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 2phb_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 GEXGCARGKY GIYTKVTAFL KWIDRSMKT 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 0.000 176.076 176.117 -0.069 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 17 V N 5.411 125.275 119.914 -0.084 0.000 2.364 17 V HA 0.809 4.926 4.120 -0.004 0.000 0.272 17 V C 0.906 176.936 176.094 -0.107 0.000 1.036 17 V CA 0.864 63.075 62.300 -0.148 0.000 0.880 17 V CB 0.593 32.326 31.823 -0.151 0.000 0.991 17 V HN 1.197 nan 8.190 nan 0.000 0.460 18 G N 4.197 112.929 108.800 -0.114 0.000 2.499 18 G HA2 0.322 4.280 3.960 -0.004 0.000 0.232 18 G HA3 0.322 4.280 3.960 -0.004 0.000 0.232 18 G C 0.599 175.470 174.900 -0.048 0.000 1.251 18 G CA -0.254 44.806 45.100 -0.066 0.000 0.917 18 G HN 2.264 nan 8.290 nan 0.000 0.580 19 G N -1.835 106.945 108.800 -0.033 0.000 2.569 19 G HA2 0.279 4.237 3.960 -0.004 0.000 0.259 19 G HA3 0.279 4.237 3.960 -0.004 0.000 0.259 19 G C -0.123 174.760 174.900 -0.029 0.000 1.263 19 G CA 1.361 46.444 45.100 -0.029 0.000 0.928 19 G HN 1.764 nan 8.290 nan 0.000 0.572 20 Q N -0.429 119.351 119.800 -0.034 0.000 2.615 20 Q HA 0.523 4.861 4.340 -0.004 0.000 0.298 20 Q C -0.302 175.668 176.000 -0.049 0.000 1.023 20 Q CA -0.804 54.979 55.803 -0.033 0.000 0.768 20 Q CB 1.495 30.218 28.738 -0.025 0.000 1.500 20 Q HN 0.822 nan 8.270 nan 0.000 0.441 21 E N 0.177 120.350 120.200 -0.046 0.000 2.354 21 E HA 0.144 4.492 4.350 -0.004 0.000 0.269 21 E C -0.794 175.760 176.600 -0.077 0.000 1.036 21 E CA -0.234 56.130 56.400 -0.060 0.000 0.876 21 E CB 0.761 30.438 29.700 -0.039 0.000 1.009 21 E HN 0.453 nan 8.360 nan 0.000 0.416 22 C N 6.328 125.560 119.300 -0.113 0.000 2.520 22 C HA 0.170 4.627 4.460 -0.004 0.000 0.369 22 C C 0.431 175.357 174.990 -0.107 0.000 1.244 22 C CA -0.727 58.211 59.018 -0.133 0.000 1.677 22 C CB -1.053 26.570 27.740 -0.195 0.000 2.324 22 C HN 0.564 nan 8.230 nan 0.000 0.557 23 K N 1.904 122.249 120.400 -0.091 0.000 2.136 23 K HA 0.116 4.434 4.320 -0.004 0.000 0.237 23 K C 0.090 176.636 176.600 -0.089 0.000 1.048 23 K CA -0.260 55.983 56.287 -0.073 0.000 0.880 23 K CB 0.295 32.762 32.500 -0.055 0.000 1.105 23 K HN 0.596 nan 8.250 nan 0.000 0.507 24 D N -0.326 120.033 120.400 -0.069 0.000 2.434 24 D HA 0.179 4.817 4.640 -0.004 0.000 0.252 24 D C 0.916 177.157 176.300 -0.100 0.000 1.185 24 D CA 1.749 55.704 54.000 -0.075 0.000 0.886 24 D CB -0.043 40.727 40.800 -0.050 0.000 1.148 24 D HN 0.626 nan 8.370 nan 0.000 0.483 25 G N 3.423 112.141 108.800 -0.137 0.000 2.179 25 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.260 25 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.260 25 G C 1.020 175.763 174.900 -0.262 0.000 0.977 25 G CA 0.511 45.505 45.100 -0.178 0.000 0.641 25 G HN 0.597 nan 8.290 nan 0.000 0.533 26 E N -0.936 119.109 120.200 -0.259 0.000 2.112 26 E HA 0.039 4.386 4.350 -0.004 0.000 0.190 26 E C 0.876 177.152 176.600 -0.540 0.000 0.979 26 E CA 1.255 57.471 56.400 -0.306 0.000 0.814 26 E CB 0.069 29.654 29.700 -0.192 0.000 0.762 26 E HN 0.540 nan 8.360 nan 0.000 0.460 27 C N 2.116 121.059 119.300 -0.595 0.000 3.276 27 C HA 0.223 4.681 4.460 -0.004 0.000 0.226 27 C C -1.363 173.027 174.990 -0.999 0.000 1.502 27 C CA -1.187 57.301 59.018 -0.883 0.000 1.488 27 C CB 0.032 27.504 27.740 -0.447 0.000 2.014 27 C HN 0.302 nan 8.230 nan 0.000 0.492 28 P HA -0.126 nan 4.420 nan 0.000 0.221 28 P C 0.845 177.874 177.300 -0.451 0.000 1.145 28 P CA 1.575 64.261 63.100 -0.690 0.000 0.795 28 P CB 0.016 31.363 31.700 -0.588 0.000 0.775 29 W N -0.355 120.891 121.300 -0.089 0.000 3.256 29 W HA 0.367 5.024 4.660 -0.004 0.000 0.269 29 W C 0.745 177.254 176.519 -0.017 0.000 1.310 29 W CA -0.660 56.651 57.345 -0.056 0.000 1.673 29 W CB -1.597 27.824 29.460 -0.065 0.000 1.115 29 W HN -0.110 nan 8.180 nan 0.000 0.686 30 Q N 2.606 122.416 119.800 0.016 0.000 2.337 30 Q HA 0.453 4.790 4.340 -0.004 0.000 0.270 30 Q C -0.503 175.559 176.000 0.103 0.000 1.002 30 Q CA 0.371 56.224 55.803 0.084 0.000 0.888 30 Q CB 0.984 29.706 28.738 -0.026 0.000 1.222 30 Q HN 0.246 nan 8.270 nan 0.000 0.400 31 A N 4.040 126.936 122.820 0.126 0.000 2.435 31 A HA 0.734 5.052 4.320 -0.004 0.000 0.304 31 A C -1.884 175.756 177.584 0.093 0.000 1.064 31 A CA -0.742 51.357 52.037 0.104 0.000 0.727 31 A CB 1.378 20.433 19.000 0.092 0.000 1.284 31 A HN 0.689 nan 8.150 nan 0.000 0.415 32 L N 2.158 123.412 121.223 0.052 0.000 2.356 32 L HA 0.578 4.916 4.340 -0.004 0.000 0.277 32 L C -1.154 175.639 176.870 -0.128 0.000 0.996 32 L CA -0.309 54.512 54.840 -0.032 0.000 0.822 32 L CB 1.417 43.425 42.059 -0.084 0.000 1.256 32 L HN 0.650 nan 8.230 nan 0.000 0.413 33 L N 6.516 127.550 121.223 -0.314 0.000 2.290 33 L HA 0.463 4.801 4.340 -0.004 0.000 0.284 33 L C -0.144 176.334 176.870 -0.654 0.000 1.078 33 L CA -0.448 54.096 54.840 -0.493 0.000 0.815 33 L CB 0.892 42.379 42.059 -0.955 0.000 1.162 33 L HN 0.632 nan 8.230 nan 0.000 0.435 34 I N 0.486 120.971 120.570 -0.142 0.000 2.474 34 I HA 0.469 4.637 4.170 -0.004 0.000 0.294 34 I C -0.268 176.139 176.117 0.483 0.000 1.005 34 I CA -0.994 60.366 61.300 0.101 0.000 1.113 34 I CB 1.827 39.862 38.000 0.059 0.000 1.289 34 I HN 0.521 nan 8.210 nan 0.000 0.436 35 N N 3.986 123.036 118.700 0.583 0.000 2.347 35 N HA 0.040 4.778 4.740 -0.004 0.000 0.253 35 N C 0.814 176.450 175.510 0.211 0.000 1.274 35 N CA -0.387 52.892 53.050 0.382 0.000 0.941 35 N CB 0.316 38.888 38.487 0.140 0.000 1.200 35 N HN 0.765 nan 8.380 nan 0.000 0.514 36 E N -1.116 119.168 120.200 0.139 0.000 2.393 36 E HA -0.302 4.045 4.350 -0.004 0.000 0.201 36 E C 0.426 177.066 176.600 0.066 0.000 1.025 36 E CA 1.313 57.765 56.400 0.088 0.000 0.856 36 E CB -0.296 29.439 29.700 0.058 0.000 0.771 36 E HN 0.866 nan 8.360 nan 0.000 0.526 37 E N 0.912 121.155 120.200 0.071 0.000 2.465 37 E HA 0.016 4.364 4.350 -0.004 0.000 0.191 37 E C -0.187 176.446 176.600 0.055 0.000 1.053 37 E CA 0.045 56.477 56.400 0.052 0.000 0.869 37 E CB -0.226 29.502 29.700 0.046 0.000 0.977 37 E HN 0.292 nan 8.360 nan 0.000 0.483 38 N N 0.745 119.489 118.700 0.073 0.000 2.800 38 N HA -0.239 4.499 4.740 -0.004 0.000 0.250 38 N C -0.625 174.913 175.510 0.046 0.000 1.078 38 N CA 0.583 53.666 53.050 0.056 0.000 0.804 38 N CB -0.558 37.944 38.487 0.025 0.000 1.135 38 N HN 0.216 nan 8.380 nan 0.000 0.565 39 E N 0.536 120.787 120.200 0.085 0.000 2.216 39 E HA 0.507 4.855 4.350 -0.004 0.000 0.279 39 E C 0.430 177.104 176.600 0.124 0.000 0.997 39 E CA -0.264 56.183 56.400 0.078 0.000 0.817 39 E CB 1.037 30.791 29.700 0.091 0.000 1.096 39 E HN 0.249 nan 8.360 nan 0.000 0.393 40 G N 2.811 111.627 108.800 0.027 0.000 2.483 40 G HA2 0.327 4.284 3.960 -0.004 0.000 0.248 40 G HA3 0.327 4.284 3.960 -0.004 0.000 0.248 40 G C -0.109 174.849 174.900 0.097 0.000 1.248 40 G CA -0.170 44.907 45.100 -0.039 0.000 0.838 40 G HN 0.673 nan 8.290 nan 0.000 0.566 41 F N -1.608 118.341 119.950 -0.002 0.000 2.912 41 F HA 0.534 5.059 4.527 -0.003 0.000 0.357 41 F C 0.140 175.936 175.800 -0.008 0.000 1.003 41 F CA -1.300 56.701 58.000 0.001 0.000 1.132 41 F CB 0.155 39.149 39.000 -0.010 0.000 1.055 41 F HN 0.520 nan 8.300 nan 0.000 0.572 42 C N 0.803 119.870 119.300 -0.388 0.000 3.285 42 C HA 0.759 5.217 4.460 -0.004 0.000 0.325 42 C C 0.667 175.523 174.990 -0.223 0.000 1.304 42 C CA -0.617 58.260 59.018 -0.234 0.000 1.319 42 C CB 1.133 28.730 27.740 -0.238 0.000 1.640 42 C HN 0.713 nan 8.230 nan 0.000 0.477 43 G N 0.143 108.891 108.800 -0.088 0.000 2.535 43 G HA2 0.787 4.745 3.960 -0.004 0.000 0.303 43 G HA3 0.787 4.745 3.960 -0.004 0.000 0.303 43 G C -0.262 174.619 174.900 -0.030 0.000 1.237 43 G CA 0.197 45.286 45.100 -0.018 0.000 0.986 43 G HN 1.419 nan 8.290 nan 0.000 0.494 44 G N -1.987 106.834 108.800 0.034 0.000 2.601 44 G HA2 0.547 4.505 