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_G 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 0.000 175.549 175.510 0.065 0.000 1.280 18 N CA 0.000 53.192 53.050 0.237 0.000 0.885 18 N CB 0.000 38.693 38.487 0.343 0.000 1.341 19 P HA -0.017 nan 4.420 nan 0.000 0.216 19 P C 0.299 177.647 177.300 0.081 0.000 1.150 19 P CA 0.808 63.839 63.100 -0.115 0.000 0.837 19 P CB 0.046 31.586 31.700 -0.266 0.000 0.786 20 F N 1.383 121.343 119.950 0.017 0.000 2.506 20 F HA 0.186 4.713 4.527 0.001 0.000 0.371 20 F C 0.178 176.037 175.800 0.098 0.000 1.078 20 F CA -1.086 56.948 58.000 0.056 0.000 1.195 20 F CB -0.070 38.943 39.000 0.022 0.000 1.099 20 F HN -0.232 nan 8.300 nan 0.000 0.548 21 D N 5.455 125.558 120.400 -0.494 0.000 2.473 21 D HA 0.385 5.025 4.640 0.001 0.000 0.226 21 D C 0.820 176.688 176.300 -0.719 0.000 1.089 21 D CA 0.029 53.765 54.000 -0.441 0.000 0.883 21 D CB 1.284 41.977 40.800 -0.178 0.000 1.029 21 D HN 0.635 nan 8.370 nan 0.000 0.517 22 A N 4.510 126.871 122.820 -0.765 0.000 1.948 22 A HA -0.242 4.078 4.320 0.001 0.000 0.220 22 A C 1.960 179.423 177.584 -0.201 0.000 1.177 22 A CA 1.427 53.189 52.037 -0.458 0.000 0.636 22 A CB -0.355 18.597 19.000 -0.081 0.000 0.815 22 A HN 0.611 nan 8.150 nan 0.000 0.449 23 K N -0.617 119.665 120.400 -0.197 0.000 2.281 23 K HA -0.052 4.268 4.320 0.001 0.000 0.203 23 K C 1.905 178.352 176.600 -0.255 0.000 1.046 23 K CA 0.966 57.154 56.287 -0.166 0.000 0.938 23 K CB -0.233 32.181 32.500 -0.142 0.000 0.737 23 K HN 0.496 nan 8.250 nan 0.000 0.458 24 A N -0.273 122.319 122.820 -0.380 0.000 2.169 24 A HA 0.006 4.327 4.320 0.001 0.000 0.212 24 A C -0.174 176.867 177.584 -0.906 0.000 1.153 24 A CA 0.199 51.799 52.037 -0.728 0.000 0.756 24 A CB -0.041 18.463 19.000 -0.826 0.000 0.813 24 A HN 0.249 nan 8.150 nan 0.000 0.471 25 W N -0.790 120.399 121.300 -0.185 0.000 2.844 25 W HA 0.692 5.352 4.660 0.001 0.000 0.340 25 W C -0.065 176.487 176.519 0.056 0.000 1.093 25 W CA -0.801 56.519 57.345 -0.042 0.000 1.212 25 W CB 1.202 30.641 29.460 -0.035 0.000 1.422 25 W HN -0.192 nan 8.180 nan 0.000 0.515 26 R N 2.102 122.839 120.500 0.396 0.000 2.686 26 R HA 0.497 4.838 4.340 0.001 0.000 0.286 26 R C -0.623 175.849 176.300 0.286 0.000 0.969 26 R CA -1.282 54.987 56.100 0.280 0.000 0.898 26 R CB 1.711 32.086 30.300 0.124 0.000 1.183 26 R HN 0.554 nan 8.270 nan 0.000 0.456 27 L N 1.614 122.941 121.223 0.174 0.000 2.506 27 L HA 0.085 4.426 4.340 0.001 0.000 0.281 27 L C 0.289 177.103 176.870 -0.093 0.000 1.228 27 L CA -0.038 54.760 54.840 -0.069 0.000 0.850 27 L CB 0.270 42.303 42.059 -0.043 0.000 1.110 27 L HN 0.141 nan 8.230 nan 0.000 0.496 28 V N 1.528 121.305 119.914 -0.228 0.000 2.509 28 V HA 0.104 4.224 4.120 0.001 0.000 0.284 28 V C -0.135 175.979 176.094 0.033 0.000 1.047 28 V CA -0.799 61.382 62.300 -0.198 0.000 0.952 28 V CB 1.380 32.801 31.823 -0.670 0.000 0.988 28 V HN 0.600 nan 8.190 nan 0.000 0.469 29 D N 3.491 123.927 120.400 0.059 0.000 2.458 29 D HA 0.400 5.041 4.640 0.001 0.000 0.243 29 D C 1.086 177.412 176.300 0.044 0.000 1.146 29 D CA 1.679 55.713 54.000 0.057 0.000 0.877 29 D CB 1.108 41.934 40.800 0.044 0.000 1.176 29 D HN 0.989 nan 8.370 nan 0.000 0.461 30 G N 1.537 110.302 108.800 -0.058 0.000 2.163 30 G HA2 -0.257 3.703 3.960 0.001 0.000 0.213 30 G HA3 -0.257 3.703 3.960 0.001 0.000 0.213 30 G C 0.354 174.925 174.900 -0.548 0.000 0.991 30 G CA -0.497 44.424 45.100 -0.298 0.000 0.653 30 G HN 0.411 nan 8.290 nan 0.000 0.518 31 F N 1.374 121.290 119.950 -0.056 0.000 2.850 31 F HA 0.302 4.829 4.527 0.001 0.000 0.329 31 F C 1.250 177.031 175.800 -0.033 0.000 1.182 31 F CA -0.126 57.851 58.000 -0.038 0.000 1.270 31 F CB 0.635 39.629 39.000 -0.011 0.000 0.979 31 F HN 0.054 nan 8.300 nan 0.000 0.506 32 D N -0.222 120.215 120.400 0.062 0.000 2.219 32 D HA -0.185 4.456 4.640 0.001 0.000 0.205 32 D C 1.361 177.688 176.300 0.045 0.000 0.970 32 D CA 1.277 55.303 54.000 0.042 0.000 0.851 32 D CB -0.239 40.569 40.800 0.015 0.000 0.943 32 D HN 0.339 nan 8.370 nan 0.000 0.488 33 D N 0.397 120.824 120.400 0.045 0.000 2.363 33 D HA -0.055 4.586 4.640 0.001 0.000 0.220 33 D C 0.354 176.709 176.300 0.092 0.000 0.994 33 D CA 0.030 54.063 54.000 0.055 0.000 0.890 33 D CB -0.364 40.460 40.800 0.041 0.000 0.906 33 D HN 0.229 nan 8.370 nan 0.000 0.530 34 L N 1.354 122.638 121.223 0.101 0.000 2.462 34 L HA 0.120 4.461 4.340 0.001 0.000 0.272 34 L C 1.619 178.537 176.870 0.080 0.000 1.166 34 L CA 0.275 55.170 54.840 0.092 0.000 0.880 34 L CB 0.923 43.025 42.059 0.073 0.000 1.142 34 L HN 0.167 nan 8.230 nan 0.000 0.473 35 T N -3.130 111.492 114.554 0.114 0.000 3.056 35 T HA 0.059 4.410 4.350 0.001 0.000 0.243 35 T C 0.883 175.631 174.700 0.081 0.000 0.995 35 T CA 0.001 62.168 62.100 0.111 0.000 1.091 35 T CB 0.212 69.180 68.868 0.167 0.000 0.990 35 T HN 0.457 nan 8.240 nan 0.000 0.464 36 D N 0.662 121.104 120.400 0.070 0.000 2.369 36 D HA 0.354 4.995 4.640 0.001 0.000 0.211 36 D C -0.055 176.250 176.300 0.008 0.000 1.077 36 D CA 0.054 54.090 54.000 0.060 0.000 0.842 36 D CB 0.670 41.524 40.800 0.090 0.000 0.947 36 D HN 0.356 nan 8.370 nan 0.000 0.509 37 I N 0.597 121.133 120.570 -0.057 0.000 2.722 37 I HA 0.193 4.363 4.170 0.001 0.000 0.295 37 I C 0.001 176.049 176.117 -0.116 0.000 1.161 37 I CA -0.670 60.545 61.300 -0.142 0.000 1.032 37 I CB 1.995 39.853 38.000 -0.237 0.000 1.244 37 I HN -0.219 nan 8.210 nan 0.000 0.421 38 T N 2.004 116.479 114.554 -0.131 0.000 2.918 38 T HA 0.671 5.022 4.350 0.001 0.000 0.286 38 T C -1.252 173.383 174.700 -0.108 0.000 1.026 38 T CA -0.617 61.414 62.100 -0.115 0.000 1.031 38 T CB 2.363 71.194 68.868 -0.062 0.000 1.046 38 T HN 0.387 nan 8.240 nan 0.000 0.479 39 Y N 1.717 121.773 120.300 -0.406 0.000 2.315 39 Y HA 0.502 5.053 4.550 0.001 0.000 0.324 39 Y C -1.475 174.124 175.900 -0.502 0.000 1.062 39 Y CA -1.536 56.312 58.100 -0.419 0.000 1.159 39 Y CB 0.893 39.029 38.460 -0.540 0.000 1.145 39 Y HN 0.979 nan 8.280 nan 0.000 0.442 40 H N 2.990 121.982 119.070 -0.131 0.000 2.690 40 H HA 0.720 5.277 4.556 0.001 0.000 0.368 40 H C -0.894 174.466 175.328 0.054 0.000 1.150 40 H CA -1.024 54.986 56.048 -0.063 0.000 1.174 40 H CB 1.727 31.509 29.762 0.032 0.000 1.684 40 H HN 0.492 nan 8.280 nan 0.000 0.538 41 R N 1.048 121.714 120.500 0.278 0.000 2.589 41 R HA 0.246 4.586 4.340 0.001 0.000 0.293 41 R C -0.887 175.702 176.300 0.483 0.000 0.963 41 R CA -0.629 55.674 56.100 0.339 0.000 0.905 41 R CB 0.544 30.905 30.300 0.103 0.000 1.144 41 R HN 0.761 nan 8.270 nan 0.000 0.459 42 H N 3.644 122.853 119.070 0.231 0.000 2.790 42 H HA 0.016 4.573 4.556 0.001 0.000 0.358 42 H C 1.100 176.342 175.328 -0.143 0.000 1.103 42 H CA 0.867 56.757 56.048 -0.263 0.000 1.426 42 H CB 1.291 30.805 29.762 -0.414 0.000 1.424 42 H HN 0.577 nan 8.280 nan 0.000 0.599 43 V N 1.629 121.149 119.914 -0.657 0.000 2.392 43 V HA -0.185 3.936 4.120 0.001 0.000 0.249 43 V C 1.012 176.996 176.094 -0.183 0.000 1.059 43 V CA 2.097 64.177 62.300 -0.366 0.000 1.051 43 V CB -0.086 31.498 31.823 -0.397 0.000 0.658 43 V HN 0.679 nan 8.190 nan 0.000 0.455 44 D N -0.855 119.492 120.400 -0.089 0.000 2.766 44 D HA 0.137 4.777 4.640 0.001 0.000 0.284 44 D C 0.269 176.663 176.300 0.157 0.000 1.050 44 D CA 0.469 54.514 54.000 0.075 0.000 0.945 44 D CB 0.145 40.983 40.800 0.063 0.000 1.272 44 D HN 0.516 nan 8.370 nan 0.000 0.482 45 D N 0.722 121.312 120.400 0.317 0.000 2.354 45 D HA 0.351 4.992 4.640 0.001 0.000 0.247 45 D C 0.184 176.513 176.300 0.048 0.000 1.138 45 D CA -0.347 53.674 54.000 0.035 0.000 0.958 45 D CB 0.983 41.647 40.800 -0.226 0.000 1.144 45 D HN -0.093 nan 8.370 nan 0.000 0.458 46 A N 0.967 123.800 122.820 0.022 0.000 3.029 46 A HA 0.357 4.677 4.320 0.001 0.000 0.251 46 A C -0.102 177.522 177.584 0.067 0.000 1.749 46 A CA -0.021 52.045 52.037 0.048 0.000 1.386 46 A CB -0.744 18.275 19.000 0.032 0.000 1.043 46 A HN 0.346 nan 8.150 nan 0.000 0.638 47 T N 0.139 114.759 114.554 0.110 0.000 2.916 47 T HA 0.537 4.888 4.350 0.001 0.000 0.298 47 T C -0.252 174.659 174.700 0.351 0.000 1.031 47 T CA -0.369 61.836 62.100 0.175 0.000 0.993 47 T CB 1.703 70.631 68.868 0.100 0.000 1.045 47 T HN 0.704 nan 8.240 nan 0.000 0.454 48 V N 0.856 120.974 119.914 0.338 0.000 2.881 48 V HA 0.806 4.927 4.120 0.001 0.000 0.316 48 V C -0.341 175.902 176.094 0.249 0.000 1.070 48 V CA -1.328 61.196 62.300 0.375 0.000 0.976 48 V CB 1.900 33.935 31.823 0.353 0.000 1.038 48 V HN 0.870 nan 8.190 nan 0.000 0.446 49 R N 1.566 122.070 120.500 0.007 0.000 2.439 49 R HA 0.768 5.108 4.340 0.001 0.000 0.310 49 R C -1.996 174.253 176.300 -0.085 0.000 0.955 49 R CA -0.426 55.502 56.100 -0.287 0.000 0.853 49 R CB 1.912 31.549 30.300 -1.104 0.000 1.171 49 R HN 0.749 nan 8.270 nan 0.000 0.449 50 V N 3.429 123.285 119.914 -0.097 0.000 2.444 50 V HA 0.763 4.884 4.120 0.001 0.000 0.294 50 V C -0.663 175.318 176.094 -0.188 0.000 1.022 50 V CA -0.656 61.548 62.300 -0.159 0.000 0.850 50 V CB 1.527 33.204 31.823 -0.243 0.000 0.992 50 V HN 0.920 nan 8.190 nan 0.000 0.426 51 A N 4.269 126.953 122.820 -0.226 0.000 2.455 51 A HA 0.846 5.167 4.320 0.001 0.000 0.300 51 A C -0.915 176.528 177.584 -0.234 0.000 1.040 51 A CA -0.547 51.386 52.037 -0.174 0.000 0.697 51 A CB 0.907 19.846 19.000 -0.102 0.000 1.265 51 A HN 0.590 nan 8.150 nan 0.000 0.407 52 F N 1.592 121.508 119.950 -0.057 0.000 