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 2qxf_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 DISPLLELDX XXXXXXXXXX XXXXXXXXAV PVKLVHINKC DATA SEQUENCE PVLAQANTLR PEDADRLGIN RQHCLDNLKI LRENPQVREK VXXXXXXXXX DATA SEQUENCE XXXXDNVDAQ LYNGFFSDAD RAAMKIVLET EPRNLPALDI TFVDKRIEKL DATA SEQUENCE LFNYRARNFP GTLDYAEQQR WLEHRRQVFT PEFLQGYADE LQMLVQQYAD DATA SEQUENCE DKEKVALLKA LWQYADEI 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 0.000 176.002 176.000 0.004 0.000 1.003 7 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 7 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 8 Q N 1.522 121.326 119.800 0.007 0.000 2.227 8 Q HA 0.438 4.788 4.340 0.017 0.000 0.245 8 Q C -0.773 175.225 176.000 -0.003 0.000 0.926 8 Q CA -0.009 55.798 55.803 0.007 0.000 0.895 8 Q CB 1.863 30.612 28.738 0.018 0.000 1.230 8 Q HN 0.198 nan 8.270 nan 0.000 0.450 9 S N 1.566 117.255 115.700 -0.018 0.000 2.533 9 S HA 0.292 4.772 4.470 0.017 0.000 0.282 9 S C 0.331 174.888 174.600 -0.072 0.000 1.304 9 S CA -0.222 57.942 58.200 -0.060 0.000 1.063 9 S CB 0.252 63.410 63.200 -0.071 0.000 0.881 9 S HN 0.647 nan 8.310 nan 0.000 0.493 10 T N 0.305 114.794 114.554 -0.107 0.000 2.901 10 T HA 0.756 5.116 4.350 0.017 0.000 0.293 10 T C -0.887 173.708 174.700 -0.174 0.000 1.084 10 T CA -0.796 61.285 62.100 -0.032 0.000 1.008 10 T CB 0.676 69.591 68.868 0.078 0.000 1.170 10 T HN 0.251 nan 8.240 nan 0.000 0.509 11 F N 0.660 120.719 119.950 0.182 0.000 2.469 11 F HA 0.681 5.218 4.527 0.015 0.000 0.332 11 F C -0.319 175.585 175.800 0.174 0.000 1.103 11 F CA -1.196 56.901 58.000 0.162 0.000 0.979 11 F CB 1.875 41.025 39.000 0.249 0.000 1.137 11 F HN 0.443 nan 8.300 nan 0.000 0.463 12 L N 4.749 126.120 121.223 0.247 0.000 2.324 12 L HA 0.517 4.867 4.340 0.017 0.000 0.274 12 L C -1.303 175.689 176.870 0.204 0.000 1.012 12 L CA -0.303 54.690 54.840 0.254 0.000 0.859 12 L CB -0.137 42.043 42.059 0.201 0.000 1.224 12 L HN 0.357 nan 8.230 nan 0.000 0.429 13 F N 4.270 124.362 119.950 0.237 0.000 2.443 13 F HA 0.455 4.992 4.527 0.016 0.000 0.353 13 F C 0.619 176.470 175.800 0.086 0.000 1.101 13 F CA 0.261 58.349 58.000 0.147 0.000 1.226 13 F CB 0.517 39.537 39.000 0.033 0.000 1.140 13 F HN 0.689 nan 8.300 nan 0.000 0.557 14 H N -0.587 118.500 119.070 0.030 0.000 2.990 14 H HA 0.756 5.321 4.556 0.016 0.000 0.336 14 H C -2.135 173.048 175.328 -0.242 0.000 1.306 14 H CA -1.237 54.661 56.048 -0.249 0.000 1.118 14 H CB 2.183 31.816 29.762 -0.215 0.000 1.856 14 H HN 0.430 nan 8.280 nan 0.000 0.538 15 D N 0.071 120.107 120.400 -0.607 0.000 2.836 15 D HA 0.233 4.883 4.640 0.017 0.000 0.215 15 D C -1.851 174.205 176.300 -0.407 0.000 1.255 15 D CA -0.394 53.360 54.000 -0.409 0.000 0.822 15 D CB 1.453 42.103 40.800 -0.250 0.000 1.656 15 D HN 0.492 nan 8.370 nan 0.000 0.511 16 Y N 1.126 121.411 120.300 -0.024 0.000 2.334 16 Y HA 0.453 5.013 4.550 0.016 0.000 0.328 16 Y C 0.601 176.539 175.900 0.063 0.000 1.130 16 Y CA -0.519 57.615 58.100 0.057 0.000 1.163 16 Y CB 1.331 39.881 38.460 0.149 0.000 1.207 16 Y HN 0.119 nan 8.280 nan 0.000 0.471 17 E N 1.759 122.063 120.200 0.173 0.000 2.179 17 E HA 0.370 4.730 4.350 0.017 0.000 0.275 17 E C -0.432 176.192 176.600 0.040 0.000 0.945 17 E CA -0.401 56.046 56.400 0.078 0.000 0.792 17 E CB 1.833 31.514 29.700 -0.032 0.000 1.125 17 E HN 0.728 nan 8.360 nan 0.000 0.397 18 T N -1.874 112.698 114.554 0.031 0.000 2.907 18 T HA 0.478 4.838 4.350 0.017 0.000 0.290 18 T C 0.213 174.863 174.700 -0.083 0.000 1.066 18 T CA -0.648 61.441 62.100 -0.017 0.000 1.012 18 T CB 0.415 69.424 68.868 0.236 0.000 1.184 18 T HN 0.178 nan 8.240 nan 0.000 0.522 19 F N 0.804 120.890 119.950 0.226 0.000 2.692 19 F HA 0.600 5.137 4.527 0.017 0.000 0.303 19 F C 1.499 177.482 175.800 0.305 0.000 1.114 19 F CA 0.081 58.245 58.000 0.275 0.000 1.361 19 F CB 0.077 39.319 39.000 0.403 0.000 1.063 19 F HN 1.138 nan 8.300 nan 0.000 0.550 20 G N -1.061 107.986 108.800 0.411 0.000 2.322 20 G HA2 0.275 4.245 3.960 0.017 0.000 0.295 20 G HA3 0.275 4.245 3.960 0.017 0.000 0.295 20 G C 0.250 175.345 174.900 0.325 0.000 1.369 20 G CA -0.106 45.200 45.100 0.342 0.000 0.821 20 G HN -0.066 nan 8.290 nan 0.000 0.536 21 T N -2.671 112.045 114.554 0.271 0.000 3.081 21 T HA 0.182 4.542 4.350 0.017 0.000 0.250 21 T C 0.693 175.618 174.700 0.376 0.000 1.100 21 T CA 0.531 62.785 62.100 0.256 0.000 1.038 21 T CB -0.108 68.810 68.868 0.083 0.000 0.962 21 T HN 0.553 nan 8.240 nan 0.000 0.516 22 H N 3.239 122.467 119.070 0.263 0.000 2.800 22 H HA 0.246 4.812 4.556 0.017 0.000 0.291 22 H C -1.957 173.466 175.328 0.158 0.000 1.076 22 H CA -2.231 53.939 56.048 0.203 0.000 1.452 22 H CB 1.890 31.750 29.762 0.163 0.000 1.461 22 H HN 0.046 nan 8.280 nan 0.000 0.488 23 P HA -0.031 nan 4.420 nan 0.000 0.223 23 P C 0.821 178.165 177.300 0.072 0.000 1.151 23 P CA 1.055 64.154 63.100 -0.002 0.000 0.787 23 P CB 0.394 32.005 31.700 -0.149 0.000 0.788 24 A N -0.817 122.197 122.820 0.322 0.000 1.942 24 A HA 0.132 4.462 4.320 0.017 0.000 0.209 24 A C 2.004 179.626 177.584 0.063 0.000 1.214 24 A CA 0.660 52.800 52.037 0.172 0.000 0.686 24 A CB -0.995 18.117 19.000 0.186 0.000 0.871 24 A HN 0.095 nan 8.150 nan 0.000 0.460 25 L N -0.246 120.969 121.223 -0.014 0.000 2.554 25 L HA 0.158 4.508 4.340 0.017 0.000 0.225 25 L C -0.171 176.721 176.870 0.036 0.000 1.104 25 L CA -0.048 54.707 54.840 -0.140 0.000 0.866 25 L CB 0.000 41.792 42.059 -0.446 0.000 1.047 25 L HN 0.229 nan 8.230 nan 0.000 0.468 26 D N 0.247 120.728 120.400 0.135 0.000 2.332 26 D HA 0.334 4.983 4.640 0.017 0.000 0.252 26 D C 0.015 176.261 176.300 -0.089 0.000 1.050 26 D CA -0.372 53.727 54.000 0.165 0.000 0.970 26 D CB 1.408 42.435 40.800 0.378 0.000 1.141 26 D HN -0.152 nan 8.370 nan 0.000 0.485 27 R N 1.080 121.458 120.500 -0.203 0.000 2.664 27 R HA 0.446 4.796 4.340 0.017 0.000 0.286 27 R C -2.335 173.997 176.300 0.054 0.000 0.967 27 R CA -1.885 54.106 56.100 -0.181 0.000 0.933 27 R CB 1.238 31.305 30.300 -0.389 0.000 1.146 27 R HN 0.272 nan 8.270 nan 0.000 0.468 28 P HA 0.129 nan 4.420 nan 0.000 0.274 28 P C -0.401 176.780 177.300 -0.199 0.000 1.231 28 P CA -0.029 63.031 63.100 -0.066 0.000 0.790 28 P CB 1.056 32.780 31.700 0.041 0.000 0.951 29 A N 1.955 124.574 122.820 -0.335 0.000 1.984 29 A HA 0.109 4.439 4.320 0.017 0.000 0.203 29 A C 0.911 178.421 177.584 -0.125 0.000 1.292 29 A CA 0.867 52.629 52.037 -0.458 0.000 0.782 29 A CB -0.030 18.398 19.000 -0.953 0.000 0.924 29 A HN 0.639 nan 8.150 nan 0.000 0.475 30 Q N -1.428 118.353 119.800 -0.031 0.000 2.353 30 Q HA 0.532 4.881 4.340 0.017 0.000 0.275 30 Q C -2.310 173.754 176.000 0.106 0.000 1.029 30 Q CA -0.664 55.086 55.803 -0.088 0.000 0.848 30 Q CB 2.013 30.535 28.738 -0.360 0.000 1.390 30 Q HN 0.326 nan 8.270 nan 0.000 0.401 31 F N 1.984 121.777 119.950 -0.262 0.000 2.495 31 F HA 0.836 5.373 4.527 0.016 0.000 0.327 31 F C -1.342 174.022 175.800 -0.728 0.000 1.103 31 F CA -0.356 57.265 58.000 -0.632 0.000 0.949 31 F CB 1.715 40.082 39.000 -1.055 0.000 1.142 31 F HN 0.584 nan 8.300 nan 0.000 0.457 32 A N 4.311 126.456 122.820 -1.125 0.000 2.414 32 A HA 0.984 5.314 4.320 0.017 0.000 0.306 32 A C -1.551 175.460 177.584 -0.955 0.000 1.054 32 A CA -0.112 51.435 52.037 -0.817 0.000 0.724 32 A CB 1.289 19.988 19.000 -0.501 0.000 1.267 32 A HN 1.576 nan 8.150 nan 0.000 0.418 33 A N 1.145 123.642 122.820 -0.538 0.000 2.612 33 A HA 0.840 5.169 4.320 0.017 0.000 0.293 33 A C -1.402 176.137 177.584 -0.076 0.000 1.075 33 A CA -0.265 51.617 52.037 -0.258 0.000 0.680 33 A CB 0.947 19.908 19.000 -0.065 0.000 1.279 33 A HN 1.569 nan 8.150 nan 0.000 0.411 34 I N 0.001 120.593 120.570 0.037 0.000 2.841 34 I HA 0.520 4.700 4.170 0.017 0.000 0.298 34 I C -0.568 175.694 176.117 0.241 0.000 1.304 34 I CA -0.591 60.766 61.300 0.095 0.000 1.019 34 I CB 2.001 39.990 38.000 -0.018 0.000 1.282 34 I HN 0.823 nan 8.210 nan 0.000 0.432 35 R N 3.451 124.092 120.500 0.236 0.000 2.368 35 R HA 0.615 4.965 4.340 0.017 0.000 0.302 35 R C -0.818 175.667 176.300 0.309 0.000 1.002 35 R CA -0.203 56.070 56.100 0.289 0.000 0.929 35 R CB 1.445 31.875 30.300 0.217 0.000 1.073 35 R HN 0.727 nan 8.270 nan 0.000 0.464 36 T N -0.225 114.585 114.554 0.427 0.000 2.930 36 T HA 0.293 4.653 4.350 0.017 0.000 0.290 36 T C -0.138 174.784 174.700 0.370 0.000 1.052 36 T CA -1.042 61.303 62.100 0.410 0.000 1.017 36 T CB 1.530 70.730 68.868 0.553 0.000 1.137 36 T HN 0.630 nan 8.240 nan 0.000 0.511 37 D N 0.484 121.043 120.400 0.266 0.000 2.380 37 D HA 0.132 4.782 4.640 0.017 0.000 0.254 37 D C 1.630 178.076 176.300 0.244 0.000 1.288 37 D CA 0.013 54.130 54.000 0.196 0.000 1.008 37 D CB -0.022 40.846 40.800 0.114 0.000 1.099 37 D HN 0.597 nan 8.370 nan 0.000 0.537 38 S N -1.579 114.196 115.700 0.125 0.000 2.507 38 S HA -0.123 4.357 4.470 0.017 0.000 0.235 38 S C 0.937 175.467 174.600 -0.117 0.000 0.988 38 S CA 0.484 58.746 58.200 0.103 0.000 0.944 38 S CB -0.316 62.893 63.200 0.014 0.000 0.762 38 S HN 0.485 nan 8.310 nan 0.000 0.526 39 E N 0.092 120.203 120.200 -0.148 0.000 2.501 39 E HA 0.271 4.630 4.350 0.017 0.000 0.201 39 E C -0.495 175.998 176.600 -0.178 0.000 1.016 39 E CA -0.278 55.981 56.400 -0.236 0.000 0.920 39 E CB -0.123 29.540 29.700 -0.063 0.000 1.023 39 E HN 0.476 nan 8.360 nan 0.000 0.474 40 F N -0.792 119.236 119.950 0.130 0.000 2.884 40 F HA -0.266 4.270 4.527 0.016 0.000 0.294 40 F C -0.077 175.752 175.800 0.047 0.000 0.723 40 F CA 0.107 58.153 58.000 0.077 0.000 1.294 40 F CB -2.784 36.191 39.000 -0.042 0.000 1.551 40 F HN -0.003 nan 8.300 nan 0.000 0.363 41 N N 0.300 119.113 118.700 0.189 0.000 2.475 41 N HA 0.405 5.155 4.740 0.017 0.000 0.267 41 N C -0.097 175.505 175.510 0.155 0.000 1.169 41 N CA -0.427 52.701 53.050 0.131 0.000 0.947 41 N CB 1.020 39.560 38.487 0.088 0.000 1.061 41 N HN 0.030 nan 8.380 nan 0.000 0.466 42 V N 3.900 123.892 119.914 0.130 0.000 2.493 42 V HA -0.035 4.094 4.120 0.017 0.000 0.292 42 V C 1.394 177.565 176.094 0.128 0.000 1.016 42 V CA 0.497 62.885 62.300 0.148 0.000 1.097 42 V CB -0.279 31.633 31.823 0.148 0.000 0.947 42 V HN 0.698 nan 8.190 nan 0.000 0.479 43 I N 2.160 122.816 120.570 0.143 0.000 4.323 43 I HA 0.531 4.711 4.170 0.017 0.000 0.328 43 I C 0.990 177.173 176.117 0.111 0.000 1.310 43 I CA 0.177 61.547 61.300 0.116 0.000 1.186 43 I CB 0.394 38.462 38.000 0.114 0.000 1.130 43 I HN 0.557 nan 8.210 nan 0.000 0.411 44 G N 1.266 110.144 108.800 0.130 0.000 2.521 44 G HA2 0.476 4.446 3.960 0.017 0.000 0.323 44 G HA3 0.476 4.446 3.960 0.017 0.000 0.323 44 G C -0.819 174.149 174.900 0.114 0.000 1.211 44 G CA -0.353 44.819 45.100 0.120 0.000 0.979 44 G HN 0.046 nan 8.290 nan 0.000 0.490 45 E N 0.181 120.444 120.200 0.104 0.000 2.319 45 E HA 0.307 4.667 4.350 0.017 0.000 0.268 45 E C -2.169 174.490 176.600 0.098 0.000 1.050 45 E CA -1.757 54.704 56.400 0.101 0.000 0.878 45 E CB 1.093 30.848 29.700 0.090 0.000 1.066 45 E HN 0.112 nan 8.360 nan 0.000 0.406 46 P HA 0.020 nan 4.420 nan 0.000 0.265 46 P C -0.546 176.796 177.300 0.070 0.000 1.193 46 P CA 0.347 63.469 63.100 0.038 0.000 0.765 46 P CB 0.498 32.218 31.700 0.034 0.000 0.823 47 E N 2.361 122.598 120.200 0.062 0.000 2.102 47 E HA 0.353 4.713 4.350 0.017 0.000 0.263 47 E C -0.884 175.742 176.600 0.043 0.000 0.894 47 E CA -0.535 55.968 56.400 0.173 0.000 0.746 47 E CB 1.559 31.438 29.700 0.298 0.000 1.129 47 E HN 0.104 nan 8.360 nan 0.000 0.416 48 V N 4.961 124.930 119.914 0.092 0.000 2.569 48 V HA 0.582 4.712 4.120 0.017 0.000 0.301 48 V C -0.729 175.404 176.094 0.064 0.000 1.044 48 V CA -0.879 61.351 62.300 -0.117 0.000 0.874 48 V CB 0.686 32.451 31.823 -0.096 0.000 1.002 48 V HN 0.536 nan 8.190 nan 0.000 0.424 49 F N 2.686 122.635 119.950 -0.002 0.000 2.713 49 F HA 0.815 5.352 4.527 0.017 0.000 0.311 49 F C -1.629 174.214 175.800 0.072 0.000 1.141 49 F CA -1.536 56.516 58.000 0.088 0.000 0.939 49 F CB 1.194 40.308 39.000 0.190 0.000 1.325 49 F HN 0.312 nan 8.300 nan 0.000 0.453 50 Y N -0.151 120.452 120.300 0.505 0.000 2.528 50 Y HA 0.595 5.155 4.550 0.017 0.000 0.335 50 Y C -0.257 175.716 175.900 0.123 0.000 1.093 50 Y CA -1.012 57.247 58.100 0.265 0.000 1.134 50 Y CB 1.872 40.419 38.460 0.145 0.000 1.253 50 Y HN 0.985 nan 8.280 nan 0.000 0.478 51 C N 3.336 122.539 119.300 -0.161 0.000 2.319 51 C HA 0.412 4.882 4.460 0.017 0.000 0.323 51 C C -0.390 174.544 174.990 -0.093 0.000 1.277 51 C CA -1.254 57.470 59.018 -0.491 0.000 1.517 51 C CB -0.834 26.087 27.740 -1.366 0.000 2.206 51 C HN 0.771 nan 8.230 nan 0.000 0.486 52 K N 6.814 127.203 120.400 -0.020 0.000 2.436 52 K HA 0.173 4.503 4.320 0.017 0.000 0.282 52 K C -2.098 174.523 176.600 0.036 0.000 1.044 52 K CA -0.321 55.987 56.287 0.035 0.000 1.028 52 K CB 0.500 33.010 32.500 0.016 0.000 0.919 52 K HN 0.579 nan 8.250 nan 0.000 0.474 53 P HA 0.088 nan 4.420 nan 0.000 0.280 53 P C -0.797 176.591 177.300 0.146 0.000 1.244 53 P CA -0.432 62.748 63.100 0.133 0.000 0.784 53 P CB 1.258 33.067 31.700 0.180 0.000 0.913 54 A N 3.056 125.951 122.820 0.124 0.000 2.406 54 A HA 0.113 4.443 4.320 0.017 0.000 0.243 54 A C 1.088 178.850 177.584 0.296 0.000 1.082 54 A CA -0.090 52.046 52.037 0.165 0.000 0.786 54 A CB -0.159 18.928 19.000 0.146 0.000 1.029 54 A HN 0.657 nan 8.150 nan 0.000 0.495 55 D N -0.011 120.587 120.400 0.331 0.000 2.323 55 D HA -0.062 4.588 4.640 0.017 0.000 0.239 55 D C 0.135 176.673 176.300 0.396 0.000 1.129 55 D CA 0.622 54.820 54.000 0.330 0.000 0.865 55 D CB -0.015 40.941 40.800 0.259 0.000 0.913 55 D HN 0.518 nan 8.370 nan 0.000 0.517 56 D N -1.053 119.562 120.400 0.357 0.000 2.388 56 D HA 0.034 4.684 4.640 0.017 0.000 0.221 56 D C -0.519 175.782 176.300 0.002 0.000 1.133 56 D CA -0.678 53.332 54.000 0.016 0.000 0.831 56 D CB -0.673 40.111 40.800 -0.027 0.000 0.962 56 D HN 0.288 nan 8.370 nan 0.000 0.502 57 Y N 0.133 120.541 120.300 0.181 0.000 2.470 57 Y HA 0.485 5.045 4.550 0.017 0.000 0.341 57 Y C -1.976 174.084 175.900 0.268 0.000 1.021 57 Y CA -1.154 57.032 58.100 0.143 0.000 1.025 57 Y CB 1.523 40.043 38.460 0.100 0.000 1.266 57 Y HN -0.161 nan 8.280 nan 0.000 0.448 58 L N 8.040 129.008 121.223 -0.425 0.000 2.341 58 L HA 0.593 4.943 4.340 0.017 0.000 0.278 58 L C -2.328 174.061 176.870 -0.803 0.000 1.005 58 L CA -2.118 52.450 54.840 -0.454 0.000 0.818 58 L CB 2.229 43.985 42.059 -0.505 0.000 1.259 58 L HN 0.502 nan 8.230 nan 0.000 0.418 59 P HA 0.035 nan 4.420 nan 0.000 0.272 59 P C -1.225 176.164 177.300 0.148 0.000 1.223 59 P CA -0.434 62.558 63.100 -0.179 0.000 0.784 59 P CB 0.573 32.138 31.700 -0.224 0.000 0.923 60 Q N 2.579 122.528 119.800 0.248 0.000 2.271 60 Q HA 0.032 4.382 4.340 0.017 0.000 0.273 60 Q C -1.499 174.596 176.000 0.159 0.000 1.051 60 Q CA -1.209 54.726 55.803 0.219 0.000 0.901 60 Q CB -0.041 28.834 28.738 0.229 0.000 1.174 60 Q HN 0.370 nan 8.270 