3.960 -0.004 0.000 0.291 44 G HA3 0.547 4.505 3.960 -0.004 0.000 0.291 44 G C -1.237 173.730 174.900 0.111 0.000 1.456 44 G CA -0.422 44.712 45.100 0.056 0.000 0.804 44 G HN 0.688 nan 8.290 nan 0.000 0.499 45 T N 1.141 115.775 114.554 0.132 0.000 2.824 45 T HA 0.496 4.843 4.350 -0.004 0.000 0.282 45 T C 0.311 175.113 174.700 0.170 0.000 0.993 45 T CA -0.297 61.904 62.100 0.168 0.000 0.967 45 T CB 1.384 70.347 68.868 0.157 0.000 0.960 45 T HN 0.453 nan 8.240 nan 0.000 0.441 46 I N 3.685 124.370 120.570 0.191 0.000 2.533 46 I HA 0.106 4.274 4.170 -0.004 0.000 0.284 46 I C 0.945 177.163 176.117 0.169 0.000 1.109 46 I CA 0.026 61.434 61.300 0.179 0.000 1.412 46 I CB 0.598 38.703 38.000 0.174 0.000 1.396 46 I HN 0.596 nan 8.210 nan 0.000 0.543 47 L N 4.889 126.224 121.223 0.186 0.000 2.500 47 L HA 0.170 4.508 4.340 -0.004 0.000 0.219 47 L C 0.759 177.743 176.870 0.191 0.000 1.057 47 L CA 0.299 55.240 54.840 0.168 0.000 0.854 47 L CB 0.104 42.274 42.059 0.185 0.000 1.078 47 L HN 0.804 nan 8.230 nan 0.000 0.480 48 S N -2.026 113.839 115.700 0.275 0.000 2.727 48 S HA 0.105 4.573 4.470 -0.004 0.000 0.278 48 S C 0.371 175.191 174.600 0.367 0.000 1.186 48 S CA -0.437 57.972 58.200 0.348 0.000 0.836 48 S CB 1.197 64.615 63.200 0.364 0.000 1.186 48 S HN 0.257 nan 8.310 nan 0.000 0.499 49 E N -0.038 120.335 120.200 0.287 0.000 2.265 49 E HA -0.089 4.259 4.350 -0.004 0.000 0.196 49 E C 0.489 176.875 176.600 -0.356 0.000 0.996 49 E CA 1.251 57.547 56.400 -0.173 0.000 0.832 49 E CB -0.422 28.984 29.700 -0.490 0.000 0.756 49 E HN 0.562 nan 8.360 nan 0.000 0.491 50 F N -0.650 119.281 119.950 -0.033 0.000 2.712 50 F HA 0.274 4.799 4.527 -0.004 0.000 0.297 50 F C 0.117 175.685 175.800 -0.386 0.000 1.114 50 F CA -0.245 57.604 58.000 -0.251 0.000 1.305 50 F CB 0.562 39.317 39.000 -0.407 0.000 1.086 50 F HN -0.147 nan 8.300 nan 0.000 0.599 51 Y N 0.796 121.228 120.300 0.220 0.000 2.409 51 Y HA 0.556 5.103 4.550 -0.004 0.000 0.339 51 Y C -0.011 175.968 175.900 0.132 0.000 1.033 51 Y CA -1.335 56.862 58.100 0.161 0.000 1.094 51 Y CB 1.234 39.779 38.460 0.141 0.000 1.210 51 Y HN -0.339 nan 8.280 nan 0.000 0.456 52 I N 4.161 124.904 120.570 0.288 0.000 2.509 52 I HA 0.303 4.471 4.170 -0.004 0.000 0.293 52 I C -1.046 175.199 176.117 0.213 0.000 1.020 52 I CA -0.943 60.483 61.300 0.210 0.000 1.088 52 I CB 1.843 39.940 38.000 0.162 0.000 1.267 52 I HN 0.438 nan 8.210 nan 0.000 0.430 53 L N 5.462 126.792 121.223 0.178 0.000 2.296 53 L HA 0.717 5.055 4.340 -0.004 0.000 0.286 53 L C -0.132 176.806 176.870 0.114 0.000 1.023 53 L CA 0.618 55.556 54.840 0.164 0.000 0.812 53 L CB 1.604 43.762 42.059 0.166 0.000 1.223 53 L HN 0.785 nan 8.230 nan 0.000 0.421 54 T N 2.981 117.582 114.554 0.079 0.000 2.618 54 T HA 0.831 5.179 4.350 -0.004 0.000 0.293 54 T C -1.299 173.356 174.700 -0.074 0.000 1.093 54 T CA -0.058 62.041 62.100 -0.002 0.000 1.061 54 T CB 1.209 70.054 68.868 -0.040 0.000 1.498 54 T HN 0.840 nan 8.240 nan 0.000 0.494 55 A N 0.484 123.191 122.820 -0.187 0.000 2.309 55 A HA 0.739 5.056 4.320 -0.004 0.000 0.298 55 A C 1.403 178.704 177.584 -0.472 0.000 1.165 55 A CA 0.221 52.067 52.037 -0.318 0.000 0.821 55 A CB 0.456 19.215 19.000 -0.403 0.000 1.102 55 A HN 1.131 nan 8.150 nan 0.000 0.500 56 A N 1.421 123.885 122.820 -0.593 0.000 1.908 56 A HA -0.184 4.134 4.320 -0.004 0.000 0.218 56 A C 1.804 178.761 177.584 -1.046 0.000 1.181 56 A CA 1.858 53.408 52.037 -0.811 0.000 0.627 56 A CB -1.095 17.218 19.000 -1.145 0.000 0.818 56 A HN 1.123 nan 8.150 nan 0.000 0.445 57 H N -1.684 116.692 119.070 -1.156 0.000 2.560 57 H HA -0.059 4.494 4.556 -0.004 0.000 0.283 57 H C 1.636 176.747 175.328 -0.361 0.000 1.028 57 H CA 1.283 56.869 56.048 -0.771 0.000 1.221 57 H CB -0.688 28.793 29.762 -0.470 0.000 1.363 57 H HN 0.429 nan 8.280 nan 0.000 0.594 58 C N 0.885 119.778 119.300 -0.678 0.000 2.468 58 C HA 0.097 4.555 4.460 -0.004 0.000 0.277 58 C C 2.947 177.825 174.990 -0.186 0.000 1.400 58 C CA -0.188 58.617 59.018 -0.354 0.000 1.770 58 C CB -0.807 26.717 27.740 -0.360 0.000 1.905 58 C HN 0.514 nan 8.230 nan 0.000 0.519 59 L N -0.466 120.625 121.223 -0.221 0.000 1.976 59 L HA -0.139 4.199 4.340 -0.004 0.000 0.209 59 L C 1.284 178.261 176.870 0.179 0.000 1.071 59 L CA 1.499 56.329 54.840 -0.016 0.000 0.746 59 L CB -0.936 41.172 42.059 0.081 0.000 0.890 59 L HN 0.426 nan 8.230 nan 0.000 0.432 60 Y N 1.704 122.009 120.300 0.009 0.000 3.301 60 Y HA 0.082 4.630 4.550 -0.004 0.000 0.363 60 Y C 1.273 177.163 175.900 -0.017 0.000 1.006 60 Y CA -0.885 57.233 58.100 0.031 0.000 2.097 60 Y CB -1.180 37.322 38.460 0.070 0.000 2.326 60 Y HN 0.222 nan 8.280 nan 0.000 0.399 61 A N 1.580 124.266 122.820 -0.223 0.000 2.602 61 A HA -0.211 4.106 4.320 -0.004 0.000 0.257 61 A C 1.629 179.240 177.584 0.046 0.000 0.973 61 A CA 0.548 52.436 52.037 -0.249 0.000 0.862 61 A CB 0.047 18.675 19.000 -0.619 0.000 0.855 61 A HN 0.835 nan 8.150 nan 0.000 0.492 62 K N 1.662 122.077 120.400 0.026 0.000 2.000 62 K HA -0.194 4.123 4.320 -0.004 0.000 0.218 62 K C 1.126 177.801 176.600 0.125 0.000 1.053 62 K CA 2.083 58.408 56.287 0.064 0.000 0.946 62 K CB -0.010 32.507 32.500 0.028 0.000 0.723 62 K HN 0.834 nan 8.250 nan 0.000 0.446 63 R N -0.685 119.895 120.500 0.133 0.000 2.744 63 R HA 0.349 4.687 4.340 -0.004 0.000 0.279 63 R C -1.505 174.958 176.300 0.271 0.000 0.977 63 R CA -0.722 55.453 56.100 0.124 0.000 0.906 63 R CB 1.174 31.497 30.300 0.038 0.000 1.197 63 R HN 0.117 nan 8.270 nan 0.000 0.463 64 F N -0.447 119.583 119.950 0.133 0.000 2.693 64 F HA 0.601 5.125 4.527 -0.004 0.000 0.309 64 F C -1.650 174.237 175.800 0.145 0.000 1.129 64 F CA -1.102 57.025 58.000 0.212 0.000 0.948 64 F CB 1.378 40.639 39.000 0.434 0.000 1.315 64 F HN 0.376 nan 8.300 nan 0.000 0.447 65 K N 0.976 121.553 120.400 0.294 0.000 2.378 65 K HA 0.830 5.147 4.320 -0.004 0.000 0.244 65 K C -1.730 175.009 176.600 0.231 0.000 1.039 65 K CA -1.348 55.030 56.287 0.152 0.000 0.863 65 K CB 2.855 35.407 32.500 0.087 0.000 1.326 65 K HN 0.500 nan 8.250 nan 0.000 0.460 66 V N 1.441 121.455 119.914 0.167 0.000 2.459 66 V HA 0.429 4.547 4.120 -0.004 0.000 0.295 66 V C -0.517 175.645 176.094 0.112 0.000 1.029 66 V CA -0.761 61.624 62.300 0.141 0.000 0.874 66 V CB 1.520 33.430 31.823 0.145 0.000 0.985 66 V HN 0.616 nan 8.190 nan 0.000 0.438 67 R N 3.182 123.720 120.500 0.063 0.000 2.589 67 R HA 0.833 5.171 4.340 -0.004 0.000 0.293 67 R C -1.045 175.292 176.300 0.062 0.000 0.963 67 R CA -0.427 55.706 56.100 0.056 0.000 0.905 67 R CB 1.953 32.247 30.300 -0.010 0.000 1.144 67 R HN 0.684 nan 8.270 nan 0.000 0.459 68 V N 0.856 120.817 119.914 0.080 0.000 3.040 68 V HA 0.831 4.948 4.120 -0.004 0.000 0.312 68 V C 0.533 176.663 176.094 0.060 0.000 1.115 68 V CA 0.003 62.344 62.300 0.068 0.000 0.998 68 V CB 1.552 33.407 31.823 0.053 0.000 1.042 68 V HN 0.962 nan 8.190 nan 0.000 0.433 69 G N 1.488 110.316 108.800 0.047 0.000 2.162 69 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.260 69 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.260 69 G C -0.129 174.798 174.900 0.044 0.000 0.976 69 G CA 0.628 45.746 45.100 0.030 0.000 0.655 69 G HN 1.243 nan 8.290 nan 0.000 0.533 70 D N -0.849 119.599 120.400 0.080 0.000 2.210 70 D HA 0.675 5.313 4.640 -0.004 0.000 0.249 70 D C 1.439 177.909 176.300 0.285 0.000 1.062 70 D CA -0.639 53.422 54.000 0.102 0.000 0.891 70 D CB 0.545 41.339 40.800 -0.011 0.000 1.186 70 D HN 0.207 nan 8.370 nan 0.000 0.432 71 R N 1.820 122.465 120.500 0.241 0.000 2.513 71 R HA 0.200 4.538 4.340 -0.004 0.000 0.245 71 R C -0.022 176.488 176.300 0.351 0.000 0.908 71 R CA -0.251 56.016 56.100 0.277 0.000 1.023 71 R CB 0.595 30.943 30.300 0.079 0.000 1.338 71 R HN 0.296 nan 8.270 nan 0.000 0.575 72 N N 0.907 119.736 118.700 0.215 0.000 2.571 72 N HA -0.001 4.736 4.740 -0.004 0.000 