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 1q51_1_L DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDQ XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.595 175.510 0.142 0.000 1.280 18 N CA 0.000 53.237 53.050 0.311 0.000 0.885 18 N CB 0.000 38.709 38.487 0.370 0.000 1.341 19 P HA 0.032 nan 4.420 nan 0.000 0.220 19 P C 0.272 177.648 177.300 0.127 0.000 1.148 19 P CA 0.598 63.666 63.100 -0.054 0.000 0.803 19 P CB 0.012 31.576 31.700 -0.227 0.000 0.782 20 F N 1.697 121.682 119.950 0.058 0.000 2.471 20 F HA 0.210 4.737 4.527 0.000 0.000 0.365 20 F C 0.170 176.042 175.800 0.122 0.000 1.095 20 F CA -1.205 56.849 58.000 0.089 0.000 1.174 20 F CB -0.044 38.989 39.000 0.055 0.000 1.105 20 F HN -0.253 nan 8.300 nan 0.000 0.535 21 D N 5.515 125.686 120.400 -0.381 0.000 2.467 21 D HA 0.349 4.989 4.640 0.000 0.000 0.220 21 D C 0.880 176.761 176.300 -0.698 0.000 1.103 21 D CA 0.073 53.834 54.000 -0.399 0.000 0.886 21 D CB 1.215 41.922 40.800 -0.155 0.000 1.025 21 D HN 0.651 nan 8.370 nan 0.000 0.514 22 A N 4.822 127.138 122.820 -0.841 0.000 1.986 22 A HA -0.242 4.079 4.320 0.000 0.000 0.220 22 A C 1.876 179.322 177.584 -0.229 0.000 1.171 22 A CA 1.335 53.038 52.037 -0.556 0.000 0.640 22 A CB -0.383 18.536 19.000 -0.136 0.000 0.811 22 A HN 0.667 nan 8.150 nan 0.000 0.451 23 K N -0.204 120.073 120.400 -0.205 0.000 2.362 23 K HA 0.063 4.383 4.320 0.000 0.000 0.200 23 K C 1.773 178.224 176.600 -0.249 0.000 1.046 23 K CA 1.047 57.235 56.287 -0.165 0.000 0.952 23 K CB -0.334 32.085 32.500 -0.134 0.000 0.753 23 K HN 0.394 nan 8.250 nan 0.000 0.466 24 A N 0.611 123.213 122.820 -0.363 0.000 2.178 24 A HA 0.050 4.371 4.320 0.000 0.000 0.211 24 A C -0.158 176.893 177.584 -0.888 0.000 1.157 24 A CA -0.029 51.599 52.037 -0.682 0.000 0.780 24 A CB -0.194 18.383 19.000 -0.705 0.000 0.828 24 A HN 0.336 nan 8.150 nan 0.000 0.476 25 W N -0.867 120.303 121.300 -0.215 0.000 2.819 25 W HA 0.692 5.352 4.660 0.000 0.000 0.337 25 W C 0.018 176.543 176.519 0.011 0.000 1.077 25 W CA -0.792 56.498 57.345 -0.090 0.000 1.226 25 W CB 1.192 30.583 29.460 -0.115 0.000 1.419 25 W HN -0.203 nan 8.180 nan 0.000 0.502 26 R N 2.074 122.792 120.500 0.364 0.000 2.670 26 R HA 0.513 4.853 4.340 0.000 0.000 0.289 26 R C -0.574 175.922 176.300 0.328 0.000 0.965 26 R CA -1.292 54.976 56.100 0.280 0.000 0.899 26 R CB 1.855 32.229 30.300 0.125 0.000 1.173 26 R HN 0.577 nan 8.270 nan 0.000 0.456 27 L N 1.818 123.182 121.223 0.234 0.000 2.506 27 L HA 0.084 4.424 4.340 0.000 0.000 0.281 27 L C 0.231 177.070 176.870 -0.052 0.000 1.228 27 L CA -0.039 54.806 54.840 0.008 0.000 0.850 27 L CB 0.367 42.426 42.059 0.001 0.000 1.110 27 L HN 0.150 nan 8.230 nan 0.000 0.496 28 V N 1.546 121.342 119.914 -0.198 0.000 2.509 28 V HA 0.080 4.200 4.120 0.000 0.000 0.284 28 V C -0.166 175.936 176.094 0.013 0.000 1.047 28 V CA -0.677 61.502 62.300 -0.202 0.000 0.952 28 V CB 1.414 32.812 31.823 -0.708 0.000 0.988 28 V HN 0.643 nan 8.190 nan 0.000 0.469 29 D N 3.247 123.671 120.400 0.041 0.000 2.458 29 D HA 0.437 5.077 4.640 0.000 0.000 0.243 29 D C 1.026 177.344 176.300 0.030 0.000 1.146 29 D CA 1.953 55.979 54.000 0.044 0.000 0.877 29 D CB 0.854 41.676 40.800 0.037 0.000 1.176 29 D HN 0.988 nan 8.370 nan 0.000 0.461 30 G N 1.588 110.348 108.800 -0.067 0.000 2.159 30 G HA2 -0.272 3.689 3.960 0.000 0.000 0.227 30 G HA3 -0.272 3.689 3.960 0.000 0.000 0.227 30 G C 0.395 174.964 174.900 -0.551 0.000 0.986 30 G CA -0.464 44.457 45.100 -0.298 0.000 0.651 30 G HN 0.448 nan 8.290 nan 0.000 0.523 31 F N 1.108 121.025 119.950 -0.056 0.000 2.835 31 F HA 0.304 4.832 4.527 0.001 0.000 0.342 31 F C 1.204 176.987 175.800 -0.028 0.000 1.202 31 F CA -0.446 57.534 58.000 -0.032 0.000 1.240 31 F CB 0.692 39.693 39.000 0.003 0.000 1.005 31 F HN 0.045 nan 8.300 nan 0.000 0.507 32 D N 0.496 120.930 120.400 0.057 0.000 2.312 32 D HA -0.120 4.520 4.640 0.000 0.000 0.211 32 D C 1.284 177.609 176.300 0.042 0.000 0.964 32 D CA 1.051 55.076 54.000 0.042 0.000 0.877 32 D CB -0.005 40.805 40.800 0.017 0.000 0.924 32 D HN 0.450 nan 8.370 nan 0.000 0.515 33 D N 0.445 120.870 120.400 0.042 0.000 2.363 33 D HA -0.067 4.573 4.640 0.000 0.000 0.226 33 D C 0.928 177.286 176.300 0.097 0.000 1.020 33 D CA -0.035 53.997 54.000 0.054 0.000 0.892 33 D CB -0.446 40.375 40.800 0.034 0.000 0.900 33 D HN 0.180 nan 8.370 nan 0.000 0.531 34 L N 1.365 122.655 121.223 0.111 0.000 2.462 34 L HA 0.126 4.466 4.340 0.000 0.000 0.272 34 L C 1.731 178.656 176.870 0.092 0.000 1.166 34 L CA 0.267 55.171 54.840 0.107 0.000 0.880 34 L CB 0.938 43.048 42.059 0.084 0.000 1.142 34 L HN 0.105 nan 8.230 nan 0.000 0.473 35 T N -3.162 111.475 114.554 0.139 0.000 3.038 35 T HA 0.061 4.411 4.350 0.000 0.000 0.244 35 T C 0.883 175.637 174.700 0.089 0.000 1.016 35 T CA 0.055 62.229 62.100 0.122 0.000 1.098 35 T CB 0.219 69.183 68.868 0.161 0.000 0.954 35 T HN 0.463 nan 8.240 nan 0.000 0.469 36 D N 0.496 120.946 120.400 0.083 0.000 2.407 36 D HA 0.365 5.005 4.640 0.000 0.000 0.208 36 D C -0.101 176.209 176.300 0.016 0.000 1.083 36 D CA 0.039 54.077 54.000 0.064 0.000 0.844 36 D CB 0.673 41.522 40.800 0.080 0.000 0.967 36 D HN 0.351 nan 8.370 nan 0.000 0.506 37 I N 0.568 121.111 120.570 -0.045 0.000 2.722 37 I HA 0.217 4.387 4.170 0.000 0.000 0.295 37 I C -0.062 175.983 176.117 -0.119 0.000 1.161 37 I CA -0.675 60.548 61.300 -0.128 0.000 1.032 37 I CB 1.971 39.843 38.000 -0.213 0.000 1.244 37 I HN -0.212 nan 8.210 nan 0.000 0.421 38 T N 1.894 116.358 114.554 -0.150 0.000 2.912 38 T HA 0.665 5.015 4.350 0.000 0.000 0.288 38 T C -1.267 173.339 174.700 -0.157 0.000 1.030 38 T CA -0.646 61.361 62.100 -0.156 0.000 1.020 38 T CB 2.417 71.205 68.868 -0.133 0.000 1.056 38 T HN 0.382 nan 8.240 nan 0.000 0.480 39 Y N 1.733 121.766 120.300 -0.444 0.000 2.315 39 Y HA 0.494 5.044 4.550 0.000 0.000 0.324 39 Y C -1.431 174.182 175.900 -0.478 0.000 1.062 39 Y CA -1.577 56.270 58.100 -0.422 0.000 1.159 39 Y CB 0.848 39.003 38.460 -0.508 0.000 1.145 39 Y HN 0.981 nan 8.280 nan 0.000 0.442 40 H N 2.897 121.946 119.070 -0.035 0.000 2.690 40 H HA 0.700 5.256 4.556 0.001 0.000 0.368 40 H C -0.873 174.523 175.328 0.113 0.000 1.150 40 H CA -1.054 54.992 56.048 -0.003 0.000 1.174 40 H CB 1.786 31.590 29.762 0.071 0.000 1.684 40 H HN 0.464 nan 8.280 nan 0.000 0.538 41 R N 0.954 121.644 120.500 0.316 0.000 2.532 41 R HA 0.228 4.568 4.340 0.000 0.000 0.295 41 R C -0.821 175.773 176.300 0.491 0.000 0.968 41 R CA -0.592 55.717 56.100 0.348 0.000 0.916 41 R CB 0.514 30.889 30.300 0.124 0.000 1.124 41 R HN 0.737 nan 8.270 nan 0.000 0.463 42 H N 3.367 122.580 119.070 0.238 0.000 2.707 42 H HA 0.035 4.591 4.556 0.000 0.000 0.359 42 H C 1.043 176.292 175.328 -0.131 0.000 1.113 42 H CA 0.718 56.621 56.048 -0.241 0.000 1.422 42 H CB 1.341 30.846 29.762 -0.428 0.000 1.443 42 H HN 0.552 nan 8.280 nan 0.000 0.591 43 V N 1.220 120.711 119.914 -0.704 0.000 2.594 43 V HA -0.138 3.982 4.120 0.000 0.000 0.253 43 V C 0.762 176.741 176.094 -0.193 0.000 1.069 43 V CA 1.978 64.052 62.300 -0.377 0.000 1.082 43 V CB -0.041 31.543 31.823 -0.398 0.000 0.680 43 V HN 0.693 nan 8.190 nan 0.000 0.469 44 D N -1.165 119.184 120.400 -0.085 0.000 2.602 44 D HA 0.155 4.795 4.640 0.000 0.000 0.284 44 D C 0.057 176.440 176.300 0.139 0.000 1.065 44 D CA 0.208 54.248 54.000 0.068 0.000 0.923 44 D CB 0.197 41.034 40.800 0.063 0.000 1.373 44 D HN 0.453 nan 8.370 nan 0.000 0.492 45 D N 0.740 121.316 120.400 0.294 0.000 2.312 45 D HA 0.379 5.020 4.640 0.000 0.000 0.248 45 D C 0.269 176.604 176.300 0.058 0.000 1.086 45 D CA -0.290 53.737 54.000 0.044 0.000 0.948 45 D CB 1.153 41.799 40.800 -0.258 0.000 1.162 45 D HN -0.079 nan 8.370 nan 0.000 0.446 46 A N 1.291 124.129 122.820 0.029 0.000 2.958 46 A HA 0.337 4.657 4.320 0.000 0.000 0.247 46 A C -0.086 177.542 177.584 0.073 0.000 1.679 46 A CA 0.063 52.131 52.037 0.051 0.000 1.345 46 A CB -0.718 18.301 19.000 0.031 0.000 1.013 46 A HN 0.340 nan 8.150 nan 0.000 0.641 47 T N -0.094 114.532 114.554 0.120 0.000 2.933 47 T HA 0.545 4.895 4.350 0.000 0.000 0.305 47 T C -0.333 174.583 174.700 0.360 0.000 1.092 47 T CA -0.351 61.860 62.100 0.184 0.000 1.008 47 T CB 1.738 70.676 68.868 0.117 0.000 1.102 47 T HN 0.705 nan 8.240 nan 0.000 0.469 48 V N 0.549 120.675 119.914 0.353 0.000 2.919 48 V HA 0.810 4.930 4.120 0.000 0.000 0.316 48 V C -0.451 175.789 176.094 0.244 0.000 1.077 48 V CA -1.300 61.237 62.300 0.396 0.000 0.977 48 V CB 2.050 34.080 31.823 0.345 0.000 1.039 48 V HN 0.876 nan 8.190 nan 0.000 0.441 49 R N 1.645 122.148 120.500 0.005 0.000 2.409 49 R HA 0.758 5.098 4.340 0.000 0.000 0.313 49 R C -2.059 174.169 176.300 -0.119 0.000 0.953 49 R CA -0.409 55.505 56.100 -0.310 0.000 0.849 49 R CB 1.963 31.552 30.300 -1.185 0.000 1.171 49 R HN 0.748 nan 8.270 nan 0.000 0.458 50 V N 3.460 123.291 119.914 -0.138 0.000 2.444 50 V HA 0.734 4.855 4.120 0.000 0.000 0.294 50 V C -0.579 175.373 176.094 -0.237 0.000 1.022 50 V CA -0.617 61.556 62.300 -0.211 0.000 0.850 50 V CB 1.483 33.132 31.823 -0.290 0.000 0.992 50 V HN 0.908 nan 8.190 nan 0.000 0.426 51 A N 4.409 127.069 122.820 -0.267 0.000 2.455 51 A HA 0.847 5.167 4.320 0.000 0.000 0.300 51 A C -0.901 176.521 177.584 -0.270 0.000 1.040 51 A CA -0.560 51.346 52.037 -0.217 0.000 0.697 51 A CB 0.915 19.845 19.000 -0.117 0.000 1.265 51 A HN 0.591 nan 8.150 nan 0.000 0.407 52 F