nan 0.000 0.385 61 P HA -0.212 nan 4.420 nan 0.000 0.216 61 P C 1.262 178.589 177.300 0.045 0.000 1.153 61 P CA 1.533 64.636 63.100 0.006 0.000 0.858 61 P CB 0.120 31.740 31.700 -0.133 0.000 0.789 62 G N 0.037 108.865 108.800 0.047 0.000 2.469 62 G HA2 -0.300 3.670 3.960 0.017 0.000 0.219 62 G HA3 -0.300 3.670 3.960 0.017 0.000 0.219 62 G C 1.660 176.594 174.900 0.057 0.000 1.150 62 G CA 1.077 46.206 45.100 0.048 0.000 0.763 62 G HN 0.347 nan 8.290 nan 0.000 0.561 63 A N 0.035 122.921 122.820 0.109 0.000 1.902 63 A HA 0.069 4.399 4.320 0.017 0.000 0.217 63 A C 2.611 180.269 177.584 0.124 0.000 1.181 63 A CA 1.894 54.007 52.037 0.127 0.000 0.623 63 A CB -0.638 18.489 19.000 0.213 0.000 0.818 63 A HN 0.282 nan 8.150 nan 0.000 0.443 64 V N 0.265 120.279 119.914 0.167 0.000 2.427 64 V HA -0.229 3.901 4.120 0.017 0.000 0.248 64 V C 2.503 178.636 176.094 0.065 0.000 1.051 64 V CA 1.762 64.158 62.300 0.161 0.000 1.048 64 V CB -0.754 31.187 31.823 0.196 0.000 0.666 64 V HN 0.562 nan 8.190 nan 0.000 0.456 65 L N -0.872 120.361 121.223 0.017 0.000 2.131 65 L HA -0.171 4.179 4.340 0.017 0.000 0.210 65 L C 2.284 179.113 176.870 -0.068 0.000 1.092 65 L CA 1.519 56.323 54.840 -0.061 0.000 0.759 65 L CB -0.465 41.506 42.059 -0.146 0.000 0.903 65 L HN 0.294 nan 8.230 nan 0.000 0.435 66 I N -0.412 120.137 120.570 -0.035 0.000 2.235 66 I HA -0.225 3.955 4.170 0.017 0.000 0.241 66 I C 2.723 178.825 176.117 -0.025 0.000 1.085 66 I CA 1.816 63.093 61.300 -0.038 0.000 1.378 66 I CB -0.276 37.707 38.000 -0.029 0.000 1.076 66 I HN 0.333 nan 8.210 nan 0.000 0.415 67 T N -2.091 112.464 114.554 0.002 0.000 2.978 67 T HA 0.114 4.474 4.350 0.017 0.000 0.262 67 T C 1.749 176.459 174.700 0.017 0.000 1.063 67 T CA 0.670 62.773 62.100 0.004 0.000 1.140 67 T CB -0.153 68.718 68.868 0.005 0.000 0.886 67 T HN 0.518 nan 8.240 nan 0.000 0.470 68 G N 1.548 110.366 108.800 0.030 0.000 2.168 68 G HA2 -0.224 3.746 3.960 0.017 0.000 0.263 68 G HA3 -0.224 3.746 3.960 0.017 0.000 0.263 68 G C 0.043 174.987 174.900 0.074 0.000 0.977 68 G CA 0.293 45.417 45.100 0.040 0.000 0.659 68 G HN 0.694 nan 8.290 nan 0.000 0.533 69 I N 2.567 123.199 120.570 0.102 0.000 2.307 69 I HA 0.340 4.520 4.170 0.017 0.000 0.289 69 I C 1.178 177.444 176.117 0.248 0.000 1.021 69 I CA -0.196 61.194 61.300 0.149 0.000 1.224 69 I CB 1.151 39.228 38.000 0.130 0.000 1.376 69 I HN 0.246 nan 8.210 nan 0.000 0.470 70 T N 3.773 118.437 114.554 0.183 0.000 2.868 70 T HA 0.236 4.596 4.350 0.017 0.000 0.292 70 T C -1.436 173.346 174.700 0.137 0.000 1.028 70 T CA -1.566 60.621 62.100 0.145 0.000 1.059 70 T CB 1.128 70.023 68.868 0.044 0.000 0.991 70 T HN 0.362 nan 8.240 nan 0.000 0.531 71 P HA -0.126 nan 4.420 nan 0.000 0.218 71 P C 1.258 178.299 177.300 -0.433 0.000 1.149 71 P CA 1.137 63.861 63.100 -0.627 0.000 0.817 71 P CB 0.130 30.919 31.700 -1.519 0.000 0.785 72 Q N 0.264 119.888 119.800 -0.292 0.000 2.096 72 Q HA -0.181 4.169 4.340 0.017 0.000 0.204 72 Q C 2.389 178.366 176.000 -0.039 0.000 0.982 72 Q CA 1.714 57.474 55.803 -0.071 0.000 0.850 72 Q CB -0.737 28.010 28.738 0.016 0.000 0.901 72 Q HN 0.429 nan 8.270 nan 0.000 0.422 73 E N -0.126 120.052 120.200 -0.037 0.000 2.047 73 E HA -0.181 4.179 4.350 0.017 0.000 0.191 73 E C 1.888 178.407 176.600 -0.136 0.000 0.987 73 E CA 0.942 57.287 56.400 -0.091 0.000 0.799 73 E CB -0.133 29.517 29.700 -0.083 0.000 0.752 73 E HN 0.360 nan 8.360 nan 0.000 0.449 74 A N 1.470 124.309 122.820 0.031 0.000 1.933 74 A HA -0.212 4.118 4.320 0.017 0.000 0.218 74 A C 2.197 179.829 177.584 0.080 0.000 1.175 74 A CA 1.654 53.773 52.037 0.137 0.000 0.628 74 A CB -0.574 18.673 19.000 0.411 0.000 0.814 74 A HN 0.228 nan 8.150 nan 0.000 0.444 75 R N -0.537 119.993 120.500 0.050 0.000 2.075 75 R HA -0.061 4.289 4.340 0.017 0.000 0.232 75 R C 2.226 178.545 176.300 0.032 0.000 1.126 75 R CA 1.398 57.531 56.100 0.055 0.000 0.963 75 R CB -0.338 30.012 30.300 0.084 0.000 0.858 75 R HN 0.437 nan 8.270 nan 0.000 0.435 76 A N 0.597 123.416 122.820 -0.002 0.000 1.970 76 A HA -0.052 4.278 4.320 0.017 0.000 0.216 76 A C 1.673 179.240 177.584 -0.028 0.000 1.170 76 A CA 1.094 53.124 52.037 -0.011 0.000 0.645 76 A CB 0.001 18.988 19.000 -0.021 0.000 0.816 76 A HN 0.289 nan 8.150 nan 0.000 0.447 77 K N -0.629 119.718 120.400 -0.089 0.000 2.354 77 K HA 0.168 4.498 4.320 0.017 0.000 0.194 77 K C 1.007 177.656 176.600 0.082 0.000 1.038 77 K CA 0.301 56.531 56.287 -0.096 0.000 1.052 77 K CB 0.444 32.682 32.500 -0.437 0.000 0.861 77 K HN 0.381 nan 8.250 nan 0.000 0.535 78 G N 1.153 110.019 108.800 0.111 0.000 2.547 78 G HA2 0.245 4.215 3.960 0.017 0.000 0.291 78 G HA3 0.245 4.215 3.960 0.017 0.000 0.291 78 G C -0.701 174.285 174.900 0.144 0.000 1.211 78 G CA -0.436 44.787 45.100 0.206 0.000 0.950 78 G HN 0.035 nan 8.290 nan 0.000 0.504 79 E N -0.486 119.811 120.200 0.162 0.000 2.264 79 E HA 0.239 4.599 4.350 0.017 0.000 0.260 79 E C -0.229 176.405 176.600 0.057 0.000 0.961 79 E CA -0.864 55.595 56.400 0.099 0.000 0.834 79 E CB 1.144 30.905 29.700 0.102 0.000 1.230 79 E HN 0.628 nan 8.360 nan 0.000 0.412 80 N N 0.288 118.987 118.700 -0.003 0.000 2.340 80 N HA -0.125 4.625 4.740 0.017 0.000 0.236 80 N C 0.567 176.068 175.510 -0.015 0.000 1.296 80 N CA 0.177 53.178 53.050 -0.082 0.000 0.896 80 N CB 0.503 38.848 38.487 -0.237 0.000 1.127 80 N HN 0.630 nan 8.380 nan 0.000 0.442 81 E N -0.076 120.094 120.200 -0.051 0.000 2.153 81 E HA -0.190 4.170 4.350 0.017 0.000 0.194 81 E C 1.673 178.378 176.600 0.174 0.000 0.988 81 E CA 1.144 57.591 56.400 0.080 0.000 0.811 81 E CB -0.249 29.471 29.700 0.033 0.000 0.746 81 E HN 0.719 nan 8.360 nan 0.000 0.466 82 A N 1.166 124.023 122.820 0.061 0.000 1.883 82 A HA -0.189 4.141 4.320 0.017 0.000 0.217 82 A C 2.360 180.072 177.584 0.212 0.000 1.186 82 A CA 2.012 54.168 52.037 0.198 0.000 0.624 82 A CB -0.749 18.307 19.000 0.093 0.000 0.822 82 A HN 0.397 nan 8.150 nan 0.000 0.444 83 A N -1.783 121.117 122.820 0.133 0.000 1.929 83 A HA 0.098 4.428 4.320 0.017 0.000 0.216 83 A C 1.999 179.624 177.584 0.068 0.000 1.176 83 A CA 1.340 53.433 52.037 0.094 0.000 0.628 83 A CB -0.635 18.402 19.000 0.062 0.000 0.816 83 A HN 0.581 nan 8.150 nan 0.000 0.444 84 F N 1.240 121.176 119.950 -0.025 0.000 2.069 84 F HA -0.155 4.382 4.527 0.017 0.000 0.298 84 F C 2.563 178.339 175.800 -0.039 0.000 1.113 84 F CA 1.276 59.280 58.000 0.007 0.000 1.214 84 F CB -0.561 38.509 39.000 0.117 0.000 0.978 84 F HN 0.250 nan 8.300 nan 0.000 0.474 85 A N 0.278 123.168 122.820 0.118 0.000 1.908 85 A HA -0.119 4.211 4.320 0.017 0.000 0.218 85 A C 2.427 179.832 177.584 -0.299 0.000 1.181 85 A CA 2.050 54.073 52.037 -0.024 0.000 0.627 85 A CB -1.627 17.493 19.000 0.201 0.000 0.818 85 A HN 0.526 nan 8.150 nan 0.000 0.445 86 A N -0.241 122.499 122.820 -0.134 0.000 1.908 86 A HA -0.200 4.130 4.320 0.017 0.000 0.218 86 A C 2.263 179.703 177.584 -0.241 0.000 1.181 86 A CA 1.654 53.613 52.037 -0.131 0.000 0.627 86 A CB -0.484 18.547 19.000 0.052 0.000 0.818 86 A HN 0.575 nan 8.150 nan 0.000 0.445 87 R N -0.700 119.591 120.500 -0.348 0.000 2.075 87 R HA -0.023 4.327 4.340 0.017 0.000 0.232 87 R C 2.031 178.058 176.300 -0.455 0.000 1.126 87 R CA 1.557 57.374 56.100 -0.472 0.000 0.963 87 R CB -0.480 29.244 30.300 -0.958 0.000 0.858 87 R HN 0.583 nan 8.270 nan 0.000 0.435 88 I N -0.258 119.936 120.570 -0.627 0.000 2.202 88 I HA -0.299 3.881 4.170 0.017 0.000 0.242 88 I C 2.721 178.416 176.117 -0.704 0.000 1.091 88 I CA 1.224 61.938 61.300 -0.976 0.000 1.368 88 I CB -0.545 36.651 38.000 -1.339 0.000 1.058 88 I HN 0.292 nan 8.210 nan 0.000 0.410 89 H N 1.225 119.951 119.070 -0.574 0.000 2.352 89 H HA -0.178 4.388 4.556 0.017 0.000 0.299 89 H C 2.395 177.575 175.328 -0.248 0.000 1.097 89 H CA 2.105 57.838 56.048 -0.525 0.000 1.311 89 H CB 0.167 29.256 29.762 -1.122 0.000 1.377 89 H HN 0.398 nan 8.280 nan 0.000 0.504 90 S N 0.138 115.732 115.700 -0.176 0.000 2.423 90 S HA -0.074 4.406 4.470 0.017 0.000 0.231 90 S C 2.409 176.970 174.600 -0.065 0.000 1.014 90 S CA 0.888 59.027 58.200 -0.101 0.000 0.965 90 S CB -0.551 62.610 63.200 -0.066 0.000 0.785 90 S HN 0.373 nan 8.310 nan 0.000 0.495 91 L N -0.791 120.399 121.223 -0.054 0.000 2.095 91 L HA 0.134 4.484 4.340 0.017 0.000 0.204 91 L C 2.303 179.325 176.870 0.253 0.000 1.080 91 L CA 0.923 55.825 54.840 0.103 0.000 0.759 91 L CB -0.501 41.652 42.059 0.157 0.000 0.914 91 L HN 0.226 nan 8.230 nan 0.000 0.439 92 F N 0.321 120.222 119.950 -0.081 0.000 2.407 92 F HA -0.103 4.435 4.527 0.018 0.000 0.299 92 F C 2.538 178.347 175.800 0.014 0.000 1.097 92 F CA 1.253 59.247 58.000 -0.010 0.000 1.422 92 F CB -1.141 37.834 39.000 -0.042 0.000 1.067 92 F HN 0.181 nan 8.300 nan 0.000 0.539 93 T N -3.258 111.334 114.554 0.064 0.000 3.105 93 T HA 0.244 4.604 4.350 0.017 0.000 0.253 93 T C 0.502 175.191 174.700 -0.019 0.000 1.047 93 T CA -0.018 62.080 62.100 -0.003 0.000 0.944 93 T CB -0.807 67.932 68.868 -0.215 0.000 1.016 93 T HN -0.192 nan 8.240 nan 0.000 0.544 94 V N 4.083 123.998 119.914 0.002 0.000 2.557 94 V HA 0.155 4.285 4.120 0.017 0.000 0.301 94 V C -2.005 174.081 176.094 -0.013 0.000 1.026 94 V CA -1.308 60.981 62.300 -0.020 0.000 1.137 94 V CB 0.181 32.017 31.823 0.022 0.000 0.917 94 V HN 0.334 nan 8.190 nan 0.000 0.484 95 P HA 0.076 nan 4.420 nan 0.000 0.267 95 P C 0.139 177.446 177.300 0.010 0.000 1.200 95 P CA -0.076 63.021 63.100 -0.006 0.000 0.772 95 P CB 0.155 31.828 31.700 -0.044 0.000 0.855 96 K N -1.574 118.840 120.400 0.022 0.000 3.129 96 K HA -0.122 4.207 4.320 0.017 0.000 0.273 96 K C -0.546 176.030 176.600 -0.041 0.000 1.123 96 K CA 0.591 56.871 56.287 -0.012 0.000 0.800 96 K CB -2.528 29.962 32.500 -0.016 0.000 1.238 96 K HN 0.486 nan 8.250 nan 0.000 0.492 97 T N 0.722 115.264 114.554 -0.021 0.000 2.767 97 T HA 0.231 4.591 4.350 0.017 0.000 0.288 97 T C -0.004 174.661 174.700 -0.059 0.000 0.963 97 T CA -0.543 61.539 62.100 -0.030 0.000 1.019 97 T CB 1.255 70.139 68.868 0.027 0.000 0.923 97 T HN 0.378 nan 8.240 nan 0.000 0.468 98 C N 6.332 125.557 119.300 -0.125 0.000 2.281 98 C HA 0.559 5.029 4.460 0.017 0.000 0.336 98 C C 0.034 175.056 174.990 0.054 0.000 1.217 98 C CA -1.016 57.971 59.018 -0.050 0.000 1.730 98 C CB -2.339 25.324 27.740 -0.127 0.000 2.338 98 C HN 0.744 nan 8.230 nan 0.000 0.521 99 I N 8.272 128.862 120.570 0.033 0.000 2.352 99 I HA 0.458 4.638 4.170 0.017 0.000 0.290 99 I C 0.323 176.515 176.117 0.124 0.000 1.036 99 I CA 0.597 61.872 61.300 -0.040 0.000 1.336 99 I CB 0.598 38.406 38.000 -0.320 0.000 1.407 99 I HN 0.675 nan 8.210 nan 0.000 0.497 100 L N 3.739 125.053 121.223 0.152 0.000 2.479 100 L HA 1.104 5.454 4.340 0.017 0.000 0.255 100 L C -0.367 176.547 176.870 0.073 0.000 1.026 100 L CA -0.550 54.372 54.840 0.137 0.000 0.842 100 L CB 2.068 44.182 42.059 0.091 0.000 1.444 100 L HN 0.610 nan 8.230 nan 0.000 0.409 101 G N -0.221 108.581 108.800 0.003 0.000 2.793 101 G HA2 0.394 4.364 3.960 0.017 0.000 0.248 101 G HA3 0.394 4.364 3.960 0.017 0.000 0.248 101 G C -2.485 172.445 174.900 0.049 0.000 1.198 101 G CA -0.422 44.648 45.100 -0.050 0.000 0.865 101 G HN 0.684 nan 8.290 nan 0.000 0.534 102 Y N 1.515 121.771 120.300 -0.072 0.000 2.402 102 Y HA 0.463 5.023 4.550 0.016 0.000 0.325 102 Y C 0.684 176.580 175.900 -0.007 0.000 1.009 102 Y CA -0.068 58.006 58.100 -0.044 0.000 1.278 102 Y CB 0.765 39.197 38.460 -0.046 0.000 1.105 102 Y HN 0.803 nan 8.280 nan 0.000 0.476 103 N N 3.504 122.041 118.700 -0.272 0.000 2.850 103 N HA -0.272 4.478 4.740 0.017 0.000 0.249 103 N C 0.328 175.883 175.510 0.074 0.000 1.060 103 N CA 0.752 53.746 53.050 -0.094 0.000 0.825 103 N CB -0.472 38.005 38.487 -0.016 0.000 1.132 103 N HN 0.892 nan 8.380 nan 0.000 0.564 104 N N 0.115 118.854 118.700 0.065 0.000 2.244 104 N HA -0.096 4.654 4.740 0.017 0.000 0.183 104 N C 1.594 177.209 175.510 0.174 0.000 1.016 104 N CA 1.631 54.776 53.050 0.159 0.000 0.866 104 N CB -0.606 37.985 38.487 0.172 0.000 0.980 104 N HN 0.152 nan 8.380 nan 0.000 0.430 105 V N 1.132 121.114 119.914 0.114 0.000 2.332 105 V HA -0.158 3.972 4.120 0.017 0.000 0.248 105 V C 2.640 178.793 176.094 0.099 0.000 1.055 105 V CA 1.794 64.161 62.300 0.113 0.000 1.038 105 V CB -0.607 31.258 31.823 0.071 0.000 0.651 105 V HN 0.286 nan 8.190 nan 0.000 0.450 106 R N -2.690 117.863 120.500 0.088 0.000 2.254 106 R HA 0.128 4.478 4.340 0.017 0.000 0.195 106 R C 1.542 177.954 176.300 0.187 0.000 0.957 106 R CA 0.643 56.798 56.100 0.091 0.000 1.024 106 R CB 0.230 30.558 30.300 0.047 0.000 0.952 106 R HN 0.535 nan 8.270 nan 0.000 0.484 107 F N -0.667 119.306 119.950 0.040 0.000 2.102 107 F HA 0.195 4.731 4.527 0.016 0.000 0.245 107 F C 0.812 176.664 175.800 0.087 0.000 1.049 107 F CA 0.420 58.448 58.000 0.046 0.000 1.227 107 F CB -0.024 38.999 39.000 0.039 0.000 1.527 107 F HN -0.167 nan 8.300 nan 0.000 0.624 108 D N 0.731 121.171 120.400 0.067 0.000 2.149 108 D HA -0.173 4.477 4.640 0.017 0.000 0.198 108 D C 1.448 177.830 176.300 0.137 0.000 0.990 108 D CA 1.771 55.827 54.000 0.095 0.000 0.839 108 D CB -0.246 40.822 40.800 0.447 0.000 0.948 108 D HN 0.259 nan 8.370 nan 0.000 0.460 109 D N 0.314 120.847 120.400 0.221 0.000 2.178 109 D HA -0.105 4.545 4.640 0.017 0.000 0.202 109 D C 1.898 178.281 176.300 0.139 0.000 0.974 109 D CA 0.657 54.830 54.000 0.288 0.000 0.841 109 D CB -0.082 40.956 40.800 0.397 0.000 0.953 109 D HN 0.196 nan 8.370 nan 0.000 0.478 110 E N 0.366 120.576 120.200 0.016 0.000 2.072 110 E HA -0.073 4.287 4.350 0.017 0.000 0.191 110 E C 2.436 178.917 176.600 -0.199 0.000 0.985 110 E CA 0.250 56.626 56.400 -0.040 0.000 0.801 110 E CB -0.235 29.449 29.700 -0.028 0.000 0.750 110 E HN 0.161 nan 8.360 nan 0.000 0.452 111 V N 1.415 121.080 119.914 -0.415 0.000 2.287 111 V HA -0.260 3.870 4.120 0.017 0.000 0.248 111 V C 2.401 178.199 176.094 -0.494 0.000 1.053 111 V CA 2.210 64.163 62.300 -0.579 0.000 1.027 111 V CB -0.979 30.214 31.823 -1.050 0.000 0.646 111 V HN 0.276 nan 8.190 nan 0.000 0.447 112 T N -0.294 113.998 114.554 -0.436 0.000 2.652 112 T HA -0.241 4.119 4.350 0.017 0.000 0.267 112 T C 2.063 176.364 174.700 -0.665 0.000 1.039 112 T CA 1.803 63.519 62.100 -0.639 0.000 1.153 112 T CB -0.295 68.185 68.868 -0.647 0.000 0.863 112 T HN 0.410 nan 8.240 nan 0.000 0.428 113 R N 0.988 121.328 120.500 -0.266 0.000 2.103 113 R HA -0.061 4.288 4.340 0.017 0.000 0.242 113 R C 2.515 178.756 176.300 -0.099 0.000 1.142 113 R CA 1.420 57.451 56.100 -0.114 0.000 0.960 113 R CB -0.272 29.994 30.300 -0.057 0.000 0.858 113 R HN 0.396 nan 8.270 nan 0.000 0.439 114 N N 0.570 119.195 118.700 -0.124 0.000 2.171 114 N HA -0.089 4.661 4.740 0.017 0.000 0.184 114 N C 1.924 177.475 175.510 0.068 0.000 1.021 114 N CA 1.100 54.142 53.050 -0.012 0.000 0.854 114 N CB -0.032 38.424 38.487 -0.052 0.000 0.994 114 N HN 0.201 nan 8.380 nan 