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 1nfx_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 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 0.000 176.067 176.117 -0.083 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.046 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 17 V N 5.095 124.965 119.914 -0.074 0.000 2.407 17 V HA 0.825 4.941 4.120 -0.006 0.000 0.278 17 V C 1.015 177.066 176.094 -0.073 0.000 1.037 17 V CA 0.866 63.100 62.300 -0.110 0.000 0.900 17 V CB 0.759 32.541 31.823 -0.068 0.000 0.983 17 V HN 1.181 nan 8.190 nan 0.000 0.459 18 G N 3.937 112.685 108.800 -0.087 0.000 2.528 18 G HA2 0.282 4.238 3.960 -0.006 0.000 0.262 18 G HA3 0.282 4.238 3.960 -0.006 0.000 0.262 18 G C 0.646 175.520 174.900 -0.042 0.000 1.200 18 G CA -0.234 44.840 45.100 -0.043 0.000 0.951 18 G HN 2.405 nan 8.290 nan 0.000 0.566 19 G N -1.859 106.926 108.800 -0.025 0.000 2.692 19 G HA2 0.249 4.206 3.960 -0.006 0.000 0.248 19 G HA3 0.249 4.206 3.960 -0.006 0.000 0.248 19 G C -0.155 174.726 174.900 -0.031 0.000 1.340 19 G CA 1.127 46.211 45.100 -0.027 0.000 0.896 19 G HN 1.582 nan 8.290 nan 0.000 0.570 20 Q N -0.537 119.241 119.800 -0.037 0.000 2.528 20 Q HA 0.462 4.799 4.340 -0.006 0.000 0.289 20 Q C -0.327 175.638 176.000 -0.059 0.000 1.091 20 Q CA -0.875 54.905 55.803 -0.039 0.000 0.797 20 Q CB 1.868 30.590 28.738 -0.028 0.000 1.466 20 Q HN 0.717 nan 8.270 nan 0.000 0.436 21 E N 0.354 120.520 120.200 -0.058 0.000 2.373 21 E HA 0.100 4.446 4.350 -0.006 0.000 0.267 21 E C -0.719 175.828 176.600 -0.088 0.000 1.032 21 E CA -0.123 56.230 56.400 -0.077 0.000 0.889 21 E CB 0.750 30.416 29.700 -0.057 0.000 0.984 21 E HN 0.386 nan 8.360 nan 0.000 0.425 22 c N 5.025 123.551 118.600 -0.123 0.000 2.627 22 c HA 0.124 4.691 4.570 -0.006 0.000 0.404 22 c C 0.542 174.565 174.090 -0.111 0.000 1.340 22 c CA -0.629 55.620 56.329 -0.132 0.000 1.758 22 c CB -0.681 41.719 42.510 -0.184 0.000 2.501 22 c HN 0.516 nan 8.230 nan 0.000 0.588 23 K N 1.936 122.279 120.400 -0.095 0.000 2.120 23 K HA 0.171 4.487 4.320 -0.006 0.000 0.245 23 K C 0.106 176.649 176.600 -0.095 0.000 1.024 23 K CA -0.503 55.737 56.287 -0.077 0.000 0.906 23 K CB 0.260 32.726 32.500 -0.057 0.000 1.051 23 K HN 0.592 nan 8.250 nan 0.000 0.491 24 D N 0.229 120.584 120.400 -0.075 0.000 2.570 24 D HA 0.080 4.717 4.640 -0.006 0.000 0.243 24 D C 0.956 177.192 176.300 -0.106 0.000 1.171 24 D CA 1.854 55.806 54.000 -0.080 0.000 0.879 24 D CB -0.043 40.724 40.800 -0.054 0.000 1.143 24 D HN 0.640 nan 8.370 nan 0.000 0.511 25 G N 3.433 112.147 108.800 -0.143 0.000 2.162 25 G HA2 -0.361 3.596 3.960 -0.006 0.000 0.260 25 G HA3 -0.361 3.596 3.960 -0.006 0.000 0.260 25 G C 1.025 175.759 174.900 -0.276 0.000 0.976 25 G CA 0.585 45.571 45.100 -0.190 0.000 0.655 25 G HN 0.597 nan 8.290 nan 0.000 0.533 26 E N -1.075 118.962 120.200 -0.272 0.000 2.158 26 E HA 0.066 4.413 4.350 -0.006 0.000 0.191 26 E C 0.920 177.198 176.600 -0.537 0.000 0.982 26 E CA 1.176 57.387 56.400 -0.315 0.000 0.823 26 E CB 0.057 29.641 29.700 -0.192 0.000 0.766 26 E HN 0.561 nan 8.360 nan 0.000 0.468 27 c N 1.730 119.973 118.600 -0.595 0.000 3.163 27 c HA 0.241 4.807 4.570 -0.006 0.000 0.228 27 c C -1.545 171.960 174.090 -0.974 0.000 1.593 27 c CA -1.161 54.666 56.329 -0.838 0.000 1.489 27 c CB -0.046 42.224 42.510 -0.400 0.000 2.294 27 c HN 0.294 nan 8.230 nan 0.000 0.508 28 P HA -0.102 nan 4.420 nan 0.000 0.225 28 P C 0.759 177.770 177.300 -0.481 0.000 1.148 28 P CA 1.374 64.041 63.100 -0.721 0.000 0.779 28 P CB -0.008 31.323 31.700 -0.614 0.000 0.780 29 W N -0.473 120.771 121.300 -0.093 0.000 3.256 29 W HA 0.393 5.049 4.660 -0.006 0.000 0.269 29 W C 0.681 177.193 176.519 -0.012 0.000 1.310 29 W CA -0.677 56.631 57.345 -0.061 0.000 1.673 29 