2.572 52 F HA 0.145 4.672 4.527 0.001 0.000 0.370 52 F C 1.306 177.071 175.800 -0.058 0.000 1.103 52 F CA 0.947 58.903 58.000 -0.073 0.000 1.286 52 F CB 0.718 39.649 39.000 -0.114 0.000 1.105 52 F HN 0.692 nan 8.300 nan 0.000 0.583 53 N N 2.639 121.408 118.700 0.115 0.000 2.553 53 N HA 0.217 4.957 4.740 0.001 0.000 0.298 53 N C -0.750 174.786 175.510 0.045 0.000 1.596 53 N CA -0.232 52.844 53.050 0.044 0.000 0.910 53 N CB 0.166 38.651 38.487 -0.003 0.000 1.336 53 N HN 0.454 nan 8.380 nan 0.000 0.497 54 R N 0.418 120.952 120.500 0.057 0.000 2.881 54 R HA 0.261 4.602 4.340 0.001 0.000 0.331 54 R C -1.835 174.453 176.300 -0.021 0.000 1.207 54 R CA -1.222 54.889 56.100 0.017 0.000 1.265 54 R CB 1.011 31.327 30.300 0.027 0.000 1.351 54 R HN 0.193 nan 8.270 nan 0.000 0.613 55 P HA -0.167 nan 4.420 nan 0.000 0.221 55 P C 0.202 177.449 177.300 -0.088 0.000 1.145 55 P CA 1.245 64.308 63.100 -0.062 0.000 0.795 55 P CB 0.451 32.098 31.700 -0.088 0.000 0.775 56 E N 0.347 120.501 120.200 -0.077 0.000 2.204 56 E HA -0.098 4.253 4.350 0.001 0.000 0.195 56 E C 1.478 178.024 176.600 -0.089 0.000 0.990 56 E CA 1.054 57.405 56.400 -0.082 0.000 0.821 56 E CB -1.061 28.600 29.700 -0.065 0.000 0.750 56 E HN 0.285 nan 8.360 nan 0.000 0.477 57 V N -2.330 117.530 119.914 -0.089 0.000 2.982 57 V HA 0.437 4.557 4.120 0.001 0.000 0.368 57 V C 0.032 176.041 176.094 -0.141 0.000 1.350 57 V CA -0.735 61.498 62.300 -0.111 0.000 1.251 57 V CB -0.480 31.284 31.823 -0.100 0.000 1.284 57 V HN 0.055 nan 8.190 nan 0.000 0.533 58 R N 1.665 122.089 120.500 -0.126 0.000 3.651 58 R HA -0.210 4.131 4.340 0.001 0.000 0.292 58 R C 0.631 176.840 176.300 -0.152 0.000 1.161 58 R CA 0.859 56.884 56.100 -0.124 0.000 0.787 58 R CB -2.613 27.576 30.300 -0.184 0.000 1.249 58 R HN 0.774 nan 8.270 nan 0.000 0.476 59 N N -2.926 115.692 118.700 -0.137 0.000 2.725 59 N HA -0.228 4.513 4.740 0.001 0.000 0.249 59 N C -0.180 175.111 175.510 -0.366 0.000 1.103 59 N CA 1.320 54.262 53.050 -0.179 0.000 0.707 59 N CB -1.075 37.323 38.487 -0.149 0.000 1.043 59 N HN 0.641 nan 8.380 nan 0.000 0.553 60 A N 0.406 123.044 122.820 -0.303 0.000 2.498 60 A HA 0.359 4.680 4.320 0.001 0.000 0.239 60 A C 0.450 177.879 177.584 -0.257 0.000 1.068 60 A CA -0.045 51.756 52.037 -0.394 0.000 0.766 60 A CB -0.130 18.687 19.000 -0.305 0.000 1.003 60 A HN 0.315 nan 8.150 nan 0.000 0.497 61 F N 1.220 121.045 119.950 -0.207 0.000 2.410 61 F HA 0.669 5.196 4.527 0.001 0.000 0.349 61 F C 0.507 176.293 175.800 -0.023 0.000 1.117 61 F CA -1.243 56.718 58.000 -0.066 0.000 1.104 61 F CB 0.716 39.716 39.000 0.001 0.000 1.122 61 F HN 0.736 nan 8.300 nan 0.000 0.483 62 R N 3.041 123.680 120.500 0.232 0.000 2.607 62 R HA 0.592 4.933 4.340 0.001 0.000 0.261 62 R C -2.391 174.038 176.300 0.215 0.000 1.051 62 R CA -1.751 54.459 56.100 0.183 0.000 1.110 62 R CB -0.034 30.339 30.300 0.121 0.000 1.158 62 R HN 0.268 nan 8.270 nan 0.000 0.543 63 P HA -0.220 nan 4.420 nan 0.000 0.216 63 P C 0.834 178.235 177.300 0.168 0.000 1.150 63 P CA 1.537 64.738 63.100 0.169 0.000 0.843 63 P CB -0.096 31.689 31.700 0.143 0.000 0.787 64 H N -0.711 118.410 119.070 0.086 0.000 2.387 64 H HA -0.085 4.471 4.556 0.001 0.000 0.299 64 H C 1.552 176.918 175.328 0.064 0.000 1.090 64 H CA 2.222 58.311 56.048 0.069 0.000 1.332 64 H CB -0.833 28.961 29.762 0.053 0.000 1.386 64 H HN -0.028 nan 8.280 nan 0.000 0.516 65 T N -0.175 114.381 114.554 0.003 0.000 2.684 65 T HA -0.155 4.196 4.350 0.001 0.000 0.267 65 T C 2.269 176.913 174.700 -0.092 0.000 1.036 65 T CA 1.651 63.740 62.100 -0.017 0.000 1.148 65 T CB -0.643 68.350 68.868 0.209 0.000 0.863 65 T HN 0.166 nan 8.240 nan 0.000 0.436 66 V N 2.338 122.201 119.914 -0.086 0.000 2.287 66 V HA -0.202 3.919 4.120 0.001 0.000 0.248 66 V C 2.433 178.327 176.094 -0.333 0.000 1.053 66 V CA 1.769 63.904 62.300 -0.274 0.000 1.027 66 V CB -0.688 30.933 31.823 -0.336 0.000 0.646 66 V HN 0.421 nan 8.190 nan 0.000 0.447 67 D N 0.056 120.354 120.400 -0.169 0.000 2.116 67 D HA -0.189 4.452 4.640 0.001 0.000 0.193 67 D C 2.238 178.494 176.300 -0.073 0.000 0.998 67 D CA 1.622 55.601 54.000 -0.035 0.000 0.836 67 D CB -0.200 40.634 40.800 0.056 0.000 0.951 67 D HN 0.585 nan 8.370 nan 0.000 0.449 68 E N 0.070 120.155 120.200 -0.192 0.000 2.051 68 E HA -0.155 4.196 4.350 0.001 0.000 0.192 68 E C 2.171 178.658 176.600 -0.188 0.000 0.991 68 E CA 0.244 56.538 56.400 -0.177 0.000 0.799 68 E CB -0.136 29.406 29.700 -0.264 0.000 0.748 68 E HN 0.087 nan 8.360 nan 0.000 0.449 69 L N 0.648 121.726 121.223 -0.241 0.000 2.013 69 L HA -0.241 4.099 4.340 0.001 0.000 0.212 69 L C 2.220 178.938 176.870 -0.253 0.000 1.073 69 L CA 1.816 56.470 54.840 -0.310 0.000 0.753 69 L CB -0.877 40.980 42.059 -0.336 0.000 0.890 69 L HN 0.147 nan 8.230 nan 0.000 0.432 70 Y N -0.008 120.120 120.300 -0.285 0.000 2.070 70 Y HA -0.305 4.246 4.550 0.001 0.000 0.280 70 Y C 2.885 178.714 175.900 -0.119 0.000 1.148 70 Y CA 2.135 60.112 58.100 -0.204 0.000 1.125 70 Y CB -0.191 38.151 38.460 -0.197 0.000 0.975 70 Y HN 0.113 nan 8.280 nan 0.000 0.492 71 R N -0.320 120.271 120.500 0.151 0.000 2.094 71 R HA -0.207 4.133 4.340 0.001 0.000 0.239 71 R C 2.168 178.476 176.300 0.014 0.000 1.137 71 R CA 1.964 58.159 56.100 0.158 0.000 0.943 71 R CB -0.941 29.473 30.300 0.190 0.000 0.850 71 R HN 0.340 nan 8.270 nan 0.000 0.433 72 V N 1.452 121.230 119.914 -0.227 0.000 2.307 72 V HA -0.239 3.882 4.120 0.001 0.000 0.245 72 V C 2.494 178.223 176.094 -0.608 0.000 1.045 72 V CA 1.581 63.473 62.300 -0.680 0.000 1.024 72 V CB -0.397 30.858 31.823 -0.948 0.000 0.651 72 V HN 0.304 nan 8.190 nan 0.000 0.449 73 L N -0.149 120.798 121.223 -0.459 0.000 2.046 73 L HA -0.213 4.128 4.340 0.001 0.000 0.208 73 L C 2.424 179.135 176.870 -0.266 0.000 1.077 73 L CA 1.941 56.564 54.840 -0.361 0.000 0.747 73 L CB -0.708 41.135 42.059 -0.360 0.000 0.896 73 L HN 0.394 nan 8.230 nan 0.000 0.432 74 D N -0.729 119.495 120.400 -0.293 0.000 2.123 74 D HA -0.266 4.375 4.640 0.001 0.000 0.196 74 D C 2.157 178.451 176.300 -0.011 0.000 0.992 74 D CA 1.234 55.127 54.000 -0.178 0.000 0.833 74 D CB -0.071 40.647 40.800 -0.138 0.000 0.954 74 D HN 0.301 nan 8.370 nan 0.000 0.455 75 H N 0.021 119.074 119.070 -0.027 0.000 2.353 75 H HA -0.060 4.497 4.556 0.001 0.000 0.300 75 H C 1.753 177.137 175.328 0.092 0.000 1.090 75 H CA 1.809 57.923 56.048 0.110 0.000 1.327 75 H CB -0.097 29.850 29.762 0.308 0.000 1.383 75 H HN 0.170 nan 8.280 nan 0.000 0.508 76 A N 1.612 124.491 122.820 0.098 0.000 1.930 76 A HA -0.161 4.160 4.320 0.001 0.000 0.217 76 A C 2.627 180.210 177.584 -0.002 0.000 1.175 76 A CA 1.410 53.504 52.037 0.096 0.000 0.627 76 A CB -0.696 18.347 19.000 0.072 0.000 0.815 76 A HN 0.506 nan 8.150 nan 0.000 0.443 77 R N -0.565 119.912 120.500 -0.038 0.000 2.091 77 R HA -0.096 4.245 4.340 0.001 0.000 0.238 77 R C 1.696 177.980 176.300 -0.027 0.000 1.136 77 R CA 2.048 58.130 56.100 -0.029 0.000 0.959 77 R CB -0.285 29.991 30.300 -0.040 0.000 0.856 77 R HN 0.525 nan 8.270 nan 0.000 0.437 78 M N 0.515 120.080 119.600 -0.059 0.000 2.561 78 M HA 0.094 4.575 4.480 0.001 0.000 0.238 78 M C -0.067 176.173 176.300 -0.101 0.000 1.131 78 M CA 0.152 55.412 55.300 -0.066 0.000 1.046 78 M CB 0.769 33.336 32.600 -0.056 0.000 1.532 78 M HN -0.058 nan 8.290 nan 0.000 0.497 79 S N 3.014 118.640 115.700 -0.124 0.000 2.400 79 S HA 0.158 4.628 4.470 0.001 0.000 0.295 79 S C -1.412 173.173 174.600 -0.026 0.000 1.113 79 S CA -1.082 57.060 58.200 -0.096 0.000 1.064 79 S CB 0.415 63.568 63.200 -0.078 0.000 0.990 79 S HN 0.196 nan 8.310 nan 0.000 0.502 80 P HA -0.101 nan 4.420 nan 0.000 0.225 80 P C 0.482 177.787 177.300 0.009 0.000 1.148 80 P CA 0.967 64.065 63.100 -0.002 0.000 0.779 80 P CB 0.064 31.763 31.700 -0.002 0.000 0.780 81 D N -0.911 119.499 120.400 0.017 0.000 2.340 81 D HA 0.048 4.689 4.640 0.001 0.000 0.217 81 D C 0.237 176.561 176.300 0.039 0.000 1.081 81 D CA -0.244 53.772 54.000 0.027 0.000 0.842 81 D CB -0.189 40.630 40.800 0.032 0.000 0.934 81 D HN 0.003 nan 8.370 nan 0.000 0.511 82 V N 0.897 120.836 119.914 0.041 0.000 2.370 82 V HA 0.568 4.689 4.120 0.001 0.000 0.283 82 V C 1.247 177.367 176.094 0.043 0.000 1.023 82 V CA -0.347 61.989 62.300 0.060 0.000 0.857 82 V CB 1.591 33.465 31.823 0.084 0.000 0.985 82 V HN 0.234 nan 8.190 nan 0.000 0.443 83 G N 3.744 112.569 108.800 0.042 0.000 2.709 83 G HA2 0.276 4.236 3.960 0.001 0.000 0.208 83 G HA3 0.276 4.236 3.960 0.001 0.000 0.208 83 G C 0.191 175.110 174.900 0.032 0.000 1.129 83 G CA 0.278 45.394 45.100 0.027 0.000 0.793 83 G HN 0.491 nan 8.290 nan 0.000 0.524 84 V N 0.724 120.670 119.914 0.053 0.000 2.789 84 V HA 0.498 4.618 4.120 0.001 0.000 0.311 84 V C -0.854 175.290 176.094 0.083 0.000 1.073 84 V CA -0.764 61.573 62.300 0.061 0.000 0.921 84 V CB 2.413 34.277 31.823 0.068 0.000 1.009 84 V HN -0.065 nan 8.190 nan 0.000 0.426 85 V N 5.288 125.239 119.914 0.062 0.000 2.398 85 V HA 0.466 4.587 4.120 0.001 0.000 0.286 85 V C -0.630 175.495 176.094 0.051 0.000 1.026 85 V CA -0.639 61.696 62.300 0.059 0.000 0.868 85 V CB 1.545 33.374 31.823 0.010 0.000 0.982 85 V HN 0.529 nan 8.190 nan 0.000 0.443 86 L N 5.792 127.054 121.223 0.066 0.000 2.262 86 L HA 0.515 4.856 4.340 0.001 0.000 0.288 86 L C -0.439 176.431 176.870 0.000 0.000 1.035 86 L CA -0.126 54.739 54.840 0.041 0.000 0.820 86 L CB 1.101 43.214 42.059 