0.000 0.426 115 I N 0.651 121.196 120.570 -0.041 0.000 2.226 115 I HA -0.255 3.925 4.170 0.017 0.000 0.245 115 I C 1.872 178.148 176.117 0.264 0.000 1.100 115 I CA 0.961 62.299 61.300 0.063 0.000 1.374 115 I CB -0.230 37.765 38.000 -0.008 0.000 1.057 115 I HN -0.027 nan 8.210 nan 0.000 0.413 116 F N 0.209 120.170 119.950 0.018 0.000 2.113 116 F HA -0.238 4.299 4.527 0.016 0.000 0.297 116 F C 2.566 178.425 175.800 0.098 0.000 1.103 116 F CA 0.995 59.049 58.000 0.089 0.000 1.248 116 F CB -1.628 37.411 39.000 0.064 0.000 0.999 116 F HN 0.098 nan 8.300 nan 0.000 0.475 117 Y N 1.503 121.874 120.300 0.119 0.000 2.081 117 Y HA -0.273 4.287 4.550 0.017 0.000 0.280 117 Y C 2.571 178.378 175.900 -0.156 0.000 1.163 117 Y CA 1.962 60.038 58.100 -0.041 0.000 1.135 117 Y CB -0.580 37.844 38.460 -0.060 0.000 0.970 117 Y HN -0.066 nan 8.280 nan 0.000 0.498 118 R N -0.091 120.315 120.500 -0.157 0.000 2.152 118 R HA -0.089 4.261 4.340 0.017 0.000 0.232 118 R C 0.734 176.970 176.300 -0.107 0.000 1.117 118 R CA 1.271 57.230 56.100 -0.234 0.000 0.981 118 R CB -0.238 30.059 30.300 -0.005 0.000 0.870 118 R HN 0.462 nan 8.270 nan 0.000 0.451 119 N N -0.241 118.483 118.700 0.039 0.000 2.275 119 N HA 0.076 4.826 4.740 0.017 0.000 0.236 119 N C -0.680 174.835 175.510 0.009 0.000 1.154 119 N CA 0.024 53.205 53.050 0.218 0.000 0.866 119 N CB 0.702 39.464 38.487 0.457 0.000 1.093 119 N HN 0.024 nan 8.380 nan 0.000 0.515 120 F N -0.553 119.156 119.950 -0.400 0.000 2.926 120 F HA -0.278 4.259 4.527 0.017 0.000 0.288 120 F C -0.452 175.021 175.800 -0.545 0.000 0.756 120 F CA 0.220 57.900 58.000 -0.533 0.000 1.292 120 F CB -2.601 35.969 39.000 -0.716 0.000 1.482 120 F HN 0.100 nan 8.300 nan 0.000 0.400 121 Y N -0.042 120.143 120.300 -0.192 0.000 2.376 121 Y HA 0.339 4.899 4.550 0.017 0.000 0.325 121 Y C 0.911 176.752 175.900 -0.099 0.000 1.199 121 Y CA -1.132 56.795 58.100 -0.288 0.000 1.206 121 Y CB 0.378 38.430 38.460 -0.679 0.000 1.229 121 Y HN -0.049 nan 8.280 nan 0.000 0.480 122 D N 3.310 123.793 120.400 0.139 0.000 2.472 122 D HA -0.005 4.645 4.640 0.017 0.000 0.248 122 D C -1.897 174.654 176.300 0.418 0.000 1.174 122 D CA -0.933 53.227 54.000 0.267 0.000 0.883 122 D CB 1.345 42.310 40.800 0.274 0.000 1.149 122 D HN 0.320 nan 8.370 nan 0.000 0.488 123 P HA -0.038 nan 4.420 nan 0.000 0.230 123 P C 0.035 177.454 177.300 0.197 0.000 1.158 123 P CA 0.943 64.156 63.100 0.188 0.000 0.769 123 P CB 0.143 31.638 31.700 -0.342 0.000 0.807 124 Y N -1.931 118.707 120.300 0.564 0.000 2.585 124 Y HA 0.401 4.961 4.550 0.016 0.000 0.272 124 Y C 2.439 178.363 175.900 0.039 0.000 1.119 124 Y CA 0.186 58.473 58.100 0.312 0.000 1.255 124 Y CB -1.085 37.605 38.460 0.383 0.000 1.284 124 Y HN -0.205 nan 8.280 nan 0.000 0.499 125 A N 1.941 124.918 122.820 0.262 0.000 1.940 125 A HA -0.188 4.142 4.320 0.017 0.000 0.219 125 A C 1.940 179.249 177.584 -0.458 0.000 1.176 125 A CA 1.734 53.613 52.037 -0.263 0.000 0.631 125 A CB -1.390 17.525 19.000 -0.140 0.000 0.814 125 A HN 0.763 nan 8.150 nan 0.000 0.446 126 W N 0.986 122.280 121.300 -0.009 0.000 2.331 126 W HA -0.224 4.446 4.660 0.017 0.000 0.291 126 W C 1.735 178.244 176.519 -0.018 0.000 1.214 126 W CA 1.678 59.040 57.345 0.029 0.000 1.228 126 W CB -1.591 28.058 29.460 0.313 0.000 1.135 126 W HN 0.557 nan 8.180 nan 0.000 0.537 127 S N -0.445 114.779 115.700 -0.794 0.000 2.562 127 S HA -0.055 4.425 4.470 0.017 0.000 0.221 127 S C 1.464 175.946 174.600 -0.197 0.000 0.975 127 S CA 0.756 58.529 58.200 -0.711 0.000 0.918 127 S CB -1.250 61.230 63.200 -1.199 0.000 0.772 127 S HN 0.655 nan 8.310 nan 0.000 0.531 128 W N -0.211 120.955 121.300 -0.224 0.000 2.576 128 W HA 0.412 5.082 4.660 0.016 0.000 0.236 128 W C -0.091 176.357 176.519 -0.119 0.000 0.989 128 W CA -0.544 56.707 57.345 -0.156 0.000 1.254 128 W CB -0.238 29.127 29.460 -0.158 0.000 0.857 128 W HN 0.126 nan 8.180 nan 0.000 0.662 129 Q N 1.594 120.922 119.800 -0.786 0.000 2.421 129 Q HA 0.012 4.362 4.340 0.017 0.000 0.255 129 Q C -0.267 175.508 176.000 -0.376 0.000 1.013 129 Q CA 0.775 56.097 55.803 -0.803 0.000 0.895 129 Q CB 0.117 28.175 28.738 -1.133 0.000 1.271 129 Q HN 0.289 nan 8.270 nan 0.000 0.460 130 H N 0.417 119.431 119.070 -0.093 0.000 2.770 130 H HA -0.202 4.364 4.556 0.016 0.000 0.309 130 H C -0.825 174.489 175.328 -0.024 0.000 1.206 130 H CA 0.414 56.436 56.048 -0.044 0.000 1.147 130 H CB -1.655 28.076 29.762 -0.052 0.000 1.422 130 H HN 0.874 nan 8.280 nan 0.000 0.420 131 D N -2.497 117.939 120.400 0.060 0.000 3.076 131 D HA -0.172 4.478 4.640 0.017 0.000 0.218 131 D C -0.116 176.188 176.300 0.007 0.000 1.156 131 D CA 1.231 55.250 54.000 0.033 0.000 0.921 131 D CB -0.677 40.135 40.800 0.018 0.000 1.113 131 D HN 0.614 nan 8.370 nan 0.000 0.418 132 N N -0.103 118.604 118.700 0.012 0.000 2.424 132 N HA 0.614 5.364 4.740 0.017 0.000 0.257 132 N C 0.179 175.672 175.510 -0.028 0.000 1.250 132 N CA 0.264 53.309 53.050 -0.009 0.000 0.946 132 N CB 1.034 39.523 38.487 0.002 0.000 1.175 132 N HN 0.263 nan 8.380 nan 0.000 0.477 133 S N -1.312 114.359 115.700 -0.047 0.000 2.656 133 S HA 0.784 5.263 4.470 0.017 0.000 0.273 133 S C -1.065 173.524 174.600 -0.019 0.000 1.168 133 S CA -1.089 57.074 58.200 -0.063 0.000 0.817 133 S CB 2.139 65.262 63.200 -0.128 0.000 1.146 133 S HN 0.731 nan 8.310 nan 0.000 0.475 134 R N -0.687 119.820 120.500 0.012 0.000 2.854 134 R HA 0.876 5.226 4.340 0.017 0.000 0.271 134 R C -1.819 174.637 176.300 0.259 0.000 0.994 134 R CA -0.698 55.476 56.100 0.124 0.000 0.945 134 R CB 1.102 31.462 30.300 0.101 0.000 1.194 134 R HN 0.655 nan 8.270 nan 0.000 0.476 135 W N 0.437 121.788 121.300 0.085 0.000 2.988 135 W HA 0.492 5.162 4.660 0.016 0.000 0.355 135 W C -1.827 174.740 176.519 0.080 0.000 1.233 135 W CA -0.610 56.792 57.345 0.095 0.000 1.176 135 W CB 2.234 31.808 29.460 0.191 0.000 1.477 135 W HN 0.737 nan 8.180 nan 0.000 0.582 136 D N 2.113 122.429 120.400 -0.141 0.000 2.861 136 D HA 0.172 4.822 4.640 0.017 0.000 0.216 136 D C 0.169 176.169 176.300 -0.500 0.000 1.323 136 D CA -0.332 53.529 54.000 -0.231 0.000 0.917 136 D CB 1.622 42.358 40.800 -0.107 0.000 1.582 136 D HN 0.225 nan 8.370 nan 0.000 0.576 137 L N 3.382 124.361 121.223 -0.407 0.000 2.376 137 L HA -0.035 4.315 4.340 0.017 0.000 0.219 137 L C 2.092 178.754 176.870 -0.347 0.000 1.133 137 L CA 0.588 55.223 54.840 -0.341 0.000 0.816 137 L CB -0.792 41.271 42.059 0.006 0.000 0.933 137 L HN 0.526 nan 8.230 nan 0.000 0.449 138 L N 0.163 120.968 121.223 -0.698 0.000 1.994 138 L HA -0.174 4.176 4.340 0.017 0.000 0.208 138 L C 1.936 178.585 176.870 -0.368 0.000 1.071 138 L CA 1.920 56.283 54.840 -0.795 0.000 0.745 138 L CB -0.584 40.954 42.059 -0.868 0.000 0.892 138 L HN 0.134 nan 8.230 nan 0.000 0.431 139 D N -1.012 119.208 120.400 -0.300 0.000 2.269 139 D HA -0.077 4.573 4.640 0.017 0.000 0.208 139 D C 2.335 178.563 176.300 -0.120 0.000 0.963 139 D CA 1.063 54.936 54.000 -0.212 0.000 0.864 139 D CB 0.009 40.723 40.800 -0.144 0.000 0.936 139 D HN 0.271 nan 8.370 nan 0.000 0.505 140 V N 0.981 120.821 119.914 -0.123 0.000 2.295 140 V HA -0.261 3.869 4.120 0.017 0.000 0.246 140 V C 2.405 178.574 176.094 0.125 0.000 1.049 140 V CA 1.222 63.520 62.300 -0.003 0.000 1.024 140 V CB -0.314 31.428 31.823 -0.136 0.000 0.648 140 V HN 0.199 nan 8.190 nan 0.000 0.447 141 M N -0.404 119.294 119.600 0.163 0.000 2.117 141 M HA -0.124 4.366 4.480 0.017 0.000 0.262 141 M C 2.266 178.748 176.300 0.303 0.000 1.065 141 M CA 1.597 57.149 55.300 0.419 0.000 1.114 141 M CB -1.389 31.570 32.600 0.597 0.000 1.361 141 M HN 0.278 nan 8.290 nan 0.000 0.408 142 R N -0.114 120.306 120.500 -0.133 0.000 2.081 142 R HA -0.076 4.274 4.340 0.017 0.000 0.235 142 R C 2.309 178.509 176.300 -0.167 0.000 1.131 142 R CA 1.554 57.359 56.100 -0.491 0.000 0.960 142 R CB -0.615 29.267 30.300 -0.697 0.000 0.856 142 R HN 0.415 nan 8.270 nan 0.000 0.436 143 A N 0.465 123.245 122.820 -0.067 0.000 1.902 143 A HA -0.220 4.110 4.320 0.017 0.000 0.217 143 A C 2.392 179.996 177.584 0.034 0.000 1.181 143 A CA 1.506 53.540 52.037 -0.005 0.000 0.623 143 A CB -1.017 18.022 19.000 0.065 0.000 0.818 143 A HN 0.518 nan 8.150 nan 0.000 0.443 144 C N -1.963 117.419 119.300 0.138 0.000 2.432 144 C HA -0.125 4.345 4.460 0.017 0.000 0.277 144 C C 2.475 177.465 174.990 -0.001 0.000 1.249 144 C CA 1.217 60.371 59.018 0.227 0.000 1.725 144 C CB -1.391 26.661 27.740 0.519 0.000 2.028 144 C HN 0.722 nan 8.230 nan 0.000 0.477 145 Y N 1.675 121.647 120.300 -0.547 0.000 2.128 145 Y HA -0.129 4.432 4.550 0.018 0.000 0.284 145 Y C 2.318 177.912 175.900 -0.510 0.000 1.154 145 Y CA 2.162 59.594 58.100 -1.113 0.000 1.149 145 Y CB -0.569 37.265 38.460 -1.043 0.000 0.976 145 Y HN 0.309 nan 8.280 nan 0.000 0.505 146 A N -0.342 122.301 122.820 -0.295 0.000 1.898 146 A HA -0.010 4.320 4.320 0.017 0.000 0.214 146 A C 2.087 179.503 177.584 -0.281 0.000 1.183 146 A CA 1.755 53.612 52.037 -0.300 0.000 0.622 146 A CB -0.684 18.215 19.000 -0.169 0.000 0.824 146 A HN 0.521 nan 8.150 nan 0.000 0.444 147 L N -2.544 118.572 121.223 -0.178 0.000 2.500 147 L HA 0.260 4.610 4.340 0.017 0.000 0.219 147 L C 0.551 177.378 176.870 -0.071 0.000 1.057 147 L CA 0.042 54.810 54.840 -0.120 0.000 0.854 147 L CB 0.257 42.270 42.059 -0.076 0.000 1.078 147 L HN 0.052 nan 8.230 nan 0.000 0.480 148 R N 0.282 120.765 120.500 -0.028 0.000 2.627 148 R HA 0.212 4.561 4.340 0.017 0.000 0.251 148 R C -2.196 174.179 176.300 0.125 0.000 1.524 148 R CA -1.065 55.064 56.100 0.049 0.000 1.606 148 R CB 0.370 30.729 30.300 0.097 0.000 1.396 148 R HN -0.040 nan 8.270 nan 0.000 0.724 149 P HA -0.089 nan 4.420 nan 0.000 0.233 149 P C 0.314 177.863 177.300 0.416 0.000 1.167 149 P CA 0.303 63.565 63.100 0.271 0.000 0.770 149 P CB 0.550 32.201 31.700 -0.083 0.000 0.837 150 E N 0.735 121.060 120.200 0.209 0.000 2.558 150 E HA 0.134 4.494 4.350 0.017 0.000 0.255 150 E C 1.010 177.694 176.600 0.140 0.000 0.968 150 E CA 0.946 57.437 56.400 0.152 0.000 0.939 150 E CB -0.514 29.242 29.700 0.093 0.000 0.921 150 E HN 0.257 nan 8.360 nan 0.000 0.477 151 G N 4.005 112.856 108.800 0.086 0.000 2.217 151 G HA2 -0.257 3.713 3.960 0.017 0.000 0.246 151 G HA3 -0.257 3.713 3.960 0.017 0.000 0.246 151 G C 0.217 175.087 174.900 -0.051 0.000 0.990 151 G CA 0.191 45.306 45.100 0.024 0.000 0.627 151 G HN 0.543 nan 8.290 nan 0.000 0.522 152 I N 1.103 121.614 120.570 -0.098 0.000 2.493 152 I HA 0.306 4.486 4.170 0.017 0.000 0.298 152 I C -0.111 175.619 176.117 -0.645 0.000 0.998 152 I CA -0.936 60.099 61.300 -0.441 0.000 1.137 152 I CB 1.684 39.285 38.000 -0.664 0.000 1.310 152 I HN 0.097 nan 8.210 nan 0.000 0.445 153 N N 4.912 123.267 118.700 -0.575 0.000 2.458 153 N HA 0.219 4.969 4.740 0.017 0.000 0.270 153 N C -1.606 173.563 175.510 -0.567 0.000 1.102 153 N CA -0.336 52.465 53.050 -0.414 0.000 0.967 153 N CB 0.596 38.951 38.487 -0.220 0.000 1.078 153 N HN 0.403 nan 8.380 nan 0.000 0.471 154 W N 4.035 125.354 121.300 0.031 0.000 2.298 154 W HA 0.318 4.987 4.660 0.015 0.000 0.327 154 W C -1.830 174.646 176.519 -0.070 0.000 0.988 154 W CA -1.623 55.726 57.345 0.006 0.000 1.448 154 W CB 0.658 30.238 29.460 0.200 0.000 1.243 154 W HN 0.308 nan 8.180 nan 0.000 0.388 155 P HA 0.166 nan 4.420 nan 0.000 0.274 155 P C -0.486 176.768 177.300 -0.077 0.000 1.231 155 P CA -0.067 63.009 63.100 -0.040 0.000 0.790 155 P CB 1.438 33.084 31.700 -0.090 0.000 0.951 156 E N 1.261 121.416 120.200 -0.075 0.000 2.231 156 E HA 0.154 4.514 4.350 0.017 0.000 0.277 156 E C 0.399 176.926 176.600 -0.121 0.000 0.999 156 E CA -0.682 55.670 56.400 -0.080 0.000 0.827 156 E CB 0.830 30.509 29.700 -0.035 0.000 1.101 156 E HN 0.504 nan 8.360 nan 0.000 0.393 157 N N 1.458 120.104 118.700 -0.090 0.000 2.322 157 N HA -0.014 4.736 4.740 0.017 0.000 0.270 157 N C 0.199 175.678 175.510 -0.051 0.000 1.286 157 N CA -0.243 52.757 53.050 -0.082 0.000 0.948 157 N CB 0.351 38.846 38.487 0.013 0.000 1.164 157 N HN 0.246 nan 8.380 nan 0.000 0.551 158 D N -1.363 119.018 120.400 -0.031 0.000 2.309 158 D HA -0.087 4.563 4.640 0.017 0.000 0.212 158 D C 0.065 176.365 176.300 -0.000 0.000 0.968 158 D CA 0.974 54.965 54.000 -0.016 0.000 0.882 158 D CB -0.176 40.623 40.800 -0.002 0.000 0.918 158 D HN 0.505 nan 8.370 nan 0.000 0.503 159 D N -1.033 119.373 120.400 0.011 0.000 2.350 159 D HA 0.150 4.800 4.640 0.017 0.000 0.213 159 D C 1.489 177.802 176.300 0.023 0.000 1.031 159 D CA 0.552 54.564 54.000 0.021 0.000 0.861 159 D CB 0.593 41.414 40.800 0.035 0.000 0.926 159 D HN 0.214 nan 8.370 nan 0.000 0.520 160 G N 0.815 109.623 108.800 0.013 0.000 2.132 160 G HA2 -0.254 3.716 3.960 0.017 0.000 0.234 160 G HA3 -0.254 3.716 3.960 0.017 0.000 0.234 160 G C 0.058 174.978 174.900 0.033 0.000 0.989 160 G CA -0.079 45.032 45.100 0.019 0.000 0.676 160 G HN 0.292 nan 8.290 nan 0.000 0.522 161 L N 1.259 122.499 121.223 0.028 0.000 2.334 161 L HA 0.568 4.918 4.340 0.017 0.000 0.272 161 L C -1.707 175.136 176.870 -0.045 0.000 1.020 161 L CA -2.668 52.192 54.840 0.033 0.000 0.812 161 L CB 1.782 43.886 42.059 0.074 0.000 1.264 161 L HN -0.107 nan 8.230 nan 0.000 0.439 162 P HA -0.000 nan 4.420 nan 0.000 0.268 162 P C -0.765 176.280 177.300 -0.424 0.000 1.204 162 P CA -0.081 62.783 63.100 -0.394 0.000 0.768 162 P CB 1.302 32.472 31.700 -0.883 0.000 0.842 163 S N 2.171 117.609 115.700 -0.437 0.000 2.508 163 S HA 0.493 4.973 4.470 0.017 0.000 0.284 163 S C -0.203 174.072 174.600 -0.542 0.000 1.192 163 S CA -0.583 57.471 58.200 -0.242 0.000 1.070 163 S CB -0.248 62.997 63.200 0.075 0.000 1.004 163 S HN 0.255 nan 8.310 nan 0.000 0.493 164 F N 2.543 122.559 119.950 0.110 0.000 2.698 164 F HA 0.419 4.956 4.527 0.016 0.000 0.304 164 F C 1.054 176.975 175.800 0.202 0.000 1.108 164 F CA -0.663 57.440 58.000 0.171 0.000 1.263 164 F CB 0.360 39.430 39.000 0.116 0.000 1.013 164 F HN 0.240 nan 8.300 nan 0.000 0.532 165 R N 1.591 122.190 120.500 0.164 0.000 2.489 165 R HA 0.033 4.383 4.340 0.017 0.000 0.287 165 R C 1.441 177.696 176.300 -0.074 0.000 1.053 165 R CA -0.120 55.970 56.100 -0.017 0.000 1.036 165 R CB 0.470 30.538 30.300 -0.386 0.000 0.966 165 R HN 0.292 nan 8.270 nan 0.000 0.432 166 L N 4.356 125.481 121.223 -0.164 0.000 2.013 166 L HA -0.257 4.093 4.340 0.017 0.000 0.212 166 L C 2.305 179.094 176.870 -0.133 0.000 1.073 166 L CA 2.052 56.647 54.840 -0.409 0.000 0.753 166 L CB -0.411 41.297 42.059 -0.585 0.000 0.890 166 L HN 0.705 nan 8.230 nan 0.000 0.432 167 E N -1.401 118.769 120.200 -0.050 0.000 2.153 167 E HA -0.286 4.074 4.350 0.017 0.000 0.194 167 E C 1.968 178.598 176.600 0.050 0.000 0.988 167 E CA 2.116 58.518 56.400 0.004 0.000 0.811 167 E CB -0.905 28.689 29.700 -0.177 0.000 0.746 167 E HN 0.750 nan 8.360 nan 0.000 0.466 168 H N 0.533 119.584 119.070 -0.032 0.000 2.372 168 H HA 0.136 4.702 4.556 0.016 0.000 0.301 168 H C 