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 2xbx_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.306 61.300 0.010 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 17 V N 5.177 125.100 119.914 0.015 0.000 2.383 17 V HA 0.830 4.951 4.120 0.001 0.000 0.275 17 V C 0.941 177.048 176.094 0.022 0.000 1.036 17 V CA 0.811 63.123 62.300 0.021 0.000 0.889 17 V CB 0.663 32.487 31.823 0.002 0.000 0.985 17 V HN 1.195 nan 8.190 nan 0.000 0.459 18 G N 4.007 112.823 108.800 0.026 0.000 2.512 18 G HA2 0.326 4.287 3.960 0.001 0.000 0.240 18 G HA3 0.326 4.287 3.960 0.001 0.000 0.240 18 G C 0.578 175.484 174.900 0.010 0.000 1.246 18 G CA -0.275 44.837 45.100 0.020 0.000 0.919 18 G HN 2.338 nan 8.290 nan 0.000 0.577 19 G N -1.591 107.214 108.800 0.007 0.000 2.601 19 G HA2 0.266 4.226 3.960 0.001 0.000 0.252 19 G HA3 0.266 4.226 3.960 0.001 0.000 0.252 19 G C -0.144 174.750 174.900 -0.010 0.000 1.294 19 G CA 1.441 46.539 45.100 -0.003 0.000 0.912 19 G HN 1.821 nan 8.290 nan 0.000 0.574 20 Q N -0.695 119.090 119.800 -0.024 0.000 2.511 20 Q HA 0.496 4.836 4.340 0.001 0.000 0.289 20 Q C -0.865 175.104 176.000 -0.053 0.000 1.021 20 Q CA -0.936 54.849 55.803 -0.030 0.000 0.785 20 Q CB 1.912 30.635 28.738 -0.025 0.000 1.472 20 Q HN 0.690 nan 8.270 nan 0.000 0.411 21 E N 0.509 120.677 120.200 -0.054 0.000 2.373 21 E HA 0.127 4.478 4.350 0.001 0.000 0.267 21 E C -0.664 175.882 176.600 -0.089 0.000 1.032 21 E CA -0.185 56.168 56.400 -0.078 0.000 0.889 21 E CB 0.644 30.309 29.700 -0.058 0.000 0.984 21 E HN 0.361 nan 8.360 nan 0.000 0.425 22 c N 3.480 122.004 118.600 -0.126 0.000 2.644 22 c HA 0.106 4.676 4.570 0.001 0.000 0.417 22 c C 0.871 174.895 174.090 -0.109 0.000 1.304 22 c CA -0.411 55.839 56.329 -0.132 0.000 2.035 22 c CB -0.386 42.013 42.510 -0.185 0.000 2.673 22 c HN 0.627 nan 8.230 nan 0.000 0.602 23 K N 1.158 121.499 120.400 -0.097 0.000 2.098 23 K HA 0.215 4.536 4.320 0.001 0.000 0.244 23 K C -0.275 176.268 176.600 -0.095 0.000 1.014 23 K CA -0.557 55.684 56.287 -0.077 0.000 0.917 23 K CB 0.418 32.883 32.500 -0.059 0.000 1.072 23 K HN 0.589 nan 8.250 nan 0.000 0.477 24 D N -0.084 120.272 120.400 -0.074 0.000 2.487 24 D HA 0.064 4.705 4.640 0.001 0.000 0.243 24 D C 0.982 177.223 176.300 -0.099 0.000 1.154 24 D CA 1.996 55.950 54.000 -0.076 0.000 0.876 24 D CB 0.232 41.002 40.800 -0.049 0.000 1.161 24 D HN 0.673 nan 8.370 nan 0.000 0.478 25 G N 3.323 112.043 108.800 -0.134 0.000 2.212 25 G HA2 -0.385 3.576 3.960 0.001 0.000 0.266 25 G HA3 -0.385 3.576 3.960 0.001 0.000 0.266 25 G C 1.017 175.764 174.900 -0.256 0.000 0.978 25 G CA 0.594 45.592 45.100 -0.171 0.000 0.632 25 G HN 0.597 nan 8.290 nan 0.000 0.537 26 E N -0.873 119.175 120.200 -0.254 0.000 2.216 26 E HA 0.077 4.427 4.350 0.001 0.000 0.192 26 E C 0.733 177.018 176.600 -0.525 0.000 0.988 26 E CA 1.164 57.385 56.400 -0.299 0.000 0.834 26 E CB -0.062 29.524 29.700 -0.191 0.000 0.772 26 E HN 0.559 nan 8.360 nan 0.000 0.479 27 c N 1.624 119.865 118.600 -0.599 0.000 3.290 27 c HA 0.276 4.847 4.570 0.001 0.000 0.206 27 c C -1.566 171.948 174.090 -0.960 0.000 1.639 27 c CA -1.055 54.756 56.329 -0.864 0.000 1.408 27 c CB 0.347 42.593 42.510 -0.439 0.000 2.197 27 c HN 0.343 nan 8.230 nan 0.000 0.508 28 P HA -0.109 nan 4.420 nan 0.000 0.222 28 P C 0.850 177.890 177.300 -0.433 0.000 1.147 28 P CA 1.407 64.122 63.100 -0.641 0.000 0.790 28 P CB 0.001 31.392 31.700 -0.515 0.000 0.780 29 W N -0.472 120.780 121.300 -0.081 0.000 3.256 29 W HA 0.366 5.027 4.660 0.001 0.000 0.269 29 W C 0.704 177.218 176.519 -0.009 0.000 1.310 29 W CA -0.686 56.626 57.345 -0.055 0.000 1.673 29 W CB -1.622 27.802 29.460 -0.061 0.000 1.115 29 W HN -0.115 nan 8.180 nan 0.000 0.686 30 Q N 2.508 122.305 119.800 -0.005 0.000 2.337 30 Q HA 0.437 4.778 4.340 0.001 0.000 0.270 30 Q C -0.416 175.649 176.000 0.108 0.000 1.002 30 Q CA 0.437 56.288 55.803 0.081 0.000 0.888 30 Q CB 0.912 29.650 28.738 0.000 0.000 1.222 30 Q HN 0.261 nan 8.270 nan 0.000 0.400 31 A N 3.823 126.720 122.820 0.129 0.000 2.454 31 A HA 0.764 5.085 4.320 0.001 0.000 0.302 31 A C -1.907 175.728 177.584 0.086 0.000 1.079 31 A CA -0.742 51.357 52.037 0.104 0.000 0.731 31 A CB 1.415 20.471 19.000 0.093 0.000 1.299 31 A HN 0.675 nan 8.150 nan 0.000 0.413 32 L N 1.550 122.794 121.223 0.035 0.000 2.385 32 L HA 0.633 4.973 4.340 0.001 0.000 0.273 32 L C -1.257 175.546 176.870 -0.112 0.000 0.990 32 L CA -0.337 54.469 54.840 -0.057 0.000 0.821 32 L CB 1.487 43.452 42.059 -0.157 0.000 1.279 32 L HN 0.632 nan 8.230 nan 0.000 0.412 33 L N 6.307 127.359 121.223 -0.285 0.000 2.276 33 L HA 0.519 4.859 4.340 0.001 0.000 0.286 33 L C -0.181 176.512 176.870 -0.295 0.000 1.061 33 L CA -0.583 54.054 54.840 -0.338 0.000 0.807 33 L CB 1.099 42.650 42.059 -0.847 0.000 1.177 33 L HN 0.631 nan 8.230 nan 0.000 0.429 34 I N 0.202 120.843 120.570 0.119 0.000 2.474 34 I HA 0.503 4.673 4.170 0.001 0.000 0.294 34 I C -0.307 176.088 176.117 0.464 0.000 1.005 34 I CA -0.887 60.558 61.300 0.241 0.000 1.113 34 I CB 1.761 39.824 38.000 0.105 0.000 1.289 34 I HN 0.545 nan 8.210 nan 0.000 0.436 35 N N 3.569 122.538 118.700 0.448 0.000 2.418 35 N HA 0.164 4.905 4.740 0.001 0.000 0.283 35 N C 0.406 176.002 175.510 0.143 0.000 1.267 35 N CA -0.386 52.820 53.050 0.261 0.000 0.975 35 N CB 0.236 38.741 38.487 0.030 0.000 1.167 35 N HN 0.706 nan 8.380 nan 0.000 0.581 36 E N -0.595 119.650 120.200 0.076 0.000 2.209 36 E HA -0.193 4.157 4.350 0.001 0.000 0.196 36 E C 0.553 177.176 176.600 0.039 0.000 0.993 36 E CA 1.191 57.619 56.400 0.047 0.000 0.819 36 E CB -0.150 29.563 29.700 0.021 0.000 0.745 36 E HN 0.652 nan 8.360 nan 0.000 0.477 37 E N 0.416 120.640 120.200 0.040 0.000 2.502 37 E HA -0.008 4.343 4.350 0.001 0.000 0.194 37 E C -0.107 176.517 176.600 0.040 0.000 1.062 37 E CA -0.147 56.273 56.400 0.033 0.000 0.867 37 E CB 0.060 29.777 29.700 0.029 0.000 0.888 37 E HN 0.210 nan 8.360 nan 0.000 0.510 38 N N 1.501 120.234 118.700 0.056 0.000 2.776 38 N HA -0.210 4.531 4.740 0.001 0.000 0.250 38 N C -0.353 175.183 175.510 0.043 0.000 1.112 38 N CA 0.992 54.070 53.050 0.048 0.000 0.733 38 N CB -1.174 37.327 38.487 0.024 0.000 1.097 38 N HN 0.448 nan 8.380 nan 0.000 0.558 39 E N 0.428 120.673 120.200 0.075 0.000 2.179 39 E HA 0.507 4.858 4.350 0.001 0.000 0.275 39 E C 0.460 177.137 176.600 0.128 0.000 0.945 39 E CA -0.585 55.857 56.400 0.071 0.000 0.792 39 E CB 1.040 30.784 29.700 0.074 0.000 1.125 39 E HN 0.226 nan 8.360 nan 0.000 0.397 40 G N 2.976 111.796 108.800 0.033 0.000 2.398 40 G HA2 0.221 4.182 3.960 0.001 0.000 0.246 40 G HA3 0.221 4.182 3.960 0.001 0.000 0.246 40 G C -0.041 174.922 174.900 0.105 0.000 1.289 40 G CA -0.198 44.892 45.100 -0.017 0.000 0.869 40 G HN 0.639 nan 8.290 nan 0.000 0.543 41 F N -0.970 118.971 119.950 -0.014 0.000 2.880 41 F HA 0.566 5.093 4.527 0.001 0.000 0.346 41 F C 0.208 176.002 175.800 -0.009 0.000 1.054 41 F CA -1.246 56.752 58.000 -0.004 0.000 1.151 41 F CB 0.216 39.210 39.000 -0.011 0.000 1.066 41 F HN 0.511 nan 8.300 nan 0.000 0.566 42 c N 0.610 118.834 118.600 -0.625 0.000 3.307 42 c HA 0.771 5.341 4.570 0.001 0.000 0.333 42 c C 0.613 174.508 174.090 -0.326 0.000 1.291 42 c CA -0.527 55.553 56.329 -0.417 0.000 1.273 42 c CB 1.171 43.353 42.510 -0.546 0.000 1.580 42 c HN 0.700 nan 8.230 nan 0.000 0.481 43 G N 0.007 108.720 108.800 -0.145 0.000 2.613 43 G HA2 0.832 4.793 3.960 0.001 0.000 0.303 43 G HA3 0.832 4.793 3.960 0.001 0.000 0.303 43 G C -0.327 174.543 174.900 -0.051 0.000 1.312 43 G CA 0.142 45.215 45.100 -0.045 0.000 1.036 43 G HN 1.382 nan 8.290 nan 0.000 0.513 44 G N -2.189 106.629 108.800 0.030 0.000 2.623 44 G HA2 0.553 4.513 3.960 0.001 0.000 0.290 44 G HA3 0.553 4.513 3.960 0.001 0.000 0.290 44 G C -1.373 173.601 174.900 0.123 0.000 1.437 