0.479 12 L N 5.192 126.542 121.223 0.212 0.000 2.301 12 L HA 0.517 4.852 4.340 -0.007 0.000 0.278 12 L C -1.273 175.721 176.870 0.207 0.000 1.022 12 L CA -0.316 54.672 54.840 0.245 0.000 0.854 12 L CB -0.266 41.929 42.059 0.226 0.000 1.226 12 L HN 0.314 nan 8.230 nan 0.000 0.429 13 F N 5.116 125.217 119.950 0.251 0.000 2.443 13 F HA 0.453 4.976 4.527 -0.007 0.000 0.353 13 F C 0.787 176.642 175.800 0.092 0.000 1.101 13 F CA 0.149 58.243 58.000 0.157 0.000 1.226 13 F CB 0.520 39.547 39.000 0.045 0.000 1.140 13 F HN 0.589 nan 8.300 nan 0.000 0.557 14 H N 0.322 119.437 119.070 0.074 0.000 3.017 14 H HA 0.621 5.172 4.556 -0.007 0.000 0.346 14 H C -2.205 173.004 175.328 -0.199 0.000 1.286 14 H CA -1.204 54.722 56.048 -0.204 0.000 1.120 14 H CB 2.140 31.820 29.762 -0.137 0.000 1.860 14 H HN 0.558 nan 8.280 nan 0.000 0.542 15 D N 0.506 120.587 120.400 -0.532 0.000 2.803 15 D HA 0.337 4.973 4.640 -0.007 0.000 0.218 15 D C -1.699 174.404 176.300 -0.330 0.000 1.245 15 D CA -0.233 53.565 54.000 -0.337 0.000 0.821 15 D CB 1.772 42.442 40.800 -0.217 0.000 1.626 15 D HN 0.382 nan 8.370 nan 0.000 0.487 16 Y N 0.958 121.266 120.300 0.013 0.000 2.387 16 Y HA 0.484 5.030 4.550 -0.007 0.000 0.330 16 Y C 0.528 176.470 175.900 0.069 0.000 1.133 16 Y CA -0.617 57.522 58.100 0.066 0.000 1.152 16 Y CB 1.327 39.862 38.460 0.125 0.000 1.215 16 Y HN 0.116 nan 8.280 nan 0.000 0.466 17 E N 1.411 121.714 120.200 0.172 0.000 2.179 17 E HA 0.364 4.710 4.350 -0.007 0.000 0.275 17 E C -0.343 176.287 176.600 0.050 0.000 0.945 17 E CA -0.451 56.002 56.400 0.088 0.000 0.792 17 E CB 1.766 31.451 29.700 -0.025 0.000 1.125 17 E HN 0.721 nan 8.360 nan 0.000 0.397 18 T N -1.909 112.673 114.554 0.048 0.000 2.883 18 T HA 0.517 4.863 4.350 -0.007 0.000 0.284 18 T C 0.300 174.924 174.700 -0.127 0.000 1.041 18 T CA -0.686 61.394 62.100 -0.033 0.000 1.007 18 T CB 0.409 69.386 68.868 0.183 0.000 1.220 18 T HN 0.314 nan 8.240 nan 0.000 0.552 19 F N 0.461 120.531 119.950 0.199 0.000 2.660 19 F HA 0.553 5.076 4.527 -0.007 0.000 0.302 19 F C 1.429 177.409 175.800 0.300 0.000 1.103 19 F CA -0.000 58.155 58.000 0.260 0.000 1.340 19 F CB 0.511 39.742 39.000 0.385 0.000 1.048 19 F HN 1.076 nan 8.300 nan 0.000 0.551 20 G N -0.841 108.191 108.800 0.388 0.000 2.356 20 G HA2 0.217 4.172 3.960 -0.007 0.000 0.294 20 G HA3 0.217 4.172 3.960 -0.007 0.000 0.294 20 G C 0.320 175.400 174.900 0.299 0.000 1.423 20 G CA -0.166 45.136 45.100 0.336 0.000 0.806 20 G HN -0.063 nan 8.290 nan 0.000 0.527 21 T N -2.309 112.391 114.554 0.243 0.000 3.023 21 T HA 0.046 4.392 4.350 -0.007 0.000 0.266 21 T C 0.904 175.771 174.700 0.279 0.000 1.093 21 T CA 0.970 63.184 62.100 0.190 0.000 1.129 21 T CB -0.104 68.818 68.868 0.090 0.000 0.899 21 T HN 0.490 nan 8.240 nan 0.000 0.491 22 H N 3.643 122.848 119.070 0.225 0.000 3.004 22 H HA 0.214 4.766 4.556 -0.007 0.000 0.267 22 H C -1.657 173.759 175.328 0.146 0.000 1.165 22 H CA -2.501 53.657 56.048 0.182 0.000 1.450 22 H CB 1.510 31.361 29.762 0.149 0.000 1.488 22 H HN 0.090 nan 8.280 nan 0.000 0.478 23 P HA -0.118 nan 4.420 nan 0.000 0.223 23 P C 0.751 178.099 177.300 0.080 0.000 1.144 23 P CA 1.105 64.229 63.100 0.040 0.000 0.783 23 P CB 0.447 32.098 31.700 -0.082 0.000 0.771 24 A N -0.750 122.249 122.820 0.299 0.000 1.970 24 A HA 0.172 4.488 4.320 -0.007 0.000 0.204 24 A C 2.082 179.678 177.584 0.021 0.000 1.325 24 A CA 0.229 52.339 52.037 0.121 0.000 0.767 24 A CB -0.862 18.206 19.000 0.115 0.000 0.949 24 A HN 0.082 nan 8.150 nan 0.000 0.481 25 L N 0.126 121.294 121.223 -0.093 0.000 2.446 25 L HA 0.127 4.463 4.340 -0.007 0.000 0.219 25 L C -0.142 176.795 176.870 0.111 0.000 1.116 25 L CA 0.188 54.976 54.840 -0.087 0.000 0.844 25 L CB -0.192 41.700 42.059 -0.278 0.000 0.970 25 L HN 0.217 nan 8.230 nan 0.000 0.457 26 D N 0.212 120.713 120.400 0.169 0.000 2.326 26 D HA 0.379 5.014 4.640 -0.007 0.000 0.251 26 D C -0.011 176.266 176.300 -0.039 0.000 1.023 26 D CA -0.404 53.727 54.000 0.218 0.000 0.966 26 D CB 1.555 42.579 40.800 0.373 0.000 1.156 26 D HN -0.098 nan 8.370 nan 0.000 0.494 27 R N 1.121 121.501 120.500 -0.200 0.000 2.664 27 R HA 0.451 4.787 4.340 -0.007 0.000 0.286 27 R C -2.419 173.862 176.300 -0.032 0.000 0.967 27 R CA -1.840 54.124 56.100 -0.227 0.000 0.933 27 R CB 1.298 31.293 30.300 -0.509 0.000 1.146 27 R HN 0.250 nan 8.270 nan 0.000 0.468 28 P HA 0.064 nan 4.420 nan 0.000 0.269 28 P C -0.394 176.761 177.300 -0.242 0.000 1.209 28 P CA 0.126 63.150 63.100 -0.126 0.000 0.776 28 P CB 1.006 32.661 31.700 -0.075 0.000 0.876 29 A N 2.637 125.273 122.820 -0.305 0.000 1.988 29 A HA 0.115 4.430 4.320 -0.007 0.000 0.201 29 A C 0.881 178.405 177.584 -0.100 0.000 1.410 29 A CA 0.797 52.590 52.037 -0.407 0.000 0.832 29 A CB -0.009 18.432 19.000 -0.932 0.000 0.981 29 A HN 0.631 nan 8.150 nan 0.000 0.492 30 Q N -1.459 118.311 119.800 -0.049 0.000 2.377 30 Q HA 0.577 4.912 4.340 -0.007 0.000 0.279 30 Q C -2.200 173.839 176.000 0.065 0.000 1.049 30 Q CA -0.719 55.019 55.803 -0.109 0.000 0.825 30 Q CB 1.988 30.535 28.738 -0.319 0.000 1.401 30 Q HN 0.347 nan 8.270 nan 0.000 0.404 31 F N 1.907 121.682 119.950 -0.291 0.000 2.532 31 F HA 0.872 5.395 4.527 -0.008 0.000 0.321 31 F C -1.542 173.834 175.800 -0.707 0.000 1.089 31 F CA -0.395 57.243 58.000 -0.603 0.000 0.926 31 F CB 1.970 40.408 39.000 -0.937 0.000 1.168 31 F HN 0.621 nan 8.300 nan 0.000 0.459 32 A N 3.944 126.034 122.820 -1.217 0.000 2.486 32 A HA 0.965 5.280 4.320 -0.007 0.000 0.300 32 A C -1.711 175.309 177.584 -0.941 0.000 1.048 32 A CA -0.135 51.386 52.037 -0.860 0.000 0.696 32 A CB 1.295 19.987 19.000 -0.514 0.000 1.278 32 A HN 1.689 nan 8.150 nan 0.000 0.405 33 A N 1.243 123.748 122.820 -0.525 0.000 2.589 33 A HA 0.801 5.117 4.320 -0.007 0.000 0.296 33 A C -1.439 176.112 177.584 -0.055 0.000 1.062 33 A CA -0.225 51.671 52.037 -0.235 0.000 0.686 33 A CB 0.943 19.912 19.000 -0.052 0.000 1.282 33 A HN 1.713 nan 8.150 nan 0.000 0.404 34 I N 0.477 121.075 120.570 0.047 0.000 2.769 34 I HA 0.633 4.799 4.170 -0.007 0.000 0.298 34 I C -0.288 175.981 176.117 0.254 0.000 1.128 34 I CA -0.726 60.639 61.300 0.108 0.000 1.031 34 I CB 1.872 39.883 38.000 0.018 0.000 1.235 34 I HN 0.854 nan 8.210 nan 0.000 0.423 35 R N 3.647 124.292 120.500 0.242 0.000 2.536 35 R HA 0.703 5.039 4.340 -0.007 0.000 0.279 35 R C -1.264 175.224 176.300 0.315 0.000 1.001 35 R CA -0.154 56.118 56.100 0.287 0.000 1.027 35 R CB 1.693 32.120 30.300 0.212 0.000 1.096 35 R HN 0.697 nan 8.270 nan 0.000 0.502 36 T N 1.962 116.751 114.554 0.391 0.000 2.900 36 T HA 0.183 4.529 4.350 -0.007 0.000 0.303 36 T C -1.236 173.677 174.700 0.354 0.000 1.142 36 T CA -0.827 61.527 62.100 0.423 0.000 1.007 36 T CB 1.544 70.832 68.868 0.699 0.000 1.156 36 T HN 0.763 nan 8.240 nan 0.000 0.490 37 D N 0.313 120.864 120.400 0.251 0.000 2.398 37 D HA 0.161 4.797 4.640 -0.007 0.000 0.264 37 D C 1.553 177.967 176.300 0.189 0.000 1.263 37 D CA -0.158 53.945 54.000 0.172 0.000 1.037 37 D CB -0.060 40.796 40.800 0.094 0.000 1.101 37 D HN 0.412 nan 8.370 nan 0.000 0.551 38 S N -1.679 114.073 115.700 0.086 0.000 2.515 38 S HA -0.097 4.369 4.470 -0.007 0.000 0.231 38 S C 0.935 175.368 174.600 -0.280 0.000 0.987 38 S CA 0.373 58.609 58.200 0.060 0.000 0.936 38 S CB -0.328 62.879 63.200 0.012 0.000 0.766 38 S HN 0.464 nan 8.310 nan 0.000 0.528 39 E N 0.357 120.398 120.200 -0.266 0.000 2.481 39 E HA 0.290 4.636 4.350 -0.007 0.000 0.198 39 E C -0.360 176.081 176.600 -0.265 0.000 1.027 39 E CA -0.268 55.933 56.400 -0.332 0.000 0.900 39 E CB -0.277 29.359 29.700 -0.106 0.000 0.993 39 E HN 0.678 nan 8.360 nan 0.000 0.482 40 F N 0.197 120.207 119.950 0.100 0.000 2.893 40 F HA -0.229 4.294 4.527 -0.007 0.000 0.287 40 F C 0.155 175.987 175.800 0.053 0.000 0.766 40 F CA -0.143 57.909 58.000 0.086 0.000 1.362 40 F CB -1.952 37.041 39.000 -0.011 0.000 1.518 40 F HN -0.001 nan 8.300 nan 0.000 0.417 41 N N 1.492 120.293 118.700 0.169 0.000 2.497 41 N HA 0.323 5.059 4.740 -0.007 0.000 0.271 41 N C 0.136 175.738 175.510 0.153 0.000 1.142 41 N CA -0.246 52.878 53.050 0.124 0.000 0.965 41 N CB 1.663 40.197 38.487 0.078 0.000 1.077 41 N HN -0.031 nan 8.380 nan 0.000 0.462 42 V N 3.338 123.332 119.914 0.133 0.000 2.509 42 V HA -0.049 4.067 4.120 -0.007 0.000 0.297 42 V C 1.537 177.707 176.094 0.128 0.000 1.014 42 V CA 0.453 62.842 62.300 0.149 0.000 1.127 42 V CB -0.335 31.572 31.823 0.139 0.000 0.925 42 V HN 0.617 nan 8.190 nan 0.000 0.480 43 I N 2.426 123.082 120.570 0.144 0.000 3.833 43 I HA 0.726 4.892 4.170 -0.007 0.000 0.328 43 I C 0.519 176.701 176.117 0.108 0.000 1.554 43 I CA -0.045 61.323 61.300 0.114 0.000 1.116 43 I CB 0.461 38.529 38.000 0.113 0.000 1.182 43 I HN 0.574 nan 8.210 nan 0.000 0.459 44 G N 0.328 109.198 108.800 0.116 0.000 2.682 44 G HA2 0.464 4.419 3.960 -0.007 0.000 0.303 44 G HA3 0.464 4.419 3.960 -0.007 0.000 0.303 44 G C -1.583 173.379 174.900 0.103 0.000 1.341 44 G CA -0.476 44.687 45.100 0.105 0.000 0.784 44 G HN 0.024 nan 8.290 nan 0.000 0.497 45 E N 0.341 120.599 120.200 0.096 0.000 2.248 45 E HA 0.412 4.758 4.350 -0.007 0.000 0.272 45 E C -2.324 174.331 176.600 0.092 0.000 1.008 45 E CA -1.667 54.788 56.400 0.092 0.000 0.856 45 E CB 1.304 31.052 29.700 0.081 0.000 1.120 45 E HN 0.077 nan 8.360 nan 0.000 0.397 46 P HA -0.016 nan 4.420 nan 0.000 0.263 46 P C -0.576 176.761 177.300 0.063 0.000 1.195 46 P CA 0.437 63.558 63.100 0.035 0.000 0.762 46 P CB 0.419 32.135 31.700 0.027 0.000 0.799 47 E N 2.792 123.031 120.200 0.066 0.000 2.081 47 E HA 0.306 4.651 4.350 -0.007 0.000 0.281 47 E C -0.610 176.008 176.600 0.030 0.000 0.986 47 E CA -0.449 56.052 56.400 0.168 0.000 0.796 47 E CB 1.284 31.162 29.700 0.296 0.000 1.085 47 E HN 0.113 nan 8.360 nan 0.000 0.398 48 V N 5.017 124.985 119.914 0.089 0.000 2.577 48 V HA 0.603 4.718 4.120 -0.007 0.000 0.303 48 V C -0.707 175.430 176.094 0.072 0.000 1.042 48 V CA -0.872 61.360 62.300 -0.114 0.000 0.872 48 V CB 0.824 32.590 31.823 -0.096 0.000 0.998 48 V HN 0.566 nan 8.190 nan 0.000 0.423 49 F N 2.676 122.588 119.950 -0.063 0.000 2.741 49 F HA 0.776 5.298 4.527 -0.007 0.000 0.311 49 F C -1.773 174.003 175.800 -0.040 0.000 1.149 49 F CA -1.488 56.509 58.000 -0.004 0.000 0.930 49 F CB 1.027 40.103 39.000 0.127 0.000 1.312 49 F HN 0.324 nan 8.300 nan 0.000 0.450 50 Y N 0.078 120.667 120.300 0.482 0.000 2.496 50 Y HA 0.601 5.146 4.550 -0.007 0.000 0.331 50 Y C -0.127 175.900 175.900 0.211 0.000 1.140 50 Y CA -1.003 57.263 58.100 0.276 0.000 1.166 50 Y CB 1.794 40.346 38.460 0.152 0.000 1.249 50 Y HN 1.003 nan 8.280 nan 0.000 0.479 51 C N 3.583 122.850 119.300 -0.054 0.000 2.298 51 C HA 0.414 4.870 4.460 -0.007 0.000 0.323 51 C C -0.188 174.767 174.990 -0.058 0.000 1.284 51 C CA -1.193 57.594 59.018 -0.384 0.000 1.577 51 C CB -0.722 26.229 27.740 -1.314 0.000 2.249 51 C HN 0.871 nan 8.230 nan 0.000 0.497 52 K N 7.723 128.130 120.400 0.013 0.000 2.416 52 K HA 0.300 4.616 4.320 -0.007 0.000 0.283 52 K C -2.154 174.468 176.600 0.035 0.000 1.037 52 K CA -0.557 55.761 56.287 0.052 0.000 0.995 52 K CB 0.683 33.212 32.500 0.047 0.000 0.938 52 K HN 0.520 nan 8.250 nan 0.000 0.475 53 P HA 0.111 nan 4.420 nan 0.000 0.279 53 P C -0.973 176.399 177.300 0.120 0.000 1.239 53 P CA -0.450 62.701 63.100 0.085 0.000 0.789 53 P CB 1.454 33.213 31.700 0.098 0.000 0.933 54 A N 2.726 125.612 122.820 0.109 0.000 2.327 54 A HA 0.171 4.487 4.320 -0.007 0.000 0.255 54 A C 1.028 178.783 177.584 0.286 0.000 1.099 54 A CA -0.113 52.022 52.037 0.163 0.000 0.801 54 A CB -0.153 18.934 19.000 0.145 0.000 1.062 54 A HN 0.646 nan 8.150 nan 0.000 0.496 55 D N -0.556 120.038 120.400 0.324 0.000 2.319 55 D HA -0.052 4.583 4.640 -0.007 0.000 0.230 55 D C 0.062 176.583 176.300 0.368 0.000 1.094 55 D CA 0.601 54.789 54.000 0.314 0.000 0.856 55 D CB 0.015 40.970 40.800 0.259 0.000 0.915 55 D HN 0.508 nan 8.370 nan 0.000 0.517 56 D N -0.907 119.696 120.400 0.338 0.000 2.463 56 D HA 0.035 4.671 4.640 -0.007 0.000 0.224 56 D C -0.597 175.743 176.300 0.067 0.000 1.174 56 D CA -0.699 53.324 54.000 0.037 0.000 0.829 56 D CB -0.695 40.084 40.800 -0.034 0.000 0.993 56 D HN 0.270 nan 8.370 nan 0.000 0.497 57 Y N 0.362 120.790 120.300 0.213 0.000 2.433 57 Y HA 0.453 4.999 4.550 -0.007 0.000 0.337 57 Y C -1.893 174.183 175.900 0.293 0.000 1.026 57 Y CA -1.037 57.172 58.100 0.182 0.000 1.037 57 Y CB 1.478 40.013 38.460 0.126 0.000 1.245 57 Y HN -0.167 nan 8.280 nan 0.000 0.443 58 L N 8.222 129.216 121.223 -0.383 0.000 2.329 58 L HA 0.596 4.931 4.340 -0.007 0.000 0.279 58 L C -2.306 174.106 176.870 -0.764 0.000 1.014 58 L CA -2.136 52.472 54.840 -0.386 0.000 0.814 58 L CB 2.101 43.934 42.059 -0.377 0.000 1.257 58 L HN 0.509 nan 8.230 nan 0.000 0.424 59 P HA 0.042 nan 4.420 nan 0.000 0.271 59 P C -1.097 176.327 177.300 0.207 0.000 1.218 59 P CA -0.416 62.657 63.100 -0.044 0.000 0.780 59 P CB 0.631 32.292 31.700 -0.065 0.000 0.901 60 Q N 2.976 122.941 119.800 0.275 0.000 2.255 60 Q HA 0.015 4.350 4.340 -0.007 0.000 0.280 60 Q C -1.386 174.718 176.000 0.175 0.000 1.068 60 Q CA -1.155 54.790 55.803 0.237 0.000 0.911 60 Q CB 0.140 29.022 28.738 0.240 0.000 1.157 60 Q HN 0.367 nan 8.270 nan 0.000 0.380 61 P HA -0.211 nan 4.420 nan 0.000 0.216 61 P C 1.147 178.477 177.300 0.050 0.000 1.153 61 P CA 1.544 64.650 63.100 0.010 0.000 0.858 61 P CB 0.129 31.760 31.700 -0.114 0.000 0.789 62 G N -0.350 108.486 108.800 0.060 0.000 2.450 62 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.220 62 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.220 62 G C 1.599 176.537 174.900 0.063 0.000 1.130 62 G CA 0.920 46.055 45.100 0.058 0.000 0.760 62 G HN 0.361 nan 8.290 nan 0.000 0.557 63 A N 0.076 122.962 122.820 0.110 0.000 1.898 63 A HA 0.190 4.505 4.320 -0.007 0.000 0.214 63 A C 2.562 180.217 177.584 0.118 0.000 1.183 63 A CA 1.509 53.619 52.037 0.121 0.000 0.622 63 A CB -0.438 18.677 19.000 0.193 0.000 0.824 63 A HN 0.225 nan 8.150 nan 0.000 0.444 64 V N 0.611 120.622 119.914 0.162 0.000 2.407 64 V HA -0.255 3.861 4.120 -0.007 0.000 0.248 64 V C 2.526 178.653 176.094 0.054 0.000 1.055 64 V CA 1.808 64.198 62.300 0.150 0.000 1.049 64 V CB -0.872 31.057 31.823 0.177 0.000 0.662 64 V HN 0.558 nan 8.190 nan 0.000 0.455 65 L N -0.790 120.436 121.223 0.005 0.000 2.079 65 L HA -0.201 4.135 4.340 -0.007 0.000 0.210 65 L C 2.368 179.203 176.870 -0.058 0.000 1.081 65 L CA 1.704 56.499 54.840 -0.074 0.000 0.752 65 L CB -0.562 41.397 42.059 -0.168 0.000 0.896 65 L HN 0.289 nan 8.230 nan 0.000 0.433 66 I N -0.158 120.399 120.570 -0.022 0.000 2.193 66 I HA -0.248 3.917 4.170 -0.007 0.000 0.240 66 I C 2.721 178.834 176.117 -0.006 0.000 1.084 66 I CA 1.954 63.244 61.300 -0.017 0.000 1.365 66 I CB -0.340 37.654 38.000 -0.008 0.000 1.064 66 I HN 0.357 nan 8.210 nan 0.000 0.410 67 T N -2.046 112.515 114.554 0.012 0.000 3.043 67 T HA 0.132 4.478 4.350 -0.007 0.000 0.263 67 T C 1.697 176.413 174.700 0.026 0.000 1.094 67 T CA 0.608 62.717 62.100 0.014 0.000 1.127 67 T CB -0.022 68.848 68.868 0.004 0.000 0.905 67 T HN 0.552 nan 8.240 nan 0.000 0.490 68 G N 1.510 110.328 108.800 0.031 0.000 2.168 68 G HA2 -0.216 3.739 3.960 -0.007 0.000 0.263 68 G HA3 -0.216 3.739 3.960 -0.007 0.000 0.263 68 G C 0.041 174.979 174.900 0.062 0.000 0.977 68 G CA 0.278 45.399 45.100 0.035 0.000 0.659 68 G HN 0.687 nan 8.290 nan 0.000 0.533 69 I N 2.522 123.147 120.570 0.091 0.000 2.330 69 I HA 0.320 4.485 4.170 -0.007 0.000 0.286 69 I C 1.127 177.370 176.117 0.210 0.000 1.025 69 I CA -0.289 61.089 61.300 0.130 0.000 1.197 69 I CB 1.247 39.329 38.000 0.136 0.000 1.358 69 