0.286 72 N C 0.337 175.859 175.510 0.020 0.000 1.138 72 N CA 0.141 53.275 53.050 0.139 0.000 0.859 72 N CB 1.766 40.302 38.487 0.081 0.000 1.414 72 N HN -0.008 nan 8.380 nan 0.000 0.529 73 T N -0.110 114.407 114.554 -0.062 0.000 2.977 73 T HA -0.078 4.270 4.350 -0.004 0.000 0.271 73 T C 0.989 175.654 174.700 -0.058 0.000 1.105 73 T CA 1.076 63.095 62.100 -0.135 0.000 1.116 73 T CB -0.070 68.666 68.868 -0.219 0.000 0.878 73 T HN 0.535 nan 8.240 nan 0.000 0.509 74 E N 1.379 121.568 120.200 -0.018 0.000 2.472 74 E HA -0.009 4.339 4.350 -0.004 0.000 0.200 74 E C 0.921 177.516 176.600 -0.007 0.000 1.046 74 E CA 0.451 56.847 56.400 -0.006 0.000 0.871 74 E CB -0.098 29.608 29.700 0.009 0.000 0.806 74 E HN 0.863 nan 8.360 nan 0.000 0.533 75 Q N -0.821 118.972 119.800 -0.011 0.000 2.782 75 Q HA 0.460 4.798 4.340 -0.004 0.000 0.308 75 Q C -1.397 174.596 176.000 -0.011 0.000 0.883 75 Q CA -0.990 54.808 55.803 -0.008 0.000 0.755 75 Q CB 0.847 29.585 28.738 -0.001 0.000 1.454 75 Q HN -0.259 nan 8.270 nan 0.000 0.452 76 E N 0.949 121.144 120.200 -0.008 0.000 2.145 76 E HA 0.172 4.520 4.350 -0.004 0.000 0.262 76 E C -0.831 175.767 176.600 -0.004 0.000 0.883 76 E CA -0.338 56.057 56.400 -0.008 0.000 0.748 76 E CB 1.495 31.189 29.700 -0.010 0.000 1.140 76 E HN 0.675 nan 8.360 nan 0.000 0.417 77 E N 2.257 122.456 120.200 -0.001 0.000 2.479 77 E HA 0.213 4.561 4.350 -0.004 0.000 0.193 77 E C 1.118 177.717 176.600 -0.001 0.000 1.049 77 E CA 0.478 56.879 56.400 0.000 0.000 0.870 77 E CB 0.438 30.140 29.700 0.003 0.000 0.944 77 E HN 0.558 nan 8.360 nan 0.000 0.492 78 G N -0.322 108.477 108.800 -0.002 0.000 2.259 78 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.217 78 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.217 78 G C 1.134 176.034 174.900 -0.000 0.000 1.001 78 G CA -0.077 45.021 45.100 -0.003 0.000 0.627 78 G HN 0.596 nan 8.290 nan 0.000 0.501 79 G N 0.390 109.192 108.800 0.003 0.000 2.539 79 G HA2 0.387 4.345 3.960 -0.004 0.000 0.215 79 G HA3 0.387 4.345 3.960 -0.004 0.000 0.215 79 G C 0.573 175.483 174.900 0.016 0.000 1.141 79 G CA 0.945 46.049 45.100 0.008 0.000 0.806 79 G HN 0.585 nan 8.290 nan 0.000 0.533 80 E N 0.149 120.357 120.200 0.014 0.000 2.436 80 E HA 0.477 4.825 4.350 -0.004 0.000 0.262 80 E C 0.073 176.688 176.600 0.026 0.000 1.063 80 E CA 0.635 57.047 56.400 0.020 0.000 0.944 80 E CB 0.901 30.603 29.700 0.004 0.000 0.950 80 E HN 0.299 nan 8.360 nan 0.000 0.444 81 A N 1.596 124.447 122.820 0.052 0.000 2.488 81 A HA 0.507 4.825 4.320 -0.004 0.000 0.295 81 A C -1.227 176.421 177.584 0.107 0.000 1.045 81 A CA -0.782 51.292 52.037 0.062 0.000 0.703 81 A CB 1.222 20.297 19.000 0.126 0.000 1.271 81 A HN 0.312 nan 8.150 nan 0.000 0.400 82 V N 3.532 123.444 119.914 -0.003 0.000 2.481 82 V HA 0.503 4.621 4.120 -0.004 0.000 0.286 82 V C -0.310 175.704 176.094 -0.134 0.000 1.042 82 V CA -0.337 61.968 62.300 0.008 0.000 0.928 82 V CB 1.367 33.176 31.823 -0.024 0.000 0.986 82 V HN 0.879 nan 8.190 nan 0.000 0.462 83 H N 2.797 121.866 119.070 -0.002 0.000 2.782 83 H HA 0.389 4.943 4.556 -0.004 0.000 0.347 83 H C -0.710 174.616 175.328 -0.004 0.000 1.038 83 H CA -0.597 55.447 56.048 -0.007 0.000 1.255 83 H CB 2.125 31.883 29.762 -0.006 0.000 1.623 83 H HN 0.697 nan 8.280 nan 0.000 0.525 84 E N 1.804 122.035 120.200 0.052 0.000 2.373 84 E HA 0.224 4.572 4.350 -0.004 0.000 0.263 84 E C -0.197 176.407 176.600 0.006 0.000 1.073 84 E CA -0.670 55.732 56.400 0.003 0.000 0.894 84 E CB 1.772 31.457 29.700 -0.026 0.000 1.008 84 E HN 0.155 nan 8.360 nan 0.000 0.420 85 V N 2.428 122.297 119.914 -0.076 0.000 2.498 85 V HA -0.001 4.117 4.120 -0.004 0.000 0.279 85 V C 1.115 177.167 176.094 -0.070 0.000 1.048 85 V CA 0.211 62.462 62.300 -0.082 0.000 0.967 85 V CB 1.193 32.880 31.823 -0.226 0.000 0.988 85 V HN 0.815 nan 8.190 nan 0.000 0.473 86 E N 3.385 123.566 120.200 -0.032 0.000 2.162 86 E HA 0.133 4.481 4.350 -0.004 0.000 0.193 86 E C -0.195 176.391 176.600 -0.025 0.000 0.953 86 E CA 0.543 56.923 56.400 -0.033 0.000 0.849 86 E CB 0.873 30.551 29.700 -0.037 0.000 0.810 86 E HN 0.542 nan 8.360 nan 0.000 0.470 87 V N 1.387 121.299 119.914 -0.004 0.000 2.760 87 V HA 0.300 4.417 4.120 -0.004 0.000 0.309 87 V C -0.728 175.411 176.094 0.074 0.000 1.077 87 V CA -0.899 61.418 62.300 0.028 0.000 0.910 87 V CB 2.023 33.865 31.823 0.032 0.000 1.008 87 V HN -0.112 nan 8.190 nan 0.000 0.424 88 V N 5.687 125.659 119.914 0.096 0.000 2.293 88 V HA 0.454 4.571 4.120 -0.004 0.000 0.275 88 V C -0.143 176.047 176.094 0.160 0.000 1.021 88 V CA -0.197 62.200 62.300 0.162 0.000 0.815 88 V CB 1.232 33.175 31.823 0.200 0.000 1.025 88 V HN 0.702 nan 8.190 nan 0.000 0.448 89 I N 5.216 125.888 120.570 0.170 0.000 2.282 89 I HA 0.354 4.522 4.170 -0.004 0.000 0.290 89 I C 0.415 176.710 176.117 0.296 0.000 1.090 89 I CA -0.077 61.323 61.300 0.167 0.000 1.231 89 I CB 0.504 38.536 38.000 0.054 0.000 1.434 89 I HN 0.457 nan 8.210 nan 0.000 0.487 90 K N 5.185 125.755 120.400 0.283 0.000 2.156 90 K HA 0.206 4.524 4.320 -0.004 0.000 0.271 90 K C -0.048 176.784 176.600 0.385 0.000 0.995 90 K CA -0.688 55.773 56.287 0.290 0.000 0.890 90 K CB 0.848 33.481 32.500 0.222 0.000 1.073 90 K HN 0.459 nan 8.250 nan 0.000 0.454 91 H N 4.793 123.993 119.070 0.216 0.000 2.975 91 H HA -0.049 4.504 4.556 -0.005 0.000 0.303 91 H C 0.992 176.395 175.328 0.124 0.000 1.023 91 H CA 0.560 56.667 56.048 0.099 0.000 1.473 91 H CB 0.776 30.269 29.762 -0.448 0.000 1.498 91 H HN 0.766 nan 8.280 nan 0.000 0.549 92 N N 5.387 124.170 118.700 0.138 0.000 2.205 92 N HA -0.190 4.548 4.740 -0.004 0.000 0.186 92 N C 0.984 176.572 175.510 0.130 0.000 1.015 92 N CA 1.020 54.152 53.050 0.137 0.000 0.862 92 N CB -0.173 38.352 38.487 0.062 0.000 0.986 92 N HN 0.555 nan 8.380 nan 0.000 0.429 93 R N -0.795 119.806 120.500 0.168 0.000 2.323 93 R HA 0.083 4.420 4.340 -0.004 0.000 0.198 93 R C 0.065 176.270 176.300 -0.159 0.000 0.988 93 R CA -0.268 55.721 56.100 -0.185 0.000 1.041 93 R CB -0.342 29.488 30.300 -0.783 0.000 0.926 93 R HN 0.206 nan 8.270 nan 0.000 0.476 94 F N 2.349 122.276 119.950 -0.039 0.000 2.538 94 F HA 0.050 4.579 4.527 0.003 0.000 0.371 94 F C 0.148 175.931 175.800 -0.028 0.000 1.087 94 F CA -0.025 57.958 58.000 -0.027 0.000 1.250 94 F CB 0.695 39.654 39.000 -0.067 0.000 1.110 94 F HN -0.136 nan 8.300 nan 0.000 0.570 95 T N 2.714 116.548 114.554 -1.200 0.000 2.971 95 T HA 0.321 4.669 4.350 -0.004 0.000 0.304 95 T C 0.309 174.326 174.700 -1.138 0.000 1.038 95 T CA -1.065 60.456 62.100 -0.964 0.000 1.007 95 T CB 1.741 70.384 68.868 -0.376 0.000 1.055 95 T HN 0.704 nan 8.240 nan 0.000 0.451 96 K N 0.891 120.788 120.400 -0.838 0.000 2.280 96 K HA -0.103 4.215 4.320 -0.004 0.000 0.202 96 K C 2.077 178.586 176.600 -0.152 0.000 1.047 96 K CA 1.310 57.303 56.287 -0.491 0.000 0.942 96 K CB 0.082 32.498 32.500 -0.139 0.000 0.739 96 K HN 0.741 nan 8.250 nan 0.000 0.457 97 E N 0.335 120.435 120.200 -0.167 0.000 2.204 97 E HA -0.159 4.188 4.350 -0.004 0.000 0.195 97 E C 1.481 178.039 176.600 -0.070 0.000 0.990 97 E CA 1.738 58.088 56.400 -0.082 0.000 0.821 97 E CB -0.256 29.403 29.700 -0.067 0.000 0.750 97 E HN 0.430 nan 8.360 nan 0.000 0.477 98 T N -4.871 109.631 114.554 -0.088 0.000 2.966 98 T HA 0.077 4.425 4.350 -0.004 0.000 0.254 98 T C 0.369 175.065 174.700 -0.007 0.000 0.961 98 T CA -0.053 62.019 62.100 -0.046 0.000 0.915 98 T CB -0.280 68.594 68.868 0.010 0.000 1.186 98 T HN 0.044 nan 8.240 nan 0.000 0.505 99 Y N 1.435 121.586 120.300 -0.249 0.000 4.490 99 Y HA -0.141 4.405 4.550 -0.007 0.000 0.233 99 Y C 0.293 176.270 175.900 0.129 0.000 1.101 99 Y CA 0.375 58.422 58.100 -0.088 0.000 2.010 99 Y CB -2.028 36.190 38.460 -0.404 0.000 1.622 99 Y HN 0.421 nan 8.280 nan 0.000 0.675 100 D N -0.453 120.057 120.400 0.184 0.000 2.329 100 D HA 0.295 4.932 4.640 -0.004 0.000 0.246 100 D C 0.487 176.999 176.300 0.353 0.000 1.111 100 D CA 0.147 54.270 54.000 0.204 0.000 0.941 100 D CB 0.190 41.123 40.800 0.223 0.000 1.169 100 D HN 0.029 nan 8.370 nan 0.000 0.441 101 F N -0.139 119.835 119.950 0.040 0.000 3.027 101 F HA -0.232 4.293 4.527 -0.004 0.000 0.276 101 F C 0.386 176.067 175.800 -0.199 0.000 0.967 101 F CA 0.230 58.077 58.000 -0.255 0.000 0.929 101 F CB -1.449 37.286 39.000 -0.442 0.000 0.873 101 F HN 0.254 nan 8.300 nan 0.000 0.787 102 D N 2.193 122.582 120.400 -0.018 0.000 2.517 102 D HA 0.517 5.155 4.640 -0.004 0.000 0.220 102 D C -0.087 176.029 176.300 -0.307 0.000 1.158 102 D CA 0.197 54.109 54.000 -0.146 0.000 0.992 102 D CB 0.130 41.003 40.800 0.121 0.000 1.058 102 D HN 0.460 nan 8.370 nan 0.000 0.516 103 I N 0.854 121.163 120.570 -0.434 0.000 2.775 103 I HA 0.674 4.842 4.170 -0.004 0.000 0.295 103 I C -2.017 173.974 176.117 -0.209 0.000 1.287 103 I CA -0.547 60.528 61.300 -0.375 0.000 1.029 103 I CB 1.722 39.320 38.000 -0.670 0.000 1.282 103 I HN 0.262 nan 8.210 nan 0.000 0.426 104 A N 6.008 128.833 122.820 0.009 0.000 2.549 104 A HA 0.821 5.139 4.320 -0.004 0.000 0.297 104 A C -2.007 175.742 177.584 0.275 0.000 1.061 104 A CA -0.518 51.640 52.037 0.202 0.000 0.690 104 A CB 2.012 21.048 19.000 0.060 0.000 1.287 104 A HN 0.455 nan 8.150 nan 0.000 0.402 105 V N 1.938 122.045 119.914 0.322 0.000 2.604 105 V HA 0.560 4.678 4.120 -0.004 0.000 0.305 105 V C -0.628 175.614 176.094 0.246 0.000 1.043 105 V CA -0.397 62.055 62.300 0.252 0.000 0.888 105 V CB 1.568 33.484 31.823 0.155 0.000 0.995 105 V HN 0.744 nan 8.190 nan 0.000 0.429 106 L N 4.426 125.810 121.223 0.269 0.000 2.341 106 L HA 0.679 5.017 4.340 -0.004 0.000 0.278 106 L C -0.091 176.907 176.870 0.213 0.000 1.005 106 L CA -0.623 54.359 54.840 0.236 0.000 0.818 106 L CB 1.774 43.972 42.059 0.231 0.000 1.259 106 L HN 0.586 nan 8.230 nan 0.000 0.418 107 R N 3.451 124.009 120.500 0.096 0.000 2.255 107 R HA 0.614 4.952 4.340 -0.004 0.000 0.326 107 R C -1.046 175.215 176.300 -0.065 0.000 0.986 107 R CA -0.568 55.431 56.100 -0.168 0.000 0.847 107 R CB 0.964 31.159 30.300 -0.175 0.000 1.111 107 R HN 0.625 nan 8.270 nan 0.000 0.452 108 L N 4.630 125.842 121.223 -0.018 0.000 2.418 108 L HA 0.250 4.588 4.340 -0.004 0.000 0.265 108 L C 1.325 178.294 176.870 0.164 0.000 1.143 108 L CA -0.376 54.521 54.840 0.095 0.000 0.809 108 L CB 1.180 43.302 42.059 0.105 0.000 1.124 108 L HN 0.705 nan 8.230 nan 0.000 0.456 109 K N -0.029 120.448 120.400 0.129 0.000 2.103 109 K HA -0.034 4.284 4.320 -0.004 0.000 0.204 109 K C 0.544 177.278 176.600 0.224 0.000 1.052 109 K CA 1.095 57.450 56.287 0.114 0.000 0.945 109 K CB 0.010 32.539 32.500 0.047 0.000 0.722 109 K HN 0.801 nan 8.250 nan 0.000 0.443 110 T N -0.317 114.381 114.554 0.240 0.000 2.887 110 T HA 0.348 4.696 4.350 -0.004 0.000 0.288 110 T C -2.927 171.807 174.700 0.056 0.000 1.021 110 T CA -2.555 59.659 62.100 0.190 0.000 1.000 110 T CB 2.316 71.212 68.868 0.046 0.000 1.034 110 T HN -0.197 nan 8.240 nan 0.000 0.467 111 P HA 0.285 nan 4.420 nan 0.000 0.271 111 P C -0.267 176.808 177.300 -0.375 0.000 1.216 111 P CA -0.439 62.142 63.100 -0.865 0.000 0.776 111 P CB 0.668 31.816 31.700 -0.920 0.000 0.881 112 I N 2.044 122.291 120.570 -0.538 0.000 2.575 112 I HA 0.084 4.252 4.170 -0.004 0.000 0.285 112 I C 0.925 176.750 176.117 -0.486 0.000 1.085 112 I CA 0.247 61.272 61.300 -0.458 0.000 1.403 112 I CB 0.359 38.116 38.000 -0.405 0.000 1.409 112 I HN 0.229 nan 8.210 nan 0.000 0.557 113 T N 6.572 120.982 114.554 -0.240 0.000 2.762 113 T HA 0.351 4.699 4.350 -0.004 0.000 0.303 113 T C -0.169 174.468 174.700 -0.105 0.000 0.977 113 T CA -0.407 61.549 62.100 -0.240 0.000 0.961 113 T CB -0.233 68.584 68.868 -0.084 0.000 0.944 113 T HN 0.069 nan 8.240 nan 0.000 0.481 114 F N 4.513 124.443 119.950 -0.033 0.000 2.518 114 F HA 0.459 4.983 4.527 -0.004 0.000 0.359 114 F C 1.339 177.127 175.800 -0.021 0.000 1.118 114 F CA -0.763 57.222 58.000 -0.025 0.000 1.287 114 F CB 0.185 39.176 39.000 -0.015 0.000 1.132 114 F HN 0.586 nan 8.300 nan 0.000 0.587 115 R N 1.374 121.981 120.500 0.177 0.000 2.921 115 R HA 0.517 4.855 4.340 -0.004 0.000 0.268 115 R C -1.290 175.027 176.300 0.028 0.000 1.008 115 R CA -1.248 54.898 56.100 0.077 0.000 0.876 115 R CB 0.636 30.965 30.300 0.050 0.000 1.395 115 R HN 0.365 nan 8.270 nan 0.000 0.443 116 M N 2.749 122.351 119.600 0.002 0.000 2.290 116 M HA 0.101 4.579 4.480 -0.004 0.000 0.356 116 M C -0.221 176.051 176.300 -0.047 0.000 1.448 116 M CA 1.144 56.426 55.300 -0.031 0.000 0.993 116 M CB -0.541 32.044 32.600 -0.026 0.000 1.934 116 M HN 0.734 nan 8.290 nan 0.000 0.461 117 N N 1.840 120.480 118.700 -0.100 0.000 2.878 117 N HA -0.147 4.591 4.740 -0.004 0.000 0.247 117 N C -1.254 174.192 175.510 -0.107 0.000 1.021 117 N CA 0.998 53.968 53.050 -0.133 0.000 0.873 117 N CB -1.355 37.081 38.487 -0.085 0.000 1.128 117 N HN 0.480 nan 8.380 nan 0.000 0.571 118 V N -0.014 119.865 119.914 -0.059 0.000 2.501 118 V HA 0.809 4.926 4.120 -0.004 0.000 0.277 118 V C -0.183 175.936 176.094 0.041 0.000 1.004 118 V CA -0.210 62.100 62.300 0.018 0.000 0.862 118 V CB 1.570 33.449 31.823 0.093 0.000 1.035 118 V HN 0.389 nan 8.190 nan 0.000 0.448 119 A N 6.544 129.319 122.820 -0.075 0.000 2.604 119 A HA 1.001 5.319 4.320 -0.004 0.000 0.295 119 A C -3.283 174.220 177.584 -0.135 0.000 1.067 119 A CA -1.319 50.548 52.037 -0.284 0.000 0.683 119 A CB 2.541 21.410 19.000 -0.218 0.000 1.281 119 A HN 0.425 nan 8.150 nan 0.000 0.407 120 P HA 0.523 nan 4.420 nan 0.000 0.279 120 P C -0.194 177.154 177.300 0.081 0.000 1.252 120 P CA 0.009 63.089 63.100 -0.032 0.000 0.811 120 P CB 1.611 33.240 31.700 -0.117 0.000 1.035 121 A N 1.566 124.407 122.820 0.036 0.000 2.279 121 A HA 0.446 4.764 4.320 -0.004 0.000 0.303 121 A C 0.058 177.532 177.584 -0.183 0.000 1.108 121 A CA -0.442 51.436 52.037 -0.265 0.000 0.830 121 A CB 0.005 18.703 19.000 -0.503 0.000 1.106 121 A HN 0.631 nan 8.150 nan 0.000 0.493 122 C N 1.028 120.152 119.300 -0.294 0.000 2.536 122 C HA 0.493 4.951 4.460 -0.004 0.000 0.396 122 C C 0.804 175.841 174.990 0.078 0.000 1.279 122 C CA -0.354 58.557 59.018 -0.180 0.000 2.148 122 C CB -0.842 26.583 27.740 -0.525 0.000 2.584 122 C HN 0.723 nan 8.230 nan 0.000 0.579 123 L N 1.680 122.995 121.223 0.153 0.000 2.472 123 L HA 0.461 4.799 4.340 -0.004 0.000 0.256 123 L C 0.351 177.406 176.870 0.307 0.000 1.111 123 L CA -0.283 54.681 54.840 0.206 0.000 0.800 123 L CB 0.584 42.726 42.059 0.138 0.000 1.286 123 L HN 0.672 nan 8.230 nan 0.000 0.479 124 E N -0.059 120.212 120.200 0.119 0.000 2.212 124 E HA 0.243 4.591 4.350 -0.004 0.000 0.268 124 E C -0.006 176.643 176.600 0.082 0.000 0.902 124 E CA -0.715 55.734 56.400 0.081 0.000 0.779 124 E CB 2.526 32.252 29.700 0.044 0.000 1.172 124 E HN 0.380 nan 8.360 nan 0.000 0.409 125 R N 2.400 122.924 120.500 0.041 0.000 2.235 125 R HA -0.266 4.072 4.340 -0.004 0.000 0.222 125 R C 0.846 177.127 176.300 -0.033 0.000 1.095 125 R CA 2.456 58.555 56.100 -0.002 0.000 0.863 125 R CB -0.424 29.870 30.300 -0.009 0.000 0.824 125 R HN 0.635 nan 8.270 nan 0.000 0.432 126 D N -0.593 119.794 120.400 -0.022 0.000 2.133 126 D HA -0.230 4.408 4.640 -0.004 0.000 0.192 126 D C 1.582 177.840 176.300 -0.069 0.000 1.001 126 D CA 1.578 55.550 54.000 -0.048 0.000 0.844 126 D CB -0.677 40.111 40.800 -0.020 0.000 0.944 126 D HN 0.467 nan 8.370 nan 0.000 0.447 127 W N 1.836 123.027 121.300 -0.182 0.000 2.335 127 W HA -0.189 4.468 4.660 -0.004 0.000 0.311 127 W C 2.511 178.839 176.519 -0.317 0.000 1.213 127 W CA 2.542 59.738 57.345 -0.248 0.000 1.274 127 W CB -0.532 28.770 29.460 -0.264 0.000 1.148 127 W HN -0.011 nan 8.180 nan 0.000 0.498 128 A N 0.148 122.792 122.820 -0.293 0.000 1.902 128 A HA -0.247 4.071 4.320 -0.004 0.000 0.217 128 A C 1.827 179.103 