N 1.557 121.478 119.950 -0.047 0.000 2.572 52 F HA 0.156 4.683 4.527 0.000 0.000 0.370 52 F C 1.291 177.053 175.800 -0.062 0.000 1.103 52 F CA 0.809 58.764 58.000 -0.076 0.000 1.286 52 F CB 0.709 39.637 39.000 -0.120 0.000 1.105 52 F HN 0.675 nan 8.300 nan 0.000 0.583 53 N N 2.654 121.423 118.700 0.115 0.000 2.553 53 N HA 0.221 4.961 4.740 0.000 0.000 0.298 53 N C -0.881 174.651 175.510 0.036 0.000 1.596 53 N CA -0.273 52.799 53.050 0.037 0.000 0.910 53 N CB 0.160 38.642 38.487 -0.009 0.000 1.336 53 N HN 0.454 nan 8.380 nan 0.000 0.497 54 R N 0.383 120.909 120.500 0.043 0.000 2.782 54 R HA 0.271 4.611 4.340 0.000 0.000 0.293 54 R C -1.896 174.384 176.300 -0.034 0.000 1.333 54 R CA -1.197 54.903 56.100 0.001 0.000 1.479 54 R CB 1.088 31.390 30.300 0.003 0.000 1.306 54 R HN 0.148 nan 8.270 nan 0.000 0.654 55 P HA -0.152 nan 4.420 nan 0.000 0.222 55 P C 0.171 177.413 177.300 -0.096 0.000 1.147 55 P CA 1.175 64.232 63.100 -0.072 0.000 0.790 55 P CB 0.484 32.124 31.700 -0.100 0.000 0.780 56 E N 0.564 120.713 120.200 -0.085 0.000 2.153 56 E HA -0.104 4.246 4.350 0.000 0.000 0.194 56 E C 1.544 178.087 176.600 -0.095 0.000 0.988 56 E CA 1.090 57.438 56.400 -0.088 0.000 0.811 56 E CB -1.223 28.434 29.700 -0.071 0.000 0.746 56 E HN 0.300 nan 8.360 nan 0.000 0.466 57 V N -2.337 117.518 119.914 -0.098 0.000 2.933 57 V HA 0.451 4.571 4.120 0.000 0.000 0.374 57 V C 0.183 176.187 176.094 -0.149 0.000 1.321 57 V CA -0.625 61.602 62.300 -0.121 0.000 1.290 57 V CB -0.614 31.140 31.823 -0.114 0.000 1.346 57 V HN 0.127 nan 8.190 nan 0.000 0.560 58 R N 1.623 122.043 120.500 -0.133 0.000 3.641 58 R HA -0.218 4.122 4.340 0.000 0.000 0.286 58 R C 0.672 176.878 176.300 -0.157 0.000 1.153 58 R CA 0.904 56.926 56.100 -0.130 0.000 0.775 58 R CB -2.248 27.938 30.300 -0.189 0.000 1.215 58 R HN 0.807 nan 8.270 nan 0.000 0.474 59 N N -2.967 115.645 118.700 -0.146 0.000 2.725 59 N HA -0.221 4.519 4.740 0.000 0.000 0.249 59 N C -0.245 175.041 175.510 -0.373 0.000 1.103 59 N CA 1.331 54.264 53.050 -0.195 0.000 0.707 59 N CB -1.145 37.241 38.487 -0.168 0.000 1.043 59 N HN 0.608 nan 8.380 nan 0.000 0.553 60 A N 0.381 123.016 122.820 -0.307 0.000 2.462 60 A HA 0.403 4.723 4.320 0.000 0.000 0.243 60 A C 0.426 177.832 177.584 -0.297 0.000 1.076 60 A CA -0.142 51.654 52.037 -0.401 0.000 0.773 60 A CB -0.096 18.700 19.000 -0.340 0.000 1.010 60 A HN 0.319 nan 8.150 nan 0.000 0.493 61 F N 1.337 121.146 119.950 -0.235 0.000 2.410 61 F HA 0.674 5.202 4.527 0.000 0.000 0.349 61 F C 0.512 176.276 175.800 -0.060 0.000 1.117 61 F CA -1.192 56.740 58.000 -0.114 0.000 1.104 61 F CB 0.804 39.761 39.000 -0.072 0.000 1.122 61 F HN 0.751 nan 8.300 nan 0.000 0.483 62 R N 3.191 123.784 120.500 0.155 0.000 2.607 62 R HA 0.583 4.923 4.340 0.000 0.000 0.261 62 R C -2.396 174.017 176.300 0.188 0.000 1.051 62 R CA -1.696 54.480 56.100 0.126 0.000 1.110 62 R CB 0.118 30.465 30.300 0.080 0.000 1.158 62 R HN 0.280 nan 8.270 nan 0.000 0.543 63 P HA -0.234 nan 4.420 nan 0.000 0.216 63 P C 0.931 178.309 177.300 0.130 0.000 1.154 63 P CA 1.652 64.841 63.100 0.149 0.000 0.865 63 P CB -0.149 31.631 31.700 0.135 0.000 0.789 64 H N -0.695 118.411 119.070 0.060 0.000 2.387 64 H HA -0.104 4.453 4.556 0.000 0.000 0.299 64 H C 1.491 176.840 175.328 0.034 0.000 1.099 64 H CA 2.348 58.422 56.048 0.043 0.000 1.315 64 H CB -0.841 28.943 29.762 0.037 0.000 1.380 64 H HN 0.002 nan 8.280 nan 0.000 0.513 65 T N -0.198 114.329 114.554 -0.045 0.000 2.708 65 T HA -0.142 4.208 4.350 0.000 0.000 0.266 65 T C 2.257 176.884 174.700 -0.122 0.000 1.037 65 T CA 1.595 63.662 62.100 -0.055 0.000 1.146 65 T CB -0.618 68.353 68.868 0.172 0.000 0.865 65 T HN 0.195 nan 8.240 nan 0.000 0.435 66 V N 2.362 122.201 119.914 -0.126 0.000 2.343 66 V HA -0.191 3.929 4.120 0.000 0.000 0.247 66 V C 2.413 178.237 176.094 -0.449 0.000 1.051 66 V CA 1.705 63.814 62.300 -0.319 0.000 1.036 66 V CB -0.740 30.860 31.823 -0.372 0.000 0.654 66 V HN 0.372 nan 8.190 nan 0.000 0.451 67 D N 0.269 120.451 120.400 -0.364 0.000 2.106 67 D HA -0.197 4.444 4.640 0.000 0.000 0.191 67 D C 2.254 178.475 176.300 -0.132 0.000 0.997 67 D CA 1.733 55.617 54.000 -0.194 0.000 0.834 67 D CB -0.230 40.548 40.800 -0.037 0.000 0.956 67 D HN 0.585 nan 8.370 nan 0.000 0.448 68 E N -0.111 119.949 120.200 -0.234 0.000 2.077 68 E HA -0.151 4.199 4.350 0.000 0.000 0.193 68 E C 2.135 178.624 176.600 -0.184 0.000 0.989 68 E CA 0.247 56.534 56.400 -0.189 0.000 0.800 68 E CB -0.109 29.427 29.700 -0.273 0.000 0.746 68 E HN 0.089 nan 8.360 nan 0.000 0.452 69 L N 0.510 121.598 121.223 -0.226 0.000 2.012 69 L HA -0.217 4.123 4.340 0.000 0.000 0.210 69 L C 2.204 178.942 176.870 -0.220 0.000 1.073 69 L CA 1.767 56.442 54.840 -0.276 0.000 0.748 69 L CB -0.845 41.050 42.059 -0.273 0.000 0.891 69 L HN 0.141 nan 8.230 nan 0.000 0.431 70 Y N 0.195 120.343 120.300 -0.254 0.000 2.097 70 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 70 Y C 2.968 178.811 175.900 -0.095 0.000 1.152 70 Y CA 2.370 60.374 58.100 -0.160 0.000 1.136 70 Y CB -0.209 38.186 38.460 -0.109 0.000 0.975 70 Y HN 0.154 nan 8.280 nan 0.000 0.498 71 R N -0.444 120.149 120.500 0.154 0.000 2.096 71 R HA -0.199 4.141 4.340 0.000 0.000 0.240 71 R C 2.106 178.410 176.300 0.006 0.000 1.139 71 R CA 2.067 58.264 56.100 0.162 0.000 0.952 71 R CB -0.665 29.758 30.300 0.205 0.000 0.854 71 R HN 0.345 nan 8.270 nan 0.000 0.436 72 V N 1.158 120.928 119.914 -0.240 0.000 2.307 72 V HA -0.246 3.874 4.120 0.000 0.000 0.245 72 V C 2.357 178.089 176.094 -0.602 0.000 1.045 72 V CA 1.683 63.562 62.300 -0.701 0.000 1.024 72 V CB -0.351 30.904 31.823 -0.947 0.000 0.651 72 V HN 0.334 nan 8.190 nan 0.000 0.449 73 L N -0.165 120.789 121.223 -0.449 0.000 2.083 73 L HA -0.186 4.155 4.340 0.000 0.000 0.209 73 L C 2.369 179.076 176.870 -0.270 0.000 1.083 73 L CA 1.777 56.404 54.840 -0.355 0.000 0.752 73 L CB -0.616 41.239 42.059 -0.340 0.000 0.899 73 L HN 0.375 nan 8.230 nan 0.000 0.433 74 D N -0.808 119.409 120.400 -0.306 0.000 2.117 74 D HA -0.259 4.382 4.640 0.000 0.000 0.197 74 D C 2.157 178.446 176.300 -0.018 0.000 0.987 74 D CA 1.152 55.032 54.000 -0.200 0.000 0.829 74 D CB -0.031 40.648 40.800 -0.202 0.000 0.961 74 D HN 0.290 nan 8.370 nan 0.000 0.460 75 H N -0.048 119.007 119.070 -0.025 0.000 2.319 75 H HA -0.105 4.451 4.556 0.000 0.000 0.299 75 H C 1.790 177.172 175.328 0.089 0.000 1.092 75 H CA 1.821 57.935 56.048 0.110 0.000 1.302 75 H CB -0.077 29.858 29.762 0.290 0.000 1.373 75 H HN 0.184 nan 8.280 nan 0.000 0.497 76 A N 1.558 124.429 122.820 0.085 0.000 1.933 76 A HA -0.178 4.142 4.320 0.000 0.000 0.218 76 A C 2.602 180.177 177.584 -0.016 0.000 1.175 76 A CA 1.480 53.562 52.037 0.075 0.000 0.628 76 A CB -0.724 18.303 19.000 0.045 0.000 0.814 76 A HN 0.486 nan 8.150 nan 0.000 0.444 77 R N -0.638 119.833 120.500 -0.047 0.000 2.105 77 R HA -0.094 4.247 4.340 0.000 0.000 0.239 77 R C 1.626 177.906 176.300 -0.034 0.000 1.135 77 R CA 1.950 58.028 56.100 -0.036 0.000 0.967 77 R CB -0.261 30.013 30.300 -0.042 0.000 0.861 77 R HN 0.543 nan 8.270 nan 0.000 0.442 78 M N 0.271 119.832 119.600 -0.065 0.000 2.495 78 M HA 0.102 4.582 4.480 0.000 0.000 0.237 78 M C -0.039 176.196 176.300 -0.108 0.000 1.131 78 M CA 0.164 55.422 55.300 -0.070 0.000 1.032 78 M CB 0.845 33.411 32.600 -0.057 0.000 1.513 78 M HN -0.089 nan 8.290 nan 0.000 0.488 79 S N 2.373 117.995 115.700 -0.130 0.000 2.411 79 S HA 0.196 4.667 4.470 0.000 0.000 0.304 79 S C -1.724 172.857 174.600 -0.033 0.000 1.098 79 S CA -1.005 57.132 58.200 -0.105 0.000 1.068 79 S CB 0.601 63.748 63.200 -0.089 0.000 1.032 79 S HN 0.094 nan 8.310 nan 0.000 0.511 80 P HA -0.057 nan 4.420 nan 0.000 0.230 80 P C 0.639 177.942 177.300 0.005 0.000 1.158 80 P CA 0.700 63.796 63.100 -0.006 0.000 0.769 80 P CB 0.049 31.747 31.700 -0.004 0.000 0.807 81 D N -1.720 118.688 120.400 0.013 0.000 2.368 81 D HA 0.038 4.678 4.640 0.000 0.000 0.218 81 D C -0.062 176.260 176.300 0.036 0.000 1.112 81 D CA -0.101 53.913 54.000 0.023 0.000 0.834 81 D CB -0.152 40.665 40.800 0.028 0.000 0.953 81 D HN -0.029 nan 8.370 nan 0.000 0.505 82 V N 0.674 120.610 119.914 0.036 0.000 2.417 82 V HA 0.601 4.722 4.120 0.000 0.000 0.291 82 V C 1.191 177.307 176.094 0.037 0.000 1.024 82 V CA -0.356 61.977 62.300 0.055 0.000 0.861 82 V CB 1.689 33.559 31.823 0.079 0.000 0.985 82 V HN 0.246 nan 8.190 nan 0.000 0.436 83 G N 3.590 112.413 108.800 0.039 0.000 2.743 83 G HA2 0.303 4.264 3.960 0.000 0.000 0.206 83 G HA3 0.303 4.264 3.960 0.000 0.000 0.206 83 G C 0.109 175.026 174.900 0.028 0.000 1.115 83 G CA 0.242 45.356 45.100 0.023 0.000 0.782 83 G HN 0.493 nan 8.290 nan 0.000 0.524 84 V N 0.876 120.821 119.914 0.051 0.000 2.760 84 V HA 0.489 4.609 4.120 0.000 0.000 0.309 84 V C -0.857 175.285 176.094 0.079 0.000 1.077 84 V CA -0.758 61.578 62.300 0.059 0.000 0.910 84 V CB 2.371 34.234 31.823 0.068 0.000 1.008 84 V HN -0.082 nan 8.190 nan 0.000 0.424 85 V N 5.554 125.501 119.914 0.054 0.000 2.398 85 V HA 0.460 4.580 4.120 0.000 0.000 0.286 85 V C -0.591 175.525 176.094 0.038 0.000 1.026 85 V CA -0.604 61.724 62.300 0.047 0.000 0.868 85 V CB 1.569 33.390 31.823 -0.004 0.000 0.982 85 V HN 0.542 nan 8.190 nan 0.000 0.443 86 L N 5.906 127.160 121.223 0.051 0.000 2.265 86 L HA 0.517 4.858 4.340 0.000 0.000 0.289 86 L C -0.441 176.409 176.870 -0.032 0.000 1.033 86 L CA -0.115 54.738 54.840 