44 G CA -0.380 44.755 45.100 0.059 0.000 0.798 44 G HN 0.668 nan 8.290 nan 0.000 0.488 45 T N 0.974 115.615 114.554 0.146 0.000 2.812 45 T HA 0.479 4.830 4.350 0.001 0.000 0.282 45 T C 0.174 174.984 174.700 0.183 0.000 0.990 45 T CA -0.210 62.003 62.100 0.189 0.000 0.960 45 T CB 1.298 70.267 68.868 0.169 0.000 0.948 45 T HN 0.424 nan 8.240 nan 0.000 0.438 46 I N 3.741 124.433 120.570 0.203 0.000 2.533 46 I HA 0.121 4.292 4.170 0.001 0.000 0.284 46 I C 0.996 177.214 176.117 0.170 0.000 1.109 46 I CA 0.028 61.437 61.300 0.181 0.000 1.412 46 I CB 0.707 38.806 38.000 0.164 0.000 1.396 46 I HN 0.599 nan 8.210 nan 0.000 0.543 47 L N 4.906 126.245 121.223 0.194 0.000 2.500 47 L HA 0.178 4.519 4.340 0.001 0.000 0.219 47 L C 0.756 177.752 176.870 0.209 0.000 1.057 47 L CA 0.267 55.213 54.840 0.176 0.000 0.854 47 L CB 0.068 42.240 42.059 0.189 0.000 1.078 47 L HN 0.807 nan 8.230 nan 0.000 0.480 48 S N -1.999 113.884 115.700 0.305 0.000 2.703 48 S HA 0.084 4.554 4.470 0.001 0.000 0.273 48 S C 0.388 175.247 174.600 0.432 0.000 1.178 48 S CA -0.311 58.132 58.200 0.405 0.000 0.838 48 S CB 1.164 64.595 63.200 0.385 0.000 1.178 48 S HN 0.248 nan 8.310 nan 0.000 0.494 49 E N -0.005 120.366 120.200 0.284 0.000 2.265 49 E HA -0.072 4.279 4.350 0.001 0.000 0.196 49 E C 0.524 176.921 176.600 -0.338 0.000 0.996 49 E CA 1.183 57.469 56.400 -0.190 0.000 0.832 49 E CB -0.398 28.986 29.700 -0.526 0.000 0.756 49 E HN 0.568 nan 8.360 nan 0.000 0.491 50 F N -0.636 119.317 119.950 0.005 0.000 2.720 50 F HA 0.293 4.821 4.527 0.001 0.000 0.301 50 F C -0.071 175.487 175.800 -0.403 0.000 1.103 50 F CA -0.175 57.693 58.000 -0.219 0.000 1.291 50 F CB 0.620 39.425 39.000 -0.326 0.000 1.086 50 F HN -0.129 nan 8.300 nan 0.000 0.592 51 Y N 0.423 120.847 120.300 0.206 0.000 2.446 51 Y HA 0.565 5.116 4.550 0.001 0.000 0.345 51 Y C -0.188 175.791 175.900 0.132 0.000 0.984 51 Y CA -1.489 56.706 58.100 0.158 0.000 1.058 51 Y CB 1.491 40.038 38.460 0.145 0.000 1.220 51 Y HN -0.362 nan 8.280 nan 0.000 0.455 52 I N 4.132 124.867 120.570 0.274 0.000 2.509 52 I HA 0.286 4.457 4.170 0.001 0.000 0.293 52 I C -0.906 175.345 176.117 0.223 0.000 1.020 52 I CA -0.942 60.483 61.300 0.208 0.000 1.088 52 I CB 1.658 39.752 38.000 0.157 0.000 1.267 52 I HN 0.430 nan 8.210 nan 0.000 0.430 53 L N 5.648 126.986 121.223 0.193 0.000 2.295 53 L HA 0.710 5.051 4.340 0.001 0.000 0.285 53 L C 0.026 176.973 176.870 0.128 0.000 1.035 53 L CA 0.716 55.666 54.840 0.183 0.000 0.806 53 L CB 1.500 43.668 42.059 0.182 0.000 1.214 53 L HN 0.818 nan 8.230 nan 0.000 0.426 54 T N 2.981 117.592 114.554 0.095 0.000 2.645 54 T HA 0.813 5.164 4.350 0.001 0.000 0.300 54 T C -1.389 173.284 174.700 -0.045 0.000 1.210 54 T CA -0.061 62.046 62.100 0.012 0.000 1.034 54 T CB 1.100 69.947 68.868 -0.036 0.000 1.537 54 T HN 0.856 nan 8.240 nan 0.000 0.492 55 A N 0.565 123.296 122.820 -0.149 0.000 2.310 55 A HA 0.740 5.061 4.320 0.001 0.000 0.299 55 A C 1.462 178.845 177.584 -0.334 0.000 1.147 55 A CA 0.225 52.121 52.037 -0.234 0.000 0.818 55 A CB 0.423 19.236 19.000 -0.312 0.000 1.096 55 A HN 1.210 nan 8.150 nan 0.000 0.495 56 A N 1.324 123.892 122.820 -0.421 0.000 1.940 56 A HA -0.187 4.133 4.320 0.001 0.000 0.219 56 A C 1.820 179.072 177.584 -0.553 0.000 1.176 56 A CA 1.902 53.635 52.037 -0.508 0.000 0.631 56 A CB -1.065 17.462 19.000 -0.788 0.000 0.814 56 A HN 1.108 nan 8.150 nan 0.000 0.446 57 H N -1.731 116.843 119.070 -0.826 0.000 2.491 57 H HA -0.094 4.463 4.556 0.001 0.000 0.290 57 H C 1.861 177.188 175.328 -0.001 0.000 1.050 57 H CA 1.426 57.193 56.048 -0.468 0.000 1.309 57 H CB -0.806 28.745 29.762 -0.352 0.000 1.392 57 H HN 0.423 nan 8.280 nan 0.000 0.554 58 c N 1.231 119.578 118.600 -0.422 0.000 2.432 58 c HA 0.017 4.587 4.570 0.001 0.000 0.280 58 c C 2.985 177.095 174.090 0.035 0.000 1.353 58 c CA 0.212 56.437 56.329 -0.174 0.000 1.766 58 c CB -0.980 41.347 42.510 -0.305 0.000 1.924 58 c HN 0.519 nan 8.230 nan 0.000 0.509 59 L N -0.988 120.252 121.223 0.029 0.000 2.362 59 L HA -0.109 4.232 4.340 0.001 0.000 0.219 59 L C 0.839 177.727 176.870 0.029 0.000 1.134 59 L CA 1.050 55.902 54.840 0.019 0.000 0.807 59 L CB -0.575 41.481 42.059 -0.004 0.000 0.927 59 L HN 0.378 nan 8.230 nan 0.000 0.447 60 Y N 1.018 121.324 120.300 0.011 0.000 3.007 60 Y HA 0.342 4.893 4.550 0.001 0.000 0.390 60 Y C 1.273 177.166 175.900 -0.012 0.000 1.065 60 Y CA -1.135 56.985 58.100 0.034 0.000 1.845 60 Y CB -1.304 37.204 38.460 0.080 0.000 1.828 60 Y HN 0.020 nan 8.280 nan 0.000 0.458 61 A N 0.916 123.521 122.820 -0.359 0.000 2.589 61 A HA -0.200 4.121 4.320 0.001 0.000 0.259 61 A C 1.938 179.488 177.584 -0.056 0.000 1.000 61 A CA 0.531 52.351 52.037 -0.362 0.000 0.847 61 A CB 0.030 18.534 19.000 -0.828 0.000 0.885 61 A HN 0.774 nan 8.150 nan 0.000 0.508 62 K N 2.036 122.419 120.400 -0.028 0.000 2.074 62 K HA -0.156 4.164 4.320 0.001 0.000 0.209 62 K C 0.635 177.278 176.600 0.071 0.000 1.048 62 K CA 1.583 57.882 56.287 0.019 0.000 0.926 62 K CB -0.034 32.465 32.500 -0.001 0.000 0.713 62 K HN 0.801 nan 8.250 nan 0.000 0.444 63 R N -0.717 119.833 120.500 0.084 0.000 2.725 63 R HA 0.349 4.690 4.340 0.001 0.000 0.277 63 R C -1.226 175.203 176.300 0.214 0.000 0.987 63 R CA -0.754 55.391 56.100 0.076 0.000 0.901 63 R CB 1.701 32.000 30.300 -0.001 0.000 1.207 63 R HN 0.072 nan 8.270 nan 0.000 0.463 64 F N -1.223 118.778 119.950 0.083 0.000 2.713 64 F HA 0.654 5.182 4.527 0.001 0.000 0.311 64 F C -1.422 174.452 175.800 0.123 0.000 1.141 64 F CA -1.262 56.838 58.000 0.166 0.000 0.939 64 F CB 1.246 40.468 39.000 0.371 0.000 1.325 64 F HN 0.076 nan 8.300 nan 0.000 0.453 65 K N 0.901 121.470 120.400 0.282 0.000 2.349 65 K HA 0.802 5.122 4.320 0.001 0.000 0.243 65 K C -1.625 175.132 176.600 0.262 0.000 1.058 65 K CA -1.060 55.313 56.287 0.144 0.000 0.871 65 K CB 2.554 35.107 32.500 0.089 0.000 1.337 65 K HN 0.575 nan 8.250 nan 0.000 0.469 66 V N 1.192 121.216 119.914 0.183 0.000 2.540 66 V HA 0.457 4.578 4.120 0.001 0.000 0.302 66 V C -0.283 175.893 176.094 0.136 0.000 1.035 66 V CA -0.891 61.509 62.300 0.167 0.000 0.873 66 V CB 1.911 33.833 31.823 0.166 0.000 0.992 66 V HN 0.568 nan 8.190 nan 0.000 0.428 67 R N 3.376 123.927 120.500 0.085 0.000 2.494 67 R HA 0.809 5.150 4.340 0.001 0.000 0.305 67 R C -1.005 175.342 176.300 0.078 0.000 0.959 67 R CA -0.370 55.772 56.100 0.070 0.000 0.864 67 R CB 1.932 32.231 30.300 -0.002 0.000 1.159 67 R HN 0.673 nan 8.270 nan 0.000 0.446 68 V N 0.668 120.649 119.914 0.110 0.000 3.019 68 V HA 0.774 4.895 4.120 0.001 0.000 0.317 68 V C 0.781 176.923 176.094 0.080 0.000 1.094 68 V CA 0.027 62.386 62.300 0.098 0.000 1.000 68 V CB 1.471 33.359 31.823 0.110 0.000 1.060 68 V HN 0.950 nan 8.190 nan 0.000 0.443 69 G N 0.722 109.561 108.800 0.065 0.000 2.168 69 G HA2 -0.237 3.724 3.960 0.001 0.000 0.263 69 G HA3 -0.237 3.724 3.960 0.001 0.000 0.263 69 G C -0.038 174.895 174.900 0.055 0.000 0.977 69 G CA 0.651 45.778 45.100 0.046 0.000 0.659 69 G HN 1.154 nan 8.290 nan 0.000 0.533 70 D N -0.694 119.759 120.400 0.088 0.000 2.210 70 D HA 0.611 5.252 4.640 0.001 0.000 0.249 70 D C 1.423 177.878 176.300 0.259 0.000 1.078 70 D CA -0.636 53.431 54.000 0.113 0.000 0.875 70 D CB 0.608 41.422 40.800 0.023 0.000 1.175 70 D HN 0.274 nan 8.370 nan 0.000 0.440 71 R N 1.770 122.394 120.500 0.207 0.000 2.453 71 R HA 0.168 4.509 4.340 0.001 0.000 0.233 71 R C -0.016 176.439 176.300 0.258 0.000 0.895 71 R CA -0.273 55.948 56.100 0.202 0.000 1.028 71 R CB 0.539 30.868 30.300 0.049 0.000 1.255 71 R HN 0.236 nan 8.270 nan 0.000 0.571 72 N N 0.526 119.354 118.700 0.213 0.000 2.519 72 N HA 0.004 4.745 4.740 0.001 0.000 0.286 72 N C 0.281 175.850 175.510 0.099 0.000 1.079 72 N CA -0.050 53.101 53.050 0.168 0.000 0.878 72 N CB 1.840 40.378 38.487 0.085 