177.584 -0.513 0.000 1.181 128 A CA 2.027 53.768 52.037 -0.493 0.000 0.623 128 A CB -0.909 17.968 19.000 -0.204 0.000 0.818 128 A HN 0.503 nan 8.150 nan 0.000 0.443 129 E N 0.262 120.244 120.200 -0.363 0.000 2.106 129 E HA -0.101 4.246 4.350 -0.004 0.000 0.192 129 E C 1.548 177.914 176.600 -0.390 0.000 0.984 129 E CA 1.187 57.377 56.400 -0.349 0.000 0.806 129 E CB -0.164 29.391 29.700 -0.242 0.000 0.750 129 E HN 0.704 nan 8.360 nan 0.000 0.458 130 S N 0.373 115.831 115.700 -0.404 0.000 2.767 130 S HA 0.097 4.565 4.470 -0.004 0.000 0.253 130 S C 1.085 175.380 174.600 -0.508 0.000 1.082 130 S CA -0.212 57.760 58.200 -0.380 0.000 1.148 130 S CB 0.037 63.066 63.200 -0.285 0.000 0.808 130 S HN 0.129 nan 8.310 nan 0.000 0.466 131 M N -0.116 119.104 119.600 -0.633 0.000 2.783 131 M HA -0.240 4.238 4.480 -0.004 0.000 0.140 131 M C 1.441 177.133 176.300 -1.012 0.000 0.707 131 M CA 2.075 56.798 55.300 -0.962 0.000 0.531 131 M CB -2.904 29.265 32.600 -0.719 0.000 1.967 131 M HN 0.636 nan 8.290 nan 0.000 0.260 132 T N -0.050 114.129 114.554 -0.625 0.000 3.129 132 T HA 0.087 4.435 4.350 -0.004 0.000 0.251 132 T C 0.654 175.172 174.700 -0.303 0.000 1.117 132 T CA 0.624 62.464 62.100 -0.434 0.000 1.034 132 T CB 0.089 68.757 68.868 -0.334 0.000 0.968 132 T HN 0.487 nan 8.240 nan 0.000 0.526 133 Q N 1.208 120.837 119.800 -0.285 0.000 2.651 133 Q HA 0.179 4.517 4.340 -0.004 0.000 0.224 133 Q C 1.490 177.534 176.000 0.073 0.000 1.094 133 Q CA 0.575 56.348 55.803 -0.050 0.000 1.018 133 Q CB 0.602 29.383 28.738 0.071 0.000 1.292 133 Q HN 0.215 nan 8.270 nan 0.000 0.588 134 K N -0.918 119.542 120.400 0.100 0.000 2.076 134 K HA 0.005 4.323 4.320 -0.004 0.000 0.204 134 K C -0.056 176.644 176.600 0.167 0.000 1.051 134 K CA 1.348 57.698 56.287 0.106 0.000 0.949 134 K CB 0.230 32.763 32.500 0.054 0.000 0.726 134 K HN 0.803 nan 8.250 nan 0.000 0.443 135 T N -2.903 111.738 114.554 0.145 0.000 2.864 135 T HA 0.678 5.025 4.350 -0.004 0.000 0.299 135 T C -0.130 174.538 174.700 -0.052 0.000 1.166 135 T CA -0.872 61.241 62.100 0.022 0.000 1.007 135 T CB 2.022 70.883 68.868 -0.011 0.000 1.219 135 T HN 0.127 nan 8.240 nan 0.000 0.506 136 G N -0.164 108.461 108.800 -0.291 0.000 2.714 136 G HA2 0.754 4.712 3.960 -0.004 0.000 0.292 136 G HA3 0.754 4.712 3.960 -0.004 0.000 0.292 136 G C -1.398 173.257 174.900 -0.407 0.000 1.308 136 G CA -1.169 43.690 45.100 -0.402 0.000 0.964 136 G HN 0.909 nan 8.290 nan 0.000 0.484 137 I N 0.438 120.729 120.570 -0.466 0.000 2.447 137 I HA 0.406 4.574 4.170 -0.004 0.000 0.287 137 I C -0.590 175.357 176.117 -0.283 0.000 1.023 137 I CA -0.958 60.193 61.300 -0.248 0.000 1.083 137 I CB 2.004 40.001 38.000 -0.005 0.000 1.245 137 I HN 0.283 nan 8.210 nan 0.000 0.434 138 V N 6.026 125.845 119.914 -0.159 0.000 2.769 138 V HA 0.828 4.946 4.120 -0.004 0.000 0.312 138 V C -0.268 175.841 176.094 0.025 0.000 1.058 138 V CA 0.047 62.347 62.300 0.001 0.000 0.952 138 V CB 2.188 34.110 31.823 0.166 0.000 1.019 138 V HN 0.920 nan 8.190 nan 0.000 0.445 139 S N 3.395 119.124 115.700 0.048 0.000 2.638 139 S HA 1.032 5.500 4.470 -0.004 0.000 0.274 139 S C -0.407 174.171 174.600 -0.038 0.000 1.157 139 S CA -0.167 58.022 58.200 -0.019 0.000 0.826 139 S CB 1.644 64.824 63.200 -0.033 0.000 1.139 139 S HN 2.115 nan 8.310 nan 0.000 0.474 140 G N -0.472 108.238 108.800 -0.150 0.000 2.320 140 G HA2 0.421 4.378 3.960 -0.004 0.000 0.297 140 G HA3 0.421 4.378 3.960 -0.004 0.000 0.297 140 G C -1.271 173.470 174.900 -0.266 0.000 1.344 140 G CA -0.821 44.190 45.100 -0.149 0.000 0.851 140 G HN 0.599 nan 8.290 nan 0.000 0.567 141 F N 1.553 121.502 119.950 -0.003 0.000 2.639 141 F HA 0.410 4.934 4.527 -0.004 0.000 0.300 141 F C 1.845 177.650 175.800 0.010 0.000 1.109 141 F CA 0.175 58.175 58.000 -0.001 0.000 1.335 141 F CB 0.705 39.700 39.000 -0.007 0.000 1.014 141 F HN 0.659 nan 8.300 nan 0.000 0.537 142 G N 0.546 109.427 108.800 0.135 0.000 2.684 142 G HA2 0.184 4.142 3.960 -0.004 0.000 0.255 142 G HA3 0.184 4.142 3.960 -0.004 0.000 0.255 142 G C 0.161 175.111 174.900 0.083 0.000 1.219 142 G CA -0.745 44.416 45.100 0.101 0.000 0.901 142 G HN 0.191 nan 8.290 nan 0.000 0.548 143 R N -0.950 119.596 120.500 0.078 0.000 2.697 143 R HA 0.052 4.390 4.340 -0.004 0.000 0.265 143 R C 1.403 177.734 176.300 0.051 0.000 1.009 143 R CA 0.887 57.035 56.100 0.080 0.000 1.099 143 R CB 0.071 30.420 30.300 0.082 0.000 0.965 143 R HN 0.649 nan 8.270 nan 0.000 0.428 144 T N -1.818 112.782 114.554 0.078 0.000 3.107 144 T HA 0.117 4.465 4.350 -0.004 0.000 0.249 144 T C -0.000 174.512 174.700 -0.312 0.000 1.096 144 T CA 0.161 62.240 62.100 -0.035 0.000 1.012 144 T CB -0.086 68.814 68.868 0.054 0.000 0.977 144 T HN 0.649 nan 8.240 nan 0.000 0.527 148 K N 1.143 121.595 120.400 0.088 0.000 2.570 148 K HA 0.275 4.593 4.320 -0.004 0.000 0.210 148 K C 0.364 176.999 176.600 0.059 0.000 1.048 148 K CA 0.182 56.505 56.287 0.059 0.000 1.167 148 K CB 1.361 33.883 32.500 0.036 0.000 0.892 148 K HN 0.089 nan 8.250 nan 0.000 0.480 149 G N 0.741 109.599 108.800 0.097 0.000 2.543 149 G HA2 0.272 4.230 3.960 -0.004 0.000 0.267 149 G HA3 0.272 4.230 3.960 -0.004 0.000 0.267 149 G C -0.623 174.322 174.900 0.076 0.000 1.406 149 G CA -0.419 44.734 45.100 0.089 0.000 1.048 149 G HN 0.151 nan 8.290 nan 0.000 0.548 150 R N -1.149 119.397 120.500 0.077 0.000 2.875 150 R HA 0.410 4.748 4.340 -0.004 0.000 0.251 150 R C -0.378 175.973 176.300 0.084 0.000 1.123 150 R CA -0.684 55.458 56.100 0.070 0.000 1.064 150 R CB 1.043 31.376 30.300 0.055 0.000 1.205 150 R HN 0.406 nan 8.270 nan 0.000 0.503 151 Q N 1.249 121.098 119.800 0.081 0.000 2.239 151 Q HA -0.011 4.327 4.340 -0.004 0.000 0.286 151 Q C -0.739 175.324 176.000 0.104 0.000 1.102 151 Q CA 0.646 56.506 55.803 0.094 0.000 0.936 151 Q CB 0.538 29.326 28.738 0.083 0.000 1.127 151 Q HN 0.503 nan 8.270 nan 0.000 0.380 152 S N 2.705 118.482 115.700 0.128 0.000 2.560 152 S HA 0.011 4.479 4.470 -0.004 0.000 0.284 152 S C 0.888 175.600 174.600 0.188 0.000 1.327 152 S CA 0.370 58.654 58.200 0.139 0.000 1.055 152 S CB 0.814 64.088 63.200 0.123 0.000 0.868 152 S HN 0.823 nan 8.310 nan 0.000 0.506 153 T N 4.005 118.653 114.554 0.157 0.000 3.057 153 T HA 0.210 4.557 4.350 -0.004 0.000 0.254 153 T C 0.506 175.364 174.700 0.263 0.000 1.094 153 T CA 0.293 62.487 62.100 0.157 0.000 1.088 153 T CB -0.083 68.837 68.868 0.086 0.000 0.934 153 T HN 0.456 nan 8.240 nan 0.000 0.497 154 R N 1.445 122.090 120.500 0.241 0.000 2.589 154 R HA 0.404 4.742 4.340 -0.004 0.000 0.293 154 R C -0.859 175.442 176.300 0.003 0.000 0.963 154 R CA -0.893 55.318 56.100 0.185 0.000 0.905 154 R CB 1.489 31.828 30.300 0.066 0.000 1.144 154 R HN 0.200 nan 8.270 nan 0.000 0.459 155 L N 2.904 123.959 121.223 -0.279 0.000 2.410 155 L HA 0.168 4.506 4.340 -0.004 0.000 0.273 155 L C -0.257 176.363 176.870 -0.418 0.000 1.144 155 L CA 0.931 55.212 54.840 -0.931 0.000 0.863 155 L CB 0.171 41.692 42.059 -0.896 0.000 1.140 155 L HN 0.428 nan 8.230 nan 0.000 0.463 156 K N 6.151 126.333 120.400 -0.364 0.000 2.306 156 K HA 0.749 5.067 4.320 -0.004 0.000 0.236 156 K C -0.783 175.720 176.600 -0.162 0.000 1.013 156 K CA -0.858 55.313 56.287 -0.193 0.000 0.857 156 K CB 2.134 34.561 32.500 -0.122 0.000 1.214 156 K HN 0.756 nan 8.250 nan 0.000 0.449 157 M N 0.387 119.925 119.600 -0.103 0.000 2.575 157 M HA 0.620 5.098 4.480 -0.004 0.000 0.284 157 M C -1.853 174.421 176.300 -0.044 0.000 1.253 157 M CA -1.015 54.244 55.300 -0.068 0.000 0.861 157 M CB 2.191 34.754 32.600 -0.062 0.000 1.733 157 M HN 0.551 nan 8.290 nan 0.000 0.462 158 L N 1.630 122.834 121.223 -0.031 0.000 2.526 158 L HA 0.456 4.794 4.340 -0.004 0.000 0.263 158 L C -1.376 175.473 176.870 -0.036 0.000 0.943 158 L CA -0.233 54.591 54.840 -0.026 0.000 0.859 158 L CB 2.603 44.652 42.059 -0.016 0.000 1.313 158 L HN 1.069 