2.439 177.725 175.328 -0.070 0.000 1.065 168 H CA 0.894 56.912 56.048 -0.051 0.000 1.364 168 H CB 0.189 29.917 29.762 -0.055 0.000 1.406 168 H HN 0.040 nan 8.280 nan 0.000 0.521 169 L N 0.590 121.839 121.223 0.043 0.000 2.093 169 L HA -0.144 4.206 4.340 0.017 0.000 0.208 169 L C 2.848 179.665 176.870 -0.088 0.000 1.085 169 L CA 1.479 56.291 54.840 -0.048 0.000 0.755 169 L CB -0.532 41.505 42.059 -0.037 0.000 0.904 169 L HN 0.483 nan 8.230 nan 0.000 0.435 170 T N -2.212 112.304 114.554 -0.064 0.000 2.674 170 T HA -0.247 4.113 4.350 0.017 0.000 0.265 170 T C 1.888 176.566 174.700 -0.037 0.000 1.039 170 T CA 1.315 63.376 62.100 -0.064 0.000 1.150 170 T CB -0.243 68.616 68.868 -0.015 0.000 0.864 170 T HN -0.008 nan 8.240 nan 0.000 0.427 171 K N 2.371 122.772 120.400 0.002 0.000 2.032 171 K HA 0.122 4.452 4.320 0.017 0.000 0.209 171 K C 2.426 178.999 176.600 -0.046 0.000 1.048 171 K CA 1.603 57.882 56.287 -0.013 0.000 0.927 171 K CB -1.138 31.365 32.500 0.005 0.000 0.712 171 K HN 0.456 nan 8.250 nan 0.000 0.441 172 A N 0.367 123.151 122.820 -0.059 0.000 2.070 172 A HA -0.084 4.245 4.320 0.017 0.000 0.220 172 A C 1.353 178.865 177.584 -0.120 0.000 1.159 172 A CA 1.614 53.596 52.037 -0.091 0.000 0.656 172 A CB -0.300 18.635 19.000 -0.107 0.000 0.800 172 A HN 0.439 nan 8.150 nan 0.000 0.453 173 N N -1.310 117.313 118.700 -0.128 0.000 2.204 173 N HA 0.197 4.947 4.740 0.017 0.000 0.219 173 N C 0.852 176.296 175.510 -0.110 0.000 1.151 173 N CA 0.741 53.704 53.050 -0.144 0.000 0.867 173 N CB 0.825 39.196 38.487 -0.193 0.000 1.043 173 N HN 0.538 nan 8.380 nan 0.000 0.516 174 G N 1.578 110.326 108.800 -0.086 0.000 2.153 174 G HA2 -0.279 3.691 3.960 0.017 0.000 0.252 174 G HA3 -0.279 3.691 3.960 0.017 0.000 0.252 174 G C 0.032 174.889 174.900 -0.071 0.000 0.994 174 G CA -0.107 44.950 45.100 -0.070 0.000 0.698 174 G HN 0.325 nan 8.290 nan 0.000 0.521 175 I N 0.845 121.368 120.570 -0.078 0.000 2.352 175 I HA 0.294 4.474 4.170 0.017 0.000 0.290 175 I C 0.765 176.855 176.117 -0.045 0.000 1.036 175 I CA -0.701 60.548 61.300 -0.084 0.000 1.336 175 I CB 1.153 39.080 38.000 -0.123 0.000 1.407 175 I HN 0.170 nan 8.210 nan 0.000 0.497 176 E N 6.814 126.987 120.200 -0.045 0.000 2.480 176 E HA -0.049 4.311 4.350 0.017 0.000 0.258 176 E C -0.643 175.987 176.600 0.050 0.000 0.984 176 E CA 0.888 57.280 56.400 -0.014 0.000 0.930 176 E CB 0.154 29.829 29.700 -0.041 0.000 0.936 176 E HN 0.542 nan 8.360 nan 0.000 0.466 177 H N 3.376 122.408 119.070 -0.062 0.000 3.006 177 H HA 0.183 4.749 4.556 0.017 0.000 0.304 177 H C -0.957 174.342 175.328 -0.048 0.000 1.403 177 H CA -0.356 55.657 56.048 -0.059 0.000 1.615 177 H CB 0.056 29.769 29.762 -0.082 0.000 1.935 177 H HN 0.629 nan 8.280 nan 0.000 0.626 183 A N -0.050 122.779 122.820 0.015 0.000 1.940 183 A HA -0.138 4.192 4.320 0.017 0.000 0.219 183 A C 1.886 179.411 177.584 -0.099 0.000 1.176 183 A CA 1.783 53.797 52.037 -0.040 0.000 0.631 183 A CB -0.608 18.367 19.000 -0.040 0.000 0.814 183 A HN 0.482 nan 8.150 nan 0.000 0.446 184 M N -0.812 118.741 119.600 -0.079 0.000 2.561 184 M HA 0.183 4.673 4.480 0.017 0.000 0.238 184 M C 2.186 178.401 176.300 -0.143 0.000 1.131 184 M CA 0.664 55.839 55.300 -0.208 0.000 1.046 184 M CB -1.161 31.282 32.600 -0.261 0.000 1.532 184 M HN 0.490 nan 8.290 nan 0.000 0.497 185 A N 0.957 123.789 122.820 0.020 0.000 1.908 185 A HA -0.185 4.145 4.320 0.017 0.000 0.218 185 A C 1.842 179.454 177.584 0.047 0.000 1.181 185 A CA 1.910 54.022 52.037 0.125 0.000 0.627 185 A CB -0.479 18.620 19.000 0.165 0.000 0.818 185 A HN 0.380 nan 8.150 nan 0.000 0.445 186 D N -0.369 120.029 120.400 -0.002 0.000 2.117 186 D HA -0.077 4.573 4.640 0.017 0.000 0.198 186 D C 2.121 178.303 176.300 -0.196 0.000 0.982 186 D CA 1.354 55.308 54.000 -0.076 0.000 0.828 186 D CB -0.458 40.323 40.800 -0.032 0.000 0.967 186 D HN 0.229 nan 8.370 nan 0.000 0.464 187 V N 0.923 120.696 119.914 -0.235 0.000 2.295 187 V HA -0.272 3.858 4.120 0.017 0.000 0.246 187 V C 2.203 178.104 176.094 -0.321 0.000 1.049 187 V CA 1.442 63.572 62.300 -0.284 0.000 1.024 187 V CB -0.690 30.905 31.823 -0.380 0.000 0.648 187 V HN 0.124 nan 8.190 nan 0.000 0.447 188 Y N 0.687 120.852 120.300 -0.226 0.000 2.224 188 Y HA -0.151 4.409 4.550 0.016 0.000 0.289 188 Y C 2.529 178.223 175.900 -0.342 0.000 1.146 188 Y CA 0.927 58.865 58.100 -0.269 0.000 1.182 188 Y CB -1.260 37.088 38.460 -0.186 0.000 0.983 188 Y HN 0.197 nan 8.280 nan 0.000 0.524 189 A N -0.512 122.157 122.820 -0.250 0.000 1.940 189 A HA -0.205 4.125 4.320 0.017 0.000 0.219 189 A C 2.313 179.665 177.584 -0.386 0.000 1.176 189 A CA 2.332 54.093 52.037 -0.460 0.000 0.631 189 A CB -1.190 17.196 19.000 -1.023 0.000 0.814 189 A HN 0.439 nan 8.150 nan 0.000 0.446 190 T N 0.339 114.701 114.554 -0.319 0.000 2.777 190 T HA -0.070 4.290 4.350 0.017 0.000 0.266 190 T C 1.789 176.306 174.700 -0.305 0.000 1.040 190 T CA 1.447 63.432 62.100 -0.192 0.000 1.141 190 T CB -0.420 68.463 68.868 0.025 0.000 0.868 190 T HN 0.447 nan 8.240 nan 0.000 0.444 191 I N 1.613 121.807 120.570 -0.628 0.000 2.208 191 I HA -0.203 3.977 4.170 0.017 0.000 0.245 191 I C 2.965 178.760 176.117 -0.536 0.000 1.097 191 I CA 1.194 61.938 61.300 -0.927 0.000 1.363 191 I CB -0.538 36.930 38.000 -0.886 0.000 1.051 191 I HN 0.194 nan 8.210 nan 0.000 0.413 192 A N 0.679 123.281 122.820 -0.363 0.000 1.940 192 A HA -0.210 4.120 4.320 0.017 0.000 0.219 192 A C 2.374 179.804 177.584 -0.257 0.000 1.176 192 A CA 1.497 53.369 52.037 -0.276 0.000 0.631 192 A CB -0.438 18.423 19.000 -0.232 0.000 0.814 192 A HN 0.290 nan 8.150 nan 0.000 0.446 193 M N -0.467 118.987 119.600 -0.243 0.000 2.117 193 M HA -0.131 4.359 4.480 0.017 0.000 0.262 193 M C 2.551 178.765 176.300 -0.143 0.000 1.065 193 M CA 1.641 56.849 55.300 -0.153 0.000 1.114 193 M CB -1.505 31.049 32.600 -0.076 0.000 1.361 193 M HN 0.494 nan 8.290 nan 0.000 0.408 194 A N 0.553 123.227 122.820 -0.244 0.000 1.877 194 A HA -0.191 4.139 4.320 0.017 0.000 0.216 194 A C 2.263 179.551 177.584 -0.492 0.000 1.186 194 A CA 1.812 53.654 52.037 -0.326 0.000 0.620 194 A CB -0.577 17.968 19.000 -0.760 0.000 0.822 194 A HN 0.488 nan 8.150 nan 0.000 0.443 195 K N -0.875 119.251 120.400 -0.457 0.000 2.097 195 K HA -0.094 4.236 4.320 0.017 0.000 0.206 195 K C 1.929 178.388 176.600 -0.234 0.000 1.049 195 K CA 1.286 57.409 56.287 -0.274 0.000 0.933 195 K CB -0.383 32.008 32.500 -0.181 0.000 0.717 195 K HN 0.409 nan 8.250 nan 0.000 0.442 196 L N 0.996 122.099 121.223 -0.200 0.000 1.989 196 L HA -0.199 4.150 4.340 0.017 0.000 0.211 196 L C 2.037 178.841 176.870 -0.111 0.000 1.071 196 L CA 1.593 56.348 54.840 -0.140 0.000 0.749 196 L CB -0.313 41.669 42.059 -0.129 0.000 0.890 196 L HN -0.099 nan 8.230 nan 0.000 0.431 197 V N -0.250 119.611 119.914 -0.087 0.000 2.358 197 V HA -0.282 3.847 4.120 0.017 0.000 0.246 197 V C 2.603 178.616 176.094 -0.136 0.000 1.047 197 V CA 2.049 64.373 62.300 0.041 0.000 1.035 197 V CB -0.792 31.230 31.823 0.333 0.000 0.658 197 V HN 0.525 nan 8.190 nan 0.000 0.452 198 K N 0.582 120.568 120.400 -0.689 0.000 2.103 198 K HA -0.227 4.103 4.320 0.017 0.000 0.207 198 K C 2.188 178.662 176.600 -0.210 0.000 1.048 198 K CA 2.125 57.962 56.287 -0.750 0.000 0.930 198 K CB -0.245 31.705 32.500 -0.916 0.000 0.716 198 K HN 0.714 nan 8.250 nan 0.000 0.444 199 T N -1.958 112.502 114.554 -0.156 0.000 2.937 199 T HA 0.027 4.387 4.350 0.017 0.000 0.260 199 T C 1.857 176.546 174.700 -0.019 0.000 1.051 199 T CA 0.437 62.498 62.100 -0.065 0.000 1.141 199 T CB -0.057 68.772 68.868 -0.065 0.000 0.879 199 T HN 0.225 nan 8.240 nan 0.000 0.459 200 R N 0.369 120.864 120.500 -0.008 0.000 2.206 200 R HA 0.249 4.599 4.340 0.017 0.000 0.198 200 R C 0.590 176.938 176.300 0.081 0.000 0.986 200 R CA 0.404 56.521 56.100 0.029 0.000 1.029 200 R CB 0.350 30.659 30.300 0.014 0.000 0.966 200 R HN 0.286 nan 8.270 nan 0.000 0.487 201 Q N 0.036 119.908 119.800 0.119 0.000 3.075 201 Q HA 0.208 4.558 4.340 0.017 0.000 0.318 201 Q C -2.248 173.886 176.000 0.223 0.000 0.907 201 Q CA -1.644 54.265 55.803 0.177 0.000 0.882 201 Q CB 1.721 30.594 28.738 0.226 0.000 1.386 201 Q HN 0.045 nan 8.270 nan 0.000 0.408 202 P HA -0.116 nan 4.420 nan 0.000 0.216 202 P C 1.197 178.664 177.300 0.278 0.000 1.153 202 P CA 1.120 64.341 63.100 0.203 0.000 0.848 202 P CB 0.435 32.213 31.700 0.131 0.000 0.787 203 R N -0.914 119.720 120.500 0.224 0.000 2.090 203 R HA -0.005 4.345 4.340 0.017 0.000 0.228 203 R C 2.252 178.725 176.300 0.288 0.000 1.110 203 R CA 0.709 56.947 56.100 0.230 0.000 0.973 203 R CB -1.633 28.763 30.300 0.160 0.000 0.869 203 R HN 0.220 nan 8.270 nan 0.000 0.440 204 L N 0.484 121.872 121.223 0.275 0.000 2.046 204 L HA -0.132 4.218 4.340 0.017 0.000 0.208 204 L C 2.147 179.285 176.870 0.446 0.000 1.077 204 L CA 1.499 56.527 54.840 0.313 0.000 0.747 204 L CB -0.660 41.546 42.059 0.246 0.000 0.896 204 L HN -0.012 nan 8.230 nan 0.000 0.432 205 F N 0.536 120.681 119.950 0.324 0.000 2.095 205 F HA -0.279 4.257 4.527 0.014 0.000 0.298 205 F C 2.288 178.351 175.800 0.438 0.000 1.104 205 F CA 2.234 60.482 58.000 0.413 0.000 1.232 205 F CB -0.415 38.793 39.000 0.348 0.000 0.987 205 F HN 0.291 nan 8.300 nan 0.000 0.475 206 D N -1.762 118.934 120.400 0.493 0.000 2.178 206 D HA -0.249 4.401 4.640 0.017 0.000 0.202 206 D C 2.071 178.551 176.300 0.299 0.000 0.974 206 D CA 1.085 55.307 54.000 0.369 0.000 0.841 206 D CB -0.303 40.697 40.800 0.333 0.000 0.953 206 D HN 0.457 nan 8.370 nan 0.000 0.478 207 Y N 0.608 121.040 120.300 0.220 0.000 2.133 207 Y HA -0.099 4.460 4.550 0.016 0.000 0.287 207 Y C 1.792 177.817 175.900 0.209 0.000 1.134 207 Y CA 1.443 59.661 58.100 0.197 0.000 1.133 207 Y CB -0.228 38.294 38.460 0.103 0.000 0.987 207 Y HN -0.025 nan 8.280 nan 0.000 0.502 208 L N -1.146 120.237 121.223 0.267 0.000 2.046 208 L HA -0.189 4.161 4.340 0.017 0.000 0.208 208 L C 2.331 179.179 176.870 -0.036 0.000 1.077 208 L CA 1.421 56.401 54.840 0.234 0.000 0.747 208 L CB -0.772 41.578 42.059 0.485 0.000 0.896 208 L HN 0.294 nan 8.230 nan 0.000 0.432 209 F N 1.453 121.131 119.950 -0.453 0.000 2.075 209 F HA -0.263 4.273 4.527 0.014 0.000 0.297 209 F C 2.771 178.188 175.800 -0.640 0.000 1.113 209 F CA 2.099 59.443 58.000 -1.094 0.000 1.218 209 F CB -0.675 37.776 39.000 -0.915 0.000 0.984 209 F HN 0.155 nan 8.300 nan 0.000 0.472 210 T N -2.717 111.569 114.554 -0.446 0.000 2.833 210 T HA -0.231 4.129 4.350 0.017 0.000 0.269 210 T C 1.466 175.806 174.700 -0.599 0.000 1.054 210 T CA 1.916 63.709 62.100 -0.510 0.000 1.135 210 T CB -0.967 67.743 68.868 -0.263 0.000 0.869 210 T HN 0.444 nan 8.240 nan 0.000 0.466 211 H N 1.107 119.868 119.070 -0.516 0.000 2.533 211 H HA 0.284 4.849 4.556 0.015 0.000 0.271 211 H C 2.273 177.417 175.328 -0.306 0.000 1.000 211 H CA 0.208 56.005 56.048 -0.419 0.000 1.149 211 H CB -0.143 29.286 29.762 -0.555 0.000 1.375 211 H HN 0.516 nan 8.280 nan 0.000 0.582 212 R N 0.261 120.544 120.500 -0.362 0.000 2.193 212 R HA -0.089 4.261 4.340 0.017 0.000 0.229 212 R C 0.442 176.589 176.300 -0.255 0.000 1.110 212 R CA 0.735 56.658 56.100 -0.294 0.000 0.988 212 R CB -0.166 29.829 30.300 -0.509 0.000 0.871 212 R HN 0.146 nan 8.270 nan 0.000 0.458 213 N N 2.123 120.623 118.700 -0.332 0.000 2.470 213 N HA -0.040 4.710 4.740 0.017 0.000 0.268 213 N C 0.519 175.875 175.510 -0.256 0.000 1.136 213 N CA 0.008 52.878 53.050 -0.299 0.000 0.961 213 N CB 1.272 39.566 38.487 -0.322 0.000 1.067 213 N HN 0.413 nan 8.380 nan 0.000 0.468 214 K N 4.003 124.226 120.400 -0.294 0.000 2.147 214 K HA -0.160 4.170 4.320 0.017 0.000 0.205 214 K C 0.844 177.291 176.600 -0.256 0.000 1.049 214 K CA 1.220 57.344 56.287 -0.271 0.000 0.936 214 K CB -0.196 32.114 32.500 -0.317 0.000 0.722 214 K HN 0.567 nan 8.250 nan 0.000 0.446 215 H N 1.211 120.214 119.070 -0.112 0.000 2.395 215 H HA 0.069 4.634 4.556 0.016 0.000 0.299 215 H C 1.863 177.129 175.328 -0.104 0.000 1.070 215 H CA 0.946 56.932 56.048 -0.104 0.000 1.356 215 H CB 0.023 29.713 29.762 -0.119 0.000 1.401 215 H HN 0.177 nan 8.280 nan 0.000 0.524 216 K N 0.986 121.336 120.400 -0.083 0.000 2.057 216 K HA -0.064 4.266 4.320 0.017 0.000 0.207 216 K C 2.497 179.086 176.600 -0.019 0.000 1.049 216 K CA 0.489 56.656 56.287 -0.200 0.000 0.931 216 K CB -0.565 31.549 32.500 -0.644 0.000 0.714 216 K HN 0.268 nan 8.250 nan 0.000 0.440 217 L N 0.390 121.618 121.223 0.009 0.000 2.017 217 L HA -0.133 4.217 4.340 0.017 0.000 0.208 217 L C 2.696 179.641 176.870 0.125 0.000 1.073 217 L CA 1.098 56.000 54.840 0.104 0.000 0.745 217 L CB -0.450 41.645 42.059 0.060 0.000 0.894 217 L HN 0.145 nan 8.230 nan 0.000 0.432 218 M N -0.449 119.223 119.600 0.120 0.000 2.108 218 M HA -0.280 4.210 4.480 0.017 0.000 0.257 218 M C 2.451 178.837 176.300 0.144 0.000 1.071 218 M CA 2.078 57.479 55.300 0.169 0.000 1.093 218 M CB -0.560 32.116 32.600 0.126 0.000 1.345 218 M HN 0.377 nan 8.290 nan 0.000 0.403 219 A N 0.012 122.897 122.820 0.108 0.000 2.019 219 A HA -0.111 4.219 4.320 0.017 0.000 0.219 219 A C 1.968 179.621 177.584 0.115 0.000 1.164 219 A CA 1.242 53.336 52.037 0.095 0.000 0.644 219 A CB -0.816 18.231 19.000 0.078 0.000 0.805 219 A HN 0.518 nan 8.150 nan 0.000 0.449 220 L N -0.142 121.164 121.223 0.138 0.000 2.395 220 L HA 0.055 4.405 4.340 0.017 0.000 0.218 220 L C -0.009 176.922 176.870 0.103 0.000 1.130 220 L CA -0.095 54.823 54.840 0.129 0.000 0.826 220 L CB -0.254 41.894 42.059 0.148 0.000 0.941 220 L HN 0.220 nan 8.230 nan 0.000 0.451 221 I N 0.967 121.609 120.570 0.119 0.000 2.337 221 I HA 0.113 4.293 4.170 0.017 0.000 0.291 221 I C -0.344 175.845 176.117 0.120 0.000 1.046 221 I CA 0.292 61.664 61.300 0.119 0.000 1.324 221 I CB 0.730 38.862 38.000 0.220 0.000 1.409 221 I HN -0.046 nan 8.210 nan 0.000 0.494 222 D N 6.837 127.284 120.400 0.080 0.000 2.378 222 D HA 0.208 4.858 4.640 0.017 0.000 0.265 222 D C 0.826 177.159 176.300 0.055 0.000 1.229 222 D CA -0.334 53.708 54.000 0.071 0.000 0.914 222 D CB 1.455 42.284 40.800 0.048 0.000 1.140 222 D HN 0.190 nan 8.370 nan 0.000 0.516 223 V N 4.318 124.283 119.914 0.086 0.000 2.270 223 V HA -0.102 4.028 4.120 0.017 0.000 0.245 223 V C -0.761 175.358 176.094 0.042 0.000 1.043 223 V CA 1.410 63.748 62.300 0.063 0.000 1.014 223 V CB -1.074 30.827 31.823 0.130 0.000 0.645 223 V HN 0.444 nan 8.190 nan 0.000 0.447 224 P HA -0.162 nan 4.420 nan 0.000 0.216 224 P C 1.557 178.865 177.300 0.013 0.000 1.150 224 P CA 1.240 64.356 63.100 0.027 0.000 0.843 224 P CB -0.052 31.664 31.700 0.026 0.000 0.787 225 Q N -1.779 118.028 119.800 0.013 0.000 2.425 225 Q HA 0.163 4.513 4.340 0.017 0.000 0.204 225 Q C 0.796 176.793 176.000 -0.006 0.000 0.933 225 Q CA 0.075 55.879 55.803 0.002 0.000 0.939 225 Q CB -0.452 28.288 28.738 0.003 0.000 1.044 225 Q HN 0.353 nan 8.270 nan 0.000 0.513 226 M N 1.136 120.734 119.600 -0.004 0.000 2.206 226 M HA -0.246 4.244 4.480 0.017 0.000 0.197 226 M C -0.024 176.266 176.300 -0.015 0.000 0.375 226 M CA 0.538 55.830 55.300 -0.013 0.000 0.410 226 M CB -1.381 31.206 32.600 -0.021 0.000 1.204 226 M HN 0.002 nan 8.290 nan 0.000 0.932 227 K N 2.845 123.242 120.400 -0.005 0.000 2.436 227 K HA 0.194 4.524 4.320 0.017 0.000 0.282 227 K C -1.907 174.693 176.600 -0.000 0.000 1.044 227 K CA -1.018 55.266 56.287 -0.005 0.000 1.028 227 K CB 0.665 33.172 32.500 0.011 0.000 0.919 227 K HN 0.068 nan 8.250 nan 0.000 0.474 228 P HA 0.083 nan 4.420 nan 0.000 0.275 228 P C -0.910 176.433 177.300 0.071 0.000 1.228 228 P CA 0.004 63.108 63.100 0.007 0.000 0.786 228 P CB 0.813 32.459 31.700 -0.089 0.000 0.927 229 L N 1.589 122.904 121.223 0.154 0.000 2.371 229 L HA 0.499 4.849 4.340 0.017 0.000 0.262 229 L C 0.069 177.137 176.870 0.330 0.000 1.006 229 L CA -1.423 53.538 54.840 0.201 0.000 0.818 229 L CB 2.374 44.509 42.059 0.126 0.000 1.354 229 L HN 0.104 nan 8.230 nan 0.000 0.415 230 V N 1.007 121.089 119.914 0.280 0.000 2.546 230 V HA 0.355 4.485 4.120 0.017 0.000 0.284 230 V C -1.069 175.131 176.094 0.176 0.000 1.050 230 V CA 0.024 62.401 62.300 0.128 0.000 0.981 230 V CB 1.078 32.865 31.823 -0.060 0.000 0.990 230 V HN 0.746 nan 8.190 nan 0.000 0.474 231 H N 4.388 123.498 119.070 0.067 0.000 2.609 231 H HA 0.637 5.203 4.556 0.016 0.000 0.344 231 H C -1.237 174.191 175.328 0.167 0.000 1.040 231 H CA -0.548 55.585 56.048 0.142 0.000 1.216 231 H CB 1.909 31.811 29.762 0.232 0.000 1.529 231 H HN 0.474 nan 8.280 nan 0.000 0.519 232 V N 4.517 124.334 119.914 -0.161 0.000 2.384 232 V HA 0.527 4.657 4.120 0.017 0.000 0.287 232 V C -0.199 175.591 176.094 -0.506 0.000 1.020 232 V CA -0.445 61.714 62.300 -0.236 0.000 0.850 232 V CB 1.103 32.842 31.823 -0.140 0.000 0.987 232 V HN 0.819 nan 8.190 nan 0.000 0.436 233 S N 2.907 118.290 115.700 -0.528 0.000 2.543 233 S HA 0.554 5.034 4.470 0.017 0.000 0.271 233 S C 1.116 175.459 174.600 -0.428 0.000 1.148 233 S CA 0.138 57.965 58.200 -0.621 0.000 0.914 233 S CB 1.829 64.399 63.200 -1.049 0.000 1.096 233 S HN 0.974 nan 8.310 nan 0.000 0.471 234 G N 3.580 112.187 108.800 -0.321 0.000 2.475 234 G HA2 -0.278 3.691 3.960 0.017 0.000 0.220 234 G HA3 -0.278 3.691 3.960 0.017 0.000 0.220 234 G C 1.329 176.124 174.900 -0.176 0.000 1.125 234 G CA 1.543 46.508 45.100 -0.225 0.000 0.755 234 G HN 0.908 nan 8.290 nan 0.000 0.565 235 M N -1.170 118.281 119.600 -0.248 0.000 2.202 235 M HA 0.135 4.625 4.480 0.017 0.000 0.262 235 M C 1.938 178.208 176.300 -0.050 0.000 1.063 235 M CA 1.530 56.729 55.300 -0.169 0.000 1.097 235 M CB -0.480 31.992 32.600 -0.213 0.000 1.382 235 M HN -0.004 nan 8.290 nan 0.000 0.413 236 F N 1.746 121.628 119.950 -0.113 0.000 2.293 236 F HA 0.354 4.891 4.527 0.016 0.000 0.300 236 F C 1.682 177.337 175.800 -0.242 0.000 1.086 236 F CA 0.430 58.332 58.000 -0.163 0.000 1.375 236 F CB -1.120 37.722 39.000 -0.263 0.000 1.045 236 F HN 0.449 nan 8.300 nan 0.000 0.516 237 G N -0.866 107.912 108.800 -0.036 0.000 2.911 237 G HA2 0.173 4.143 3.960 0.017 0.000 0.686 237 G HA3 0.173 4.143 3.960 0.017 0.000 0.686 237 G C 0.641 175.394 174.900 -0.245 0.000 1.136 237 G CA -0.512 44.549 45.100 -0.065 0.000 0.764 237 G HN 0.453 nan 8.290 nan 0.000 0.626 238 A N 2.581 125.392 122.820 -0.014 0.000 2.024 238 A HA 0.016 4.346 4.320 0.017 0.000 0.220 238 A C 2.090 179.688 177.584 0.023 0.000 1.164 238 A CA 2.418 54.471 52.037 0.027 0.000 0.643 238 A CB -0.742 18.335 19.000 0.130 0.000 0.806 238 A HN 1.845 nan 8.150 nan 0.000 0.451 239 W N 1.119 122.453 121.300 0.057 0.000 2.387 239 W HA -0.153 4.518 4.660 0.018 0.000 0.272 239 W C 1.149 177.695 176.519 0.045 0.000 1.224 239 W CA 0.990 58.363 57.345 0.046 0.000 1.210 239 W CB -0.549 28.930 29.460 0.031 0.000 1.125 239 W HN 0.529 nan 8.180 nan 0.000 0.572 240 R N 0.350 120.432 120.500 -0.696 0.000 2.662 240 R HA 0.453 4.803 4.340 0.017 0.000 0.396 240 R C 1.110 177.199 176.300 -0.352 0.000 1.096 240 R CA 0.077 55.802 56.100 -0.625 0.000 1.081 240 R CB -0.328 29.262 30.300 -1.182 0.000 1.382 240 R HN -0.017 nan 8.270 nan 0.000 0.580 241 G N 1.873 110.601 108.800 -0.119 0.000 2.321 241 G HA2 -0.403 3.567 3.960 0.017 0.000 0.287 241 G HA3 -0.403 3.567 3.960 0.017 0.000 0.287 241 G C -0.131 174.713 174.900 -0.095 0.000 1.018 241 G CA 0.591 45.736 45.100 0.076 0.000 0.855 241 G HN 0.751 nan 8.290 nan 0.000 0.507 242 N N -1.957 116.625 118.700 -0.197 0.000 2.714 242 N HA -0.184 4.566 4.740 0.017 0.000 0.250 242 N C 0.207 175.694 175.510 -0.039 0.000 1.117 242 N CA 1.425 54.383 53.050 -0.153 0.000 0.719 242 N CB -0.943 37.397 38.487 -0.245 0.000 1.081 242 N HN 0.620 nan 8.380 nan 0.000 0.557 243 T N -0.834 113.625 114.554 -0.159 0.000 2.876 243 T HA 0.698 5.058 4.350 0.017 0.000 0.289 243 T C -0.447 173.944 174.700 -0.516 0.000 1.014 243 T CA -0.532 61.436 62.100 -0.221 0.000 0.986 243 T CB 2.480 71.176 68.868 -0.287 0.000 1.021 243 T HN 0.075 nan 8.240 nan 0.000 0.458 244 S N 0.378 115.732 115.700 -0.576 0.000 2.671 244 S HA 0.649 5.129 4.470 0.017 0.000 0.277 244 S C -1.727 172.652 174.600 -0.369 0.000 1.165 244 S CA -0.745 57.059 58.200 -0.660 0.000 0.822 244 S CB 0.947 63.492 63.200 -1.091 0.000 1.150 244 S HN 0.566 nan 8.310 nan 0.000 0.479 245 W N 3.122 124.329 121.300 -0.154 0.000 2.351 245 W HA 0.541 5.209 4.660 0.014 0.000 0.311 245 W C -0.064 176.430 176.519 -0.042 0.000 1.168 245 W CA -0.673 56.635 57.345 -0.062 0.000 1.200 245 W CB 0.934 30.362 29.460 -0.053 0.000 1.221 245 W HN 0.545 nan 8.180 nan 0.000 0.519 246 V N 0.530 120.594 119.914 0.251 0.000 3.001 246 V HA 0.975 5.105 4.120 0.017 0.000 0.314 246 V C -0.666 175.487 176.094 0.098 0.000 1.099 246 V CA -1.413 60.984 62.300 0.161 0.000 0.989 246 V CB 1.359 33.297 31.823 0.192 0.000 1.040 246 V HN 0.563 nan 8.190 nan 0.000 0.434 247 A N 3.165 126.012 122.820 0.044 0.000 2.393 247 A HA 0.958 5.288 4.320 0.017 0.000 0.306 247 A C -3.034 174.526 177.584 -0.040 0.000 1.050 247 A CA -1.905 50.133 52.037 0.002 0.000 0.724 247 A CB 1.922 20.918 19.000 -0.007 0.000 1.248 247 A HN 0.774 nan 8.150 nan 0.000 0.424 248 P HA 0.295 nan 4.420 nan 0.000 0.281 248 P C 0.111 177.352 177.300 -0.099 0.000 1.252 248 P CA -0.102 62.917 63.100 -0.135 0.000 0.778 248 P CB 1.143 32.743 31.700 -0.166 0.000 0.895 249 L N 1.945 123.099 121.223 -0.116 0.000 2.388 249 L HA 0.422 4.772 4.340 0.017 0.000 0.209 249 L C 1.134 177.968 176.870 -0.060 0.000 1.061 249 L CA 0.643 55.441 54.840 -0.071 0.000 0.834 249 L CB -0.009 42.015 42.059 -0.059 0.000 1.029 249 L HN 0.475 nan 8.230 nan 0.000 0.473 250 A N -1.995 120.758 122.820 -0.111 0.000 2.544 250 A HA 0.472 4.802 4.320 0.017 0.000 0.291 250 A C -2.461 175.028 177.584 -0.158 0.000 1.055 250 A CA -0.643 51.370 52.037 -0.040 0.000 0.651 250 A CB 0.127 19.124 19.000 -0.004 0.000 1.296 250 A HN 0.029 nan 8.150 nan 0.000 0.431 251 W N 0.673 121.958 121.300 -0.025 0.000 2.449 251 W HA 0.534 5.203 4.660 0.015 0.000 0.331 251 W C 0.775 177.294 176.519 0.001 0.000 1.119 251 W CA 0.177 57.515 57.345 -0.012 0.000 1.240 251 W CB 0.678 30.131 29.460 -0.012 0.000 1.251 251 W HN 0.730 nan 8.180 nan 0.000 0.576 252 H N 3.768 122.939 119.070 0.169 0.000 3.034 252 H HA -0.019 4.547 4.556 0.016 0.000 0.324 252 H C -1.446 173.942 175.328 0.099 0.000 1.015 252 H CA -0.283 55.813 56.048 0.080 0.000 1.429 252 H CB 1.076 30.862 29.762 0.040 0.000 1.429 252 H HN 0.116 nan 8.280 nan 0.000 0.585 253 P HA -0.130 nan 4.420 nan 0.000 0.217 253 P C 0.513 177.908 177.300 0.158 0.000 1.148 253 P CA 1.411 64.530 63.100 0.032 0.000 0.828 253 P CB 0.566 32.221 31.700 -0.075 0.000 0.783 254 E N -2.284 118.142 120.200 0.375 0.000 2.280 254 E HA 0.058 4.418 4.350 0.017 0.000 0.197 254 E C 0.704 177.421 176.600 0.195 0.000 0.913 254 E CA 0.066 56.626 56.400 0.266 0.000 0.995 254 E CB -0.662 29.185 29.700 0.246 0.000 0.991 254 E HN -0.022 nan 8.360 nan 0.000 0.484 255 N N 1.769 120.545 118.700 0.127 0.000 2.406 255 N HA -0.001 4.749 4.740 0.017 0.000 0.265 255 N C 0.602 176.160 175.510 0.080 0.000 1.203 255 N CA 0.209 53.239 53.050 -0.033 0.000 0.945 255 N CB 0.459 38.757 38.487 -0.314 0.000 1.165 255 N HN 0.058 nan 8.380 nan 0.000 0.485 256 R N 3.010 123.541 120.500 0.053 0.000 2.127 256 R HA -0.027 4.323 4.340 0.017 0.000 0.238 256 R C 0.427 176.762 176.300 0.058 0.000 1.134 256 R CA 1.111 57.220 56.100 0.015 0.000 0.975 256 R CB 0.210 30.464 30.300 -0.077 0.000 0.865 256 R HN 0.556 nan 8.270 nan 0.000 0.447 257 N N -0.378 118.371 118.700 0.083 0.000 2.336 257 N HA 0.046 4.796 4.740 0.017 0.000 0.189 257 N C -0.684 174.942 175.510 0.193 0.000 1.113 257 N CA 0.376 53.508 53.050 0.137 0.000 0.858 257 N CB 1.017 39.545 38.487 0.068 0.000 0.970 257 N HN 0.110 nan 8.380 nan 0.000 0.471 258 A N 0.767 123.669 122.820 0.137 0.000 2.271 258 A HA 0.486 4.816 4.320 0.017 0.000 0.317 258 A C -0.313 177.197 177.584 -0.123 0.000 1.245 258 A CA -0.485 51.459 52.037 -0.156 0.000 0.857 258 A CB 1.349 20.120 19.000 -0.383 0.000 1.175 258 A HN -0.019 nan 8.150 nan 0.000 0.512 259 V N 4.544 124.138 119.914 -0.533 0.000 2.472 259 V HA 0.515 4.645 4.120 0.017 0.000 0.290 259 V C -0.363 175.429 176.094 -0.503 0.000 1.037 259 V CA -0.710 61.039 62.300 -0.918 0.000 0.908 259 V CB 1.311 32.169 31.823 -1.609 0.000 0.985 259 V HN 0.688 nan 8.190 nan 0.000 0.454 260 I N 7.866 128.194 120.570 -0.402 0.000 2.301 260 I HA 0.329 4.509 4.170 0.017 0.000 0.292 260 I C 0.123 176.112 176.117 -0.212 0.000 1.046 260 I CA 0.080 61.244 61.300 -0.226 0.000 1.282 260 I CB 0.893 38.809 38.000 -0.140 0.000 1.409 260 I HN 0.392 nan 8.210 nan 0.000 0.484 261 M N 6.218 125.723 119.600 -0.158 0.000 2.423 261 M HA 0.411 4.901 4.480 0.017 0.000 0.335 261 M C -0.493 175.797 176.300 -0.017 0.000 1.177 261 M CA -0.791 54.452 55.300 -0.095 0.000 1.038 261 M CB 2.177 34.728 32.600 -0.082 0.000 1.641 261 M HN 0.282 nan 8.290 nan 0.000 0.455 262 V N 2.696 122.614 119.914 0.007 0.000 2.427 262 V HA 0.261 4.391 4.120 0.017 0.000 0.286 262 V C -0.763 175.383 176.094 0.086 0.000 1.034 262 V CA -0.531 61.794 62.300 0.042 0.000 0.893 262 V CB 1.607 33.440 31.823 0.017 0.000 0.982 262 V HN 0.831 nan 8.190 nan 0.000 0.452 263 D N 5.105 125.579 120.400 0.123 0.000 2.344 263 D HA 0.151 4.801 4.640 0.017 0.000 0.253 263 D C 1.053 177.391 176.300 0.064 0.000 1.255 263 D CA 0.170 54.234 54.000 0.106 0.000 0.894 263 D CB 0.972 41.854 40.800 0.136 0.000 1.067 263 D HN 0.570 nan 8.370 nan 0.000 0.492 264 L N 3.206 124.465 121.223 0.060 0.000 2.275 264 L HA -0.080 4.269 4.340 0.017 0.000 0.215 264 L C 2.223 179.148 176.870 0.092 0.000 1.119 264 L CA 0.862 55.732 54.840 0.051 0.000 0.790 264 L CB -0.220 41.877 42.059 0.063 0.000 0.919 264 L HN 0.457 nan 8.230 nan 0.000 0.443 265 A N 0.094 122.987 122.820 0.123 0.000 2.167 265 A HA 0.164 4.494 4.320 0.017 0.000 0.214 265 A C 1.528 179.279 177.584 0.278 0.000 1.151 265 A CA 0.781 52.956 52.037 0.230 0.000 0.735 265 A CB -0.662 18.369 19.000 0.051 0.000 0.802 265 A HN 0.363 nan 8.150 nan 0.000 0.467 266 G N -0.681 108.237 108.800 0.198 0.000 2.516 266 G HA2 0.364 4.334 3.960 0.017 0.000 0.276 266 G HA3 0.364 4.334 3.960 0.017 0.000 0.276 266 G C -0.862 174.194 174.900 0.260 0.000 1.390 266 G CA 0.041 45.256 45.100 0.191 0.000 1.050 266 G HN 0.177 nan 8.290 nan 0.000 0.519 267 D N -0.623 119.876 120.400 0.165 0.000 2.412 267 D HA 0.195 4.845 4.640 0.017 0.000 0.224 267 D C 1.426 177.777 176.300 0.085 0.000 1.093 267 D CA -0.682 53.400 54.000 0.137 0.000 0.850 267 D CB 0.691 41.551 40.800 0.100 0.000 1.046 267 D HN 0.288 nan 8.370 nan 0.000 0.507 268 I N 0.641 121.247 120.570 0.060 0.000 3.684 268 I HA 0.051 4.231 4.170 0.017 0.000 0.304 268 I C 1.339 177.471 176.117 0.024 0.000 1.278 268 I CA -0.229 61.090 61.300 0.030 0.000 1.272 268 I CB 0.108 38.109 38.000 0.002 0.000 1.029 268 I HN 0.055 nan 8.210 nan 0.000 0.458 269 S N 2.587 118.306 115.700 0.031 0.000 2.368 269 S HA -0.103 4.377 4.470 0.017 0.000 0.226 269 S C -0.313 174.300 174.600 0.021 0.000 1.044 269 S CA 2.143 60.358 58.200 0.024 0.000 1.062 269 S CB -1.393 61.825 63.200 0.029 0.000 0.931 269 S HN 0.448 nan 8.310 nan 0.000 0.440 270 P HA -0.011 nan 4.420 nan 0.000 0.218 270 P C 1.470 178.780 177.300 0.017 0.000 1.149 270 P CA 0.528 63.641 63.100 0.021 0.000 0.817 270 P CB -0.010 31.705 31.700 0.025 0.000 0.785 271 L N -1.131 120.102 121.223 0.018 0.000 2.093 271 L HA -0.104 4.246 4.340 0.017 0.000 0.208 271 L C 2.118 178.991 176.870 0.006 0.000 1.085 271 L CA 1.721 56.568 54.840 0.011 0.000 0.755 271 L CB -1.102 40.965 42.059 0.013 0.000 0.904 271 L HN -0.114 nan 8.230 nan 0.000 0.435 272 L N -1.599 119.628 121.223 0.006 0.000 2.095 272 L HA -0.093 4.257 4.340 0.017 0.000 0.204 272 L C 2.286 179.158 176.870 0.003 0.000 1.080 272 L CA 1.020 55.861 54.840 0.002 0.000 0.759 272 L CB -0.414 41.645 42.059 0.001 0.000 0.914 272 L HN 0.245 nan 8.230 nan 0.000 0.439 273 E N -0.105 120.098 120.200 0.006 0.000 2.075 273 E HA 0.095 4.455 4.350 0.017 0.000 0.190 273 E C 0.542 177.145 176.600 0.006 0.000 0.969 273 E CA 0.125 56.528 56.400 0.006 0.000 0.815 273 E CB 0.232 29.937 29.700 0.008 0.000 0.776 273 E HN 0.269 nan 8.360 nan 0.000 0.457 274 L N 2.689 123.916 121.223 0.007 0.000 2.418 274 L HA 0.107 4.457 4.340 0.017 0.000 0.265 274 L C 0.566 177.438 176.870 0.004 0.000 1.143 274 L CA -0.951 53.893 54.840 0.007 0.000 0.809 274 L CB 0.294 42.358 42.059 0.009 0.000 1.124 274 L HN 0.160 nan 8.230 nan 0.000 0.456 296 V N 3.421 123.368 119.914 0.055 0.000 2.405 296 V HA 0.366 4.496 4.120 0.017 0.000 0.264 296 V C -1.661 174.476 176.094 0.072 0.000 1.048 296 V CA -0.617 61.715 62.300 0.053 0.000 0.966 296 V CB 0.622 32.469 31.823 0.040 0.000 1.015 296 V HN 0.714 nan 8.190 nan 0.000 0.477 297 P HA 0.300 nan 4.420 nan 0.000 0.214 297 P C -0.630 176.728 177.300 0.097 0.000 1.826 297 P CA 0.002 63.165 63.100 0.105 0.000 0.977 297 P CB 0.472 32.234 31.700 0.103 0.000 1.930 298 V N 2.388 122.353 119.914 0.084 0.000 2.588 298 V HA 0.488 4.618 4.120 0.017 0.000 0.304 298 V C 0.117 176.247 176.094 0.059 0.000 1.042 298 V CA -0.519 61.815 62.300 0.057 0.000 0.877 298 V CB 2.690 34.529 31.823 0.027 0.000 0.996 298 V HN 0.333 nan 8.190 nan 0.000 0.425 299 K N 4.789 125.214 120.400 0.041 0.000 2.512 299 K HA 0.744 5.074 4.320 0.017 0.000 0.263 299 K C -1.795 174.776 176.600 -0.050 0.000 0.966 299 K CA -0.944 55.352 56.287 0.015 0.000 0.851 299 K CB 2.309 34.828 32.500 0.031 0.000 1.395 299 K HN 0.482 nan 8.250 nan 0.000 0.440 300 L N 2.160 123.345 121.223 -0.064 0.000 2.292 300 L HA 0.419 4.769 4.340 0.017 0.000 0.284 300 L C -0.644 176.094 176.870 -0.219 0.000 1.065 300 L CA -1.245 53.483 54.840 -0.187 0.000 0.806 300 L CB 1.612 43.540 42.059 -0.218 0.000 1.175 300 L HN 0.375 nan 8.230 nan 0.000 0.431 301 V N 2.832 122.545 