0.022 0.000 0.814 86 L CB 1.171 43.275 42.059 0.076 0.000 1.203 86 L HN 0.552 nan 8.230 nan 0.000 0.423 87 L N 4.014 125.213 121.223 -0.039 0.000 2.305 87 L HA 0.781 5.121 4.340 0.000 0.000 0.284 87 L C -0.016 176.878 176.870 0.040 0.000 1.013 87 L CA 0.570 55.399 54.840 -0.017 0.000 0.819 87 L CB 1.566 43.631 42.059 0.010 0.000 1.227 87 L HN 0.693 nan 8.230 nan 0.000 0.417 88 T N 2.404 117.045 114.554 0.145 0.000 2.647 88 T HA 0.828 5.178 4.350 0.000 0.000 0.295 88 T C -0.888 174.102 174.700 0.484 0.000 1.126 88 T CA -0.153 62.118 62.100 0.285 0.000 1.040 88 T CB 1.277 70.195 68.868 0.083 0.000 1.472 88 T HN 0.791 nan 8.240 nan 0.000 0.500 89 G N 1.457 110.546 108.800 0.482 0.000 2.542 89 G HA2 0.571 4.531 3.960 0.000 0.000 0.311 89 G HA3 0.571 4.531 3.960 0.000 0.000 0.311 89 G C -1.015 174.027 174.900 0.237 0.000 1.298 89 G CA -0.603 44.723 45.100 0.377 0.000 0.973 89 G HN 0.653 nan 8.290 nan 0.000 0.487 90 N N -0.307 118.476 118.700 0.139 0.000 2.483 90 N HA 0.714 5.455 4.740 0.000 0.000 0.269 90 N C 0.509 176.088 175.510 0.116 0.000 1.209 90 N CA 0.471 53.571 53.050 0.084 0.000 0.969 90 N CB 1.853 40.316 38.487 -0.040 0.000 1.173 90 N HN 0.912 nan 8.380 nan 0.000 0.475 91 G N -0.171 108.692 108.800 0.106 0.000 2.489 91 G HA2 0.426 4.386 3.960 0.000 0.000 0.305 91 G HA3 0.426 4.386 3.960 0.000 0.000 0.305 91 G C -3.044 171.596 174.900 -0.434 0.000 1.311 91 G CA -0.533 44.442 45.100 -0.207 0.000 0.813 91 G HN 0.370 nan 8.290 nan 0.000 0.480 92 P HA 0.436 nan 4.420 nan 0.000 0.297 92 P C 0.008 176.970 177.300 -0.564 0.000 1.307 92 P CA -0.343 62.002 63.100 -1.259 0.000 0.773 92 P CB 1.080 31.846 31.700 -1.557 0.000 1.265 93 S N 0.147 115.574 115.700 -0.455 0.000 2.516 93 S HA 0.135 4.605 4.470 0.000 0.000 0.282 93 S C -1.532 172.936 174.600 -0.219 0.000 1.286 93 S CA -0.965 57.079 58.200 -0.259 0.000 1.066 93 S CB -0.550 62.531 63.200 -0.197 0.000 0.884 93 S HN 0.187 nan 8.310 nan 0.000 0.491 94 P HA 0.024 nan 4.420 nan 0.000 0.226 94 P C 1.004 178.245 177.300 -0.098 0.000 1.153 94 P CA 0.665 63.694 63.100 -0.118 0.000 0.777 94 P CB 0.193 31.841 31.700 -0.087 0.000 0.794 95 K N 0.232 120.572 120.400 -0.100 0.000 2.067 95 K HA -0.086 4.234 4.320 0.000 0.000 0.203 95 K C 0.656 177.208 176.600 -0.080 0.000 1.048 95 K CA 1.730 57.969 56.287 -0.081 0.000 0.954 95 K CB 0.095 32.549 32.500 -0.077 0.000 0.737 95 K HN 0.098 nan 8.250 nan 0.000 0.444 96 D N -2.939 117.401 120.400 -0.099 0.000 2.538 96 D HA 0.141 4.781 4.640 0.000 0.000 0.241 96 D C 0.689 176.924 176.300 -0.108 0.000 1.297 96 D CA 0.406 54.356 54.000 -0.084 0.000 0.804 96 D CB 0.663 41.425 40.800 -0.063 0.000 1.122 96 D HN 0.272 nan 8.370 nan 0.000 0.519 97 G N -0.275 108.418 108.800 -0.178 0.000 2.162 97 G HA2 -0.155 3.806 3.960 0.000 0.000 0.260 97 G HA3 -0.155 3.806 3.960 0.000 0.000 0.260 97 G C 0.701 175.370 174.900 -0.386 0.000 0.976 97 G CA 0.053 44.993 45.100 -0.268 0.000 0.655 97 G HN 0.829 nan 8.290 nan 0.000 0.533 98 G N -0.912 107.728 108.800 -0.268 0.000 2.467 98 G HA2 0.425 4.385 3.960 0.000 0.000 0.257 98 G HA3 0.425 4.385 3.960 0.000 0.000 0.257 98 G C -0.142 174.584 174.900 -0.290 0.000 1.227 98 G CA -0.499 44.502 45.100 -0.166 0.000 0.835 98 G HN 0.327 nan 8.290 nan 0.000 0.556 99 W N 0.510 121.765 121.300 -0.075 0.000 2.469 99 W HA 0.600 5.260 4.660 -0.000 0.000 0.320 99 W C 0.194 176.791 176.519 0.130 0.000 1.086 99 W CA -0.301 57.015 57.345 -0.049 0.000 1.211 99 W CB 2.087 31.422 29.460 -0.208 0.000 1.298 99 W HN 0.720 nan 8.180 nan 0.000 0.525 100 A N 3.423 126.460 122.820 0.362 0.000 2.422 100 A HA 0.507 4.827 4.320 0.000 0.000 0.302 100 A C -0.471 177.295 177.584 0.304 0.000 1.041 100 A CA -0.626 51.595 52.037 0.307 0.000 0.708 100 A CB 0.794 19.887 19.000 0.155 0.000 1.257 100 A HN 0.705 nan 8.150 nan 0.000 0.414 101 F N 2.069 122.104 119.950 0.142 0.000 2.094 101 F HA 0.329 4.857 4.527 0.000 0.000 0.291 101 F C 0.634 176.482 175.800 0.080 0.000 1.109 101 F CA 0.551 58.629 58.000 0.130 0.000 1.221 101 F CB 0.004 39.043 39.000 0.065 0.000 1.014 101 F HN 0.853 nan 8.300 nan 0.000 0.473 102 C N 0.880 119.901 119.300 -0.465 0.000 3.259 102 C HA 0.397 4.857 4.460 0.000 0.000 0.431 102 C C 0.567 175.345 174.990 -0.353 0.000 0.967 102 C CA -0.249 58.300 59.018 -0.781 0.000 1.175 102 C CB 0.127 26.947 27.740 -1.533 0.000 1.566 102 C HN 0.592 nan 8.230 nan 0.000 0.615 103 S N 3.726 119.224 115.700 -0.338 0.000 2.572 103 S HA 0.581 5.051 4.470 0.000 0.000 0.228 103 S C 0.956 175.379 174.600 -0.295 0.000 0.963 103 S CA 1.140 59.197 58.200 -0.238 0.000 0.939 103 S CB -0.040 63.006 63.200 -0.256 0.000 0.804 103 S HN 2.750 nan 8.310 nan 0.000 0.480 104 G N 0.510 109.071 108.800 -0.399 0.000 2.545 104 G HA2 0.152 4.113 3.960 0.000 0.000 0.216 104 G HA3 0.152 4.113 3.960 0.000 0.000 0.216 104 G C 0.103 174.226 174.900 -1.295 0.000 1.314 104 G CA -0.559 44.215 45.100 -0.542 0.000 0.906 104 G HN 1.189 nan 8.290 nan 0.000 0.563 105 G N -0.191 107.939 108.800 -1.117 0.000 2.398 105 G HA2 0.438 4.398 3.960 0.000 0.000 0.246 105 G HA3 0.438 4.398 3.960 0.000 0.000 0.246 105 G C 0.051 174.611 174.900 -0.565 0.000 1.289 105 G CA 0.794 45.285 45.100 -1.015 0.000 0.869 105 G HN 0.739 nan 8.290 nan 0.000 0.543 106 D N 1.164 121.299 120.400 -0.440 0.000 2.412 106 D HA 0.079 4.719 4.640 0.000 0.000 0.257 106 D C 0.552 176.752 176.300 -0.167 0.000 1.217 106 D CA 0.547 54.398 54.000 -0.248 0.000 0.897 106 D CB 0.794 41.503 40.800 -0.151 0.000 1.132 106 D HN 0.390 nan 8.370 nan 0.000 0.493 135 H N -0.311 118.753 119.070 -0.010 0.000 2.422 135 H HA -0.178 4.379 4.556 0.001 0.000 0.298 135 H C 1.969 177.267 175.328 -0.050 0.000 1.098 135 H CA 1.940 57.961 56.048 -0.045 0.000 1.315 135 H CB 0.429 30.160 29.762 -0.050 0.000 1.382 135 H HN 0.373 nan 8.280 nan 0.000 0.523 136 I N 0.589 121.191 120.570 0.053 0.000 2.493 136 I HA -0.232 3.939 4.170 0.000 0.000 0.254 136 I C 1.825 177.941 176.117 -0.003 0.000 1.160 136 I CA 0.898 62.145 61.300 -0.088 0.000 1.445 136 I CB -0.109 37.749 38.000 -0.237 0.000 1.086 136 I HN 0.313 nan 8.210 nan 0.000 0.433 137 L N -0.182 121.073 121.223 0.054 0.000 2.083 137 L HA -0.212 4.128 4.340 0.000 0.000 0.209 137 L C 2.344 179.247 176.870 0.054 0.000 1.083 137 L CA 1.403 56.283 54.840 0.066 0.000 0.752 137 L CB -0.824 41.284 42.059 0.081 0.000 0.899 137 L HN 0.308 nan 8.230 nan 0.000 0.433 138 E N -0.244 120.013 120.200 0.095 0.000 2.110 138 E HA -0.174 4.176 4.350 0.000 0.000 0.193 138 E C 2.298 179.008 176.600 0.183 0.000 0.988 138 E CA 1.160 57.651 56.400 0.151 0.000 0.804 138 E CB -0.082 29.726 29.700 0.180 0.000 0.745 138 E HN 0.289 nan 8.360 nan 0.000 0.458 139 V N 1.573 121.572 119.914 0.140 0.000 2.343 139 V HA -0.287 3.833 4.120 0.000 0.000 0.247 139 V C 2.318 178.350 176.094 -0.104 0.000 1.051 139 V CA 1.789 64.102 62.300 0.022 0.000 1.036 139 V CB -0.534 31.249 31.823 -0.068 0.000 0.654 139 V HN 0.255 nan 8.190 nan 0.000 0.451 140 Q N -0.404 119.332 119.800 -0.106 0.000 2.061 140 Q HA -0.231 4.110 4.340 0.000 0.000 0.204 140 Q C 2.543 178.309 176.000 -0.390 0.000 0.984 140 Q CA 1.755 57.438 55.803 -0.200 0.000 0.846 140 Q CB -0.239 28.430 28.738 -0.114 0.000 0.902 140 Q HN 0.582 nan 8.270 nan 0.000 0.421 141 R N 0.297 120.562 120.500 -0.391 0.000 2.081 141 R HA -0.090 4.250 4.340 0.000 0.000 0.235 141 R C 2.391 178.203 176.300 -0.814 0.000 1.131 141 R CA 0.821 56.437 56.100 -0.807 0.000 0.960 141 R CB -0.433 29.530 30.300 -0.562 0.000 0.856 141 R HN 0.297 nan 8.270 nan 0.000 0.436 142 L N 0.855 121.865 121.223 -0.355 0.000 2.012 142 L HA -0.224 4.116 4.340 0.000 0.000 0.210 142 L C 2.307 179.040 176.870 -0.229 0.000 1.073 142 L CA 1.525 56.216 54.840 -0.248 0.000 0.748 142 L CB -0.194 41.681 42.059 -0.307 0.000 0.891 142 L HN 0.198 nan 8.230 nan 0.000 0.431 143 I N -0.949 119.472 120.570 -0.249 0.000 2.315 143 I HA -0.285 3.885 4.170 0.000 0.000 0.248 143 I C 2.669 178.683 176.117 -0.171 0.000 1.117 143 I CA 0.702 61.892 61.300 -0.183 0.000 1.404 143 I CB -0.275 37.625 38.000 -0.167 0.000 1.071 143 I HN 0.230 nan 8.210 nan 0.000 0.419 144 R N 1.246 121.551 120.500 -0.324 0.000 2.075 144 R HA -0.094 4.246 4.340 0.000 0.000 0.232 144 R C 1.900 178.287 176.300 0.146 0.000 1.126 144 R CA 1.812 57.751 56.100 -0.268 0.000 0.963 144 R CB -0.766 29.152 30.300 -0.637 0.000 0.858 144 R HN 0.361 nan 8.270 nan 0.000 0.435 145 F N 0.358 120.338 119.950 0.050 0.000 2.698 145 F HA 0.157 4.685 4.527 0.001 0.000 0.295 145 F C 1.071 177.032 175.800 0.269 0.000 1.124 145 F CA -0.659 57.439 58.000 0.164 0.000 1.426 145 F CB -0.137 38.901 39.000 0.062 0.000 1.120 145 F HN -0.007 nan 8.300 nan 0.000 0.583 146 M N 3.243 123.013 119.600 0.283 0.000 2.239 146 M HA 0.171 4.652 4.480 0.000 0.000 0.348 146 M C -2.212 174.169 176.300 0.135 0.000 1.239 146 M CA -1.472 53.935 55.300 0.179 0.000 1.114 146 M CB 0.263 32.887 32.600 0.040 0.000 1.641 146 M HN -0.276 nan 8.290 nan 0.000 0.453 147 P HA 0.097 nan 4.420 nan 0.000 0.254 147 P C -1.435 175.786 177.300 -0.132 0.000 1.631 147 P CA 0.329 63.354 63.100 -0.125 0.000 0.861 147 P CB -0.642 31.073 31.700 0.025 0.000 1.663 148 K N -1.617 118.735 120.400 -0.079 0.000 2.509 148 K HA 0.502 4.823 4.320 0.000 0.000 0.266 148 K C -0.933 175.645 176.600 -0.036 0.000 0.987 148 K CA -1.241 55.014 56.287 -0.054 0.000 0.868 148 K CB 1.399 33.887 32.500 -0.020 0.000 1.421 148 