0.089 0.000 1.204 86 L HN 0.580 nan 8.230 nan 0.000 0.424 87 L N 4.024 125.250 121.223 0.004 0.000 2.287 87 L HA 0.777 5.118 4.340 0.001 0.000 0.287 87 L C 0.032 176.984 176.870 0.136 0.000 1.022 87 L CA 0.650 55.518 54.840 0.046 0.000 0.814 87 L CB 1.569 43.671 42.059 0.072 0.000 1.217 87 L HN 0.679 nan 8.230 nan 0.000 0.420 88 T N 2.393 117.087 114.554 0.233 0.000 2.626 88 T HA 0.811 5.162 4.350 0.001 0.000 0.299 88 T C -0.964 174.023 174.700 0.478 0.000 1.181 88 T CA -0.165 62.154 62.100 0.364 0.000 1.053 88 T CB 1.230 70.169 68.868 0.117 0.000 1.566 88 T HN 0.803 nan 8.240 nan 0.000 0.486 89 G N 1.464 110.529 108.800 0.441 0.000 2.591 89 G HA2 0.577 4.538 3.960 0.001 0.000 0.306 89 G HA3 0.577 4.538 3.960 0.001 0.000 0.306 89 G C -1.079 173.952 174.900 0.219 0.000 1.334 89 G CA -0.601 44.693 45.100 0.324 0.000 0.981 89 G HN 0.640 nan 8.290 nan 0.000 0.491 90 N N -0.309 118.471 118.700 0.133 0.000 2.483 90 N HA 0.727 5.468 4.740 0.001 0.000 0.269 90 N C 0.531 176.126 175.510 0.141 0.000 1.209 90 N CA 0.506 53.610 53.050 0.089 0.000 0.969 90 N CB 1.856 40.324 38.487 -0.032 0.000 1.173 90 N HN 0.948 nan 8.380 nan 0.000 0.475 91 G N -0.312 108.580 108.800 0.154 0.000 2.427 91 G HA2 0.373 4.333 3.960 0.001 0.000 0.306 91 G HA3 0.373 4.333 3.960 0.001 0.000 0.306 91 G C -3.070 171.603 174.900 -0.380 0.000 1.280 91 G CA -0.526 44.492 45.100 -0.137 0.000 0.837 91 G HN 0.383 nan 8.290 nan 0.000 0.482 92 P HA 0.428 nan 4.420 nan 0.000 0.293 92 P C 0.012 176.971 177.300 -0.568 0.000 1.304 92 P CA -0.302 62.022 63.100 -1.294 0.000 0.767 92 P CB 1.011 31.626 31.700 -1.807 0.000 1.247 93 S N 0.314 115.741 115.700 -0.454 0.000 2.498 93 S HA 0.135 4.605 4.470 0.001 0.000 0.281 93 S C -1.472 172.995 174.600 -0.222 0.000 1.265 93 S CA -1.033 57.013 58.200 -0.257 0.000 1.071 93 S CB -0.558 62.523 63.200 -0.197 0.000 0.894 93 S HN 0.191 nan 8.310 nan 0.000 0.491 94 P HA -0.025 nan 4.420 nan 0.000 0.225 94 P C 1.015 178.255 177.300 -0.100 0.000 1.148 94 P CA 0.774 63.802 63.100 -0.120 0.000 0.779 94 P CB 0.175 31.823 31.700 -0.087 0.000 0.780 95 K N 0.340 120.679 120.400 -0.101 0.000 2.067 95 K HA -0.088 4.232 4.320 0.001 0.000 0.203 95 K C 0.728 177.277 176.600 -0.084 0.000 1.048 95 K CA 1.697 57.934 56.287 -0.083 0.000 0.954 95 K CB 0.060 32.514 32.500 -0.076 0.000 0.737 95 K HN 0.070 nan 8.250 nan 0.000 0.444 96 D N -2.586 117.752 120.400 -0.104 0.000 2.539 96 D HA 0.142 4.782 4.640 0.001 0.000 0.232 96 D C 0.754 176.983 176.300 -0.118 0.000 1.256 96 D CA 0.414 54.360 54.000 -0.091 0.000 0.810 96 D CB 0.575 41.331 40.800 -0.072 0.000 1.090 96 D HN 0.316 nan 8.370 nan 0.000 0.519 97 G N -0.190 108.498 108.800 -0.186 0.000 2.168 97 G HA2 -0.165 3.796 3.960 0.001 0.000 0.263 97 G HA3 -0.165 3.796 3.960 0.001 0.000 0.263 97 G C 0.695 175.358 174.900 -0.396 0.000 0.977 97 G CA 0.113 45.045 45.100 -0.279 0.000 0.659 97 G HN 0.821 nan 8.290 nan 0.000 0.533 98 G N -1.017 107.616 108.800 -0.278 0.000 2.467 98 G HA2 0.433 4.393 3.960 0.001 0.000 0.257 98 G HA3 0.433 4.393 3.960 0.001 0.000 0.257 98 G C -0.200 174.535 174.900 -0.274 0.000 1.227 98 G CA -0.551 44.441 45.100 -0.179 0.000 0.835 98 G HN 0.323 nan 8.290 nan 0.000 0.556 99 W N 0.455 121.711 121.300 -0.074 0.000 2.469 99 W HA 0.599 5.260 4.660 0.001 0.000 0.320 99 W C 0.166 176.755 176.519 0.116 0.000 1.086 99 W CA -0.363 56.945 57.345 -0.062 0.000 1.211 99 W CB 2.206 31.509 29.460 -0.261 0.000 1.298 99 W HN 0.725 nan 8.180 nan 0.000 0.525 100 A N 3.471 126.517 122.820 0.377 0.000 2.422 100 A HA 0.495 4.815 4.320 0.001 0.000 0.302 100 A C -0.525 177.233 177.584 0.291 0.000 1.041 100 A CA -0.613 51.608 52.037 0.307 0.000 0.708 100 A CB 0.820 19.920 19.000 0.167 0.000 1.257 100 A HN 0.693 nan 8.150 nan 0.000 0.414 101 F N 2.176 122.196 119.950 0.117 0.000 2.074 101 F HA 0.311 4.839 4.527 0.001 0.000 0.290 101 F C 0.712 176.541 175.800 0.048 0.000 1.118 101 F CA 0.655 58.712 58.000 0.095 0.000 1.199 101 F CB -0.015 38.999 39.000 0.024 0.000 1.012 101 F HN 0.913 nan 8.300 nan 0.000 0.472 102 C N 0.953 119.978 119.300 -0.459 0.000 3.218 102 C HA 0.424 4.885 4.460 0.001 0.000 0.420 102 C C 0.472 175.241 174.990 -0.368 0.000 0.987 102 C CA -0.165 58.415 59.018 -0.730 0.000 1.196 102 C CB 0.188 27.063 27.740 -1.442 0.000 1.576 102 C HN 0.589 nan 8.230 nan 0.000 0.594 103 S N 3.635 119.110 115.700 -0.375 0.000 2.597 103 S HA 0.588 5.059 4.470 0.001 0.000 0.224 103 S C 0.987 175.371 174.600 -0.360 0.000 0.955 103 S CA 0.904 58.942 58.200 -0.270 0.000 0.933 103 S CB -0.086 62.953 63.200 -0.268 0.000 0.788 103 S HN 2.707 nan 8.310 nan 0.000 0.488 104 G N 0.635 109.104 108.800 -0.550 0.000 2.615 104 G HA2 0.158 4.119 3.960 0.001 0.000 0.218 104 G HA3 0.158 4.119 3.960 0.001 0.000 0.218 104 G C 0.101 174.177 174.900 -1.373 0.000 1.339 104 G CA -0.622 43.999 45.100 -0.798 0.000 0.884 104 G HN 1.156 nan 8.290 nan 0.000 0.559 105 G N -0.199 107.954 108.800 -1.078 0.000 2.380 105 G HA2 0.421 4.381 3.960 0.001 0.000 0.242 105 G HA3 0.421 4.381 3.960 0.001 0.000 0.242 105 G C 0.158 174.798 174.900 -0.434 0.000 1.298 105 G CA 0.839 45.487 45.100 -0.753 0.000 0.878 105 G HN 0.773 nan 8.290 nan 0.000 0.542 106 D N 1.111 121.335 120.400 -0.294 0.000 2.434 106 D HA 0.082 4.722 4.640 0.001 0.000 0.252 106 D C 0.511 176.743 176.300 -0.112 0.000 1.185 106 D CA 0.538 54.437 54.000 -0.168 0.000 0.886 106 D CB 0.864 41.618 40.800 -0.076 0.000 1.148 106 D HN 0.408 nan 8.370 nan 0.000 0.483 135 H N 0.350 119.407 119.070 -0.022 0.000 2.456 135 H HA -0.041 4.516 4.556 0.001 0.000 0.296 135 H C 1.924 177.217 175.328 -0.059 0.000 1.079 135 H CA 2.135 58.151 56.048 -0.054 0.000 1.322 135 H CB 0.283 30.007 29.762 -0.064 0.000 1.388 135 H HN 0.331 nan 8.280 nan 0.000 0.538 136 I N 0.151 120.706 120.570 -0.025 0.000 2.394 136 I HA -0.187 3.983 4.170 0.001 0.000 0.251 136 I C 2.085 178.176 176.117 -0.043 0.000 1.136 136 I CA 0.802 62.007 61.300 -0.158 0.000 1.425 136 I CB -0.339 37.492 38.000 -0.281 0.000 1.079 136 I HN 0.218 nan 8.210 nan 0.000 0.425 137 L N -0.231 121.012 121.223 0.032 0.000 2.083 137 L HA -0.206 4.134 4.340 0.001 0.000 0.209 137 L C 2.346 179.244 176.870 0.048 0.000 1.083 137 L CA 1.390 56.264 54.840 0.056 0.000 0.752 137 L CB -0.876 41.231 42.059 0.080 0.000 0.899 137 L HN 0.279 nan 8.230 nan 0.000 0.433 138 E N -0.140 120.119 120.200 0.097 0.000 2.077 138 E HA -0.185 4.165 4.350 0.001 0.000 0.193 138 E C 2.314 179.009 176.600 0.157 0.000 0.989 138 E CA 1.255 57.758 56.400 0.172 0.000 0.800 138 E CB -0.103 29.756 29.700 0.264 0.000 0.746 138 E HN 0.279 nan 8.360 nan 0.000 0.452 139 V N 1.444 121.400 119.914 0.070 0.000 2.295 139 V HA -0.290 3.831 4.120 0.001 0.000 0.246 139 V C 2.315 178.321 176.094 -0.147 0.000 1.049 139 V CA 1.785 64.049 62.300 -0.060 0.000 1.024 139 V CB -0.531 31.203 31.823 -0.147 0.000 0.648 139 V HN 0.260 nan 8.190 nan 0.000 0.447 140 Q N -0.395 119.323 119.800 -0.137 0.000 2.045 140 Q HA -0.263 4.077 4.340 0.001 0.000 0.206 140 Q C 2.538 178.288 176.000 -0.416 0.000 0.991 140 Q CA 1.984 57.653 55.803 -0.224 0.000 0.851 140 Q CB -0.268 28.389 28.738 -0.135 0.000 0.911 140 Q HN 0.565 nan 8.270 nan 0.000 0.418 141 R N 0.261 120.522 120.500 -0.399 0.000 2.081 141 R HA -0.103 4.238 4.340 0.001 0.000 0.235 141 R C 2.414 178.292 176.300 -0.704 0.000 1.131 141 R CA 0.888 56.539 56.100 -0.748 0.000 0.960 141 R CB -0.449 29.608 30.300 -0.405 0.000 0.856 141 R HN 0.314 nan 8.270 nan 0.000 0.436 142 L N 0.828 121.862 121.223 -0.314 0.000 2.013 142 L HA -0.246 4.094 4.340 0.001 0.000 0.212 142 L C 2.279 179.010 176.870 -0.231 0.000 1.073 142 L CA 1.691 56.387 54.840 -0.241 0.000 0.753 142 L CB -0.244 41.609 42.059 -0.344 0.000 0.890 142 L HN 0.231 nan 8.230 nan 0.000 0.432 143 I N -0.711 119.702 120.570 -0.262 0.000 2.226 143 I HA -0.295 3.875 4.170 0.001 0.000 0.245 143 I C 2.689 178.689 176.117 -0.195 0.000 1.100 143 I CA 0.885 62.066 61.300 -0.199 0.000 1.374 143 I CB -0.252 37.638 38.000 -0.182 0.000 1.057 143 I HN 0.224 nan 8.210 nan 0.000 0.413 144 R N 1.041 121.320 120.500 -0.368 0.000 2.075 144 R HA -0.102 4.239 4.340 0.001 0.000 0.232 144 R C 1.846 178.176 176.300 0.051 0.000 1.126 144 R CA 1.830 57.718 56.100 -0.353 0.000 0.963 144 R CB -0.746 29.075 30.300 -0.797 0.000 0.858 144 R HN 0.378 nan 8.270 nan 0.000 0.435 145 F N 0.272 120.248 119.950 0.043 0.000 2.698 145 F HA 0.194 4.721 4.527 0.001 0.000 0.295 145 F C 1.072 177.027 175.800 0.258 0.000 1.124 145 F CA -0.693 57.401 58.000 0.156 0.000 1.426 145 F CB -0.132 38.895 39.000 0.045 0.000 1.120 145 F HN -0.023 nan 8.300 nan 0.000 0.583 146 M N 3.752 123.510 119.600 0.263 0.000 2.238 146 M HA 0.177 4.657 4.480 0.001 0.000 0.350 146 M C -2.189 174.207 176.300 0.161 0.000 1.321 146 M CA -1.516 53.893 55.300 0.180 0.000 1.097 146 M CB 0.343 32.967 32.600 0.040 0.000 1.713 146 M HN -0.263 nan 8.290 nan 0.000 0.455 147 P HA 0.094 nan 4.420 nan 0.000 0.261 147 P C -1.341 175.902 177.300 -0.095 0.000 1.650 147 P CA 0.478 63.550 63.100 -0.045 0.000 0.846 147 P CB -0.592 31.170 31.700 0.103 0.000 1.758 148 K N -1.076 119.284 120.400 -0.066 0.000 2.536 148 K HA 0.451 4.771 4.320 0.001 0.000 0.269 148 K C -0.795 175.785 176.600 -0.034 0.000 0.965 148 K CA -1.235 55.026 56.287 -0.043 0.000 0.860 148 K CB 1.794 34.289 32.500 -0.008 0.000 1.423 148 K HN -0.315 nan 8.250 nan 0.000 