0.000 1.375 72 N HN -0.008 nan 8.380 nan 0.000 0.514 73 T N -0.252 114.348 114.554 0.076 0.000 3.072 73 T HA 0.047 4.398 4.350 0.001 0.000 0.266 73 T C 0.782 175.475 174.700 -0.012 0.000 1.127 73 T CA 0.993 63.065 62.100 -0.046 0.000 1.107 73 T CB 0.028 68.812 68.868 -0.141 0.000 0.910 73 T HN 0.535 nan 8.240 nan 0.000 0.513 74 E N 0.382 120.594 120.200 0.020 0.000 2.474 74 E HA 0.126 4.476 4.350 0.001 0.000 0.195 74 E C 0.042 176.650 176.600 0.013 0.000 1.039 74 E CA 0.083 56.492 56.400 0.015 0.000 0.881 74 E CB 0.329 30.044 29.700 0.024 0.000 0.970 74 E HN 0.466 nan 8.360 nan 0.000 0.486 75 Q N 0.597 120.406 119.800 0.015 0.000 2.323 75 Q HA 0.289 4.630 4.340 0.001 0.000 0.271 75 Q C -1.026 174.980 176.000 0.009 0.000 1.048 75 Q CA -0.235 55.576 55.803 0.012 0.000 0.792 75 Q CB 2.049 30.797 28.738 0.017 0.000 1.280 75 Q HN 0.086 nan 8.270 nan 0.000 0.441 76 E N 1.940 122.142 120.200 0.004 0.000 2.152 76 E HA 0.236 4.587 4.350 0.001 0.000 0.285 76 E C -0.642 175.961 176.600 0.004 0.000 1.043 76 E CA 0.021 56.421 56.400 0.001 0.000 0.839 76 E CB 0.977 30.675 29.700 -0.003 0.000 1.069 76 E HN 0.334 nan 8.360 nan 0.000 0.399 77 E N 1.069 121.273 120.200 0.007 0.000 2.299 77 E HA 0.385 4.736 4.350 0.001 0.000 0.265 77 E C -0.074 176.529 176.600 0.006 0.000 0.911 77 E CA -1.152 55.253 56.400 0.007 0.000 0.789 77 E CB 1.527 31.233 29.700 0.011 0.000 1.246 77 E HN 0.512 nan 8.360 nan 0.000 0.427 78 G N -0.246 108.557 108.800 0.004 0.000 2.287 78 G HA2 0.259 4.220 3.960 0.001 0.000 0.235 78 G HA3 0.259 4.220 3.960 0.001 0.000 0.235 78 G C 0.887 175.792 174.900 0.007 0.000 1.258 78 G CA 0.552 45.654 45.100 0.004 0.000 0.884 78 G HN 0.739 nan 8.290 nan 0.000 0.518 79 G N 1.478 110.284 108.800 0.010 0.000 2.279 79 G HA2 -0.232 3.729 3.960 0.001 0.000 0.223 79 G HA3 -0.232 3.729 3.960 0.001 0.000 0.223 79 G C 0.364 175.279 174.900 0.026 0.000 1.015 79 G CA 0.314 45.425 45.100 0.018 0.000 0.621 79 G HN 0.814 nan 8.290 nan 0.000 0.506 80 E N 1.047 121.259 120.200 0.020 0.000 2.392 80 E HA 0.530 4.881 4.350 0.001 0.000 0.264 80 E C 0.329 176.940 176.600 0.017 0.000 1.024 80 E CA 0.595 57.009 56.400 0.022 0.000 0.903 80 E CB 1.097 30.803 29.700 0.010 0.000 0.963 80 E HN 1.052 nan 8.360 nan 0.000 0.432 81 A N 2.301 125.141 122.820 0.033 0.000 2.574 81 A HA 0.509 4.830 4.320 0.001 0.000 0.297 81 A C -1.232 176.365 177.584 0.023 0.000 1.062 81 A CA -0.692 51.346 52.037 0.003 0.000 0.686 81 A CB 1.445 20.452 19.000 0.011 0.000 1.285 81 A HN 0.328 nan 8.150 nan 0.000 0.403 82 V N 2.900 122.770 119.914 -0.073 0.000 2.547 82 V HA 0.537 4.657 4.120 0.001 0.000 0.299 82 V C -0.484 175.495 176.094 -0.193 0.000 1.040 82 V CA -0.473 61.801 62.300 -0.043 0.000 0.913 82 V CB 1.578 33.379 31.823 -0.035 0.000 0.992 82 V HN 0.888 nan 8.190 nan 0.000 0.449 83 H N 2.437 121.508 119.070 0.001 0.000 2.589 83 H HA 0.444 5.001 4.556 0.001 0.000 0.351 83 H C -0.678 174.645 175.328 -0.008 0.000 1.074 83 H CA -0.569 55.475 56.048 -0.006 0.000 1.203 83 H CB 2.370 32.130 29.762 -0.004 0.000 1.558 83 H HN 0.681 nan 8.280 nan 0.000 0.522 84 E N 1.549 121.791 120.200 0.069 0.000 2.349 84 E HA 0.241 4.592 4.350 0.001 0.000 0.265 84 E C -0.386 176.218 176.600 0.007 0.000 1.064 84 E CA -0.691 55.713 56.400 0.007 0.000 0.886 84 E CB 1.717 31.404 29.700 -0.023 0.000 1.036 84 E HN 0.166 nan 8.360 nan 0.000 0.413 85 V N 2.836 122.703 119.914 -0.078 0.000 2.432 85 V HA 0.010 4.131 4.120 0.001 0.000 0.275 85 V C 1.099 177.146 176.094 -0.079 0.000 1.043 85 V CA 0.137 62.387 62.300 -0.082 0.000 0.925 85 V CB 1.221 32.925 31.823 -0.198 0.000 0.985 85 V HN 0.811 nan 8.190 nan 0.000 0.466 86 E N 3.627 123.801 120.200 -0.042 0.000 2.102 86 E HA 0.079 4.430 4.350 0.001 0.000 0.190 86 E C -0.121 176.453 176.600 -0.043 0.000 0.971 86 E CA 0.708 57.082 56.400 -0.044 0.000 0.821 86 E CB 0.757 30.433 29.700 -0.039 0.000 0.777 86 E HN 0.532 nan 8.360 nan 0.000 0.460 87 V N 1.296 121.193 119.914 -0.028 0.000 2.760 87 V HA 0.302 4.422 4.120 0.001 0.000 0.309 87 V C -0.698 175.422 176.094 0.043 0.000 1.077 87 V CA -0.878 61.422 62.300 -0.000 0.000 0.910 87 V CB 2.032 33.858 31.823 0.004 0.000 1.008 87 V HN -0.108 nan 8.190 nan 0.000 0.424 88 V N 5.525 125.475 119.914 0.061 0.000 2.417 88 V HA 0.526 4.647 4.120 0.001 0.000 0.291 88 V C -0.319 175.846 176.094 0.118 0.000 1.024 88 V CA -0.315 62.056 62.300 0.118 0.000 0.861 88 V CB 1.682 33.587 31.823 0.137 0.000 0.985 88 V HN 0.701 nan 8.190 nan 0.000 0.436 89 I N 5.319 125.982 120.570 0.156 0.000 2.405 89 I HA 0.433 4.604 4.170 0.001 0.000 0.280 89 I C 0.013 176.314 176.117 0.307 0.000 1.027 89 I CA -0.381 61.015 61.300 0.159 0.000 1.161 89 I CB 1.085 39.115 38.000 0.049 0.000 1.300 89 I HN 0.515 nan 8.210 nan 0.000 0.463 90 K N 5.255 125.819 120.400 0.274 0.000 2.130 90 K HA 0.266 4.587 4.320 0.001 0.000 0.268 90 K C -0.012 176.812 176.600 0.373 0.000 0.983 90 K CA -0.633 55.823 56.287 0.283 0.000 0.893 90 K CB 0.995 33.598 32.500 0.170 0.000 1.066 90 K HN 0.481 nan 8.250 nan 0.000 0.450 91 H N 4.038 123.214 119.070 0.177 0.000 3.004 91 H HA -0.008 4.549 4.556 0.001 0.000 0.316 91 H C 0.376 175.769 175.328 0.107 0.000 1.014 91 H CA 0.685 56.759 56.048 0.043 0.000 1.454 91 H CB 0.818 30.306 29.762 -0.456 0.000 1.472 91 H HN 0.697 nan 8.280 nan 0.000 0.571 92 N N 4.494 123.218 118.700 0.042 0.000 2.348 92 N HA -0.129 4.612 4.740 0.001 0.000 0.185 92 N C 1.124 176.690 175.510 0.092 0.000 1.019 92 N CA 0.912 54.008 53.050 0.078 0.000 0.880 92 N CB 0.117 38.609 38.487 0.007 0.000 0.965 92 N HN 0.601 nan 8.380 nan 0.000 0.437 93 R N -0.491 120.105 120.500 0.159 0.000 2.334 93 R HA 0.124 4.465 4.340 0.001 0.000 0.216 93 R C 0.108 176.375 176.300 -0.055 0.000 0.905 93 R CA -0.438 55.549 56.100 -0.187 0.000 1.064 93 R CB -0.034 29.700 30.300 -0.944 0.000 1.046 93 R HN 0.046 nan 8.270 nan 0.000 0.508 94 F N 1.584 121.558 119.950 0.039 0.000 2.518 94 F HA 0.099 4.627 4.527 0.001 0.000 0.359 94 F C 0.236 176.040 175.800 0.007 0.000 1.118 94 F CA 0.585 58.615 58.000 0.051 0.000 1.287 94 F CB 0.946 39.970 39.000 0.039 0.000 1.132 94 F HN -0.251 nan 8.300 nan 0.000 0.587 95 T N 5.214 119.005 114.554 -1.271 0.000 2.982 95 T HA 0.241 4.592 4.350 0.001 0.000 0.321 95 T C 0.364 174.275 174.700 -1.314 0.000 1.229 95 T CA -0.791 60.716 62.100 -0.988 0.000 1.044 95 T CB 1.505 70.129 68.868 -0.406 0.000 1.184 95 T HN 0.795 nan 8.240 nan 0.000 0.477 96 K N 1.469 121.314 120.400 -0.924 0.000 2.439 96 K HA -0.018 4.302 4.320 0.001 0.000 0.197 96 K C 1.828 178.246 176.600 -0.302 0.000 1.041 96 K CA 0.807 56.714 56.287 -0.633 0.000 0.970 96 K CB 0.147 32.433 32.500 -0.356 0.000 0.773 96 K HN 0.734 nan 8.250 nan 0.000 0.479 97 E N 0.492 120.516 120.200 -0.292 0.000 2.110 97 E HA -0.183 4.168 4.350 0.001 0.000 0.193 97 E C 1.383 177.883 176.600 -0.165 0.000 0.988 97 E CA 1.816 58.110 56.400 -0.177 0.000 0.804 97 E CB 0.227 29.847 29.700 -0.134 0.000 0.745 97 E HN 0.333 nan 8.360 nan 0.000 0.458 98 T N -4.334 110.105 114.554 -0.193 0.000 2.959 98 T HA 0.032 4.383 4.350 0.001 0.000 0.254 98 T C 0.360 174.997 174.700 -0.105 0.000 1.003 98 T CA 0.096 62.118 62.100 -0.131 0.000 0.950 98 T CB -0.059 68.775 68.868 -0.056 0.000 1.090 98 T HN 0.267 nan 8.240 nan 0.000 0.503 99 Y N 1.223 121.291 120.300 -0.386 0.000 4.604 99 Y HA -0.168 4.382 4.550 0.001 0.000 0.230 99 Y C 0.391 176.332 175.900 0.068 0.000 1.066 99 Y CA 0.437 58.416 58.100 -0.201 0.000 1.990 99 Y CB -2.045 36.134 38.460 -0.468 0.000 1.619 99 Y HN 0.413 nan 8.280 nan 0.000 0.649 100 D N -0.533 119.902 120.400 0.058 0.000 2.344 100 D HA 0.258 4.899 4.640 0.001 0.000 0.244 100 D C 0.510 176.956 176.300 0.244 0.000 1.134 100 D CA 0.316 54.366 54.000 0.083 0.000 0.930 100 D CB 0.130 40.950 40.800 0.034 0.000 1.175 100 D HN 0.042 