I HN 0.245 nan 8.210 nan 0.000 0.467 70 T N 3.570 118.205 114.554 0.135 0.000 2.860 70 T HA 0.194 4.539 4.350 -0.007 0.000 0.299 70 T C -1.381 173.371 174.700 0.086 0.000 1.045 70 T CA -1.364 60.792 62.100 0.094 0.000 1.071 70 T CB 1.001 69.877 68.868 0.013 0.000 0.985 70 T HN 0.380 nan 8.240 nan 0.000 0.537 71 P HA -0.107 nan 4.420 nan 0.000 0.220 71 P C 1.262 178.346 177.300 -0.360 0.000 1.148 71 P CA 1.069 63.849 63.100 -0.533 0.000 0.803 71 P CB 0.134 31.000 31.700 -1.390 0.000 0.782 72 Q N 0.308 119.956 119.800 -0.252 0.000 2.050 72 Q HA -0.171 4.165 4.340 -0.007 0.000 0.202 72 Q C 2.393 178.365 176.000 -0.046 0.000 0.980 72 Q CA 1.597 57.362 55.803 -0.062 0.000 0.840 72 Q CB -0.734 28.006 28.738 0.003 0.000 0.898 72 Q HN 0.386 nan 8.270 nan 0.000 0.424 73 E N -0.363 119.801 120.200 -0.061 0.000 2.106 73 E HA -0.162 4.183 4.350 -0.007 0.000 0.192 73 E C 1.742 178.222 176.600 -0.200 0.000 0.984 73 E CA 0.899 57.224 56.400 -0.125 0.000 0.806 73 E CB -0.034 29.584 29.700 -0.137 0.000 0.750 73 E HN 0.380 nan 8.360 nan 0.000 0.458 74 A N 1.098 123.880 122.820 -0.063 0.000 1.968 74 A HA -0.119 4.197 4.320 -0.007 0.000 0.217 74 A C 2.111 179.726 177.584 0.052 0.000 1.169 74 A CA 1.090 53.148 52.037 0.034 0.000 0.638 74 A CB -0.350 18.845 19.000 0.325 0.000 0.812 74 A HN 0.128 nan 8.150 nan 0.000 0.446 75 R N -0.393 120.126 120.500 0.033 0.000 2.092 75 R HA -0.048 4.288 4.340 -0.007 0.000 0.231 75 R C 2.153 178.472 176.300 0.033 0.000 1.119 75 R CA 1.323 57.453 56.100 0.051 0.000 0.970 75 R CB -0.277 30.072 30.300 0.081 0.000 0.864 75 R HN 0.432 nan 8.270 nan 0.000 0.440 76 A N 0.516 123.335 122.820 -0.002 0.000 1.970 76 A HA -0.028 4.287 4.320 -0.007 0.000 0.216 76 A C 1.563 179.141 177.584 -0.011 0.000 1.170 76 A CA 0.995 53.029 52.037 -0.006 0.000 0.645 76 A CB 0.084 19.071 19.000 -0.021 0.000 0.816 76 A HN 0.264 nan 8.150 nan 0.000 0.447 77 K N -0.773 119.596 120.400 -0.051 0.000 2.358 77 K HA 0.225 4.541 4.320 -0.007 0.000 0.200 77 K C 0.838 177.511 176.600 0.122 0.000 1.030 77 K CA 0.291 56.565 56.287 -0.022 0.000 1.097 77 K CB 0.810 33.187 32.500 -0.205 0.000 0.862 77 K HN 0.377 nan 8.250 nan 0.000 0.534 78 G N 0.692 109.571 108.800 0.132 0.000 2.705 78 G HA2 0.410 4.366 3.960 -0.007 0.000 0.299 78 G HA3 0.410 4.366 3.960 -0.007 0.000 0.299 78 G C -1.124 173.873 174.900 0.162 0.000 1.315 78 G CA -0.366 44.874 45.100 0.233 0.000 1.045 78 G HN -0.008 nan 8.290 nan 0.000 0.517 79 E N -0.877 119.429 120.200 0.178 0.000 2.299 79 E HA 0.280 4.625 4.350 -0.007 0.000 0.265 79 E C -0.452 176.205 176.600 0.094 0.000 0.911 79 E CA -0.737 55.737 56.400 0.124 0.000 0.789 79 E CB 1.641 31.418 29.700 0.129 0.000 1.246 79 E HN 0.666 nan 8.360 nan 0.000 0.427 80 N N 0.347 119.070 118.700 0.039 0.000 2.307 80 N HA -0.123 4.613 4.740 -0.007 0.000 0.230 80 N C 0.662 176.188 175.510 0.027 0.000 1.297 80 N CA 0.036 53.068 53.050 -0.030 0.000 0.884 80 N CB 0.512 38.903 38.487 -0.161 0.000 1.115 80 N HN 0.591 nan 8.380 nan 0.000 0.436 81 E N -0.127 120.063 120.200 -0.016 0.000 2.204 81 E HA -0.214 4.132 4.350 -0.007 0.000 0.195 81 E C 1.774 178.489 176.600 0.193 0.000 0.990 81 E CA 1.035 57.491 56.400 0.093 0.000 0.821 81 E CB -0.246 29.474 29.700 0.033 0.000 0.750 81 E HN 0.706 nan 8.360 nan 0.000 0.477 82 A N 1.228 124.118 122.820 0.115 0.000 1.865 82 A HA -0.189 4.126 4.320 -0.007 0.000 0.217 82 A C 2.414 180.145 177.584 0.244 0.000 1.191 82 A CA 2.042 54.234 52.037 0.259 0.000 0.623 82 A CB -0.935 18.204 19.000 0.232 0.000 0.826 82 A HN 0.417 nan 8.150 nan 0.000 0.444 83 A N -1.628 121.296 122.820 0.173 0.000 1.930 83 A HA 0.036 4.352 4.320 -0.007 0.000 0.217 83 A C 2.030 179.668 177.584 0.090 0.000 1.175 83 A CA 1.494 53.602 52.037 0.117 0.000 0.627 83 A CB -0.692 18.359 19.000 0.086 0.000 0.815 83 A HN 0.605 nan 8.150 nan 0.000 0.443 84 F N 1.132 121.086 119.950 0.006 0.000 2.043 84 F HA -0.180 4.343 4.527 -0.007 0.000 0.297 84 F C 2.610 178.394 175.800 -0.026 0.000 1.121 84 F CA 1.398 59.415 58.000 0.028 0.000 1.199 84 F CB -0.671 38.388 39.000 0.097 0.000 0.968 84 F HN 0.264 nan 8.300 nan 0.000 0.478 85 A N 0.469 123.362 122.820 0.121 0.000 1.873 85 A HA -0.201 4.115 4.320 -0.007 0.000 0.218 85 A C 2.463 179.900 177.584 -0.245 0.000 1.193 85 A CA 2.585 54.614 52.037 -0.012 0.000 0.629 85 A CB -1.748 17.372 19.000 0.200 0.000 0.826 85 A HN 0.600 nan 8.150 nan 0.000 0.447 86 A N -0.463 122.285 122.820 -0.121 0.000 1.869 86 A HA -0.287 4.029 4.320 -0.007 0.000 0.218 86 A C 2.263 179.704 177.584 -0.238 0.000 1.203 86 A CA 2.131 54.085 52.037 -0.139 0.000 0.638 86 A CB -0.656 18.360 19.000 0.025 0.000 0.831 86 A HN 0.577 nan 8.150 nan 0.000 0.450 87 R N -0.786 119.525 120.500 -0.315 0.000 2.080 87 R HA -0.129 4.207 4.340 -0.007 0.000 0.236 87 R C 2.141 178.184 176.300 -0.428 0.000 1.137 87 R CA 1.849 57.698 56.100 -0.419 0.000 0.943 87 R CB -0.578 29.236 30.300 -0.809 0.000 0.846 87 R HN 0.648 nan 8.270 nan 0.000 0.431 88 I N -0.441 119.748 120.570 -0.635 0.000 2.163 88 I HA -0.368 3.798 4.170 -0.007 0.000 0.243 88 I C 2.666 178.363 176.117 -0.701 0.000 1.085 88 I CA 1.452 62.142 61.300 -1.018 0.000 1.347 88 I CB -0.633 36.534 38.000 -1.387 0.000 1.044 88 I HN 0.363 nan 8.210 nan 0.000 0.408 89 H N 1.121 119.857 119.070 -0.557 0.000 2.319 89 H HA -0.172 4.379 4.556 -0.007 0.000 0.297 89 H C 2.427 177.606 175.328 -0.248 0.000 1.097 89 H CA 2.174 57.917 56.048 -0.507 0.000 1.285 89 H CB 0.218 29.391 29.762 -0.981 0.000 1.368 89 H HN 0.278 nan 8.280 nan 0.000 0.495 90 S N 0.969 116.550 115.700 -0.198 0.000 2.353 90 S HA -0.167 4.299 4.470 -0.007 0.000 0.222 90 S C 2.529 177.083 174.600 -0.077 0.000 1.035 90 S CA 1.353 59.480 58.200 -0.123 0.000 1.025 90 S CB -0.525 62.627 63.200 -0.081 0.000 0.902 90 S HN 0.328 nan 8.310 nan 0.000 0.440 91 L N -0.005 121.180 121.223 -0.064 0.000 2.012 91 L HA -0.132 4.204 4.340 -0.007 0.000 0.210 91 L C 2.321 179.342 176.870 0.250 0.000 1.073 91 L CA 1.300 56.193 54.840 0.087 0.000 0.748 91 L CB -0.574 41.550 42.059 0.108 0.000 0.891 91 L HN 0.252 nan 8.230 nan 0.000 0.431 92 F N 0.108 120.011 119.950 -0.079 0.000 2.407 92 F HA -0.101 4.422 4.527 -0.007 0.000 0.299 92 F C 2.599 178.408 175.800 0.014 0.000 1.097 92 F CA 1.339 59.339 58.000 0.000 0.000 1.422 92 F CB -1.191 37.795 39.000 -0.025 0.000 1.067 92 F HN 0.202 nan 8.300 nan 0.000 0.539 93 T N -3.368 111.218 114.554 0.054 0.000 3.069 93 T HA 0.228 4.573 4.350 -0.007 0.000 0.252 93 T C 0.591 175.284 174.700 -0.012 0.000 1.053 93 T CA 0.004 62.087 62.100 -0.029 0.000 0.964 93 T CB -0.703 68.016 68.868 -0.248 0.000 1.005 93 T HN -0.189 nan 8.240 nan 0.000 0.532 94 V N 4.307 124.227 119.914 0.009 0.000 2.557 94 V HA 0.152 4.268 4.120 -0.007 0.000 0.301 94 V C -1.958 174.132 176.094 -0.007 0.000 1.026 94 V CA -1.384 60.912 62.300 -0.008 0.000 1.137 94 V CB 0.259 32.096 31.823 0.023 0.000 0.917 94 V HN 0.310 nan 8.190 nan 0.000 0.484 95 P HA 0.019 nan 4.420 nan 0.000 0.267 95 P C 0.320 177.617 177.300 -0.005 0.000 1.201 95 P CA 0.013 63.093 63.100 -0.033 0.000 0.775 95 P CB 0.165 31.798 31.700 -0.112 0.000 0.854 96 K N -2.123 118.284 120.400 0.010 0.000 3.160 96 K HA -0.135 4.180 4.320 -0.007 0.000 0.280 96 K C -0.454 176.119 176.600 -0.045 0.000 1.154 96 K CA 0.802 57.079 56.287 -0.018 0.000 0.822 96 K CB -2.703 29.785 32.500 -0.021 0.000 1.239 96 K HN 0.500 nan 8.250 nan 0.000 0.489 97 T N 0.919 115.458 114.554 -0.026 0.000 2.771 97 T HA 0.206 4.552 4.350 -0.007 0.000 0.291 97 T C 0.150 174.810 174.700 -0.066 0.000 0.954 97 T CA -0.479 61.602 62.100 -0.032 0.000 1.045 97 T CB 1.358 70.244 68.868 0.030 0.000 0.917 97 T HN 0.348 nan 8.240 nan 0.000 0.484 98 C N 6.251 125.470 119.300 -0.135 0.000 2.256 98 C HA 0.547 5.003 4.460 -0.007 0.000 0.333 98 C C 0.144 175.167 174.990 0.055 0.000 1.183 98 C CA -1.011 57.964 59.018 -0.071 0.000 1.692 98 C CB -2.281 25.347 27.740 -0.186 0.000 2.274 98 C HN 0.776 nan 8.230 nan 0.000 0.509 99 I N 8.158 128.756 120.570 0.047 0.000 2.352 99 I HA 0.450 4.616 4.170 -0.007 0.000 0.290 99 I C 0.287 176.508 176.117 0.173 0.000 1.036 99 I CA 0.579 61.889 61.300 0.017 0.000 1.336 99 I CB 0.536 38.401 38.000 -0.225 0.000 1.407 99 I HN 0.672 nan 8.210 nan 0.000 0.497 100 L N 3.971 125.315 121.223 0.201 0.000 2.568 100 L HA 1.097 5.433 4.340 -0.007 0.000 0.257 100 L C -0.442 176.481 176.870 0.089 0.000 1.024 100 L CA -0.536 54.411 54.840 0.178 0.000 0.854 100 L CB 2.070 44.227 42.059 0.165 0.000 1.460 100 L HN 0.619 nan 8.230 nan 0.000 0.409 101 G N -0.249 108.582 108.800 0.052 0.000 2.588 101 G HA2 0.380 4.335 3.960 -0.007 0.000 0.281 101 G HA3 0.380 4.335 3.960 -0.007 0.000 0.281 101 G C -2.585 172.382 174.900 0.112 0.000 1.223 101 G CA -0.425 44.684 45.100 0.015 0.000 0.871 101 G HN 0.684 nan 8.290 nan 0.000 0.492 102 Y N 1.257 121.533 120.300 -0.040 0.000 2.349 102 Y HA 0.467 5.013 4.550 -0.007 0.000 0.324 102 Y C 0.652 176.560 175.900 0.014 0.000 1.005 102 Y CA -0.242 57.849 58.100 -0.015 0.000 1.240 102 Y CB 1.352 39.806 38.460 -0.011 0.000 1.117 102 Y HN 0.687 nan 8.280 nan 0.000 0.463 103 N N 2.361 120.918 118.700 -0.239 0.000 2.800 103 N HA -0.286 4.449 4.740 -0.007 0.000 0.250 103 N C 0.731 176.287 175.510 0.077 0.000 1.078 103 N CA 1.328 54.325 53.050 -0.089 0.000 0.804 103 N CB -0.985 37.485 38.487 -0.027 0.000 1.135 103 N HN 0.873 nan 8.380 nan 0.000 0.565 104 N N -0.957 117.791 118.700 0.080 0.000 2.223 104 N HA -0.109 4.627 4.740 -0.007 0.000 0.185 104 N C 1.512 177.129 175.510 0.179 0.000 1.016 104 N CA 1.692 54.842 53.050 0.167 0.000 0.863 104 N CB -0.524 38.059 38.487 0.160 0.000 0.983 104 N HN 0.200 nan 8.380 nan 0.000 0.429 105 V N 1.379 121.364 119.914 0.118 0.000 2.270 105 V HA -0.140 3.976 4.120 -0.007 0.000 0.245 105 V C 2.423 178.575 176.094 0.097 0.000 1.043 105 V CA 1.637 64.004 62.300 0.111 0.000 1.014 105 V CB -0.520 31.343 31.823 0.066 0.000 0.645 105 V HN 0.198 nan 8.190 nan 0.000 0.447 106 R N -1.890 118.657 120.500 0.079 0.000 2.307 106 R HA 0.093 4.429 4.340 -0.007 0.000 0.199 106 R C 1.195 177.610 176.300 0.192 0.000 1.000 106 R CA 0.753 56.903 56.100 0.083 0.000 1.023 106 R CB -0.160 30.161 30.300 0.035 0.000 0.908 106 R HN 0.603 nan 8.270 nan 0.000 0.473 107 F N -1.643 118.327 119.950 0.034 0.000 1.881 107 F HA 0.160 4.683 4.527 -0.007 0.000 0.233 107 F C 0.700 176.541 175.800 0.070 0.000 1.186 107 F CA 0.042 58.064 58.000 0.037 0.000 1.298 107 F CB -0.108 38.910 39.000 0.031 0.000 1.756 107 F HN -0.117 nan 8.300 nan 0.000 0.431 108 D N 0.978 121.362 120.400 -0.026 0.000 2.149 108 D HA -0.176 4.460 4.640 -0.007 0.000 0.198 108 D C 1.337 177.682 176.300 0.074 0.000 0.990 108 D CA 1.862 55.862 54.000 0.000 0.000 0.839 108 D CB -0.148 40.912 40.800 0.434 0.000 0.948 108 D HN 0.305 nan 8.370 nan 0.000 0.460 109 D N 0.334 120.834 120.400 0.168 0.000 2.183 109 D HA -0.094 4.542 4.640 -0.007 0.000 0.203 109 D C 1.909 178.261 176.300 0.085 0.000 0.969 109 D CA 0.622 54.764 54.000 0.237 0.000 0.842 109 D CB -0.142 40.869 40.800 0.351 0.000 0.957 109 D HN 0.181 nan 8.370 nan 0.000 0.484 110 E N 0.611 120.804 120.200 -0.012 0.000 2.106 110 E HA -0.078 4.268 4.350 -0.007 0.000 0.192 110 E C 2.428 178.903 176.600 -0.207 0.000 0.984 110 E CA 0.264 56.631 56.400 -0.055 0.000 0.806 110 E CB -0.298 29.389 29.700 -0.021 0.000 0.750 110 E HN 0.165 nan 8.360 nan 0.000 0.458 111 V N 1.274 120.941 119.914 -0.411 0.000 2.295 111 V HA -0.226 3.889 4.120 -0.007 0.000 0.246 111 V C 2.370 178.156 176.094 -0.514 0.000 1.049 111 V CA 2.097 64.057 62.300 -0.566 0.000 1.024 111 V CB -0.849 30.362 31.823 -1.020 0.000 0.648 111 V HN 0.270 nan 8.190 nan 0.000 0.447 112 T N -0.337 113.931 114.554 -0.477 0.000 2.720 112 T HA -0.220 4.125 4.350 -0.007 0.000 0.268 112 T C 2.068 176.348 174.700 -0.699 0.000 1.037 112 T CA 1.652 63.382 62.100 -0.617 0.000 1.144 112 T CB -0.235 68.321 68.868 -0.521 0.000 0.864 112 T HN 0.430 nan 8.240 nan 0.000 0.444 113 R N 0.878 121.197 120.500 -0.302 0.000 2.092 113 R HA 0.066 4.401 4.340 -0.007 0.000 0.231 113 R C 2.486 178.717 176.300 -0.115 0.000 1.119 113 R CA 1.003 57.016 56.100 -0.146 0.000 0.970 113 R CB -0.161 30.072 30.300 -0.112 0.000 0.864 113 R HN 0.381 nan 8.270 nan 0.000 0.440 114 N N 0.729 119.335 118.700 -0.157 0.000 2.216 114 N HA -0.087 4.648 4.740 -0.007 0.000 0.183 114 N C 1.874 177.396 175.510 0.020 0.000 1.017 114 N CA 1.063 54.081 53.050 -0.055 0.000 0.861 114 N CB 0.038 38.472 38.487 -0.087 0.000 0.986 114 N HN 0.190 nan 8.380 nan 0.000 0.428 115 I N 0.442 120.953 120.570 -0.097 0.000 2.226 115 I HA -0.246 3.919 4.170 -0.007 0.000 0.245 115 I C 1.980 178.199 176.117 0.171 0.000 1.100 115 I CA 1.142 62.436 61.300 -0.010 0.000 1.374 115 I CB -0.295 37.657 38.000 -0.080 0.000 1.057 115 I HN 0.069 nan 8.210 nan 0.000 0.413 116 F N -0.503 119.443 119.950 -0.007 0.000 2.113 116 F HA -0.296 4.226 4.527 -0.007 0.000 0.297 116 F C 2.689 178.520 175.800 0.050 0.000 1.103 116 F CA 1.005 59.039 58.000 0.057 0.000 1.248 116 F CB -0.561 38.476 39.000 0.062 0.000 0.999 116 F HN 0.062 nan 8.300 nan 0.000 0.475 117 Y N 1.597 121.955 120.300 0.097 0.000 2.114 117 Y HA -0.260 4.285 4.550 -0.007 0.000 0.282 117 Y C 2.485 178.241 175.900 -0.239 0.000 1.165 117 Y CA 1.598 59.660 58.100 -0.062 0.000 1.148 117 Y CB -0.530 37.902 38.460 -0.047 0.000 0.972 117 Y HN -0.143 nan 8.280 nan 0.000 0.504 118 R N -0.029 120.371 120.500 -0.167 0.000 2.189 118 R HA -0.077 4.259 4.340 -0.007 0.000 0.223 118 R C 0.741 176.810 176.300 -0.385 0.000 1.092 118 R CA 1.235 57.147 56.100 -0.313 0.000 0.989 118 R CB -0.155 30.110 30.300 -0.058 0.000 0.876 118 R HN 0.472 nan 8.270 nan 0.000 0.457 119 N N -0.513 118.050 118.700 -0.229 0.000 2.200 119 N HA 0.082 4.818 4.740 -0.007 0.000 0.224 119 N C -0.710 174.676 175.510 -0.206 0.000 1.179 119 N CA 0.065 53.054 53.050 -0.101 0.000 0.877 119 N CB 0.812 39.483 38.487 0.307 0.000 1.072 119 N HN 0.019 nan 8.380 nan 0.000 0.519 120 F N -0.423 119.290 119.950 -0.395 0.000 2.937 120 F HA -0.261 4.261 4.527 -0.008 0.000 0.290 120 F C -0.665 174.800 175.800 -0.559 0.000 0.802 120 F CA 0.098 57.787 58.000 -0.519 0.000 1.336 120 F CB -2.489 36.109 39.000 -0.670 0.000 1.438 120 F HN 0.052 nan 8.300 nan 0.000 0.469 121 Y N -0.224 119.965 120.300 -0.185 0.000 2.457 121 Y HA 0.352 4.897 4.550 -0.008 0.000 0.333 121 Y C 0.743 176.602 175.900 -0.070 0.000 1.119 121 Y CA -1.263 56.666 58.100 -0.285 0.000 1.143 121 Y CB 0.572 38.600 38.460 -0.719 0.000 1.230 121 Y HN -0.015 nan 8.280 nan 0.000 0.469 122 D N 3.270 123.772 120.400 0.170 0.000 2.472 122 D HA -0.000 4.635 4.640 -0.007 0.000 0.248 122 D C -1.909 174.685 176.300 0.490 0.000 1.174 122 D CA -0.844 53.350 54.000 0.322 0.000 0.883 122 D CB 1.382 42.374 40.800 0.320 0.000 1.149 122 D HN 0.307 nan 8.370 nan 0.000 0.488 123 P HA -0.013 nan 4.420 nan 0.000 0.237 123 P C -0.062 177.444 177.300 0.344 0.000 1.178 123 P CA 0.924 64.236 63.100 0.354 0.000 0.766 123 P CB 0.121 31.780 31.700 -0.068 0.000 0.876 124 Y N -1.643 119.035 120.300 0.630 0.000 2.736 124 Y HA 0.372 4.918 4.550 -0.007 0.000 0.272 124 Y C 2.563 178.495 175.900 0.053 0.000 1.118 124 Y CA 0.275 58.597 58.100 0.371 0.000 1.248 124 Y CB -1.089 37.622 38.460 0.419 0.000 1.437 124 Y HN -0.233 nan 8.280 nan 0.000 0.481 125 A N 2.320 125.317 122.820 0.296 0.000 1.940 125 A HA -0.254 4.062 4.320 -0.007 0.000 0.221 125 A C 1.961 179.283 177.584 -0.437 0.000 1.190 125 A CA 2.207 54.065 52.037 -0.298 0.000 0.647 125 A CB -1.602 17.309 19.000 -0.150 0.000 0.821 125 A HN 0.808 nan 8.150 nan 0.000 0.457 126 W N 0.752 122.046 