119.914 -0.335 0.000 2.357 301 V HA 0.271 4.401 4.120 0.017 0.000 0.284 301 V C -0.189 175.715 176.094 -0.317 0.000 1.018 301 V CA -0.602 61.531 62.300 -0.278 0.000 0.841 301 V CB 1.215 32.811 31.823 -0.380 0.000 0.991 301 V HN 0.580 nan 8.190 nan 0.000 0.437 302 H N 6.053 125.077 119.070 -0.078 0.000 2.690 302 H HA 0.280 4.846 4.556 0.017 0.000 0.289 302 H C 1.171 176.487 175.328 -0.020 0.000 1.089 302 H CA -0.197 55.827 56.048 -0.041 0.000 1.299 302 H CB 1.613 31.352 29.762 -0.039 0.000 1.405 302 H HN 0.789 nan 8.280 nan 0.000 0.463 303 I N 0.778 121.393 120.570 0.075 0.000 2.756 303 I HA -0.177 4.003 4.170 0.017 0.000 0.262 303 I C 1.443 177.570 176.117 0.016 0.000 1.225 303 I CA 0.818 62.150 61.300 0.052 0.000 1.472 303 I CB -0.099 37.963 38.000 0.103 0.000 1.094 303 I HN 0.300 nan 8.210 nan 0.000 0.454 304 N N 1.424 120.141 118.700 0.028 0.000 2.398 304 N HA -0.061 4.689 4.740 0.017 0.000 0.188 304 N C 0.752 176.277 175.510 0.026 0.000 1.122 304 N CA 0.324 53.368 53.050 -0.009 0.000 0.866 304 N CB -0.122 38.348 38.487 -0.027 0.000 0.970 304 N HN 0.395 nan 8.380 nan 0.000 0.462 305 K N 0.757 121.194 120.400 0.062 0.000 2.681 305 K HA 0.186 4.516 4.320 0.017 0.000 0.211 305 K C -0.196 176.455 176.600 0.084 0.000 1.075 305 K CA -0.300 56.029 56.287 0.069 0.000 1.141 305 K CB -0.480 32.056 32.500 0.061 0.000 0.896 305 K HN 0.183 nan 8.250 nan 0.000 0.470 306 C N 2.358 121.709 119.300 0.086 0.000 4.028 306 C HA -0.109 4.360 4.460 0.017 0.000 0.300 306 C C -1.583 173.487 174.990 0.134 0.000 1.399 306 C CA -0.945 58.150 59.018 0.128 0.000 2.051 306 C CB -2.444 25.432 27.740 0.227 0.000 1.318 306 C HN 0.414 nan 8.230 nan 0.000 0.696 307 P HA 0.379 nan 4.420 nan 0.000 0.275 307 P C -0.164 177.247 177.300 0.186 0.000 1.228 307 P CA 0.320 63.517 63.100 0.161 0.000 0.786 307 P CB 0.791 32.573 31.700 0.137 0.000 0.927 308 V N 4.528 124.570 119.914 0.214 0.000 2.389 308 V HA 0.208 4.338 4.120 0.017 0.000 0.264 308 V C 0.585 176.859 176.094 0.300 0.000 1.049 308 V CA 0.121 62.549 62.300 0.213 0.000 0.932 308 V CB -0.254 31.643 31.823 0.123 0.000 1.011 308 V HN 0.383 nan 8.190 nan 0.000 0.475 309 L N 4.662 126.032 121.223 0.244 0.000 2.431 309 L HA 0.947 5.297 4.340 0.017 0.000 0.266 309 L C -0.205 176.800 176.870 0.225 0.000 0.978 309 L CA -0.413 54.554 54.840 0.211 0.000 0.822 309 L CB 2.187 44.325 42.059 0.131 0.000 1.310 309 L HN 0.712 nan 8.230 nan 0.000 0.409 310 A N 1.976 124.894 122.820 0.163 0.000 2.609 310 A HA 0.587 4.917 4.320 0.017 0.000 0.291 310 A C -1.324 176.307 177.584 0.077 0.000 1.096 310 A CA -0.711 51.383 52.037 0.094 0.000 0.684 310 A CB 1.657 20.584 19.000 -0.122 0.000 1.282 310 A HN 0.700 nan 8.150 nan 0.000 0.412 311 Q N 0.798 120.622 119.800 0.039 0.000 2.369 311 Q HA 0.354 4.704 4.340 0.017 0.000 0.295 311 Q C 1.048 177.110 176.000 0.104 0.000 1.075 311 Q CA 0.313 56.151 55.803 0.060 0.000 0.941 311 Q CB 0.480 29.236 28.738 0.031 0.000 1.260 311 Q HN 1.345 nan 8.270 nan 0.000 0.417 312 A N 3.244 126.146 122.820 0.137 0.000 1.917 312 A HA -0.307 4.023 4.320 0.017 0.000 0.219 312 A C 1.723 179.517 177.584 0.350 0.000 1.182 312 A CA 1.957 54.158 52.037 0.273 0.000 0.633 312 A CB -0.949 18.043 19.000 -0.014 0.000 0.819 312 A HN 1.008 nan 8.150 nan 0.000 0.448 313 N N -0.357 118.431 118.700 0.148 0.000 2.571 313 N HA -0.052 4.698 4.740 0.017 0.000 0.189 313 N C 0.954 176.523 175.510 0.097 0.000 1.154 313 N CA 1.555 54.680 53.050 0.124 0.000 0.907 313 N CB -1.306 37.209 38.487 0.046 0.000 0.977 313 N HN 0.333 nan 8.380 nan 0.000 0.449 314 T N 0.413 115.008 114.554 0.069 0.000 2.833 314 T HA -0.066 4.294 4.350 0.017 0.000 0.269 314 T C 0.580 175.276 174.700 -0.007 0.000 1.054 314 T CA 0.305 62.396 62.100 -0.016 0.000 1.135 314 T CB -0.163 68.647 68.868 -0.097 0.000 0.869 314 T HN 0.214 nan 8.240 nan 0.000 0.466 315 L N 3.175 124.423 121.223 0.042 0.000 2.295 315 L HA 0.305 4.655 4.340 0.017 0.000 0.288 315 L C 0.150 177.068 176.870 0.080 0.000 1.079 315 L CA -0.360 54.451 54.840 -0.048 0.000 0.830 315 L CB 0.035 41.895 42.059 -0.332 0.000 1.200 315 L HN -0.050 nan 8.230 nan 0.000 0.438 316 R N 5.639 126.149 120.500 0.017 0.000 2.594 316 R HA 0.190 4.540 4.340 0.017 0.000 0.272 316 R C -1.482 174.851 176.300 0.054 0.000 1.074 316 R CA -1.210 54.916 56.100 0.043 0.000 1.105 316 R CB 0.081 30.386 30.300 0.008 0.000 1.008 316 R HN 0.469 nan 8.270 nan 0.000 0.472 317 P HA -0.275 nan 4.420 nan 0.000 0.216 317 P C 0.872 178.192 177.300 0.033 0.000 1.154 317 P CA 1.389 64.537 63.100 0.080 0.000 0.865 317 P CB 0.120 31.858 31.700 0.062 0.000 0.789 318 E N -0.315 119.890 120.200 0.009 0.000 2.160 318 E HA -0.216 4.144 4.350 0.017 0.000 0.195 318 E C 1.190 177.763 176.600 -0.045 0.000 0.991 318 E CA 1.442 57.835 56.400 -0.012 0.000 0.810 318 E CB -1.176 28.516 29.700 -0.013 0.000 0.742 318 E HN 0.320 nan 8.360 nan 0.000 0.466 319 D N 1.323 121.682 120.400 -0.067 0.000 2.183 319 D HA 0.062 4.712 4.640 0.017 0.000 0.205 319 D C 2.029 178.239 176.300 -0.150 0.000 0.962 319 D CA 1.339 55.261 54.000 -0.130 0.000 0.849 319 D CB -0.139 40.569 40.800 -0.155 0.000 0.978 319 D HN 0.279 nan 8.370 nan 0.000 0.488 320 A N 1.762 124.506 122.820 -0.126 0.000 1.892 320 A HA -0.231 4.099 4.320 0.017 0.000 0.218 320 A C 1.822 179.365 177.584 -0.068 0.000 1.188 320 A CA 1.892 53.846 52.037 -0.138 0.000 0.631 320 A CB -0.442 18.548 19.000 -0.016 0.000 0.822 320 A HN 0.038 nan 8.150 nan 0.000 0.447 321 D N -0.938 119.447 120.400 -0.025 0.000 2.097 321 D HA -0.156 4.494 4.640 0.017 0.000 0.195 321 D C 2.068 178.352 176.300 -0.027 0.000 0.989 321 D CA 1.447 55.441 54.000 -0.010 0.000 0.827 321 D CB -0.420 40.382 40.800 0.003 0.000 0.966 321 D HN 0.539 nan 8.370 nan 0.000 0.456 322 R N 0.403 120.871 120.500 -0.053 0.000 2.103 322 R HA -0.079 4.271 4.340 0.017 0.000 0.242 322 R C 1.994 178.257 176.300 -0.062 0.000 1.142 322 R CA 0.981 57.043 56.100 -0.064 0.000 0.960 322 R CB -0.214 30.020 30.300 -0.110 0.000 0.858 322 R HN 0.207 nan 8.270 nan 0.000 0.439 323 L N -0.577 120.586 121.223 -0.099 0.000 2.591 323 L HA 0.210 4.560 4.340 0.017 0.000 0.228 323 L C 1.167 178.001 176.870 -0.060 0.000 1.133 323 L CA 0.469 55.248 54.840 -0.101 0.000 0.880 323 L CB 0.258 42.202 42.059 -0.191 0.000 1.033 323 L HN 0.612 nan 8.230 nan 0.000 0.450 324 G N 1.213 109.998 108.800 -0.025 0.000 2.143 324 G HA2 -0.293 3.677 3.960 0.017 0.000 0.248 324 G HA3 -0.293 3.677 3.960 0.017 0.000 0.248 324 G C 0.206 175.114 174.900 0.013 0.000 0.991 324 G CA -0.128 44.986 45.100 0.023 0.000 0.689 324 G HN 0.324 nan 8.290 nan 0.000 0.522 325 I N 0.941 121.482 120.570 -0.047 0.000 2.396 325 I HA 0.159 4.339 4.170 0.017 0.000 0.289 325 I C 0.432 176.599 176.117 0.083 0.000 1.056 325 I CA -0.645 60.625 61.300 -0.051 0.000 1.365 325 I CB 0.928 38.778 38.000 -0.250 0.000 1.407 325 I HN 0.071 nan 8.210 nan 0.000 0.509 326 N N 6.897 125.682 118.700 0.141 0.000 2.500 326 N HA 0.120 4.870 4.740 0.017 0.000 0.236 326 N C 0.984 176.655 175.510 0.269 0.000 1.022 326 N CA -0.045 53.111 53.050 0.177 0.000 0.935 326 N CB 0.752 39.315 38.487 0.126 0.000 1.147 326 N HN 0.557 nan 8.380 nan 0.000 0.512 327 R N 2.505 123.175 120.500 0.283 0.000 2.083 327 R HA -0.204 4.146 4.340 0.017 0.000 0.237 327 R C 1.288 177.606 176.300 0.031 0.000 1.137 327 R CA 1.673 57.870 56.100 0.163 0.000 0.951 327 R CB 0.120 30.456 30.300 0.060 0.000 0.851 327 R HN 0.480 nan 8.270 nan 0.000 0.434 328 Q N -0.234 119.600 119.800 0.057 0.000 2.084 328 Q HA -0.206 4.144 4.340 0.017 0.000 0.202 328 Q C 1.830 177.861 176.000 0.053 0.000 0.978 328 Q CA 2.256 58.077 55.803 0.029 0.000 0.844 328 Q CB -0.414 28.347 28.738 0.038 0.000 0.898 328 Q HN 0.569 nan 8.270 nan 0.000 0.426 329 H N -1.222 117.862 119.070 0.024 0.000 2.319 329 H HA -0.123 4.443 4.556 0.016 0.000 0.299 329 H C 1.909 177.251 175.328 0.024 0.000 1.092 329 H CA 2.224 58.289 56.048 0.028 0.000 1.302 329 H CB -0.488 29.302 29.762 0.045 0.000 1.373 329 H HN 0.376 nan 8.280 nan 0.000 0.497 330 C N 0.143 119.471 119.300 0.047 0.000 2.413 330 C HA -0.130 4.340 4.460 0.017 0.000 0.276 330 C C 2.974 177.898 174.990 -0.110 0.000 1.236 330 C CA 1.122 60.135 59.018 -0.008 0.000 1.735 330 C CB -1.188 26.640 27.740 0.146 0.000 2.031 330 C HN 0.564 nan 8.230 nan 0.000 0.474 331 L N 0.605 121.751 121.223 -0.128 0.000 2.046 331 L HA -0.154 4.196 4.340 0.017 0.000 0.208 331 L C 2.311 179.111 176.870 -0.117 0.000 1.077 331 L CA 1.461 56.215 54.840 -0.143 0.000 0.747 331 L CB -0.784 41.186 42.059 -0.148 0.000 0.896 331 L HN 0.339 nan 8.230 nan 0.000 0.432 332 D N 0.044 120.375 120.400 -0.115 0.000 2.117 332 D HA -0.176 4.474 4.640 0.017 0.000 0.197 332 D C 1.895 178.115 176.300 -0.133 0.000 0.987 332 D CA 1.262 55.196 54.000 -0.110 0.000 0.829 332 D CB -0.360 40.383 40.800 -0.096 0.000 0.961 332 D HN 0.397 nan 8.370 nan 0.000 0.460 333 N N -0.077 118.503 118.700 -0.200 0.000 2.120 333 N HA -0.134 4.616 4.740 0.017 0.000 0.188 333 N C 1.787 177.235 175.510 -0.102 0.000 1.024 333 N CA 0.270 53.218 53.050 -0.170 0.000 0.852 333 N CB -0.034 38.323 38.487 -0.217 0.000 1.003 333 N HN 0.002 nan 8.380 nan 0.000 0.424 334 L N 2.064 123.228 121.223 -0.098 0.000 2.012 334 L HA -0.172 4.178 4.340 0.017 0.000 0.210 334 L C 1.852 178.683 176.870 -0.066 0.000 1.073 334 L CA 1.762 56.556 54.840 -0.076 0.000 0.748 334 L CB -0.362 41.643 42.059 -0.090 0.000 0.891 334 L HN 0.019 nan 8.230 nan 0.000 0.431 335 K N -0.476 119.882 120.400 -0.071 0.000 2.032 335 K HA -0.188 4.142 4.320 0.017 0.000 0.209 335 K C 2.083 178.656 176.600 -0.046 0.000 1.048 335 K CA 2.112 58.365 56.287 -0.056 0.000 0.927 335 K CB -0.415 32.052 32.500 -0.056 0.000 0.712 335 K HN 0.372 nan 8.250 nan 0.000 0.441 336 I N 1.176 121.716 120.570 -0.050 0.000 2.163 336 I HA -0.316 3.864 4.170 0.017 0.000 0.243 336 I C 2.271 178.368 176.117 -0.033 0.000 1.085 336 I CA 1.297 62.574 61.300 -0.039 0.000 1.347 336 I CB -0.337 37.638 38.000 -0.042 0.000 1.044 336 I HN 0.103 nan 8.210 nan 0.000 0.408 337 L N 0.126 121.327 121.223 -0.037 0.000 2.046 337 L HA -0.209 4.141 4.340 0.017 0.000 0.208 337 L C 2.760 179.615 176.870 -0.025 0.000 1.077 337 L CA 1.504 56.327 54.840 -0.029 0.000 0.747 337 L CB -0.560 41.481 42.059 -0.030 0.000 0.896 337 L HN 0.133 nan 8.230 nan 0.000 0.432 338 R N -0.078 120.404 120.500 -0.029 0.000 2.096 338 R HA -0.170 4.180 4.340 0.017 0.000 0.235 338 R C 2.021 178.308 176.300 -0.020 0.000 1.127 338 R CA 1.358 57.444 56.100 -0.024 0.000 0.968 338 R CB -0.215 30.068 30.300 -0.029 0.000 0.861 338 R HN 0.427 nan 8.270 nan 0.000 0.440 339 E N -0.126 120.061 120.200 -0.022 0.000 2.427 339 E HA -0.044 4.316 4.350 0.017 0.000 0.196 339 E C -0.278 176.313 176.600 -0.015 0.000 1.028 339 E CA 0.463 56.852 56.400 -0.018 0.000 0.864 339 E CB 0.215 29.903 29.700 -0.019 0.000 0.813 339 E HN 0.317 nan 8.360 nan 0.000 0.514 340 N N 0.728 119.419 118.700 -0.015 0.000 2.757 340 N HA 0.073 4.823 4.740 0.017 0.000 0.296 340 N C -2.221 173.282 175.510 -0.011 0.000 1.874 340 N CA -0.938 52.104 53.050 -0.012 0.000 0.885 340 N CB 1.185 39.665 38.487 -0.012 0.000 1.242 340 N HN 0.001 nan 8.380 nan 0.000 0.488 341 P HA -0.201 nan 4.420 nan 0.000 0.234 341 P C 1.030 178.326 177.300 -0.007 0.000 1.167 341 P CA 0.890 63.985 63.100 -0.008 0.000 0.763 341 P CB 0.327 32.023 31.700 -0.006 0.000 0.835 342 Q N 0.730 120.527 119.800 -0.007 0.000 2.297 342 Q HA -0.094 4.256 4.340 0.017 0.000 0.208 342 Q C 1.806 177.802 176.000 -0.008 0.000 0.981 342 Q CA 1.824 57.623 55.803 -0.006 0.000 0.876 342 Q CB -1.802 26.933 28.738 -0.005 0.000 0.921 342 Q HN 0.292 nan 8.270 nan 0.000 0.446 343 V N -0.660 119.248 119.914 -0.009 0.000 2.490 343 V HA -0.231 3.899 4.120 0.017 0.000 0.250 343 V C 2.371 178.457 176.094 -0.014 0.000 1.061 343 V CA 1.686 63.980 62.300 -0.011 0.000 1.064 343 V CB -0.882 30.934 31.823 -0.011 0.000 0.670 343 V HN 0.192 nan 8.190 nan 0.000 0.461 344 R N 0.392 120.885 120.500 -0.013 0.000 2.081 344 R HA -0.149 4.201 4.340 0.017 0.000 0.235 344 R C 2.316 178.607 176.300 -0.014 0.000 1.131 344 R CA 1.973 58.065 56.100 -0.014 0.000 0.960 344 R CB -0.445 29.852 30.300 -0.004 0.000 0.856 344 R HN 0.505 nan 8.270 nan 0.000 0.436 345 E N 0.940 121.134 120.200 -0.011 0.000 2.047 345 E HA -0.114 4.246 4.350 0.017 0.000 0.191 345 E C 1.799 178.388 176.600 -0.018 0.000 0.987 345 E CA 1.205 57.598 56.400 -0.012 0.000 0.799 345 E CB -0.030 29.666 29.700 -0.007 0.000 0.752 345 E HN 0.221 nan 8.360 nan 0.000 0.449 346 K N 0.191 120.582 120.400 -0.016 0.000 2.044 346 K HA -0.111 4.219 4.320 0.017 0.000 0.210 346 K C 1.085 177.670 176.600 -0.025 0.000 1.049 346 K CA 1.562 57.839 56.287 -0.017 0.000 0.927 346 K CB -0.339 32.154 32.500 -0.011 0.000 0.713 346 K HN 0.112 nan 8.250 nan 0.000 0.443 362 N N 2.376 121.091 118.700 0.025 0.000 2.401 362 N HA 0.078 4.828 4.740 0.017 0.000 0.255 362 N C 0.971 176.521 175.510 0.068 0.000 1.110 362 N CA 0.015 53.087 53.050 0.038 0.000 0.949 362 N CB 1.354 39.845 38.487 0.006 0.000 1.110 362 N HN 0.315 nan 8.380 nan 0.000 0.490 363 V N 3.612 123.582 119.914 0.094 0.000 2.568 363 V HA -0.215 3.915 4.120 0.017 0.000 0.253 363 V C 1.056 177.272 176.094 0.204 0.000 1.072 363 V CA 1.820 64.199 62.300 0.131 0.000 1.084 363 V CB -0.269 31.615 31.823 0.101 0.000 0.676 363 V HN 0.606 nan 8.190 nan 0.000 0.469 364 D N 0.553 121.045 120.400 0.153 0.000 2.221 364 D HA -0.082 4.568 4.640 0.017 0.000 0.204 364 D C 1.833 178.218 176.300 0.140 0.000 0.982 364 D CA 1.489 55.596 54.000 0.178 0.000 0.857 364 D CB -0.163 40.687 40.800 0.084 0.000 0.934 364 D HN 0.580 nan 8.370 nan 0.000 0.475 365 A N -0.176 122.690 122.820 0.077 0.000 2.307 365 A HA 0.065 4.395 4.320 0.017 0.000 0.218 365 A C 1.428 179.008 177.584 -0.005 0.000 1.228 365 A CA 0.050 52.106 52.037 0.033 0.000 0.857 365 A CB 0.076 19.089 19.000 0.022 0.000 0.897 365 A HN 0.095 nan 8.150 nan 0.000 0.495 366 Q N -0.736 119.053 119.800 -0.019 0.000 2.172 366 Q HA 0.189 4.539 4.340 0.017 0.000 0.217 366 Q C 1.292 177.094 176.000 -0.330 0.000 0.832 366 Q CA -0.370 55.393 55.803 -0.067 0.000 1.010 366 Q CB 0.277 29.053 28.738 0.063 0.000 1.133 366 Q HN 0.529 nan 8.270 nan 0.000 0.489 367 L N -0.124 120.612 121.223 -0.811 0.000 2.021 367 L HA -0.221 4.129 4.340 0.017 0.000 0.215 367 L C 1.117 177.509 176.870 -0.797 0.000 1.074 367 L CA 2.082 56.143 54.840 -1.299 0.000 0.760 367 L CB -0.268 40.900 42.059 -1.485 0.000 0.889 367 L HN 0.245 nan 8.230 nan 0.000 0.433 368 Y N -0.728 119.388 120.300 -0.308 0.000 2.471 368 Y HA 0.132 4.692 4.550 0.017 0.000 0.286 368 Y C 1.856 177.600 175.900 -0.260 0.000 1.188 368 Y CA 0.007 57.944 58.100 -0.270 0.000 1.286 368 Y CB -1.026 37.324 38.460 -0.184 0.000 1.072 368 Y HN 0.296 nan 8.280 nan 0.000 0.517 369 N N 0.487 119.099 118.700 -0.148 0.000 2.519 369 N HA 