W CB -1.526 27.894 29.460 -0.068 0.000 1.115 29 W HN -0.110 nan 8.180 nan 0.000 0.686 30 Q N 2.483 122.299 119.800 0.027 0.000 2.313 30 Q HA 0.469 4.806 4.340 -0.006 0.000 0.266 30 Q C -0.321 175.745 176.000 0.111 0.000 0.989 30 Q CA 0.269 56.131 55.803 0.100 0.000 0.890 30 Q CB 0.943 29.692 28.738 0.019 0.000 1.200 30 Q HN 0.239 nan 8.270 nan 0.000 0.396 31 A N 3.859 126.759 122.820 0.135 0.000 2.384 31 A HA 0.795 5.112 4.320 -0.006 0.000 0.312 31 A C -1.789 175.858 177.584 0.106 0.000 1.113 31 A CA -0.758 51.346 52.037 0.112 0.000 0.779 31 A CB 1.373 20.436 19.000 0.104 0.000 1.307 31 A HN 0.694 nan 8.150 nan 0.000 0.436 32 L N 1.373 122.629 121.223 0.056 0.000 2.406 32 L HA 0.541 4.878 4.340 -0.006 0.000 0.272 32 L C -1.263 175.551 176.870 -0.092 0.000 0.980 32 L CA -0.230 54.598 54.840 -0.020 0.000 0.831 32 L CB 1.452 43.456 42.059 -0.090 0.000 1.253 32 L HN 0.629 nan 8.230 nan 0.000 0.406 33 L N 6.398 127.477 121.223 -0.239 0.000 2.319 33 L HA 0.459 4.796 4.340 -0.006 0.000 0.280 33 L C -0.038 176.536 176.870 -0.494 0.000 1.099 33 L CA -0.362 54.260 54.840 -0.364 0.000 0.828 33 L CB 0.627 42.195 42.059 -0.817 0.000 1.150 33 L HN 0.621 nan 8.230 nan 0.000 0.442 34 I N 0.310 120.830 120.570 -0.085 0.000 2.530 34 I HA 0.517 4.683 4.170 -0.006 0.000 0.297 34 I C -0.356 175.980 176.117 0.365 0.000 1.011 34 I CA -0.969 60.374 61.300 0.072 0.000 1.107 34 I CB 1.865 39.890 38.000 0.041 0.000 1.285 34 I HN 0.525 nan 8.210 nan 0.000 0.436 35 N N 3.896 122.858 118.700 0.437 0.000 2.418 35 N HA 0.069 4.805 4.740 -0.006 0.000 0.283 35 N C 0.842 176.471 175.510 0.200 0.000 1.267 35 N CA -0.392 52.885 53.050 0.378 0.000 0.975 35 N CB 0.228 38.864 38.487 0.248 0.000 1.167 35 N HN 0.793 nan 8.380 nan 0.000 0.581 36 E N -0.767 119.517 120.200 0.142 0.000 2.267 36 E HA -0.233 4.113 4.350 -0.006 0.000 0.197 36 E C -0.126 176.512 176.600 0.064 0.000 0.998 36 E CA 1.294 57.745 56.400 0.085 0.000 0.830 36 E CB -0.210 29.526 29.700 0.060 0.000 0.751 36 E HN 0.596 nan 8.360 nan 0.000 0.491 37 E N 0.656 120.898 120.200 0.069 0.000 2.463 37 E HA 0.071 4.417 4.350 -0.006 0.000 0.193 37 E C -0.186 176.444 176.600 0.050 0.000 1.041 37 E CA -0.084 56.346 56.400 0.050 0.000 0.879 37 E CB -0.223 29.503 29.700 0.044 0.000 0.997 37 E HN 0.345 nan 8.360 nan 0.000 0.478 38 N N 1.366 120.103 118.700 0.063 0.000 2.850 38 N HA -0.172 4.564 4.740 -0.006 0.000 0.249 38 N C -0.943 174.587 175.510 0.032 0.000 1.060 38 N CA 1.000 54.075 53.050 0.042 0.000 0.825 38 N CB -0.538 37.959 38.487 0.016 0.000 1.132 38 N HN 0.335 nan 8.380 nan 0.000 0.564 39 E N -0.374 119.868 120.200 0.069 0.000 2.175 39 E HA 0.525 4.872 4.350 -0.006 0.000 0.278 39 E C 0.593 177.247 176.600 0.090 0.000 0.969 39 E CA -0.681 55.754 56.400 0.058 0.000 0.796 39 E CB 1.395 31.140 29.700 0.075 0.000 1.104 39 E HN 0.201 nan 8.360 nan 0.000 0.395 40 G N 1.986 110.781 108.800 -0.009 0.000 2.398 40 G HA2 0.227 4.184 3.960 -0.006 0.000 0.246 40 G HA3 0.227 4.184 3.960 -0.006 0.000 0.246 40 G C -0.102 174.835 174.900 0.062 0.000 1.289 40 G CA -0.484 44.575 45.100 -0.069 0.000 0.869 40 G HN 0.669 nan 8.290 nan 0.000 0.543 41 F N -0.962 118.993 119.950 0.010 0.000 2.831 41 F HA 0.580 5.105 4.527 -0.004 0.000 0.334 41 F C 0.270 176.074 175.800 0.008 0.000 1.071 41 F CA -1.419 56.588 58.000 0.012 0.000 1.172 41 F CB -0.016 38.982 39.000 -0.003 0.000 1.054 41 F HN 0.524 nan 8.300 nan 0.000 0.572 42 c N 0.185 118.593 118.600 -0.319 0.000 3.321 42 c HA 0.810 5.376 4.570 -0.006 0.000 0.329 42 c C 0.566 174.557 174.090 -0.165 0.000 1.394 42 c CA -0.387 55.841 56.329 -0.168 0.000 1.291 42 c CB 1.264 43.666 42.510 -0.180 0.000 1.606 42 c HN 0.696 nan 8.230 nan 0.000 0.463 43 G N -0.367 108.403 108.800 -0.050 0.000 2.820 43 G HA2 0.855 4.811 3.960 -0.006 0.000 0.291 43 G HA3 0.855 4.811 3.960 -0.006 0.000 0.291 43 G C -0.466 174.446 174.900 0.020 0.000 1.323 43 G CA 0.094 45.205 45.100 0.018 0.000 1.055 43 G HN 1.453 nan 8.290 nan 0.000 0.520 44 G N -2.216 106.631 108.800 0.078 0.000 2.559 44 G HA2 0.549 4.506 3.960 -0.006 0.000 0.291 44 G HA3 0.549 4.506 3.960 -0.006 0.000 0.291 44 G C -1.430 173.556 174.900 0.144 0.000 1.424 44 G CA -0.355 44.805 45.100 0.100 0.000 0.786 44 G HN 0.695 nan 8.290 nan 0.000 0.485 45 T N 0.893 115.543 114.554 0.159 0.000 2.848 45 T HA 0.491 4.837 4.350 -0.006 0.000 0.285 45 T C 0.110 174.920 174.700 0.183 0.000 0.995 45 T CA -0.250 61.963 62.100 0.189 0.000 0.970 45 T CB 1.332 70.301 68.868 0.169 0.000 0.976 45 T HN 0.448 nan 8.240 nan 0.000 0.441 46 I N 3.868 124.557 120.570 0.199 0.000 2.452 46 I HA 0.133 4.300 4.170 -0.006 0.000 0.287 46 I C 1.015 177.233 176.117 0.169 0.000 1.079 46 I CA -0.030 61.376 61.300 0.177 0.000 1.387 46 I CB 0.687 38.782 38.000 0.158 0.000 1.404 46 I HN 0.589 nan 8.210 nan 0.000 0.522 47 L N 4.985 126.322 121.223 0.190 0.000 2.425 47 L HA 0.153 4.489 4.340 -0.006 0.000 0.215 47 L C 0.815 177.806 176.870 0.202 0.000 1.065 47 L CA 0.329 55.275 54.840 0.177 0.000 0.842 47 L CB 0.008 42.187 42.059 0.199 0.000 1.033 47 L HN 0.811 nan 8.230 nan 0.000 0.474 48 S N -2.083 113.783 115.700 0.277 0.000 2.724 48 S HA 0.079 4.546 4.470 -0.006 0.000 0.278 48 S C 0.390 175.200 174.600 0.350 0.000 1.190 48 S CA -0.335 58.074 58.200 0.350 0.000 0.860 48 S CB 1.140 64.552 63.200 0.355 0.000 1.206 48 S HN 0.244 nan 8.310 nan 0.000 0.507 49 E N 0.010 120.347 120.200 0.228 0.000 2.268 49 E HA -0.067 4.280 4.350 -0.006 0.000 0.195 49 E C 0.489 176.831 176.600 -0.429 0.000 0.995 49 E CA 1.180 57.440 56.400 -0.233 0.000 0.836 49 E CB -0.387 28.982 29.700 -0.551 0.000 0.763 49 E HN 0.556 nan 8.360 nan 0.000 0.491 50 F N -0.634 119.263 119.950 -0.088 0.000 2.724 50 F HA 0.295 4.818 4.527 -0.006 0.000 0.306 50 F C -0.142 175.343 175.800 -0.525 0.000 1.100 50 F CA -0.229 57.573 58.000 -0.330 0.000 1.255 50 F CB 0.634 39.356 39.000 -0.464 0.000 1.072 50 F HN -0.131 nan 8.300 nan 0.000 0.589 51 Y N 0.636 121.053 120.300 0.196 0.000 2.409 51 Y HA 0.548 5.094 4.550 -0.006 0.000 0.343 51 Y C -0.151 175.826 175.900 0.129 0.000 0.973 51 Y CA -1.579 56.612 58.100 0.152 0.000 1.064 51 Y CB 1.391 39.936 38.460 0.143 0.000 1.207 51 Y HN -0.339 nan 8.280 nan 0.000 0.452 52 I N 4.490 125.236 120.570 0.294 0.000 2.474 52 I HA 0.294 4.461 4.170 -0.006 0.000 0.294 52 I C -0.846 175.412 176.117 0.236 0.000 1.005 52 I CA -0.932 60.502 61.300 0.222 0.000 1.113 52 I CB 1.731 39.836 38.000 0.174 0.000 1.289 52 I HN 0.441 nan 8.210 nan 0.000 0.436 53 L N 5.774 127.118 121.223 0.203 0.000 2.295 53 L HA 0.673 5.010 4.340 -0.006 0.000 0.285 53 L C -0.039 176.922 176.870 0.151 0.000 1.035 53 L CA 0.679 55.635 54.840 0.193 0.000 0.806 53 L CB 1.524 43.696 42.059 0.187 0.000 1.214 53 L HN 0.787 nan 8.230 nan 0.000 0.426 54 T N 3.032 117.661 114.554 0.125 0.000 2.647 54 T HA 0.815 5.162 4.350 -0.006 0.000 0.295 54 T C -1.338 173.358 174.700 -0.006 0.000 1.126 54 T CA -0.084 62.050 62.100 0.057 0.000 1.040 54 T CB 1.226 70.116 68.868 0.038 0.000 1.472 54 T HN 0.838 nan 8.240 nan 0.000 0.500 55 A N 0.582 123.346 122.820 -0.095 0.000 2.309 55 A HA 0.721 5.037 4.320 -0.006 0.000 0.298 55 A C 1.379 178.783 177.584 -0.300 0.000 1.165 55 A CA 0.208 52.135 52.037 -0.184 0.000 0.821 55 A CB 0.408 19.248 19.000 -0.267 0.000 1.102 55 A HN 1.142 nan 8.150 nan 0.000 0.500 56 A N 1.297 123.884 122.820 -0.389 0.000 2.019 56 A HA -0.146 4.171 4.320 -0.006 0.000 0.219 56 A C 1.747 178.846 177.584 -0.807 0.000 1.164 56 A CA 1.710 53.386 52.037 -0.603 0.000 0.644 56 A CB -0.930 17.518 19.000 -0.920 0.000 0.805 56 A HN 