121.300 -0.010 0.000 2.321 126 W HA -0.215 4.441 4.660 -0.006 0.000 0.285 126 W C 1.633 178.156 176.519 0.007 0.000 1.213 126 W CA 1.647 59.007 57.345 0.026 0.000 1.205 126 W CB -1.463 28.163 29.460 0.277 0.000 1.134 126 W HN 0.610 nan 8.180 nan 0.000 0.549 127 S N -0.699 114.455 115.700 -0.911 0.000 2.556 127 S HA 0.008 4.473 4.470 -0.007 0.000 0.216 127 S C 1.289 175.748 174.600 -0.235 0.000 0.970 127 S CA 0.426 58.099 58.200 -0.878 0.000 0.912 127 S CB -1.204 61.172 63.200 -1.374 0.000 0.790 127 S HN 0.628 nan 8.310 nan 0.000 0.504 128 W N -0.321 120.830 121.300 -0.249 0.000 1.686 128 W HA 0.402 5.057 4.660 -0.008 0.000 0.209 128 W C -0.278 176.174 176.519 -0.111 0.000 0.828 128 W CA -0.513 56.734 57.345 -0.163 0.000 0.960 128 W CB -0.289 29.077 29.460 -0.157 0.000 0.883 128 W HN 0.120 nan 8.180 nan 0.000 0.533 129 Q N 1.495 120.884 119.800 -0.685 0.000 2.454 129 Q HA 0.026 4.361 4.340 -0.007 0.000 0.247 129 Q C -0.164 175.696 176.000 -0.234 0.000 1.028 129 Q CA 0.490 55.902 55.803 -0.653 0.000 0.910 129 Q CB 0.256 28.530 28.738 -0.773 0.000 1.276 129 Q HN 0.256 nan 8.270 nan 0.000 0.489 130 H N 1.103 120.104 119.070 -0.116 0.000 2.690 130 H HA -0.222 4.329 4.556 -0.007 0.000 0.309 130 H C -0.702 174.601 175.328 -0.043 0.000 1.138 130 H CA 0.599 56.610 56.048 -0.062 0.000 1.142 130 H CB -1.315 28.406 29.762 -0.068 0.000 1.410 130 H HN 0.780 nan 8.280 nan 0.000 0.409 131 D N -2.266 118.161 120.400 0.046 0.000 2.945 131 D HA -0.172 4.464 4.640 -0.007 0.000 0.225 131 D C -0.240 176.054 176.300 -0.010 0.000 1.158 131 D CA 0.884 54.894 54.000 0.017 0.000 0.805 131 D CB -1.162 39.644 40.800 0.009 0.000 1.098 131 D HN 0.552 nan 8.370 nan 0.000 0.426 132 N N 0.373 119.068 118.700 -0.008 0.000 2.503 132 N HA 0.433 5.169 4.740 -0.007 0.000 0.267 132 N C 0.329 175.809 175.510 -0.050 0.000 1.214 132 N CA 0.261 53.292 53.050 -0.032 0.000 0.959 132 N CB 1.088 39.558 38.487 -0.029 0.000 1.142 132 N HN 0.301 nan 8.380 nan 0.000 0.455 133 S N -0.483 115.172 115.700 -0.074 0.000 2.688 133 S HA 0.779 5.244 4.470 -0.007 0.000 0.275 133 S C -1.036 173.530 174.600 -0.058 0.000 1.175 133 S CA -1.114 57.031 58.200 -0.091 0.000 0.818 133 S CB 2.151 65.256 63.200 -0.159 0.000 1.157 133 S HN 0.736 nan 8.310 nan 0.000 0.482 134 R N -0.715 119.770 120.500 -0.025 0.000 2.837 134 R HA 0.842 5.178 4.340 -0.007 0.000 0.271 134 R C -2.038 174.404 176.300 0.236 0.000 0.993 134 R CA -0.704 55.452 56.100 0.094 0.000 0.931 134 R CB 1.191 31.530 30.300 0.064 0.000 1.206 134 R HN 0.652 nan 8.270 nan 0.000 0.474 135 W N 0.741 122.086 121.300 0.075 0.000 3.074 135 W HA 0.446 5.103 4.660 -0.006 0.000 0.332 135 W C -1.843 174.725 176.519 0.081 0.000 1.253 135 W CA -0.693 56.703 57.345 0.085 0.000 1.180 135 W CB 2.261 31.825 29.460 0.174 0.000 1.445 135 W HN 0.721 nan 8.180 nan 0.000 0.573 136 D N 2.741 123.113 120.400 -0.048 0.000 2.736 136 D HA 0.241 4.877 4.640 -0.007 0.000 0.243 136 D C 0.164 176.206 176.300 -0.431 0.000 1.304 136 D CA -0.242 53.659 54.000 -0.165 0.000 0.934 136 D CB 1.621 42.373 40.800 -0.081 0.000 1.382 136 D HN 0.446 nan 8.370 nan 0.000 0.571 137 L N 3.271 124.277 121.223 -0.361 0.000 2.552 137 L HA -0.026 4.310 4.340 -0.007 0.000 0.227 137 L C 2.128 178.814 176.870 -0.307 0.000 1.146 137 L CA 0.236 54.866 54.840 -0.350 0.000 0.858 137 L CB 0.028 42.058 42.059 -0.049 0.000 0.969 137 L HN 0.410 nan 8.230 nan 0.000 0.451 138 L N -0.368 120.482 121.223 -0.622 0.000 2.093 138 L HA -0.166 4.170 4.340 -0.007 0.000 0.208 138 L C 1.748 178.364 176.870 -0.422 0.000 1.085 138 L CA 1.872 56.241 54.840 -0.785 0.000 0.755 138 L CB -0.355 41.126 42.059 -0.964 0.000 0.904 138 L HN 0.122 nan 8.230 nan 0.000 0.435 139 D N -1.185 119.014 120.400 -0.336 0.000 2.269 139 D HA -0.085 4.551 4.640 -0.007 0.000 0.208 139 D C 2.280 178.482 176.300 -0.163 0.000 0.963 139 D CA 1.035 54.890 54.000 -0.243 0.000 0.864 139 D CB 0.098 40.804 40.800 -0.156 0.000 0.936 139 D HN 0.240 nan 8.370 nan 0.000 0.505 140 V N 0.771 120.578 119.914 -0.178 0.000 2.270 140 V HA -0.230 3.886 4.120 -0.007 0.000 0.245 140 V C 2.392 178.531 176.094 0.074 0.000 1.043 140 V CA 1.141 63.399 62.300 -0.069 0.000 1.014 140 V CB -0.335 31.348 31.823 -0.234 0.000 0.645 140 V HN 0.209 nan 8.190 nan 0.000 0.447 141 M N -0.207 119.465 119.600 0.121 0.000 2.106 141 M HA -0.190 4.286 4.480 -0.007 0.000 0.259 141 M C 2.266 178.697 176.300 0.217 0.000 1.068 141 M CA 1.760 57.288 55.300 0.381 0.000 1.100 141 M CB -1.408 31.520 32.600 0.547 0.000 1.351 141 M HN 0.286 nan 8.290 nan 0.000 0.404 142 R N -0.189 120.179 120.500 -0.218 0.000 2.092 142 R HA -0.019 4.317 4.340 -0.007 0.000 0.231 142 R C 2.350 178.557 176.300 -0.155 0.000 1.119 142 R CA 1.401 57.213 56.100 -0.481 0.000 0.970 142 R CB -0.423 29.482 30.300 -0.660 0.000 0.864 142 R HN 0.423 nan 8.270 nan 0.000 0.440 143 A N 0.102 122.877 122.820 -0.075 0.000 1.929 143 A HA -0.154 4.162 4.320 -0.007 0.000 0.216 143 A C 2.299 179.887 177.584 0.006 0.000 1.176 143 A CA 1.106 53.129 52.037 -0.024 0.000 0.628 143 A CB -0.812 18.210 19.000 0.036 0.000 0.816 143 A HN 0.493 nan 8.150 nan 0.000 0.444 144 C N -1.723 117.627 119.300 0.083 0.000 2.453 144 C HA -0.103 4.352 4.460 -0.007 0.000 0.277 144 C C 2.445 177.383 174.990 -0.086 0.000 1.262 144 C CA 1.236 60.342 59.018 0.146 0.000 1.718 144 C CB -1.363 26.626 27.740 0.415 0.000 2.031 144 C HN 0.710 nan 8.230 nan 0.000 0.480 145 Y N 1.826 121.763 120.300 -0.604 0.000 2.128 145 Y HA -0.145 4.400 4.550 -0.007 0.000 0.284 145 Y C 2.347 177.946 175.900 -0.503 0.000 1.154 145 Y CA 2.299 59.741 58.100 -1.096 0.000 1.149 145 Y CB -0.575 37.221 38.460 -1.106 0.000 0.976 145 Y HN 0.332 nan 8.280 nan 0.000 0.505 146 A N -0.110 122.599 122.820 -0.184 0.000 1.873 146 A HA -0.080 4.236 4.320 -0.007 0.000 0.215 146 A C 2.179 179.614 177.584 -0.248 0.000 1.186 146 A CA 1.914 53.834 52.037 -0.196 0.000 0.616 146 A CB -0.875 18.061 19.000 -0.106 0.000 0.823 146 A HN 0.534 nan 8.150 nan 0.000 0.442 147 L N -2.770 118.349 121.223 -0.173 0.000 2.269 147 L HA 0.222 4.558 4.340 -0.007 0.000 0.200 147 L C 0.780 177.587 176.870 -0.105 0.000 1.069 147 L CA 0.429 55.188 54.840 -0.134 0.000 0.804 147 L CB 0.140 42.145 42.059 -0.089 0.000 0.987 147 L HN 0.046 nan 8.230 nan 0.000 0.468 148 R N -0.315 120.145 120.500 -0.067 0.000 2.653 148 R HA 0.212 4.548 4.340 -0.007 0.000 0.269 148 R C -2.058 174.272 176.300 0.049 0.000 1.603 148 R CA -1.976 54.123 56.100 -0.001 0.000 1.671 148 R CB 0.132 30.468 30.300 0.060 0.000 1.300 148 R HN -0.061 nan 8.270 nan 0.000 0.668 149 P HA -0.081 nan 4.420 nan 0.000 0.224 149 P C -0.289 177.213 177.300 0.337 0.000 1.157 149 P CA 0.566 63.719 63.100 0.089 0.000 0.799 149 P CB 0.294 31.799 31.700 -0.325 0.000 0.809 150 E N 0.756 121.051 120.200 0.158 0.000 2.452 150 E HA 0.186 4.532 4.350 -0.007 0.000 0.261 150 E C 1.092 177.780 176.600 0.146 0.000 0.987 150 E CA 0.686 57.169 56.400 0.139 0.000 0.926 150 E CB -0.431 29.312 29.700 0.072 0.000 0.934 150 E HN 0.288 nan 8.360 nan 0.000 0.452 151 G N 2.497 111.364 108.800 0.111 0.000 2.213 151 G HA2 -0.222 3.733 3.960 -0.007 0.000 0.226 151 G HA3 -0.222 3.733 3.960 -0.007 0.000 0.226 151 G C 0.154 175.070 174.900 0.027 0.000 0.992 151 G CA 0.051 45.191 45.100 0.066 0.000 0.632 151 G HN 0.523 nan 8.290 nan 0.000 0.511 152 I N 1.035 121.627 120.570 0.036 0.000 2.569 152 I HA 0.355 4.521 4.170 -0.007 0.000 0.296 152 I C -0.884 175.019 176.117 -0.357 0.000 1.028 152 I CA -1.202 59.972 61.300 -0.209 0.000 1.082 152 I CB 1.881 39.673 38.000 -0.347 0.000 1.264 152 I HN -0.078 nan 8.210 nan 0.000 0.429 153 N N 4.750 123.204 118.700 -0.410 0.000 2.430 153 N HA 0.187 4.923 4.740 -0.007 0.000 0.265 153 N C -1.534 173.688 175.510 -0.481 0.000 1.100 153 N CA -0.131 52.740 53.050 -0.299 0.000 0.961 153 N CB 0.602 38.992 38.487 -0.162 0.000 1.075 153 N HN 0.394 nan 8.380 nan 0.000 0.478 154 W N 3.495 124.827 121.300 0.054 0.000 2.278 154 W HA 0.351 5.007 4.660 -0.007 0.000 0.317 154 W C -1.698 174.807 176.519 -0.023 0.000 1.030 154 W CA -1.489 55.891 57.345 0.057 0.000 1.334 154 W CB 0.781 30.399 29.460 0.263 0.000 1.215 154 W HN 0.327 nan 8.180 nan 0.000 0.405 155 P HA 0.208 nan 4.420 nan 0.000 0.279 155 P C -0.652 176.596 177.300 -0.088 0.000 1.239 155 P CA -0.134 62.946 63.100 -0.034 0.000 0.789 155 P CB 1.519 33.177 31.700 -0.069 0.000 0.933 156 E N 1.553 121.696 120.200 -0.095 0.000 2.183 156 E HA 0.203 4.548 4.350 -0.007 0.000 0.271 156 E C 0.150 176.646 176.600 -0.173 0.000 0.919 156 E CA -0.822 55.509 56.400 -0.115 0.000 0.781 156 E CB 1.137 30.808 29.700 -0.048 0.000 1.140 156 E HN 0.502 nan 8.360 nan 0.000 0.402 157 N N 1.075 119.670 118.700 -0.175 0.000 2.327 157 N HA -0.021 4.714 4.740 -0.007 0.000 0.257 157 N C 0.002 175.451 175.510 -0.101 0.000 1.281 157 N CA -0.163 52.780 53.050 -0.178 0.000 0.942 157 N CB 0.382 38.794 38.487 -0.125 0.000 1.199 157 N HN 0.281 nan 8.380 nan 0.000 0.532 158 D N -1.278 119.074 120.400 -0.080 0.000 2.228 158 D HA -0.148 4.487 4.640 -0.007 0.000 0.203 158 D C 0.452 176.734 176.300 -0.029 0.000 0.988 158 D CA 1.336 55.308 54.000 -0.048 0.000 0.864 158 D CB -0.097 40.684 40.800 -0.033 0.000 0.928 158 D HN 0.533 nan 8.370 nan 0.000 0.469 159 D N -1.170 119.216 120.400 -0.022 0.000 2.277 159 D HA 0.078 4.714 4.640 -0.007 0.000 0.208 159 D C 1.876 178.177 176.300 0.001 0.000 0.962 159 D CA 1.228 55.225 54.000 -0.005 0.000 0.865 159 D CB 0.234 41.038 40.800 0.007 0.000 0.939 159 D HN 0.344 nan 8.370 nan 0.000 0.510 160 G N -0.143 108.652 108.800 -0.007 0.000 2.192 160 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.193 160 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.193 160 G C 0.124 175.034 174.900 0.016 0.000 0.999 160 G CA -0.153 44.950 45.100 0.005 0.000 0.659 160 G HN 0.266 nan 8.290 nan 0.000 0.503 161 L N 2.047 123.275 121.223 0.009 0.000 2.375 161 L HA 0.561 4.896 4.340 -0.007 0.000 0.268 161 L C -1.695 175.128 176.870 -0.079 0.000 1.058 161 L CA -2.502 52.344 54.840 0.010 0.000 0.803 161 L CB 1.075 43.166 42.059 0.054 0.000 1.212 161 L HN -0.097 nan 8.230 nan 0.000 0.451 162 P HA 0.012 nan 4.420 nan 0.000 0.271 162 P C -0.873 176.130 177.300 -0.496 0.000 1.216 162 P CA -0.163 62.666 63.100 -0.452 0.000 0.776 162 P CB 1.322 32.439 31.700 -0.972 0.000 0.881 163 S N 2.089 117.482 115.700 -0.512 0.000 2.449 163 S HA 0.507 4.973 4.470 -0.007 0.000 0.310 163 S C -0.245 174.091 174.600 -0.440 0.000 1.096 163 S CA -0.622 57.397 58.200 -0.301 0.000 1.095 163 S CB -0.217 62.921 63.200 -0.104 0.000 1.007 163 S HN 0.233 nan 8.310 nan 0.000 0.474 164 F N 2.589 122.609 119.950 0.117 0.000 2.668 164 F HA 0.403 4.925 4.527 -0.007 0.000 0.301 164 F C 1.231 177.166 175.800 0.225 0.000 1.106 164 F CA -0.613 57.502 58.000 0.191 0.000 1.289 164 F CB 0.300 39.397 39.000 0.161 0.000 1.006 164 F HN 0.288 nan 8.300 nan 0.000 0.535 165 R N 0.948 121.592 120.500 0.240 0.000 2.537 165 R HA 0.047 4.383 4.340 -0.007 0.000 0.280 165 R C 1.129 177.384 176.300 -0.075 0.000 1.058 165 R CA -0.366 55.784 56.100 0.083 0.000 1.057 165 R CB 0.600 30.886 30.300 -0.023 0.000 0.973 165 R HN 0.143 nan 8.270 nan 0.000 0.438 166 L N 3.912 125.017 121.223 -0.195 0.000 2.083 166 L HA -0.209 4.126 4.340 -0.007 0.000 0.209 166 L C 1.958 178.654 176.870 -0.291 0.000 1.083 166 L CA 1.873 56.530 54.840 -0.305 0.000 0.752 166 L CB -0.624 41.221 42.059 -0.357 0.000 0.899 166 L HN 0.704 nan 8.230 nan 0.000 0.433 167 E N -2.220 117.703 120.200 -0.461 0.000 2.072 167 E HA -0.243 4.103 4.350 -0.007 0.000 0.191 167 E C 1.982 178.363 176.600 -0.365 0.000 0.985 167 E CA 1.599 57.627 56.400 -0.621 0.000 0.801 167 E CB -0.659 28.622 29.700 -0.698 0.000 0.750 167 E HN 0.601 nan 8.360 nan 0.000 0.452 168 H N 1.050 120.014 119.070 -0.176 0.000 2.321 168 H HA -0.049 4.503 4.556 -0.007 0.000 0.300 168 H C 2.309 177.556 175.328 -0.135 0.000 1.087 168 H CA 1.345 57.313 56.048 -0.134 0.000 1.319 168 H CB -0.102 29.595 29.762 -0.108 0.000 1.379 168 H HN 0.018 nan 8.280 nan 0.000 0.501 169 L N 0.467 121.674 121.223 -0.027 0.000 1.990 169 L HA -0.229 4.106 4.340 -0.007 0.000 0.213 169 L C 2.817 179.614 176.870 -0.123 0.000 1.072 169 L CA 1.871 56.656 54.840 -0.091 0.000 0.755 169 L CB -0.767 41.252 42.059 -0.066 0.000 0.889 169 L HN 0.546 nan 8.230 nan 0.000 0.432 170 T N -2.484 112.006 114.554 -0.107 0.000 2.708 170 T HA -0.271 4.075 4.350 -0.007 0.000 0.266 170 T C 1.884 176.538 174.700 -0.076 0.000 1.037 170 T CA 1.268 63.319 62.100 -0.080 0.000 1.146 170 T CB -0.304 68.559 68.868 -0.010 0.000 0.865 170 T HN 0.200 nan 8.240 nan 0.000 0.435 171 K N 1.636 121.992 120.400 -0.074 0.000 2.057 171 K HA 0.037 4.352 4.320 -0.007 0.000 0.207 171 K C 2.582 179.146 176.600 -0.061 0.000 1.049 171 K CA 1.274 57.527 56.287 -0.057 0.000 0.931 171 K CB -0.603 31.870 32.500 -0.044 0.000 0.714 171 K HN 0.422 nan 8.250 nan 0.000 0.440 172 A N 1.170 123.946 122.820 -0.073 0.000 2.178 172 A HA -0.094 4.222 4.320 -0.007 0.000 0.218 172 A C 0.963 178.478 177.584 -0.114 0.000 1.157 172 A CA 1.186 53.170 52.037 -0.090 0.000 0.689 172 A CB -0.139 18.796 19.000 -0.108 0.000 0.787 172 A HN 0.393 nan 8.150 nan 0.000 0.465 173 N N -0.789 117.839 118.700 -0.120 0.000 2.365 173 N HA 0.205 4.941 4.740 -0.007 0.000 0.257 173 N C 0.561 176.015 175.510 -0.094 0.000 1.287 173 N CA 0.529 53.502 53.050 -0.128 0.000 0.882 173 N CB 0.688 39.071 38.487 -0.174 0.000 1.250 173 N HN 0.448 nan 8.380 nan 0.000 0.507 174 G N 1.739 110.495 108.800 -0.074 0.000 2.393 174 G HA2 -0.271 3.684 3.960 -0.007 0.000 0.299 174 G HA3 -0.271 3.684 3.960 -0.007 0.000 0.299 174 G C -0.181 174.683 174.900 -0.061 0.000 0.990 174 G CA 0.318 45.382 45.100 -0.059 0.000 1.118 174 G HN 0.397 nan 8.290 nan 0.000 0.513 175 I N -0.257 120.277 120.570 -0.060 0.000 2.418 175 I HA 0.260 4.425 4.170 -0.007 0.000 0.287 175 I C 0.198 176.294 176.117 -0.034 0.000 1.008 175 I CA -1.050 60.214 61.300 -0.059 0.000 1.104 175 I CB 1.751 39.708 38.000 -0.072 0.000 1.264 175 I HN -0.009 nan 8.210 nan 0.000 0.438 176 E N 6.058 126.232 120.200 -0.043 0.000 2.415 176 E HA -0.066 4.280 4.350 -0.007 0.000 0.260 176 E C -0.853 175.747 176.600 -0.001 0.000 1.016 176 E CA 0.494 56.877 56.400 -0.027 0.000 0.924 176 E CB 0.278 29.944 29.700 -0.056 0.000 0.961 176 E HN 0.374 nan 8.360 nan 0.000 0.459 177 H N 3.823 122.849 119.070 -0.075 0.000 2.645 177 H HA 0.211 4.763 4.556 -0.007 0.000 0.257 177 H C -0.509 174.784 175.328 -0.058 0.000 1.269 177 H CA -0.417 55.587 56.048 -0.073 0.000 1.409 177 H CB -0.013 29.694 29.762 -0.093 0.000 1.434 177 H HN 0.387 nan 8.280 nan 0.000 0.505 183 A N 3.219 126.010 122.820 -0.047 0.000 2.070 183 A HA -0.133 4.182 4.320 -0.007 0.000 0.220 183 A C 1.741 179.219 177.584 -0.177 0.000 1.159 183 A CA 1.132 53.102 52.037 -0.111 0.000 0.656 183 A CB -0.177 18.739 19.000 -0.139 0.000 0.800 183 A HN 0.501 nan 8.150 nan 0.000 0.453 184 M N -0.888 118.610 119.600 -0.170 0.000 2.541 184 M HA 0.296 4.772 4.480 -0.007 0.000 0.252 184 M C 2.022 178.137 176.300 -0.308 0.000 1.125 184 M CA 0.337 55.451 55.300 -0.309 0.000 1.091 184 M CB -0.723 31.735 32.600 -0.235 0.000 1.420 184 M HN 0.408 nan 8.290 nan 0.000 0.486 185 A N -0.159 122.563 122.820 -0.163 0.000 1.858 185 A HA -0.164 4.151 4.320 -0.007 0.000 0.216 185 A C 1.938 179.331 177.584 -0.319 0.000 1.190 185 A CA 2.054 53.973 52.037 -0.196 0.000 0.617 185 A CB -0.819 18.068 19.000 -0.187 0.000 0.827 185 A HN 0.385 nan 8.150 nan 0.000 0.443 186 D N -0.432 119.832 120.400 -0.226 0.000 2.123 186 D HA -0.115 4.521 4.640 -0.007 0.000 0.196 186 D C 2.018 