nan 8.370 nan 0.000 0.437 101 F N -0.172 119.821 119.950 0.071 0.000 3.074 101 F HA -0.233 4.294 4.527 0.001 0.000 0.287 101 F C 0.431 176.123 175.800 -0.179 0.000 0.932 101 F CA 0.301 58.175 58.000 -0.210 0.000 0.995 101 F CB -1.467 37.313 39.000 -0.366 0.000 0.966 101 F HN 0.285 nan 8.300 nan 0.000 0.721 102 D N 2.130 122.559 120.400 0.048 0.000 2.551 102 D HA 0.486 5.126 4.640 0.001 0.000 0.223 102 D C -0.018 176.137 176.300 -0.242 0.000 1.144 102 D CA 0.337 54.313 54.000 -0.039 0.000 1.025 102 D CB 0.035 40.946 40.800 0.185 0.000 1.085 102 D HN 0.455 nan 8.370 nan 0.000 0.506 103 I N 0.769 121.117 120.570 -0.369 0.000 2.841 103 I HA 0.670 4.841 4.170 0.001 0.000 0.298 103 I C -1.953 174.044 176.117 -0.200 0.000 1.304 103 I CA -0.586 60.504 61.300 -0.350 0.000 1.019 103 I CB 1.747 39.334 38.000 -0.688 0.000 1.282 103 I HN 0.245 nan 8.210 nan 0.000 0.432 104 A N 5.721 128.562 122.820 0.034 0.000 2.594 104 A HA 0.812 5.132 4.320 0.001 0.000 0.295 104 A C -2.047 175.734 177.584 0.328 0.000 1.071 104 A CA -0.506 51.684 52.037 0.255 0.000 0.685 104 A CB 1.999 21.074 19.000 0.125 0.000 1.285 104 A HN 0.433 nan 8.150 nan 0.000 0.405 105 V N 1.754 121.895 119.914 0.378 0.000 2.604 105 V HA 0.537 4.658 4.120 0.001 0.000 0.305 105 V C -0.684 175.576 176.094 0.276 0.000 1.043 105 V CA -0.378 62.103 62.300 0.303 0.000 0.888 105 V CB 1.568 33.522 31.823 0.218 0.000 0.995 105 V HN 0.728 nan 8.190 nan 0.000 0.429 106 L N 4.900 126.290 121.223 0.277 0.000 2.313 106 L HA 0.651 4.992 4.340 0.001 0.000 0.283 106 L C 0.023 176.974 176.870 0.135 0.000 1.013 106 L CA -0.523 54.444 54.840 0.211 0.000 0.816 106 L CB 1.611 43.800 42.059 0.217 0.000 1.236 106 L HN 0.542 nan 8.230 nan 0.000 0.419 107 R N 3.631 124.136 120.500 0.008 0.000 2.294 107 R HA 0.573 4.914 4.340 0.001 0.000 0.319 107 R C -0.895 175.332 176.300 -0.122 0.000 0.984 107 R CA -0.607 55.313 56.100 -0.300 0.000 0.861 107 R CB 0.919 31.024 30.300 -0.324 0.000 1.104 107 R HN 0.610 nan 8.270 nan 0.000 0.451 108 L N 4.292 125.473 121.223 -0.069 0.000 2.418 108 L HA 0.175 4.515 4.340 0.001 0.000 0.265 108 L C 1.686 178.641 176.870 0.142 0.000 1.143 108 L CA -0.100 54.769 54.840 0.049 0.000 0.809 108 L CB 0.970 43.037 42.059 0.014 0.000 1.124 108 L HN 0.714 nan 8.230 nan 0.000 0.456 109 K N 0.360 120.830 120.400 0.116 0.000 2.097 109 K HA -0.062 4.259 4.320 0.001 0.000 0.205 109 K C 0.467 177.196 176.600 0.214 0.000 1.050 109 K CA 1.232 57.587 56.287 0.113 0.000 0.938 109 K CB 0.221 32.753 32.500 0.054 0.000 0.718 109 K HN 0.829 nan 8.250 nan 0.000 0.442 110 T N -0.214 114.470 114.554 0.215 0.000 2.893 110 T HA 0.423 4.773 4.350 0.001 0.000 0.291 110 T C -2.892 171.786 174.700 -0.036 0.000 1.028 110 T CA -2.305 59.892 62.100 0.161 0.000 0.995 110 T CB 2.080 70.997 68.868 0.082 0.000 1.051 110 T HN -0.086 nan 8.240 nan 0.000 0.470 111 P HA 0.296 nan 4.420 nan 0.000 0.271 111 P C -0.388 176.679 177.300 -0.389 0.000 1.216 111 P CA -0.438 62.125 63.100 -0.894 0.000 0.776 111 P CB 0.675 31.767 31.700 -1.013 0.000 0.881 112 I N 2.254 122.525 120.570 -0.498 0.000 2.529 112 I HA 0.075 4.245 4.170 0.001 0.000 0.284 112 I C 0.942 176.820 176.117 -0.397 0.000 1.082 112 I CA 0.307 61.408 61.300 -0.332 0.000 1.406 112 I CB 0.422 38.260 38.000 -0.271 0.000 1.405 112 I HN 0.234 nan 8.210 nan 0.000 0.548 113 T N 6.912 121.354 114.554 -0.187 0.000 2.738 113 T HA 0.349 4.700 4.350 0.001 0.000 0.298 113 T C -0.146 174.506 174.700 -0.080 0.000 0.962 113 T CA -0.381 61.591 62.100 -0.213 0.000 0.972 113 T CB -0.144 68.677 68.868 -0.080 0.000 0.928 113 T HN 0.061 nan 8.240 nan 0.000 0.474 114 F N 4.484 124.426 119.950 -0.013 0.000 2.506 114 F HA 0.495 5.022 4.527 0.001 0.000 0.351 114 F C 1.394 177.193 175.800 -0.002 0.000 1.136 114 F CA -0.863 57.135 58.000 -0.003 0.000 1.298 114 F CB 0.308 39.312 39.000 0.007 0.000 1.145 114 F HN 0.573 nan 8.300 nan 0.000 0.593 115 R N 1.146 121.770 120.500 0.206 0.000 3.061 115 R HA 0.530 4.871 4.340 0.001 0.000 0.265 115 R C -1.288 175.043 176.300 0.052 0.000 1.003 115 R CA -1.248 54.912 56.100 0.100 0.000 0.871 115 R CB 0.692 31.033 30.300 0.068 0.000 1.458 115 R HN 0.377 nan 8.270 nan 0.000 0.431 116 M N 2.617 122.231 119.600 0.022 0.000 2.284 116 M HA 0.123 4.603 4.480 0.001 0.000 0.351 116 M C -0.220 176.065 176.300 -0.024 0.000 1.443 116 M CA 0.932 56.226 55.300 -0.010 0.000 1.031 116 M CB -0.596 31.998 32.600 -0.011 0.000 1.893 116 M HN 0.729 nan 8.290 nan 0.000 0.456 117 N N 1.937 120.595 118.700 -0.071 0.000 2.909 117 N HA -0.143 4.598 4.740 0.001 0.000 0.242 117 N C -1.337 174.124 175.510 -0.083 0.000 0.975 117 N CA 1.042 54.030 53.050 -0.103 0.000 0.921 117 N CB -1.238 37.210 38.487 -0.065 0.000 1.112 117 N HN 0.483 nan 8.380 nan 0.000 0.581 118 V N -0.080 119.813 119.914 -0.036 0.000 2.498 118 V HA 0.836 4.956 4.120 0.001 0.000 0.283 118 V C -0.228 175.872 176.094 0.009 0.000 1.015 118 V CA -0.225 62.093 62.300 0.030 0.000 0.867 118 V CB 1.598 33.499 31.823 0.131 0.000 1.025 118 V HN 0.370 nan 8.190 nan 0.000 0.441 119 A N 6.583 129.318 122.820 -0.141 0.000 2.589 119 A HA 0.991 5.312 4.320 0.001 0.000 0.296 119 A C -3.277 174.160 177.584 -0.245 0.000 1.062 119 A CA -1.326 50.465 52.037 -0.409 0.000 0.686 119 A CB 2.490 21.357 19.000 -0.223 0.000 1.282 119 A HN 0.444 nan 8.150 nan 0.000 0.404 120 P HA 0.497 nan 4.420 nan 0.000 0.277 120 P C -0.173 177.159 177.300 0.053 0.000 1.240 120 P CA 0.041 63.079 63.100 -0.105 0.000 0.798 120 P CB 1.476 33.067 31.700 -0.181 0.000 0.979 121 A N 1.803 124.625 122.820 0.004 0.000 2.293 121 A HA 0.426 4.747 4.320 0.001 0.000 0.302 121 A C 0.130 177.596 177.584 -0.197 0.000 1.119 121 A CA -0.435 51.405 52.037 -0.328 0.000 0.823 121 A CB -0.013 18.628 19.000 -0.599 0.000 1.097 121 A HN 0.630 nan 8.150 nan 0.000 0.491 122 C N 1.331 120.461 119.300 -0.283 0.000 2.536 122 C HA 0.497 4.958 4.460 0.001 0.000 0.396 122 C C 0.836 175.870 174.990 0.073 0.000 1.279 122 C CA -0.353 58.573 59.018 -0.155 0.000 2.148 122 C CB -0.772 26.720 27.740 -0.414 0.000 2.584 122 C HN 0.733 nan 8.230 nan 0.000 0.579 123 L N 1.478 122.792 121.223 0.152 0.000 2.472 123 L HA 0.469 4.810 4.340 0.001 0.000 0.256 123 L C 0.412 177.461 176.870 0.299 0.000 1.111 123 L CA -0.380 54.587 54.840 0.211 0.000 0.800 123 L CB 0.474 42.619 42.059 0.145 0.000 1.286 123 L HN 0.647 nan 8.230 nan 0.000 0.479 124 E N -0.113 120.134 120.200 0.078 0.000 2.195 124 E HA 0.239 4.590 4.350 0.001 0.000 0.271 124 E C 0.093 176.749 176.600 0.093 0.000 0.923 124 E CA -0.580 55.858 56.400 0.063 0.000 0.790 124 E CB 2.543 32.247 29.700 0.007 0.000 1.155 124 E HN 0.386 nan 8.360 nan 0.000 0.402 125 R N 2.195 122.730 120.500 0.058 0.000 2.132 125 R HA -0.223 4.118 4.340 0.001 0.000 0.233 125 R C 0.978 177.276 176.300 -0.003 0.000 1.125 125 R CA 2.313 58.429 56.100 0.026 0.000 0.914 125 R CB -0.068 30.243 30.300 0.018 0.000 0.845 125 R HN 0.555 nan 8.270 nan 0.000 0.431 126 D N -0.681 119.722 120.400 0.006 0.000 2.123 126 D HA -0.217 4.424 4.640 0.001 0.000 0.196 126 D C 1.491 177.770 176.300 -0.035 0.000 0.992 126 D CA 1.252 55.239 54.000 -0.020 0.000 0.833 126 D CB -0.534 40.264 40.800 -0.004 0.000 0.954 126 D HN 0.440 nan 8.370 nan 0.000 0.455 127 W N 1.901 123.099 121.300 -0.169 0.000 2.358 127 W HA -0.089 4.571 4.660 0.001 0.000 0.303 127 W C 2.406 178.750 176.519 -0.292 0.000 1.208 127 W CA 2.201 59.404 57.345 -0.236 0.000 1.274 127 W CB -0.308 28.990 29.460 -0.269 0.000 1.138 127 W HN -0.034 nan 8.180 nan 0.000 0.515 128 A N 0.260 122.952 122.820 -0.214 0.000 1.877 128 A HA -0.216 4.104 4.320 0.001 0.000 0.216 128 A C 1.909 179.219 177.584 -0.457 0.000 1.186 128 A CA 1.839 53.618 52.037 -0.430 0.000 0.620 128 A CB -0.873 18.033 19.000 -0.157 0.000 0.822 128 A HN 0.313 nan 8.150 nan 0.000 