1.084 nan 8.150 nan 0.000 0.449 57 H N -2.198 116.398 119.070 -0.789 0.000 2.546 57 H HA -0.024 4.528 4.556 -0.006 0.000 0.277 57 H C 1.635 176.839 175.328 -0.206 0.000 1.004 57 H CA 1.207 56.907 56.048 -0.580 0.000 1.231 57 H CB -0.502 29.110 29.762 -0.250 0.000 1.382 57 H HN 0.418 nan 8.280 nan 0.000 0.580 58 c N 1.112 119.446 118.600 -0.443 0.000 2.485 58 c HA 0.097 4.663 4.570 -0.006 0.000 0.277 58 c C 2.572 176.655 174.090 -0.011 0.000 1.376 58 c CA -0.068 56.150 56.329 -0.186 0.000 1.759 58 c CB -0.706 41.674 42.510 -0.217 0.000 1.970 58 c HN 0.512 nan 8.230 nan 0.000 0.509 59 L N -0.571 120.659 121.223 0.012 0.000 2.737 59 L HA -0.023 4.313 4.340 -0.006 0.000 0.246 59 L C 0.057 177.068 176.870 0.236 0.000 1.153 59 L CA 0.860 55.752 54.840 0.087 0.000 0.920 59 L CB -0.817 41.335 42.059 0.155 0.000 1.090 59 L HN 0.515 nan 8.230 nan 0.000 0.430 60 Y N 0.279 120.527 120.300 -0.087 0.000 2.525 60 Y HA 0.458 5.001 4.550 -0.011 0.000 0.365 60 Y C 1.066 176.895 175.900 -0.118 0.000 0.929 60 Y CA -1.077 56.992 58.100 -0.052 0.000 1.196 60 Y CB 0.445 38.915 38.460 0.017 0.000 1.232 60 Y HN 0.103 nan 8.280 nan 0.000 0.613 61 A N 1.256 123.792 122.820 -0.474 0.000 2.616 61 A HA -0.137 4.179 4.320 -0.006 0.000 0.234 61 A C 1.617 179.174 177.584 -0.045 0.000 1.024 61 A CA 0.504 52.348 52.037 -0.321 0.000 0.758 61 A CB 0.388 19.107 19.000 -0.469 0.000 0.939 61 A HN 0.846 nan 8.150 nan 0.000 0.510 62 K N 1.192 121.589 120.400 -0.004 0.000 2.155 62 K HA -0.036 4.280 4.320 -0.006 0.000 0.203 62 K C 0.664 177.337 176.600 0.122 0.000 1.052 62 K CA 0.983 57.294 56.287 0.041 0.000 0.948 62 K CB 0.057 32.563 32.500 0.011 0.000 0.728 62 K HN 0.664 nan 8.250 nan 0.000 0.448 63 R N 0.117 120.711 120.500 0.157 0.000 2.574 63 R HA 0.260 4.596 4.340 -0.006 0.000 0.288 63 R C -1.562 174.935 176.300 0.328 0.000 1.004 63 R CA -0.600 55.609 56.100 0.181 0.000 0.895 63 R CB 1.488 31.837 30.300 0.083 0.000 1.191 63 R HN 0.101 nan 8.270 nan 0.000 0.444 64 F N 0.048 120.075 119.950 0.129 0.000 2.686 64 F HA 0.642 5.166 4.527 -0.006 0.000 0.311 64 F C -1.384 174.490 175.800 0.122 0.000 1.128 64 F CA -1.040 57.077 58.000 0.194 0.000 0.946 64 F CB 1.357 40.594 39.000 0.394 0.000 1.336 64 F HN 0.226 nan 8.300 nan 0.000 0.457 65 K N 0.822 121.292 120.400 0.118 0.000 2.409 65 K HA 0.804 5.121 4.320 -0.006 0.000 0.252 65 K C -1.866 174.808 176.600 0.123 0.000 1.036 65 K CA -1.324 54.952 56.287 -0.018 0.000 0.871 65 K CB 2.894 35.399 32.500 0.007 0.000 1.374 65 K HN 0.495 nan 8.250 nan 0.000 0.459 66 V N 1.482 121.449 119.914 0.088 0.000 2.448 66 V HA 0.428 4.545 4.120 -0.006 0.000 0.295 66 V C -0.521 175.636 176.094 0.105 0.000 1.025 66 V CA -0.810 61.558 62.300 0.112 0.000 0.859 66 V CB 1.390 33.283 31.823 0.117 0.000 0.988 66 V HN 0.627 nan 8.190 nan 0.000 0.431 67 R N 3.655 124.194 120.500 0.064 0.000 2.445 67 R HA 0.798 5.134 4.340 -0.006 0.000 0.308 67 R C -0.872 175.468 176.300 0.067 0.000 0.961 67 R CA -0.411 55.723 56.100 0.057 0.000 0.862 67 R CB 1.828 32.122 30.300 -0.010 0.000 1.144 67 R HN 0.698 nan 8.270 nan 0.000 0.447 68 V N 1.167 121.138 119.914 0.095 0.000 3.046 68 V HA 0.830 4.946 4.120 -0.006 0.000 0.316 68 V C 0.699 176.834 176.094 0.067 0.000 1.104 68 V CA -0.112 62.237 62.300 0.082 0.000 1.006 68 V CB 1.513 33.385 31.823 0.082 0.000 1.058 68 V HN 0.953 nan 8.190 nan 0.000 0.440 69 G N 0.738 109.568 108.800 0.049 0.000 2.153 69 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.252 69 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.252 69 G C -0.122 174.803 174.900 0.042 0.000 0.994 69 G CA 0.569 45.687 45.100 0.029 0.000 0.698 69 G HN 1.121 nan 8.290 nan 0.000 0.521 70 D N -0.862 119.588 120.400 0.083 0.000 2.175 70 D HA 0.661 5.298 4.640 -0.006 0.000 0.248 70 D C 