nan 8.230 nan 0.000 0.406 159 E N 3.753 123.936 120.200 -0.029 0.000 2.223 159 E HA 0.423 4.770 4.350 -0.004 0.000 0.282 159 E C -1.149 175.420 176.600 -0.051 0.000 1.046 159 E CA -0.543 55.832 56.400 -0.042 0.000 0.857 159 E CB 1.130 30.821 29.700 -0.014 0.000 1.055 159 E HN 0.398 nan 8.360 nan 0.000 0.409 160 V N 2.622 122.475 119.914 -0.102 0.000 2.487 160 V HA 0.543 4.661 4.120 -0.004 0.000 0.298 160 V C -2.582 173.440 176.094 -0.119 0.000 1.028 160 V CA -2.821 59.429 62.300 -0.083 0.000 0.860 160 V CB 1.197 32.974 31.823 -0.077 0.000 0.991 160 V HN 0.618 nan 8.190 nan 0.000 0.427 161 P HA 0.278 nan 4.420 nan 0.000 0.271 161 P C -0.942 176.331 177.300 -0.045 0.000 1.216 161 P CA 0.077 63.161 63.100 -0.026 0.000 0.776 161 P CB 0.198 31.913 31.700 0.026 0.000 0.881 162 Y N 1.064 121.372 120.300 0.013 0.000 2.411 162 Y HA 0.167 4.715 4.550 -0.004 0.000 0.333 162 Y C 0.799 176.665 175.900 -0.056 0.000 1.186 162 Y CA 0.549 58.650 58.100 0.002 0.000 1.381 162 Y CB 0.332 38.765 38.460 -0.045 0.000 1.273 162 Y HN 0.070 nan 8.280 nan 0.000 0.546 163 V N 3.288 123.239 119.914 0.061 0.000 2.547 163 V HA 0.118 4.236 4.120 -0.004 0.000 0.299 163 V C -0.304 175.729 176.094 -0.102 0.000 1.040 163 V CA -1.320 60.893 62.300 -0.145 0.000 0.913 163 V CB 1.785 33.288 31.823 -0.533 0.000 0.992 163 V HN 0.727 nan 8.190 nan 0.000 0.449 164 D N 2.147 122.480 120.400 -0.112 0.000 2.525 164 D HA -0.032 4.606 4.640 -0.004 0.000 0.235 164 D C 1.276 177.531 176.300 -0.075 0.000 1.137 164 D CA 0.465 54.422 54.000 -0.072 0.000 0.868 164 D CB 0.671 41.442 40.800 -0.049 0.000 1.180 164 D HN 0.534 nan 8.370 nan 0.000 0.465 165 R N 2.879 123.352 120.500 -0.045 0.000 2.092 165 R HA -0.150 4.188 4.340 -0.004 0.000 0.231 165 R C 1.580 177.874 176.300 -0.011 0.000 1.119 165 R CA 0.965 57.051 56.100 -0.024 0.000 0.970 165 R CB -0.047 30.241 30.300 -0.019 0.000 0.864 165 R HN 0.513 nan 8.270 nan 0.000 0.440 166 N N -0.133 118.561 118.700 -0.009 0.000 2.135 166 N HA -0.136 4.602 4.740 -0.004 0.000 0.186 166 N C 1.629 177.152 175.510 0.022 0.000 1.027 166 N CA 1.482 54.537 53.050 0.008 0.000 0.849 166 N CB -0.186 38.304 38.487 0.005 0.000 1.002 166 N HN 0.122 nan 8.380 nan 0.000 0.425 167 S N -0.144 115.563 115.700 0.013 0.000 2.465 167 S HA -0.119 4.348 4.470 -0.004 0.000 0.241 167 S C 2.292 176.936 174.600 0.074 0.000 1.000 167 S CA 1.071 59.300 58.200 0.047 0.000 0.964 167 S CB -0.524 62.692 63.200 0.028 0.000 0.763 167 S HN 0.532 nan 8.310 nan 0.000 0.512 168 C N 0.804 120.105 119.300 0.001 0.000 2.492 168 C HA 0.261 4.719 4.460 -0.004 0.000 0.279 168 C C 2.415 177.462 174.990 0.096 0.000 1.335 168 C CA 0.573 59.598 59.018 0.011 0.000 1.734 168 C CB -1.039 26.666 27.740 -0.059 0.000 2.027 168 C HN 0.607 nan 8.230 nan 0.000 0.496 169 K N 0.557 121.002 120.400 0.074 0.000 2.116 169 K HA 0.065 4.383 4.320 -0.004 0.000 0.203 169 K C 1.807 178.458 176.600 0.084 0.000 1.052 169 K CA 1.091 57.429 56.287 0.085 0.000 0.952 169 K CB -0.227 32.311 32.500 0.062 0.000 0.729 169 K HN 0.475 nan 8.250 nan 0.000 0.446 170 L N 1.239 122.508 121.223 0.077 0.000 2.362 170 L HA -0.120 4.217 4.340 -0.004 0.000 0.219 170 L C 2.111 179.026 176.870 0.076 0.000 1.134 170 L CA 1.006 55.885 54.840 0.066 0.000 0.807 170 L CB -0.291 41.803 42.059 0.059 0.000 0.927 170 L HN 0.246 nan 8.230 nan 0.000 0.447 171 S N -3.343 112.429 115.700 0.119 0.000 2.524 171 S HA 0.060 4.528 4.470 -0.004 0.000 0.215 171 S C 0.853 175.516 174.600 0.106 0.000 0.986 171 S CA -0.418 57.848 58.200 0.111 0.000 0.911 171 S CB 0.327 63.633 63.200 0.177 0.000 0.805 171 S HN 0.168 nan 8.310 nan 0.000 0.501 172 S N 1.009 116.788 115.700 0.131 0.000 2.457 172 S HA 0.475 4.943 4.470 -0.004 0.000 0.289 172 S C 0.631 175.274 174.600 0.071 0.000 1.163 172 S CA -0.629 57.677 58.200 0.177 0.000 1.078 172 S CB 1.082 64.449 63.200 0.278 0.000 0.987 172 S HN 0.318 nan 8.310 nan 0.000 0.482 173 S N 3.936 119.606 115.700 -0.050 0.000 2.603 173 S HA 0.251 4.719 4.470 -0.004 0.000 0.220 173 S C -0.440 173.762 174.600 -0.663 0.000 0.967 173 S CA 0.239 58.207 58.200 -0.386 0.000 0.920 173 S CB -0.294 62.569 63.200 -0.562 0.000 0.773 173 S HN 0.651 nan 8.310 nan 0.000 0.529 174 F N 0.339 120.345 119.950 0.095 0.000 2.611 174 F HA 0.504 5.026 4.527 -0.007 0.000 0.324 174 F C 0.118 175.986 175.800 0.113 0.000 1.061 174 F CA -1.636 56.395 58.000 0.050 0.000 0.954 174 F CB 0.580 39.539 39.000 -0.067 0.000 1.301 174 F HN -0.163 nan 8.300 nan 0.000 0.482 175 I N 3.853 124.585 120.570 0.271 0.000 2.533 175 I HA 0.077 4.245 4.170 -0.004 0.000 0.284 175 I C -0.152 176.121 176.117 0.260 0.000 1.109 175 I CA 0.039 61.459 61.300 0.200 0.000 1.412 175 I CB 0.130 38.211 38.000 0.134 0.000 1.396 175 I HN 0.244 nan 8.210 nan 0.000 0.543 176 I N 6.454 127.156 120.570 0.220 0.000 2.307 176 I HA 0.158 4.326 4.170 -0.004 0.000 0.289 176 I C 0.972 177.173 176.117 0.139 0.000 1.021 176 I CA -0.270 61.160 61.300 0.217 0.000 1.224 176 I CB 0.941 39.038 38.000 0.163 0.000 1.376 176 I HN 0.593 nan 8.210 nan 0.000 0.470 177 T N 2.801 117.435 114.554 0.132 0.000 2.824 177 T HA 0.220 4.568 4.350 -0.004 0.000 0.277 177 T C 1.148 175.868 174.700 0.034 0.000 0.975 177 T CA -0.561 61.577 62.100 0.063 0.000 0.966 177 T CB 1.077 69.961 68.868 0.026 0.000 1.054 177 T HN 0.655 nan 8.240 nan 0.000 0.533 178 Q N 0.599 120.390 119.800 -0.016 0.000 2.364 178 Q HA -0.104 4.234 4.340 -0.004 0.000 0.207 178 Q C 0.916 176.883 176.000 -0.056 0.000 0.970 178 Q CA 1.066 56.845 55.803 -0.039 0.000 0.888 178 Q CB -0.414 28.283 28.738 -0.069 0.000 0.951 178 Q HN 0.598 nan 8.270 nan 0.000 0.469 179 N N 0.084 118.738 118.700 -0.077 0.000 2.383 179 N HA 0.183 4.920 4.740 -0.004 0.000 0.192 179 N C -0.059 175.529 175.510 0.130 0.000 1.141 179 N CA 0.478 53.518 53.050 -0.017 0.000 0.851 179 N CB 0.296 38.723 38.487 -0.099 0.000 0.976 179 N HN 0.364 nan 8.380 nan 0.000 0.465 180 M N 0.154 119.827 119.600 0.122 0.000 2.716 180 M HA 0.501 4.979 4.480 -0.004 0.000 0.307 180 M C -1.160 175.270 176.300 0.217 0.000 1.223 180 M CA -1.059 54.330 55.300 0.147 0.000 0.871 180 M CB 2.519 35.195 32.600 0.127 0.000 1.739 180 M HN -0.040 nan 8.290 nan 0.000 0.475 181 F N -0.972 118.977 119.950 -0.001 0.000 2.665 181 F HA 0.674 5.199 4.527 -0.003 0.000 0.308 181 F C -1.744 174.040 175.800 -0.027 0.000 1.112 181 F CA -1.187 56.800 58.000 -0.023 0.000 0.972 181 F CB 0.653 39.637 39.000 -0.027 0.000 1.295 181 F HN 0.517 nan 8.300 nan 0.000 0.440 182 C N 3.054 122.400 119.300 0.077 0.000 2.401 182 C HA 0.944 5.401 4.460 -0.004 0.000 0.365 182 C C 0.118 175.112 174.990 0.006 0.000 1.250 182 C CA 0.419 59.394 59.018 -0.071 0.000 2.131 182 C CB 0.176 27.798 27.740 -0.196 0.000 2.445 182 C HN 1.094 nan 8.230 nan 0.000 0.550 183 A N 3.041 125.842 122.820 -0.032 0.000 2.488 183 A HA 0.907 5.225 4.320 -0.004 0.000 0.298 183 A C -0.144 177.493 177.584 0.088 0.000 1.044 183 A CA 0.429 52.446 52.037 -0.033 0.000 0.693 183 A CB 1.092 19.950 19.000 -0.236 0.000 1.272 183 A HN 1.951 nan 8.150 nan 0.000 0.402 184 G N 0.149 109.001 108.800 0.088 0.000 2.292 184 G HA2 0.378 4.336 3.960 -0.004 0.000 0.194 184 G HA3 0.378 4.336 3.960 -0.004 0.000 0.194 184 G C 0.944 175.986 174.900 0.236 0.000 1.329 184 G CA 0.687 45.895 45.100 0.180 0.000 1.100 184 G HN 1.941 nan 8.290 nan 0.000 0.470 185 T N -0.485 114.038 114.554 -0.051 0.000 2.814 185 T HA -0.229 4.119 4.350 -0.004 0.000 0.264 185 T C 1.245 175.930 174.700 -0.025 0.000 1.050 185 T CA 2.238 64.311 62.100 -0.045 0.000 1.147 185 T CB -0.388 68.464 68.868 -0.027 0.000 0.833 185 T HN 0.707 nan 8.240 nan 0.000 0.498 186 K N 1.619 122.014 120.400 -0.008 0.000 2.489 186 K HA -0.048 4.270 4.320 -0.004 0.000 0.278 186 K C 0.230 176.824 176.600 -0.010 0.000 1.000 186 K CA -0.062 56.223 56.287 -0.002 0.000 1.012 186 K CB 0.324 32.830 