0.443 129 E N 0.525 120.542 120.200 -0.306 0.000 2.118 129 E HA -0.135 4.216 4.350 0.001 0.000 0.195 129 E C 1.766 178.164 176.600 -0.336 0.000 0.992 129 E CA 1.491 57.720 56.400 -0.284 0.000 0.804 129 E CB -0.405 29.182 29.700 -0.189 0.000 0.741 129 E HN 0.681 nan 8.360 nan 0.000 0.458 130 S N 0.196 115.672 115.700 -0.373 0.000 2.582 130 S HA 0.130 4.601 4.470 0.001 0.000 0.249 130 S C 1.019 175.329 174.600 -0.484 0.000 1.072 130 S CA -0.207 57.776 58.200 -0.361 0.000 1.115 130 S CB 0.031 63.066 63.200 -0.275 0.000 0.790 130 S HN 0.072 nan 8.310 nan 0.000 0.459 131 M N 0.350 119.617 119.600 -0.555 0.000 2.801 131 M HA -0.221 4.260 4.480 0.001 0.000 0.148 131 M C 1.305 177.088 176.300 -0.862 0.000 0.695 131 M CA 2.203 57.025 55.300 -0.796 0.000 0.559 131 M CB -3.289 28.937 32.600 -0.622 0.000 2.057 131 M HN 0.809 nan 8.290 nan 0.000 0.278 132 T N -2.859 111.359 114.554 -0.559 0.000 3.086 132 T HA 0.189 4.540 4.350 0.001 0.000 0.250 132 T C 0.885 175.412 174.700 -0.288 0.000 1.074 132 T CA -0.055 61.801 62.100 -0.407 0.000 0.988 132 T CB 0.405 69.093 68.868 -0.301 0.000 0.988 132 T HN 0.364 nan 8.240 nan 0.000 0.530 133 Q N 1.588 121.233 119.800 -0.259 0.000 2.535 133 Q HA 0.240 4.581 4.340 0.001 0.000 0.228 133 Q C 1.355 177.389 176.000 0.058 0.000 1.062 133 Q CA 0.009 55.783 55.803 -0.047 0.000 0.967 133 Q CB 1.029 29.806 28.738 0.065 0.000 1.273 133 Q HN 0.398 nan 8.270 nan 0.000 0.554 134 K N -0.154 120.305 120.400 0.098 0.000 2.103 134 K HA -0.074 4.247 4.320 0.001 0.000 0.204 134 K C 0.544 177.276 176.600 0.220 0.000 1.052 134 K CA 1.373 57.737 56.287 0.128 0.000 0.945 134 K CB 0.305 32.844 32.500 0.064 0.000 0.722 134 K HN 0.771 nan 8.250 nan 0.000 0.443 135 T N -3.324 111.342 114.554 0.187 0.000 2.812 135 T HA 0.706 5.056 4.350 0.001 0.000 0.294 135 T C -0.135 174.553 174.700 -0.020 0.000 1.159 135 T CA -0.702 61.427 62.100 0.048 0.000 1.008 135 T CB 1.957 70.828 68.868 0.005 0.000 1.289 135 T HN 0.147 nan 8.240 nan 0.000 0.514 136 G N -0.224 108.431 108.800 -0.241 0.000 2.798 136 G HA2 0.673 4.633 3.960 0.001 0.000 0.286 136 G HA3 0.673 4.633 3.960 0.001 0.000 0.286 136 G C -1.661 173.023 174.900 -0.360 0.000 1.389 136 G CA -0.905 43.964 45.100 -0.385 0.000 0.894 136 G HN 0.735 nan 8.290 nan 0.000 0.488 137 I N 0.771 121.102 120.570 -0.398 0.000 2.436 137 I HA 0.476 4.646 4.170 0.001 0.000 0.289 137 I C -0.382 175.611 176.117 -0.206 0.000 1.010 137 I CA -0.954 60.231 61.300 -0.192 0.000 1.098 137 I CB 1.096 39.084 38.000 -0.020 0.000 1.266 137 I HN 0.278 nan 8.210 nan 0.000 0.434 138 V N 6.503 126.373 119.914 -0.074 0.000 2.667 138 V HA 0.856 4.976 4.120 0.001 0.000 0.308 138 V C -0.212 175.914 176.094 0.054 0.000 1.048 138 V CA -0.065 62.273 62.300 0.062 0.000 0.928 138 V CB 2.089 34.042 31.823 0.217 0.000 1.004 138 V HN 0.989 nan 8.190 nan 0.000 0.444 139 S N 3.651 119.395 115.700 0.073 0.000 2.607 139 S HA 1.037 5.507 4.470 0.001 0.000 0.273 139 S C -0.390 174.205 174.600 -0.008 0.000 1.148 139 S CA -0.142 58.058 58.200 0.001 0.000 0.833 139 S CB 1.732 64.917 63.200 -0.025 0.000 1.130 139 S HN 2.081 nan 8.310 nan 0.000 0.470 140 G N -0.324 108.410 108.800 -0.110 0.000 2.320 140 G HA2 0.429 4.389 3.960 0.001 0.000 0.297 140 G HA3 0.429 4.389 3.960 0.001 0.000 0.297 140 G C -1.316 173.451 174.900 -0.223 0.000 1.344 140 G CA -0.831 44.216 45.100 -0.090 0.000 0.851 140 G HN 0.596 nan 8.290 nan 0.000 0.567 141 F N 1.598 121.548 119.950 -0.000 0.000 2.647 141 F HA 0.420 4.947 4.527 0.001 0.000 0.300 141 F C 1.766 177.574 175.800 0.012 0.000 1.106 141 F CA 0.243 58.245 58.000 0.003 0.000 1.313 141 F CB 0.818 39.815 39.000 -0.004 0.000 1.007 141 F HN 0.662 nan 8.300 nan 0.000 0.536 142 G N 0.349 109.234 108.800 0.142 0.000 2.611 142 G HA2 0.223 4.184 3.960 0.001 0.000 0.273 142 G HA3 0.223 4.184 3.960 0.001 0.000 0.273 142 G C 0.077 175.029 174.900 0.087 0.000 1.305 142 G CA -0.756 44.408 45.100 0.107 0.000 1.010 142 G HN 0.143 nan 8.290 nan 0.000 0.509 143 R N -1.000 119.544 120.500 0.073 0.000 2.640 143 R HA 0.094 4.434 4.340 0.001 0.000 0.270 143 R C 1.550 177.886 176.300 0.059 0.000 1.024 143 R CA 0.832 56.973 56.100 0.069 0.000 1.085 143 R CB 0.329 30.664 30.300 0.058 0.000 0.963 143 R HN 0.661 nan 8.270 nan 0.000 0.426 144 T N -1.502 113.099 114.554 0.077 0.000 3.107 144 T HA 0.024 4.374 4.350 0.001 0.000 0.249 144 T C 0.550 175.325 174.700 0.125 0.000 1.096 144 T CA 0.291 62.438 62.100 0.077 0.000 1.012 144 T CB -0.068 68.842 68.868 0.071 0.000 0.977 144 T HN 0.656 nan 8.240 nan 0.000 0.527 148 K N 0.778 121.268 120.400 0.150 0.000 2.358 148 K HA 0.279 4.599 4.320 0.001 0.000 0.197 148 K C 0.626 177.344 176.600 0.196 0.000 1.025 148 K CA 0.354 56.758 56.287 0.195 0.000 1.104 148 K CB 1.454 34.081 32.500 0.210 0.000 0.855 148 K HN 0.088 nan 8.250 nan 0.000 0.531 149 G N 0.743 109.694 108.800 0.251 0.000 2.510 149 G HA2 0.264 4.224 3.960 0.001 0.000 0.280 149 G HA3 0.264 4.224 3.960 0.001 0.000 0.280 149 G C -0.502 174.458 174.900 0.101 0.000 1.386 149 G CA -0.657 44.534 45.100 0.151 0.000 1.047 149 G HN 0.068 nan 8.290 nan 0.000 0.527 150 R N -0.429 120.120 120.500 0.081 0.000 2.560 150 R HA 0.221 4.562 4.340 0.001 0.000 0.270 150 R C 0.180 176.528 176.300 0.079 0.000 1.074 150 R CA -0.300 55.842 56.100 0.071 0.000 1.140 150 R CB 0.706 31.041 30.300 0.058 0.000 1.073 150 R HN 0.525 nan 8.270 nan 0.000 0.527 151 Q N 0.463 120.313 119.800 0.083 0.000 2.394 151 Q HA 0.048 4.389 4.340 0.001 0.000 0.248 151 Q C -0.122 175.942 176.000 0.108 0.000 0.992 151 Q CA 0.162 56.025 55.803 0.100 0.000 0.888 151 Q CB 1.258 30.061 28.738 0.107 0.000 1.257 151 Q HN 0.404 nan 8.270 nan 0.000 0.462 152 S N 0.231 116.008 115.700 0.129 0.000 2.548 152 S HA 0.051 4.521 4.470 0.001 0.000 0.277 152 S C 1.058 175.783 174.600 0.208 0.000 1.315 152 S CA -0.283 57.995 58.200 0.130 0.000 1.050 152 S CB 0.592 63.843 63.200 0.086 0.000 0.918 152 S HN 0.709 nan 8.310 nan 0.000 0.497 153 T N 2.653 117.303 114.554 0.160 0.000 3.113 153 T HA 0.241 4.592 4.350 0.001 0.000 0.256 153 T C 0.505 175.366 174.700 0.269 0.000 1.131 153 T CA 0.048 62.257 62.100 0.182 0.000 1.074 153 T CB -0.022 68.906 68.868 0.100 0.000 0.944 153 T HN 0.410 nan 8.240 nan 0.000 0.516 154 R N 0.983 121.600 120.500 0.193 0.000 2.637 154 R HA 0.533 4.874 4.340 0.001 0.000 0.291 154 R C -0.830 175.355 176.300 -0.190 0.000 0.963 154 R CA -1.402 54.754 56.100 0.094 0.000 0.901 154 R CB 1.388 31.698 30.300 0.016 0.000 1.160 154 R HN 0.206 nan 8.270 nan 0.000 0.457 155 L N 2.390 123.331 121.223 -0.471 0.000 2.477 155 L HA 0.172 4.513 4.340 0.001 0.000 0.272 155 L C -0.299 176.312 176.870 -0.432 0.000 1.157 155 L CA 0.886 55.161 54.840 -0.941 0.000 0.889 155 L CB 0.078 41.674 42.059 -0.772 0.000 1.158 155 L HN 0.419 nan 8.230 nan 0.000 0.473 156 K N 6.349 126.528 120.400 -0.370 0.000 2.267 156 K HA 0.713 5.034 4.320 0.001 0.000 0.246 156 K C -0.740 175.767 176.600 -0.155 0.000 0.954 156 K CA -0.761 55.410 56.287 -0.193 0.000 0.824 156 K CB 2.028 34.455 32.500 -0.122 0.000 1.167 156 K HN 0.757 nan 8.250 nan 0.000 0.431 157 M N 0.732 120.272 119.600 -0.100 0.000 2.619 157 M HA 0.673 5.154 4.480 0.001 0.000 0.297 157 M C -1.614 174.666 176.300 -0.033 0.000 1.229 157 M CA -1.265 53.995 55.300 -0.066 0.000 0.860 157 M CB 1.875 34.431 32.600 -0.073 0.000 1.741 157 M HN 0.443 nan 8.290 nan 0.000 0.462 158 L N 1.150 122.365 121.223 -0.015 0.000 2.493 158 L HA 0.515 4.856 4.340 0.001 0.000 0.265 158 L C -1.251 175.615 176.870 -0.008 0.000 0.954 158 L CA -0.048 54.791 54.840 -0.002 0.000 0.844 158 L CB 2.429 44.498 42.059 0.017 0.000 1.302 158 L HN 0.967 nan 8.230 nan 0.000 0.405 159 E N 3.608 123.805 120.200 -0.005 0.000 2.259 159 E HA 0.555 4.906 4.350 0.001 0.000 0.281 159 E C -1.187 175.403 176.600 -0.016 0.000 1.037 159 E CA -0.602 55.788 56.400 -0.017 0.000 0.854 159 E CB 1.021 30.722 29.700 0.002 0.000 1.051 159 E HN 0.557 nan 8.360 nan 0.000 0.409 160 V N 2.483 122.365 119.914 -0.053 0.000 2.487 160 V HA 0.559 4.680 4.120 0.001 0.000 0.298 160 V C -2.627 173.423 176.094 -0.073 0.000 1.028 160 V CA -2.835 59.447 62.300 -0.030 0.000 0.860 160 V CB 1.245 33.072 31.823 0.006 0.000 0.991 160 V HN 0.607 nan 8.190 nan 0.000 0.427 161 P HA 0.279 nan 4.420 nan 0.000 0.271 161 P C -0.903 176.387 177.300 -0.017 0.000 1.216 161 P CA 0.117 63.217 63.100 0.001 0.000 0.776 161 P CB 0.151 31.875 31.700 0.040 0.000 0.881 162 Y N 1.059 121.369 120.300 0.017 0.000 2.497 162 Y HA 0.156 4.707 4.550 0.001 0.000 0.334 162 Y C 0.856 176.721 175.900 -0.058 0.000 1.199 162 Y CA 0.620 58.718 58.100 -0.004 0.000 1.425 162 Y CB 0.300 38.723 38.460 -0.062 0.000 1.291 162 Y HN 0.071 nan 8.280 nan 0.000 0.562 163 V N 3.518 123.469 119.914 0.060 0.000 2.513 163 V HA 0.103 4.224 4.120 0.001 0.000 0.299 163 V C -0.388 175.637 176.094 -0.115 0.000 1.035 163 V CA -1.340 60.866 62.300 -0.157 0.000 0.889 163 V CB 1.743 33.251 31.823 -0.526 0.000 0.988 163 V HN 0.737 nan 8.190 nan 0.000 0.440 164 D N 2.830 123.156 120.400 -0.123 0.000 2.533 164 D HA -0.021 4.620 4.640 0.001 0.000 0.236 164 D C 1.367 177.620 176.300 -0.080 0.000 1.137 164 D CA 0.371 54.322 54.000 -0.081 0.000 0.867 164 D CB 0.675 41.436 40.800 -0.065 0.000 1.170 164 D HN 0.530 nan 8.370 nan 0.000 0.474 165 R N 3.136 123.611 120.500 -0.042 0.000 2.091 165 R HA -0.197 4.144 4.340 0.001 0.000 0.238 165 R C 1.300 177.594 176.300 -0.009 0.000 1.136 165 R CA 1.545 57.635 56.100 -0.016 0.000 0.959 165 R CB -0.040 30.257 30.300 -0.005 0.000 0.856 165 R HN 0.579 nan 8.270 nan 0.000 0.437 166 N N -0.126 118.567 118.700 -0.012 0.000 2.188 166 N HA -0.092 4.649 4.740 0.001 0.000 0.184 166 N C 1.757 177.276 175.510 0.014 0.000 1.018 166 N CA 1.433 54.485 53.050 0.003 0.000 0.858 166 N CB -0.173 38.313 38.487 -0.002 0.000 0.989 166 N HN 0.153 nan 8.380 nan 0.000 0.426 167 S N 0.735 116.435 115.700 -0.001 0.000 2.370 167 S HA -0.136 4.335 4.470 0.001 0.000 0.226 167 S C 2.268 176.916 174.600 0.079 0.000 1.033 167 S CA 0.714 58.931 58.200 0.029 0.000 1.011 167 S CB -0.456 62.735 63.200 -0.015 0.000 0.852 167 S HN 0.489 nan 8.310 nan 0.000 0.457 168 c N 2.026 120.629 118.600 0.005 0.000 2.429 168 c HA -0.026 4.545 4.570 0.001 0.000 0.277 168 c C 2.498 176.660 174.090 0.120 0.000 1.262 168 c CA 0.874 57.249 56.329 0.078 0.000 1.733 168 c CB -1.105 41.390 42.510 -0.024 0.000 2.010 168 c HN 0.540 nan 8.230 nan 0.000 0.483 169 K N 0.251 120.697 120.400 0.077 0.000 2.057 169 K HA -0.110 4.211 4.320 0.001 0.000 0.207 169 K C 1.884 178.529 176.600 0.076 0.000 1.049 169 K CA 1.378 57.714 56.287 0.082 0.000 0.931 169 K CB -0.322 32.214 32.500 0.059 0.000 0.714 169 K HN 0.525 nan 8.250 nan 0.000 0.440 170 L N 1.099 122.363 121.223 0.069 0.000 2.131 170 L HA -0.184 4.156 4.340 0.001 0.000 0.210 170 L C 2.565 179.471 176.870 0.061 0.000 1.092 170 L CA 1.410 56.284 54.840 0.056 0.000 0.759 170 L CB -0.539 41.550 42.059 0.051 0.000 0.903 170 L HN 0.291 nan 8.230 nan 0.000 0.435 171 S N -2.235 113.528 115.700 0.104 0.000 2.489 171 S HA -0.036 4.434 4.470 0.001 0.000 0.228 171 S C 1.121 175.756 174.600 0.058 0.000 0.995 171 S CA 0.034 58.284 58.200 0.083 0.000 0.934 171 S CB -0.043 63.244 63.200 0.145 0.000 0.771 171 S HN 0.250 nan 8.310 nan 0.000 0.522 172 S N 0.567 116.321 115.700 0.090 0.000 2.525 172 S HA 0.461 4.932 4.470 0.001 0.000 0.278 172 S C 0.897 175.496 174.600 -0.002 0.000 1.234 172 S CA -0.624 57.642 58.200 0.111 0.000 1.058 172 S CB 1.183 64.520 63.200 0.227 0.000 0.983 172 S HN 0.366 nan 8.310 nan 0.000 0.495 173 S N 3.435 119.051 115.700 -0.140 0.000 2.453 173 S HA 0.171 4.641 4.470 0.001 0.000 0.231 173 S C -0.159 174.032 174.600 -0.682 0.000 1.005 173 S CA 0.721 58.624 58.200 -0.495 0.000 0.949 173 S CB -0.213 62.479 63.200 -0.847 0.000 0.774 173 S HN 0.663 nan 8.310 nan 0.000 0.510 174 F N 0.222 120.220 119.950 0.080 0.000 2.575 174 F HA 0.528 5.055 4.527 0.001 0.000 0.330 174 F C 0.224 176.094 175.800 0.117 0.000 1.056 174 F CA -1.620 56.395 58.000 0.024 0.000 0.964 174 F CB 0.456 39.350 39.000 -0.178 0.000 1.258 174 F HN -0.166 nan 8.300 nan 0.000 0.484 175 I N 3.460 124.185 120.570 0.259 0.000 2.618 175 I HA 0.021 4.192 4.170 0.001 0.000 0.284 175 I C -0.410 175.867 176.117 0.267 0.000 1.146 175 I CA 0.151 61.569 61.300 0.196 0.000 1.425 175 I CB 0.198 38.273 38.000 0.125 0.000 1.383 175 I HN 0.180 nan 8.210 nan 0.000 0.562 176 I N 6.184 126.885 120.570 0.219 0.000 2.312 176 I HA 0.197 4.367 4.170 0.001 0.000 0.290 176 I C 0.719 176.912 176.117 0.127 0.000 1.008 176 I CA -0.249 61.179 61.300 0.213 0.000 1.226 176 I CB 0.917 39.005 38.000 0.148 0.000 1.371 176 I HN 0.584 nan 8.210 nan 0.000 0.468 177 T N 2.549 117.170 114.554 0.111 0.000 2.897 177 T HA 0.287 4.638 4.350 0.001 0.000 0.278 177 T C 1.005 175.711 174.700 0.011 0.000 0.981 177 T CA -0.635 61.487 62.100 0.037 0.000 0.973 177 T CB 1.062 69.918 68.868 -0.021 0.000 1.092 177 T HN 0.632 nan 8.240 nan 0.000 0.543 178 Q N 0.475 120.256 119.800 -0.032 0.000 2.437 178 Q HA -0.042 4.299 4.340 0.001 0.000 0.210 178 Q C 1.047 177.005 176.000 -0.069 0.000 0.972 178 Q CA 0.983 56.759 55.803 -0.045 0.000 0.903 178 Q CB -0.394 28.304 28.738 -0.066 0.000 0.967 178 Q HN 0.529 nan 8.270 nan 0.000 0.486 179 N N -0.050 118.586 118.700 -0.106 0.000 2.383 179 N HA 0.188 4.929 4.740 0.001 0.000 0.192 179 N C -0.323 175.250 175.510 0.105 0.000 1.141 179 N CA 0.479 53.485 53.050 -0.074 0.000 0.851 179 N CB 0.312 38.679 38.487 -0.199 0.000 0.976 179 N HN 0.374 nan 8.380 nan 0.000 0.465 180 M N -0.005 119.653 119.600 0.097 0.000 2.644 180 M HA 0.476 4.957 4.480 0.001 0.000 0.304 180 M C -1.042 175.365 176.300 0.178 0.000 1.215 180 M CA -1.053 54.312 55.300 0.108 0.000 0.871 180 M CB 2.474 35.125 32.600 0.085 0.000 1.740 180 M HN -0.065 nan 8.290 nan 0.000 0.464 181 F N -1.095 118.870 119.950 0.025 0.000 2.643 181 F HA 0.879 5.407 4.527 0.001 0.000 0.314 181 F C -1.583 174.225 175.800 0.012 0.000 1.096 181 F CA -1.218 56.785 58.000 0.004 0.000 0.953 181 F CB 0.945 39.948 39.000 0.006 0.000 1.345 181 F HN 0.533 nan 8.300 nan 0.000 0.468 182 c N 1.903 120.608 118.600 0.176 0.000 2.435 182 c HA 1.024 5.595 4.570 0.001 0.000 0.333 182 c C 0.056 174.217 174.090 0.118 0.000 1.202 182 c CA -0.212 56.135 56.329 0.029 0.000 1.830 182 c CB 0.620 43.089 42.510 -0.069 0.000 2.326 182 c HN 1.177 nan 8.230 nan 0.000 0.507 183 A N 1.284 124.165 122.820 0.101 0.000 2.612 183 A HA 0.998 5.319 4.320 0.001 0.000 0.293 183 A C -0.173 177.511 177.584 0.167 0.000 1.075 183 A CA 0.358 52.433 52.037 0.062 0.000 0.680 183 A CB 1.087 20.019 19.000 -0.113 0.000 1.279 183 A HN 2.482 nan 8.150 nan 0.000 0.411 184 G N -0.514 108.365 108.800 0.131 0.000 2.250 184 G HA2 0.320 4.280 3.960 0.001 0.000 0.196 184 G HA3 0.320 4.280 3.960 0.001 0.000 0.196 184 G C 1.040 176.078 174.900 0.231 0.000 1.308 184 G CA 0.757 45.970 45.100 0.188 0.000 1.207 184 G HN 2.267 nan 8.290 nan 0.000 0.505 185 T N -0.551 113.985 114.554 -0.029 0.000 2.858 185 T HA -0.231 4.119 4.350 0.001 0.000 0.263 185 T C 1.214 175.908 174.700 -0.010 0.000 1.072 185 T CA 2.370 64.453 62.100 -0.030 0.000 1.141 185 T CB -0.375 68.484 68.868 -0.015 0.000 0.821 185 T HN 0.769 nan 8.240 nan 0.000 0.517 186 K N 1.550 121.955 120.400 0.008 0.000 2.489 186 K HA -0.028 4.293 4.320 0.001 0.000 0.278 186 K C 0.234 176.840 176.600 0.010 0.000 1.000 186 K CA -0.104 56.192 56.287 0.015 0.000 1.012 186 K CB 0.334 32.851 32.500 0.028 0.000 0.903 186 K HN 0.166 nan 8.250 nan 0.000 0.485 187 Q N 3.872 123.679 119.800 0.013 0.000 3.254 187 Q HA 0.067 4.408 