1.331 177.797 176.300 0.276 0.000 1.047 70 D CA -0.710 53.361 54.000 0.119 0.000 0.883 70 D CB 0.721 41.535 40.800 0.024 0.000 1.180 70 D HN 0.171 nan 8.370 nan 0.000 0.438 71 R N 1.644 122.286 120.500 0.238 0.000 2.612 71 R HA 0.158 4.494 4.340 -0.006 0.000 0.260 71 R C -0.135 176.316 176.300 0.250 0.000 0.943 71 R CA -0.094 56.135 56.100 0.214 0.000 1.036 71 R CB 0.563 30.892 30.300 0.048 0.000 1.520 71 R HN 0.461 nan 8.270 nan 0.000 0.563 72 N N 0.797 119.619 118.700 0.204 0.000 2.653 72 N HA -0.011 4.726 4.740 -0.006 0.000 0.261 72 N C 0.411 175.972 175.510 0.085 0.000 1.216 72 N CA 0.088 53.229 53.050 0.152 0.000 0.784 72 N CB 1.229 39.762 38.487 0.077 0.000 1.327 72 N HN -0.062 nan 8.380 nan 0.000 0.539 73 T N -0.793 113.796 114.554 0.058 0.000 3.077 73 T HA -0.085 4.261 4.350 -0.006 0.000 0.269 73 T C 0.905 175.595 174.700 -0.016 0.000 1.146 73 T CA 0.959 63.027 62.100 -0.053 0.000 1.091 73 T CB -0.050 68.727 68.868 -0.151 0.000 0.892 73 T HN 0.530 nan 8.240 nan 0.000 0.533 74 E N 0.177 120.387 120.200 0.016 0.000 2.489 74 E HA 0.135 4.482 4.350 -0.006 0.000 0.193 74 E C 0.296 176.902 176.600 0.010 0.000 1.057 74 E CA 0.104 56.513 56.400 0.014 0.000 0.866 74 E CB 0.270 29.985 29.700 0.026 0.000 0.916 74 E HN 0.555 nan 8.360 nan 0.000 0.500 75 Q N -0.330 119.475 119.800 0.008 0.000 2.633 75 Q HA 0.212 4.548 4.340 -0.006 0.000 0.289 75 Q C -1.334 174.667 176.000 0.002 0.000 0.940 75 Q CA -0.419 55.387 55.803 0.005 0.000 0.785 75 Q CB 1.735 30.478 28.738 0.009 0.000 1.467 75 Q HN 0.070 nan 8.270 nan 0.000 0.401 76 E N 1.653 121.852 120.200 -0.001 0.000 2.073 76 E HA 0.095 4.442 4.350 -0.006 0.000 0.269 76 E C 0.401 177.000 176.600 -0.001 0.000 0.917 76 E CA -0.225 56.174 56.400 -0.003 0.000 0.757 76 E CB 1.421 31.116 29.700 -0.008 0.000 1.111 76 E HN 0.493 nan 8.360 nan 0.000 0.410 77 E N 2.406 122.607 120.200 0.002 0.000 2.204 77 E HA -0.151 4.196 4.350 -0.006 0.000 0.194 77 E C 1.052 177.651 176.600 -0.002 0.000 0.989 77 E CA 1.395 57.796 56.400 0.001 0.000 0.824 77 E CB 0.158 29.859 29.700 0.003 0.000 0.756 77 E HN 0.938 nan 8.360 nan 0.000 0.477 78 G N -0.872 107.927 108.800 -0.002 0.000 2.231 78 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.206 78 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.206 78 G C 1.009 175.908 174.900 -0.003 0.000 0.996 78 G CA 0.362 45.460 45.100 -0.005 0.000 0.645 78 G HN 0.477 nan 8.290 nan 0.000 0.498 79 G N 0.229 109.029 108.800 0.001 0.000 3.042 79 G HA2 0.453 4.410 3.960 -0.006 0.000 0.212 79 G HA3 0.453 4.410 3.960 -0.006 0.000 0.212 79 G C 0.458 175.366 174.900 0.014 0.000 1.166 79 G CA 0.701 45.805 45.100 0.005 0.000 0.767 79 G HN 0.533 nan 8.290 nan 0.000 0.546 80 E N 0.058 120.265 120.200 0.010 0.000 2.392 80 E HA 0.566 4.912 4.350 -0.006 0.000 0.259 80 E C 0.073 176.683 176.600 0.017 0.000 1.108 80 E CA 0.358 56.768 56.400 0.016 0.000 0.916 80 E CB 1.233 30.933 29.700 0.001 0.000 0.989 80 E HN 0.206 nan 8.360 nan 0.000 0.432 81 A N 1.383 124.226 122.820 0.038 0.000 2.491 81 A HA 0.467 4.784 4.320 -0.006 0.000 0.293 81 A C -1.272 176.342 177.584 0.050 0.000 1.047 81 A CA -0.723 51.327 52.037 0.023 0.000 0.735 81 A CB 1.075 20.126 19.000 0.086 0.000 1.281 81 A HN 0.319 nan 8.150 nan 0.000 0.398 82 V N 4.002 123.880 119.914 -0.059 0.000 2.481 82 V HA 0.473 4.589 4.120 -0.006 0.000 0.286 82 V C -0.229 175.768 176.094 -0.162 0.000 1.042 82 V CA -0.291 61.990 62.300 -0.032 0.000 0.928 82 V CB 1.353 33.151 31.823 -0.042 0.000 0.986 82 V HN 0.883 nan 8.190 nan 0.000 0.462 83 H N 2.872 121.929 119.070 -0.023 0.000 2.600 83 H HA 0.437 4.989 4.556 -0.006 0.000 0.357 83 H C -0.696 174.604 175.328 -0.046 0.000 1.106 83 H CA -0.651 55.379 56.048 -0.031 0.000 1.193 83 H CB 2.310 32.057 29.762 -0.025 0.000 1.594 83 H