0.438 149 V N 1.697 121.603 119.914 -0.014 0.000 2.555 149 V HA 0.142 4.262 4.120 0.001 0.000 0.286 149 V C -0.110 175.994 176.094 0.016 0.000 1.044 149 V CA -0.620 61.684 62.300 0.006 0.000 1.026 149 V CB 1.091 32.931 31.823 0.028 0.000 0.981 149 V HN 0.449 nan 8.190 nan 0.000 0.480 150 V N 6.561 126.481 119.914 0.010 0.000 2.357 150 V HA 0.467 4.588 4.120 0.001 0.000 0.284 150 V C -0.096 176.007 176.094 0.014 0.000 1.018 150 V CA -0.381 61.922 62.300 0.006 0.000 0.841 150 V CB 1.383 33.195 31.823 -0.018 0.000 0.991 150 V HN 0.662 nan 8.190 nan 0.000 0.437 151 I N 4.049 124.629 120.570 0.016 0.000 2.321 151 I HA 0.325 4.496 4.170 0.001 0.000 0.291 151 I C 0.215 176.305 176.117 -0.045 0.000 0.998 151 I CA -0.201 61.095 61.300 -0.007 0.000 1.227 151 I CB 1.339 39.338 38.000 -0.002 0.000 1.368 151 I HN 0.585 nan 8.210 nan 0.000 0.466 152 C N 8.064 127.321 119.300 -0.072 0.000 2.499 152 C HA 0.415 4.876 4.460 0.001 0.000 0.386 152 C C 0.328 175.177 174.990 -0.235 0.000 1.293 152 C CA -0.465 58.456 59.018 -0.162 0.000 1.884 152 C CB -0.685 26.951 27.740 -0.173 0.000 2.509 152 C HN 0.646 nan 8.230 nan 0.000 0.566 153 L N 7.581 128.646 121.223 -0.263 0.000 2.297 153 L HA 0.336 4.677 4.340 0.001 0.000 0.277 153 L C -0.199 176.482 176.870 -0.316 0.000 1.040 153 L CA -0.431 54.266 54.840 -0.239 0.000 0.867 153 L CB 0.898 42.871 42.059 -0.143 0.000 1.244 153 L HN 0.413 nan 8.230 nan 0.000 0.433 154 V N 3.656 123.353 119.914 -0.363 0.000 2.370 154 V HA 0.026 4.147 4.120 0.001 0.000 0.257 154 V C 1.209 177.201 176.094 -0.170 0.000 1.064 154 V CA -0.349 61.724 62.300 -0.378 0.000 0.975 154 V CB 0.327 31.851 31.823 -0.498 0.000 1.067 154 V HN 0.828 nan 8.190 nan 0.000 0.485 155 N N 3.727 122.408 118.700 -0.032 0.000 2.280 155 N HA 0.199 4.940 4.740 0.001 0.000 0.192 155 N C 0.463 176.056 175.510 0.137 0.000 1.109 155 N CA 0.683 53.736 53.050 0.005 0.000 0.855 155 N CB 1.703 40.188 38.487 -0.004 0.000 0.974 155 N HN 0.639 nan 8.380 nan 0.000 0.482 156 G N -0.347 108.521 108.800 0.112 0.000 2.500 156 G HA2 0.279 4.240 3.960 0.001 0.000 0.299 156 G HA3 0.279 4.240 3.960 0.001 0.000 0.299 156 G C -1.877 173.013 174.900 -0.017 0.000 1.242 156 G CA -1.113 44.066 45.100 0.133 0.000 0.859 156 G HN 0.139 nan 8.290 nan 0.000 0.481 157 W N 0.939 122.266 121.300 0.044 0.000 2.409 157 W HA 0.383 5.044 4.660 0.001 0.000 0.338 157 W C 0.613 177.119 176.519 -0.020 0.000 1.273 157 W CA 1.317 58.648 57.345 -0.024 0.000 1.299 157 W CB 0.457 29.906 29.460 -0.019 0.000 1.192 157 W HN 0.694 nan 8.180 nan 0.000 0.565 158 A N 3.371 126.287 122.820 0.161 0.000 2.545 158 A HA 0.818 5.139 4.320 0.001 0.000 0.300 158 A C -0.769 176.998 177.584 0.304 0.000 1.252 158 A CA -0.434 51.740 52.037 0.227 0.000 0.753 158 A CB 0.342 19.378 19.000 0.060 0.000 1.144 158 A HN 0.738 nan 8.150 nan 0.000 0.457 159 A N 1.408 124.366 122.820 0.231 0.000 2.413 159 A HA 0.927 5.248 4.320 0.001 0.000 0.307 159 A C 0.971 178.605 177.584 0.084 0.000 1.087 159 A CA 0.214 52.346 52.037 0.158 0.000 0.750 159 A CB 0.729 19.775 19.000 0.076 0.000 1.296 159 A HN 2.639 nan 8.150 nan 0.000 0.423 160 G N 1.075 109.907 108.800 0.053 0.000 2.651 160 G HA2 -0.099 3.862 3.960 0.001 0.000 0.315 160 G HA3 -0.099 3.862 3.960 0.001 0.000 0.315 160 G C 1.448 176.444 174.900 0.160 0.000 1.258 160 G CA 1.261 46.390 45.100 0.048 0.000 1.002 160 G HN 2.163 nan 8.290 nan 0.000 0.551 161 G N 0.286 109.167 108.800 0.135 0.000 2.485 161 G HA2 0.153 4.114 3.960 0.001 0.000 0.221 161 G HA3 0.153 4.114 3.960 0.001 0.000 0.221 161 G C 1.816 176.930 174.900 0.356 0.000 1.115 161 G CA 1.960 47.244 45.100 0.305 0.000 0.751 161 G HN 1.734 nan 8.290 nan 0.000 0.567 162 G N -0.715 108.205 108.800 0.200 0.000 2.408 162 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 162 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 162 G C 1.557 176.719 174.900 0.436 0.000 1.150 162 G CA 1.067 46.276 45.100 0.181 0.000 0.776 162 G HN 0.533 nan 8.290 nan 0.000 0.542 163 H N 0.896 120.154 119.070 0.314 0.000 2.353 163 H HA -0.031 4.526 4.556 0.001 0.000 0.300 163 H C 2.578 178.163 175.328 0.429 0.000 1.090 163 H CA 1.596 57.899 56.048 0.424 0.000 1.327 163 H CB 0.008 29.954 29.762 0.307 0.000 1.383 163 H HN 0.305 nan 8.280 nan 0.000 0.508 164 S N 0.627 116.568 115.700 0.403 0.000 2.382 164 S HA -0.082 4.389 4.470 0.001 0.000 0.228 164 S C 2.483 177.223 174.600 0.233 0.000 1.027 164 S CA 0.718 59.111 58.200 0.321 0.000 0.991 164 S CB -0.171 63.242 63.200 0.355 0.000 0.823 164 S HN 0.322 nan 8.310 nan 0.000 0.469 165 L N 0.836 122.238 121.223 0.299 0.000 2.046 165 L HA -0.192 4.148 4.340 0.001 0.000 0.208 165 L C 2.555 179.584 176.870 0.265 0.000 1.077 165 L CA 1.861 56.875 54.840 0.290 0.000 0.747 165 L CB -0.669 41.641 42.059 0.418 0.000 0.896 165 L HN 0.474 nan 8.230 nan 0.000 0.432 166 H N -0.581 118.640 119.070 0.250 0.000 2.319 166 H HA -0.149 4.407 4.556 0.001 0.000 0.299 166 H C 2.002 177.349 175.328 0.032 0.000 1.092 166 H CA 2.088 58.172 56.048 0.060 0.000 1.302 166 H CB -0.570 29.198 29.762 0.010 0.000 1.373 166 H HN 0.018 nan 8.280 nan 0.000 0.497 167 V N 0.137 119.701 119.914 -0.584 0.000 2.343 167 V HA -0.211 3.910 4.120 0.001 0.000 0.247 167 V C 2.661 178.733 176.094 -0.038 0.000 1.051 167 V CA 1.616 63.630 62.300 -0.475 0.000 1.036 167 V CB -0.672 31.056 31.823 -0.158 0.000 0.654 167 V HN 0.465 nan 8.190 nan 0.000 0.451 168 V N -0.810 119.137 119.914 0.055 0.000 2.871 168 V HA -0.077 4.043 4.120 0.001 0.000 0.256 168 V C 1.319 177.416 176.094 0.004 0.000 1.082 168 V CA 0.395 62.724 62.300 0.049 0.000 1.105 168 V CB -0.221 31.510 31.823 -0.154 0.000 0.713 168 V HN 0.635 nan 8.190 nan 0.000 0.473 169 C N 1.343 120.645 119.300 0.004 0.000 2.689 169 C HA 0.073 4.533 4.460 0.001 0.000 0.409 169 C C 1.937 176.947 174.990 0.034 0.000 1.293 169 C CA -0.412 58.608 59.018 0.003 0.000 2.136 169 C CB 0.231 27.978 27.740 0.012 0.000 2.719 169 C HN 0.580 nan 8.230 nan 0.000 0.644 170 D N 0.509 120.924 120.400 0.026 0.000 2.117 170 D HA -0.028 4.612 4.640 0.001 0.000 0.197 170 D C 0.325 176.642 176.300 0.029 0.000 0.987 170 D CA 1.464 55.485 54.000 0.036 0.000 0.829 170 D CB 0.123 40.937 40.800 0.022 0.000 0.961 170 D HN 0.459 nan 8.370 nan 0.000 0.460 171 L N -0.719 120.526 121.223 0.037 0.000 2.350 171 L HA 0.411 4.752 4.340 0.001 0.000 0.260 171 L C -0.539 176.336 176.870 0.009 0.000 1.015 171 L CA -0.524 54.347 54.840 0.051 0.000 0.821 171 L CB 2.711 44.851 42.059 0.134 0.000 1.370 171 L HN -0.337 nan 8.230 nan 0.000 0.416 172 T N 2.496 117.043 114.554 -0.012 0.000 2.928 172 T HA 0.606 4.957 4.350 0.001 0.000 0.296 172 T C -0.686 173.909 174.700 -0.174 0.000 1.000 172 T CA -0.430 61.645 62.100 -0.042 0.000 0.989 172 T CB 1.386 70.341 68.868 0.146 0.000 1.005 172 T HN 0.244 nan 8.240 nan 0.000 0.442 173 L N 2.472 123.529 121.223 -0.276 0.000 2.329 173 L HA 0.916 5.257 4.340 0.001 0.000 0.279 173 L C 0.000 176.731 176.870 -0.233 0.000 1.014 173 L CA -1.004 53.620 54.840 -0.360 0.000 0.814 173 L CB 1.640 43.375 42.059 -0.541 0.000 1.257 173 L HN 0.724 nan 8.230 nan 0.000 0.424 174 A N 1.400 124.110 122.820 -0.182 0.000 2.414 174 A HA 0.595 4.915 4.320 0.001 0.000 0.306 174 A C -0.426 177.096 177.584 -0.103 0.000 1.054 174 A CA -0.533 51.443 52.037 -0.101 0.000 0.724 174 A CB 1.891 20.933 19.000 0.070 0.000 1.267 174 A HN 0.586 nan 8.150 nan 0.000 0.418 175 S N 1.223 116.874 115.700 -0.081 0.000 2.498 175 S HA 0.085 4.556 4.470 0.001 0.000 0.281 175 S C 1.312 175.885 174.600 -0.045 0.000 1.265 175 S CA -0.026 58.154 58.200 -0.033 0.000 1.071 175 S CB 0.165 63.440 63.200 0.124 0.000 0.894 175 S HN 0.783 nan 8.310 nan 0.000 0.491 176 R N 3.322 123.777 120.500 -0.075 0.000 2.080 176 R HA -0.140 4.200 4.340 0.001 0.000 0.236 176 R C 1.631 177.833 176.300 -0.163 0.000 1.137 176 R CA 2.380 58.419 56.100 -0.102 0.000 0.943 176 R CB -0.231 30.008 30.300 -0.101 0.000 0.846 176 R HN 0.777 nan 8.270 nan 0.000 0.431 177 E N -1.487 118.555 120.200 -0.263 0.000 2.152 177 E HA -0.134 4.217 4.350 0.001 0.000 0.192 177 E C 1.065 177.283 176.600 -0.637 0.000 0.983 177 E CA 1.294 57.374 56.400 -0.533 0.000 0.818 177 E CB 0.119 29.329 29.700 -0.815 0.000 0.758 177 E HN 0.521 nan 8.360 nan 0.000 0.467 178 Y N -0.790 119.383 120.300 -0.213 0.000 2.423 178 Y HA 0.440 4.991 4.550 0.001 0.000 0.257 178 Y C 0.553 176.299 175.900 -0.256 0.000 1.087 178 Y CA -0.431 57.516 58.100 -0.254 0.000 1.258 178 Y CB 0.732 38.944 38.460 -0.414 0.000 1.237 178 Y HN -0.108 nan 8.280 nan 0.000 0.517 179 A N 2.076 124.845 122.820 -0.085 0.000 2.488 179 A HA 0.439 4.759 4.320 0.001 0.000 0.249 179 A C -0.003 177.398 177.584 -0.306 0.000 1.083 179 A CA -0.018 51.884 52.037 -0.225 0.000 0.768 179 A CB 0.107 19.006 19.000 -0.167 0.000 1.017 179 A HN 0.200 nan 8.150 nan 0.000 0.496 180 R N 1.985 122.151 120.500 -0.558 0.000 2.502 180 R HA 0.420 4.760 4.340 0.001 0.000 0.300 180 R C -1.946 174.102 176.300 -0.421 0.000 0.984 180 R CA -0.235 55.538 56.100 -0.545 0.000 0.882 180 R CB 1.395 30.905 30.300 -1.316 0.000 1.180 180 R HN 0.601 nan 8.270 nan 0.000 0.444 181 F N 1.813 121.775 119.950 0.019 0.000 2.426 181 F HA 0.463 4.991 4.527 0.001 0.000 0.348 181 F C 0.534 176.458 175.800 0.207 0.000 1.124 181 F CA -0.645 57.483 58.000 0.213 0.000 1.008 181 F CB 1.721 40.884 39.000 0.272 0.000 1.139 181 F HN 0.152 nan 