4.340 0.001 0.000 0.315 187 Q C -0.950 175.060 176.000 0.017 0.000 1.405 187 Q CA 0.613 56.423 55.803 0.012 0.000 0.966 187 Q CB 0.009 28.761 28.738 0.024 0.000 1.706 187 Q HN 0.517 nan 8.270 nan 0.000 0.525 188 E N 0.754 120.964 120.200 0.017 0.000 2.275 188 E HA 0.481 4.832 4.350 0.001 0.000 0.270 188 E C -1.266 175.351 176.600 0.028 0.000 0.882 188 E CA -0.486 55.928 56.400 0.023 0.000 0.758 188 E CB 1.866 31.583 29.700 0.029 0.000 1.195 188 E HN 0.082 nan 8.360 nan 0.000 0.419 189 D N 0.371 120.788 120.400 0.027 0.000 2.807 189 D HA 0.404 5.044 4.640 0.001 0.000 0.279 189 D C -1.555 174.764 176.300 0.032 0.000 1.247 189 D CA -0.332 53.690 54.000 0.036 0.000 0.749 189 D CB 1.307 42.109 40.800 0.005 0.000 1.264 189 D HN 0.447 nan 8.370 nan 0.000 0.421 190 A N -0.066 122.777 122.820 0.038 0.000 2.259 190 A HA 0.754 5.074 4.320 0.001 0.000 0.278 190 A C 0.024 177.599 177.584 -0.014 0.000 1.107 190 A CA -0.077 51.973 52.037 0.022 0.000 0.828 190 A CB 0.707 19.720 19.000 0.022 0.000 1.111 190 A HN 0.706 nan 8.150 nan 0.000 0.498 191 c N -1.602 116.994 118.600 -0.007 0.000 3.330 191 c HA 0.561 5.132 4.570 0.001 0.000 0.349 191 c C -0.280 173.821 174.090 0.017 0.000 1.504 191 c CA -0.490 55.834 56.329 -0.009 0.000 1.258 191 c CB 0.975 43.480 42.510 -0.009 0.000 1.731 191 c HN 1.091 nan 8.230 nan 0.000 0.446 192 Q N 0.616 120.432 119.800 0.027 0.000 2.304 192 Q HA 0.399 4.740 4.340 0.001 0.000 0.301 192 Q C 1.062 177.109 176.000 0.077 0.000 1.063 192 Q CA 2.010 57.850 55.803 0.061 0.000 0.947 192 Q CB 0.269 29.041 28.738 0.057 0.000 1.201 192 Q HN 1.698 nan 8.270 nan 0.000 0.389 193 G N 3.574 112.433 108.800 0.097 0.000 2.279 193 G HA2 -0.221 3.739 3.960 0.001 0.000 0.223 193 G HA3 -0.221 3.739 3.960 0.001 0.000 0.223 193 G C 0.460 175.405 174.900 0.076 0.000 1.015 193 G CA 0.233 45.389 45.100 0.095 0.000 0.621 193 G HN 0.729 nan 8.290 nan 0.000 0.506 194 D N 1.346 121.787 120.400 0.067 0.000 2.305 194 D HA 0.173 4.814 4.640 0.001 0.000 0.206 194 D C 1.421 177.747 176.300 0.044 0.000 0.974 194 D CA 0.904 54.938 54.000 0.058 0.000 0.871 194 D CB -0.017 40.811 40.800 0.046 0.000 0.947 194 D HN 0.442 nan 8.370 nan 0.000 0.516 195 S N -0.183 115.550 115.700 0.056 0.000 2.599 195 S HA 0.251 4.721 4.470 0.001 0.000 0.303 195 S C 1.618 176.201 174.600 -0.029 0.000 1.267 195 S CA 0.675 58.918 58.200 0.071 0.000 1.055 195 S CB 0.788 64.124 63.200 0.228 0.000 0.790 195 S HN 0.474 nan 8.310 nan 0.000 0.500 196 G N 2.001 110.780 108.800 -0.034 0.000 2.253 196 G HA2 -0.188 3.773 3.960 0.001 0.000 0.251 196 G HA3 -0.188 3.773 3.960 0.001 0.000 0.251 196 G C 0.467 175.374 174.900 0.011 0.000 0.998 196 G CA 0.023 45.081 45.100 -0.071 0.000 0.621 196 G HN 1.197 nan 8.290 nan 0.000 0.524 197 G N 0.969 109.797 108.800 0.047 0.000 2.651 197 G HA2 0.554 4.514 3.960 0.001 0.000 0.260 197 G HA3 0.554 4.514 3.960 0.001 0.000 0.260 197 G C -1.844 173.154 174.900 0.164 0.000 1.216 197 G CA -0.097 45.064 45.100 0.102 0.000 0.913 197 G HN 0.382 nan 8.290 nan 0.000 0.535 198 P HA 0.143 nan 4.420 nan 0.000 0.278 198 P C -0.976 176.481 177.300 0.262 0.000 1.238 198 P CA -0.073 63.162 63.100 0.225 0.000 0.794 198 P CB 1.201 33.052 31.700 0.252 0.000 0.955 199 H N 2.761 121.928 119.070 0.162 0.000 2.727 199 H HA 0.446 5.002 4.556 0.001 0.000 0.330 199 H C -1.291 174.084 175.328 0.078 0.000 0.986 199 H CA -0.696 55.417 56.048 0.108 0.000 1.251 199 H CB 1.344 31.142 29.762 0.060 0.000 1.493 199 H HN 0.220 nan 8.280 nan 0.000 0.515 200 V N 2.668 122.503 119.914 -0.131 0.000 2.960 200 V HA 0.714 4.835 4.120 0.001 0.000 0.315 200 V C -0.350 175.739 176.094 -0.009 0.000 1.087 200 V CA -0.734 61.552 62.300 -0.023 0.000 0.982 200 V CB 1.920 33.635 31.823 -0.180 0.000 1.039 200 V HN 0.732 nan 8.190 nan 0.000 0.437 201 T N 2.751 117.406 114.554 0.169 0.000 2.841 201 T HA 0.491 4.841 4.350 0.001 0.000 0.285 201 T C -0.405 174.431 174.700 0.226 0.000 0.991 201 T CA -0.453 61.765 62.100 0.197 0.000 0.966 201 T CB 1.345 70.363 68.868 0.250 0.000 0.962 201 T HN 0.947 nan 8.240 nan 0.000 0.438 202 R N 2.725 123.270 120.500 0.076 0.000 2.390 202 R HA 0.475 4.815 4.340 0.001 0.000 0.291 202 R C -1.376 174.972 176.300 0.080 0.000 1.070 202 R CA -0.383 55.585 56.100 -0.220 0.000 1.014 202 R CB 0.396 30.371 30.300 -0.542 0.000 1.007 202 R HN 0.533 nan 8.270 nan 0.000 0.466 203 F N 6.024 126.010 119.950 0.061 0.000 2.496 203 F HA 0.289 4.817 4.527 0.001 0.000 0.341 203 F C -0.010 175.855 175.800 0.109 0.000 1.134 203 F CA -0.361 57.728 58.000 0.149 0.000 0.968 203 F CB 0.671 39.884 39.000 0.356 0.000 1.205 203 F HN 0.855 nan 8.300 nan 0.000 0.436 204 K N 2.584 122.623 120.400 -0.601 0.000 2.409 204 K HA -0.360 3.961 4.320 0.001 0.000 0.157 204 K C -0.045 176.429 176.600 -0.210 0.000 0.912 204 K CA 2.117 58.156 56.287 -0.413 0.000 0.367 204 K CB -1.089 31.177 32.500 -0.391 0.000 0.739 204 K HN 0.691 nan 8.250 nan 0.000 0.746 205 D N 0.577 120.906 120.400 -0.119 0.000 2.538 205 D HA 0.201 4.842 4.640 0.001 0.000 0.231 205 D C -1.243 175.000 176.300 -0.095 0.000 1.229 205 D CA 0.112 54.052 54.000 -0.100 0.000 0.828 205 D CB 0.702 41.478 40.800 -0.039 0.000 1.035 205 D HN 0.246 nan 8.370 nan 0.000 0.495 206 T N -0.238 114.251 114.554 -0.107 0.000 2.863 206 T HA 0.348 4.698 4.350 0.001 0.000 0.285 206 T C -1.019 173.485 174.700 -0.327 0.000 1.009 206 T CA -0.444 61.553 62.100 -0.171 0.000 0.989 206 T CB 1.152 69.916 68.868 -0.173 0.000 1.004 206 T HN -0.115 nan 8.240 nan 0.000 0.455 207 Y N 1.513 121.620 120.300 -0.322 0.000 2.328 207 Y HA 0.568 5.119 4.550 0.001 0.000 0.337 207 Y C -0.405 175.122 175.900 -0.622 0.000 1.008 207 Y CA -0.939 56.947 58.100 -0.356 0.000 1.129 207 Y CB 0.771 38.939 38.460 -0.485 0.000 1.185 207 Y HN 0.533 nan 8.280 nan 0.000 0.476 208 F N 2.214 122.163 119.950 -0.003 0.000 2.469 208 F HA 0.426 4.953 4.527 0.001 0.000 0.332 208 F C -0.012 175.768 175.800 -0.034 0.000 1.103 208 F CA -1.154 56.843 58.000 -0.005 0.000 0.979 208 F CB 1.339 40.407 39.000 0.113 0.000 1.137 208 F HN 0.160 nan 8.300 nan 0.000 0.463 209 V N 3.620 123.590 119.914 0.093 0.000 2.521 209 V HA 0.200 4.320 4.120 0.001 0.000 0.286 209 V C 0.594 176.816 176.094 0.213 0.000 1.034 209 V CA 0.746 63.100 62.300 0.091 0.000 1.045 209 V CB 0.896 32.751 31.823 0.053 0.000 0.974 209 V HN 1.022 nan 8.190 nan 0.000 0.480 210 T N 2.696 117.419 114.554 0.282 0.000 2.955 210 T HA 0.493 4.844 4.350 0.001 0.000 0.251 210 T C 0.596 175.512 174.700 0.360 0.000 1.002 210 T CA 0.383 62.651 62.100 0.279 0.000 0.970 210 T CB 0.507 69.547 68.868 0.287 0.000 1.091 210 T HN 1.142 nan 8.240 nan 0.000 0.495 211 G N 0.473 109.536 108.800 0.439 0.000 2.684 211 G HA2 0.682 4.643 3.960 0.001 0.000 0.290 211 G HA3 0.682 4.643 3.960 0.001 0.000 0.290 211 G C -2.004 173.110 174.900 0.355 0.000 1.425 211 G CA -0.992 44.371 45.100 0.438 0.000 0.822 211 G HN 0.319 nan 8.290 nan 0.000 0.482 212 I N 0.827 121.569 120.570 0.287 0.000 2.447 212 I HA 0.255 4.426 4.170 0.001 0.000 0.287 212 I C 0.043 176.259 176.117 0.165 0.000 1.023 212 I CA -1.027 60.400 61.300 0.211 0.000 1.083 212 I CB 2.235 40.305 38.000 0.117 0.000 1.245 212 I HN 0.149 nan 8.210 nan 0.000 0.434 213 V N 5.262 125.260 119.914 0.140 0.000 2.539 213 V HA -0.065 4.055 4.120 0.001 0.000 0.300 213 V C 0.924 176.966 176.094 -0.085 0.000 1.019 213 V CA 0.833 63.050 62.300 -0.137 0.000 1.160 213 V CB 0.744 32.549 31.823 -0.030 0.000 0.901 213 V HN 0.978 nan 8.190 nan 0.000 0.481 214 S N 5.145 120.717 115.700 -0.212 0.000 3.066 214 S HA 0.343 4.814 4.470 0.001 0.000 0.235 214 S C -0.044 174.675 174.600 0.198 0.000 0.995 214 S CA 0.059 58.336 58.200 0.128 0.000 0.835 214 S CB 0.529 63.823 63.200 0.157 0.000 0.814 214 S HN 0.888 nan 8.310 nan 0.000 0.594 215 W N -0.298 120.866 121.300 -0.227 0.000 2.989 215 W HA 0.619 5.280 4.660 0.001 0.000 0.344 215 W C -0.755 175.614 176.519 -0.251 0.000 1.233 215 W CA -0.657 56.515 57.345 -0.289 0.000 1.187 215 W CB 0.373 29.549 29.460 -0.474 0.000 1.443 215 W HN 0.487 nan 8.180 nan 0.000 0.573 216 G N 0.329 109.225 108.800 0.160 0.000 2.632 216 G HA2 0.423 4.383 3.960 0.001 0.000 0.292 216 G HA3 0.423 4.383 3.960 0.001 0.000 0.292 216 G C -1.996 173.019 174.900 0.193 0.000 1.465 216 G CA -0.941 44.191 45.100 0.054 0.000 0.824 216 G HN 0.407 nan 8.290 nan 0.000 0.509 217 E N 0.756 121.073 120.200 0.194 0.000 1.996 217 E HA 0.464 4.815 4.350 0.001 0.000 0.280 217 E C 0.836 177.466 176.600 0.051 0.000 1.092 217 E CA 0.604 57.104 56.400 0.167 0.000 0.862 217 E CB 0.984 30.804 29.700 0.200 0.000 1.066 217 E HN 1.378 nan 8.360 nan 0.000 0.396 221 A N 2.082 124.858 122.820 -0.072 0.000 2.816 221 A HA -0.237 4.084 4.320 0.001 0.000 0.270 221 A C 1.269 178.809 177.584 -0.074 0.000 1.413 221 A CA 2.023 54.023 52.037 -0.062 0.000 0.866 221 A CB -1.315 17.656 19.000 -0.049 0.000 1.032 221 A HN 0.919 nan 8.150 nan 0.000 0.642 222 R N -0.921 119.527 120.500 -0.086 0.000 0.587 222 R HA 0.296 4.637 4.340 0.001 0.000 0.048 222 R C 2.019 178.254 176.300 -0.109 0.000 0.448 222 R CA 0.515 56.566 56.100 -0.083 0.000 2.164 222 R CB -0.725 29.532 30.300 -0.071 0.000 0.482 222 R HN 1.419 nan 8.270 nan 0.000 0.806 223 G N 1.511 110.191 108.800 -0.200 0.000 2.357 223 G HA2 -0.306 3.655 3.960 0.001 0.000 0.312 223 G HA3 -0.306 3.655 3.960 0.001 0.000 0.312 223 G C -0.053 174.641 174.900 -0.344 0.000 0.999 223 G CA 1.297 46.258 45.100 -0.232 0.000 0.715 223 G HN 0.185 nan 8.290 nan 0.000 0.526 224 K N -1.285 118.853 120.400 -0.437 0.000 2.435 224 K HA 0.653 4.973 4.320 0.001 0.000 0.251 224 K C -0.926 175.321 176.600 -0.588 0.000 0.954 224 K CA -0.772 55.277 56.287 -0.396 0.000 0.820 224 K CB 1.761 34.166 32.500 -0.159 0.000 1.292 224 K HN 0.096 nan 8.250 nan 0.000 0.436 225 Y N -1.143 119.126 120.300 -0.051 0.000 2.659 225 Y HA 0.543 5.093 4.550 0.001 0.000 0.333 225 Y C 0.972 176.786 175.900 -0.142 0.000 1.064 225 Y CA -0.964 57.097 58.100 -0.064 0.000 1.141 225 Y CB 1.354 39.785 38.460 -0.049 0.000 1.316 225 Y HN 0.676 nan 8.280 nan 0.000 0.509 226 G N 1.283 110.134 108.800 0.086 0.000 2.377 226 G HA2 0.559 4.519 3.960 0.001 0.000 0.299 226 G HA3 0.559 4.519 3.960 0.001 0.000 0.299 226 G C -1.057 173.656 174.900 -0.312 0.000 1.150 226 G CA -0.451 44.561 45.100 -0.146 0.000 0.847 226 G HN 0.329 nan 8.290 nan 0.000 0.501 227 I N 1.450 121.564 120.570 -0.759 0.000 2.404 227 I HA 0.380 4.550 4.170 0.001 0.000 0.293 227 I C -0.925 174.640 176.117 -0.920 0.000 0.992 227 I CA -1.082 59.683 61.300 -0.891 0.000 1.149 227 I CB 1.111 38.075 38.000 -1.725 0.000 1.315 227 I HN 0.399 nan 8.210 nan 0.000 0.446 228 Y N 2.563 122.415 120.300 -0.747 0.000 2.485 228 Y HA 0.360 4.910 4.550 0.001 0.000 0.345 228 Y C 0.824 176.435 175.900 -0.482 0.000 0.998 228 Y CA -0.852 56.824 58.100 -0.707 0.000 1.059 228 Y CB 1.918 39.589 38.460 -1.314 0.000 1.234 228 Y HN 0.422 nan 8.280 nan 0.000 0.461 229 T N 3.018 117.560 114.554 -0.020 0.000 2.870 229 T HA 0.046 4.397 4.350 0.001 0.000 0.300 229 T C -0.042 174.822 174.700 0.273 0.000 0.989 229 T CA -0.512 61.661 62.100 0.122 0.000 1.139 229 T CB 0.192 69.120 68.868 0.100 0.000 0.920 229 T HN 0.370 nan 8.240 nan 0.000 0.537 230 K N 3.981 124.616 120.400 0.391 0.000 2.262 230 K HA 0.169 4.490 4.320 0.001 0.000 0.288 230 K C 0.988 177.821 176.600 0.388 0.000 1.090 230 K CA -0.333 56.250 56.287 0.494 0.000 0.918 230 K CB 0.140 32.841 32.500 0.334 0.000 1.139 230 K HN 0.373 nan 8.250 nan 0.000 0.462 231 V N 3.300 123.436 119.914 0.370 0.000 2.469 231 V HA -0.277 3.844 4.120 0.001 0.000 0.251 231 V C 2.379 178.626 176.094 0.255 0.000 1.064 231 V CA 2.379 64.888 62.300 0.347 0.000 1.066 231 V CB -0.838 31.157 31.823 0.286 0.000 0.667 231 V HN 0.968 nan 8.190 nan 0.000 0.461 232 T N -0.898 113.733 114.554 0.129 0.000 2.803 232 T HA -0.189 4.161 4.350 0.001 0.000 0.269 232 T C 1.820 176.512 174.700 -0.012 0.000 1.052 232 T CA 1.470 63.597 62.100 0.045 0.000 1.136 232 T CB -0.492 68.354 68.868 -0.037 0.000 0.864 232 T HN 0.499 nan 8.240 nan 0.000 0.467 233 A N 0.165 122.920 122.820 -0.110 0.000 2.172 233 A HA 0.314 4.634 4.320 0.001 0.000 0.216 233 A C 1.343 178.583 177.584 -0.574 0.000 1.154 233 A CA 0.499 52.297 52.037 -0.399 0.000 0.701 233 A CB -0.702 17.909 19.000 -0.647 0.000 0.789 233 A HN 0.596 nan 8.150 nan 0.000 0.465 234 F N -1.405 118.627 119.950 0.135 0.000 2.724 234 F HA 0.329 4.856 4.527 0.001 0.000 0.310 234 F C 1.266 177.239 175.800 0.288 0.000 1.107 234 F CA -0.501 57.638 58.000 0.232 0.000 1.218 234 F CB -0.070 39.045 39.000 0.191 0.000 1.042 234 F HN 0.020 nan 8.300 nan 0.000 0.540 235 L N 0.028 121.427 121.223 0.294 0.000 2.042 235 L HA -0.248 4.093 4.340 0.001 0.000 0.210 235 L C 2.292 179.297 176.870 0.226 0.000 1.076 235 L CA 1.681 56.665 54.840 0.240 0.000 0.749 235 L CB -0.452 41.698 42.059 0.152 0.000 0.893 235 L HN 0.129 nan 8.230 nan 0.000 0.432 236 K N -1.157 119.370 120.400 0.212 0.000 2.097 236 K HA -0.233 4.088 4.320 0.001 0.000 0.205 236 K C 1.909 178.648 176.600 0.233 0.000 1.050 236 K CA 1.711 58.104 56.287 0.178 0.000 0.938 236 K CB -0.302 32.287 32.500 0.148 0.000 0.718 236 K HN 0.299 nan 8.250 nan 0.000 0.442 237 W N 1.710 123.120 121.300 0.183 0.000 2.358 237 W HA -0.134 4.526 4.660 0.001 0.000 0.303 237 W C 1.528 178.133 176.519 0.143 0.000 1.208 237 W CA 1.294 58.763 57.345 0.207 0.000 1.274 237 W CB -0.094 29.613 29.460 0.412 0.000 1.138 237 W HN -0.080 nan 8.180 nan 0.000 0.515 238 I N 0.446 121.255 120.570 0.397 0.000 2.202 238 I HA -0.312 3.858 4.170 0.001 0.000 0.242 238 I C 2.132 178.205 176.117 -0.073 0.000 1.091 238 I CA 1.716 63.110 61.300 0.157 0.000 1.368 238 I CB -0.623 37.547 38.000 0.284 0.000 1.058 238 I HN -0.099 nan 8.210 nan 0.000 0.410 239 D N 0.463 120.861 120.400 -0.003 0.000 2.123 239 D HA -0.213 4.427 4.640 0.001 0.000 0.196 239 D C 2.209 178.430 176.300 -0.131 0.000 0.992 239 D CA 1.177 55.143 54.000 -0.058 0.000 0.833 239 D CB -0.275 40.526 40.800 0.001 0.000 0.954 239 D HN 0.260 nan 8.370 nan 0.000 0.455 240 R N 0.571 120.986 120.500 -0.143 0.000 2.075 240 R HA -0.060 4.281 4.340 0.001 0.000 0.232 240 R C 2.258 178.387 176.300 -0.285 0.000 1.126 240 R CA 1.191 57.183 56.100 -0.181 0.000 0.963 240 R CB 0.044 30.247 30.300 -0.161 0.000 0.858 240 R HN -0.027 nan 8.270 nan 0.000 0.435 241 S N 0.669 116.096 115.700 -0.455 0.000 2.368 241 S HA -0.124 4.347 4.470 0.001 0.000 0.225 241 S C 1.803 176.170 174.600 -0.388 0.000 1.030 241 S CA 1.439 59.334 58.200 -0.509 0.000 0.999 241 S CB -0.085 62.614 63.200 -0.834 0.000 0.844 241 S HN 0.344 nan 8.310 nan 0.000 0.459 242 M N 0.627 119.929 119.600 -0.495 0.000 2.476 242 M HA 0.020 4.500 4.480 0.001 0.000 0.262 242 M C 1.020 177.077 176.300 -0.405 0.000 1.079 242 M CA 1.012 55.801 55.300 -0.852 0.000 1.104 242 M CB -0.170 31.948 32.600 -0.802 0.000 1.409 242 M HN 0.055 nan 8.290 nan 0.000 0.467 243 K N 0.274 120.544 120.400 -0.217 0.000 2.577 243 K HA 0.148 4.469 4.320 0.001 0.000 0.210 243 K C -0.265 176.297 176.600 -0.063 0.000 1.048 243 K CA 0.018 56.245 56.287 -0.100 0.000 1.188 243 K CB 0.031 32.479 32.500 -0.086 0.000 0.910 243 K HN 0.092 nan 8.250 nan 0.000 0.483 244 T N 0.931 115.459 114.554 -0.043 0.000 3.357 244 T HA -0.225 4.126 4.350 0.001 0.000 0.422 244 T C -0.156 174.510 174.700 -0.057 0.000 0.768 244 T CA 1.041 63.128 62.100 -0.021 0.000 2.153 244 T CB -1.196 67.668 68.868 -0.008 0.000 1.688 244 T HN 0.770 nan 8.240 nan 0.000 0.659 245 R N 0.000 120.445 120.500 -0.092 0.000 2.786 245 R HA 0.000 4.341 4.340 0.001 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535