K HN -0.338 nan 8.250 nan 0.000 0.444 149 V N 1.774 121.679 119.914 -0.015 0.000 2.508 149 V HA 0.116 4.237 4.120 0.000 0.000 0.281 149 V C -0.223 175.879 176.094 0.013 0.000 1.041 149 V CA -0.596 61.707 62.300 0.005 0.000 1.016 149 V CB 1.029 32.868 31.823 0.027 0.000 0.984 149 V HN 0.477 nan 8.190 nan 0.000 0.478 150 V N 6.918 126.835 119.914 0.004 0.000 2.347 150 V HA 0.445 4.565 4.120 0.000 0.000 0.280 150 V C 0.008 176.103 176.094 0.003 0.000 1.021 150 V CA -0.369 61.928 62.300 -0.004 0.000 0.847 150 V CB 1.320 33.126 31.823 -0.028 0.000 0.990 150 V HN 0.647 nan 8.190 nan 0.000 0.444 151 I N 4.187 124.759 120.570 0.004 0.000 2.321 151 I HA 0.283 4.454 4.170 0.000 0.000 0.291 151 I C 0.262 176.343 176.117 -0.061 0.000 0.998 151 I CA -0.176 61.115 61.300 -0.015 0.000 1.227 151 I CB 1.306 39.307 38.000 0.002 0.000 1.368 151 I HN 0.594 nan 8.210 nan 0.000 0.466 152 C N 8.173 127.420 119.300 -0.088 0.000 2.482 152 C HA 0.368 4.829 4.460 0.000 0.000 0.378 152 C C 0.376 175.224 174.990 -0.236 0.000 1.284 152 C CA -0.503 58.403 59.018 -0.187 0.000 1.826 152 C CB -0.870 26.755 27.740 -0.192 0.000 2.473 152 C HN 0.604 nan 8.230 nan 0.000 0.562 153 L N 7.621 128.687 121.223 -0.261 0.000 2.272 153 L HA 0.334 4.674 4.340 0.000 0.000 0.284 153 L C -0.099 176.596 176.870 -0.291 0.000 1.045 153 L CA -0.420 54.282 54.840 -0.230 0.000 0.842 153 L CB 0.807 42.779 42.059 -0.145 0.000 1.224 153 L HN 0.384 nan 8.230 nan 0.000 0.430 154 V N 4.122 123.853 119.914 -0.305 0.000 2.370 154 V HA 0.018 4.139 4.120 0.000 0.000 0.257 154 V C 1.185 177.194 176.094 -0.141 0.000 1.064 154 V CA -0.312 61.801 62.300 -0.311 0.000 0.975 154 V CB 0.326 31.910 31.823 -0.399 0.000 1.067 154 V HN 0.831 nan 8.190 nan 0.000 0.485 155 N N 3.806 122.498 118.700 -0.012 0.000 2.280 155 N HA 0.198 4.938 4.740 0.000 0.000 0.192 155 N C 0.461 176.072 175.510 0.169 0.000 1.109 155 N CA 0.667 53.734 53.050 0.028 0.000 0.855 155 N CB 1.687 40.200 38.487 0.044 0.000 0.974 155 N HN 0.622 nan 8.380 nan 0.000 0.482 156 G N -0.396 108.487 108.800 0.138 0.000 2.510 156 G HA2 0.283 4.243 3.960 0.000 0.000 0.277 156 G HA3 0.283 4.243 3.960 0.000 0.000 0.277 156 G C -1.895 173.024 174.900 0.033 0.000 1.223 156 G CA -1.096 44.110 45.100 0.177 0.000 0.887 156 G HN 0.130 nan 8.290 nan 0.000 0.485 157 W N 0.985 122.317 121.300 0.055 0.000 2.257 157 W HA 0.439 5.100 4.660 0.001 0.000 0.337 157 W C 0.562 177.071 176.519 -0.017 0.000 1.321 157 W CA 1.197 58.529 57.345 -0.020 0.000 1.267 157 W CB 0.711 30.164 29.460 -0.012 0.000 1.187 157 W HN 0.675 nan 8.180 nan 0.000 0.565 158 A N 3.173 126.103 122.820 0.183 0.000 2.466 158 A HA 0.826 5.146 4.320 0.000 0.000 0.291 158 A C -0.827 176.941 177.584 0.306 0.000 1.234 158 A CA -0.483 51.694 52.037 0.235 0.000 0.752 158 A CB 0.354 19.380 19.000 0.043 0.000 1.153 158 A HN 0.722 nan 8.150 nan 0.000 0.458 159 A N 1.510 124.473 122.820 0.238 0.000 2.413 159 A HA 0.925 5.245 4.320 0.000 0.000 0.307 159 A C 0.964 178.617 177.584 0.116 0.000 1.087 159 A CA 0.203 52.344 52.037 0.172 0.000 0.750 159 A CB 0.719 19.767 19.000 0.080 0.000 1.296 159 A HN 2.647 nan 8.150 nan 0.000 0.423 160 G N 1.038 109.888 108.800 0.083 0.000 2.672 160 G HA2 -0.101 3.859 3.960 0.000 0.000 0.324 160 G HA3 -0.101 3.859 3.960 0.000 0.000 0.324 160 G C 1.457 176.479 174.900 0.204 0.000 1.286 160 G CA 1.321 46.475 45.100 0.089 0.000 1.004 160 G HN 2.171 nan 8.290 nan 0.000 0.548 161 G N 0.265 109.182 108.800 0.196 0.000 2.475 161 G HA2 0.130 4.090 3.960 0.000 0.000 0.220 161 G HA3 0.130 4.090 3.960 0.000 0.000 0.220 161 G C 1.871 176.986 174.900 0.359 0.000 1.125 161 G CA 2.017 47.319 45.100 0.337 0.000 0.755 161 G HN 1.737 nan 8.290 nan 0.000 0.565 162 G N -0.476 108.476 108.800 0.254 0.000 2.418 162 G HA2 -0.273 3.688 3.960 0.000 0.000 0.217 162 G HA3 -0.273 3.688 3.960 0.000 0.000 0.217 162 G C 1.591 176.765 174.900 0.457 0.000 1.158 162 G CA 1.178 46.396 45.100 0.197 0.000 0.771 162 G HN 0.535 nan 8.290 nan 0.000 0.545 163 H N 0.864 120.135 119.070 0.335 0.000 2.353 163 H HA -0.040 4.517 4.556 0.000 0.000 0.300 163 H C 2.626 178.219 175.328 0.442 0.000 1.090 163 H CA 1.640 57.953 56.048 0.440 0.000 1.327 163 H CB -0.045 29.906 29.762 0.316 0.000 1.383 163 H HN 0.312 nan 8.280 nan 0.000 0.508 164 S N 0.654 116.603 115.700 0.416 0.000 2.382 164 S HA -0.077 4.394 4.470 0.000 0.000 0.228 164 S C 2.492 177.231 174.600 0.232 0.000 1.027 164 S CA 0.697 59.093 58.200 0.327 0.000 0.991 164 S CB -0.145 63.271 63.200 0.360 0.000 0.823 164 S HN 0.327 nan 8.310 nan 0.000 0.469 165 L N 0.860 122.257 121.223 0.291 0.000 2.046 165 L HA -0.189 4.152 4.340 0.000 0.000 0.208 165 L C 2.574 179.590 176.870 0.244 0.000 1.077 165 L CA 1.923 56.931 54.840 0.280 0.000 0.747 165 L CB -0.756 41.561 42.059 0.430 0.000 0.896 165 L HN 0.480 nan 8.230 nan 0.000 0.432 166 H N -0.363 118.842 119.070 0.225 0.000 2.319 166 H HA -0.152 4.405 4.556 0.001 0.000 0.299 166 H C 1.983 177.327 175.328 0.026 0.000 1.092 166 H CA 2.111 58.185 56.048 0.044 0.000 1.302 166 H CB -0.612 29.159 29.762 0.015 0.000 1.373 166 H HN 0.018 nan 8.280 nan 0.000 0.497 167 V N 0.236 119.790 119.914 -0.599 0.000 2.332 167 V HA -0.224 3.896 4.120 0.000 0.000 0.248 167 V C 2.646 178.726 176.094 -0.023 0.000 1.055 167 V CA 1.679 63.702 62.300 -0.462 0.000 1.038 167 V CB -0.763 30.975 31.823 -0.140 0.000 0.651 167 V HN 0.474 nan 8.190 nan 0.000 0.450 168 V N -0.786 119.159 119.914 0.052 0.000 3.217 168 V HA -0.034 4.086 4.120 0.000 0.000 0.264 168 V C 1.275 177.361 176.094 -0.012 0.000 1.135 168 V CA 0.226 62.545 62.300 0.032 0.000 1.142 168 V CB -0.335 31.381 31.823 -0.179 0.000 0.754 168 V HN 0.641 nan 8.190 nan 0.000 0.484 169 C N 1.348 120.644 119.300 -0.006 0.000 2.689 169 C HA 0.068 4.529 4.460 0.000 0.000 0.409 169 C C 1.955 176.961 174.990 0.026 0.000 1.293 169 C CA -0.369 58.645 59.018 -0.006 0.000 2.136 169 C CB 0.253 27.990 27.740 -0.006 0.000 2.719 169 C HN 0.585 nan 8.230 nan 0.000 0.644 170 D N 0.562 120.974 120.400 0.019 0.000 2.104 170 D HA -0.053 4.588 4.640 0.000 0.000 0.194 170 D C 0.325 176.635 176.300 0.016 0.000 0.994 170 D CA 1.523 55.538 54.000 0.026 0.000 0.830 170 D CB 0.105 40.915 40.800 0.017 0.000 0.959 170 D HN 0.462 nan 8.370 nan 0.000 0.452 171 L N -0.753 120.484 121.223 0.025 0.000 2.350 171 L HA 0.411 4.751 4.340 0.000 0.000 0.260 171 L C -0.466 176.403 176.870 -0.002 0.000 1.015 171 L CA -0.532 54.330 54.840 0.037 0.000 0.821 171 L CB 2.660 44.785 42.059 0.111 0.000 1.370 171 L HN -0.334 nan 8.230 nan 0.000 0.416 172 T N 2.510 117.053 114.554 -0.019 0.000 2.881 172 T HA 0.610 4.961 4.350 0.000 0.000 0.291 172 T C -0.619 173.976 174.700 -0.176 0.000 0.990 172 T CA -0.431 61.644 62.100 -0.042 0.000 0.976 172 T CB 1.230 70.180 68.868 0.138 0.000 0.970 172 T HN 0.244 nan 8.240 nan 0.000 0.438 173 L N 2.444 123.500 121.223 -0.278 0.000 2.325 173 L HA 0.922 5.262 4.340 0.000 0.000 0.278 173 L C 0.071 176.813 176.870 -0.213 0.000 1.023 173 L CA -1.023 53.602 54.840 -0.358 0.000 0.811 173 L CB 1.553 43.281 42.059 -0.553 0.000 1.249 173 L HN 0.702 nan 8.230 nan 0.000 0.431 174 A N 1.285 124.010 122.820 -0.158 0.000 2.414 174 A HA 0.603 4.923 4.320 0.000 0.000 0.306 174 A C -0.402 177.132 177.584 -0.083 0.000 1.054 174 A CA -0.541 51.456 52.037 -0.067 0.000 0.724 174 A CB 1.874 20.948 19.000 0.124 0.000 1.267 174 A HN 0.615 nan 8.150 nan 0.000 0.418 175 S N 1.455 117.115 115.700 -0.068 0.000 2.488 175 S HA 0.108 4.578 4.470 0.000 0.000 0.278 175 S C 1.244 175.821 174.600 -0.039 0.000 1.259 175 S CA 0.001 58.178 58.200 -0.038 0.000 1.061 175 S CB 0.310 63.566 63.200 0.094 0.000 0.910 175 S HN 0.809 nan 8.310 nan 0.000 0.491 176 R N 3.190 123.648 120.500 -0.070 0.000 2.083 176 R HA -0.138 4.202 4.340 0.000 0.000 0.237 176 R C 1.554 177.764 176.300 -0.151 0.000 1.137 176 R CA 2.281 58.324 56.100 -0.095 0.000 0.951 176 R CB -0.255 29.985 30.300 -0.100 0.000 0.851 176 R HN 0.764 nan 8.270 nan 0.000 0.434 177 E N -1.382 118.676 120.200 -0.237 0.000 2.152 177 E HA -0.120 4.230 4.350 0.000 0.000 0.192 177 E C 0.962 177.206 176.600 -0.594 0.000 0.983 177 E CA 1.348 57.449 56.400 -0.498 0.000 0.818 177 E CB 0.136 29.357 29.700 -0.800 0.000 0.758 177 E HN 0.519 nan 8.360 nan 0.000 0.467 178 Y N -1.139 119.050 120.300 -0.185 0.000 2.423 178 Y HA 0.455 5.006 4.550 0.001 0.000 0.257 178 Y C 0.491 176.254 175.900 -0.228 0.000 1.087 178 Y CA -0.375 57.590 58.100 -0.225 0.000 1.258 178 Y CB 0.671 38.908 38.460 -0.371 0.000 1.237 178 Y HN -0.118 nan 8.280 nan 0.000 0.517 179 A N 1.932 124.715 122.820 -0.062 0.000 2.520 179 A HA 0.409 4.729 4.320 0.000 0.000 0.245 179 A C 0.027 177.436 177.584 -0.291 0.000 1.072 179 A CA 0.174 52.090 52.037 -0.201 0.000 0.761 179 A CB 0.112 19.053 19.000 -0.098 0.000 1.004 179 A HN 0.200 nan 8.150 nan 0.000 0.499 180 R N 1.669 121.846 120.500 -0.539 0.000 2.515 180 R HA 0.384 4.725 4.340 0.000 0.000 0.291 180 R C -1.984 174.087 176.300 -0.381 0.000 1.046 180 R CA -0.251 55.535 56.100 -0.523 0.000 0.914 180 R CB 1.209 30.758 30.300 -1.251 0.000 1.191 180 R HN 0.611 nan 8.270 nan 0.000 0.435 181 F N 1.858 121.830 119.950 0.036 0.000 2.411 181 F HA 0.500 5.027 4.527 -0.000 0.000 0.352 181 F C 0.587 176.521 175.800 0.223 0.000 1.123 181 F CA -0.539 57.593 58.000 0.221 0.000 1.044 181 F CB 1.734 40.885 39.000 0.252 0.000 1.135 181 F HN 0.089 nan 