178.188 176.300 -0.217 0.000 0.992 186 D CA 1.354 55.250 54.000 -0.173 0.000 0.833 186 D CB -0.334 40.403 40.800 -0.106 0.000 0.954 186 D HN 0.171 nan 8.370 nan 0.000 0.455 187 V N 0.008 119.755 119.914 -0.279 0.000 2.295 187 V HA -0.263 3.853 4.120 -0.007 0.000 0.246 187 V C 1.974 177.854 176.094 -0.357 0.000 1.049 187 V CA 1.473 63.584 62.300 -0.314 0.000 1.024 187 V CB -0.661 30.925 31.823 -0.395 0.000 0.648 187 V HN 0.313 nan 8.190 nan 0.000 0.447 188 Y N 0.162 120.299 120.300 -0.271 0.000 2.224 188 Y HA -0.192 4.354 4.550 -0.007 0.000 0.289 188 Y C 2.524 178.227 175.900 -0.328 0.000 1.146 188 Y CA 0.950 58.869 58.100 -0.301 0.000 1.182 188 Y CB -0.422 37.885 38.460 -0.254 0.000 0.983 188 Y HN 0.241 nan 8.280 nan 0.000 0.524 189 A N -0.163 122.546 122.820 -0.185 0.000 1.902 189 A HA -0.197 4.118 4.320 -0.007 0.000 0.217 189 A C 2.220 179.671 177.584 -0.223 0.000 1.181 189 A CA 2.232 54.156 52.037 -0.189 0.000 0.623 189 A CB -1.178 17.737 19.000 -0.142 0.000 0.818 189 A HN 0.391 nan 8.150 nan 0.000 0.443 190 T N 0.384 114.790 114.554 -0.247 0.000 2.746 190 T HA -0.108 4.238 4.350 -0.007 0.000 0.267 190 T C 1.788 176.283 174.700 -0.342 0.000 1.039 190 T CA 1.558 63.538 62.100 -0.200 0.000 1.142 190 T CB -0.438 68.418 68.868 -0.020 0.000 0.866 190 T HN 0.425 nan 8.240 nan 0.000 0.444 191 I N 1.512 121.690 120.570 -0.654 0.000 2.163 191 I HA -0.206 3.959 4.170 -0.007 0.000 0.243 191 I C 2.916 178.731 176.117 -0.503 0.000 1.085 191 I CA 1.261 62.021 61.300 -0.900 0.000 1.347 191 I CB -0.488 37.016 38.000 -0.826 0.000 1.044 191 I HN 0.190 nan 8.210 nan 0.000 0.408 192 A N 0.393 123.023 122.820 -0.316 0.000 1.933 192 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 192 A C 2.330 179.794 177.584 -0.200 0.000 1.175 192 A CA 1.504 53.410 52.037 -0.217 0.000 0.628 192 A CB -0.421 18.482 19.000 -0.162 0.000 0.814 192 A HN 0.307 nan 8.150 nan 0.000 0.444 193 M N -0.632 118.852 119.600 -0.193 0.000 2.254 193 M HA -0.033 4.443 4.480 -0.007 0.000 0.265 193 M C 2.468 178.701 176.300 -0.111 0.000 1.066 193 M CA 1.388 56.615 55.300 -0.122 0.000 1.123 193 M CB -1.430 31.127 32.600 -0.072 0.000 1.388 193 M HN 0.490 nan 8.290 nan 0.000 0.425 194 A N 0.343 123.021 122.820 -0.236 0.000 1.873 194 A HA -0.172 4.144 4.320 -0.007 0.000 0.215 194 A C 2.303 179.645 177.584 -0.403 0.000 1.186 194 A CA 1.703 53.550 52.037 -0.315 0.000 0.616 194 A CB -0.507 18.012 19.000 -0.803 0.000 0.823 194 A HN 0.369 nan 8.150 nan 0.000 0.442 195 K N -0.886 119.288 120.400 -0.378 0.000 2.020 195 K HA -0.171 4.145 4.320 -0.007 0.000 0.212 195 K C 1.887 178.402 176.600 -0.141 0.000 1.050 195 K CA 1.654 57.849 56.287 -0.154 0.000 0.929 195 K CB -0.395 32.042 32.500 -0.106 0.000 0.714 195 K HN 0.373 nan 8.250 nan 0.000 0.443 196 L N 0.366 121.512 121.223 -0.127 0.000 1.994 196 L HA -0.182 4.153 4.340 -0.007 0.000 0.208 196 L C 1.973 178.813 176.870 -0.049 0.000 1.071 196 L CA 1.550 56.337 54.840 -0.087 0.000 0.745 196 L CB -0.403 41.597 42.059 -0.097 0.000 0.892 196 L HN -0.019 nan 8.230 nan 0.000 0.431 197 V N -0.268 119.640 119.914 -0.009 0.000 2.407 197 V HA -0.307 3.808 4.120 -0.007 0.000 0.248 197 V C 2.590 178.678 176.094 -0.009 0.000 1.055 197 V CA 2.054 64.421 62.300 0.111 0.000 1.049 197 V CB -0.743 31.275 31.823 0.325 0.000 0.662 197 V HN 0.523 nan 8.190 nan 0.000 0.455 198 K N -0.263 119.920 120.400 -0.362 0.000 2.097 198 K HA -0.159 4.157 4.320 -0.007 0.000 0.205 198 K C 2.134 178.645 176.600 -0.148 0.000 1.050 198 K CA 1.829 57.809 56.287 -0.512 0.000 0.938 198 K CB -0.176 31.851 32.500 -0.788 0.000 0.718 198 K HN 0.502 nan 8.250 nan 0.000 0.442 199 T N 0.922 115.419 114.554 -0.095 0.000 2.732 199 T HA -0.015 4.331 4.350 -0.007 0.000 0.261 199 T C 1.767 176.470 174.700 0.005 0.000 1.040 199 T CA 0.789 62.869 62.100 -0.034 0.000 1.145 199 T CB -0.037 68.811 68.868 -0.035 0.000 0.866 199 T HN 0.177 nan 8.240 nan 0.000 0.427 200 R N 0.764 121.275 120.500 0.019 0.000 2.148 200 R HA 0.172 4.508 4.340 -0.007 0.000 0.223 200 R C 0.816 177.169 176.300 0.089 0.000 1.088 200 R CA 0.812 56.942 56.100 0.051 0.000 0.985 200 R CB -0.150 30.183 30.300 0.055 0.000 0.880 200 R HN 0.305 nan 8.270 nan 0.000 0.451 201 Q N -0.846 119.024 119.800 0.116 0.000 3.112 201 Q HA 0.191 4.527 4.340 -0.007 0.000 0.300 201 Q C -2.146 173.981 176.000 0.211 0.000 0.760 201 Q CA -1.128 54.775 55.803 0.165 0.000 0.979 201 Q CB 1.259 30.124 28.738 0.212 0.000 1.512 201 Q HN -0.043 nan 8.270 nan 0.000 0.378 202 P HA -0.163 nan 4.420 nan 0.000 0.218 202 P C 0.803 178.272 177.300 0.280 0.000 1.149 202 P CA 0.983 64.203 63.100 0.200 0.000 0.817 202 P CB 0.466 32.239 31.700 0.123 0.000 0.785 203 R N -0.952 119.684 120.500 0.228 0.000 2.073 203 R HA -0.034 4.302 4.340 -0.007 0.000 0.229 203 R C 2.426 178.901 176.300 0.291 0.000 1.120 203 R CA 0.666 56.904 56.100 0.230 0.000 0.967 203 R CB -0.992 29.403 30.300 0.158 0.000 0.862 203 R HN 0.121 nan 8.270 nan 0.000 0.436 204 L N 0.257 121.646 121.223 0.277 0.000 2.017 204 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 204 L C 1.926 179.065 176.870 0.448 0.000 1.073 204 L CA 1.646 56.670 54.840 0.307 0.000 0.745 204 L CB -0.594 41.611 42.059 0.243 0.000 0.894 204 L HN 0.047 nan 8.230 nan 0.000 0.432 205 F N 0.248 120.397 119.950 0.332 0.000 2.134 205 F HA -0.239 4.284 4.527 -0.007 0.000 0.299 205 F C 2.295 178.375 175.800 0.467 0.000 1.097 205 F CA 2.003 60.259 58.000 0.427 0.000 1.264 205 F CB -0.228 38.988 39.000 0.360 0.000 1.001 205 F HN 0.293 nan 8.300 nan 0.000 0.479 206 D N -1.137 119.607 120.400 0.572 0.000 2.149 206 D HA -0.241 4.394 4.640 -0.007 0.000 0.201 206 D C 2.067 178.587 176.300 0.365 0.000 0.972 206 D CA 1.249 55.514 54.000 0.441 0.000 0.835 206 D CB -0.513 40.503 40.800 0.360 0.000 0.966 206 D HN 0.469 nan 8.370 nan 0.000 0.476 207 Y N 0.882 121.343 120.300 0.268 0.000 2.114 207 Y HA -0.139 4.407 4.550 -0.007 0.000 0.284 207 Y C 2.085 178.151 175.900 0.277 0.000 1.143 207 Y CA 1.644 59.895 58.100 0.251 0.000 1.135 207 Y CB -0.417 38.133 38.460 0.150 0.000 0.980 207 Y HN -0.041 nan 8.280 nan 0.000 0.499 208 L N -0.951 120.480 121.223 0.347 0.000 2.042 208 L HA -0.232 4.103 4.340 -0.007 0.000 0.210 208 L C 2.385 179.275 176.870 0.033 0.000 1.076 208 L CA 1.706 56.706 54.840 0.266 0.000 0.749 208 L CB -0.881 41.464 42.059 0.477 0.000 0.893 208 L HN 0.320 nan 8.230 nan 0.000 0.432 209 F N 0.919 120.704 119.950 -0.276 0.000 2.069 209 F HA -0.260 4.263 4.527 -0.007 0.000 0.298 209 F C 2.542 178.031 175.800 -0.518 0.000 1.113 209 F CA 2.160 59.652 58.000 -0.846 0.000 1.214 209 F CB -0.662 37.917 39.000 -0.702 0.000 0.978 209 F HN -0.073 nan 8.300 nan 0.000 0.474 210 T N -1.054 113.308 114.554 -0.320 0.000 2.737 210 T HA -0.262 4.084 4.350 -0.007 0.000 0.269 210 T C 1.139 175.476 174.700 -0.604 0.000 1.040 210 T CA 2.120 63.960 62.100 -0.433 0.000 1.142 210 T CB -0.559 68.166 68.868 -0.238 0.000 0.861 210 T HN 0.405 nan 8.240 nan 0.000 0.456 211 H N 0.204 118.986 119.070 -0.482 0.000 2.517 211 H HA 0.227 4.779 4.556 -0.007 0.000 0.282 211 H C 1.998 177.163 175.328 -0.272 0.000 1.023 211 H CA -0.076 55.741 56.048 -0.385 0.000 1.169 211 H CB 0.052 29.524 29.762 -0.483 0.000 1.454 211 H HN 0.352 nan 8.280 nan 0.000 0.556 212 R N 0.272 120.589 120.500 -0.305 0.000 2.152 212 R HA -0.099 4.236 4.340 -0.007 0.000 0.232 212 R C 0.337 176.501 176.300 -0.226 0.000 1.117 212 R CA 0.851 56.802 56.100 -0.247 0.000 0.981 212 R CB -0.432 29.592 30.300 -0.459 0.000 0.870 212 R HN 0.165 nan 8.270 nan 0.000 0.451 213 N N 1.888 120.407 118.700 -0.300 0.000 2.513 213 N HA -0.057 4.679 4.740 -0.007 0.000 0.268 213 N C 0.964 176.346 175.510 -0.213 0.000 1.180 213 N CA -0.216 52.683 53.050 -0.252 0.000 0.948 213 N CB 1.150 39.477 38.487 -0.266 0.000 1.083 213 N HN 0.295 nan 8.380 nan 0.000 0.455 214 K N 2.773 123.016 120.400 -0.262 0.000 2.148 214 K HA -0.171 4.145 4.320 -0.007 0.000 0.204 214 K C 0.677 177.107 176.600 -0.282 0.000 1.050 214 K CA 1.433 57.551 56.287 -0.281 0.000 0.942 214 K CB -0.231 32.050 32.500 -0.364 0.000 0.724 214 K HN 0.683 nan 8.250 nan 0.000 0.446 215 H N 0.570 119.578 119.070 -0.103 0.000 2.428 215 H HA 0.100 4.652 4.556 -0.005 0.000 0.296 215 H C 1.860 177.140 175.328 -0.080 0.000 1.062 215 H CA 0.900 56.895 56.048 -0.089 0.000 1.350 215 H CB 0.242 29.940 29.762 -0.108 0.000 1.403 215 H HN 0.095 nan 8.280 nan 0.000 0.533 216 K N 0.750 121.123 120.400 -0.045 0.000 2.057 216 K HA -0.065 4.250 4.320 -0.007 0.000 0.206 216 K C 2.152 178.769 176.600 0.029 0.000 1.050 216 K CA 0.656 56.877 56.287 -0.110 0.000 0.935 216 K CB -0.328 31.922 32.500 -0.418 0.000 0.715 216 K HN 0.310 nan 8.250 nan 0.000 0.439 217 L N 0.406 121.645 121.223 0.027 0.000 2.012 217 L HA -0.192 4.144 4.340 -0.007 0.000 0.210 217 L C 2.759 179.686 176.870 0.095 0.000 1.073 217 L CA 1.235 56.125 54.840 0.084 0.000 0.748 217 L CB -0.396 41.683 42.059 0.033 0.000 0.891 217 L HN 0.182 nan 8.230 nan 0.000 0.431 218 M N -0.359 119.293 119.600 0.087 0.000 2.106 218 M HA -0.268 4.208 4.480 -0.007 0.000 0.259 218 M C 2.288 178.670 176.300 0.137 0.000 1.068 218 M CA 2.157 57.545 55.300 0.147 0.000 1.100 218 M CB -0.205 32.461 32.600 0.110 0.000 1.351 218 M HN 0.305 nan 8.290 nan 0.000 0.404 219 A N -0.252 122.630 122.820 0.104 0.000 2.076 219 A HA -0.140 4.175 4.320 -0.007 0.000 0.220 219 A C 1.957 179.605 177.584 0.107 0.000 1.160 219 A CA 1.309 53.403 52.037 0.095 0.000 0.653 219 A CB -0.954 18.093 19.000 0.078 0.000 0.801 219 A HN 0.598 nan 8.150 nan 0.000 0.455 220 L N -0.821 120.474 121.223 0.119 0.000 2.395 220 L HA 0.134 4.470 4.340 -0.007 0.000 0.218 220 L C 0.142 177.058 176.870 0.078 0.000 1.130 220 L CA 0.248 55.152 54.840 0.106 0.000 0.826 220 L CB -0.152 41.974 42.059 0.112 0.000 0.941 220 L HN 0.280 nan 8.230 nan 0.000 0.451 221 I N 0.538 121.163 120.570 0.091 0.000 2.297 221 I HA 0.095 4.261 4.170 -0.007 0.000 0.291 221 I C -0.448 175.735 176.117 0.109 0.000 1.033 221 I CA -0.147 61.197 61.300 0.073 0.000 1.253 221 I CB 0.983 39.027 38.000 0.074 0.000 1.396 221 I HN -0.113 nan 8.210 nan 0.000 0.476 222 D N 6.640 127.080 120.400 0.066 0.000 2.464 222 D HA 0.214 4.850 4.640 -0.007 0.000 0.243 222 D C 0.583 176.914 176.300 0.052 0.000 1.104 222 D CA -0.389 53.654 54.000 0.071 0.000 0.883 222 D CB 1.673 42.502 40.800 0.048 0.000 1.050 222 D HN 0.212 nan 8.370 nan 0.000 0.524 223 V N 5.112 125.079 119.914 0.088 0.000 2.323 223 V HA -0.049 4.067 4.120 -0.007 0.000 0.244 223 V C -0.798 175.323 176.094 0.044 0.000 1.041 223 V CA 1.161 63.495 62.300 0.055 0.000 1.025 223 V CB -1.040 30.857 31.823 0.123 0.000 0.656 223 V HN 0.478 nan 8.190 nan 0.000 0.451 224 P HA -0.177 nan 4.420 nan 0.000 0.216 224 P C 1.586 178.898 177.300 0.020 0.000 1.150 224 P CA 1.395 64.517 63.100 0.036 0.000 0.843 224 P CB -0.032 31.690 31.700 0.037 0.000 0.787 225 Q N -1.988 117.823 119.800 0.018 0.000 2.392 225 Q HA 0.203 4.539 4.340 -0.007 0.000 0.203 225 Q C 0.594 176.592 176.000 -0.003 0.000 0.917 225 Q CA 0.096 55.902 55.803 0.006 0.000 0.939 225 Q CB -0.096 28.647 28.738 0.008 0.000 1.063 225 Q HN 0.309 nan 8.270 nan 0.000 0.516 226 M N 1.328 120.926 119.600 -0.003 0.000 2.249 226 M HA -0.185 4.290 4.480 -0.007 0.000 0.198 226 M C -0.624 175.665 176.300 -0.017 0.000 0.394 226 M CA 0.578 55.868 55.300 -0.016 0.000 0.427 226 M CB -1.077 31.510 32.600 -0.021 0.000 1.307 226 M HN -0.127 nan 8.290 nan 0.000 0.924 227 K N 2.089 122.485 120.400 -0.007 0.000 2.430 227 K HA 0.121 4.437 4.320 -0.007 0.000 0.280 227 K C -1.966 174.634 176.600 -0.000 0.000 1.063 227 K CA -0.546 55.739 56.287 -0.004 0.000 1.071 227 K CB 0.113 32.620 32.500 0.013 0.000 0.899 227 K HN 0.216 nan 8.250 nan 0.000 0.473 228 P HA 0.195 nan 4.420 nan 0.000 0.275 228 P C -0.519 176.838 177.300 0.094 0.000 1.227 228 P CA -0.138 62.977 63.100 0.026 0.000 0.781 228 P CB 0.821 32.493 31.700 -0.047 0.000 0.906 229 L N 1.753 123.073 121.223 0.161 0.000 2.350 229 L HA 0.466 4.801 4.340 -0.007 0.000 0.260 229 L C -0.037 176.996 176.870 0.272 0.000 1.015 229 L CA -1.504 53.449 54.840 0.188 0.000 0.821 229 L CB 2.113 44.228 42.059 0.092 0.000 1.370 229 L HN 0.092 nan 8.230 nan 0.000 0.416 230 V N -0.239 119.787 119.914 0.188 0.000 2.614 230 V HA 0.242 4.358 4.120 -0.007 0.000 0.291 230 V C -0.616 175.557 176.094 0.132 0.000 1.049 230 V CA -0.246 62.066 62.300 0.020 0.000 1.038 230 V CB 0.649 32.419 31.823 -0.089 0.000 0.980 230 V HN 0.635 nan 8.190 nan 0.000 0.481 231 H N 2.815 121.890 119.070 0.008 0.000 2.759 231 H HA 0.648 5.200 4.556 -0.007 0.000 0.354 231 H C -1.327 174.080 175.328 0.132 0.000 1.074 231 H CA -0.763 55.346 56.048 0.101 0.000 1.226 231 H CB 1.974 31.860 29.762 0.208 0.000 1.648 231 H HN 0.410 nan 8.280 nan 0.000 0.529 232 V N 4.585 124.399 119.914 -0.167 0.000 2.350 232 V HA 0.479 4.595 4.120 -0.007 0.000 0.285 232 V C -0.254 175.572 176.094 -0.447 0.000 1.014 232 V CA -0.397 61.771 62.300 -0.219 0.000 0.831 232 V CB 0.997 32.742 31.823 -0.130 0.000 1.000 232 V HN 0.794 nan 8.190 nan 0.000 0.433 233 S N 3.117 118.525 115.700 -0.487 0.000 2.541 233 S HA 0.609 5.075 4.470 -0.007 0.000 0.280 233 S C 1.177 175.555 174.600 -0.369 0.000 1.112 233 S CA 0.175 58.043 58.200 -0.554 0.000 0.925 233 S CB 1.981 64.641 63.200 -0.899 0.000 1.067 233 S HN 0.875 nan 8.310 nan 0.000 0.479 234 G N 2.965 111.591 108.800 -0.290 0.000 2.470 234 G HA2 -0.121 3.834 3.960 -0.007 0.000 0.220 234 G HA3 -0.121 3.834 3.960 -0.007 0.000 0.220 234 G C 1.239 176.046 174.900 -0.154 0.000 1.121 234 G CA 0.584 45.564 45.100 -0.199 0.000 0.766 234 G HN 0.662 nan 8.290 nan 0.000 0.553 235 M N -0.187 119.270 119.600 -0.239 0.000 2.374 235 M HA 0.122 4.598 4.480 -0.007 0.000 0.264 235 M C 2.081 178.342 176.300 -0.066 0.000 1.067 235 M CA 0.779 55.970 55.300 -0.182 0.000 1.103 235 M CB -0.817 31.618 32.600 -0.275 0.000 1.402 235 M HN 0.357 nan 8.290 nan 0.000 0.444 236 F N 0.714 120.594 119.950 -0.116 0.000 2.456 236 F HA 0.182 4.704 4.527 -0.008 0.000 0.298 236 F C 1.465 177.105 175.800 -0.265 0.000 1.104 236 F CA 0.060 57.956 58.000 -0.172 0.000 1.435 236 F CB -0.016 38.833 39.000 -0.252 0.000 1.078 236 F HN 0.338 nan 8.300 nan 0.000 0.546 237 G N 0.162 108.950 108.800 -0.021 0.000 2.721 237 G HA2 -0.042 3.914 3.960 -0.007 0.000 0.686 237 G HA3 -0.042 3.914 3.960 -0.007 0.000 0.686 237 G C 0.445 175.237 174.900 -0.180 0.000 1.236 237 G CA -0.618 44.458 45.100 -0.040 0.000 0.786 237 G HN 0.322 nan 8.290 nan 0.000 0.616 238 A N 2.299 125.125 122.820 0.009 0.000 1.972 238 A HA 0.013 4.329 4.320 -0.007 0.000 0.219 238 A C 2.050 179.641 177.584 0.012 0.000 1.169 238 A CA 2.365 54.419 52.037 0.029 0.000 0.635 238 A CB -0.689 18.371 19.000 0.100 0.000 0.810 238 A HN 1.914 nan 8.150 nan 0.000 0.446 239 W N 0.573 121.900 121.300 0.045 0.000 2.632 239 W HA -0.067 4.589 4.660 -0.007 0.000 0.248 239 W C 0.294 176.833 176.519 0.035 0.000 1.259 239 W CA 0.789 58.156 57.345 0.037 0.000 1.288 239 W CB -0.460 29.016 29.460 0.027 0.000 1.136 239 W HN 0.424 nan 8.180 nan 0.000 0.640 240 R N 0.203 120.325 120.500 -0.630 0.000 2.668 240 R HA 0.365 4.701 4.340 -0.007 0.000 0.435 240 R C 1.112 177.250 176.300 -0.270 0.000 1.059 240 R CA 0.071 55.870 56.100 -0.502 0.000 1.073 240 R CB -0.049 29.740 30.300 -0.852 0.000 1.401 240 R HN -0.003 nan 8.270 nan 0.000 0.590 241 G N 1.788 110.533 108.800 -0.091 0.000 2.321 241 G HA2 -0.420 3.535 3.960 -0.007 0.000 0.287 241 G HA3 -0.420 3.535 3.960 -0.007 0.000 0.287 241 G C -0.114 174.756 174.900 -0.050 0.000 1.018 241 G CA 0.659 45.805 45.100 0.077 0.000 0.855 241 