8.300 nan 0.000 0.452 182 K N 2.568 123.143 120.400 0.291 0.000 2.601 182 K HA 0.319 4.639 4.320 0.001 0.000 0.249 182 K C -1.252 175.298 176.600 -0.083 0.000 0.966 182 K CA -0.826 55.555 56.287 0.156 0.000 0.827 182 K CB 1.288 33.964 32.500 0.293 0.000 1.178 182 K HN 0.458 nan 8.250 nan 0.000 0.437 183 Q N 2.774 122.401 119.800 -0.288 0.000 2.503 183 Q HA 0.155 4.496 4.340 0.001 0.000 0.227 183 Q C -0.124 175.716 176.000 -0.267 0.000 1.109 183 Q CA 0.054 55.572 55.803 -0.476 0.000 0.922 183 Q CB 0.843 28.949 28.738 -1.052 0.000 1.249 183 Q HN 0.710 nan 8.270 nan 0.000 0.530 184 T N -0.392 114.081 114.554 -0.133 0.000 3.081 184 T HA 0.029 4.379 4.350 0.001 0.000 0.250 184 T C 0.727 175.419 174.700 -0.014 0.000 1.100 184 T CA 0.193 62.259 62.100 -0.056 0.000 1.038 184 T CB 0.169 69.006 68.868 -0.052 0.000 0.962 184 T HN 0.378 nan 8.240 nan 0.000 0.516 185 D N 2.747 123.148 120.400 0.001 0.000 2.126 185 D HA -0.126 4.515 4.640 0.001 0.000 0.190 185 D C 2.354 178.738 176.300 0.140 0.000 1.001 185 D CA 1.740 55.797 54.000 0.094 0.000 0.841 185 D CB -0.568 40.344 40.800 0.187 0.000 0.949 185 D HN 0.551 nan 8.370 nan 0.000 0.446 186 A N 1.063 123.989 122.820 0.176 0.000 2.019 186 A HA -0.188 4.132 4.320 0.001 0.000 0.219 186 A C 1.749 179.407 177.584 0.122 0.000 1.164 186 A CA 1.524 53.675 52.037 0.190 0.000 0.644 186 A CB -0.294 18.842 19.000 0.226 0.000 0.805 186 A HN 0.067 nan 8.150 nan 0.000 0.449 187 D N -0.103 120.345 120.400 0.080 0.000 2.133 187 D HA -0.148 4.492 4.640 0.001 0.000 0.195 187 D C 1.947 178.273 176.300 0.044 0.000 0.997 187 D CA 2.147 56.176 54.000 0.048 0.000 0.840 187 D CB -0.347 40.463 40.800 0.018 0.000 0.947 187 D HN 0.531 nan 8.370 nan 0.000 0.452 188 V N -3.489 116.452 119.914 0.045 0.000 3.649 188 V HA 0.487 4.607 4.120 0.001 0.000 0.275 188 V C 1.363 177.495 176.094 0.063 0.000 1.281 188 V CA 0.601 62.922 62.300 0.036 0.000 1.143 188 V CB 0.070 31.898 31.823 0.009 0.000 0.892 188 V HN 0.238 nan 8.190 nan 0.000 0.441 189 G N 0.127 108.988 108.800 0.102 0.000 2.141 189 G HA2 -0.256 3.704 3.960 0.001 0.000 0.242 189 G HA3 -0.256 3.704 3.960 0.001 0.000 0.242 189 G C 0.221 175.238 174.900 0.196 0.000 0.982 189 G CA 0.535 45.718 45.100 0.139 0.000 0.662 189 G HN 1.093 nan 8.290 nan 0.000 0.527 190 S N -0.617 115.192 115.700 0.182 0.000 2.767 190 S HA 0.989 5.459 4.470 0.001 0.000 0.300 190 S C -0.489 174.318 174.600 0.344 0.000 1.123 190 S CA 0.100 58.384 58.200 0.141 0.000 0.992 190 S CB 1.159 64.373 63.200 0.024 0.000 1.138 190 S HN 1.596 nan 8.310 nan 0.000 0.550 191 F N -0.035 120.003 119.950 0.146 0.000 2.669 191 F HA 0.436 4.963 4.527 0.001 0.000 0.315 191 F C -1.348 174.566 175.800 0.191 0.000 1.109 191 F CA -1.110 57.010 58.000 0.200 0.000 1.028 191 F CB 0.728 39.824 39.000 0.159 0.000 1.287 191 F HN 0.416 nan 8.300 nan 0.000 0.452 192 D N 2.219 122.846 120.400 0.378 0.000 2.411 192 D HA 0.316 4.957 4.640 0.001 0.000 0.225 192 D C 0.762 177.213 176.300 0.253 0.000 1.156 192 D CA 0.076 54.239 54.000 0.272 0.000 0.874 192 D CB 1.657 42.663 40.800 0.344 0.000 1.034 192 D HN 0.926 nan 8.370 nan 0.000 0.502 193 G N 2.376 111.338 108.800 0.271 0.000 3.233 193 G HA2 0.289 4.249 3.960 0.001 0.000 0.227 193 G HA3 0.289 4.249 3.960 0.001 0.000 0.227 193 G C 0.719 175.660 174.900 0.068 0.000 1.175 193 G CA 0.197 45.422 45.100 0.210 0.000 0.781 193 G HN 0.523 nan 8.290 nan 0.000 0.542 194 G N -0.247 108.591 108.800 0.063 0.000 3.306 194 G HA2 0.275 4.236 3.960 0.001 0.000 0.202 194 G HA3 0.275 4.236 3.960 0.001 0.000 0.202 194 G C 0.747 175.626 174.900 -0.036 0.000 1.673 194 G CA -0.270 44.820 45.100 -0.017 0.000 0.776 194 G HN 0.106 nan 8.290 nan 0.000 0.740 195 Y N 1.337 121.691 120.300 0.091 0.000 2.224 195 Y HA -0.032 4.519 4.550 0.001 0.000 0.289 195 Y C 2.987 179.005 175.900 0.197 0.000 1.146 195 Y CA 1.298 59.477 58.100 0.131 0.000 1.182 195 Y CB -0.120 38.374 38.460 0.058 0.000 0.983 195 Y HN 0.370 nan 8.280 nan 0.000 0.524 196 G N -0.979 108.023 108.800 0.338 0.000 2.422 196 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 196 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 196 G C 1.692 176.802 174.900 0.350 0.000 1.146 196 G CA 1.431 46.771 45.100 0.399 0.000 0.769 196 G HN 0.491 nan 8.290 nan 0.000 0.547 197 S N 0.340 116.055 115.700 0.025 0.000 2.694 197 S HA 0.453 4.923 4.470 0.001 0.000 0.225 197 S C 2.587 177.100 174.600 -0.146 0.000 1.012 197 S CA 1.043 59.025 58.200 -0.364 0.000 0.896 197 S CB -0.528 62.143 63.200 -0.881 0.000 0.838 197 S HN 0.475 nan 8.310 nan 0.000 0.604 198 A N 0.675 123.435 122.820 -0.099 0.000 1.940 198 A HA -0.022 4.299 4.320 0.001 0.000 0.219 198 A C 2.054 179.674 177.584 0.060 0.000 1.176 198 A CA 1.591 53.600 52.037 -0.046 0.000 0.631 198 A CB -1.226 17.735 19.000 -0.065 0.000 0.814 198 A HN 0.697 nan 8.150 nan 0.000 0.446 199 Y N -0.627 119.660 120.300 -0.021 0.000 2.337 199 Y HA -0.041 4.510 4.550 0.001 0.000 0.293 199 Y C 2.030 177.963 175.900 0.055 0.000 1.123 199 Y CA 1.108 59.243 58.100 0.058 0.000 1.201 199 Y CB -0.029 38.565 38.460 0.223 0.000 1.011 199 Y HN 0.288 nan 8.280 nan 0.000 0.545 200 L N 1.015 122.240 121.223 0.003 0.000 2.042 200 L HA -0.196 4.145 4.340 0.001 0.000 0.210 200 L C 2.417 179.238 176.870 -0.081 0.000 1.076 200 L CA 2.177 56.981 54.840 -0.060 0.000 0.749 200 L CB -1.029 41.108 42.059 0.129 0.000 0.893 200 L HN 0.223 nan 8.230 nan 0.000 0.432 201 A N -0.489 122.304 122.820 -0.044 0.000 2.024 201 A HA -0.189 4.132 4.320 0.001 0.000 0.220 201 A C 2.087 179.639 177.584 -0.054 0.000 1.164 201 A CA 1.548 53.563 52.037 -0.038 0.000 0.643 201 A CB -0.576 18.401 19.000 -0.038 0.000 0.806 201 A HN 0.536 nan 8.150 nan 0.000 0.451 202 R N -0.551 119.891 120.500 -0.098 0.000 2.310 202 R HA 0.068 4.409 4.340 0.001 0.000 0.202 202 R C 1.187 177.381 176.300 -0.178 0.000 0.933 202 R CA 0.749 56.789 56.100 -0.100 0.000 1.054 202 R CB -0.166 30.114 30.300 -0.034 0.000 0.985 202 R HN 0.770 nan 8.270 nan 0.000 0.489 203 Q N -0.235 119.436 119.800 -0.215 0.000 2.548 203 Q HA 0.039 4.380 4.340 0.001 0.000 0.230 203 Q C 1.720 177.668 176.000 -0.087 0.000 0.899 203 Q CA 0.627 56.317 55.803 -0.188 0.000 0.936 203 Q CB 0.555 29.135 28.738 -0.263 0.000 1.114 203 Q HN 0.200 nan 8.270 nan 0.000 0.606 204 V N -2.838 117.050 119.914 -0.044 0.000 3.578 204 V HA 0.548 4.668 4.120 0.001 0.000 0.290 204 V C 0.591 176.767 176.094 0.137 0.000 1.376 204 V CA 0.283 62.617 62.300 0.056 0.000 1.083 204 V CB -0.209 31.641 31.823 0.045 0.000 0.911 204 V HN 0.329 nan 8.190 nan 0.000 0.433 205 G N 0.452 109.277 108.800 0.042 0.000 2.730 205 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 205 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 205 G C 0.004 174.903 174.900 -0.002 0.000 1.343 205 G CA 0.173 45.279 45.100 0.010 0.000 0.826 205 G HN 0.211 nan 8.290 nan 0.000 0.582 206 Q N -0.085 119.695 119.800 -0.033 0.000 2.170 206 Q HA -0.072 4.268 4.340 0.001 0.000 0.203 206 Q C 2.672 178.649 176.000 -0.038 0.000 0.976 206 Q CA 1.720 57.503 55.803 -0.034 0.000 0.858 206 Q CB -0.140 28.580 28.738 -0.030 0.000 0.907 206 Q HN 0.657 nan 8.270 nan 0.000 0.433 207 K N -0.176 120.164 120.400 -0.101 0.000 2.007 207 K HA -0.033 4.288 4.320 0.001 0.000 0.206 207 K C 2.173 178.747 176.600 -0.044 0.000 1.047 207 K CA 0.821 57.032 56.287 -0.127 0.000 0.937 207 K CB -0.471 31.859 32.500 -0.283 0.000 0.718 207 K HN 0.236 nan 8.250 nan 0.000 0.438 208 F N 1.410 121.354 119.950 -0.010 0.000 2.134 208 F HA -0.218 4.310 4.527 0.001 0.000 0.299 208 F C 2.589 178.369 175.800 -0.034 0.000 1.097 208 F CA 0.674 58.655 58.000 -0.032 0.000 1.264 208 F CB -0.266 38.692 39.000 -0.071 0.000 1.001 208 F HN 0.066 nan 8.300 nan 0.000 0.479 209 A N 0.547 123.457 122.820 0.149 0.000 1.902 209 A HA -0.185 4.136 4.320 0.001 0.000 0.217 209 A C 2.145 179.753 177.584 0.040 0.000 1.181 209 A CA 1.436 53.531 52.037 0.097 0.000 0.623 209 A CB -0.659 18.360 19.000 0.032 0.000 0.818 209 A HN 0.290 nan 8.150 nan 0.000 0.443 210 R N -0.515 119.947 120.500 -0.064 0.000 2.091 210 R HA -0.175 4.166 4.340 0.001 0.000 0.238 210 R C 2.333 178.563 176.300 -0.116 0.000 1.136 210 R CA 1.549 57.470 56.100 -0.298 0.000 0.959 210 R CB -0.392 29.857 30.300 -0.086 0.000 0.856 210 R HN 0.799 nan 8.270 nan 0.000 0.437 211 E N 1.190 121.473 120.200 0.138 0.000 2.038 211 E HA -0.229 4.121 4.350 0.001 0.000 0.195 211 E C 1.968 178.709 176.600 0.234 0.000 1.000 211 E CA 1.455 58.003 56.400 0.246 0.000 0.803 211 E CB -0.095 29.776 29.700 0.285 0.000 0.750 211 E HN 0.298 nan 8.360 nan 0.000 0.448 212 I N 0.001 120.674 120.570 0.171 0.000 2.264 212 I HA -0.271 3.900 4.170 0.001 0.000 0.248 212 I C 2.092 178.256 176.117 0.079 0.000 1.111 212 I CA 1.153 62.530 61.300 0.130 0.000 1.382 212 I CB -0.235 37.762 38.000 -0.006 0.000 1.060 212 I HN 0.138 nan 8.210 nan 0.000 0.418 213 F N -0.344 119.577 119.950 -0.048 0.000 2.219 213 F HA -0.014 4.514 4.527 0.001 0.000 0.294 213 F C 2.151 177.982 175.800 0.050 0.000 1.086 213 F CA 1.316 59.280 58.000 -0.060 0.000 1.330 213 F CB -0.515 38.367 39.000 -0.196 0.000 1.047 213 F HN -0.113 nan 8.300 nan 0.000 0.495 214 F N -0.614 119.493 119.950 0.263 0.000 2.186 214 F HA -0.199 4.329 4.527 0.001 0.000 0.299 214 F C 2.055 177.929 175.800 0.123 0.000 1.090 214 F CA 0.530 58.631 58.000 0.169 0.000 1.307 214 F CB -0.156 38.922 39.000 