0.105 4.855 4.740 0.017 0.000 0.186 369 N C 0.744 176.139 175.510 -0.192 0.000 1.062 369 N CA 1.132 54.103 53.050 -0.132 0.000 0.910 369 N CB 0.136 38.561 38.487 -0.103 0.000 0.958 369 N HN 0.425 nan 8.380 nan 0.000 0.445 370 G N -1.627 106.981 108.800 -0.320 0.000 2.345 370 G HA2 0.139 4.109 3.960 0.017 0.000 0.310 370 G HA3 0.139 4.109 3.960 0.017 0.000 0.310 370 G C -1.326 173.272 174.900 -0.503 0.000 1.476 370 G CA -1.139 43.741 45.100 -0.368 0.000 0.978 370 G HN -0.006 nan 8.290 nan 0.000 0.656 371 F N 0.173 120.051 119.950 -0.120 0.000 2.471 371 F HA 0.550 5.087 4.527 0.016 0.000 0.353 371 F C 0.985 176.717 175.800 -0.114 0.000 1.113 371 F CA -0.017 57.947 58.000 -0.061 0.000 1.262 371 F CB 0.510 39.523 39.000 0.021 0.000 1.146 371 F HN 0.293 nan 8.300 nan 0.000 0.578 372 F N 0.884 121.017 119.950 0.305 0.000 2.459 372 F HA 0.209 4.746 4.527 0.016 0.000 0.346 372 F C 0.980 176.897 175.800 0.196 0.000 1.128 372 F CA -0.583 57.543 58.000 0.210 0.000 1.268 372 F CB 0.524 39.632 39.000 0.180 0.000 1.161 372 F HN 0.507 nan 8.300 nan 0.000 0.583 373 S N 0.676 116.584 115.700 0.348 0.000 2.580 373 S HA 0.002 4.482 4.470 0.017 0.000 0.266 373 S C 0.711 175.442 174.600 0.218 0.000 1.354 373 S CA -0.677 57.663 58.200 0.233 0.000 1.008 373 S CB 0.734 64.045 63.200 0.185 0.000 0.898 373 S HN 0.619 nan 8.310 nan 0.000 0.555 374 D N 1.665 122.156 120.400 0.153 0.000 2.123 374 D HA -0.055 4.595 4.640 0.017 0.000 0.196 374 D C 2.233 178.600 176.300 0.112 0.000 0.992 374 D CA 1.961 56.035 54.000 0.123 0.000 0.833 374 D CB -0.885 39.968 40.800 0.087 0.000 0.954 374 D HN 0.713 nan 8.370 nan 0.000 0.455 375 A N 0.912 123.796 122.820 0.107 0.000 1.877 375 A HA -0.202 4.128 4.320 0.017 0.000 0.216 375 A C 1.880 179.537 177.584 0.121 0.000 1.186 375 A CA 1.856 53.948 52.037 0.091 0.000 0.620 375 A CB -0.540 18.506 19.000 0.078 0.000 0.822 375 A HN 0.046 nan 8.150 nan 0.000 0.443 376 D N -0.645 119.863 120.400 0.179 0.000 2.117 376 D HA -0.118 4.532 4.640 0.017 0.000 0.197 376 D C 2.207 178.594 176.300 0.145 0.000 0.987 376 D CA 0.870 55.012 54.000 0.236 0.000 0.829 376 D CB -0.316 40.677 40.800 0.320 0.000 0.961 376 D HN 0.269 nan 8.370 nan 0.000 0.460 377 R N 0.512 121.087 120.500 0.124 0.000 2.091 377 R HA -0.066 4.284 4.340 0.017 0.000 0.238 377 R C 2.166 178.500 176.300 0.057 0.000 1.136 377 R CA 1.157 57.298 56.100 0.069 0.000 0.959 377 R CB -0.525 29.857 30.300 0.138 0.000 0.856 377 R HN 0.143 nan 8.270 nan 0.000 0.437 378 A N 1.056 123.919 122.820 0.071 0.000 1.902 378 A HA -0.076 4.254 4.320 0.017 0.000 0.217 378 A C 2.394 180.003 177.584 0.042 0.000 1.181 378 A CA 1.728 53.792 52.037 0.045 0.000 0.623 378 A CB -0.522 18.502 19.000 0.039 0.000 0.818 378 A HN 0.376 nan 8.150 nan 0.000 0.443 379 A N -0.560 122.308 122.820 0.079 0.000 1.902 379 A HA -0.121 4.209 4.320 0.017 0.000 0.217 379 A C 2.246 179.969 177.584 0.231 0.000 1.181 379 A CA 1.854 53.952 52.037 0.103 0.000 0.623 379 A CB -0.539 18.513 19.000 0.086 0.000 0.818 379 A HN 0.521 nan 8.150 nan 0.000 0.443 380 M N -0.823 118.924 119.600 0.245 0.000 2.213 380 M HA -0.132 4.357 4.480 0.017 0.000 0.263 380 M C 2.205 178.540 176.300 0.058 0.000 1.062 380 M CA 1.860 57.294 55.300 0.222 0.000 1.105 380 M CB -0.228 32.378 32.600 0.010 0.000 1.385 380 M HN 0.477 nan 8.290 nan 0.000 0.417 381 K N 1.218 121.613 120.400 -0.009 0.000 2.057 381 K HA -0.145 4.185 4.320 0.017 0.000 0.207 381 K C 1.657 178.201 176.600 -0.092 0.000 1.049 381 K CA 1.358 57.600 56.287 -0.075 0.000 0.931 381 K CB -0.127 32.346 32.500 -0.045 0.000 0.714 381 K HN 0.276 nan 8.250 nan 0.000 0.440 382 I N 0.654 121.189 120.570 -0.058 0.000 2.179 382 I HA -0.288 3.892 4.170 0.017 0.000 0.242 382 I C 2.221 178.264 176.117 -0.122 0.000 1.088 382 I CA 0.909 62.163 61.300 -0.077 0.000 1.357 382 I CB -0.230 37.733 38.000 -0.062 0.000 1.051 382 I HN -0.021 nan 8.210 nan 0.000 0.409 383 V N 0.833 120.659 119.914 -0.146 0.000 2.252 383 V HA -0.320 3.809 4.120 0.017 0.000 0.249 383 V C 2.456 178.343 176.094 -0.344 0.000 1.056 383 V CA 2.127 64.234 62.300 -0.322 0.000 1.022 383 V CB -0.682 30.715 31.823 -0.710 0.000 0.641 383 V HN 0.393 nan 8.190 nan 0.000 0.445 384 L N 0.246 121.270 121.223 -0.332 0.000 2.042 384 L HA -0.192 4.158 4.340 0.017 0.000 0.210 384 L C 2.244 178.983 176.870 -0.217 0.000 1.076 384 L CA 2.078 56.722 54.840 -0.326 0.000 0.749 384 L CB -0.634 41.164 42.059 -0.436 0.000 0.893 384 L HN 0.421 nan 8.230 nan 0.000 0.432 385 E N -1.589 118.505 120.200 -0.176 0.000 2.447 385 E HA 0.011 4.371 4.350 0.017 0.000 0.195 385 E C 0.574 177.109 176.600 -0.109 0.000 1.028 385 E CA 0.217 56.542 56.400 -0.125 0.000 0.876 385 E CB 0.138 29.776 29.700 -0.102 0.000 0.885 385 E HN 0.394 nan 8.360 nan 0.000 0.500 386 T N 1.340 115.820 114.554 -0.123 0.000 2.907 386 T HA 0.002 4.362 4.350 0.017 0.000 0.298 386 T C 0.031 174.647 174.700 -0.141 0.000 1.017 386 T CA -0.370 61.658 62.100 -0.120 0.000 1.118 386 T CB 0.607 69.404 68.868 -0.120 0.000 0.948 386 T HN -0.033 nan 8.240 nan 0.000 0.531 387 E N 4.807 124.922 120.200 -0.141 0.000 2.442 387 E HA 0.023 4.383 4.350 0.017 0.000 0.262 387 E C -1.624 174.811 176.600 -0.275 0.000 1.004 387 E CA -1.408 54.883 56.400 -0.182 0.000 0.928 387 E CB 0.552 30.163 29.700 -0.149 0.000 0.937 387 E HN 0.505 nan 8.360 nan 0.000 0.446 388 P HA -0.166 nan 4.420 nan 0.000 0.223 388 P C 1.065 178.086 177.300 -0.466 0.000 1.151 388 P CA 1.242 63.904 63.100 -0.729 0.000 0.787 388 P CB 0.105 30.807 31.700 -1.664 0.000 0.788 389 R N -0.333 119.974 120.500 -0.321 0.000 2.148 389 R HA 0.018 4.368 4.340 0.017 0.000 0.223 389 R C 1.520 177.733 176.300 -0.146 0.000 1.088 389 R CA 1.557 57.538 56.100 -0.197 0.000 0.985 389 R CB -1.374 28.837 30.300 -0.149 0.000 0.880 389 R HN 0.212 nan 8.270 nan 0.000 0.451 390 N N 0.396 119.007 118.700 -0.148 0.000 2.412 390 N HA 0.106 4.856 4.740 0.017 0.000 0.184 390 N C 1.349 176.794 175.510 -0.107 0.000 1.101 390 N CA -0.033 52.950 53.050 -0.111 0.000 0.881 390 N CB 0.140 38.567 38.487 -0.100 0.000 0.969 390 N HN 0.123 nan 8.380 nan 0.000 0.459 391 L N 1.276 122.419 121.223 -0.134 0.000 2.042 391 L HA -0.105 4.245 4.340 0.017 0.000 0.210 391 L C -0.618 176.217 176.870 -0.057 0.000 1.076 391 L CA 1.545 56.322 54.840 -0.104 0.000 0.749 391 L CB -1.181 40.806 42.059 -0.120 0.000 0.893 391 L HN 0.101 nan 8.230 nan 0.000 0.432 392 P HA -0.194 nan 4.420 nan 0.000 0.216 392 P C 1.179 178.471 177.300 -0.014 0.000 1.150 392 P CA 1.734 64.825 63.100 -0.016 0.000 0.843 392 P CB -0.015 31.674 31.700 -0.018 0.000 0.787 393 A N -1.387 121.414 122.820 -0.031 0.000 2.167 393 A HA 0.014 4.344 4.320 0.017 0.000 0.214 393 A C 0.997 178.559 177.584 -0.036 0.000 1.151 393 A CA -0.008 52.011 52.037 -0.030 0.000 0.735 393 A CB -1.147 17.831 19.000 -0.036 0.000 0.802 393 A HN 0.159 nan 8.150 nan 0.000 0.467 394 L N 1.732 122.930 121.223 -0.042 0.000 2.456 394 L HA 0.183 4.533 4.340 0.017 0.000 0.277 394 L C -1.245 175.596 176.870 -0.049 0.000 1.124 394 L CA 0.081 54.889 54.840 -0.053 0.000 0.880 394 L CB 0.078 42.099 42.059 -0.063 0.000 1.192 394 L HN 0.094 nan 8.230 nan 0.000 0.463 395 D N 6.587 126.948 120.400 -0.064 0.000 2.274 395 D HA 0.493 5.143 4.640 0.017 0.000 0.239 395 D C -0.557 175.664 176.300 -0.132 0.000 1.104 395 D CA 0.224 54.177 54.000 -0.079 0.000 0.840 395 D CB 1.763 42.527 40.800 -0.059 0.000 1.100 395 D HN 0.507 nan 8.370 nan 0.000 0.477 396 I N 0.678 121.122 120.570 -0.210 0.000 2.785 396 I HA 0.144 4.323 4.170 0.017 0.000 0.293 396 I C -1.111 174.662 176.117 -0.574 0.000 1.446 396 I CA -0.223 60.853 61.300 -0.373 0.000 1.028 396 I CB 2.127 39.879 38.000 -0.414 0.000 1.349 396 I HN 0.072 nan 8.210 nan 0.000 0.438 397 T N 6.605 120.845 114.554 -0.523 0.000 2.795 397 T HA 0.625 4.985 4.350 0.017 0.000 0.282 397 T C -0.964 173.393 174.700 -0.571 0.000 0.980 397 T CA -0.043 61.805 62.100 -0.419 0.000 1.012 397 T CB 0.466 69.233 68.868 -0.168 0.000 0.936 397 T HN 0.223 nan 8.240 nan 0.000 0.457 398 F N 0.970 120.948 119.950 0.046 0.000 2.546 398 F HA 0.485 5.022 4.527 0.017 0.000 0.320 398 F C 1.104 176.950 175.800 0.077 0.000 1.076 398 F CA -1.269 56.771 58.000 0.068 0.000 0.928 398 F CB 1.302 40.351 39.000 0.081 0.000 1.189 398 F HN 0.362 nan 8.300 nan 0.000 0.465 399 V N -2.643 117.443 119.914 0.288 0.000 2.788 399 V HA 0.091 4.221 4.120 0.017 0.000 0.241 399 V C 0.594 176.811 176.094 0.205 0.000 1.083 399 V CA 0.421 62.840 62.300 0.199 0.000 1.103 399 V CB -0.263 31.646 31.823 0.143 0.000 0.800 399 V HN 0.766 nan 8.190 nan 0.000 0.476 400 D N 1.739 122.291 120.400 0.253 0.000 2.487 400 D HA 0.002 4.652 4.640 0.017 0.000 0.243 400 D C 0.812 177.231 176.300 0.198 0.000 1.154 400 D CA 0.044 54.184 54.000 0.234 0.000 0.876 400 D CB 1.180 42.203 40.800 0.371 0.000 1.161 400 D HN 0.197 nan 8.370 nan 0.000 0.478 401 K N 3.698 124.181 120.400 0.139 0.000 2.362 401 K HA -0.084 4.246 4.320 0.017 0.000 0.200 401 K C 1.791 178.451 176.600 0.100 0.000 1.046 401 K CA 0.470 56.823 56.287 0.110 0.000 0.952 401 K CB 0.099 32.648 32.500 0.081 0.000 0.753 401 K HN 0.481 nan 8.250 nan 0.000 0.466 402 R N 0.388 120.962 120.500 0.123 0.000 2.148 402 R HA 0.061 4.411 4.340 0.017 0.000 0.223 402 R C 2.282 178.604 176.300 0.036 0.000 1.088 402 R CA 0.729 56.898 56.100 0.116 0.000 0.985 402 R CB -0.274 30.148 30.300 0.204 0.000 0.880 402 R HN 0.148 nan 8.270 nan 0.000 0.451 403 I N 0.628 121.192 120.570 -0.010 0.000 2.315 403 I HA -0.210 3.970 4.170 0.017 0.000 0.248 403 I C 2.637 178.621 176.117 -0.221 0.000 1.117 403 I CA 0.905 62.032 61.300 -0.287 0.000 1.404 403 I CB -0.331 37.277 38.000 -0.654 0.000 1.071 403 I HN 0.136 nan 8.210 nan 0.000 0.419 404 E N 2.170 122.344 120.200 -0.042 0.000 2.070 404 E HA -0.263 4.096 4.350 0.017 0.000 0.197 404 E C 2.050 178.713 176.600 0.106 0.000 1.004 404 E CA 1.788 58.233 56.400 0.075 0.000 0.805 404 E CB 0.004 29.772 29.700 0.113 0.000 0.744 404 E HN 0.476 nan 8.360 nan 0.000 0.451 405 K N -0.010 120.442 120.400 0.087 0.000 2.062 405 K HA -0.032 4.298 4.320 0.017 0.000 0.205 405 K C 2.518 179.191 176.600 0.122 0.000 1.051 405 K CA 0.834 57.201 56.287 0.133 0.000 0.941 405 K CB -0.148 32.413 32.500 0.101 0.000 0.719 405 K HN 0.126 nan 8.250 nan 0.000 0.440 406 L N 0.803 122.028 121.223 0.005 0.000 2.012 406 L HA -0.232 4.118 4.340 0.017 0.000 0.210 406 L C 2.452 179.418 176.870 0.160 0.000 1.073 406 L CA 0.801 55.590 54.840 -0.085 0.000 0.748 406 L CB -0.421 41.370 42.059 -0.447 0.000 0.891 406 L HN 0.185 nan 8.230 nan 0.000 0.431 407 L N -0.809 120.562 121.223 0.247 0.000 2.056 407 L HA -0.225 4.125 4.340 0.017 0.000 0.207 407 L C 2.321 179.327 176.870 0.227 0.000 1.078 407 L CA 1.621 56.627 54.840 0.276 0.000 0.749 407 L CB -0.665 41.470 42.059 0.126 0.000 0.901 407 L HN 0.126 nan 8.230 nan 0.000 0.433 408 F N 0.590 120.592 119.950 0.086 0.000 2.102 408 F HA -0.242 4.295 4.527 0.017 0.000 0.298 408 F C 2.269 178.073 175.800 0.007 0.000 1.105 408 F CA 1.931 59.959 58.000 0.048 0.000 1.239 408 F CB -0.564 38.466 39.000 0.050 0.000 0.991 408 F HN 0.225 nan 8.300 nan 0.000 0.474 409 N N -0.406 118.241 118.700 -0.087 0.000 2.104 409 N HA -0.255 4.495 4.740 0.017 0.000 0.190 409 N C 1.794 177.152 175.510 -0.252 0.000 1.024 409 N CA 1.657 54.581 53.050 -0.211 0.000 0.853 409 N CB -1.092 37.401 38.487 0.009 0.000 1.008 409 N HN 0.511 nan 8.380 nan 0.000 0.424 410 Y N 1.920 122.116 120.300 -0.173 0.000 2.128 410 Y HA -0.141 4.419 4.550 0.017 0.000 0.284 410 Y C 2.281 178.029 175.900 -0.252 0.000 1.154 410 Y CA 1.687 59.709 58.100 -0.131 0.000 1.149 410 Y CB -0.093 38.432 38.460 0.108 0.000 0.976 410 Y HN -0.031 nan 8.280 nan 0.000 0.505 411 R N -0.282 120.082 120.500 -0.226 0.000 2.062 411 R HA -0.069 4.281 4.340 0.017 0.000 0.229 411 R C 2.528 178.511 176.300 -0.528 0.000 1.128 411 R CA 1.108 57.053 56.100 -0.259 0.000 0.960 411 R CB -0.669 29.570 30.300 -0.102 0.000 0.855 411 R HN 0.423 nan 8.270 nan 0.000 0.432 412 A N 1.228 123.523 122.820 -0.875 0.000 1.930 412 A HA -0.136 4.194 4.320 0.017 0.000 0.217 412 A C 2.099 178.923 177.584 -1.265 0.000 1.175 412 A CA 1.093 52.379 52.037 -1.252 0.000 0.627 412 A CB -0.258 17.575 19.000 -1.944 0.000 0.815 412 A HN 0.197 nan 8.150 nan 0.000 0.443 413 R N -0.704 119.175 120.500 -1.034 0.000 2.073 413 R HA -0.038 4.312 4.340 0.017 0.000 0.229 413 R C 1.772 177.711 176.300 -0.601 0.000 1.120 413 R CA 1.704 57.395 56.100 -0.683 0.000 0.967 413 R CB -0.292 29.773 30.300 -0.392 0.000 0.862 413 R HN 0.645 nan 8.270 nan 0.000 0.436 414 N N -0.917 117.293 118.700 -0.817 0.000 2.387 414 N HA 0.014 4.764 4.740 0.017 0.000 0.176 414 N C -0.299 174.508 175.510 -1.172 0.000 1.022 414 N CA 0.602 52.958 53.050 -1.156 0.000 0.883 414 N CB 0.430 37.759 38.487 -1.929 0.000 1.019 414 N HN 0.008 nan 8.380 nan 0.000 0.435 415 F N -0.010 119.704 119.950 -0.394 0.000 2.577 415 F HA 0.396 4.933 4.527 0.016 0.000 0.342 415 F C -1.928 173.697 175.800 -0.291 0.000 1.479 415 F CA -2.235 55.583 58.000 -0.303 0.000 1.110 415 F CB 1.077 39.900 39.000 -0.296 0.000 1.306 415 F HN -0.103 nan 8.300 nan 0.000 0.554 416 P HA -0.097 nan 4.420 nan 0.000 0.220 416 P C 1.816 179.052 177.300 -0.106 0.000 1.148 416 P CA 1.267 64.228 63.100 -0.232 0.000 0.803 416 P CB 0.249 31.802 31.700 -0.246 0.000 0.782 417 G N 0.273 109.042 108.800 -0.051 0.000 2.498 417 G HA2 -0.219 3.751 3.960 0.017 0.000 0.219 417 G HA3 -0.219 3.751 3.960 0.017 0.000 0.219 417 G C 1.439 176.329 174.900 -0.016 0.000 1.119 417 G CA 1.500 46.588 45.100 -0.020 0.000 0.766 417 G HN 0.445 nan 8.290 nan 0.000 0.552 418 T N -1.469 113.071 114.554 -0.023 0.000 3.060 418 T HA 0.374 4.734 4.350 0.017 0.000 0.249 418 T C 0.946 175.637 174.700 -0.015 0.000 1.079 418 T CA -0.417 61.667 62.100 -0.027 0.000 1.013 418 T CB -0.084 68.755 68.868 -0.049 0.000 0.975 418 T HN 0.066 nan 8.240 nan 0.000 0.518 419 L N 3.573 124.783 121.223 -0.021 0.000 2.416 419 L HA 0.360 4.710 4.340 0.017 0.000 0.272 419 L C 0.565 177.466 176.870 0.052 0.000 1.161 419 L CA -0.841 54.008 54.840 0.015 0.000 0.845 419 L CB 0.321 42.376 42.059 -0.006 0.000 1.119 419 L HN 0.381 nan 8.230 nan 0.000 0.464 420 D N 1.272 121.720 120.400 0.080 0.000 2.433 420 D HA -0.087 4.563 4.640 0.017 0.000 0.255 420 D C 0.819 177.205 176.300 0.144 0.000 1.226 420 D CA -0.218 53.847 54.000 0.109 0.000 1.015 420 D CB 0.450 41.312 40.800 0.102 0.000 1.091 420 D HN 0.479 nan 8.370 nan 0.000 0.527 421 Y N 0.308 120.641 120.300 0.054 0.000 2.128 421 Y HA -0.141 4.419 4.550 0.017 0.000 0.284 421 Y C 2.460 178.404 175.900 0.073 0.000 1.154 421 Y CA 2.701 60.837 58.100 0.060 0.000 1.149 421 Y CB -0.681 37.804 38.460 0.043 0.000 0.976 421 Y HN 0.463 nan 8.280 nan 0.000 0.505 422 A N 0.233 123.096 122.820 0.071 0.000 1.908 422 A HA -0.237 4.093 4.320 0.017 0.000 0.218 422 