G HN 0.680 nan 8.290 nan 0.000 0.507 242 N N -1.899 116.714 118.700 -0.145 0.000 2.747 242 N HA -0.176 4.559 4.740 -0.007 0.000 0.249 242 N C 0.132 175.619 175.510 -0.039 0.000 1.107 242 N CA 1.332 54.317 53.050 -0.108 0.000 0.707 242 N CB -1.029 37.357 38.487 -0.168 0.000 1.054 242 N HN 0.644 nan 8.380 nan 0.000 0.555 243 T N -1.017 113.444 114.554 -0.156 0.000 2.893 243 T HA 0.732 5.077 4.350 -0.007 0.000 0.293 243 T C -0.466 173.942 174.700 -0.487 0.000 1.027 243 T CA -0.582 61.383 62.100 -0.225 0.000 0.988 243 T CB 2.510 71.213 68.868 -0.276 0.000 1.043 243 T HN 0.094 nan 8.240 nan 0.000 0.461 244 S N 0.240 115.627 115.700 -0.521 0.000 2.656 244 S HA 0.641 5.106 4.470 -0.007 0.000 0.273 244 S C -1.837 172.550 174.600 -0.355 0.000 1.168 244 S CA -0.760 57.090 58.200 -0.584 0.000 0.817 244 S CB 1.011 63.642 63.200 -0.950 0.000 1.146 244 S HN 0.582 nan 8.310 nan 0.000 0.475 245 W N 3.176 124.393 121.300 -0.138 0.000 2.338 245 W HA 0.534 5.189 4.660 -0.008 0.000 0.307 245 W C -0.004 176.495 176.519 -0.034 0.000 1.167 245 W CA -0.617 56.694 57.345 -0.056 0.000 1.208 245 W CB 1.082 30.508 29.460 -0.057 0.000 1.228 245 W HN 0.585 nan 8.180 nan 0.000 0.499 246 V N 0.786 120.849 119.914 0.247 0.000 2.919 246 V HA 0.973 5.088 4.120 -0.007 0.000 0.316 246 V C -0.494 175.657 176.094 0.095 0.000 1.077 246 V CA -1.317 61.079 62.300 0.159 0.000 0.977 246 V CB 1.322 33.243 31.823 0.163 0.000 1.039 246 V HN 0.547 nan 8.190 nan 0.000 0.441 247 A N 3.121 125.965 122.820 0.041 0.000 2.393 247 A HA 0.946 5.261 4.320 -0.007 0.000 0.306 247 A C -3.047 174.510 177.584 -0.045 0.000 1.050 247 A CA -1.857 50.178 52.037 -0.003 0.000 0.724 247 A CB 1.959 20.954 19.000 -0.009 0.000 1.248 247 A HN 0.772 nan 8.150 nan 0.000 0.424 248 P HA 0.360 nan 4.420 nan 0.000 0.286 248 P C -0.023 177.210 177.300 -0.112 0.000 1.269 248 P CA -0.124 62.884 63.100 -0.153 0.000 0.787 248 P CB 1.512 33.087 31.700 -0.208 0.000 0.920 249 L N 1.990 123.142 121.223 -0.118 0.000 2.547 249 L HA 0.463 4.798 4.340 -0.007 0.000 0.218 249 L C 0.906 177.743 176.870 -0.055 0.000 1.048 249 L CA 0.550 55.353 54.840 -0.061 0.000 0.859 249 L CB 0.248 42.288 42.059 -0.032 0.000 1.128 249 L HN 0.470 nan 8.230 nan 0.000 0.483 250 A N -2.013 120.741 122.820 -0.111 0.000 2.608 250 A HA 0.464 4.779 4.320 -0.007 0.000 0.292 250 A C -2.359 175.126 177.584 -0.165 0.000 1.066 250 A CA -0.566 51.439 52.037 -0.053 0.000 0.676 250 A CB 0.240 19.243 19.000 0.004 0.000 1.277 250 A HN 0.047 nan 8.150 nan 0.000 0.413 251 W N 1.295 122.566 121.300 -0.047 0.000 2.313 251 W HA 0.428 5.085 4.660 -0.006 0.000 0.328 251 W C 0.989 177.475 176.519 -0.055 0.000 1.197 251 W CA 0.527 57.841 57.345 -0.052 0.000 1.235 251 W CB 0.509 29.947 29.460 -0.037 0.000 1.158 251 W HN 0.710 nan 8.180 nan 0.000 0.578 252 H N 5.422 124.514 119.070 0.036 0.000 3.064 252 H HA -0.047 4.504 4.556 -0.008 0.000 0.329 252 H C -1.261 174.105 175.328 0.064 0.000 1.020 252 H CA -0.089 55.925 56.048 -0.056 0.000 1.402 252 H CB 1.211 30.884 29.762 -0.149 0.000 1.379 252 H HN 0.199 nan 8.280 nan 0.000 0.594 253 P HA -0.019 nan 4.420 nan 0.000 0.241 253 P C 0.715 178.086 177.300 0.118 0.000 1.191 253 P CA 0.750 63.857 63.100 0.011 0.000 0.771 253 P CB 0.670 32.342 31.700 -0.048 0.000 0.929 254 E N -0.537 119.866 120.200 0.339 0.000 2.378 254 E HA 0.071 4.417 4.350 -0.007 0.000 0.200 254 E C 0.637 177.395 176.600 0.263 0.000 0.882 254 E CA -0.028 56.564 56.400 0.320 0.000 1.061 254 E CB -0.329 29.581 29.700 0.350 0.000 1.049 254 E HN -0.106 nan 8.360 nan 0.000 0.494 255 N N 1.306 120.159 118.700 0.255 0.000 2.405 255 N HA 0.013 4.749 4.740 -0.007 0.000 0.260 255 N C 0.500 176.054 175.510 0.074 0.000 1.152 255 N CA 0.164 53.194 53.050 -0.033 0.000 0.948 255 N CB 0.616 38.861 38.487 -0.403 0.000 1.111 255 N HN 0.095 nan 8.380 nan 0.000 0.485 256 R N 3.080 123.615 120.500 0.059 0.000 2.241 256 R HA 0.054 4.390 4.340 -0.007 0.000 0.224 256 R C 0.299 176.634 176.300 0.059 0.000 1.101 256 R CA 1.105 57.221 56.100 0.026 0.000 0.995 256 R CB 0.186 30.460 30.300 -0.043 0.000 0.870 256 R HN 0.561 nan 8.270 nan 0.000 0.463 257 N N -0.560 118.186 118.700 0.077 0.000 2.236 257 N HA 0.083 4.818 4.740 -0.007 0.000 0.196 257 N C -0.750 174.827 175.510 0.112 0.000 1.114 257 N CA 0.297 53.414 53.050 0.111 0.000 0.859 257 N CB 1.350 39.865 38.487 0.047 0.000 0.982 257 N HN 0.072 nan 8.380 nan 0.000 0.493 258 A N 1.065 123.903 122.820 0.030 0.000 2.288 258 A HA 0.527 4.843 4.320 -0.007 0.000 0.320 258 A C -0.345 177.119 177.584 -0.200 0.000 1.217 258 A CA -0.537 51.341 52.037 -0.265 0.000 0.840 258 A CB 1.528 20.198 19.000 -0.550 0.000 1.179 258 A HN -0.018 nan 8.150 nan 0.000 0.504 259 V N 4.370 123.969 119.914 -0.524 0.000 2.513 259 V HA 0.596 4.712 4.120 -0.007 0.000 0.299 259 V C -0.524 175.244 176.094 -0.543 0.000 1.035 259 V CA -0.807 61.008 62.300 -0.809 0.000 0.889 259 V CB 1.361 32.336 31.823 -1.412 0.000 0.988 259 V HN 0.692 nan 8.190 nan 0.000 0.440 260 I N 8.028 128.330 120.570 -0.447 0.000 2.308 260 I HA 0.306 4.471 4.170 -0.007 0.000 0.293 260 I C 0.285 176.274 176.117 -0.214 0.000 1.078 260 I CA 0.145 61.264 61.300 -0.302 0.000 1.292 260 I CB 0.844 38.716 38.000 -0.214 0.000 1.423 260 I HN 0.441 nan 8.210 nan 0.000 0.493 261 M N 5.819 125.325 119.600 -0.158 0.000 2.409 261 M HA 0.466 4.942 4.480 -0.007 0.000 0.329 261 M C -0.378 175.932 176.300 0.016 0.000 1.180 261 M CA -0.798 54.451 55.300 -0.085 0.000 1.053 261 M CB 2.038 34.588 32.600 -0.083 0.000 1.586 261 M HN 0.141 nan 8.290 nan 0.000 0.461 262 V N 1.417 121.352 119.914 0.034 0.000 2.483 262 V HA 0.182 4.297 4.120 -0.007 0.000 0.295 262 V C -0.358 175.799 176.094 0.105 0.000 1.035 262 V CA -0.758 61.585 62.300 0.071 0.000 0.896 262 V CB 1.816 33.663 31.823 0.041 0.000 0.986 262 V HN 0.708 nan 8.190 nan 0.000 0.447 263 D N 3.807 124.289 120.400 0.137 0.000 2.352 263 D HA 0.202 4.837 4.640 -0.007 0.000 0.245 263 D C 0.924 177.262 176.300 0.063 0.000 1.224 263 D CA 0.061 54.134 54.000 0.121 0.000 0.879 263 D CB 1.015 41.916 40.800 0.167 0.000 1.057 263 D HN 0.449 nan 8.370 nan 0.000 0.491 264 L N 2.839 124.094 121.223 0.054 0.000 2.465 264 L HA -0.030 4.306 4.340 -0.007 0.000 0.224 264 L C 2.033 178.916 176.870 0.022 0.000 1.145 264 L CA 0.609 55.465 54.840 0.027 0.000 0.834 264 L CB -0.093 41.992 42.059 0.042 0.000 0.944 264 L HN 0.419 nan 8.230 nan 0.000 0.451 265 A N -0.204 122.657 122.820 0.067 0.000 2.218 265 A HA 0.273 4.588 4.320 -0.007 0.000 0.209 265 A C 1.469 179.188 177.584 0.227 0.000 1.168 265 A CA 0.538 52.672 52.037 0.161 0.000 0.804 265 A CB -0.406 18.635 19.000 0.070 0.000 0.834 265 A HN 0.339 nan 8.150 nan 0.000 0.482 266 G N -0.811 108.079 108.800 0.151 0.000 2.489 266 G HA2 0.335 4.290 3.960 -0.007 0.000 0.271 266 G HA3 0.335 4.290 3.960 -0.007 0.000 0.271 266 G C -0.783 174.251 174.900 0.223 0.000 1.427 266 G CA -0.145 45.059 45.100 0.172 0.000 1.057 266 G HN 0.145 nan 8.290 nan 0.000 0.532 267 D N 0.051 120.549 120.400 0.164 0.000 2.441 267 D HA 0.200 4.835 4.640 -0.007 0.000 0.231 267 D C 1.337 177.695 176.300 0.096 0.000 1.073 267 D CA -0.465 53.625 54.000 0.150 0.000 0.850 267 D CB 1.071 41.938 40.800 0.111 0.000 1.062 267 D HN 0.300 nan 8.370 nan 0.000 0.524 268 I N 0.553 121.168 120.570 0.075 0.000 3.684 268 I HA 0.044 4.210 4.170 -0.007 0.000 0.304 268 I C 1.458 177.597 176.117 0.036 0.000 1.278 268 I CA -0.212 61.114 61.300 0.043 0.000 1.272 268 I CB 0.180 38.188 38.000 0.013 0.000 1.029 268 I HN -0.012 nan 8.210 nan 0.000 0.458 269 S N 2.658 118.385 115.700 0.045 0.000 2.359 269 S HA -0.040 4.426 4.470 -0.007 0.000 0.224 269 S C -0.287 174.329 174.600 0.026 0.000 1.035 269 S CA 1.672 59.893 58.200 0.034 0.000 1.018 269 S CB -1.298 61.924 63.200 0.038 0.000 0.876 269 S HN 0.465 nan 8.310 nan 0.000 0.448 270 P HA -0.076 nan 4.420 nan 0.000 0.221 270 P C 1.206 178.516 177.300 0.016 0.000 1.145 270 P CA 0.913 64.026 63.100 0.022 0.000 0.795 270 P CB -0.232 31.485 31.700 0.027 0.000 0.775 271 L N -1.461 119.774 121.223 0.021 0.000 2.023 271 L HA -0.120 4.216 4.340 -0.007 0.000 0.205 271 L C 2.720 179.595 176.870 0.009 0.000 1.073 271 L CA 1.264 56.114 54.840 0.016 0.000 0.745 271 L CB -1.084 40.987 42.059 0.021 0.000 0.900 271 L HN -0.082 nan 8.230 nan 0.000 0.435 272 L N -0.377 120.852 121.223 0.010 0.000 1.994 272 L HA -0.193 4.143 4.340 -0.007 0.000 0.208 272 L C 2.492 179.365 176.870 0.004 0.000 1.071 272 L CA 1.485 56.328 54.840 0.006 0.000 0.745 272 L CB -0.591 41.472 42.059 0.006 0.000 0.892 272 L HN 0.201 nan 8.230 nan 0.000 0.431 273 E N -0.139 120.064 120.200 0.006 0.000 2.072 273 E HA -0.018 4.328 4.350 -0.007 0.000 0.190 273 E C 0.553 177.153 176.600 -0.000 0.000 0.982 273 E CA 0.539 56.941 56.400 0.004 0.000 0.803 273 E CB 0.074 29.778 29.700 0.007 0.000 0.755 273 E HN 0.284 nan 8.360 nan 0.000 0.453 274 L N 1.163 122.385 121.223 -0.001 0.000 2.387 274 L HA 0.208 4.543 4.340 -0.007 0.000 0.266 274 L C 0.118 176.980 176.870 -0.013 0.000 1.059 274 L CA -0.922 53.913 54.840 -0.008 0.000 0.801 274 L CB 0.956 43.010 42.059 -0.008 0.000 1.223 274 L HN 0.068 nan 8.230 nan 0.000 0.456 275 D N -1.308 119.080 120.400 -0.020 0.000 2.466 275 D HA 0.232 4.868 4.640 -0.007 0.000 0.262 275 D C 0.566 176.842 176.300 -0.040 0.000 1.177 275 D CA -0.555 53.429 54.000 -0.026 0.000 1.035 275 D CB 0.890 41.675 40.800 -0.024 0.000 1.105 275 D HN 0.382 nan 8.370 nan 0.000 0.551 276 S N -0.539 115.133 115.700 -0.048 0.000 2.357 276 S HA -0.139 4.327 4.470 -0.007 0.000 0.221 276 S C 1.248 175.788 174.600 -0.100 0.000 1.031 276 S CA 0.974 59.131 58.200 -0.071 0.000 0.982 276 S CB -0.479 62.682 63.200 -0.064 0.000 0.853 276 S HN 0.511 nan 8.310 nan 0.000 0.458 277 D N 1.695 122.044 120.400 -0.085 0.000 2.106 277 D HA -0.093 4.543 4.640 -0.007 0.000 0.191 277 D C 2.143 178.384 176.300 -0.099 0.000 0.997 277 D CA 1.643 55.586 54.000 -0.096 0.000 0.834 277 D CB -0.929 39.831 40.800 -0.066 0.000 0.956 277 D HN 0.340 nan 8.370 nan 0.000 0.448 278 T N 1.457 115.969 114.554 -0.070 0.000 2.570 278 T HA -0.186 4.159 4.350 -0.007 0.000 0.266 278 T C 2.281 176.936 174.700 -0.075 0.000 1.071 278 T CA 1.052 63.117 62.100 -0.058 0.000 1.172 278 T CB -0.704 68.142 68.868 -0.037 0.000 0.864 278 T HN 0.130 nan 8.240 nan 0.000 0.421 279 L N 0.483 121.659 121.223 -0.080 0.000 2.129 279 L HA -0.143 4.192 4.340 -0.007 0.000 0.212 279 L C 2.907 179.684 176.870 -0.155 0.000 1.087 279 L CA 1.337 56.124 54.840 -0.088 0.000 0.757 279 L CB -0.530 41.483 42.059 -0.076 0.000 0.896 279 L HN 0.196 nan 8.230 nan 0.000 0.434 280 R N 0.288 120.649 120.500 -0.232 0.000 2.091 280 R HA -0.195 4.140 4.340 -0.007 0.000 0.238 280 R C 1.923 177.942 176.300 -0.468 0.000 1.136 280 R CA 1.858 57.709 56.100 -0.416 0.000 0.959 280 R CB -0.008 30.037 30.300 -0.424 0.000 0.856 280 R HN 0.438 nan 8.270 nan 0.000 0.437 281 E N -1.120 118.928 120.200 -0.252 0.000 2.415 281 E HA -0.064 4.281 4.350 -0.007 0.000 0.197 281 E C 1.798 178.399 176.600 0.002 0.000 1.007 281 E CA -0.067 56.269 56.400 -0.106 0.000 0.890 281 E CB 0.297 29.963 29.700 -0.056 0.000 0.891 281 E HN 0.090 nan 8.360 nan 0.000 0.496 282 R N 1.224 121.708 120.500 -0.027 0.000 2.081 282 R HA -0.139 4.197 4.340 -0.007 0.000 0.235 282 R C 2.082 178.409 176.300 0.044 0.000 1.131 282 R CA 1.026 57.132 56.100 0.010 0.000 0.960 282 R CB -0.466 29.831 30.300 -0.005 0.000 0.856 282 R HN 0.177 nan 8.270 nan 0.000 0.436 283 L N -0.651 120.592 121.223 0.032 0.000 2.109 283 L HA -0.048 4.288 4.340 -0.007 0.000 0.207 283 L C 1.561 178.568 176.870 0.228 0.000 1.086 283 L CA 1.662 56.562 54.840 0.100 0.000 0.760 283 L CB -0.672 41.417 42.059 0.050 0.000 0.910 283 L HN 0.154 nan 8.230 nan 0.000 0.437 284 Y N 0.269 120.559 120.300 -0.016 0.000 2.130 284 Y HA -0.004 4.542 4.550 -0.007 0.000 0.287 284 Y C 1.457 177.364 175.900 0.012 0.000 1.124 284 Y CA 1.047 59.146 58.100 -0.002 0.000 1.118 284 Y CB -1.224 37.227 38.460 -0.015 0.000 0.994 284 Y HN 0.119 nan 8.280 nan 0.000 0.497 285 T N 1.681 116.345 114.554 0.184 0.000 3.945 285 T HA 0.548 4.894 4.350 -0.007 0.000 0.306 285 T C 0.188 174.933 174.700 0.076 0.000 1.475 285 T CA -0.207 61.953 62.100 0.101 0.000 1.177 285 T CB -0.557 68.359 68.868 0.080 0.000 1.272 285 T HN 0.278 nan 8.240 nan 0.000 0.930 286 A N 2.387 125.251 122.820 0.073 0.000 2.322 286 A HA 0.568 4.884 4.320 -0.007 0.000 0.269 286 A C 1.017 178.630 177.584 0.049 0.000 1.094 286 A CA -0.740 51.336 52.037 0.066 0.000 0.807 286 A CB 0.226 19.272 19.000 0.076 0.000 1.047 286 A HN 0.679 nan 8.150 nan 0.000 0.487 287 K N 0.059 120.485 120.400 0.044 0.000 3.407 287 K HA -0.168 4.148 4.320 -0.007 0.000 0.312 287 K C 0.674 177.287 176.600 0.022 0.000 1.302 287 K CA 1.497 57.803 56.287 0.031 0.000 0.931 287 K CB -2.283 30.235 32.500 0.030 0.000 1.257 287 K HN 0.745 nan 8.250 nan 0.000 0.454 288 T N -0.078 114.491 114.554 0.025 0.000 3.023 288 T HA 0.016 4.362 4.350 -0.007 0.000 0.249 288 T C 0.076 174.786 174.700 0.017 0.000 1.050 288 T CA 0.391 62.503 62.100 0.020 0.000 1.088 288 T CB 0.239 69.121 68.868 0.023 0.000 0.946 288 T HN 0.122 nan 8.240 nan 0.000 0.480 289 D N 1.364 121.776 120.400 0.020 0.000 2.329 289 D HA 0.621 5.257 4.640 -0.007 0.000 0.232 289 D C -0.588 175.720 176.300 0.014 0.000 1.088 289 D CA -0.080 53.930 54.000 0.016 0.000 0.835 289 D CB 0.884 41.695 40.800 0.019 0.000 1.078 289 D HN 0.197 nan 8.370 nan 0.000 0.495 294 A N 0.587 123.424 122.820 0.028 0.000 2.386 294 A HA 0.747 5.063 4.320 -0.007 0.000 0.248 294 A C 0.889 178.503 177.584 0.050 0.000 1.082 294 A CA 0.088 52.148 52.037 0.039 0.000 0.789 294 A CB 0.313 19.339 19.000 0.045 0.000 1.025 294 A HN 0.293 nan 8.150 nan 0.000 0.490 295 A N 0.902 123.760 122.820 0.064 0.000 2.466 295 A HA 0.455 4.770 4.320 -0.007 0.000 0.238 295 A C 0.200 177.834 177.584 0.084 0.000 1.074 295 A CA -0.194 51.891 52.037 0.079 0.000 0.774 295 A CB -0.141 18.921 19.000 0.102 0.000 1.015 295 A HN 1.149 nan 8.150 nan 0.000 0.498 296 V N 4.280 124.244 119.914 0.084 0.000 2.405 296 V HA 0.236 4.352 4.120 -0.007 0.000 0.264 296 V C -1.744 174.417 176.094 0.113 0.000 1.048 296 V CA -0.788 61.562 62.300 0.082 0.000 0.966 296 V CB 0.816 32.676 31.823 0.062 0.000 1.015 296 V HN 0.808 nan 8.190 nan 0.000 0.477 297 P HA 0.281 nan 4.420 nan 0.000 0.225 297 P C -0.749 176.641 177.300 0.149 0.000 1.813 297 P CA 0.009 63.192 63.100 0.139 0.000 1.013 297 P CB 0.302 32.072 31.700 0.117 0.000 1.961 298 V N 2.850 122.865 119.914 0.169 0.000 2.610 298 V HA 0.380 4.496 4.120 -0.007 0.000 0.298 298 V C -0.113 176.101 176.094 0.200 0.000 1.067 298 V CA -0.647 61.757 62.300 0.173 0.000 0.894 298 V CB 2.436 34.365 31.823 0.177 0.000 1.015 298 V HN 0.332 nan 8.190 nan 0.000 0.432 299 K N 5.050 125.544 120.400 0.157 0.000 2.464 299 K HA 0.772 5.088 4.320 -0.007 0.000 0.253 299 K C -1.319 175.278 176.600 -0.005 0.000 0.933 299 K CA -0.905 55.450 56.287 0.113 0.000 0.801 299 K CB 2.443 34.993 32.500 0.083 0.000 1.271 299 K HN 0.481 nan 8.250 nan 0.000 0.430 300 L N 2.579 123.765 121.223 -0.062 0.000 2.453 300 L HA 0.224 4.560 4.340 -0.007 0.000 0.272 300 L C -0.404 176.308 176.870 -0.263 0.000 1.182 300 L CA -0.804 53.869 54.840 -0.278 0.000 0.858 300 L CB 0.990 42.813 42.059 -0.392 0.000 1.120 300 L HN 0.405 nan 8.230 nan 0.000 0.474 301 V N 2.607 122.298 119.914 -0.371 0.000 2.417 301 V HA 0.234 4.349 4.120 -0.007 0.000 0.291 301 V C -0.615 175.275 176.094 -0.339 0.000 1.024 301 V CA -0.676 61.455 62.300 -0.282 0.000 0.861 301 V CB 1.396 32.999 31.823 -0.367 0.000 0.985 301 V HN 0.588 nan 