0.130 0.000 1.019 214 F HN -0.107 nan 8.300 nan 0.000 0.489 215 L N -0.945 120.463 121.223 0.307 0.000 2.298 215 L HA 0.200 4.541 4.340 0.001 0.000 0.209 215 L C 1.747 178.695 176.870 0.131 0.000 1.084 215 L CA 1.018 55.976 54.840 0.196 0.000 0.816 215 L CB -1.277 40.893 42.059 0.184 0.000 0.967 215 L HN 0.335 nan 8.230 nan 0.000 0.460 216 G N 1.692 110.561 108.800 0.116 0.000 2.249 216 G HA2 -0.309 3.652 3.960 0.001 0.000 0.273 216 G HA3 -0.309 3.652 3.960 0.001 0.000 0.273 216 G C 0.400 175.326 174.900 0.043 0.000 1.036 216 G CA 0.221 45.349 45.100 0.047 0.000 0.824 216 G HN 0.330 nan 8.290 nan 0.000 0.504 217 R N -0.463 120.063 120.500 0.043 0.000 2.707 217 R HA 0.427 4.768 4.340 0.001 0.000 0.270 217 R C 0.358 176.555 176.300 -0.172 0.000 1.083 217 R CA 0.273 56.300 56.100 -0.120 0.000 1.182 217 R CB 0.337 30.452 30.300 -0.308 0.000 1.084 217 R HN 0.180 nan 8.270 nan 0.000 0.528 218 T N 2.084 116.511 114.554 -0.211 0.000 2.806 218 T HA 0.309 4.659 4.350 0.001 0.000 0.290 218 T C -0.868 173.627 174.700 -0.341 0.000 0.966 218 T CA -0.117 61.925 62.100 -0.097 0.000 1.060 218 T CB 0.234 69.122 68.868 0.033 0.000 0.927 218 T HN 0.250 nan 8.240 nan 0.000 0.485 219 Y N 1.100 121.450 120.300 0.082 0.000 2.509 219 Y HA 0.498 5.049 4.550 0.001 0.000 0.341 219 Y C 1.247 177.208 175.900 0.102 0.000 1.038 219 Y CA -1.121 57.016 58.100 0.062 0.000 1.089 219 Y CB 1.371 39.849 38.460 0.031 0.000 1.241 219 Y HN 0.673 nan 8.280 nan 0.000 0.468 220 T N -1.842 112.819 114.554 0.177 0.000 2.824 220 T HA 0.507 4.858 4.350 0.001 0.000 0.277 220 T C 1.290 176.092 174.700 0.170 0.000 0.975 220 T CA -0.177 61.993 62.100 0.116 0.000 0.966 220 T CB 1.286 70.168 68.868 0.024 0.000 1.054 220 T HN 0.786 nan 8.240 nan 0.000 0.533 221 A N 0.369 123.282 122.820 0.155 0.000 1.892 221 A HA -0.118 4.203 4.320 0.001 0.000 0.218 221 A C 2.272 179.865 177.584 0.015 0.000 1.188 221 A CA 2.204 54.311 52.037 0.117 0.000 0.631 221 A CB -1.336 17.695 19.000 0.051 0.000 0.822 221 A HN 0.971 nan 8.150 nan 0.000 0.447 222 E N -0.100 120.110 120.200 0.017 0.000 2.106 222 E HA -0.178 4.172 4.350 0.001 0.000 0.192 222 E C 2.159 178.769 176.600 0.017 0.000 0.984 222 E CA 1.701 58.125 56.400 0.041 0.000 0.806 222 E CB -0.337 29.378 29.700 0.025 0.000 0.750 222 E HN 0.728 nan 8.360 nan 0.000 0.458 223 Q N -0.884 118.911 119.800 -0.009 0.000 2.050 223 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 223 Q C 2.037 177.928 176.000 -0.182 0.000 0.980 223 Q CA 1.561 57.331 55.803 -0.054 0.000 0.840 223 Q CB -0.155 28.621 28.738 0.063 0.000 0.898 223 Q HN 0.324 nan 8.270 nan 0.000 0.424 224 M N -0.336 119.124 119.600 -0.233 0.000 2.213 224 M HA -0.162 4.319 4.480 0.001 0.000 0.263 224 M C 1.946 178.095 176.300 -0.252 0.000 1.062 224 M CA 1.558 56.618 55.300 -0.400 0.000 1.105 224 M CB -0.896 31.223 32.600 -0.801 0.000 1.385 224 M HN 0.288 nan 8.290 nan 0.000 0.417 225 H N 0.509 119.438 119.070 -0.234 0.000 2.326 225 H HA -0.071 4.485 4.556 0.001 0.000 0.301 225 H C 1.926 177.171 175.328 -0.139 0.000 1.081 225 H CA 1.753 57.708 56.048 -0.156 0.000 1.334 225 H CB 0.108 29.808 29.762 -0.104 0.000 1.385 225 H HN 0.238 nan 8.280 nan 0.000 0.504 226 Q N -0.109 119.521 119.800 -0.284 0.000 2.124 226 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 226 Q C 2.430 178.247 176.000 -0.304 0.000 0.977 226 Q CA 1.462 57.081 55.803 -0.306 0.000 0.850 226 Q CB -0.173 28.445 28.738 -0.200 0.000 0.901 226 Q HN 0.595 nan 8.270 nan 0.000 0.429 227 M N -1.707 117.665 119.600 -0.379 0.000 2.319 227 M HA -0.003 4.477 4.480 0.001 0.000 0.265 227 M C 1.068 177.241 176.300 -0.212 0.000 1.068 227 M CA 1.297 56.322 55.300 -0.459 0.000 1.118 227 M CB 0.258 32.441 32.600 -0.694 0.000 1.395 227 M HN 0.409 nan 8.290 nan 0.000 0.435 228 G N -0.825 107.856 108.800 -0.199 0.000 2.192 228 G HA2 -0.132 3.829 3.960 0.001 0.000 0.193 228 G HA3 -0.132 3.829 3.960 0.001 0.000 0.193 228 G C 0.680 175.513 174.900 -0.111 0.000 0.999 228 G CA 0.133 45.156 45.100 -0.128 0.000 0.659 228 G HN 0.500 nan 8.290 nan 0.000 0.503 229 A N -0.617 122.120 122.820 -0.138 0.000 2.220 229 A HA 0.712 5.033 4.320 0.001 0.000 0.211 229 A C 0.834 178.402 177.584 -0.027 0.000 1.176 229 A CA 1.177 53.152 52.037 -0.104 0.000 0.834 229 A CB 0.545 19.475 19.000 -0.117 0.000 0.868 229 A HN 0.972 nan 8.150 nan 0.000 0.488 230 V N 1.080 120.957 119.914 -0.062 0.000 2.448 230 V HA 0.150 4.271 4.120 0.001 0.000 0.295 230 V C 0.425 176.583 176.094 0.107 0.000 1.025 230 V CA -0.571 61.719 62.300 -0.017 0.000 0.859 230 V CB 1.322 33.078 31.823 -0.112 0.000 0.988 230 V HN 0.492 nan 8.190 nan 0.000 0.431 231 N N 2.767 121.507 118.700 0.067 0.000 2.084 231 N HA 0.128 4.868 4.740 0.001 0.000 0.190 231 N C 0.400 175.990 175.510 0.133 0.000 1.030 231 N CA 1.512 54.659 53.050 0.162 0.000 0.849 231 N CB 0.037 38.656 38.487 0.220 0.000 1.012 231 N HN 0.846 nan 8.380 nan 0.000 0.423 232 A N -0.911 121.824 122.820 -0.141 0.000 2.612 232 A HA 0.621 4.942 4.320 0.001 0.000 0.293 232 A C -1.533 175.837 177.584 -0.358 0.000 1.075 232 A CA -0.644 51.194 52.037 -0.330 0.000 0.680 232 A CB 1.099 20.051 19.000 -0.080 0.000 1.279 232 A HN -0.126 nan 8.150 nan 0.000 0.411 233 V N 0.516 120.209 119.914 -0.369 0.000 2.513 233 V HA 0.795 4.916 4.120 0.001 0.000 0.299 233 V C 0.438 176.423 176.094 -0.182 0.000 1.035 233 V CA 0.122 62.276 62.300 -0.242 0.000 0.889 233 V CB 1.355 33.048 31.823 -0.217 0.000 0.988 233 V HN 1.589 nan 8.190 nan 0.000 0.440 234 A N 2.969 125.696 122.820 -0.155 0.000 2.413 234 A HA 0.789 5.110 4.320 0.001 0.000 0.307 234 A C -0.420 177.107 177.584 -0.095 0.000 1.087 234 A CA -0.750 51.213 52.037 -0.124 0.000 0.750 234 A CB 1.080 19.990 19.000 -0.150 0.000 1.296 234 A HN 0.693 nan 8.150 nan 0.000 0.423 235 E N 1.450 121.607 120.200 -0.071 0.000 2.529 235 E HA -0.092 4.259 4.350 0.001 0.000 0.259 235 E C 1.052 177.628 176.600 -0.040 0.000 0.966 235 E CA 0.292 56.664 56.400 -0.047 0.000 0.937 235 E CB 0.108 29.787 29.700 -0.035 0.000 0.923 235 E HN 0.815 nan 8.360 nan 0.000 0.468 236 H N 3.224 122.218 119.070 -0.127 0.000 2.292 236 H HA -0.262 4.294 4.556 0.001 0.000 0.292 236 H C 1.505 176.749 175.328 -0.139 0.000 1.100 236 H CA 2.257 58.215 56.048 -0.151 0.000 1.238 236 H CB 0.366 30.050 29.762 -0.130 0.000 1.355 236 H HN 0.562 nan 8.280 nan 0.000 0.484 237 A N 0.445 123.238 122.820 -0.044 0.000 2.121 237 A HA -0.110 4.211 4.320 0.001 0.000 0.218 237 A C 1.968 179.503 177.584 -0.082 0.000 1.154 237 A CA 1.373 53.372 52.037 -0.063 0.000 0.679 237 A CB -0.171 18.843 19.000 0.025 0.000 0.795 237 A HN 0.607 nan 8.150 nan 0.000 0.458 238 E N -0.982 119.167 120.200 -0.084 0.000 2.474 238 E HA 0.105 4.456 4.350 0.001 0.000 0.195 238 E C 1.383 177.924 176.600 -0.099 0.000 1.039 238 E CA -0.315 56.043 56.400 -0.070 0.000 0.881 238 E CB 0.108 29.779 29.700 -0.049 0.000 0.970 238 E HN 0.459 nan 8.360 nan 0.000 0.486 239 L N 1.560 122.689 121.223 -0.157 0.000 2.042 239 L HA -0.211 4.129 4.340 0.001 0.000 0.210 239 L C 1.746 178.542 176.870 -0.124 0.000 1.076 239 L CA 1.972 56.705 54.840 -0.177 0.000 0.749 239 L CB -0.028 41.882 42.059 -0.248 0.000 0.893 239 L HN 0.065 nan 8.230 nan 0.000 0.432 240 E N -1.810 118.354 120.200 -0.061 0.000 2.230 240 E HA -0.107 4.243 4.350 0.001 0.000 0.192 240 E C 1.917 178.551 176.600 0.056 0.000 0.987 240 E CA 1.139 57.564 56.400 0.041 0.000 0.841 240 E CB -0.077 29.711 29.700 0.147 0.000 0.783 240 E HN 0.499 nan 8.360 nan 0.000 0.481 241 T N 1.122 115.684 114.554 0.014 0.000 2.708 241 T HA -0.131 4.220 4.350 0.001 0.000 0.266 241 T C 2.136 176.839 174.700 0.005 0.000 1.037 241 T CA 1.142 63.247 62.100 0.008 0.000 1.146 241 T CB -0.160 68.703 68.868 -0.008 0.000 0.865 241 T HN -0.020 nan 8.240 nan 0.000 0.435 242 V N 1.375 121.271 119.914 -0.031 0.000 2.358 242 V HA -0.078 4.043 4.120 0.001 0.000 0.246 242 V C 2.887 178.933 176.094 -0.081 0.000 1.047 242 V CA 1.846 64.123 62.300 -0.039 0.000 1.035 242 V CB -1.468 30.284 31.823 -0.118 0.000 0.658 242 V HN 0.591 nan 8.190 nan 0.000 0.452 243 G N 0.087 108.811 108.800 -0.127 0.000 2.513 243 G HA2 -0.269 3.692 3.960 0.001 0.000 0.219 243 G HA3 -0.269 3.692 3.960 0.001 0.000 0.219 243 G C 1.597 176.526 174.900 0.050 0.000 1.160 243 G CA 1.269 46.317 45.100 -0.085 0.000 0.767 243 G HN 0.478 nan 8.290 nan 0.000 0.571 244 L N -0.296 120.960 121.223 0.054 0.000 2.109 244 L HA -0.038 4.302 4.340 0.001 0.000 0.207 244 L C 2.910 179.787 176.870 0.012 0.000 1.086 244 L CA 1.232 56.074 54.840 0.003 0.000 0.760 244 L CB -0.300 41.713 42.059 -0.077 0.000 0.910 244 L HN 0.261 nan 8.230 nan 0.000 0.437 245 Q N -0.311 119.535 119.800 0.076 0.000 2.084 245 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 245 Q C 1.927 178.047 176.000 0.199 0.000 0.978 245 Q CA 1.972 57.843 55.803 0.114 0.000 0.844 245 Q CB -0.309 28.512 28.738 0.137 0.000 0.898 245 Q HN 0.367 nan 8.270 nan 0.000 0.426 246 W N 0.198 121.475 121.300 -0.038 0.000 2.358 246 W HA 0.051 4.711 4.660 0.001 0.000 0.303 246 W C 2.433 178.933 176.519 -0.032 0.000 1.208 246 W CA 1.365 58.691 57.345 -0.031 0.000 1.274 246 W CB -1.121 28.324 29.460 -0.026 0.000 1.138 246 W HN 0.304 nan 8.180 nan 0.000 0.515 247 A N 0.288 123.232 122.820 0.208 0.000 1.908 247 A HA -0.083 4.238 4.320 0.001 0.000 0.218 247 A C 2.155 179.758 177.584 0.032 0.000 1.181 247 A CA 2.772 