32.500 0.009 0.000 0.903 186 K HN 0.145 nan 8.250 nan 0.000 0.485 187 Q N 3.820 123.613 119.800 -0.012 0.000 3.223 187 Q HA 0.049 4.387 4.340 -0.004 0.000 0.299 187 Q C -0.939 175.043 176.000 -0.031 0.000 1.385 187 Q CA 0.728 56.519 55.803 -0.020 0.000 0.942 187 Q CB -0.177 28.552 28.738 -0.014 0.000 1.748 187 Q HN 0.506 nan 8.270 nan 0.000 0.523 188 E N 0.500 120.687 120.200 -0.023 0.000 2.308 188 E HA 0.509 4.857 4.350 -0.004 0.000 0.275 188 E C -1.270 175.326 176.600 -0.007 0.000 0.890 188 E CA -0.538 55.848 56.400 -0.023 0.000 0.754 188 E CB 1.909 31.601 29.700 -0.013 0.000 1.207 188 E HN 0.066 nan 8.360 nan 0.000 0.426 189 D N 0.155 120.550 120.400 -0.009 0.000 2.913 189 D HA 0.389 5.027 4.640 -0.004 0.000 0.293 189 D C -1.551 174.752 176.300 0.004 0.000 1.238 189 D CA -0.246 53.763 54.000 0.015 0.000 0.738 189 D CB 0.906 41.707 40.800 0.001 0.000 1.254 189 D HN 0.455 nan 8.370 nan 0.000 0.429 190 A N -0.314 122.516 122.820 0.017 0.000 2.250 190 A HA 0.793 5.111 4.320 -0.004 0.000 0.283 190 A C 0.244 177.811 177.584 -0.029 0.000 1.206 190 A CA 0.224 52.259 52.037 -0.003 0.000 0.840 190 A CB 0.533 19.522 19.000 -0.019 0.000 1.220 190 A HN 0.832 nan 8.150 nan 0.000 0.505 191 C N -2.574 116.713 119.300 -0.021 0.000 3.251 191 C HA 0.523 4.981 4.460 -0.004 0.000 0.376 191 C C -0.483 174.517 174.990 0.017 0.000 1.791 191 C CA -0.438 58.576 59.018 -0.007 0.000 1.163 191 C CB 0.402 28.144 27.740 0.004 0.000 2.128 191 C HN 1.017 nan 8.230 nan 0.000 0.429 192 Q N 0.130 119.953 119.800 0.038 0.000 2.364 192 Q HA 0.418 4.756 4.340 -0.004 0.000 0.267 192 Q C 1.080 177.128 176.000 0.080 0.000 0.999 192 Q CA 1.735 57.578 55.803 0.067 0.000 0.886 192 Q CB 0.619 29.399 28.738 0.069 0.000 1.243 192 Q HN 1.617 nan 8.270 nan 0.000 0.415 193 G N 3.370 112.231 108.800 0.101 0.000 2.284 193 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.230 193 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.230 193 G C 0.426 175.375 174.900 0.082 0.000 1.021 193 G CA 0.267 45.429 45.100 0.102 0.000 0.619 193 G HN 0.744 nan 8.290 nan 0.000 0.510 194 D N 1.232 121.670 120.400 0.063 0.000 2.348 194 D HA 0.209 4.846 4.640 -0.004 0.000 0.211 194 D C 1.343 177.664 176.300 0.034 0.000 0.998 194 D CA 0.730 54.757 54.000 0.045 0.000 0.873 194 D CB 0.124 40.939 40.800 0.025 0.000 0.925 194 D HN 0.385 nan 8.370 nan 0.000 0.524 195 S N -0.408 115.322 115.700 0.051 0.000 2.561 195 S HA 0.268 4.736 4.470 -0.004 0.000 0.294 195 S C 1.616 176.199 174.600 -0.028 0.000 1.294 195 S CA 0.794 59.029 58.200 0.059 0.000 1.055 195 S CB 0.923 64.248 63.200 0.207 0.000 0.819 195 S HN 0.471 nan 8.310 nan 0.000 0.503 196 G N 2.004 110.772 108.800 -0.053 0.000 2.267 196 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.257 196 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.257 196 G C 0.502 175.407 174.900 0.007 0.000 0.998 196 G CA 0.099 45.153 45.100 -0.077 0.000 0.620 196 G HN 1.159 nan 8.290 nan 0.000 0.529 197 G N 1.040 109.864 108.800 0.039 0.000 2.684 197 G HA2 0.515 4.473 3.960 -0.004 0.000 0.255 197 G HA3 0.515 4.473 3.960 -0.004 0.000 0.255 197 G C -1.816 173.173 174.900 0.149 0.000 1.219 197 G CA 0.003 45.157 45.100 0.089 0.000 0.901 197 G HN 0.418 nan 8.290 nan 0.000 0.548 198 P HA 0.140 nan 4.420 nan 0.000 0.285 198 P C -1.065 176.370 177.300 0.225 0.000 1.259 198 P CA -0.123 63.095 63.100 0.197 0.000 0.794 198 P CB 1.311 33.133 31.700 0.203 0.000 0.940 199 H N 3.712 122.869 119.070 0.146 0.000 2.708 199 H HA 0.415 4.969 4.556 -0.003 0.000 0.320 199 H C -1.199 174.165 175.328 0.059 0.000 0.991 199 H CA -0.653 55.445 56.048 0.084 0.000 1.243 199 H CB 1.184 30.973 29.762 0.044 0.000 1.446 199 H HN 0.208 nan 8.280 nan 0.000 0.502 200 V N 2.881 122.742 119.914 -0.088 0.000 2.715 200 V HA 0.661 4.779 4.120 -0.004 0.000 0.310 200 V C -0.190 175.920 176.094 0.026 0.000 1.054 200 V CA -0.685 61.614 62.300 -0.003 0.000 0.928 200 V CB 1.822 33.562 31.823 -0.139 0.000 1.007 200 V HN 0.705 nan 8.190 nan 0.000 0.437 201 T N 3.598 118.237 114.554 0.142 0.000 2.829 201 T HA 0.564 4.912 4.350 -0.004 0.000 0.280 201 T C -0.349 174.431 174.700 0.134 0.000 0.999 201 T CA -0.462 61.726 62.100 0.146 0.000 0.983 201 T CB 1.484 70.473 68.868 0.200 0.000 0.968 201 T HN 0.958 nan 8.240 nan 0.000 0.446 202 R N 2.237 122.731 120.500 -0.010 0.000 2.404 202 R HA 0.614 4.952 4.340 -0.004 0.000 0.291 202 R C -1.564 174.774 176.300 0.062 0.000 1.025 202 R CA -0.524 55.415 56.100 -0.268 0.000 0.991 202 R CB 0.534 30.452 30.300 -0.637 0.000 1.053 202 R HN 0.542 nan 8.270 nan 0.000 0.479 203 F N 4.279 124.213 119.950 -0.027 0.000 2.730 203 F HA 0.272 4.797 4.527 -0.003 0.000 0.335 203 F C -0.731 175.128 175.800 0.098 0.000 1.212 203 F CA -0.759 57.294 58.000 0.089 0.000 1.016 203 F CB 1.085 40.231 39.000 0.243 0.000 1.290 203 F HN 0.746 nan 8.300 nan 0.000 0.495 204 K N 4.896 125.016 120.400 -0.465 0.000 3.077 204 K HA -0.254 4.064 4.320 -0.004 0.000 0.264 204 K C -0.235 176.280 176.600 -0.142 0.000 1.008 204 K CA 1.174 57.259 56.287 -0.336 0.000 0.740 204 K CB -0.954 31.302 32.500 -0.406 0.000 1.273 204 K HN 0.879 nan 8.250 nan 0.000 0.477 205 D N -1.140 119.171 120.400 -0.147 0.000 2.945 205 D HA -0.129 4.509 4.640 -0.004 0.000 0.225 205 D C -0.754 175.512 176.300 -0.057 0.000 1.158 205 D CA 1.878 55.815 54.000 -0.104 0.000 0.805 205 D CB -0.692 40.100 40.800 -0.013 0.000 1.098 205 D HN 0.415 nan 8.370 nan 0.000 0.426 206 T N 0.562 115.051 114.554 -0.108 0.000 2.841 206 T HA 0.447 4.795 4.350 -0.004 0.000 0.285 206 T C -0.448 174.115 174.700 -0.229 0.000 0.991 206 T CA -0.460 61.593 62.100 -0.079 0.000 0.966 206 T CB 1.143 69.987 68.868 -0.039 0.000 0.962 206 T HN -0.109 nan 8.240 nan 0.000 0.438 207 Y N 2.207 122.320 120.300 -0.311 0.000 2.335 207 Y HA 0.581 5.128 4.550 -0.004 0.000 0.339 207 Y C -0.263 175.261 175.900 -0.627 0.000 0.987 207 Y CA -1.230 56.633 58.100 -0.395 0.000 1.140 207 Y CB 0.562 38.644 38.460 -0.629 0.000 1.173 207 Y HN 0.537 nan 8.280 nan 0.000 0.486 208 F N 2.163 122.098 119.950 -0.025 0.000 2.443 208 F HA 0.479 5.003 4.527 -0.004 0.000 0.335 208 F C -0.085 175.693 175.800 -0.037 0.000 1.104 208 F CA -1.523 56.470 58.000 -0.012 0.000 1.013 208 F CB 1.275 40.336 39.000 0.101 0.000 1.136 208 F HN 0.234 nan 8.300 nan 0.000 0.470 209 V N 0.350 120.325 119.914 0.101 0.000 2.529 209 V HA 0.236 4.354 4.120 -0.004 0.000 0.292 209 V C 0.474 176.681 176.094 0.188 0.000 1.028 209 V CA 0.275 62.634 62.300 0.098 0.000 1.074 209 V CB 0.325 32.199 31.823 0.085 0.000 0.958 209 V HN 1.014 nan 8.190 nan 0.000 0.481 210 T N 1.194 115.894 114.554 0.242 0.000 2.964 210 T HA 0.532 4.880 4.350 -0.004 0.000 0.249 210 T C 0.798 175.645 174.700 0.244 0.000 1.000 210 T CA 0.446 62.672 62.100 0.210 0.000 0.992 210 T CB 0.522 69.524 68.868 0.224 0.000 1.087 210 T HN 1.329 nan 8.240 nan 0.000 0.489 211 G N 0.503 109.522 108.800 0.365 0.000 2.695 211 G HA2 0.685 4.642 3.960 -0.004 0.000 0.290 211 G HA3 0.685 4.642 3.960 -0.004 0.000 0.290 211 G C -1.898 173.219 174.900 0.361 0.000 1.410 211 G CA -1.033 44.318 45.100 0.419 0.000 0.844 211 G HN 0.330 nan 8.290 nan 0.000 0.478 212 I N 0.837 121.585 120.570 0.298 0.000 2.436 212 I HA 0.263 4.431 4.170 -0.004 0.000 0.289 212 I C 0.062 176.276 176.117 0.162 0.000 1.010 212 I CA -1.044 60.380 61.300 0.206 0.000 1.098 212 I CB 2.174 40.235 38.000 0.102 0.000 1.266 212 I HN 0.115 nan 8.210 nan 0.000 0.434 213 V N 5.332 125.323 119.914 0.129 0.000 2.509 213 V HA -0.052 4.066 4.120 -0.004 0.000 0.297 213 V C 0.891 176.912 176.094 -0.122 0.000 1.014 213 V CA 0.746 62.949 62.300 -0.163 0.000 1.127 213 V CB 0.755 32.533 31.823 -0.076 0.000 0.925 213 V HN 0.981 nan 8.190 nan 0.000 0.480 214 S N 5.179 120.728 115.700 -0.252 0.000 2.998 214 S HA 0.362 4.830 4.470 -0.004 0.000 0.208 214 S C 0.048 174.741 174.600 