HN 0.658 nan 8.280 nan 0.000 0.526 84 E N 1.817 122.040 120.200 0.039 0.000 2.313 84 E HA 0.236 4.583 4.350 -0.006 0.000 0.272 84 E C -0.322 176.256 176.600 -0.036 0.000 1.038 84 E CA -0.765 55.617 56.400 -0.030 0.000 0.863 84 E CB 2.176 31.851 29.700 -0.042 0.000 1.060 84 E HN 0.171 nan 8.360 nan 0.000 0.402 85 V N 2.547 122.381 119.914 -0.132 0.000 2.465 85 V HA 0.004 4.121 4.120 -0.006 0.000 0.279 85 V C 1.260 177.306 176.094 -0.080 0.000 1.045 85 V CA 0.132 62.358 62.300 -0.124 0.000 0.938 85 V CB 1.234 32.891 31.823 -0.276 0.000 0.986 85 V HN 0.826 nan 8.190 nan 0.000 0.467 86 E N 4.051 124.229 120.200 -0.036 0.000 2.166 86 E HA 0.076 4.422 4.350 -0.006 0.000 0.192 86 E C 0.050 176.640 176.600 -0.017 0.000 0.967 86 E CA 0.669 57.052 56.400 -0.029 0.000 0.840 86 E CB 0.875 30.556 29.700 -0.031 0.000 0.795 86 E HN 0.643 nan 8.360 nan 0.000 0.470 87 V N -0.290 119.628 119.914 0.006 0.000 2.932 87 V HA 0.505 4.621 4.120 -0.006 0.000 0.307 87 V C -0.608 175.537 176.094 0.086 0.000 1.147 87 V CA -1.190 61.133 62.300 0.038 0.000 0.951 87 V CB 1.752 33.599 31.823 0.040 0.000 1.031 87 V HN -0.146 nan 8.190 nan 0.000 0.426 88 V N 4.722 124.699 119.914 0.106 0.000 2.417 88 V HA 0.554 4.671 4.120 -0.006 0.000 0.291 88 V C -0.257 175.932 176.094 0.158 0.000 1.024 88 V CA -0.275 62.124 62.300 0.164 0.000 0.861 88 V CB 1.534 33.475 31.823 0.197 0.000 0.985 88 V HN 0.797 nan 8.190 nan 0.000 0.436 89 I N 5.041 125.723 120.570 0.186 0.000 2.428 89 I HA 0.430 4.596 4.170 -0.006 0.000 0.279 89 I C 0.074 176.384 176.117 0.322 0.000 1.040 89 I CA -0.268 61.144 61.300 0.187 0.000 1.171 89 I CB 0.992 39.038 38.000 0.077 0.000 1.312 89 I HN 0.472 nan 8.210 nan 0.000 0.470 90 K N 4.169 124.744 120.400 0.293 0.000 2.130 90 K HA 0.293 4.610 4.320 -0.006 0.000 0.268 90 K C -0.030 176.788 176.600 0.363 0.000 0.983 90 K CA -0.767 55.693 56.287 0.288 0.000 0.893 90 K CB 0.882 33.508 32.500 0.209 0.000 1.066 90 K HN 0.450 nan 8.250 nan 0.000 0.450 91 H N 3.592 122.758 119.070 0.161 0.000 3.004 91 H HA -0.055 4.497 4.556 -0.007 0.000 0.316 91 H C 0.777 176.187 175.328 0.136 0.000 1.014 91 H CA 1.057 57.140 56.048 0.058 0.000 1.454 91 H CB 0.621 30.173 29.762 -0.351 0.000 1.472 91 H HN 0.811 nan 8.280 nan 0.000 0.571 92 N N 3.974 122.781 118.700 0.179 0.000 2.272 92 N HA -0.152 4.585 4.740 -0.006 0.000 0.185 92 N C 0.790 176.388 175.510 0.146 0.000 1.014 92 N CA 0.618 53.767 53.050 0.166 0.000 0.870 92 N CB 0.085 38.629 38.487 0.094 0.000 0.975 92 N HN 0.461 nan 8.380 nan 0.000 0.433 93 R N -0.215 120.394 120.500 0.181 0.000 2.356 93 R HA 0.120 4.456 4.340 -0.006 0.000 0.234 93 R C -0.366 175.813 176.300 -0.201 0.000 0.929 93 R CA -0.413 55.534 56.100 -0.255 0.000 1.084 93 R CB -0.138 29.553 30.300 -1.016 0.000 1.105 93 R HN 0.190 nan 8.270 nan 0.000 0.515 94 F N 2.404 122.328 119.950 -0.044 0.000 2.578 94 F HA 0.007 4.533 4.527 -0.002 0.000 0.376 94 F C 0.397 176.185 175.800 -0.020 0.000 1.085 94 F CA -0.157 57.849 58.000 0.009 0.000 1.260 94 F CB 0.680 39.695 39.000 0.024 0.000 1.095 94 F HN -0.127 nan 8.300 nan 0.000 0.573 95 T N 3.205 117.221 114.554 -0.898 0.000 2.815 95 T HA 0.345 4.691 4.350 -0.006 0.000 0.289 95 T C 0.432 174.442 174.700 -1.149 0.000 1.000 95 T CA -0.798 60.818 62.100 -0.807 0.000 0.958 95 T CB 1.309 69.981 68.868 -0.326 0.000 0.944 95 T HN 0.737 nan 8.240 nan 0.000 0.442 96 K N 1.983 121.720 120.400 -1.105 0.000 2.147 96 K HA -0.103 4.213 4.320 -0.006 0.000 0.205 96 K C 1.860 178.090 176.600 -0.618 0.000 1.049 96 K CA 1.140 56.910 56.287 -0.861 0.000 0.936 96 K CB -0.130 32.078 32.500 -0.488 0.000 0.722 96 K HN 0.583 nan 8.250 nan 0.000 0.446 97 E N 1.148 121.097 120.200 -0.418 0.000 2.118 97 E HA -0.163 4.184 4.350 -0.006 0.000 0.195 97 E C 1.623 178.057 176.600 -0.276 0.000 0.992 97 E CA 2.045 58.272 56.400 -0.288 0.000 0.804 97 E CB -0.092 29.496 29.700 -0.187 0.000 0.741 97 E HN 0.537 nan 8.360 nan 0.000 0.458 98 T N -4.706 109.695 114.554 -0.256 0.000 3.004 98 T HA 0.088 4.434 4.350 -0.006 0.000 0.266 98 T C 0.100 174.792 174.700 -0.013 0.000 0.986 98 T CA 0.130 62.142 62.100 -0.148 0.000 0.902 98 T CB -0.151 68.684 68.868 -0.054 0.000 1.118 98 T HN 0.179 nan 8.240 nan 0.000 0.522 99 Y N 0.596 120.732 120.300 -0.273 0.000 4.786 99 Y HA -0.142 4.406 4.550 -0.003 0.000 0.243 99 Y C 0.339 176.318 175.900 0.132 0.000 1.027 99 Y CA 0.143 58.210 58.100 -0.056 0.000 2.052 99 Y CB -2.317 36.039 38.460 -0.175 0.000 1.578 99 Y HN 0.391 nan 8.280 nan 0.000 0.655 100 D N -0.132 120.375 120.400 0.177 0.000 2.372 100 D HA 0.282 4.918 4.640 -0.006 0.000 0.243 100 D C 0.377 176.907 176.300 0.384 0.000 1.121 100 D CA 0.350 54.488 54.000 0.230 0.000 0.898 100 D CB 0.126 41.077 40.800 0.251 0.000 1.202 100 D HN 0.077 nan 8.370 nan 0.000 0.428 101 F N 0.654 120.665 119.950 0.102 0.000 3.039 101 F HA -0.228 4.296 4.527 -0.006 0.000 0.287 101 F C 0.449 176.220 175.800 -0.049 0.000 0.956 101 F CA 0.273 58.210 58.000 -0.105 0.000 0.971 101 F CB -1.224 37.617 39.000 -0.265 0.000 0.943 101 F HN 0.334 nan 8.300 nan 0.000 0.766 102 D N 2.160 122.639 120.400 0.133 0.000 2.619 102 D HA 0.448 5.085 4.640 -0.006 0.000 0.224 102 D C -0.062 176.152 176.300 -0.143 0.000 1.133 102 D CA 0.311 54.369 54.000 0.096 0.000 1.017 102 D CB 0.025 41.012 40.800 0.310 0.000 1.077 102 D HN 0.456 nan 8.370 nan 0.000 0.503 103 I N 0.586 120.972 120.570 -0.307 0.000 2.752 103 I HA 0.669 4.835 4.170 -0.006 0.000 0.295 103 I C -1.870 174.116 176.117 -0.219 0.000 1.219 103 I CA -0.593 60.504 61.300 -0.340 0.000 1.030 103 I CB 1.721 39.295 38.000 -0.709 0.000 1.259 103 I HN 0.194 nan 8.210 nan 0.000 0.423 104 A N 6.001 128.826 122.820 0.008 0.000 2.549 104 A HA 0.802 5.118 4.320 -0.006 0.000 0.297 104 A C -2.036 175.736 177.584 0.314 0.000 1.061 104 A CA -0.502 51.663 52.037 0.213 0.000 0.690 104 A CB 2.037 21.098 19.000 0.102 0.000 1.287 104 A HN 0.442 nan 8.150 nan 0.000 0.402 105 V N 2.081 122.221 119.914 0.378 0.000 2.604 105 V HA 0.549 4.665 4.120 -0.006 0.000 0.305 105 V C -0.766 175.497 176.094 0.282 0.000 1.043 105 V CA -0.383 62.093 62.300 0.293 0.000 0.888 105 V CB 1.565 33.491 31.823 0.171 0.000 0.995 105 V HN 0.734 nan 8.190 nan 0.000 0.429 106 L N 5.333 126.739 121.223 0.305 0.000 2.313 106 L HA 0.660 4.997 4.340 -0.006 0.000 0.283 106 L C -0.003 177.013 176.870 0.244 0.000 1.013 106 L CA -0.534 54.464 54.840 0.263 0.000 0.816 106 L CB 1.601 43.804 42.059 0.241 0.000 1.236 106 L HN 0.493 nan 8.230 nan 0.000 0.419 107 R N 3.673 124.254 120.500 0.135 0.000 2.255 107 R HA 0.580 4.916 4.340 -0.006 0.000 0.326 107 R C -0.999 175.269 176.300 -0.054 0.000 0.986 107 R CA -0.647 55.386 56.100 -0.110 0.000 0.847 107 R CB 0.994 31.221 30.300 -0.121 0.000 1.111 107 R HN 0.612 nan 8.270 nan 0.000 0.452 108 L N 4.730 125.935 121.223 -0.030 0.000 2.395 108 L HA 0.229 4.566 4.340 -0.006 0.000 0.269 108 L C 1.446 178.396 176.870 0.135 0.000 1.133 108 L CA -0.294 54.582 54.840 0.060 0.000 0.812 108 L CB 1.050 43.133 42.059 0.040 0.000 1.125 108 L HN 0.615 nan 8.230 nan 0.000 0.452 109 K N 0.176 120.636 120.400 0.100 0.000 2.097 109 K HA -0.059 4.257 4.320 -0.006 0.000 0.205 109 K C 0.668 177.384 176.600 0.193 0.000 1.050 109 K CA 1.286 57.630 56.287 0.094 0.000 0.938 109 K CB -0.057 32.467 32.500 0.039 0.000 0.718 109 K HN 0.816 nan 8.250 nan 0.000 0.442 110 T N -0.280 114.398 114.554 0.207 0.000 2.885 110 T HA 0.371 4.717 4.350 -0.006 0.000 0.285 110 T C -2.882 171.842 174.700 0.041 0.000 1.019 110 T CA -2.577 59.629 62.100 0.176 0.000 1.010 110 T CB 2.242 71.157 68.868 