8.190 nan 0.000 0.436 302 H N 4.847 123.849 119.070 -0.113 0.000 2.641 302 H HA 0.339 4.891 4.556 -0.007 0.000 0.295 302 H C 1.286 176.581 175.328 -0.055 0.000 1.070 302 H CA -0.547 55.451 56.048 -0.084 0.000 1.257 302 H CB 0.824 30.542 29.762 -0.073 0.000 1.393 302 H HN 0.711 nan 8.280 nan 0.000 0.464 303 I N -0.069 120.528 120.570 0.044 0.000 2.657 303 I HA -0.231 3.935 4.170 -0.007 0.000 0.261 303 I C 1.005 177.120 176.117 -0.004 0.000 1.212 303 I CA 1.176 62.488 61.300 0.020 0.000 1.453 303 I CB -0.057 37.968 38.000 0.043 0.000 1.092 303 I HN 0.427 nan 8.210 nan 0.000 0.452 304 N N 1.283 119.994 118.700 0.019 0.000 2.280 304 N HA -0.025 4.710 4.740 -0.007 0.000 0.192 304 N C 0.760 176.280 175.510 0.016 0.000 1.109 304 N CA 0.236 53.277 53.050 -0.015 0.000 0.855 304 N CB -0.127 38.344 38.487 -0.026 0.000 0.974 304 N HN 0.435 nan 8.380 nan 0.000 0.482 305 K N 0.248 120.673 120.400 0.041 0.000 2.832 305 K HA 0.266 4.582 4.320 -0.007 0.000 0.211 305 K C -0.552 176.083 176.600 0.059 0.000 1.112 305 K CA -0.271 56.038 56.287 0.038 0.000 1.108 305 K CB -0.156 32.341 32.500 -0.005 0.000 0.899 305 K HN 0.123 nan 8.250 nan 0.000 0.464 306 C N 2.226 121.565 119.300 0.066 0.000 3.744 306 C HA -0.100 4.356 4.460 -0.007 0.000 0.290 306 C C -1.855 173.202 174.990 0.111 0.000 1.385 306 C CA -0.794 58.288 59.018 0.106 0.000 2.099 306 C CB -2.253 25.596 27.740 0.181 0.000 1.359 306 C HN 0.446 nan 8.230 nan 0.000 0.629 307 P HA 0.389 nan 4.420 nan 0.000 0.275 307 P C -0.190 177.210 177.300 0.167 0.000 1.228 307 P CA 0.275 63.464 63.100 0.147 0.000 0.786 307 P CB 0.749 32.537 31.700 0.146 0.000 0.927 308 V N 4.619 124.645 119.914 0.188 0.000 2.427 308 V HA 0.195 4.311 4.120 -0.007 0.000 0.268 308 V C 0.600 176.855 176.094 0.268 0.000 1.046 308 V CA 0.168 62.584 62.300 0.192 0.000 0.970 308 V CB -0.326 31.563 31.823 0.109 0.000 1.001 308 V HN 0.380 nan 8.190 nan 0.000 0.476 309 L N 4.553 125.902 121.223 0.210 0.000 2.422 309 L HA 0.948 5.284 4.340 -0.007 0.000 0.264 309 L C -0.245 176.731 176.870 0.176 0.000 0.984 309 L CA -0.516 54.423 54.840 0.165 0.000 0.819 309 L CB 2.216 44.324 42.059 0.081 0.000 1.330 309 L HN 0.707 nan 8.230 nan 0.000 0.410 310 A N 1.997 124.884 122.820 0.112 0.000 2.594 310 A HA 0.557 4.872 4.320 -0.007 0.000 0.295 310 A C -1.228 176.384 177.584 0.046 0.000 1.071 310 A CA -0.706 51.358 52.037 0.045 0.000 0.685 310 A CB 1.710 20.619 19.000 -0.151 0.000 1.285 310 A HN 0.717 nan 8.150 nan 0.000 0.405 311 Q N 1.063 120.881 119.800 0.031 0.000 2.326 311 Q HA 0.323 4.659 4.340 -0.007 0.000 0.314 311 Q C 1.032 177.091 176.000 0.099 0.000 1.091 311 Q CA 0.361 56.199 55.803 0.058 0.000 0.974 311 Q CB 0.459 29.221 28.738 0.040 0.000 1.220 311 Q HN 1.320 nan 8.270 nan 0.000 0.398 312 A N 3.367 126.276 122.820 0.148 0.000 1.978 312 A HA -0.270 4.046 4.320 -0.007 0.000 0.220 312 A C 1.643 179.460 177.584 0.389 0.000 1.170 312 A CA 1.750 53.981 52.037 0.324 0.000 0.636 312 A CB -0.743 18.334 19.000 0.128 0.000 0.810 312 A HN 0.981 nan 8.150 nan 0.000 0.448 313 N N 0.088 118.888 118.700 0.168 0.000 2.461 313 N HA -0.082 4.654 4.740 -0.007 0.000 0.188 313 N C 1.131 176.703 175.510 0.103 0.000 1.134 313 N CA 1.574 54.705 53.050 0.135 0.000 0.878 313 N CB -1.262 37.255 38.487 0.050 0.000 0.972 313 N HN 0.466 nan 8.380 nan 0.000 0.456 314 T N -1.994 112.601 114.554 0.068 0.000 2.951 314 T HA -0.011 4.335 4.350 -0.007 0.000 0.268 314 T C 0.804 175.506 174.700 0.003 0.000 1.073 314 T CA 0.020 62.117 62.100 -0.006 0.000 1.134 314 T CB -0.290 68.520 68.868 -0.097 0.000 0.884 314 T HN 0.138 nan 8.240 nan 0.000 0.479 315 L N 3.305 124.560 121.223 0.053 0.000 2.363 315 L HA 0.356 4.692 4.340 -0.007 0.000 0.286 315 L C 0.087 177.059 176.870 0.170 0.000 1.106 315 L CA -0.490 54.349 54.840 -0.003 0.000 0.859 315 L CB 0.095 41.977 42.059 -0.294 0.000 1.223 315 L HN -0.004 nan 8.230 nan 0.000 0.446 316 R N 5.068 125.617 120.500 0.081 0.000 2.615 316 R HA 0.240 4.576 4.340 -0.007 0.000 0.270 316 R C -1.540 174.839 176.300 0.131 0.000 1.081 316 R CA -2.138 54.023 56.100 0.102 0.000 1.154 316 R CB -0.307 30.019 30.300 0.042 0.000 1.063 316 R HN 0.356 nan 8.270 nan 0.000 0.519 317 P HA -0.246 nan 4.420 nan 0.000 0.215 317 P C 1.091 178.434 177.300 0.072 0.000 1.163 317 P CA 1.349 64.519 63.100 0.115 0.000 0.894 317 P CB 0.106 31.846 31.700 0.067 0.000 0.791 318 E N -0.041 120.183 120.200 0.038 0.000 2.160 318 E HA -0.246 4.100 4.350 -0.007 0.000 0.195 318 E C 1.217 177.809 176.600 -0.013 0.000 0.991 318 E CA 1.516 57.923 56.400 0.012 0.000 0.810 318 E CB -0.650 29.053 29.700 0.005 0.000 0.742 318 E HN 0.224 nan 8.360 nan 0.000 0.466 319 D N 0.473 120.860 120.400 -0.021 0.000 2.144 319 D HA -0.072 4.564 4.640 -0.007 0.000 0.200 319 D C 1.838 178.079 176.300 -0.099 0.000 0.978 319 D CA 1.388 55.342 54.000 -0.076 0.000 0.833 319 D CB -0.241 40.504 40.800 -0.092 0.000 0.961 319 D HN 0.321 nan 8.370 nan 0.000 0.470 320 A N 1.237 124.026 122.820 -0.052 0.000 1.898 320 A HA -0.173 4.143 4.320 -0.007 0.000 0.216 320 A C 1.899 179.469 177.584 -0.024 0.000 1.181 320 A CA 1.426 53.429 52.037 -0.058 0.000 0.620 320 A CB -0.326 18.733 19.000 0.098 0.000 0.819 320 A HN -0.004 nan 8.150 nan 0.000 0.442 321 D N -0.569 119.835 120.400 0.005 0.000 2.104 321 D HA -0.172 4.464 4.640 -0.007 0.000 0.194 321 D C 2.073 178.362 176.300 -0.018 0.000 0.994 321 D CA 1.165 55.168 54.000 0.005 0.000 0.830 321 D CB -0.331 40.476 40.800 0.012 0.000 0.959 321 D HN 0.422 nan 8.370 nan 0.000 0.452 322 R N 0.055 120.528 120.500 -0.046 0.000 2.117 322 R HA -0.114 4.222 4.340 -0.007 0.000 0.243 322 R C 1.976 178.233 176.300 -0.071 0.000 1.143 322 R CA 0.962 57.020 56.100 -0.070 0.000 0.968 322 R CB -0.128 30.101 30.300 -0.118 0.000 0.863 322 R HN 0.227 nan 8.270 nan 0.000 0.444 323 L N -1.178 119.993 121.223 -0.085 0.000 2.640 323 L HA 0.266 4.601 4.340 -0.007 0.000 0.230 323 L C 1.009 177.856 176.870 -0.040 0.000 1.123 323 L CA 0.320 55.112 54.840 -0.080 0.000 0.900 323 L CB 0.718 42.689 42.059 -0.147 0.000 1.146 323 L HN 0.443 nan 8.230 nan 0.000 0.484 324 G N 1.375 110.169 108.800 -0.010 0.000 2.176 324 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.252 324 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.252 324 G C 0.119 175.040 174.900 0.034 0.000 1.024 324 G CA -0.119 45.001 45.100 0.034 0.000 0.755 324 G HN 0.302 nan 8.290 nan 0.000 0.507 325 I N 0.476 121.042 120.570 -0.006 0.000 2.365 325 I HA 0.177 4.343 4.170 -0.007 0.000 0.291 325 I C 0.450 176.626 176.117 0.099 0.000 1.004 325 I CA -0.851 60.452 61.300 0.006 0.000 1.311 325 I CB 1.204 39.138 38.000 -0.109 0.000 1.401 325 I HN 0.087 nan 8.210 nan 0.000 0.491 326 N N 6.430 125.214 118.700 0.139 0.000 2.555 326 N HA 0.093 4.828 4.740 -0.007 0.000 0.244 326 N C 1.032 176.675 175.510 0.222 0.000 1.114 326 N CA 0.125 53.272 53.050 0.161 0.000 0.963 326 N CB 0.352 38.922 38.487 0.139 0.000 1.276 326 N HN 0.507 nan 8.380 nan 0.000 0.510 327 R N 2.080 122.718 120.500 0.230 0.000 2.094 327 R HA -0.233 4.103 4.340 -0.007 0.000 0.239 327 R C 1.347 177.672 176.300 0.043 0.000 1.137 327 R CA 1.738 57.964 56.100 0.209 0.000 0.943 327 R CB 0.033 30.434 30.300 0.167 0.000 0.850 327 R HN 0.503 nan 8.270 nan 0.000 0.433 328 Q N -0.221 119.612 119.800 0.054 0.000 2.084 328 Q HA -0.221 4.115 4.340 -0.007 0.000 0.202 328 Q C 1.834 177.865 176.000 0.052 0.000 0.978 328 Q CA 2.282 58.099 55.803 0.025 0.000 0.844 328 Q CB -0.478 28.282 28.738 0.037 0.000 0.898 328 Q HN 0.554 nan 8.270 nan 0.000 0.426 329 H N -1.214 117.864 119.070 0.013 0.000 2.387 329 H HA -0.084 4.468 4.556 -0.007 0.000 0.299 329 H C 1.804 177.138 175.328 0.010 0.000 1.090 329 H CA 1.907 57.965 56.048 0.017 0.000 1.332 329 H CB -0.460 29.325 29.762 0.038 0.000 1.386 329 H HN 0.383 nan 8.280 nan 0.000 0.516 330 C N -0.269 119.009 119.300 -0.037 0.000 2.453 330 C HA -0.053 4.402 4.460 -0.007 0.000 0.277 330 C C 2.932 177.813 174.990 -0.181 0.000 1.262 330 C CA 0.880 59.839 59.018 -0.098 0.000 1.718 330 C CB -1.101 26.676 27.740 0.061 0.000 2.031 330 C HN 0.548 nan 8.230 nan 0.000 0.480 331 L N 0.676 121.781 121.223 -0.198 0.000 2.083 331 L HA -0.169 4.167 4.340 -0.007 0.000 0.209 331 L C 2.257 179.040 176.870 -0.146 0.000 1.083 331 L CA 1.428 56.149 54.840 -0.198 0.000 0.752 331 L CB -0.743 41.200 42.059 -0.193 0.000 0.899 331 L HN 0.328 nan 8.230 nan 0.000 0.433 332 D N 0.097 120.419 120.400 -0.131 0.000 2.103 332 D HA -0.192 4.444 4.640 -0.007 0.000 0.190 332 D C 1.957 178.175 176.300 -0.137 0.000 0.997 332 D CA 1.299 55.231 54.000 -0.113 0.000 0.833 332 D CB -0.382 40.366 40.800 -0.086 0.000 0.961 332 D HN 0.230 nan 8.370 nan 0.000 0.447 333 N N 0.301 118.871 118.700 -0.217 0.000 2.223 333 N HA -0.121 4.614 4.740 -0.007 0.000 0.185 333 N C 1.830 177.274 175.510 -0.111 0.000 1.016 333 N CA 0.244 53.187 53.050 -0.179 0.000 0.863 333 N CB -0.413 37.928 38.487 -0.243 0.000 0.983 333 N HN 0.157 nan 8.380 nan 0.000 0.429 334 L N 1.723 122.876 121.223 -0.115 0.000 1.994 334 L HA -0.104 4.231 4.340 -0.007 0.000 0.208 334 L C 2.150 178.976 176.870 -0.073 0.000 1.071 334 L CA 1.824 56.610 54.840 -0.090 0.000 0.745 334 L CB -0.649 41.342 42.059 -0.113 0.000 0.892 334 L HN 0.032 nan 8.230 nan 0.000 0.431 335 K N -0.457 119.897 120.400 -0.077 0.000 2.063 335 K HA -0.190 4.125 4.320 -0.007 0.000 0.208 335 K C 2.113 178.687 176.600 -0.044 0.000 1.048 335 K CA 2.085 58.337 56.287 -0.058 0.000 0.928 335 K CB -0.269 32.197 32.500 -0.057 0.000 0.713 335 K HN 0.438 nan 8.250 nan 0.000 0.442 336 I N 1.066 121.609 120.570 -0.046 0.000 2.226 336 I HA -0.307 3.859 4.170 -0.007 0.000 0.245 336 I C 2.223 178.324 176.117 -0.027 0.000 1.100 336 I CA 1.005 62.285 61.300 -0.033 0.000 1.374 336 I CB -0.194 37.788 38.000 -0.031 0.000 1.057 336 I HN 0.183 nan 8.210 nan 0.000 0.413 337 L N 0.211 121.415 121.223 -0.032 0.000 1.994 337 L HA -0.224 4.111 4.340 -0.007 0.000 0.208 337 L C 2.843 179.701 176.870 -0.020 0.000 1.071 337 L CA 1.571 56.397 54.840 -0.023 0.000 0.745 337 L CB -0.583 41.461 42.059 -0.026 0.000 0.892 337 L HN 0.168 nan 8.230 nan 0.000 0.431 338 R N 0.211 120.696 120.500 -0.025 0.000 2.091 338 R HA -0.184 4.152 4.340 -0.007 0.000 0.238 338 R C 1.435 177.726 176.300 -0.016 0.000 1.136 338 R CA 1.404 57.491 56.100 -0.021 0.000 0.959 338 R CB -0.299 29.985 30.300 -0.027 0.000 0.856 338 R HN 0.447 nan 8.270 nan 0.000 0.437 339 E N 0.359 120.548 120.200 -0.017 0.000 2.321 339 E HA 0.053 4.399 4.350 -0.007 0.000 0.189 339 E C -0.314 176.280 176.600 -0.010 0.000 1.125 339 E CA -0.024 56.369 56.400 -0.013 0.000 1.005 339 E CB 0.130 29.822 29.700 -0.015 0.000 1.140 339 E HN 0.205 nan 8.360 nan 0.000 0.457 340 N N 0.625 119.320 118.700 -0.009 0.000 2.666 340 N HA 0.078 4.813 4.740 -0.007 0.000 0.253 340 N C -2.484 173.024 175.510 -0.003 0.000 1.621 340 N CA -0.723 52.324 53.050 -0.005 0.000 0.785 340 N CB 1.342 39.825 38.487 -0.006 0.000 1.332 340 N HN 0.031 nan 8.380 nan 0.000 0.514 341 P HA -0.014 nan 4.420 nan 0.000 0.249 341 P C 1.369 178.671 177.300 0.004 0.000 1.241 341 P CA 0.456 63.557 63.100 0.002 0.000 0.781 341 P CB 0.297 31.998 31.700 0.002 0.000 1.088 342 Q N -0.388 119.414 119.800 0.002 0.000 2.432 342 Q HA -0.002 4.333 4.340 -0.007 0.000 0.205 342 Q C 1.321 177.324 176.000 0.004 0.000 0.945 342 Q CA 1.026 56.830 55.803 0.003 0.000 0.924 342 Q CB -1.171 27.568 28.738 0.001 0.000 1.016 342 Q HN 0.116 nan 8.270 nan 0.000 0.503 343 V N 1.477 121.394 119.914 0.005 0.000 2.667 343 V HA -0.159 3.957 4.120 -0.007 0.000 0.252 343 V C 2.644 178.745 176.094 0.012 0.000 1.065 343 V CA 1.783 64.088 62.300 0.008 0.000 1.083 343 V CB -0.804 31.024 31.823 0.007 0.000 0.692 343 V HN 0.352 nan 8.190 nan 0.000 0.468 344 R N 1.152 121.659 120.500 0.011 0.000 2.062 344 R HA -0.216 4.120 4.340 -0.007 0.000 0.231 344 R C 2.390 178.702 176.300 0.020 0.000 1.136 344 R CA 2.139 58.247 56.100 0.014 0.000 0.948 344 R CB -0.180 30.128 30.300 0.013 0.000 0.845 344 R HN 0.748 nan 8.270 nan 0.000 0.430 345 E N 0.202 120.411 120.200 0.016 0.000 2.204 345 E HA -0.156 4.189 4.350 -0.007 0.000 0.194 345 E C 1.843 178.450 176.600 0.012 0.000 0.989 345 E CA 0.942 57.351 56.400 0.015 0.000 0.824 345 E CB -0.080 29.626 29.700 0.010 0.000 0.756 345 E HN 0.281 nan 8.360 nan 0.000 0.477 346 K N 0.726 121.132 120.400 0.010 0.000 2.025 346 K HA -0.088 4.228 4.320 -0.007 0.000 0.207 346 K C 2.086 178.692 176.600 0.010 0.000 1.049 346 K CA 1.350 57.639 56.287 0.003 0.000 0.933 346 K CB 0.004 32.504 32.500 0.000 0.000 0.714 346 K HN 0.043 nan 8.250 nan 0.000 0.438 347 V N 0.722 120.658 119.914 0.036 0.000 2.453 347 V HA -0.188 3.928 4.120 -0.007 0.000 0.247 347 V C 2.220 178.401 176.094 0.145 0.000 1.048 347 V CA 1.167 63.518 62.300 0.085 0.000 1.049 347 V CB -0.115 31.771 31.823 0.104 0.000 0.672 347 V HN 0.080 nan 8.190 nan 0.000 0.457 348 V N 0.779 120.748 119.914 0.091 0.000 2.282 348 V HA -0.340 3.776 4.120 -0.007 0.000 0.249 348 V C 2.763 178.894 176.094 0.061 0.000 1.057 348 V CA 2.281 64.627 62.300 0.076 0.000 1.032 348 V CB -1.268 30.574 31.823 0.033 0.000 0.645 348 V HN 0.575 nan 8.190 nan 0.000 0.447 349 A N -0.296 122.536 122.820 0.019 0.000 1.978 349 A HA -0.201 4.114 4.320 -0.007 0.000 0.220 349 A C 2.172 179.714 177.584 -0.070 0.000 1.170 349 A CA 1.981 54.006 52.037 -0.020 0.000 0.636 349 A CB -0.619 18.364 19.000 -0.028 0.000 0.810 349 A HN 0.544 nan 8.150 nan 0.000 0.448 350 I N -1.921 118.580 120.570 -0.114 0.000 2.194 350 I HA -0.289 3.877 4.170 -0.007 0.000 0.246 350 I C 1.895 177.742 176.117 -0.450 0.000 1.093 350 I CA 1.619 62.715 61.300 -0.340 0.000 1.355 350 I CB -0.286 37.413 38.000 -0.500 0.000 1.046 350 I HN 0.375 nan 8.210 nan 0.000 0.413 351 F N 0.253 120.137 119.950 -0.110 0.000 2.714 351 F HA 0.346 4.869 4.527 -0.007 0.000 0.294 351 F C 1.662 177.376 175.800 -0.144 0.000 1.120 351 F CA -0.087 57.837 58.000 -0.126 0.000 1.398 351 F CB -0.509 38.318 39.000 -0.287 0.000 1.120 351 F HN -0.127 nan 8.300 nan 0.000 0.589 361 D N 2.255 122.675 120.400 0.033 0.000 2.349 361 D HA 0.088 4.723 4.640 -0.007 0.000 0.224 361 D C 0.300 176.628 176.300 0.048 0.000 1.029 361 D CA 0.454 54.477 54.000 0.038 0.000 0.879 361 D CB -0.046 40.773 40.800 0.031 0.000 0.906 361 D HN 0.481 nan 8.370 nan 0.000 0.528 362 N N 0.836 119.563 118.700 0.044 0.000 2.414 362 N HA -0.016 4.719 4.740 -0.007 0.000 0.256 362 N C 0.939 176.496 175.510 0.077 0.000 1.029 362 N CA -0.177 52.908 53.050 0.058 0.000 0.948 362 N CB 1.678 40.185 38.487 0.033 0.000 1.102 362 N HN -0.239 nan 8.380 nan 0.000 0.496 363 V N 3.545 123.519 119.914 0.100 0.000 2.490 363 V HA -0.184 3.932 4.120 -0.007 0.000 0.250 363 V C 1.109 177.326 176.094 0.206 0.000 1.061 363 V CA 1.804 64.186 62.300 0.136 0.000 1.064 363 V CB -0.362 31.523 31.823 0.103 0.000 0.670 363 V HN 0.643 nan 8.190 nan 0.000 0.461 364 D N 0.777 121.270 120.400 0.155 0.000 2.239 364 D HA -0.135 4.501 4.640 -0.007 0.000 0.202 364 D C 1.617 177.990 176.300 0.121 0.000 0.993 364 D CA 1.662 55.764 54.000 0.170 0.000 0.874 364 D CB -0.150 40.700 40.800 0.083 0.000 0.922 364 D HN 0.587 nan 8.370 nan 0.000 0.464 365 A N -0.218 122.640 122.820 0.062 0.000 2.507 365 A HA 0.152 4.468 4.320 -0.007 0.000 0.270 365 A C 1.231 178.806 177.584 -0.015 0.000 1.318 365 A CA -0.150 51.891 52.037 0.006 0.000 0.924 365 A CB 0.187 19.186 19.000 -0.003 0.000 1.061 365 A HN 0.055 nan 8.150 nan 0.000 0.516 366 Q N -0.824 118.955 119.800 -0.035 0.000 2.139 366 Q HA 0.164 4.500 4.340 -0.007 0.000 0.219 366 Q C 1.268 177.105 176.000 -0.272 0.000 0.805 366 