8.300 nan 0.000 0.461 182 K N 2.586 123.177 120.400 0.319 0.000 2.615 182 K HA 0.277 4.597 4.320 0.000 0.000 0.249 182 K C -1.364 175.199 176.600 -0.061 0.000 0.977 182 K CA -0.827 55.563 56.287 0.171 0.000 0.833 182 K CB 1.414 34.105 32.500 0.318 0.000 1.208 182 K HN 0.475 nan 8.250 nan 0.000 0.443 183 Q N 2.662 122.304 119.800 -0.263 0.000 2.503 183 Q HA 0.148 4.488 4.340 0.000 0.000 0.227 183 Q C 0.065 175.937 176.000 -0.214 0.000 1.109 183 Q CA 0.028 55.569 55.803 -0.436 0.000 0.922 183 Q CB 0.865 28.997 28.738 -1.011 0.000 1.249 183 Q HN 0.698 nan 8.270 nan 0.000 0.530 184 T N -0.438 114.059 114.554 -0.094 0.000 3.100 184 T HA 0.011 4.361 4.350 0.000 0.000 0.253 184 T C 0.816 175.525 174.700 0.015 0.000 1.118 184 T CA 0.276 62.358 62.100 -0.029 0.000 1.058 184 T CB 0.130 68.975 68.868 -0.038 0.000 0.953 184 T HN 0.388 nan 8.240 nan 0.000 0.515 185 D N 2.767 123.192 120.400 0.041 0.000 2.160 185 D HA -0.181 4.460 4.640 0.000 0.000 0.189 185 D C 2.352 178.746 176.300 0.158 0.000 1.003 185 D CA 1.970 56.046 54.000 0.126 0.000 0.846 185 D CB -0.641 40.309 40.800 0.250 0.000 0.949 185 D HN 0.563 nan 8.370 nan 0.000 0.446 186 A N 0.951 123.892 122.820 0.201 0.000 2.019 186 A HA -0.188 4.132 4.320 0.000 0.000 0.219 186 A C 1.776 179.439 177.584 0.133 0.000 1.164 186 A CA 1.617 53.779 52.037 0.208 0.000 0.644 186 A CB -0.312 18.838 19.000 0.250 0.000 0.805 186 A HN 0.101 nan 8.150 nan 0.000 0.449 187 D N -0.186 120.268 120.400 0.091 0.000 2.133 187 D HA -0.145 4.495 4.640 0.000 0.000 0.195 187 D C 1.889 178.216 176.300 0.045 0.000 0.997 187 D CA 2.135 56.167 54.000 0.054 0.000 0.840 187 D CB -0.266 40.548 40.800 0.024 0.000 0.947 187 D HN 0.538 nan 8.370 nan 0.000 0.452 188 V N -3.576 116.366 119.914 0.046 0.000 3.596 188 V HA 0.518 4.639 4.120 0.000 0.000 0.289 188 V C 1.279 177.405 176.094 0.053 0.000 1.336 188 V CA 0.572 62.890 62.300 0.031 0.000 1.137 188 V CB 0.155 31.978 31.823 0.001 0.000 0.966 188 V HN 0.224 nan 8.190 nan 0.000 0.428 189 G N -0.009 108.848 108.800 0.094 0.000 2.143 189 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 189 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 189 G C 0.218 175.217 174.900 0.164 0.000 0.981 189 G CA 0.501 45.678 45.100 0.127 0.000 0.665 189 G HN 0.972 nan 8.290 nan 0.000 0.528 190 S N -0.679 115.109 115.700 0.145 0.000 2.747 190 S HA 0.978 5.448 4.470 0.000 0.000 0.300 190 S C -0.538 174.221 174.600 0.265 0.000 1.121 190 S CA 0.052 58.294 58.200 0.069 0.000 0.995 190 S CB 0.911 64.112 63.200 0.001 0.000 1.113 190 S HN 1.495 nan 8.310 nan 0.000 0.547 191 F N 0.049 120.087 119.950 0.146 0.000 2.669 191 F HA 0.405 4.932 4.527 0.000 0.000 0.315 191 F C -1.252 174.660 175.800 0.185 0.000 1.109 191 F CA -1.130 56.988 58.000 0.196 0.000 1.028 191 F CB 0.688 39.781 39.000 0.154 0.000 1.287 191 F HN 0.393 nan 8.300 nan 0.000 0.452 192 D N 2.279 122.920 120.400 0.401 0.000 2.365 192 D HA 0.284 4.924 4.640 0.000 0.000 0.237 192 D C 0.779 177.246 176.300 0.277 0.000 1.190 192 D CA 0.152 54.334 54.000 0.303 0.000 0.867 192 D CB 1.703 42.714 40.800 0.353 0.000 1.050 192 D HN 0.948 nan 8.370 nan 0.000 0.491 193 G N 2.488 111.475 108.800 0.312 0.000 3.314 193 G HA2 0.278 4.238 3.960 0.000 0.000 0.238 193 G HA3 0.278 4.238 3.960 0.000 0.000 0.238 193 G C 0.705 175.646 174.900 0.068 0.000 1.184 193 G CA 0.189 45.409 45.100 0.200 0.000 0.806 193 G HN 0.528 nan 8.290 nan 0.000 0.536 194 G N -0.272 108.570 108.800 0.071 0.000 3.306 194 G HA2 0.272 4.233 3.960 0.000 0.000 0.202 194 G HA3 0.272 4.233 3.960 0.000 0.000 0.202 194 G C 0.746 175.631 174.900 -0.026 0.000 1.673 194 G CA -0.260 44.828 45.100 -0.019 0.000 0.776 194 G HN 0.116 nan 8.290 nan 0.000 0.740 195 Y N 1.368 121.726 120.300 0.098 0.000 2.224 195 Y HA -0.021 4.529 4.550 0.000 0.000 0.289 195 Y C 2.997 179.026 175.900 0.215 0.000 1.146 195 Y CA 1.206 59.388 58.100 0.136 0.000 1.182 195 Y CB -0.131 38.363 38.460 0.056 0.000 0.983 195 Y HN 0.371 nan 8.280 nan 0.000 0.524 196 G N -0.872 108.148 108.800 0.367 0.000 2.442 196 G HA2 -0.272 3.689 3.960 0.000 0.000 0.219 196 G HA3 -0.272 3.689 3.960 0.000 0.000 0.219 196 G C 1.683 176.847 174.900 0.441 0.000 1.141 196 G CA 1.522 46.885 45.100 0.439 0.000 0.763 196 G HN 0.495 nan 8.290 nan 0.000 0.554 197 S N 0.115 115.864 115.700 0.080 0.000 2.655 197 S HA 0.466 4.936 4.470 0.000 0.000 0.231 197 S C 2.561 177.092 174.600 -0.115 0.000 1.044 197 S CA 1.015 59.015 58.200 -0.332 0.000 0.910 197 S CB -0.421 62.208 63.200 -0.951 0.000 0.833 197 S HN 0.473 nan 8.310 nan 0.000 0.581 198 A N 0.711 123.487 122.820 -0.074 0.000 1.933 198 A HA 0.023 4.343 4.320 0.000 0.000 0.218 198 A C 2.033 179.667 177.584 0.083 0.000 1.175 198 A CA 1.461 53.479 52.037 -0.031 0.000 0.628 198 A CB -1.204 17.762 19.000 -0.056 0.000 0.814 198 A HN 0.675 nan 8.150 nan 0.000 0.444 199 Y N -0.626 119.676 120.300 0.003 0.000 2.314 199 Y HA -0.074 4.477 4.550 0.001 0.000 0.293 199 Y C 2.043 177.986 175.900 0.072 0.000 1.129 199 Y CA 1.064 59.212 58.100 0.079 0.000 1.201 199 Y CB -0.005 38.599 38.460 0.241 0.000 0.999 199 Y HN 0.295 nan 8.280 nan 0.000 0.541 200 L N 0.959 122.207 121.223 0.041 0.000 2.042 200 L HA -0.195 4.146 4.340 0.000 0.000 0.210 200 L C 2.375 179.209 176.870 -0.062 0.000 1.076 200 L CA 2.170 56.993 54.840 -0.029 0.000 0.749 200 L CB -1.029 41.137 42.059 0.177 0.000 0.893 200 L HN 0.222 nan 8.230 nan 0.000 0.432 201 A N -0.653 122.151 122.820 -0.027 0.000 2.070 201 A HA -0.185 4.135 4.320 0.000 0.000 0.220 201 A C 2.299 179.853 177.584 -0.051 0.000 1.159 201 A CA 1.578 53.597 52.037 -0.029 0.000 0.656 201 A CB -0.567 18.414 19.000 -0.032 0.000 0.800 201 A HN 0.528 nan 8.150 nan 0.000 0.453 202 R N -0.921 119.523 120.500 -0.093 0.000 2.310 202 R HA 0.094 4.434 4.340 0.000 0.000 0.202 202 R C 1.674 177.865 176.300 -0.183 0.000 0.933 202 R CA 0.687 56.727 56.100 -0.100 0.000 1.054 202 R CB 0.044 30.330 30.300 -0.023 0.000 0.985 202 R HN 0.699 nan 8.270 nan 0.000 0.489 203 Q N -1.244 118.429 119.800 -0.211 0.000 2.548 203 Q HA 0.032 4.372 4.340 0.000 0.000 0.230 203 Q C 1.550 177.496 176.000 -0.089 0.000 0.899 203 Q CA 0.690 56.380 55.803 -0.188 0.000 0.936 203 Q CB 0.773 29.354 28.738 -0.262 0.000 1.114 203 Q HN 0.262 nan 8.270 nan 0.000 0.606 204 V N -3.213 116.676 119.914 -0.042 0.000 3.643 204 V HA 0.552 4.672 4.120 0.000 0.000 0.280 204 V C 0.614 176.782 176.094 0.123 0.000 1.351 204 V CA 0.299 62.635 62.300 0.060 0.000 1.073 204 V CB -0.052 31.810 31.823 0.066 0.000 0.863 204 V HN 0.318 nan 8.190 nan 0.000 0.436 205 G N 0.443 109.260 108.800 0.028 0.000 2.730 205 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 205 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 205 G C -0.011 174.878 174.900 -0.019 0.000 1.343 205 G CA 0.181 45.276 45.100 -0.009 0.000 0.826 205 G HN 0.192 nan 8.290 nan 0.000 0.582 206 Q N -0.089 119.681 119.800 -0.049 0.000 2.119 206 Q HA -0.072 4.269 4.340 0.000 0.000 0.201 206 Q C 2.688 178.654 176.000 -0.057 0.000 0.972 206 Q CA 1.665 57.439 55.803 -0.048 0.000 0.847 206 Q CB -0.147 28.565 28.738 -0.043 0.000 0.903 206 Q HN 0.642 nan 8.270 nan 0.000 0.433 207 K N -0.022 120.305 120.400 -0.122 0.000 2.001 207 K HA -0.064 4.256 4.320 0.000 0.000 0.208 207 K C 2.146 178.709 176.600 -0.061 0.000 1.048 207 K CA 0.990 57.188 56.287 -0.147 0.000 0.932 207 K CB -0.506 31.809 32.500 -0.309 0.000 0.715 207 K HN 0.249 nan 8.250 nan 0.000 0.437 208 F N 1.235 121.172 119.950 -0.020 0.000 2.186 208 F HA -0.178 4.350 4.527 0.001 0.000 0.299 208 F C 2.577 178.355 175.800 -0.037 0.000 1.090 208 F CA 0.531 58.507 58.000 -0.039 0.000 1.307 208 F CB -0.261 38.691 39.000 -0.081 0.000 1.019 208 F HN 0.053 nan 8.300 nan 0.000 0.489 209 A N 0.580 123.492 122.820 0.152 0.000 1.902 209 A HA -0.191 4.129 4.320 0.000 0.000 0.217 209 A C 2.169 179.789 177.584 0.058 0.000 1.181 209 A CA 1.473 53.578 52.037 0.114 0.000 0.623 209 A CB -0.654 18.377 19.000 0.051 0.000 0.818 209 A HN 0.283 nan 8.150 nan 0.000 0.443 210 R N -0.652 119.806 120.500 -0.070 0.000 2.081 210 R HA -0.158 4.182 4.340 0.000 0.000 0.235 210 R C 2.350 178.570 176.300 -0.134 0.000 1.131 210 R CA 1.487 57.392 56.100 -0.325 0.000 0.960 210 R CB -0.369 29.830 30.300 -0.168 0.000 0.856 210 R HN 0.814 nan 8.270 nan 0.000 0.436 211 E N 1.223 121.491 120.200 0.113 0.000 2.070 211 E HA -0.238 4.113 4.350 0.000 0.000 0.197 211 E C 1.958 178.694 176.600 0.225 0.000 1.004 211 E CA 1.470 58.006 56.400 0.227 0.000 0.805 211 E CB -0.121 29.747 29.700 0.279 0.000 0.744 211 E HN 0.294 nan 8.360 nan 0.000 0.451 212 I N -0.058 120.614 120.570 0.169 0.000 2.151 212 I HA -0.292 3.878 4.170 0.000 0.000 0.243 212 I C 2.165 178.317 176.117 0.059 0.000 1.080 212 I CA 1.360 62.734 61.300 0.124 0.000 1.339 212 I CB -0.288 37.723 38.000 0.018 0.000 1.039 212 I HN 0.152 nan 8.210 nan 0.000 0.409 213 F N -0.323 119.608 119.950 -0.031 0.000 2.187 213 F HA -0.039 4.488 4.527 0.001 0.000 0.295 213 F C 2.201 178.070 175.800 0.115 0.000 1.091 213 F CA 1.319 59.307 58.000 -0.020 0.000 1.308 213 F CB -0.598 38.315 39.000 -0.144 0.000 1.030 213 F HN -0.101 nan 8.300 nan 0.000 0.487 214 F N -0.338 119.776 119.950 0.274 0.000 2.134 214 F HA -0.213 4.315 4.527 0.000 0.000 0.299 214 F C 2.039 177.917 175.800 0.129 0.000 1.097 214 F CA 0.564 58.669 58.000 0.175 0.000 1.264 214 F CB -0.217 38.865 39.000 0.137 