54.868 52.037 0.098 0.000 0.627 247 A CB -1.275 17.762 19.000 0.062 0.000 0.818 247 A HN 0.170 nan 8.150 nan 0.000 0.445 248 A N -0.517 122.304 122.820 0.002 0.000 1.969 248 A HA -0.128 4.192 4.320 0.001 0.000 0.218 248 A C 1.899 179.468 177.584 -0.024 0.000 1.169 248 A CA 1.585 53.604 52.037 -0.031 0.000 0.635 248 A CB -0.451 18.517 19.000 -0.054 0.000 0.810 248 A HN 0.646 nan 8.150 nan 0.000 0.445 249 E N -0.369 119.817 120.200 -0.024 0.000 2.106 249 E HA -0.123 4.228 4.350 0.001 0.000 0.192 249 E C 1.797 178.368 176.600 -0.048 0.000 0.984 249 E CA 1.092 57.457 56.400 -0.059 0.000 0.806 249 E CB -0.239 29.387 29.700 -0.122 0.000 0.750 249 E HN 0.703 nan 8.360 nan 0.000 0.458 250 I N 1.564 122.121 120.570 -0.022 0.000 2.179 250 I HA -0.267 3.904 4.170 0.001 0.000 0.242 250 I C 1.914 178.026 176.117 -0.008 0.000 1.088 250 I CA 0.827 62.123 61.300 -0.008 0.000 1.357 250 I CB -0.211 37.805 38.000 0.026 0.000 1.051 250 I HN 0.070 nan 8.210 nan 0.000 0.409 251 N N 0.937 119.634 118.700 -0.005 0.000 2.453 251 N HA -0.072 4.668 4.740 0.001 0.000 0.183 251 N C 1.550 177.052 175.510 -0.013 0.000 1.041 251 N CA 1.203 54.249 53.050 -0.007 0.000 0.900 251 N CB -0.149 38.332 38.487 -0.009 0.000 0.961 251 N HN 0.342 nan 8.380 nan 0.000 0.443 252 A N 0.379 123.187 122.820 -0.019 0.000 2.238 252 A HA 0.033 4.354 4.320 0.001 0.000 0.208 252 A C 0.794 178.366 177.584 -0.019 0.000 1.177 252 A CA 0.351 52.376 52.037 -0.021 0.000 0.804 252 A CB 0.120 19.104 19.000 -0.027 0.000 0.823 252 A HN 0.092 nan 8.150 nan 0.000 0.482 253 K N -0.027 120.362 120.400 -0.018 0.000 2.139 253 K HA 0.380 4.700 4.320 0.001 0.000 0.243 253 K C 0.021 176.614 176.600 -0.012 0.000 0.983 253 K CA -0.472 55.806 56.287 -0.016 0.000 0.890 253 K CB 1.147 33.637 32.500 -0.016 0.000 1.090 253 K HN 0.095 nan 8.250 nan 0.000 0.445 254 S N 1.741 117.434 115.700 -0.011 0.000 2.629 254 S HA 0.027 4.497 4.470 0.001 0.000 0.302 254 S C -1.762 172.831 174.600 -0.012 0.000 1.244 254 S CA -1.079 57.115 58.200 -0.011 0.000 1.098 254 S CB 0.117 63.310 63.200 -0.011 0.000 0.858 254 S HN 0.277 nan 8.310 nan 0.000 0.502 255 P HA -0.144 nan 4.420 nan 0.000 0.216 255 P C 1.531 178.818 177.300 -0.022 0.000 1.150 255 P CA 0.970 64.061 63.100 -0.016 0.000 0.837 255 P CB 0.089 31.783 31.700 -0.011 0.000 0.786 256 Q N -0.506 119.283 119.800 -0.019 0.000 2.030 256 Q HA -0.219 4.121 4.340 0.001 0.000 0.204 256 Q C 2.105 178.090 176.000 -0.025 0.000 0.986 256 Q CA 2.069 57.859 55.803 -0.023 0.000 0.843 256 Q CB -0.705 28.021 28.738 -0.021 0.000 0.904 256 Q HN 0.112 nan 8.270 nan 0.000 0.420 257 A N 0.437 123.246 122.820 -0.017 0.000 1.908 257 A HA -0.238 4.082 4.320 0.001 0.000 0.218 257 A C 2.006 179.587 177.584 -0.006 0.000 1.181 257 A CA 1.561 53.593 52.037 -0.008 0.000 0.627 257 A CB -0.559 18.438 19.000 -0.004 0.000 0.818 257 A HN 0.432 nan 8.150 nan 0.000 0.445 258 Q N -0.643 119.148 119.800 -0.015 0.000 2.084 258 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 258 Q C 2.252 178.211 176.000 -0.068 0.000 0.978 258 Q CA 1.450 57.244 55.803 -0.016 0.000 0.844 258 Q CB -0.397 28.330 28.738 -0.018 0.000 0.898 258 Q HN 0.709 nan 8.270 nan 0.000 0.426 259 R N -0.076 120.359 120.500 -0.108 0.000 2.094 259 R HA -0.131 4.210 4.340 0.001 0.000 0.239 259 R C 2.330 178.503 176.300 -0.212 0.000 1.137 259 R CA 1.627 57.590 56.100 -0.227 0.000 0.943 259 R CB -0.079 30.151 30.300 -0.116 0.000 0.850 259 R HN 0.188 nan 8.270 nan 0.000 0.433 260 M N 0.309 119.888 119.600 -0.036 0.000 2.108 260 M HA -0.193 4.288 4.480 0.001 0.000 0.261 260 M C 2.334 178.754 176.300 0.199 0.000 1.066 260 M CA 1.579 56.937 55.300 0.097 0.000 1.107 260 M CB -0.938 31.699 32.600 0.061 0.000 1.356 260 M HN 0.222 nan 8.290 nan 0.000 0.406 261 L N -0.375 120.891 121.223 0.072 0.000 2.027 261 L HA -0.220 4.121 4.340 0.001 0.000 0.206 261 L C 2.643 179.597 176.870 0.139 0.000 1.074 261 L CA 1.288 56.156 54.840 0.047 0.000 0.745 261 L CB -0.586 41.525 42.059 0.087 0.000 0.898 261 L HN 0.316 nan 8.230 nan 0.000 0.433 262 K N 0.364 120.814 120.400 0.083 0.000 2.032 262 K HA -0.215 4.106 4.320 0.001 0.000 0.209 262 K C 2.126 178.837 176.600 0.184 0.000 1.048 262 K CA 1.840 58.182 56.287 0.092 0.000 0.927 262 K CB -0.291 32.099 32.500 -0.183 0.000 0.712 262 K HN 0.176 nan 8.250 nan 0.000 0.441 263 F N 0.617 120.710 119.950 0.238 0.000 2.234 263 F HA -0.123 4.405 4.527 0.001 0.000 0.299 263 F C 2.517 178.430 175.800 0.189 0.000 1.087 263 F CA 0.199 58.355 58.000 0.261 0.000 1.340 263 F CB -0.197 38.989 39.000 0.310 0.000 1.031 263 F HN 0.192 nan 8.300 nan 0.000 0.500 264 A N 0.435 123.408 122.820 0.255 0.000 1.908 264 A HA -0.199 4.122 4.320 0.001 0.000 0.218 264 A C 1.941 179.438 177.584 -0.145 0.000 1.181 264 A CA 1.451 53.355 52.037 -0.221 0.000 0.627 264 A CB -1.276 17.526 19.000 -0.331 0.000 0.818 264 A HN 0.385 nan 8.150 nan 0.000 0.445 265 F N 0.183 120.176 119.950 0.072 0.000 2.259 265 F HA -0.131 4.396 4.527 0.001 0.000 0.298 265 F C 2.220 178.090 175.800 0.117 0.000 1.088 265 F CA 1.095 59.144 58.000 0.082 0.000 1.358 265 F CB -0.168 38.890 39.000 0.096 0.000 1.040 265 F HN 0.198 nan 8.300 nan 0.000 0.505 266 N N 0.490 119.391 118.700 0.335 0.000 2.270 266 N HA -0.118 4.623 4.740 0.001 0.000 0.181 266 N C 1.910 177.526 175.510 0.178 0.000 1.016 266 N CA 0.520 53.731 53.050 0.269 0.000 0.870 266 N CB -0.524 38.165 38.487 0.338 0.000 0.979 266 N HN 0.273 nan 8.380 nan 0.000 0.431 267 L N 0.654 121.942 121.223 0.108 0.000 1.941 267 L HA -0.222 4.118 4.340 0.001 0.000 0.224 267 L C 1.971 178.854 176.870 0.022 0.000 1.081 267 L CA 1.476 56.330 54.840 0.023 0.000 0.784 267 L CB -0.403 41.575 42.059 -0.136 0.000 0.894 267 L HN 0.137 nan 8.230 nan 0.000 0.436 268 L N -0.662 120.566 121.223 0.007 0.000 2.017 268 L HA -0.262 4.079 4.340 0.001 0.000 0.208 268 L C 2.308 179.204 176.870 0.044 0.000 1.073 268 L CA 1.368 56.215 54.840 0.013 0.000 0.745 268 L CB -0.863 41.197 42.059 0.003 0.000 0.894 268 L HN 0.369 nan 8.230 nan 0.000 0.432 269 D N 0.116 120.565 120.400 0.081 0.000 2.172 269 D HA -0.202 4.438 4.640 0.001 0.000 0.196 269 D C 1.278 177.623 176.300 0.075 0.000 0.999 269 D CA 1.370 55.427 54.000 0.096 0.000 0.856 269 D CB -0.215 40.683 40.800 0.163 0.000 0.934 269 D HN 0.311 nan 8.370 nan 0.000 0.453 270 D N -0.652 119.803 120.400 0.091 0.000 2.342 270 D HA 0.228 4.868 4.640 0.001 0.000 0.221 270 D C 1.467 177.797 176.300 0.048 0.000 1.101 270 D CA 0.506 54.568 54.000 0.103 0.000 0.837 270 D CB 0.374 41.276 40.800 0.171 0.000 0.938 270 D HN 0.165 nan 8.370 nan 0.000 0.508 271 G N 1.422 110.238 108.800 0.028 0.000 2.652 271 G HA2 -0.386 3.575 3.960 0.001 0.000 0.318 271 G HA3 -0.386 3.575 3.960 0.001 0.000 0.318 271 G C 1.189 176.084 174.900 -0.009 0.000 1.295 271 G CA 0.370 45.474 45.100 0.008 0.000 0.999 271 G HN 0.352 nan 8.290 nan 0.000 0.548 272 L N 0.241 121.454 121.223 -0.016 0.000 2.127 272 L HA -0.115 4.225 4.340 0.001 0.000 0.211 272 L C 3.136 179.966 176.870 -0.067 0.000 1.089 272 L CA 1.483 56.303 54.840 -0.033 0.000 0.757 272 L CB -0.615 41.427 42.059 -0.029 0.000 0.899 272 L HN 0.404 nan 8.230 nan 0.000 0.434 273 V N -0.350 119.517 119.914 -0.079 0.000 2.453 273 V HA -0.135 3.986 4.120 0.001 0.000 0.247 273 V C 2.596 178.566 176.094 -0.206 0.000 1.048 273 V CA 1.771 63.962 62.300 -0.181 0.000 1.049 273 V CB -1.154 30.553 31.823 -0.194 0.000 0.672 273 V HN 0.541 nan 8.190 nan 0.000 0.457 274 G N -0.774 107.975 108.800 -0.086 0.000 2.418 274 G HA2 -0.336 3.625 3.960 0.001 0.000 0.217 274 G HA3 -0.336 3.625 3.960 0.001 0.000 0.217 274 G C 1.528 176.407 174.900 -0.035 0.000 1.158 274 G CA 1.033 46.111 45.100 -0.035 0.000 0.771 274 G HN 0.530 nan 8.290 nan 0.000 0.545 275 Q N -0.306 119.477 119.800 -0.030 0.000 2.061 275 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 275 Q C 2.539 178.521 176.000 -0.030 0.000 0.984 275 Q CA 1.878 57.681 55.803 -0.001 0.000 0.846 275 Q CB -0.306 28.427 28.738 -0.009 0.000 0.902 275 Q HN 0.628 nan 8.270 nan 0.000 0.421 276 Q N -0.118 119.620 119.800 -0.103 0.000 2.112 276 Q HA -0.214 4.127 4.340 0.001 0.000 0.206 276 Q C 2.069 177.940 176.000 -0.215 0.000 0.987 276 Q CA 1.648 57.363 55.803 -0.148 0.000 0.858 276 Q CB -0.067 28.560 28.738 -0.186 0.000 0.905 276 Q HN 0.504 nan 8.270 nan 0.000 0.420 277 L N -0.749 120.278 121.223 -0.326 0.000 2.068 277 L HA -0.112 4.228 4.340 0.001 0.000 0.204 277 L C 2.292 178.898 176.870 -0.441 0.000 1.076 277 L CA 0.808 55.291 54.840 -0.596 0.000 0.753 277 L CB -0.390 41.061 42.059 -1.013 0.000 0.910 277 L HN 0.231 nan 8.230 nan 0.000 0.439 278 F N 0.621 120.400 119.950 -0.285 0.000 2.102 278 F HA -0.215 4.313 4.527 0.001 0.000 0.298 278 F C 2.422 178.194 175.800 -0.047 0.000 1.105 278 F CA 1.354 59.324 58.000 -0.049 0.000 1.239 278 F CB -0.248 38.764 39.000 0.020 0.000 0.991 278 F HN 0.002 nan 8.300 nan 0.000 0.474 279 A N 0.122 122.959 122.820 0.029 0.000 1.933 279 A HA -0.041 4.280 4.320 0.001 0.000 0.218 279 A C 2.460 179.968 177.584 -0.127 0.000 1.175 279 A CA 1.528 53.536 52.037 -0.048 0.000 0.628 279 A CB -1.800 17.204 19.000 0.006 0.000 0.814 279 A HN 0.504 nan 8.150 nan 0.000 0.444 280 G N -0.377 108.337 108.800 -0.143 0.000 2.442 280 G HA2 -0.200 3.760 3.960 0.001 0.000 0.219 280 G HA3 -0.200 3.760 3.960 0.001 0.000 0.219 280 G C 1.368 176.188 174.900 -0.133 0.000 1.141 280 G