Q CA -0.355 55.421 55.803 -0.045 0.000 1.024 366 Q CB 0.347 29.140 28.738 0.092 0.000 1.163 366 Q HN 0.508 nan 8.270 nan 0.000 0.485 367 L N 0.209 120.948 121.223 -0.806 0.000 2.054 367 L HA -0.250 4.086 4.340 -0.007 0.000 0.220 367 L C 0.775 177.241 176.870 -0.673 0.000 1.081 367 L CA 2.079 56.186 54.840 -1.223 0.000 0.780 367 L CB -0.388 40.841 42.059 -1.383 0.000 0.893 367 L HN 0.303 nan 8.230 nan 0.000 0.438 368 Y N -0.264 119.879 120.300 -0.263 0.000 2.881 368 Y HA 0.202 4.748 4.550 -0.008 0.000 0.369 368 Y C 1.284 177.067 175.900 -0.195 0.000 1.066 368 Y CA -0.182 57.787 58.100 -0.218 0.000 1.616 368 Y CB -0.733 37.641 38.460 -0.143 0.000 1.436 368 Y HN 0.339 nan 8.280 nan 0.000 0.505 369 N N 0.611 119.247 118.700 -0.106 0.000 2.235 369 N HA 0.275 5.011 4.740 -0.007 0.000 0.209 369 N C 0.420 175.842 175.510 -0.146 0.000 1.122 369 N CA 0.061 53.060 53.050 -0.085 0.000 0.845 369 N CB 0.683 39.142 38.487 -0.047 0.000 1.004 369 N HN 0.567 nan 8.380 nan 0.000 0.499 370 G N 0.563 109.204 108.800 -0.264 0.000 2.340 370 G HA2 -0.031 3.925 3.960 -0.007 0.000 0.527 370 G HA3 -0.031 3.925 3.960 -0.007 0.000 0.527 370 G C -1.418 173.182 174.900 -0.499 0.000 1.381 370 G CA -1.042 43.867 45.100 -0.319 0.000 1.001 370 G HN 0.035 nan 8.290 nan 0.000 0.626 371 F N -0.413 119.457 119.950 -0.133 0.000 2.377 371 F HA 0.703 5.227 4.527 -0.006 0.000 0.328 371 F C 0.751 176.434 175.800 -0.196 0.000 1.094 371 F CA -0.405 57.515 58.000 -0.133 0.000 1.093 371 F CB 1.037 40.029 39.000 -0.013 0.000 1.214 371 F HN 0.311 nan 8.300 nan 0.000 0.518 372 F N 0.856 121.014 119.950 0.347 0.000 2.427 372 F HA 0.262 4.784 4.527 -0.008 0.000 0.352 372 F C 0.874 176.798 175.800 0.207 0.000 1.100 372 F CA -0.771 57.371 58.000 0.236 0.000 1.191 372 F CB 0.577 39.704 39.000 0.211 0.000 1.128 372 F HN 0.464 nan 8.300 nan 0.000 0.533 373 S N 1.169 117.064 115.700 0.325 0.000 2.598 373 S HA -0.024 4.441 4.470 -0.007 0.000 0.256 373 S C 0.938 175.663 174.600 0.208 0.000 1.350 373 S CA -0.607 57.724 58.200 0.219 0.000 0.984 373 S CB 0.609 63.912 63.200 0.171 0.000 0.930 373 S HN 0.646 nan 8.310 nan 0.000 0.577 374 D N 1.162 121.648 120.400 0.144 0.000 2.123 374 D HA -0.092 4.544 4.640 -0.007 0.000 0.196 374 D C 2.193 178.561 176.300 0.113 0.000 0.992 374 D CA 1.891 55.962 54.000 0.118 0.000 0.833 374 D CB -0.812 40.037 40.800 0.082 0.000 0.954 374 D HN 0.692 nan 8.370 nan 0.000 0.455 375 A N 0.957 123.844 122.820 0.111 0.000 1.872 375 A HA -0.160 4.156 4.320 -0.007 0.000 0.214 375 A C 1.912 179.575 177.584 0.132 0.000 1.187 375 A CA 1.456 53.553 52.037 0.099 0.000 0.614 375 A CB -0.379 18.672 19.000 0.084 0.000 0.826 375 A HN 0.012 nan 8.150 nan 0.000 0.442 376 D N -0.493 120.018 120.400 0.186 0.000 2.126 376 D HA -0.220 4.415 4.640 -0.007 0.000 0.190 376 D C 2.103 178.496 176.300 0.154 0.000 1.001 376 D CA 1.872 56.012 54.000 0.233 0.000 0.841 376 D CB -0.282 40.724 40.800 0.343 0.000 0.949 376 D HN 0.613 nan 8.370 nan 0.000 0.446 377 R N 0.506 121.096 120.500 0.150 0.000 2.153 377 R HA 0.066 4.402 4.340 -0.007 0.000 0.218 377 R C 1.994 178.328 176.300 0.058 0.000 1.072 377 R CA 1.185 57.340 56.100 0.091 0.000 0.990 377 R CB -0.077 30.325 30.300 0.170 0.000 0.889 377 R HN 0.061 nan 8.270 nan 0.000 0.452 378 A N 0.622 123.483 122.820 0.068 0.000 2.015 378 A HA 0.039 4.355 4.320 -0.007 0.000 0.219 378 A C 2.214 179.812 177.584 0.024 0.000 1.163 378 A CA 1.334 53.393 52.037 0.037 0.000 0.646 378 A CB -0.399 18.623 19.000 0.037 0.000 0.806 378 A HN 0.534 nan 8.150 nan 0.000 0.448 379 A N -0.740 122.117 122.820 0.063 0.000 1.943 379 A HA 0.141 4.456 4.320 -0.007 0.000 0.213 379 A C 2.110 179.757 177.584 0.105 0.000 1.181 379 A CA 1.147 53.236 52.037 0.087 0.000 0.653 379 A CB -0.417 18.676 19.000 0.155 0.000 0.833 379 A HN 0.463 nan 8.150 nan 0.000 0.451 380 M N -0.451 119.193 119.600 0.075 0.000 2.213 380 M HA -0.135 4.340 4.480 -0.007 0.000 0.263 380 M C 2.140 178.363 176.300 -0.129 0.000 1.062 380 M CA 1.444 56.729 55.300 -0.025 0.000 1.105 380 M CB -0.259 32.350 32.600 0.016 0.000 1.385 380 M HN 0.340 nan 8.290 nan 0.000 0.417 381 K N 1.096 121.443 120.400 -0.089 0.000 2.063 381 K HA -0.146 4.169 4.320 -0.007 0.000 0.208 381 K C 1.714 178.231 176.600 -0.138 0.000 1.048 381 K CA 1.341 57.556 56.287 -0.121 0.000 0.928 381 K CB -0.119 32.342 32.500 -0.066 0.000 0.713 381 K HN 0.355 nan 8.250 nan 0.000 0.442 382 I N 0.583 121.089 120.570 -0.107 0.000 2.252 382 I HA -0.248 3.918 4.170 -0.007 0.000 0.245 382 I C 2.249 178.270 176.117 -0.161 0.000 1.102 382 I CA 0.762 61.995 61.300 -0.112 0.000 1.385 382 I CB -0.418 37.531 38.000 -0.084 0.000 1.064 382 I HN -0.045 nan 8.210 nan 0.000 0.414 383 V N 1.452 121.232 119.914 -0.223 0.000 2.250 383 V HA -0.339 3.777 4.120 -0.007 0.000 0.250 383 V C 2.525 178.413 176.094 -0.345 0.000 1.060 383 V CA 1.983 64.057 62.300 -0.376 0.000 1.030 383 V CB -0.611 30.721 31.823 -0.818 0.000 0.643 383 V HN 0.392 nan 8.190 nan 0.000 0.445 384 L N -0.646 120.367 121.223 -0.349 0.000 1.989 384 L HA -0.252 4.084 4.340 -0.007 0.000 0.211 384 L C 2.638 179.403 176.870 -0.176 0.000 1.071 384 L CA 1.966 56.635 54.840 -0.285 0.000 0.749 384 L CB -0.437 41.392 42.059 -0.383 0.000 0.890 384 L HN 0.353 nan 8.230 nan 0.000 0.431 385 E N -0.798 119.309 120.200 -0.156 0.000 2.265 385 E HA -0.089 4.256 4.350 -0.007 0.000 0.196 385 E C 0.382 176.921 176.600 -0.102 0.000 0.996 385 E CA 0.528 56.862 56.400 -0.109 0.000 0.832 385 E CB 0.019 29.664 29.700 -0.093 0.000 0.756 385 E HN 0.329 nan 8.360 nan 0.000 0.491 386 T N 1.709 116.192 114.554 -0.118 0.000 2.794 386 T HA 0.118 4.464 4.350 -0.007 0.000 0.296 386 T C -0.114 174.506 174.700 -0.133 0.000 0.949 386 T CA -0.296 61.735 62.100 -0.115 0.000 1.101 386 T CB 0.854 69.652 68.868 -0.117 0.000 0.905 386 T HN 0.040 nan 8.240 nan 0.000 0.516 387 E N 4.245 124.362 120.200 -0.138 0.000 2.452 387 E HA 0.005 4.351 4.350 -0.007 0.000 0.261 387 E C -1.357 175.086 176.600 -0.262 0.000 0.987 387 E CA -1.522 54.765 56.400 -0.188 0.000 0.926 387 E CB 0.472 30.080 29.700 -0.154 0.000 0.934 387 E HN 0.343 nan 8.360 nan 0.000 0.452 388 P HA -0.253 nan 4.420 nan 0.000 0.220 388 P C 0.881 177.976 177.300 -0.341 0.000 1.155 388 P CA 1.532 64.250 63.100 -0.638 0.000 0.880 388 P CB 0.157 31.098 31.700 -1.266 0.000 0.790 389 R N -1.265 119.077 120.500 -0.263 0.000 2.159 389 R HA -0.057 4.279 4.340 -0.007 0.000 0.237 389 R C 1.229 177.463 176.300 -0.111 0.000 1.131 389 R CA 1.071 57.077 56.100 -0.156 0.000 0.982 389 R CB -0.457 29.767 30.300 -0.125 0.000 0.868 389 R HN 0.269 nan 8.270 nan 0.000 0.453 390 N N 0.055 118.685 118.700 -0.117 0.000 2.230 390 N HA 0.056 4.791 4.740 -0.007 0.000 0.202 390 N C 1.172 176.637 175.510 -0.074 0.000 1.119 390 N CA 0.173 53.173 53.050 -0.084 0.000 0.851 390 N CB 0.521 38.960 38.487 -0.081 0.000 0.990 390 N HN 0.201 nan 8.380 nan 0.000 0.497 391 L N 1.051 122.225 121.223 -0.081 0.000 2.056 391 L HA -0.056 4.280 4.340 -0.007 0.000 0.207 391 L C -0.461 176.400 176.870 -0.014 0.000 1.078 391 L CA 1.376 56.187 54.840 -0.049 0.000 0.749 391 L CB -1.436 40.601 42.059 -0.037 0.000 0.901 391 L HN 0.033 nan 8.230 nan 0.000 0.433 392 P HA -0.168 nan 4.420 nan 0.000 0.215 392 P C 0.952 178.251 177.300 -0.001 0.000 1.157 392 P CA 1.470 64.576 63.100 0.010 0.000 0.868 392 P CB -0.032 31.673 31.700 0.007 0.000 0.788 393 A N -1.326 121.483 122.820 -0.018 0.000 2.281 393 A HA 0.106 4.422 4.320 -0.007 0.000 0.231 393 A C 0.472 178.037 177.584 -0.033 0.000 1.317 393 A CA 0.058 52.080 52.037 -0.024 0.000 0.959 393 A CB -1.510 17.473 19.000 -0.030 0.000 0.900 393 A HN 0.120 nan 8.150 nan 0.000 0.497 394 L N 0.622 121.826 121.223 -0.031 0.000 2.295 394 L HA 0.382 4.718 4.340 -0.007 0.000 0.285 394 L C 0.823 177.655 176.870 -0.064 0.000 1.035 394 L CA -0.191 54.619 54.840 -0.050 0.000 0.806 394 L CB 1.323 43.353 42.059 -0.048 0.000 1.214 394 L HN 0.419 nan 8.230 nan 0.000 0.426 395 D N 3.958 124.307 120.400 -0.086 0.000 2.367 395 D HA -0.022 4.614 4.640 -0.007 0.000 0.207 395 D C 0.706 176.917 176.300 -0.150 0.000 1.034 395 D CA 0.094 54.038 54.000 -0.094 0.000 0.861 395 D CB -0.238 40.516 40.800 -0.077 0.000 0.943 395 D HN 0.507 nan 8.370 nan 0.000 0.515 396 I N -0.958 119.483 120.570 -0.215 0.000 2.836 396 I HA 0.257 4.423 4.170 -0.007 0.000 0.285 396 I C 0.375 176.174 176.117 -0.530 0.000 1.174 396 I CA -0.467 60.634 61.300 -0.331 0.000 1.405 396 I CB 0.852 38.639 38.000 -0.354 0.000 1.385 396 I HN -0.276 nan 8.210 nan 0.000 0.594 397 T N 4.175 118.437 114.554 -0.487 0.000 2.943 397 T HA 0.658 5.004 4.350 -0.007 0.000 0.284 397 T C -0.888 173.436 174.700 -0.627 0.000 1.015 397 T CA -0.435 61.397 62.100 -0.446 0.000 1.042 397 T CB 0.492 69.255 68.868 -0.175 0.000 1.055 397 T HN 0.448 nan 8.240 nan 0.000 0.500 398 F N 1.604 121.573 119.950 0.032 0.000 2.576 398 F HA 0.500 5.023 4.527 -0.008 0.000 0.313 398 F C 0.760 176.600 175.800 0.068 0.000 1.078 398 F CA -1.038 56.993 58.000 0.052 0.000 0.921 398 F CB 1.845 40.883 39.000 0.062 0.000 1.232 398 F HN 0.288 nan 8.300 nan 0.000 0.459 399 V N -0.755 119.334 119.914 0.293 0.000 2.484 399 V HA -0.070 4.046 4.120 -0.007 0.000 0.236 399 V C 0.597 176.813 176.094 0.204 0.000 1.062 399 V CA 0.574 62.995 62.300 0.201 0.000 1.081 399 V CB -0.199 31.722 31.823 0.163 0.000 0.751 399 V HN 0.761 nan 8.190 nan 0.000 0.484 400 D N 1.161 121.705 120.400 0.239 0.000 2.493 400 D HA -0.080 4.556 4.640 -0.007 0.000 0.240 400 D C 0.940 177.355 176.300 0.192 0.000 1.142 400 D CA 0.298 54.433 54.000 0.224 0.000 0.872 400 D CB 0.916 41.920 40.800 0.339 0.000 1.173 400 D HN 0.154 nan 8.370 nan 0.000 0.467 401 K N 3.660 124.147 120.400 0.145 0.000 2.366 401 K HA -0.062 4.254 4.320 -0.007 0.000 0.198 401 K C 1.762 178.424 176.600 0.104 0.000 1.044 401 K CA 0.238 56.595 56.287 0.118 0.000 0.973 401 K CB 0.240 32.796 32.500 0.093 0.000 0.767 401 K HN 0.419 nan 8.250 nan 0.000 0.475 402 R N 0.165 120.743 120.500 0.131 0.000 2.115 402 R HA -0.051 4.285 4.340 -0.007 0.000 0.230 402 R C 2.201 178.513 176.300 0.019 0.000 1.111 402 R CA 1.086 57.256 56.100 0.116 0.000 0.976 402 R CB -0.222 30.209 30.300 0.219 0.000 0.870 402 R HN 0.170 nan 8.270 nan 0.000 0.445 403 I N 0.809 121.359 120.570 -0.034 0.000 2.179 403 I HA -0.242 3.924 4.170 -0.007 0.000 0.242 403 I C 1.883 177.849 176.117 -0.251 0.000 1.088 403 I CA 1.376 62.513 61.300 -0.273 0.000 1.357 403 I CB -0.228 37.418 38.000 -0.590 0.000 1.051 403 I HN 0.063 nan 8.210 nan 0.000 0.409 404 E N 1.187 121.310 120.200 -0.128 0.000 2.086 404 E HA -0.275 4.071 4.350 -0.007 0.000 0.200 404 E C 2.112 178.758 176.600 0.077 0.000 1.012 404 E CA 1.626 58.043 56.400 0.029 0.000 0.812 404 E CB -0.177 29.586 29.700 0.104 0.000 0.743 404 E HN 0.414 nan 8.360 nan 0.000 0.453 405 K N 0.195 120.629 120.400 0.057 0.000 2.026 405 K HA -0.105 4.210 4.320 -0.007 0.000 0.208 405 K C 2.211 178.853 176.600 0.070 0.000 1.048 405 K CA 1.195 57.538 56.287 0.093 0.000 0.929 405 K CB -0.257 32.286 32.500 0.071 0.000 0.713 405 K HN 0.098 nan 8.250 nan 0.000 0.439 406 L N 0.770 121.960 121.223 -0.055 0.000 2.083 406 L HA -0.187 4.148 4.340 -0.007 0.000 0.209 406 L C 2.443 179.332 176.870 0.031 0.000 1.083 406 L CA 0.556 55.287 54.840 -0.182 0.000 0.752 406 L CB -0.422 41.297 42.059 -0.567 0.000 0.899 406 L HN 0.184 nan 8.230 nan 0.000 0.433 407 L N -0.784 120.551 121.223 0.188 0.000 2.072 407 L HA -0.167 4.168 4.340 -0.007 0.000 0.205 407 L C 2.316 179.337 176.870 0.251 0.000 1.079 407 L CA 1.481 56.519 54.840 0.330 0.000 0.752 407 L CB -0.570 41.598 42.059 0.181 0.000 0.906 407 L HN 0.125 nan 8.230 nan 0.000 0.436 408 F N 0.714 120.710 119.950 0.077 0.000 2.113 408 F HA -0.189 4.333 4.527 -0.007 0.000 0.297 408 F C 2.145 177.918 175.800 -0.044 0.000 1.103 408 F CA 1.827 59.840 58.000 0.023 0.000 1.248 408 F CB -0.599 38.414 39.000 0.020 0.000 0.999 408 F HN 0.209 nan 8.300 nan 0.000 0.475 409 N N -0.438 118.122 118.700 -0.234 0.000 2.166 409 N HA -0.244 4.492 4.740 -0.007 0.000 0.186 409 N C 1.732 177.043 175.510 -0.332 0.000 1.019 409 N CA 1.612 54.449 53.050 -0.355 0.000 0.856 409 N CB -0.993 37.448 38.487 -0.077 0.000 0.993 409 N HN 0.545 nan 8.380 nan 0.000 0.426 410 Y N 1.598 121.751 120.300 -0.245 0.000 2.263 410 Y HA -0.015 4.531 4.550 -0.007 0.000 0.292 410 Y C 2.081 177.837 175.900 -0.240 0.000 1.130 410 Y CA 1.378 59.384 58.100 -0.157 0.000 1.179 410 Y CB 0.034 38.576 38.460 0.138 0.000 0.998 410 Y HN -0.056 nan 8.280 nan 0.000 0.532 411 R N -0.180 120.163 120.500 -0.262 0.000 2.062 411 R HA 0.004 4.340 4.340 -0.007 0.000 0.226 411 R C 2.563 178.542 176.300 -0.536 0.000 1.125 411 R CA 0.992 56.924 56.100 -0.280 0.000 0.966 411 R CB -0.626 29.620 30.300 -0.089 0.000 0.861 411 R HN 0.379 nan 8.270 nan 0.000 0.433 412 A N 1.528 123.811 122.820 -0.894 0.000 1.877 412 A HA -0.175 4.140 4.320 -0.007 0.000 0.216 412 A C 2.141 178.999 177.584 -1.210 0.000 1.186 412 A CA 1.288 52.526 52.037 -1.331 0.000 0.620 412 A CB -0.385 17.226 19.000 -2.315 0.000 0.822 412 A HN 0.191 nan 8.150 nan 0.000 0.443 413 R N -0.555 119.345 120.500 -1.000 0.000 2.081 413 R HA -0.065 4.271 4.340 -0.007 0.000 0.235 413 R C 1.625 177.616 176.300 -0.515 0.000 1.131 413 R CA 1.582 57.343 56.100 -0.566 0.000 0.960 413 R CB -0.191 29.913 30.300 -0.327 0.000 0.856 413 R HN 0.564 nan 8.270 nan 0.000 0.436 414 N N -0.812 117.423 118.700 -0.775 0.000 2.454 414 N HA 0.033 4.769 4.740 -0.007 0.000 0.177 414 N C -0.140 174.704 175.510 -1.111 0.000 1.049 414 N CA 0.747 53.133 53.050 -1.106 0.000 0.887 414 N CB 0.658 38.048 38.487 -1.829 0.000 1.095 414 N HN 0.092 nan 8.380 nan 0.000 0.446 415 F N 0.878 120.625 119.950 -0.338 0.000 2.593 415 F HA 0.369 4.891 4.527 -0.007 0.000 0.336 415 F C -1.802 173.844 175.800 -0.256 0.000 1.491 415 F CA -1.519 56.325 58.000 -0.261 0.000 1.114 415 F CB 1.591 40.434 39.000 -0.262 0.000 1.468 415 F HN -0.154 nan 8.300 nan 0.000 0.579 416 P HA -0.137 nan 4.420 nan 0.000 0.219 416 P C 1.845 179.102 177.300 -0.070 0.000 1.146 416 P CA 1.440 64.431 63.100 -0.181 0.000 0.808 416 P CB 0.202 31.809 31.700 -0.155 0.000 0.779 417 G N 0.434 109.221 108.800 -0.021 0.000 2.462 417 G HA2 -0.251 3.704 3.960 -0.007 0.000 0.220 417 G HA3 -0.251 3.704 3.960 -0.007 0.000 0.220 417 G C 1.474 176.372 174.900 -0.004 0.000 1.121 417 G CA 1.653 46.751 45.100 -0.002 0.000 0.758 417 G HN 0.437 nan 8.290 nan 0.000 0.559 418 T N -0.995 113.554 114.554 -0.008 0.000 3.148 418 T HA 0.365 4.710 4.350 -0.007 0.000 0.253 418 T C 0.910 175.610 174.700 0.000 0.000 1.134 418 T CA -0.328 61.763 62.100 -0.014 0.000 1.051 418 T CB -0.192 68.656 68.868 -0.033 0.000 0.959 418 T HN 0.093 nan 8.240 nan 0.000 0.525 419 L N 3.334 124.555 121.223 -0.002 0.000 2.367 419 L HA 0.400 4.736 4.340 -0.007 0.000 0.275 419 L C 0.565 177.470 176.870 0.058 0.000 1.129 419 L CA -0.986 53.873 54.840 0.032 0.000 0.839 419 L CB 0.329 42.399 42.059 0.019 0.000 1.133 419 L HN 0.316 nan 8.230 nan 0.000 0.453 420 D N 1.041 121.491 120.400 0.084 0.000 2.414 420 D HA -0.081 4.555 4.640 -0.007 0.000 0.251 420 D C 0.936 177.317 176.300 0.134 0.000 1.252 420 D CA -0.157 53.908 54.000 0.108 0.000 0.999 420 D CB 0.433 41.296 40.800 0.105 0.000 1.093 420 D HN 0.470 nan 8.370 nan 0.000 0.515 421 Y N 0.178 120.509 120.300 0.052 0.000 2.081 421 Y HA -0.221 4.325 4.550 -0.007 0.000 0.280 421 Y C 2.510 178.450 175.900 0.067 0.000 1.163 421 Y CA 2.931 61.064 58.100 0.055 0.000 1.135 421 Y CB -0.634 37.850 38.460 0.040 0.000 0.970 421 Y HN 0.468 nan 8.280 nan 0.000 0.498 422 A N -0.329 122.622 