0.156 0.000 0.876 214 S CA 0.077 58.328 58.200 0.085 0.000 0.836 214 S CB 0.488 63.766 63.200 0.130 0.000 0.817 214 S HN 0.876 nan 8.310 nan 0.000 0.631 215 W N -0.193 120.968 121.300 -0.231 0.000 2.940 215 W HA 0.665 5.327 4.660 0.004 0.000 0.394 215 W C -0.609 175.752 176.519 -0.263 0.000 1.155 215 W CA -0.595 56.572 57.345 -0.296 0.000 1.165 215 W CB 0.407 29.568 29.460 -0.498 0.000 1.492 215 W HN 0.608 nan 8.180 nan 0.000 0.593 216 G N 0.388 109.244 108.800 0.094 0.000 2.556 216 G HA2 0.402 4.359 3.960 -0.004 0.000 0.294 216 G HA3 0.402 4.359 3.960 -0.004 0.000 0.294 216 G C -1.737 173.256 174.900 0.155 0.000 1.516 216 G CA -0.882 44.225 45.100 0.011 0.000 0.824 216 G HN 0.461 nan 8.290 nan 0.000 0.535 220 C N -0.773 118.529 119.300 0.003 0.000 2.811 220 C HA 0.732 5.190 4.460 -0.004 0.000 0.352 220 C C 1.047 176.025 174.990 -0.019 0.000 1.098 220 C CA 0.405 59.415 59.018 -0.013 0.000 1.295 220 C CB 0.488 28.223 27.740 -0.009 0.000 1.758 220 C HN 2.625 nan 8.230 nan 0.000 0.488 221 A N 1.828 124.630 122.820 -0.030 0.000 2.945 221 A HA -0.231 4.087 4.320 -0.004 0.000 0.263 221 A C 1.278 178.837 177.584 -0.042 0.000 1.293 221 A CA 1.872 53.888 52.037 -0.035 0.000 0.944 221 A CB -1.559 17.420 19.000 -0.036 0.000 1.093 221 A HN 0.941 nan 8.150 nan 0.000 0.786 222 R N -1.057 119.417 120.500 -0.044 0.000 0.865 222 R HA 0.282 4.620 4.340 -0.004 0.000 0.047 222 R C 1.949 178.197 176.300 -0.088 0.000 0.427 222 R CA 0.607 56.678 56.100 -0.048 0.000 2.156 222 R CB -0.669 29.611 30.300 -0.034 0.000 0.472 222 R HN 1.440 nan 8.270 nan 0.000 0.800 223 G N 1.187 109.870 108.800 -0.195 0.000 2.389 223 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.319 223 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.319 223 G C -0.126 174.595 174.900 -0.300 0.000 0.972 223 G CA 1.277 46.246 45.100 -0.218 0.000 0.740 223 G HN 0.178 nan 8.290 nan 0.000 0.516 224 K N -1.529 118.633 120.400 -0.398 0.000 2.443 224 K HA 0.706 5.024 4.320 -0.004 0.000 0.251 224 K C -0.898 175.400 176.600 -0.504 0.000 0.972 224 K CA -0.783 55.305 56.287 -0.331 0.000 0.833 224 K CB 1.706 34.135 32.500 -0.119 0.000 1.317 224 K HN 0.099 nan 8.250 nan 0.000 0.441 225 Y N -1.361 118.914 120.300 -0.042 0.000 2.698 225 Y HA 0.549 5.096 4.550 -0.004 0.000 0.332 225 Y C 0.821 176.640 175.900 -0.135 0.000 1.119 225 Y CA -1.066 56.997 58.100 -0.060 0.000 1.109 225 Y CB 1.480 39.911 38.460 -0.048 0.000 1.308 225 Y HN 0.665 nan 8.280 nan 0.000 0.499 226 G N 1.227 110.076 108.800 0.082 0.000 2.377 226 G HA2 0.549 4.506 3.960 -0.004 0.000 0.299 226 G HA3 0.549 4.506 3.960 -0.004 0.000 0.299 226 G C -1.116 173.606 174.900 -0.297 0.000 1.150 226 G CA -0.429 44.591 45.100 -0.134 0.000 0.847 226 G HN 0.313 nan 8.290 nan 0.000 0.501 227 I N 1.918 122.050 120.570 -0.730 0.000 2.339 227 I HA 0.332 4.500 4.170 -0.004 0.000 0.290 227 I C -0.904 174.701 176.117 -0.853 0.000 0.994 227 I CA -1.248 59.520 61.300 -0.887 0.000 1.191 227 I CB 0.653 37.584 38.000 -1.782 0.000 1.343 227 I HN 0.325 nan 8.210 nan 0.000 0.458 228 Y N 3.037 122.863 120.300 -0.790 0.000 2.468 228 Y HA 0.397 4.946 4.550 -0.003 0.000 0.342 228 Y C 0.922 176.550 175.900 -0.453 0.000 1.021 228 Y CA -0.907 56.761 58.100 -0.721 0.000 1.079 228 Y CB 1.502 39.238 38.460 -1.207 0.000 1.226 228 Y HN 0.398 nan 8.280 nan 0.000 0.460 229 T N 3.285 117.851 114.554 0.021 0.000 2.779 229 T HA 0.157 4.505 4.350 -0.004 0.000 0.296 229 T C -0.165 174.746 174.700 0.353 0.000 0.938 229 T CA -0.699 61.496 62.100 0.159 0.000 1.119 229 T CB -0.106 68.813 68.868 0.086 0.000 0.891 229 T HN 0.320 nan 8.240 nan 0.000 0.526 230 K N 2.865 123.528 120.400 0.439 0.000 2.402 230 K HA 0.120 4.438 4.320 -0.004 0.000 0.285 230 K C 1.007 177.814 176.600 0.345 0.000 1.054 230 K CA -0.362 56.171 56.287 0.409 0.000 1.001 230 K CB 0.668 33.294 32.500 0.211 0.000 0.946 230 K HN 0.326 nan 8.250 nan 0.000 0.473 231 V N 2.620 122.700 119.914 0.278 0.000 2.548 231 V HA -0.224 3.894 4.120 -0.004 0.000 0.249 231 V C 2.327 178.546 176.094 0.208 0.000 1.055 231 V CA 2.207 64.676 62.300 0.280 0.000 1.065 231 V CB -0.616 31.341 31.823 0.224 0.000 0.681 231 V HN 0.963 nan 8.190 nan 0.000 0.462 232 T N -0.893 113.707 114.554 0.078 0.000 2.881 232 T HA -0.125 4.223 4.350 -0.004 0.000 0.270 232 T C 1.757 176.431 174.700 -0.042 0.000 1.068 232 T CA 1.331 63.435 62.100 0.006 0.000 1.131 232 T CB -0.400 68.421 68.868 -0.080 0.000 0.871 232 T HN 0.460 nan 8.240 nan 0.000 0.479 233 A N -0.028 122.722 122.820 -0.117 0.000 2.206 233 A HA 0.411 4.729 4.320 -0.004 0.000 0.211 233 A C 1.180 178.342 177.584 -0.702 0.000 1.158 233 A CA 0.221 52.006 52.037 -0.420 0.000 0.761 233 A CB -0.622 18.026 19.000 -0.587 0.000 0.801 233 A HN 0.577 nan 8.150 nan 0.000 0.473 234 F N -1.946 118.066 119.950 0.104 0.000 2.772 234 F HA 0.260 4.784 4.527 -0.004 0.000 0.316 234 F C 1.117 177.078 175.800 0.268 0.000 1.114 234 F CA -0.566 57.559 58.000 0.208 0.000 1.191 234 F CB 0.352 39.463 39.000 0.186 0.000 1.065 234 F HN -0.031 nan 8.300 nan 0.000 0.534 235 L N 0.585 121.970 121.223 0.270 0.000 2.013 235 L HA -0.222 4.115 4.340 -0.004 0.000 0.212 235 L C 2.430 179.424 176.870 0.208 0.000 1.073 235 L CA 1.749 56.719 54.840 0.216 0.000 0.753 235 L CB -1.043 41.093 42.059 0.129 0.000 0.890 235 L HN 0.065 nan 8.230 nan 0.000 0.432 236 K N -1.663 118.854 120.400 0.195 0.000 2.002 236 K HA -0.254 4.064 4.320 -0.004 0.000 0.209 236 K C 2.051 178.783 176.600 0.220 0.000 1.048 236 K CA 1.732 58.118 56.287 0.166 0.000 0.930 236 K CB -0.569 32.020 32.500 0.149 0.000 0.714 236 K HN 0.326 nan 8.250 nan 0.000 0.438 237 W N 0.875 122.274 121.300 0.166 0.000 2.338 237 W HA -0.152 4.506 4.660 -0.003 0.000 0.304 237 W C 1.431 178.035 176.519 0.142 0.000 1.212 237 W CA 1.593 59.055 57.345 0.196 0.000 1.264 237 W CB -0.107 29.589 29.460 0.393 0.000 1.142 237 W HN 0.034 nan 8.180 nan 0.000 0.512 238 I N 0.233 121.035 120.570 0.386 0.000 2.202 238 I HA -0.296 3.872 4.170 -0.004 0.000 0.242 238 I C 2.084 178.161 176.117 -0.067 0.000 1.091 238 I CA 1.693 63.086 61.300 0.155 0.000 1.368 238 I CB -0.647 37.512 38.000 0.265 0.000 1.058 238 I HN -0.147 nan 8.210 nan 0.000 0.410 239 D N 0.642 121.039 120.400 -0.005 0.000 2.149 239 D HA -0.161 4.477 4.640 -0.004 0.000 0.198 239 D C 2.331 178.554 176.300 -0.130 0.000 0.990 239 D CA 1.163 55.129 54.000 -0.057 0.000 0.839 239 D CB -0.162 40.639 40.800 0.000 0.000 0.948 239 D HN 0.195 nan 8.370 nan 0.000 0.460 240 R N 0.008 120.420 120.500 -0.146 0.000 2.115 240 R HA 0.028 4.365 4.340 -0.004 0.000 0.226 240 R C 2.244 178.365 176.300 -0.298 0.000 1.100 240 R CA 0.800 56.786 56.100 -0.190 0.000 0.980 240 R CB 0.064 30.260 30.300 -0.172 0.000 0.875 240 R HN 0.015 nan 8.270 nan 0.000 0.445 241 S N 0.503 115.930 115.700 -0.454 0.000 2.428 241 S HA -0.035 4.433 4.470 -0.004 0.000 0.230 241 S C 1.656 176.011 174.600 -0.408 0.000 1.014 241 S CA 0.963 58.862 58.200 -0.501 0.000 0.957 241 S CB 0.079 62.836 63.200 -0.738 0.000 0.784 241 S HN 0.283 nan 8.310 nan 0.000 0.499 242 M N 0.579 119.870 119.600 -0.515 0.000 2.556 242 M HA 0.115 4.593 4.480 -0.004 0.000 0.245 242 M C 1.420 177.471 176.300 -0.416 0.000 1.128 242 M CA 0.673 55.413 55.300 -0.933 0.000 1.069 242 M CB -0.075 32.009 32.600 -0.860 0.000 1.469 242 M HN 0.124 nan 8.290 nan 0.000 0.494 243 K N 0.001 120.280 120.400 -0.202 0.000 2.356 243 K HA 0.066 4.384 4.320 -0.004 0.000 0.195 243 K C 0.866 177.453 176.600 -0.021 0.000 1.037 243 K CA 0.823 57.066 56.287 -0.073 0.000 1.014 243 K CB 0.327 32.785 32.500 -0.070 0.000 0.815 243 K HN 0.362 nan 8.250 nan 0.000 0.507 244 T N 0.000 114.536 114.554 -0.030 0.000 3.816 244 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 244 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 244 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658