CA 0.993 46.010 45.100 -0.139 0.000 0.763 280 G HN 0.506 nan 8.290 nan 0.000 0.554 281 E N 0.915 121.019 120.200 -0.161 0.000 2.107 281 E HA -0.020 4.331 4.350 0.001 0.000 0.191 281 E C 2.923 179.406 176.600 -0.195 0.000 0.982 281 E CA 0.930 57.245 56.400 -0.141 0.000 0.809 281 E CB -0.551 29.080 29.700 -0.114 0.000 0.756 281 E HN 0.370 nan 8.360 nan 0.000 0.459 282 A N 1.066 123.717 122.820 -0.282 0.000 1.902 282 A HA -0.167 4.154 4.320 0.001 0.000 0.217 282 A C 2.455 179.971 177.584 -0.113 0.000 1.181 282 A CA 2.051 53.958 52.037 -0.218 0.000 0.623 282 A CB -0.933 17.936 19.000 -0.219 0.000 0.818 282 A HN 0.228 nan 8.150 nan 0.000 0.443 283 T N -0.681 113.818 114.554 -0.093 0.000 2.652 283 T HA -0.188 4.163 4.350 0.001 0.000 0.267 283 T C 2.091 176.787 174.700 -0.007 0.000 1.039 283 T CA 1.493 63.566 62.100 -0.044 0.000 1.153 283 T CB -0.286 68.552 68.868 -0.050 0.000 0.863 283 T HN 0.516 nan 8.240 nan 0.000 0.428 284 R N 0.551 121.028 120.500 -0.039 0.000 2.096 284 R HA -0.089 4.252 4.340 0.001 0.000 0.240 284 R C 2.471 178.780 176.300 0.015 0.000 1.139 284 R CA 1.397 57.480 56.100 -0.029 0.000 0.952 284 R CB -0.593 29.671 30.300 -0.059 0.000 0.854 284 R HN 0.396 nan 8.270 nan 0.000 0.436 285 L N 0.005 121.214 121.223 -0.024 0.000 2.042 285 L HA -0.181 4.160 4.340 0.001 0.000 0.210 285 L C 2.738 179.609 176.870 0.002 0.000 1.076 285 L CA 1.437 56.264 54.840 -0.021 0.000 0.749 285 L CB -0.578 41.444 42.059 -0.062 0.000 0.893 285 L HN 0.317 nan 8.230 nan 0.000 0.432 286 A N -0.895 121.923 122.820 -0.004 0.000 1.933 286 A HA -0.294 4.027 4.320 0.001 0.000 0.218 286 A C 2.171 179.765 177.584 0.017 0.000 1.175 286 A CA 1.440 53.468 52.037 -0.014 0.000 0.628 286 A CB -0.962 18.018 19.000 -0.033 0.000 0.814 286 A HN 0.477 nan 8.150 nan 0.000 0.444 287 Y N -0.065 120.202 120.300 -0.054 0.000 2.256 287 Y HA -0.223 4.328 4.550 0.001 0.000 0.288 287 Y C 2.241 178.124 175.900 -0.027 0.000 1.155 287 Y CA 2.148 60.225 58.100 -0.038 0.000 1.203 287 Y CB -0.234 38.205 38.460 -0.034 0.000 0.980 287 Y HN 0.309 nan 8.280 nan 0.000 0.530 288 M N -0.253 119.435 119.600 0.146 0.000 2.492 288 M HA -0.037 4.443 4.480 0.001 0.000 0.262 288 M C 0.947 177.256 176.300 0.014 0.000 1.090 288 M CA 0.866 56.221 55.300 0.091 0.000 1.110 288 M CB -0.289 32.356 32.600 0.076 0.000 1.407 288 M HN 0.197 nan 8.290 nan 0.000 0.470 289 T N -2.375 112.163 114.554 -0.026 0.000 2.788 289 T HA 0.061 4.412 4.350 0.001 0.000 0.287 289 T C 0.792 175.456 174.700 -0.059 0.000 1.007 289 T CA -0.694 61.382 62.100 -0.040 0.000 1.005 289 T CB 0.990 69.816 68.868 -0.071 0.000 1.012 289 T HN 0.094 nan 8.240 nan 0.000 0.530 290 D N 0.056 120.454 120.400 -0.005 0.000 2.117 290 D HA -0.113 4.528 4.640 0.001 0.000 0.198 290 D C 1.837 178.051 176.300 -0.143 0.000 0.982 290 D CA 1.343 55.385 54.000 0.070 0.000 0.828 290 D CB -0.085 40.924 40.800 0.348 0.000 0.967 290 D HN 0.865 nan 8.370 nan 0.000 0.464 291 E N 0.791 120.564 120.200 -0.712 0.000 2.070 291 E HA -0.205 4.146 4.350 0.001 0.000 0.197 291 E C 1.983 178.442 176.600 -0.236 0.000 1.004 291 E CA 1.360 57.117 56.400 -1.072 0.000 0.805 291 E CB 0.009 29.087 29.700 -1.037 0.000 0.744 291 E HN 0.165 nan 8.360 nan 0.000 0.451 292 A N 0.093 122.794 122.820 -0.199 0.000 2.015 292 A HA -0.087 4.233 4.320 0.001 0.000 0.219 292 A C 2.308 179.803 177.584 -0.149 0.000 1.163 292 A CA 1.197 53.148 52.037 -0.143 0.000 0.646 292 A CB -0.290 18.583 19.000 -0.211 0.000 0.806 292 A HN 0.221 nan 8.150 nan 0.000 0.448 293 V N -0.116 119.721 119.914 -0.130 0.000 2.307 293 V HA -0.196 3.924 4.120 0.001 0.000 0.245 293 V C 2.484 178.564 176.094 -0.023 0.000 1.045 293 V CA 1.869 64.114 62.300 -0.092 0.000 1.024 293 V CB -0.754 31.042 31.823 -0.045 0.000 0.651 293 V HN 0.506 nan 8.190 nan 0.000 0.449 294 E N 0.810 121.025 120.200 0.025 0.000 2.070 294 E HA -0.236 4.115 4.350 0.001 0.000 0.197 294 E C 2.324 178.889 176.600 -0.058 0.000 1.004 294 E CA 1.837 58.239 56.400 0.004 0.000 0.805 294 E CB -0.596 29.149 29.700 0.075 0.000 0.744 294 E HN 0.623 nan 8.360 nan 0.000 0.451 295 G N 0.493 109.334 108.800 0.069 0.000 2.408 295 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 295 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 295 G C 1.754 176.718 174.900 0.107 0.000 1.150 295 G CA 0.605 45.818 45.100 0.188 0.000 0.776 295 G HN 0.171 nan 8.290 nan 0.000 0.542 296 R N -0.114 120.410 120.500 0.040 0.000 2.090 296 R HA -0.030 4.311 4.340 0.001 0.000 0.228 296 R C 2.101 178.453 176.300 0.087 0.000 1.110 296 R CA 1.234 57.357 56.100 0.038 0.000 0.973 296 R CB -0.099 30.161 30.300 -0.066 0.000 0.869 296 R HN 0.205 nan 8.270 nan 0.000 0.440 297 D N 0.227 120.649 120.400 0.038 0.000 2.078 297 D HA -0.130 4.511 4.640 0.001 0.000 0.193 297 D C 1.680 177.999 176.300 0.032 0.000 0.990 297 D CA 1.675 55.691 54.000 0.027 0.000 0.827 297 D CB -0.300 40.499 40.800 -0.002 0.000 0.975 297 D HN 0.256 nan 8.370 nan 0.000 0.451 298 A N -0.003 122.824 122.820 0.011 0.000 2.024 298 A HA -0.168 4.152 4.320 0.001 0.000 0.220 298 A C 2.055 179.673 177.584 0.057 0.000 1.164 298 A CA 0.917 52.950 52.037 -0.005 0.000 0.643 298 A CB -0.855 18.101 19.000 -0.072 0.000 0.806 298 A HN 0.281 nan 8.150 nan 0.000 0.451 299 F N 0.317 120.258 119.950 -0.014 0.000 2.128 299 F HA -0.049 4.478 4.527 0.001 0.000 0.295 299 F C 1.832 177.632 175.800 0.001 0.000 1.100 299 F CA 1.616 59.618 58.000 0.003 0.000 1.260 299 F CB -0.247 38.764 39.000 0.019 0.000 1.009 299 F HN 0.135 nan 8.300 nan 0.000 0.476 300 L N -0.038 121.201 121.223 0.027 0.000 2.056 300 L HA -0.199 4.142 4.340 0.001 0.000 0.207 300 L C 2.155 178.954 176.870 -0.119 0.000 1.078 300 L CA 1.380 56.177 54.840 -0.071 0.000 0.749 300 L CB -0.766 41.325 42.059 0.053 0.000 0.901 300 L HN 0.170 nan 8.230 nan 0.000 0.433 301 Q N -0.079 119.678 119.800 -0.073 0.000 2.466 301 Q HA -0.080 4.260 4.340 0.001 0.000 0.210 301 Q C 0.362 176.305 176.000 -0.094 0.000 0.961 301 Q CA 0.021 55.781 55.803 -0.071 0.000 0.953 301 Q CB 0.181 28.892 28.738 -0.045 0.000 1.011 301 Q HN 0.191 nan 8.270 nan 0.000 0.516 302 K N -0.022 120.290 120.400 -0.146 0.000 3.104 302 K HA -0.244 4.076 4.320 0.001 0.000 0.285 302 K C -0.004 176.546 176.600 -0.083 0.000 1.136 302 K CA 0.678 56.877 56.287 -0.147 0.000 0.842 302 K CB -0.744 31.668 32.500 -0.146 0.000 1.217 302 K HN 0.201 nan 8.250 nan 0.000 0.467 303 R N 0.957 121.418 120.500 -0.066 0.000 2.532 303 R HA 0.273 4.614 4.340 0.001 0.000 0.272 303 R C -2.318 173.954 176.300 -0.046 0.000 1.032 303 R CA -1.704 54.364 56.100 -0.054 0.000 1.089 303 R CB 0.645 30.909 30.300 -0.059 0.000 1.098 303 R HN -0.156 nan 8.270 nan 0.000 0.526 304 P HA 0.193 nan 4.420 nan 0.000 0.271 304 P C -2.624 174.591 177.300 -0.141 0.000 1.216 304 P CA -1.285 61.780 63.100 -0.058 0.000 0.771 304 P CB 0.323 31.998 31.700 -0.043 0.000 0.864 305 P HA 0.169 nan 4.420 nan 0.000 0.275 305 P C -0.682 176.219 177.300 -0.664 0.000 1.228 305 P CA 0.183 62.963 63.100 -0.533 0.000 0.786 305 P CB 0.300 31.511 31.700 -0.816 0.000 0.927 306 D N 1.413 121.441 120.400 -0.620 0.000 2.414 306 D HA 0.220 4.860 4.640 0.001 0.000 0.232 306 D C -0.598 175.503 176.300 -0.332 0.000 1.070 306 D CA -0.535 53.221 54.000 -0.406 0.000 0.839 306 D CB 0.317 40.998 40.800 -0.198 0.000 1.079 306 D HN 0.316 nan 8.370 nan 0.000 0.521 307 W N 2.492 123.873 121.300 0.136 0.000 3.239 307 W HA 0.114 4.774 4.660 0.001 0.000 0.348 307 W C 2.052 178.649 176.519 0.129 0.000 1.183 307 W CA -0.201 57.289 57.345 0.243 0.000 1.819 307 W CB 0.226 29.796 29.460 0.184 0.000 1.091 307 W HN 0.413 nan 8.180 nan 0.000 0.629 308 S N 0.630 116.414 115.700 0.139 0.000 2.382 308 S HA -0.133 4.338 4.470 0.001 0.000 0.228 308 S C -0.406 174.137 174.600 -0.095 0.000 1.027 308 S CA 0.948 59.166 58.200 0.030 0.000 0.991 308 S CB -1.842 61.352 63.200 -0.010 0.000 0.823 308 S HN 0.106 nan 8.310 nan 0.000 0.469 309 P HA 0.091 nan 4.420 nan 0.000 0.220 309 P C -0.229 176.779 177.300 -0.487 0.000 1.148 309 P CA 0.622 63.414 63.100 -0.513 0.000 0.803 309 P CB -0.217 30.962 31.700 -0.867 0.000 0.782 310 F N 1.593 121.591 119.950 0.080 0.000 2.385 310 F HA 0.375 4.902 4.527 0.001 0.000 0.360 310 F C -1.698 174.081 175.800 -0.036 0.000 1.122 310 F CA -2.787 55.248 58.000 0.059 0.000 1.090 310 F CB 0.245 39.333 39.000 0.146 0.000 1.150 310 F HN -0.139 nan 8.300 nan 0.000 0.472 311 P HA 0.290 nan 4.420 nan 0.000 0.278 311 P C -0.815 176.312 177.300 -0.288 0.000 1.266 311 P CA -0.822 62.137 63.100 -0.235 0.000 0.807 311 P CB 0.962 32.412 31.700 -0.417 0.000 1.094 312 R N 1.089 121.496 120.500 -0.155 0.000 2.565 312 R HA 0.265 4.606 4.340 0.001 0.000 0.286 312 R C -0.262 176.060 176.300 0.035 0.000 1.256 312 R CA -0.368 55.713 56.100 -0.031 0.000 1.238 312 R CB -0.560 29.759 30.300 0.032 0.000 1.153 312 R HN 0.489 nan 8.270 nan 0.000 0.553 313 Y N 2.531 122.884 120.300 0.088 0.000 2.578 313 Y HA -0.010 4.541 4.550 0.001 0.000 0.339 313 Y C 0.745 176.699 175.900 0.090 0.000 1.231 313 Y CA 0.173 58.277 58.100 0.007 0.000 1.461 313 Y CB 0.254 38.677 38.460 -0.061 0.000 1.323 313 Y HN 0.375 nan 8.280 nan 0.000 0.590 314 F N 0.000 120.055 119.950 0.175 0.000 2.286 314 F HA 0.000 4.528 4.527 0.001 0.000 0.279 314 F CA 0.000 58.056 58.000 0.093 0.000 1.383 314 F CB 0.000 39.034 39.000 0.057 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574