0.000 1.001 214 F HN -0.105 nan 8.300 nan 0.000 0.479 215 L N -0.963 120.450 121.223 0.316 0.000 2.298 215 L HA 0.215 4.556 4.340 0.000 0.000 0.209 215 L C 1.724 178.675 176.870 0.135 0.000 1.084 215 L CA 0.979 55.938 54.840 0.199 0.000 0.816 215 L CB -1.260 40.905 42.059 0.178 0.000 0.967 215 L HN 0.349 nan 8.230 nan 0.000 0.460 216 G N 1.603 110.477 108.800 0.123 0.000 2.198 216 G HA2 -0.293 3.668 3.960 0.000 0.000 0.257 216 G HA3 -0.293 3.668 3.960 0.000 0.000 0.257 216 G C 0.303 175.229 174.900 0.043 0.000 1.042 216 G CA 0.157 45.291 45.100 0.056 0.000 0.791 216 G HN 0.323 nan 8.290 nan 0.000 0.502 217 R N -0.425 120.097 120.500 0.037 0.000 2.637 217 R HA 0.519 4.860 4.340 0.000 0.000 0.269 217 R C 0.377 176.554 176.300 -0.205 0.000 1.089 217 R CA 0.155 56.174 56.100 -0.135 0.000 1.177 217 R CB 0.441 30.547 30.300 -0.324 0.000 1.091 217 R HN 0.166 nan 8.270 nan 0.000 0.540 218 T N 1.889 116.290 114.554 -0.255 0.000 2.799 218 T HA 0.335 4.686 4.350 0.000 0.000 0.286 218 T C -0.970 173.510 174.700 -0.366 0.000 0.973 218 T CA -0.183 61.845 62.100 -0.121 0.000 1.035 218 T CB 0.287 69.162 68.868 0.011 0.000 0.932 218 T HN 0.258 nan 8.240 nan 0.000 0.469 219 Y N 1.030 121.383 120.300 0.088 0.000 2.509 219 Y HA 0.497 5.047 4.550 0.000 0.000 0.341 219 Y C 1.228 177.195 175.900 0.112 0.000 1.038 219 Y CA -1.121 57.017 58.100 0.063 0.000 1.089 219 Y CB 1.445 39.919 38.460 0.025 0.000 1.241 219 Y HN 0.676 nan 8.280 nan 0.000 0.468 220 T N -1.782 112.885 114.554 0.188 0.000 2.847 220 T HA 0.478 4.828 4.350 0.000 0.000 0.279 220 T C 1.306 176.109 174.700 0.172 0.000 0.984 220 T CA -0.165 62.011 62.100 0.127 0.000 0.988 220 T CB 1.295 70.178 68.868 0.025 0.000 1.040 220 T HN 0.799 nan 8.240 nan 0.000 0.528 221 A N 0.393 123.316 122.820 0.172 0.000 1.917 221 A HA -0.127 4.194 4.320 0.000 0.000 0.219 221 A C 2.278 179.861 177.584 -0.002 0.000 1.182 221 A CA 2.179 54.292 52.037 0.127 0.000 0.633 221 A CB -1.268 17.781 19.000 0.083 0.000 0.819 221 A HN 0.940 nan 8.150 nan 0.000 0.448 222 E N -0.025 120.175 120.200 0.001 0.000 2.072 222 E HA -0.161 4.189 4.350 0.000 0.000 0.191 222 E C 2.185 178.787 176.600 0.004 0.000 0.985 222 E CA 1.650 58.056 56.400 0.011 0.000 0.801 222 E CB -0.367 29.330 29.700 -0.005 0.000 0.750 222 E HN 0.736 nan 8.360 nan 0.000 0.452 223 Q N -0.927 118.861 119.800 -0.020 0.000 2.050 223 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 223 Q C 1.996 177.876 176.000 -0.199 0.000 0.980 223 Q CA 1.408 57.175 55.803 -0.059 0.000 0.840 223 Q CB -0.150 28.631 28.738 0.070 0.000 0.898 223 Q HN 0.289 nan 8.270 nan 0.000 0.424 224 M N -0.413 119.031 119.600 -0.260 0.000 2.229 224 M HA -0.130 4.350 4.480 0.000 0.000 0.264 224 M C 1.887 178.013 176.300 -0.289 0.000 1.063 224 M CA 1.545 56.586 55.300 -0.431 0.000 1.114 224 M CB -0.807 31.293 32.600 -0.834 0.000 1.387 224 M HN 0.269 nan 8.290 nan 0.000 0.420 225 H N 0.368 119.290 119.070 -0.248 0.000 2.357 225 H HA -0.093 4.464 4.556 0.000 0.000 0.301 225 H C 1.892 177.136 175.328 -0.140 0.000 1.082 225 H CA 1.810 57.761 56.048 -0.163 0.000 1.342 225 H CB 0.223 29.919 29.762 -0.109 0.000 1.389 225 H HN 0.239 nan 8.280 nan 0.000 0.511 226 Q N -0.124 119.540 119.800 -0.226 0.000 2.124 226 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 226 Q C 2.364 178.192 176.000 -0.287 0.000 0.977 226 Q CA 1.440 57.096 55.803 -0.245 0.000 0.850 226 Q CB -0.163 28.485 28.738 -0.150 0.000 0.901 226 Q HN 0.613 nan 8.270 nan 0.000 0.429 227 M N -1.670 117.705 119.600 -0.376 0.000 2.349 227 M HA 0.034 4.514 4.480 0.000 0.000 0.266 227 M C 0.968 177.143 176.300 -0.209 0.000 1.076 227 M CA 1.234 56.268 55.300 -0.443 0.000 1.126 227 M CB 0.317 32.487 32.600 -0.716 0.000 1.392 227 M HN 0.398 nan 8.290 nan 0.000 0.440 228 G N -0.626 108.035 108.800 -0.232 0.000 2.159 228 G HA2 -0.121 3.840 3.960 0.000 0.000 0.170 228 G HA3 -0.121 3.840 3.960 0.000 0.000 0.170 228 G C 0.637 175.449 174.900 -0.147 0.000 1.007 228 G CA 0.116 45.112 45.100 -0.174 0.000 0.672 228 G HN 0.494 nan 8.290 nan 0.000 0.507 229 A N -0.669 122.051 122.820 -0.167 0.000 2.220 229 A HA 0.707 5.028 4.320 0.000 0.000 0.211 229 A C 0.867 178.425 177.584 -0.045 0.000 1.176 229 A CA 1.141 53.109 52.037 -0.115 0.000 0.834 229 A CB 0.549 19.488 19.000 -0.101 0.000 0.868 229 A HN 0.972 nan 8.150 nan 0.000 0.488 230 V N 1.006 120.864 119.914 -0.092 0.000 2.448 230 V HA 0.155 4.275 4.120 0.000 0.000 0.295 230 V C 0.484 176.644 176.094 0.110 0.000 1.025 230 V CA -0.522 61.761 62.300 -0.028 0.000 0.859 230 V CB 1.290 33.042 31.823 -0.119 0.000 0.988 230 V HN 0.505 nan 8.190 nan 0.000 0.431 231 N N 2.716 121.463 118.700 0.079 0.000 2.080 231 N HA 0.156 4.897 4.740 0.000 0.000 0.189 231 N C 0.395 176.049 175.510 0.240 0.000 1.036 231 N CA 1.440 54.600 53.050 0.183 0.000 0.846 231 N CB 0.054 38.645 38.487 0.174 0.000 1.015 231 N HN 0.827 nan 8.380 nan 0.000 0.423 232 A N -0.740 122.041 122.820 -0.064 0.000 2.609 232 A HA 0.642 4.962 4.320 0.000 0.000 0.291 232 A C -1.456 175.956 177.584 -0.286 0.000 1.096 232 A CA -0.628 51.277 52.037 -0.220 0.000 0.684 232 A CB 1.181 20.139 19.000 -0.069 0.000 1.282 232 A HN -0.120 nan 8.150 nan 0.000 0.412 233 V N 0.408 120.138 119.914 -0.307 0.000 2.513 233 V HA 0.796 4.916 4.120 0.000 0.000 0.299 233 V C 0.428 176.420 176.094 -0.171 0.000 1.035 233 V CA 0.054 62.224 62.300 -0.215 0.000 0.889 233 V CB 1.294 32.992 31.823 -0.208 0.000 0.988 233 V HN 1.541 nan 8.190 nan 0.000 0.440 234 A N 2.702 125.433 122.820 -0.148 0.000 2.454 234 A HA 0.682 5.002 4.320 0.000 0.000 0.302 234 A C -0.342 177.185 177.584 -0.095 0.000 1.079 234 A CA -0.697 51.267 52.037 -0.122 0.000 0.731 234 A CB 1.210 20.122 19.000 -0.148 0.000 1.299 234 A HN 0.848 nan 8.150 nan 0.000 0.413 235 E N 0.878 121.035 120.200 -0.072 0.000 2.465 235 E HA -0.078 4.273 4.350 0.000 0.000 0.260 235 E C 0.741 177.315 176.600 -0.044 0.000 0.980 235 E CA -0.001 56.370 56.400 -0.049 0.000 0.927 235 E CB 0.187 29.866 29.700 -0.035 0.000 0.934 235 E HN 0.823 nan 8.360 nan 0.000 0.459 236 H N 4.066 123.061 119.070 -0.124 0.000 2.292 236 H HA -0.258 4.298 4.556 0.001 0.000 0.292 236 H C 1.448 176.696 175.328 -0.134 0.000 1.100 236 H CA 2.256 58.214 56.048 -0.151 0.000 1.238 236 H CB 0.142 29.816 29.762 -0.147 0.000 1.355 236 H HN 0.636 nan 8.280 nan 0.000 0.484 237 A N 0.544 123.350 122.820 -0.024 0.000 2.119 237 A HA -0.074 4.246 4.320 0.000 0.000 0.217 237 A C 1.957 179.501 177.584 -0.066 0.000 1.153 237 A CA 1.093 53.107 52.037 -0.038 0.000 0.692 237 A CB 0.012 19.038 19.000 0.044 0.000 0.799 237 A HN 0.423 nan 8.150 nan 0.000 0.458 238 E N -0.821 119.335 120.200 -0.073 0.000 2.474 238 E HA 0.058 4.409 4.350 0.000 0.000 0.195 238 E C 1.493 178.042 176.600 -0.085 0.000 1.039 238 E CA -0.129 56.237 56.400 -0.058 0.000 0.881 238 E CB 0.090 29.765 29.700 -0.040 0.000 0.970 238 E HN 0.524 nan 8.360 nan 0.000 0.486 239 L N 1.698 122.833 121.223 -0.146 0.000 2.012 239 L HA -0.198 4.142 4.340 0.000 0.000 0.210 239 L C 1.791 178.596 176.870 -0.109 0.000 1.073 239 L CA 1.971 56.709 54.840 -0.169 0.000 0.748 239 L CB -0.079 41.828 42.059 -0.253 0.000 0.891 239 L HN 0.016 nan 8.230 nan 0.000 0.431 240 E N -1.667 118.506 120.200 -0.045 0.000 2.158 240 E HA -0.117 4.233 4.350 0.000 0.000 0.191 240 E C 1.940 178.585 176.600 0.076 0.000 0.982 240 E CA 1.197 57.633 56.400 0.060 0.000 0.823 240 E CB -0.120 29.683 29.700 0.172 0.000 0.766 240 E HN 0.521 nan 8.360 nan 0.000 0.468 241 T N 1.182 115.755 114.554 0.032 0.000 2.708 241 T HA -0.134 4.216 4.350 0.000 0.000 0.266 241 T C 2.148 176.860 174.700 0.021 0.000 1.037 241 T CA 1.180 63.293 62.100 0.021 0.000 1.146 241 T CB -0.184 68.686 68.868 0.003 0.000 0.865 241 T HN -0.019 nan 8.240 nan 0.000 0.435 242 V N 1.400 121.311 119.914 -0.006 0.000 2.343 242 V HA -0.097 4.023 4.120 0.000 0.000 0.247 242 V C 2.879 178.964 176.094 -0.015 0.000 1.051 242 V CA 1.870 64.172 62.300 0.004 0.000 1.036 242 V CB -1.478 30.300 31.823 -0.073 0.000 0.654 242 V HN 0.597 nan 8.190 nan 0.000 0.451 243 G N 0.029 108.781 108.800 -0.080 0.000 2.476 243 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 243 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 243 G C 1.600 176.551 174.900 0.085 0.000 1.164 243 G CA 1.243 46.320 45.100 -0.038 0.000 0.768 243 G HN 0.476 nan 8.290 nan 0.000 0.560 244 L N -0.252 121.015 121.223 0.073 0.000 2.141 244 L HA -0.062 4.278 4.340 0.000 0.000 0.209 244 L C 2.932 179.810 176.870 0.014 0.000 1.094 244 L CA 1.265 56.108 54.840 0.005 0.000 0.763 244 L CB -0.290 41.712 42.059 -0.094 0.000 0.908 244 L HN 0.266 nan 8.230 nan 0.000 0.437 245 Q N -0.272 119.578 119.800 0.084 0.000 2.046 245 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 245 Q C 1.923 178.025 176.000 0.171 0.000 0.975 245 Q CA 1.985 57.854 55.803 0.110 0.000 0.836 245 Q CB -0.386 28.438 28.738 0.144 0.000 0.896 245 Q HN 0.345 nan 8.270 nan 0.000 0.428 246 W N 0.487 121.766 121.300 -0.035 0.000 2.333 246 W HA -0.106 4.554 4.660 0.000 0.000 0.316 246 W C 2.498 179.000 176.519 -0.028 0.000 1.215 246 W CA 1.748 59.077 57.345 -0.027 0.000 1.278 246 W CB -1.270 28.178 29.460 -0.021 0.000 1.154 246 W HN 0.317 nan 8.180 nan 0.000 0.486 247 A N 0.315 123.257 122.820 0.203 0.000 1.892 247 A HA -0.144 4.177 4.320 0.000 0.000 0.218 247 A C 2.156 179.757 177.584 0.028 0.000 1.188 247 A CA 3.086 