122.820 0.218 0.000 2.067 422 A HA -0.141 4.175 4.320 -0.007 0.000 0.219 422 A C 2.000 179.613 177.584 0.049 0.000 1.158 422 A CA 1.676 53.787 52.037 0.125 0.000 0.661 422 A CB -0.583 18.498 19.000 0.134 0.000 0.801 422 A HN 0.674 nan 8.150 nan 0.000 0.452 423 E N -0.549 119.703 120.200 0.086 0.000 2.112 423 E HA -0.157 4.189 4.350 -0.007 0.000 0.190 423 E C 2.196 178.935 176.600 0.231 0.000 0.979 423 E CA 0.984 57.488 56.400 0.173 0.000 0.814 423 E CB -0.137 29.707 29.700 0.241 0.000 0.762 423 E HN 0.726 nan 8.360 nan 0.000 0.460 424 Q N 0.446 120.306 119.800 0.101 0.000 2.124 424 Q HA -0.237 4.099 4.340 -0.007 0.000 0.202 424 Q C 2.125 178.171 176.000 0.076 0.000 0.977 424 Q CA 1.251 57.107 55.803 0.089 0.000 0.850 424 Q CB -0.039 28.674 28.738 -0.042 0.000 0.901 424 Q HN 0.098 nan 8.270 nan 0.000 0.429 425 Q N 0.569 120.333 119.800 -0.060 0.000 2.084 425 Q HA -0.143 4.193 4.340 -0.007 0.000 0.202 425 Q C 1.897 177.934 176.000 0.062 0.000 0.978 425 Q CA 1.489 57.262 55.803 -0.049 0.000 0.844 425 Q CB -0.034 28.641 28.738 -0.105 0.000 0.898 425 Q HN 0.195 nan 8.270 nan 0.000 0.426 426 R N -1.002 119.559 120.500 0.102 0.000 2.075 426 R HA -0.156 4.179 4.340 -0.007 0.000 0.232 426 R C 2.104 178.613 176.300 0.349 0.000 1.126 426 R CA 1.363 57.530 56.100 0.112 0.000 0.963 426 R CB -0.577 29.657 30.300 -0.109 0.000 0.858 426 R HN 0.530 nan 8.270 nan 0.000 0.435 427 W N 0.820 122.301 121.300 0.301 0.000 2.338 427 W HA -0.254 4.402 4.660 -0.007 0.000 0.304 427 W C 1.480 178.114 176.519 0.191 0.000 1.212 427 W CA 0.693 58.215 57.345 0.295 0.000 1.264 427 W CB -0.071 29.494 29.460 0.176 0.000 1.142 427 W HN 0.189 nan 8.180 nan 0.000 0.512 428 L N 1.301 122.597 121.223 0.123 0.000 1.994 428 L HA -0.251 4.084 4.340 -0.007 0.000 0.208 428 L C 2.471 179.306 176.870 -0.058 0.000 1.071 428 L CA 2.437 57.266 54.840 -0.018 0.000 0.745 428 L CB -1.316 40.754 42.059 0.018 0.000 0.892 428 L HN -0.124 nan 8.230 nan 0.000 0.431 429 E N -1.390 118.810 120.200 -0.000 0.000 2.118 429 E HA -0.311 4.034 4.350 -0.007 0.000 0.195 429 E C 2.195 178.763 176.600 -0.054 0.000 0.992 429 E CA 1.612 58.002 56.400 -0.016 0.000 0.804 429 E CB -0.180 29.528 29.700 0.012 0.000 0.741 429 E HN 0.645 nan 8.360 nan 0.000 0.458 430 H N -0.261 118.721 119.070 -0.145 0.000 2.357 430 H HA 0.071 4.622 4.556 -0.007 0.000 0.301 430 H C 1.963 177.032 175.328 -0.431 0.000 1.082 430 H CA 1.946 57.851 56.048 -0.238 0.000 1.342 430 H CB 0.123 29.777 29.762 -0.180 0.000 1.389 430 H HN 0.031 nan 8.280 nan 0.000 0.511 431 R N -0.064 120.088 120.500 -0.581 0.000 2.075 431 R HA -0.024 4.312 4.340 -0.007 0.000 0.232 431 R C 2.546 178.632 176.300 -0.356 0.000 1.126 431 R CA 1.384 57.125 56.100 -0.598 0.000 0.963 431 R CB -0.079 29.980 30.300 -0.402 0.000 0.858 431 R HN 0.342 nan 8.270 nan 0.000 0.435 432 R N 0.168 120.550 120.500 -0.196 0.000 2.120 432 R HA -0.144 4.191 4.340 -0.007 0.000 0.234 432 R C 2.288 178.503 176.300 -0.142 0.000 1.123 432 R CA 1.120 57.166 56.100 -0.090 0.000 0.975 432 R CB -0.130 30.138 30.300 -0.053 0.000 0.866 432 R HN 0.071 nan 8.270 nan 0.000 0.446 433 Q N 0.580 120.237 119.800 -0.237 0.000 2.084 433 Q HA -0.118 4.218 4.340 -0.007 0.000 0.202 433 Q C 1.954 177.760 176.000 -0.322 0.000 0.978 433 Q CA 1.550 57.209 55.803 -0.241 0.000 0.844 433 Q CB -0.273 28.317 28.738 -0.247 0.000 0.898 433 Q HN 0.241 nan 8.270 nan 0.000 0.426 434 V N -0.906 118.684 119.914 -0.540 0.000 2.446 434 V HA 0.063 4.179 4.120 -0.007 0.000 0.244 434 V C 0.644 176.448 176.094 -0.483 0.000 1.039 434 V CA 0.842 62.736 62.300 -0.675 0.000 1.045 434 V CB -0.169 31.065 31.823 -0.982 0.000 0.681 434 V HN 0.338 nan 8.190 nan 0.000 0.459 435 F N 2.974 122.818 119.950 -0.176 0.000 2.669 435 F HA 0.248 4.771 4.527 -0.007 0.000 0.353 435 F C 1.106 176.930 175.800 0.040 0.000 1.192 435 F CA -0.313 57.695 58.000 0.013 0.000 1.317 435 F CB -0.338 38.634 39.000 -0.046 0.000 1.652 435 F HN 0.220 nan 8.300 nan 0.000 0.608 436 T N -2.364 112.326 114.554 0.226 0.000 2.868 436 T HA 0.144 4.490 4.350 -0.007 0.000 0.292 436 T C -1.685 173.119 174.700 0.174 0.000 1.028 436 T CA -1.807 60.383 62.100 0.149 0.000 1.059 436 T CB 1.432 70.357 68.868 0.095 0.000 0.991 436 T HN -0.007 nan 8.240 nan 0.000 0.531 437 P HA -0.109 nan 4.420 nan 0.000 0.216 437 P C 1.235 178.590 177.300 0.092 0.000 1.150 437 P CA 1.141 64.291 63.100 0.083 0.000 0.843 437 P CB 0.042 31.775 31.700 0.055 0.000 0.787 438 E N -1.234 119.030 120.200 0.107 0.000 2.023 438 E HA -0.198 4.148 4.350 -0.007 0.000 0.196 438 E C 1.806 178.503 176.600 0.162 0.000 1.003 438 E CA 1.098 57.566 56.400 0.113 0.000 0.809 438 E CB -1.229 28.537 29.700 0.111 0.000 0.755 438 E HN 0.174 nan 8.360 nan 0.000 0.449 439 F N 1.049 121.035 119.950 0.060 0.000 2.069 439 F HA -0.175 4.348 4.527 -0.007 0.000 0.298 439 F C 1.846 177.722 175.800 0.126 0.000 1.113 439 F CA 1.438 59.491 58.000 0.089 0.000 1.214 439 F CB -0.348 38.701 39.000 0.081 0.000 0.978 439 F HN -0.055 nan 8.300 nan 0.000 0.474 440 L N -0.338 120.879 121.223 -0.009 0.000 2.046 440 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 440 L C 2.517 179.372 176.870 -0.025 0.000 1.077 440 L CA 1.579 56.372 54.840 -0.080 0.000 0.747 440 L CB -0.798 41.275 42.059 0.024 0.000 0.896 440 L HN 0.194 nan 8.230 nan 0.000 0.432 441 Q N 0.260 120.060 119.800 -0.001 0.000 2.124 441 Q HA -0.122 4.213 4.340 -0.007 0.000 0.202 441 Q C 2.102 178.073 176.000 -0.048 0.000 0.977 441 Q CA 1.866 57.659 55.803 -0.017 0.000 0.850 441 Q CB -0.560 28.177 28.738 -0.002 0.000 0.901 441 Q HN 0.408 nan 8.270 nan 0.000 0.429 442 G N -0.815 107.959 108.800 -0.045 0.000 2.459 442 G HA2 -0.328 3.627 3.960 -0.007 0.000 0.217 442 G HA3 -0.328 3.627 3.960 -0.007 0.000 0.217 442 G C 1.308 176.154 174.900 -0.091 0.000 1.183 442 G CA 0.924 45.993 45.100 -0.052 0.000 0.776 442 G HN 0.492 nan 8.290 nan 0.000 0.552 443 Y N 1.907 122.021 120.300 -0.310 0.000 2.165 443 Y HA -0.053 4.492 4.550 -0.007 0.000 0.286 443 Y C 3.029 178.825 175.900 -0.174 0.000 1.155 443 Y CA 1.642 59.566 58.100 -0.294 0.000 1.164 443 Y CB -0.259 37.905 38.460 -0.492 0.000 0.978 443 Y HN 0.265 nan 8.280 nan 0.000 0.513 444 A N 0.001 122.816 122.820 -0.008 0.000 1.883 444 A HA -0.220 4.096 4.320 -0.007 0.000 0.217 444 A C 1.936 179.320 177.584 -0.333 0.000 1.186 444 A CA 2.123 53.983 52.037 -0.295 0.000 0.624 444 A CB -0.856 17.896 19.000 -0.414 0.000 0.822 444 A HN 0.515 nan 8.150 nan 0.000 0.444 445 D N -0.576 119.693 120.400 -0.219 0.000 2.117 445 D HA -0.108 4.528 4.640 -0.007 0.000 0.198 445 D C 1.939 178.137 176.300 -0.171 0.000 0.982 445 D CA 1.065 54.956 54.000 -0.182 0.000 0.828 445 D CB -0.295 40.432 40.800 -0.121 0.000 0.967 445 D HN 0.318 nan 8.370 nan 0.000 0.464 446 E N 0.765 120.857 120.200 -0.179 0.000 2.049 446 E HA -0.152 4.194 4.350 -0.007 0.000 0.198 446 E C 2.443 178.929 176.600 -0.189 0.000 1.007 446 E CA 0.582 56.872 56.400 -0.183 0.000 0.809 446 E CB -0.501 29.050 29.700 -0.248 0.000 0.749 446 E HN 0.332 nan 8.360 nan 0.000 0.450 447 L N 0.393 121.465 121.223 -0.251 0.000 2.046 447 L HA -0.235 4.101 4.340 -0.007 0.000 0.208 447 L C 2.702 179.483 176.870 -0.149 0.000 1.077 447 L CA 1.491 56.217 54.840 -0.191 0.000 0.747 447 L CB -0.515 41.438 42.059 -0.178 0.000 0.896 447 L HN 0.169 nan 8.230 nan 0.000 0.432 448 Q N 0.314 119.993 119.800 -0.201 0.000 2.170 448 Q HA -0.176 4.160 4.340 -0.007 0.000 0.203 448 Q C 2.123 178.057 176.000 -0.111 0.000 0.976 448 Q CA 1.711 57.409 55.803 -0.176 0.000 0.858 448 Q CB -0.089 28.514 28.738 -0.224 0.000 0.907 448 Q HN 0.437 nan 8.270 nan 0.000 0.433 449 M N -0.768 118.771 119.600 -0.102 0.000 2.236 449 M HA -0.033 4.443 4.480 -0.007 0.000 0.266 449 M C 2.069 178.340 176.300 -0.050 0.000 1.070 449 M CA 0.965 56.220 55.300 -0.076 0.000 1.137 449 M CB -0.385 32.170 32.600 -0.075 0.000 1.378 449 M HN 0.214 nan 8.290 nan 0.000 0.426 450 L N -0.002 121.207 121.223 -0.023 0.000 2.046 450 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 450 L C 2.611 179.553 176.870 0.120 0.000 1.077 450 L CA 0.711 55.595 54.840 0.074 0.000 0.747 450 L CB -0.748 41.371 42.059 0.100 0.000 0.896 450 L HN 0.066 nan 8.230 nan 0.000 0.432 451 V N -0.213 119.728 119.914 0.045 0.000 2.250 451 V HA -0.396 3.720 4.120 -0.007 0.000 0.250 451 V C 2.505 178.617 176.094 0.030 0.000 1.060 451 V CA 2.082 64.407 62.300 0.041 0.000 1.030 451 V CB -0.582 31.236 31.823 -0.008 0.000 0.643 451 V HN 0.518 nan 8.190 nan 0.000 0.445 452 Q N -0.732 119.060 119.800 -0.013 0.000 2.020 452 Q HA -0.301 4.034 4.340 -0.007 0.000 0.202 452 Q C 2.382 178.350 176.000 -0.055 0.000 0.982 452 Q CA 2.140 57.922 55.803 -0.033 0.000 0.838 452 Q CB -0.291 28.416 28.738 -0.051 0.000 0.899 452 Q HN 0.705 nan 8.270 nan 0.000 0.423 453 Q N -0.039 119.701 119.800 -0.100 0.000 2.077 453 Q HA -0.202 4.133 4.340 -0.007 0.000 0.206 453 Q C 0.424 176.246 176.000 -0.297 0.000 0.989 453 Q CA 1.560 57.215 55.803 -0.246 0.000 0.853 453 Q CB 0.024 28.531 28.738 -0.384 0.000 0.907 453 Q HN 0.483 nan 8.270 nan 0.000 0.418 454 Y N -0.879 119.409 120.300 -0.021 0.000 2.746 454 Y HA 0.380 4.925 4.550 -0.007 0.000 0.312 454 Y C 1.364 177.257 175.900 -0.012 0.000 1.117 454 Y CA -0.220 57.872 58.100 -0.014 0.000 1.324 454 Y CB 0.194 38.648 38.460 -0.011 0.000 1.173 454 Y HN 0.237 nan 8.280 nan 0.000 0.529 455 A N -0.074 122.794 122.820 0.080 0.000 1.948 455 A HA -0.262 4.054 4.320 -0.007 0.000 0.220 455 A C 1.702 179.318 177.584 0.054 0.000 1.177 455 A CA 2.427 54.494 52.037 0.051 0.000 0.636 455 A CB -0.328 18.681 19.000 0.014 0.000 0.815 455 A HN 0.398 nan 8.150 nan 0.000 0.449 456 D N -0.173 120.261 120.400 0.057 0.000 2.224 456 D HA -0.019 4.617 4.640 -0.007 0.000 0.205 456 D C 0.333 176.672 176.300 0.065 0.000 0.965 456 D CA 0.765 54.795 54.000 0.051 0.000 0.852 456 D CB -0.037 40.788 40.800 0.042 0.000 0.947 456 D HN 0.328 nan 8.370 nan 0.000 0.494 457 D N 0.156 120.619 120.400 0.106 0.000 2.441 457 D HA 0.084 4.719 4.640 -0.007 0.000 0.221 457 D C 0.628 176.956 176.300 0.047 0.000 1.156 457 D CA -0.082 53.968 54.000 0.083 0.000 0.896 457 D CB 0.737 41.609 40.800 0.120 0.000 1.028 457 D HN -0.084 nan 8.370 nan 0.000 0.509 458 K N 1.639 122.057 120.400 0.029 0.000 2.103 458 K HA -0.082 4.233 4.320 -0.007 0.000 0.204 458 K C 1.592 178.198 176.600 0.009 0.000 1.052 458 K CA 0.948 57.248 56.287 0.021 0.000 0.945 458 K CB 0.359 32.870 32.500 0.018 0.000 0.722 458 K HN 0.392 nan 8.250 nan 0.000 0.443 459 E N 0.528 120.727 120.200 -0.003 0.000 2.204 459 E HA -0.148 4.197 4.350 -0.007 0.000 0.194 459 E C 1.627 178.210 176.600 -0.029 0.000 0.989 459 E CA 1.007 57.400 56.400 -0.011 0.000 0.824 459 E CB 0.122 29.813 29.700 -0.015 0.000 0.756 459 E HN 0.209 nan 8.360 nan 0.000 0.477 460 K N 0.256 120.621 120.400 -0.058 0.000 2.076 460 K HA -0.052 4.264 4.320 -0.007 0.000 0.204 460 K C 2.157 178.732 176.600 -0.040 0.000 1.051 460 K CA 0.728 56.951 56.287 -0.107 0.000 0.949 460 K CB 0.026 32.362 32.500 -0.274 0.000 0.726 460 K HN -0.052 nan 8.250 nan 0.000 0.443 461 V N 1.781 121.697 119.914 0.004 0.000 2.282 461 V HA -0.334 3.782 4.120 -0.007 0.000 0.249 461 V C 2.382 178.493 176.094 0.027 0.000 1.057 461 V CA 2.253 64.571 62.300 0.029 0.000 1.032 461 V CB -0.793 31.052 31.823 0.037 0.000 0.645 461 V HN 0.388 nan 8.190 nan 0.000 0.447 462 A N -0.433 122.400 122.820 0.021 0.000 1.877 462 A HA -0.158 4.157 4.320 -0.007 0.000 0.216 462 A C 2.219 179.823 177.584 0.033 0.000 1.186 462 A CA 1.933 53.987 52.037 0.028 0.000 0.620 462 A CB -0.550 18.463 19.000 0.021 0.000 0.822 462 A HN 0.507 nan 8.150 nan 0.000 0.443 463 L N -0.747 120.487 121.223 0.018 0.000 1.989 463 L HA -0.216 4.119 4.340 -0.007 0.000 0.211 463 L C 2.631 179.527 176.870 0.043 0.000 1.071 463 L CA 1.334 56.189 54.840 0.025 0.000 0.749 463 L CB -0.676 41.384 42.059 0.002 0.000 0.890 463 L HN 0.368 nan 8.230 nan 0.000 0.431 464 L N -0.324 120.916 121.223 0.029 0.000 1.990 464 L HA -0.281 4.055 4.340 -0.007 0.000 0.213 464 L C 2.680 179.610 176.870 0.100 0.000 1.072 464 L CA 1.585 56.452 54.840 0.045 0.000 0.755 464 L CB -0.483 41.591 42.059 0.025 0.000 0.889 464 L HN 0.172 nan 8.230 nan 0.000 0.432 465 K N -0.309 120.150 120.400 0.099 0.000 2.032 465 K HA -0.204 4.112 4.320 -0.007 0.000 0.209 465 K C 2.195 178.899 176.600 0.173 0.000 1.048 465 K CA 1.547 57.925 56.287 0.152 0.000 0.927 465 K CB -0.361 32.204 32.500 0.109 0.000 0.712 465 K HN 0.340 nan 8.250 nan 0.000 0.441 466 A N 1.060 123.948 122.820 0.114 0.000 1.908 466 A HA -0.177 4.139 4.320 -0.007 0.000 0.218 466 A C 2.101 179.763 177.584 0.130 0.000 1.181 466 A CA 1.353 53.449 52.037 0.097 0.000 0.627 466 A CB -0.692 18.345 19.000 0.062 0.000 0.818 466 A HN 0.222 nan 8.150 nan 0.000 0.445 467 L N -1.719 119.595 121.223 0.152 0.000 2.079 467 L HA -0.227 4.108 4.340 -0.007 0.000 0.210 467 L C 2.597 179.664 176.870 0.327 0.000 1.081 467 L CA 1.596 56.564 54.840 0.213 0.000 0.752 467 L CB -0.420 41.752 42.059 0.189 0.000 0.896 467 L HN 0.811 nan 8.230 nan 0.000 0.433 468 W N 0.937 122.297 121.300 0.100 0.000 2.354 468 W HA -0.279 4.376 4.660 -0.007 0.000 0.315 468 W C 2.359 178.915 176.519 0.061 0.000 1.206 468 W CA 1.373 58.766 57.345 0.081 0.000 1.290 468 W CB -0.173 29.307 29.460 0.034 0.000 1.152 468 W HN 0.223 nan 8.180 nan 0.000 0.489 469 Q N -0.767 118.972 119.800 -0.101 0.000 2.197 469 Q HA -0.331 4.004 4.340 -0.007 0.000 0.211 469 Q C 2.036 177.907 176.000 -0.215 0.000 0.993 469 Q CA 2.677 58.351 55.803 -0.215 0.000 0.883 469 Q CB -0.689 28.023 28.738 -0.044 0.000 0.916 469 Q HN 0.470 nan 8.270 nan 0.000 0.418 470 Y N -0.367 119.814 120.300 -0.199 0.000 2.243 470 Y HA -0.086 4.460 4.550 -0.007 0.000 0.293 470 Y C 2.068 177.800 175.900 -0.279 0.000 1.124 470 Y CA 1.113 59.102 58.100 -0.186 0.000 1.159 470 Y CB -0.361 38.038 38.460 -0.103 0.000 1.008 470 Y HN 0.098 nan 8.280 nan 0.000 0.527 471 A N 0.099 122.772 122.820 -0.246 0.000 1.940 471 A HA -0.226 4.090 4.320 -0.007 0.000 0.219 471 A C 1.871 179.063 177.584 -0.654 0.000 1.176 471 A CA 2.072 53.842 52.037 -0.445 0.000 0.631 471 A CB -1.014 17.878 19.000 -0.179 0.000 0.814 471 A HN 0.534 nan 8.150 nan 0.000 0.446 472 D N -0.304 119.575 120.400 -0.869 0.000 2.127 472 D HA -0.228 4.408 4.640 -0.007 0.000 0.190 472 D C 2.141 178.143 176.300 -0.497 0.000 1.000 472 D CA 2.004 55.550 54.000 -0.756 0.000 0.839 472 D CB -0.209 40.124 40.800 -0.778 0.000 0.955 472 D HN 0.845 nan 8.370 nan 0.000 0.446 473 E N -0.290 119.629 120.200 -0.468 0.000 2.033 473 E HA -0.104 4.242 4.350 -0.007 0.000 0.189 473 E C 1.968 178.320 176.600 -0.412 0.000 0.979 473 E CA 0.493 56.668 56.400 -0.375 0.000 0.802 473 E CB -0.312 29.208 29.700 -0.300 0.000 0.763 473 E HN 0.092 nan 8.360 nan 0.000 0.449 474 I N 1.286 121.499 120.570 -0.596 0.000 2.614 474 I HA -0.111 4.055 4.170 -0.007 0.000 0.258 474 I C 1.953 177.768 176.117 -0.504 0.000 1.189 474 I CA 0.611 61.577 61.300 -0.557 0.000 1.462 474 I CB -0.044 37.481 38.000 -0.792 0.000 1.092 474 I HN 0.152 nan 8.210 nan 0.000 0.442 475 V N -0.362 119.201 119.914 -0.584 0.000 2.635 475 V HA 0.026 4.142 4.120 -0.007 0.000 0.233 475 V C 1.001 176.893 176.094 -0.337 0.000 1.097 475 V CA 0.277 62.201 62.300 -0.626 0.000 1.134 475 V CB -0.338 30.978 31.823 -0.846 0.000 0.841 475 V HN 0.173 nan 8.190 nan 0.000 0.496 476 E N 0.000 120.033 120.200 -0.278 0.000 2.725 476 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 476 E CA 0.000 56.300 56.400 -0.166 0.000 0.976 476 E CB 0.000 29.618 29.700 -0.136 0.000 0.812 476 E HN 0.000 nan 8.360 nan 0.000 0.440