A C 2.076 179.637 177.584 -0.038 0.000 1.181 422 A CA 2.043 54.066 52.037 -0.022 0.000 0.627 422 A CB -0.792 18.248 19.000 0.065 0.000 0.818 422 A HN 0.656 nan 8.150 nan 0.000 0.445 423 E N -0.488 119.748 120.200 0.061 0.000 2.077 423 E HA -0.231 4.129 4.350 0.017 0.000 0.193 423 E C 2.305 179.059 176.600 0.255 0.000 0.989 423 E CA 1.386 57.914 56.400 0.215 0.000 0.800 423 E CB -0.202 29.675 29.700 0.295 0.000 0.746 423 E HN 0.737 nan 8.360 nan 0.000 0.452 424 Q N 0.182 120.038 119.800 0.095 0.000 2.096 424 Q HA -0.205 4.145 4.340 0.017 0.000 0.204 424 Q C 2.254 178.284 176.000 0.050 0.000 0.982 424 Q CA 1.062 56.913 55.803 0.081 0.000 0.850 424 Q CB 0.023 28.754 28.738 -0.012 0.000 0.901 424 Q HN 0.226 nan 8.270 nan 0.000 0.422 425 Q N 0.218 119.927 119.800 -0.152 0.000 2.119 425 Q HA -0.121 4.229 4.340 0.017 0.000 0.201 425 Q C 1.934 177.927 176.000 -0.011 0.000 0.972 425 Q CA 1.084 56.795 55.803 -0.154 0.000 0.847 425 Q CB -0.297 28.252 28.738 -0.316 0.000 0.903 425 Q HN 0.326 nan 8.270 nan 0.000 0.433 426 R N -0.035 120.483 120.500 0.029 0.000 2.083 426 R HA -0.154 4.196 4.340 0.017 0.000 0.237 426 R C 2.062 178.532 176.300 0.283 0.000 1.137 426 R CA 1.363 57.483 56.100 0.033 0.000 0.951 426 R CB -0.351 29.795 30.300 -0.256 0.000 0.851 426 R HN 0.420 nan 8.270 nan 0.000 0.434 427 W N 0.951 122.428 121.300 0.295 0.000 2.358 427 W HA -0.236 4.434 4.660 0.016 0.000 0.303 427 W C 1.648 178.269 176.519 0.169 0.000 1.208 427 W CA 0.848 58.358 57.345 0.276 0.000 1.274 427 W CB -0.228 29.322 29.460 0.149 0.000 1.138 427 W HN 0.189 nan 8.180 nan 0.000 0.515 428 L N 1.281 122.572 121.223 0.114 0.000 2.013 428 L HA -0.290 4.060 4.340 0.017 0.000 0.212 428 L C 2.558 179.380 176.870 -0.080 0.000 1.073 428 L CA 2.537 57.370 54.840 -0.011 0.000 0.753 428 L CB -0.960 41.110 42.059 0.020 0.000 0.890 428 L HN -0.090 nan 8.230 nan 0.000 0.432 429 E N -1.234 118.940 120.200 -0.044 0.000 2.051 429 E HA -0.297 4.063 4.350 0.017 0.000 0.192 429 E C 2.152 178.680 176.600 -0.121 0.000 0.991 429 E CA 1.732 58.093 56.400 -0.064 0.000 0.799 429 E CB -0.237 29.442 29.700 -0.035 0.000 0.748 429 E HN 0.632 nan 8.360 nan 0.000 0.449 430 H N 0.095 119.027 119.070 -0.230 0.000 2.319 430 H HA -0.035 4.531 4.556 0.017 0.000 0.299 430 H C 2.063 177.079 175.328 -0.520 0.000 1.092 430 H CA 2.400 58.237 56.048 -0.351 0.000 1.302 430 H CB 0.040 29.570 29.762 -0.387 0.000 1.373 430 H HN 0.050 nan 8.280 nan 0.000 0.497 431 R N -0.029 120.093 120.500 -0.630 0.000 2.081 431 R HA -0.080 4.270 4.340 0.017 0.000 0.235 431 R C 2.655 178.697 176.300 -0.430 0.000 1.131 431 R CA 1.576 57.297 56.100 -0.631 0.000 0.960 431 R CB -0.169 29.925 30.300 -0.342 0.000 0.856 431 R HN 0.383 nan 8.270 nan 0.000 0.436 432 R N 0.653 121.013 120.500 -0.233 0.000 2.105 432 R HA -0.160 4.190 4.340 0.017 0.000 0.239 432 R C 2.270 178.459 176.300 -0.185 0.000 1.135 432 R CA 1.477 57.504 56.100 -0.123 0.000 0.967 432 R CB -0.156 30.096 30.300 -0.079 0.000 0.861 432 R HN 0.391 nan 8.270 nan 0.000 0.442 433 Q N -0.121 119.509 119.800 -0.283 0.000 2.297 433 Q HA -0.057 4.293 4.340 0.017 0.000 0.204 433 Q C 2.062 177.831 176.000 -0.386 0.000 0.962 433 Q CA 0.904 56.541 55.803 -0.276 0.000 0.879 433 Q CB 0.314 28.909 28.738 -0.239 0.000 0.947 433 Q HN 0.200 nan 8.270 nan 0.000 0.462 434 V N -0.051 119.487 119.914 -0.627 0.000 2.302 434 V HA -0.134 3.996 4.120 0.017 0.000 0.243 434 V C 0.812 176.513 176.094 -0.656 0.000 1.036 434 V CA 1.171 62.979 62.300 -0.820 0.000 1.020 434 V CB -0.230 30.834 31.823 -1.265 0.000 0.657 434 V HN 0.201 nan 8.190 nan 0.000 0.453 435 F N 2.531 122.312 119.950 -0.281 0.000 2.666 435 F HA 0.253 4.790 4.527 0.017 0.000 0.362 435 F C 1.261 177.050 175.800 -0.017 0.000 1.190 435 F CA -0.955 56.998 58.000 -0.079 0.000 1.328 435 F CB -1.584 37.363 39.000 -0.089 0.000 1.682 435 F HN 0.128 nan 8.300 nan 0.000 0.623 436 T N -1.865 112.773 114.554 0.140 0.000 2.856 436 T HA 0.134 4.494 4.350 0.017 0.000 0.306 436 T C -1.489 173.294 174.700 0.139 0.000 1.062 436 T CA -1.480 60.678 62.100 0.097 0.000 1.083 436 T CB 1.282 70.186 68.868 0.060 0.000 0.984 436 T HN 0.052 nan 8.240 nan 0.000 0.542 437 P HA -0.136 nan 4.420 nan 0.000 0.216 437 P C 1.510 178.850 177.300 0.067 0.000 1.154 437 P CA 1.140 64.274 63.100 0.058 0.000 0.865 437 P CB 0.089 31.809 31.700 0.035 0.000 0.789 438 E N -1.425 118.826 120.200 0.084 0.000 2.077 438 E HA -0.182 4.178 4.350 0.017 0.000 0.193 438 E C 1.758 178.429 176.600 0.119 0.000 0.989 438 E CA 1.052 57.503 56.400 0.086 0.000 0.800 438 E CB -1.014 28.738 29.700 0.086 0.000 0.746 438 E HN 0.174 nan 8.360 nan 0.000 0.452 439 F N 0.273 120.242 119.950 0.032 0.000 2.102 439 F HA -0.121 4.416 4.527 0.016 0.000 0.298 439 F C 1.781 177.622 175.800 0.068 0.000 1.105 439 F CA 1.355 59.389 58.000 0.056 0.000 1.239 439 F CB -0.078 38.954 39.000 0.054 0.000 0.991 439 F HN 0.014 nan 8.300 nan 0.000 0.474 440 L N -0.139 121.082 121.223 -0.004 0.000 2.056 440 L HA -0.204 4.146 4.340 0.017 0.000 0.207 440 L C 2.508 179.287 176.870 -0.152 0.000 1.078 440 L CA 1.356 56.109 54.840 -0.145 0.000 0.749 440 L CB -0.814 41.213 42.059 -0.053 0.000 0.901 440 L HN 0.213 nan 8.230 nan 0.000 0.433 441 Q N 0.521 120.276 119.800 -0.075 0.000 2.050 441 Q HA -0.143 4.207 4.340 0.017 0.000 0.202 441 Q C 2.130 178.091 176.000 -0.065 0.000 0.980 441 Q CA 2.064 57.837 55.803 -0.050 0.000 0.840 441 Q CB -0.706 28.024 28.738 -0.013 0.000 0.898 441 Q HN 0.403 nan 8.270 nan 0.000 0.424 442 G N -1.023 107.724 108.800 -0.088 0.000 2.440 442 G HA2 -0.307 3.663 3.960 0.017 0.000 0.218 442 G HA3 -0.307 3.663 3.960 0.017 0.000 0.218 442 G C 1.313 176.124 174.900 -0.149 0.000 1.154 442 G CA 0.912 45.954 45.100 -0.096 0.000 0.767 442 G HN 0.471 nan 8.290 nan 0.000 0.552 443 Y N 1.717 121.777 120.300 -0.399 0.000 2.133 443 Y HA 0.027 4.587 4.550 0.016 0.000 0.287 443 Y C 3.051 178.811 175.900 -0.234 0.000 1.134 443 Y CA 1.537 59.396 58.100 -0.401 0.000 1.133 443 Y CB -0.328 37.751 38.460 -0.636 0.000 0.987 443 Y HN 0.254 nan 8.280 nan 0.000 0.502 444 A N 0.141 122.914 122.820 -0.078 0.000 1.892 444 A HA -0.252 4.078 4.320 0.017 0.000 0.218 444 A C 1.923 179.562 177.584 0.092 0.000 1.188 444 A CA 2.218 54.236 52.037 -0.033 0.000 0.631 444 A CB -0.960 18.003 19.000 -0.062 0.000 0.822 444 A HN 0.532 nan 8.150 nan 0.000 0.447 445 D N -0.781 119.626 120.400 0.013 0.000 2.104 445 D HA -0.167 4.483 4.640 0.017 0.000 0.194 445 D C 1.904 178.196 176.300 -0.013 0.000 0.994 445 D CA 1.557 55.565 54.000 0.013 0.000 0.830 445 D CB -0.403 40.391 40.800 -0.009 0.000 0.959 445 D HN 0.741 nan 8.370 nan 0.000 0.452 446 E N 0.187 120.337 120.200 -0.084 0.000 2.051 446 E HA -0.136 4.224 4.350 0.017 0.000 0.192 446 E C 2.308 178.860 176.600 -0.080 0.000 0.991 446 E CA 0.541 56.874 56.400 -0.112 0.000 0.799 446 E CB -0.073 29.498 29.700 -0.214 0.000 0.748 446 E HN 0.212 nan 8.360 nan 0.000 0.449 447 L N 0.494 121.668 121.223 -0.082 0.000 2.017 447 L HA -0.224 4.125 4.340 0.017 0.000 0.208 447 L C 2.842 179.771 176.870 0.097 0.000 1.073 447 L CA 1.316 56.183 54.840 0.046 0.000 0.745 447 L CB -0.498 41.690 42.059 0.215 0.000 0.894 447 L HN 0.226 nan 8.230 nan 0.000 0.432 448 Q N -0.060 119.811 119.800 0.118 0.000 2.061 448 Q HA -0.255 4.095 4.340 0.017 0.000 0.204 448 Q C 2.202 178.209 176.000 0.012 0.000 0.984 448 Q CA 1.895 57.728 55.803 0.049 0.000 0.846 448 Q CB -0.322 28.451 28.738 0.059 0.000 0.902 448 Q HN 0.292 nan 8.270 nan 0.000 0.421 449 M N -0.444 119.160 119.600 0.007 0.000 2.080 449 M HA -0.178 4.312 4.480 0.017 0.000 0.260 449 M C 1.869 178.160 176.300 -0.015 0.000 1.068 449 M CA 1.664 56.955 55.300 -0.014 0.000 1.109 449 M CB -0.537 32.051 32.600 -0.019 0.000 1.342 449 M HN 0.403 nan 8.290 nan 0.000 0.405 450 L N -0.933 120.306 121.223 0.027 0.000 2.093 450 L HA -0.170 4.180 4.340 0.017 0.000 0.208 450 L C 2.477 179.423 176.870 0.128 0.000 1.085 450 L CA 0.609 55.514 54.840 0.107 0.000 0.755 450 L CB -0.700 41.458 42.059 0.165 0.000 0.904 450 L HN 0.165 nan 8.230 nan 0.000 0.435 451 V N -0.471 119.486 119.914 0.071 0.000 2.626 451 V HA -0.263 3.867 4.120 0.017 0.000 0.252 451 V C 2.335 178.438 176.094 0.016 0.000 1.067 451 V CA 1.643 63.974 62.300 0.052 0.000 1.081 451 V CB -0.032 31.796 31.823 0.009 0.000 0.686 451 V HN 0.526 nan 8.190 nan 0.000 0.468 452 Q N -0.886 118.903 119.800 -0.018 0.000 2.062 452 Q HA -0.228 4.122 4.340 0.017 0.000 0.196 452 Q C 2.265 178.215 176.000 -0.084 0.000 0.967 452 Q CA 1.746 57.522 55.803 -0.046 0.000 0.832 452 Q CB -0.197 28.511 28.738 -0.051 0.000 0.899 452 Q HN 0.696 nan 8.270 nan 0.000 0.442 453 Q N 0.068 119.779 119.800 -0.149 0.000 2.061 453 Q HA -0.190 4.160 4.340 0.017 0.000 0.204 453 Q C 0.407 176.151 176.000 -0.426 0.000 0.984 453 Q CA 1.437 57.031 55.803 -0.347 0.000 0.846 453 Q CB 0.119 28.544 28.738 -0.522 0.000 0.902 453 Q HN 0.406 nan 8.270 nan 0.000 0.421 454 Y N -0.768 119.525 120.300 -0.011 0.000 2.683 454 Y HA 0.384 4.944 4.550 0.017 0.000 0.297 454 Y C 1.352 177.246 175.900 -0.011 0.000 1.147 454 Y CA -0.019 58.075 58.100 -0.009 0.000 1.274 454 Y CB -0.177 38.280 38.460 -0.005 0.000 1.143 454 Y HN 0.216 nan 8.280 nan 0.000 0.527 455 A N -0.096 122.763 122.820 0.065 0.000 1.948 455 A HA -0.214 4.116 4.320 0.017 0.000 0.220 455 A C 1.754 179.362 177.584 0.039 0.000 1.177 455 A CA 2.275 54.333 52.037 0.035 0.000 0.636 455 A CB -0.271 18.727 19.000 -0.002 0.000 0.815 455 A HN 0.330 nan 8.150 nan 0.000 0.449 456 D N -0.373 120.055 120.400 0.046 0.000 2.340 456 D HA 0.014 4.664 4.640 0.017 0.000 0.220 456 D C -0.117 176.214 176.300 0.053 0.000 1.039 456 D CA 0.331 54.355 54.000 0.039 0.000 0.866 456 D CB 0.042 40.859 40.800 0.028 0.000 0.913 456 D HN 0.370 nan 8.370 nan 0.000 0.523 457 D N 0.832 121.282 120.400 0.083 0.000 2.467 457 D HA 0.091 4.741 4.640 0.017 0.000 0.220 457 D C 0.835 177.159 176.300 0.040 0.000 1.103 457 D CA -0.289 53.751 54.000 0.065 0.000 0.886 457 D CB 0.866 41.720 40.800 0.090 0.000 1.025 457 D HN -0.188 nan 8.370 nan 0.000 0.514 458 K N 1.882 122.296 120.400 0.022 0.000 2.097 458 K HA -0.138 4.192 4.320 0.017 0.000 0.206 458 K C 1.483 178.088 176.600 0.008 0.000 1.049 458 K CA 1.161 57.457 56.287 0.014 0.000 0.933 458 K CB 0.380 32.886 32.500 0.009 0.000 0.717 458 K HN 0.293 nan 8.250 nan 0.000 0.442 459 E N 0.771 120.971 120.200 -0.000 0.000 2.072 459 E HA -0.114 4.246 4.350 0.017 0.000 0.191 459 E C 1.639 178.230 176.600 -0.015 0.000 0.985 459 E CA 1.222 57.617 56.400 -0.008 0.000 0.801 459 E CB 0.097 29.788 29.700 -0.016 0.000 0.750 459 E HN 0.167 nan 8.360 nan 0.000 0.452 460 K N 0.069 120.450 120.400 -0.033 0.000 2.057 460 K HA -0.093 4.237 4.320 0.017 0.000 0.207 460 K C 2.096 178.699 176.600 0.004 0.000 1.049 460 K CA 1.128 57.382 56.287 -0.054 0.000 0.931 460 K CB -0.173 32.239 32.500 -0.146 0.000 0.714 460 K HN -0.017 nan 8.250 nan 0.000 0.440 461 V N 1.517 121.448 119.914 0.028 0.000 2.287 461 V HA -0.309 3.821 4.120 0.017 0.000 0.248 461 V C 2.371 178.481 176.094 0.027 0.000 1.053 461 V CA 2.177 64.497 62.300 0.034 0.000 1.027 461 V CB -0.743 31.097 31.823 0.028 0.000 0.646 461 V HN 0.389 nan 8.190 nan 0.000 0.447 462 A N -0.401 122.431 122.820 0.021 0.000 1.902 462 A HA -0.164 4.166 4.320 0.017 0.000 0.217 462 A C 2.213 179.820 177.584 0.038 0.000 1.181 462 A CA 1.866 53.919 52.037 0.025 0.000 0.623 462 A CB -0.556 18.456 19.000 0.019 0.000 0.818 462 A HN 0.512 nan 8.150 nan 0.000 0.443 463 L N -0.774 120.469 121.223 0.033 0.000 2.046 463 L HA -0.193 4.157 4.340 0.017 0.000 0.208 463 L C 2.547 179.458 176.870 0.068 0.000 1.077 463 L CA 1.124 55.990 54.840 0.045 0.000 0.747 463 L CB -0.553 41.522 42.059 0.026 0.000 0.896 463 L HN 0.365 nan 8.230 nan 0.000 0.432 464 L N -0.476 120.786 121.223 0.065 0.000 2.083 464 L HA -0.215 4.135 4.340 0.017 0.000 0.209 464 L C 2.605 179.559 176.870 0.140 0.000 1.083 464 L CA 1.344 56.242 54.840 0.096 0.000 0.752 464 L CB -0.443 41.666 42.059 0.083 0.000 0.899 464 L HN 0.189 nan 8.230 nan 0.000 0.433 465 K N -0.040 120.420 120.400 0.101 0.000 2.097 465 K HA -0.130 4.200 4.320 0.017 0.000 0.206 465 K C 2.269 178.969 176.600 0.167 0.000 1.049 465 K CA 1.249 57.604 56.287 0.113 0.000 0.933 465 K CB -0.270 32.259 32.500 0.048 0.000 0.717 465 K HN 0.289 nan 8.250 nan 0.000 0.442 466 A N 1.489 124.388 122.820 0.132 0.000 1.883 466 A HA -0.159 4.171 4.320 0.017 0.000 0.217 466 A C 2.133 179.825 177.584 0.180 0.000 1.186 466 A CA 1.349 53.466 52.037 0.134 0.000 0.624 466 A CB -0.687 18.367 19.000 0.090 0.000 0.822 466 A HN 0.157 nan 8.150 nan 0.000 0.444 467 L N -1.872 119.461 121.223 0.185 0.000 2.046 467 L HA -0.207 4.143 4.340 0.017 0.000 0.208 467 L C 2.637 179.682 176.870 0.291 0.000 1.077 467 L CA 1.389 56.364 54.840 0.225 0.000 0.747 467 L CB -0.480 41.692 42.059 0.190 0.000 0.896 467 L HN 0.748 nan 8.230 nan 0.000 0.432 468 W N 0.852 122.221 121.300 0.114 0.000 2.355 468 W HA -0.232 4.438 4.660 0.016 0.000 0.309 468 W C 2.547 179.105 176.519 0.065 0.000 1.206 468 W CA 1.766 59.164 57.345 0.089 0.000 1.284 468 W CB -0.289 29.198 29.460 0.045 0.000 1.145 468 W HN 0.290 nan 8.180 nan 0.000 0.502 469 Q N -0.013 119.991 119.800 0.341 0.000 2.061 469 Q HA -0.290 4.060 4.340 0.017 0.000 0.204 469 Q C 2.179 178.247 176.000 0.113 0.000 0.984 469 Q CA 2.015 57.949 55.803 0.218 0.000 0.846 469 Q CB -1.306 27.546 28.738 0.190 0.000 0.902 469 Q HN 0.443 nan 8.270 nan 0.000 0.421 470 Y N 0.413 120.714 120.300 0.000 0.000 2.163 470 Y HA -0.152 4.408 4.550 0.017 0.000 0.288 470 Y C 2.203 178.005 175.900 -0.164 0.000 1.136 470 Y CA 1.821 59.882 58.100 -0.065 0.000 1.147 470 Y CB -0.537 37.889 38.460 -0.057 0.000 0.987 470 Y HN 0.188 nan 8.280 nan 0.000 0.509 471 A N 0.004 122.719 122.820 -0.175 0.000 1.902 471 A HA -0.206 4.124 4.320 0.017 0.000 0.217 471 A C 1.913 179.198 177.584 -0.499 0.000 1.181 471 A CA 2.035 53.810 52.037 -0.436 0.000 0.623 471 A CB -0.958 17.795 19.000 -0.411 0.000 0.818 471 A HN 0.505 nan 8.150 nan 0.000 0.443 472 D N -0.643 119.507 120.400 -0.416 0.000 2.133 472 D HA -0.181 4.469 4.640 0.017 0.000 0.195 472 D C 1.935 178.080 176.300 -0.259 0.000 0.997 472 D CA 1.557 55.371 54.000 -0.309 0.000 0.840 472 D CB -0.236 40.487 40.800 -0.129 0.000 0.947 472 D HN 0.704 nan 8.370 nan 0.000 0.452 473 E N -0.324 119.718 120.200 -0.263 0.000 2.028 473 E HA -0.124 4.236 4.350 0.017 0.000 0.191 473 E C 0.817 177.212 176.600 -0.341 0.000 0.988 473 E CA 0.517 56.763 56.400 -0.256 0.000 0.799 473 E CB 0.192 29.750 29.700 -0.236 0.000 0.755 473 E HN 0.090 nan 8.360 nan 0.000 0.447 474 I N 0.000 120.255 120.570 -0.525 0.000 2.984 474 I HA 0.000 4.180 4.170 0.017 0.000 0.288 474 I CA 0.000 60.971 61.300 -0.548 0.000 1.566 474 I CB 0.000 37.566 38.000 -0.723 0.000 1.214 474 I HN 0.000 nan 8.210 nan 0.000 0.494