55.180 52.037 0.095 0.000 0.631 247 A CB -1.409 17.632 19.000 0.069 0.000 0.822 247 A HN 0.221 nan 8.150 nan 0.000 0.447 248 A N -0.308 122.510 122.820 -0.003 0.000 1.883 248 A HA -0.220 4.101 4.320 0.000 0.000 0.217 248 A C 1.925 179.491 177.584 -0.030 0.000 1.186 248 A CA 1.785 53.801 52.037 -0.034 0.000 0.624 248 A CB -0.631 18.339 19.000 -0.050 0.000 0.822 248 A HN 0.670 nan 8.150 nan 0.000 0.444 249 E N -0.360 119.817 120.200 -0.038 0.000 2.077 249 E HA -0.175 4.176 4.350 0.000 0.000 0.193 249 E C 1.927 178.495 176.600 -0.053 0.000 0.989 249 E CA 1.315 57.673 56.400 -0.070 0.000 0.800 249 E CB -0.343 29.272 29.700 -0.142 0.000 0.746 249 E HN 0.718 nan 8.360 nan 0.000 0.452 250 I N 1.638 122.191 120.570 -0.028 0.000 2.179 250 I HA -0.259 3.911 4.170 0.000 0.000 0.242 250 I C 1.920 178.031 176.117 -0.009 0.000 1.088 250 I CA 0.853 62.147 61.300 -0.010 0.000 1.357 250 I CB -0.288 37.726 38.000 0.024 0.000 1.051 250 I HN 0.070 nan 8.210 nan 0.000 0.409 251 N N 0.965 119.660 118.700 -0.007 0.000 2.512 251 N HA -0.028 4.713 4.740 0.000 0.000 0.183 251 N C 1.572 177.073 175.510 -0.015 0.000 1.073 251 N CA 1.040 54.085 53.050 -0.009 0.000 0.911 251 N CB -0.055 38.428 38.487 -0.008 0.000 0.964 251 N HN 0.319 nan 8.380 nan 0.000 0.447 252 A N 0.360 123.167 122.820 -0.022 0.000 2.238 252 A HA 0.012 4.332 4.320 0.000 0.000 0.208 252 A C 0.852 178.423 177.584 -0.022 0.000 1.177 252 A CA 0.522 52.545 52.037 -0.024 0.000 0.804 252 A CB 0.136 19.117 19.000 -0.031 0.000 0.823 252 A HN 0.028 nan 8.150 nan 0.000 0.482 253 K N 0.113 120.500 120.400 -0.020 0.000 2.139 253 K HA 0.339 4.659 4.320 0.000 0.000 0.243 253 K C 0.017 176.608 176.600 -0.015 0.000 0.983 253 K CA -0.437 55.839 56.287 -0.018 0.000 0.890 253 K CB 1.189 33.678 32.500 -0.017 0.000 1.090 253 K HN 0.122 nan 8.250 nan 0.000 0.445 254 S N 1.916 117.607 115.700 -0.015 0.000 2.629 254 S HA 0.014 4.485 4.470 0.000 0.000 0.302 254 S C -1.671 172.918 174.600 -0.018 0.000 1.244 254 S CA -0.966 57.225 58.200 -0.015 0.000 1.098 254 S CB 0.100 63.291 63.200 -0.016 0.000 0.858 254 S HN 0.257 nan 8.310 nan 0.000 0.502 255 P HA -0.181 nan 4.420 nan 0.000 0.216 255 P C 1.548 178.828 177.300 -0.033 0.000 1.153 255 P CA 1.158 64.243 63.100 -0.023 0.000 0.858 255 P CB 0.034 31.724 31.700 -0.018 0.000 0.789 256 Q N -0.368 119.414 119.800 -0.030 0.000 2.050 256 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 256 Q C 2.048 178.023 176.000 -0.041 0.000 0.980 256 Q CA 1.947 57.728 55.803 -0.037 0.000 0.840 256 Q CB -0.696 28.023 28.738 -0.031 0.000 0.898 256 Q HN 0.093 nan 8.270 nan 0.000 0.424 257 A N 0.849 123.651 122.820 -0.029 0.000 1.908 257 A HA -0.239 4.081 4.320 0.000 0.000 0.218 257 A C 2.071 179.645 177.584 -0.017 0.000 1.181 257 A CA 1.627 53.652 52.037 -0.019 0.000 0.627 257 A CB -0.596 18.397 19.000 -0.012 0.000 0.818 257 A HN 0.487 nan 8.150 nan 0.000 0.445 258 Q N -0.608 119.178 119.800 -0.023 0.000 2.050 258 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 258 Q C 2.276 178.231 176.000 -0.074 0.000 0.980 258 Q CA 1.484 57.274 55.803 -0.022 0.000 0.840 258 Q CB -0.469 28.256 28.738 -0.021 0.000 0.898 258 Q HN 0.697 nan 8.270 nan 0.000 0.424 259 R N 0.016 120.440 120.500 -0.126 0.000 2.115 259 R HA -0.156 4.185 4.340 0.000 0.000 0.239 259 R C 2.305 178.456 176.300 -0.248 0.000 1.133 259 R CA 1.841 57.788 56.100 -0.254 0.000 0.935 259 R CB -0.118 30.091 30.300 -0.152 0.000 0.853 259 R HN 0.232 nan 8.270 nan 0.000 0.433 260 M N 0.274 119.825 119.600 -0.081 0.000 2.159 260 M HA -0.170 4.310 4.480 0.000 0.000 0.263 260 M C 2.357 178.757 176.300 0.166 0.000 1.063 260 M CA 1.487 56.806 55.300 0.031 0.000 1.110 260 M CB -0.880 31.718 32.600 -0.002 0.000 1.374 260 M HN 0.206 nan 8.290 nan 0.000 0.411 261 L N -0.129 121.130 121.223 0.060 0.000 2.056 261 L HA -0.198 4.142 4.340 0.000 0.000 0.207 261 L C 2.643 179.598 176.870 0.143 0.000 1.078 261 L CA 1.236 56.099 54.840 0.039 0.000 0.749 261 L CB -0.635 41.466 42.059 0.071 0.000 0.901 261 L HN 0.275 nan 8.230 nan 0.000 0.433 262 K N 0.529 120.999 120.400 0.117 0.000 2.020 262 K HA -0.217 4.103 4.320 0.000 0.000 0.212 262 K C 2.059 178.809 176.600 0.250 0.000 1.050 262 K CA 1.917 58.289 56.287 0.142 0.000 0.929 262 K CB -0.353 32.057 32.500 -0.150 0.000 0.714 262 K HN 0.158 nan 8.250 nan 0.000 0.443 263 F N 0.412 120.503 119.950 0.235 0.000 2.234 263 F HA -0.101 4.426 4.527 0.001 0.000 0.299 263 F C 2.463 178.420 175.800 0.262 0.000 1.087 263 F CA 0.079 58.240 58.000 0.269 0.000 1.340 263 F CB -0.168 39.000 39.000 0.280 0.000 1.031 263 F HN 0.215 nan 8.300 nan 0.000 0.500 264 A N 0.467 123.505 122.820 0.363 0.000 1.902 264 A HA -0.177 4.143 4.320 0.000 0.000 0.217 264 A C 1.933 179.466 177.584 -0.084 0.000 1.181 264 A CA 1.320 53.308 52.037 -0.081 0.000 0.623 264 A CB -1.261 17.624 19.000 -0.191 0.000 0.818 264 A HN 0.362 nan 8.150 nan 0.000 0.443 265 F N 0.416 120.432 119.950 0.111 0.000 2.171 265 F HA -0.175 4.352 4.527 0.001 0.000 0.300 265 F C 2.237 178.118 175.800 0.136 0.000 1.090 265 F CA 1.285 59.349 58.000 0.108 0.000 1.293 265 F CB -0.184 38.887 39.000 0.118 0.000 1.013 265 F HN 0.208 nan 8.300 nan 0.000 0.486 266 N N 0.365 119.279 118.700 0.355 0.000 2.331 266 N HA -0.099 4.641 4.740 0.000 0.000 0.180 266 N C 1.923 177.545 175.510 0.186 0.000 1.019 266 N CA 0.423 53.641 53.050 0.281 0.000 0.881 266 N CB -0.489 38.195 38.487 0.329 0.000 0.972 266 N HN 0.285 nan 8.380 nan 0.000 0.435 267 L N 0.710 122.009 121.223 0.126 0.000 1.941 267 L HA -0.222 4.118 4.340 0.000 0.000 0.224 267 L C 1.908 178.790 176.870 0.022 0.000 1.081 267 L CA 1.501 56.361 54.840 0.032 0.000 0.784 267 L CB -0.444 41.551 42.059 -0.107 0.000 0.894 267 L HN 0.115 nan 8.230 nan 0.000 0.436 268 L N -0.481 120.746 121.223 0.007 0.000 2.042 268 L HA -0.272 4.068 4.340 0.000 0.000 0.210 268 L C 2.303 179.198 176.870 0.042 0.000 1.076 268 L CA 1.353 56.199 54.840 0.011 0.000 0.749 268 L CB -0.839 41.221 42.059 0.001 0.000 0.893 268 L HN 0.380 nan 8.230 nan 0.000 0.432 269 D N 0.066 120.514 120.400 0.081 0.000 2.190 269 D HA -0.181 4.460 4.640 0.000 0.000 0.200 269 D C 1.242 177.587 176.300 0.074 0.000 0.992 269 D CA 1.275 55.332 54.000 0.096 0.000 0.854 269 D CB -0.177 40.722 40.800 0.166 0.000 0.936 269 D HN 0.328 nan 8.370 nan 0.000 0.462 270 D N -0.511 119.940 120.400 0.086 0.000 2.342 270 D HA 0.221 4.862 4.640 0.000 0.000 0.221 270 D C 1.462 177.784 176.300 0.037 0.000 1.101 270 D CA 0.437 54.490 54.000 0.088 0.000 0.837 270 D CB 0.338 41.224 40.800 0.143 0.000 0.938 270 D HN 0.152 nan 8.370 nan 0.000 0.508 271 G N 1.432 110.244 108.800 0.019 0.000 2.627 271 G HA2 -0.388 3.572 3.960 0.000 0.000 0.312 271 G HA3 -0.388 3.572 3.960 0.000 0.000 0.312 271 G C 1.199 176.089 174.900 -0.017 0.000 1.299 271 G CA 0.366 45.466 45.100 -0.000 0.000 0.989 271 G HN 0.353 nan 8.290 nan 0.000 0.547 272 L N 0.272 121.482 121.223 -0.023 0.000 2.129 272 L HA -0.145 4.195 4.340 0.000 0.000 0.212 272 L C 3.142 179.968 176.870 -0.072 0.000 1.087 272 L CA 1.629 56.445 54.840 -0.040 0.000 0.757 272 L CB -0.691 41.348 42.059 -0.034 0.000 0.896 272 L HN 0.424 nan 8.230 nan 0.000 0.434 273 V N -0.352 119.513 119.914 -0.081 0.000 2.379 273 V HA -0.143 3.977 4.120 0.000 0.000 0.245 273 V C 2.631 178.595 176.094 -0.216 0.000 1.044 273 V CA 1.820 64.016 62.300 -0.174 0.000 1.036 273 V CB -1.341 30.384 31.823 -0.163 0.000 0.664 273 V HN 0.535 nan 8.190 nan 0.000 0.453 274 G N -0.726 108.012 108.800 -0.104 0.000 2.446 274 G HA2 -0.357 3.604 3.960 0.000 0.000 0.217 274 G HA3 -0.357 3.604 3.960 0.000 0.000 0.217 274 G C 1.560 176.424 174.900 -0.061 0.000 1.168 274 G CA 1.113 46.175 45.100 -0.063 0.000 0.771 274 G HN 0.543 nan 8.290 nan 0.000 0.551 275 Q N -0.400 119.371 119.800 -0.048 0.000 2.084 275 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 275 Q C 2.533 178.509 176.000 -0.040 0.000 0.978 275 Q CA 1.645 57.438 55.803 -0.017 0.000 0.844 275 Q CB -0.278 28.447 28.738 -0.022 0.000 0.898 275 Q HN 0.633 nan 8.270 nan 0.000 0.426 276 Q N 0.054 119.788 119.800 -0.110 0.000 2.112 276 Q HA -0.210 4.131 4.340 0.000 0.000 0.206 276 Q C 2.088 177.953 176.000 -0.226 0.000 0.987 276 Q CA 1.636 57.347 55.803 -0.153 0.000 0.858 276 Q CB -0.084 28.544 28.738 -0.183 0.000 0.905 276 Q HN 0.500 nan 8.270 nan 0.000 0.420 277 L N -0.609 120.402 121.223 -0.354 0.000 2.072 277 L HA -0.131 4.210 4.340 0.000 0.000 0.205 277 L C 2.328 178.893 176.870 -0.508 0.000 1.079 277 L CA 0.921 55.368 54.840 -0.654 0.000 0.752 277 L CB -0.405 40.980 42.059 -1.123 0.000 0.906 277 L HN 0.222 nan 8.230 nan 0.000 0.436 278 F N 0.480 120.239 119.950 -0.318 0.000 2.113 278 F HA -0.207 4.320 4.527 0.000 0.000 0.297 278 F C 2.447 178.217 175.800 -0.050 0.000 1.103 278 F CA 1.329 59.292 58.000 -0.061 0.000 1.248 278 F CB -0.258 38.743 39.000 0.003 0.000 0.999 278 F HN 0.001 nan 8.300 nan 0.000 0.475 279 A N 0.227 123.100 122.820 0.088 0.000 1.933 279 A HA -0.085 4.235 4.320 0.000 0.000 0.218 279 A C 2.473 179.999 177.584 -0.097 0.000 1.175 279 A CA 1.660 53.701 52.037 0.007 0.000 0.628 279 A CB -1.844 17.172 19.000 0.028 0.000 0.814 279 A HN 0.513 nan 8.150 nan 0.000 0.444 280 G N -0.502 108.221 108.800 -0.129 0.000 2.469 280 G HA2 -0.237 3.724 3.960 0.000 0.000 0.220 280 G HA3 -0.237 3.724 3.960 0.000 0.000 0.220 280 G C 1.380 176.204 174.900 -0.127 0.000 1.136 280 G CA 1.124 46.145 45.100 -0.133 0.000 0.759 280 G HN 0.471 nan 8.290 nan 0.000 0.562 281 E N 0.704 120.808 120.200 -0.159 0.000 2.152 281 E HA 0.054 4.405 4.350 0.000 0.000 0.192 281 E C 2.854 179.338 176.600 -0.193 0.000 0.983 281 E CA 0.863 57.175 56.400 -0.146 0.000 0.818 281 E CB -0.491 29.126 29.700 -0.138 0.000 0.758 281 E HN 0.369 nan 8.360 nan 0.000 0.467 282 A N 0.602 123.270 122.820 -0.254 0.000 1.898 282 A HA -0.147 4.173 4.320 0.000 0.000 0.216 282 A C 2.452 179.981 177.584 -0.091 0.000 1.181 282 A CA 1.960 53.887 52.037 -0.182 0.000 0.620 282 A CB -0.940 17.976 19.000 -0.140 0.000 0.819 282 A HN 0.226 nan 8.150 nan 0.000 0.442 283 T N -0.549 113.960 114.554 -0.075 0.000 2.635 283 T HA -0.223 4.127 4.350 0.000 0.000 0.267 283 T C 2.083 176.779 174.700 -0.008 0.000 1.040 283 T CA 1.903 63.981 62.100 -0.035 0.000 1.156 283 T CB -0.286 68.553 68.868 -0.047 0.000 0.863 283 T HN 0.627 nan 8.240 nan 0.000 0.430 284 R N 0.523 120.998 120.500 -0.041 0.000 2.083 284 R HA -0.055 4.285 4.340 0.000 0.000 0.237 284 R C 2.430 178.742 176.300 0.021 0.000 1.137 284 R CA 1.402 57.486 56.100 -0.025 0.000 0.951 284 R CB -0.529 29.738 30.300 -0.054 0.000 0.851 284 R HN 0.371 nan 8.270 nan 0.000 0.434 285 L N 0.360 121.571 121.223 -0.020 0.000 2.042 285 L HA -0.165 4.175 4.340 0.000 0.000 0.210 285 L C 2.778 179.649 176.870 0.002 0.000 1.076 285 L CA 1.414 56.242 54.840 -0.019 0.000 0.749 285 L CB -0.610 41.413 42.059 -0.059 0.000 0.893 285 L HN 0.405 nan 8.230 nan 0.000 0.432 286 A N -0.894 121.927 122.820 0.002 0.000 1.908 286 A HA -0.302 4.018 4.320 0.000 0.000 0.218 286 A C 2.160 179.759 177.584 0.026 0.000 1.181 286 A CA 1.557 53.591 52.037 -0.005 0.000 0.627 286 A CB -0.985 18.008 19.000 -0.012 0.000 0.818 286 A HN 0.464 nan 8.150 nan 0.000 0.445 287 Y N -0.012 120.258 120.300 -0.049 0.000 2.256 287 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 287 Y C 2.257 178.140 175.900 -0.027 0.000 1.155 287 Y CA 2.117 60.196 58.100 -0.035 0.000 1.203 287 Y CB -0.249 38.192 38.460 -0.030 0.000 0.980 287 Y HN 0.308 nan 8.280 nan 0.000 0.530 288 M N -0.274 119.387 119.600 0.102 0.000 2.562 288 M HA -0.028 4.452 4.480 0.000 0.000 0.257 288 M C 0.856 177.144 176.300 -0.021 0.000 1.099 288 M CA 0.773 56.101 55.300 0.047 0.000 1.099 288 M CB -0.367 32.266 32.600 0.055 0.000 1.427 288 M HN 0.164 nan 8.290 nan 0.000 0.489 289 T N -2.350 112.172 114.554 -0.054 0.000 2.828 289 T HA 0.070 4.420 4.350 0.000 0.000 0.290 289 T C 0.759 175.396 174.700 -0.105 0.000 1.019 289 T CA -0.703 61.353 62.100 -0.074 0.000 1.031 289 T CB 1.101 69.909 68.868 -0.101 0.000 1.001 289 T HN 0.091 nan 8.240 nan 0.000 0.531 290 D N 0.152 120.502 120.400 -0.083 0.000 2.117 290 D HA -0.117 4.523 4.640 0.000 0.000 0.198 290 D C 1.853 177.998 176.300 -0.259 0.000 0.982 290 D CA 1.405 55.378 54.000 -0.046 0.000 0.828 290 D CB -0.126 40.776 40.800 0.170 0.000 0.967 290 D HN 0.900 nan 8.370 nan 0.000 0.464 291 E N 0.958 120.713 120.200 -0.743 0.000 2.070 291 E HA -0.212 4.138 4.350 0.000 0.000 0.197 291 E C 1.952 178.435 176.600 -0.196 0.000 1.004 291 E CA 1.464 57.284 56.400 -0.967 0.000 0.805 291 E CB -0.013 29.155 29.700 -0.888 0.000 0.744 291 E HN 0.162 nan 8.360 nan 0.000 0.451 292 A N 0.183 122.897 122.820 -0.177 0.000 2.014 292 A HA -0.071 4.249 4.320 0.000 0.000 0.218 292 A C 2.315 179.817 177.584 -0.137 0.000 1.163 292 A CA 1.214 53.179 52.037 -0.120 0.000 0.652 292 A CB -0.303 18.585 19.000 -0.186 0.000 0.808 292 A HN 0.229 nan 8.150 nan 0.000 0.449 293 V N -0.159 119.672 119.914 -0.137 0.000 2.307 293 V HA -0.197 3.923 4.120 0.000 0.000 0.245 293 V C 2.501 178.578 176.094 -0.028 0.000 1.045 293 V CA 1.889 64.128 62.300 -0.102 0.000 1.024 293 V CB -0.780 31.003 31.823 -0.066 0.000 0.651 293 V HN 0.491 nan 8.190 nan 0.000 0.449 294 E N 0.941 121.149 120.200 0.013 0.000 2.070 294 E HA -0.227 4.123 4.350 0.000 0.000 0.197 294 E C 2.345 178.917 176.600 -0.048 0.000 1.004 294 E CA 1.834 58.232 56.400 -0.004 0.000 0.805 294 E CB -0.693 29.038 29.700 0.051 0.000 0.744 294 E HN 0.607 nan 8.360 nan 0.000 0.451 295 G N 0.538 109.403 108.800 0.108 0.000 2.422 295 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 295 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 295 G C 1.796 176.783 174.900 0.145 0.000 1.146 295 G CA 0.785 46.039 45.100 0.256 0.000 0.769 295 G HN 0.196 nan 8.290 nan 0.000 0.547 296 R N -0.151 120.391 120.500 0.070 0.000 2.090 296 R HA -0.026 4.315 4.340 0.000 0.000 0.228 296 R C 2.138 178.501 176.300 0.106 0.000 1.110 296 R CA 1.275 57.416 56.100 0.068 0.000 0.973 296 R CB -0.133 30.144 30.300 -0.039 0.000 0.869 296 R HN 0.207 nan 8.270 nan 0.000 0.440 297 D N 0.203 120.632 120.400 0.047 0.000 2.078 297 D HA -0.137 4.503 4.640 0.000 0.000 0.193 297 D C 1.680 178.001 176.300 0.034 0.000 0.990 297 D CA 1.785 55.803 54.000 0.030 0.000 0.827 297 D CB -0.339 40.459 40.800 -0.003 0.000 0.975 297 D HN 0.282 nan 8.370 nan 0.000 0.451 298 A N -0.190 122.639 122.820 0.016 0.000 2.024 298 A HA -0.176 4.144 4.320 0.000 0.000 0.220 298 A C 2.082 179.703 177.584 0.062 0.000 1.164 298 A CA 1.090 53.127 52.037 0.000 0.000 0.643 298 A CB -0.913 18.050 19.000 -0.062 0.000 0.806 298 A HN 0.325 nan 8.150 nan 0.000 0.451 299 F N 0.206 120.156 119.950 0.001 0.000 2.128 299 F HA -0.035 4.493 4.527 0.001 0.000 0.295 299 F C 1.806 177.613 175.800 0.011 0.000 1.100 299 F CA 1.556 59.567 58.000 0.017 0.000 1.260 299 F CB -0.259 38.763 39.000 0.035 0.000 1.009 299 F HN 0.130 nan 8.300 nan 0.000 0.476 300 L N 0.013 121.220 121.223 -0.026 0.000 2.056 300 L HA -0.197 4.143 4.340 0.000 0.000 0.207 300 L C 2.191 178.971 176.870 -0.149 0.000 1.078 300 L CA 1.437 56.205 54.840 -0.119 0.000 0.749 300 L CB -0.703 41.376 42.059 0.034 0.000 0.901 300 L HN 0.170 nan 8.230 nan 0.000 0.433 301 Q N -0.336 119.410 119.800 -0.090 0.000 2.444 301 Q HA -0.087 4.254 4.340 0.000 0.000 0.206 301 Q C 0.401 176.341 176.000 -0.099 0.000 0.948 301 Q CA -0.004 55.752 55.803 -0.079 0.000 0.946 301 Q CB 0.265 28.974 28.738 -0.049 0.000 1.027 301 Q HN 0.124 nan 8.270 nan 0.000 0.513 302 K N 0.233 120.543 120.400 -0.150 0.000 3.104 302 K HA -0.243 4.077 4.320 0.000 0.000 0.285 302 K C -0.511 176.044 176.600 -0.075 0.000 1.136 302 K CA 1.031 57.233 56.287 -0.140 0.000 0.842 302 K CB -0.869 31.548 32.500 -0.137 0.000 1.217 302 K HN 0.403 nan 8.250 nan 0.000 0.467 303 R N -0.126 120.339 120.500 -0.059 0.000 2.553 303 R HA 0.529 4.869 4.340 0.000 0.000 0.263 303 R C -2.335 173.943 176.300 -0.036 0.000 1.066 303 R CA -1.808 54.264 56.100 -0.046 0.000 1.135 303 R CB 0.129 30.396 30.300 -0.055 0.000 1.148 303 R HN -0.149 nan 8.270 nan 0.000 0.558 304 P HA 0.195 nan 4.420 nan 0.000 0.276 304 P C -2.487 174.734 177.300 -0.132 0.000 1.230 304 P CA -1.348 61.725 63.100 -0.045 0.000 0.776 304 P CB 0.229 31.909 31.700 -0.033 0.000 0.888 305 P HA 0.222 nan 4.420 nan 0.000 0.275 305 P C -0.798 176.077 177.300 -0.709 0.000 1.228 305 P CA 0.104 62.873 63.100 -0.551 0.000 0.786 305 P CB 0.319 31.531 31.700 -0.814 0.000 0.927 306 D N 1.174 121.165 120.400 -0.681 0.000 2.381 306 D HA 0.257 4.898 4.640 0.000 0.000 0.235 306 D C -0.553 175.515 176.300 -0.387 0.000 1.068 306 D CA -0.497 53.231 54.000 -0.453 0.000 0.832 306 D CB 0.387 41.047 40.800 -0.233 0.000 1.101 306 D HN 0.323 nan 8.370 nan 0.000 0.515 307 W N 2.630 123.995 121.300 0.108 0.000 3.239 307 W HA 0.198 4.858 4.660 0.001 0.000 0.348 307 W C 2.005 178.549 176.519 0.042 0.000 1.183 307 W CA -0.541 56.928 57.345 0.207 0.000 1.819 307 W CB 0.375 29.949 29.460 0.190 0.000 1.091 307 W HN 0.314 nan 8.180 nan 0.000 0.629 308 S N 1.616 117.349 115.700 0.055 0.000 2.370 308 S HA -0.163 4.307 4.470 0.000 0.000 0.226 308 S C -0.358 174.133 174.600 -0.182 0.000 1.033 308 S CA 1.508 59.681 58.200 -0.045 0.000 1.011 308 S CB -1.189 61.966 63.200 -0.075 0.000 0.852 308 S HN 0.160 nan 8.310 nan 0.000 0.457 309 P HA 0.017 nan 4.420 nan 0.000 0.220 309 P C -0.220 176.790 177.300 -0.484 0.000 1.148 309 P CA 0.692 63.435 63.100 -0.596 0.000 0.803 309 P CB -0.046 31.069 31.700 -0.975 0.000 0.782 310 F N 0.921 120.931 119.950 0.099 0.000 2.385 310 F HA 0.414 4.941 4.527 0.000 0.000 0.360 310 F C -1.929 173.871 175.800 0.000 0.000 1.122 310 F CA -2.912 55.145 58.000 0.094 0.000 1.090 310 F CB 0.252 39.360 39.000 0.180 0.000 1.150 310 F HN -0.176 nan 8.300 nan 0.000 0.472 311 P HA 0.352 nan 4.420 nan 0.000 0.278 311 P C -0.815 176.317 177.300 -0.280 0.000 1.266 311 P CA -0.952 62.011 63.100 -0.228 0.000 0.807 311 P CB 0.834 32.285 31.700 -0.416 0.000 1.094 312 R N 0.741 121.152 120.500 -0.148 0.000 2.870 312 R HA 0.257 4.597 4.340 0.000 0.000 0.254 312 R C -0.323 176.013 176.300 0.061 0.000 1.392 312 R CA -0.233 55.857 56.100 -0.017 0.000 1.322 312 R CB -0.993 29.326 30.300 0.032 0.000 1.205 312 R HN 0.441 nan 8.270 nan 0.000 0.597 313 Y N 2.682 123.070 120.300 0.146 0.000 2.578 313 Y HA 0.032 4.582 4.550 0.001 0.000 0.339 313 Y C 0.627 176.630 175.900 0.172 0.000 1.231 313 Y CA 0.251 58.409 58.100 0.097 0.000 1.461 313 Y CB 0.266 38.723 38.460 -0.006 0.000 1.323 313 Y HN 0.352 nan 8.280 nan 0.000 0.590 314 F N 0.000 120.051 119.950 0.169 0.000 2.286 314 F HA 0.000 4.527 4.527 0.001 0.000 0.279 314 F CA 0.000 58.054 58.000 0.091 0.000 1.383 314 F CB 0.000 39.031 39.000 0.052 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574