0.077 0.000 1.022 110 T HN -0.201 nan 8.240 nan 0.000 0.466 111 P HA 0.350 nan 4.420 nan 0.000 0.275 111 P C -0.492 176.579 177.300 -0.382 0.000 1.228 111 P CA -0.544 62.083 63.100 -0.789 0.000 0.786 111 P CB 0.670 31.796 31.700 -0.956 0.000 0.927 112 I N 1.898 122.151 120.570 -0.528 0.000 2.416 112 I HA 0.084 4.250 4.170 -0.006 0.000 0.288 112 I C 0.751 176.587 176.117 -0.468 0.000 1.051 112 I CA 0.228 61.296 61.300 -0.387 0.000 1.375 112 I CB 0.435 38.248 38.000 -0.311 0.000 1.407 112 I HN 0.203 nan 8.210 nan 0.000 0.516 113 T N 7.152 121.573 114.554 -0.222 0.000 2.747 113 T HA 0.319 4.666 4.350 -0.006 0.000 0.301 113 T C -0.097 174.556 174.700 -0.079 0.000 0.952 113 T CA -0.413 61.547 62.100 -0.233 0.000 0.983 113 T CB -0.300 68.510 68.868 -0.098 0.000 0.930 113 T HN 0.056 nan 8.240 nan 0.000 0.494 114 F N 4.689 124.620 119.950 -0.033 0.000 2.572 114 F HA 0.404 4.927 4.527 -0.006 0.000 0.370 114 F C 1.339 177.128 175.800 -0.020 0.000 1.103 114 F CA -0.813 57.172 58.000 -0.024 0.000 1.286 114 F CB 0.087 39.078 39.000 -0.015 0.000 1.105 114 F HN 0.591 nan 8.300 nan 0.000 0.583 115 R N 1.606 122.212 120.500 0.177 0.000 3.034 115 R HA 0.614 4.951 4.340 -0.006 0.000 0.264 115 R C -1.184 175.134 176.300 0.030 0.000 1.030 115 R CA -1.278 54.869 56.100 0.079 0.000 0.903 115 R CB 0.758 31.089 30.300 0.051 0.000 1.414 115 R HN 0.360 nan 8.270 nan 0.000 0.429 116 M N 2.512 122.113 119.600 0.003 0.000 2.260 116 M HA 0.129 4.606 4.480 -0.006 0.000 0.348 116 M C -0.330 175.942 176.300 -0.046 0.000 1.342 116 M CA 1.060 56.342 55.300 -0.030 0.000 1.040 116 M CB -0.375 32.209 32.600 -0.027 0.000 1.810 116 M HN 0.734 nan 8.290 nan 0.000 0.453 117 N N 1.944 120.586 118.700 -0.097 0.000 2.878 117 N HA -0.141 4.596 4.740 -0.006 0.000 0.247 117 N C -1.398 174.048 175.510 -0.107 0.000 1.021 117 N CA 1.011 53.984 53.050 -0.129 0.000 0.873 117 N CB -1.323 37.113 38.487 -0.085 0.000 1.128 117 N HN 0.479 nan 8.380 nan 0.000 0.571 118 V N -0.223 119.650 119.914 -0.068 0.000 2.501 118 V HA 0.813 4.929 4.120 -0.006 0.000 0.277 118 V C -0.192 175.893 176.094 -0.014 0.000 1.004 118 V CA -0.218 62.083 62.300 0.003 0.000 0.862 118 V CB 1.570 33.456 31.823 0.104 0.000 1.035 118 V HN 0.375 nan 8.190 nan 0.000 0.448 119 A N 6.462 129.186 122.820 -0.159 0.000 2.606 119 A HA 1.046 5.362 4.320 -0.006 0.000 0.293 119 A C -3.280 174.150 177.584 -0.256 0.000 1.082 119 A CA -1.424 50.369 52.037 -0.406 0.000 0.685 119 A CB 2.643 21.492 19.000 -0.252 0.000 1.284 119 A HN 0.433 nan 8.150 nan 0.000 0.408 120 P HA 0.552 nan 4.420 nan 0.000 0.282 120 P C -0.357 176.977 177.300 0.055 0.000 1.259 120 P CA -0.104 62.934 63.100 -0.104 0.000 0.826 120 P CB 1.675 33.262 31.700 -0.188 0.000 1.064 121 A N 1.605 124.437 122.820 0.020 0.000 2.293 121 A HA 0.457 4.773 4.320 -0.006 0.000 0.302 121 A C 0.042 177.516 177.584 -0.182 0.000 1.119 121 A CA -0.432 51.437 52.037 -0.280 0.000 0.823 121 A CB 0.016 18.718 19.000 -0.496 0.000 1.097 121 A HN 0.624 nan 8.150 nan 0.000 0.491 122 C N 1.573 120.703 119.300 -0.284 0.000 2.536 122 C HA 0.483 4.940 4.460 -0.006 0.000 0.396 122 C C 0.820 175.851 174.990 0.068 0.000 1.279 122 C CA -0.327 58.593 59.018 -0.163 0.000 2.148 122 C CB -0.863 26.606 27.740 -0.451 0.000 2.584 122 C HN 0.737 nan 8.230 nan 0.000 0.579 123 L N 1.682 122.997 121.223 0.153 0.000 2.472 123 L HA 0.471 4.807 4.340 -0.006 0.000 0.256 123 L C 0.361 177.413 176.870 0.304 0.000 1.111 123 L CA -0.342 54.624 54.840 0.210 0.000 0.800 123 L CB 0.576 42.725 42.059 0.151 0.000 1.286 123 L HN 0.658 nan 8.230 nan 0.000 0.479 124 E N -0.118 120.154 120.200 0.120 0.000 2.212 124 E HA 0.231 4.578 4.350 -0.006 0.000 0.268 124 E C 0.111 176.763 176.600 0.087 0.000 0.902 124 E CA -0.670 55.779 56.400 0.082 0.000 0.779 124 E CB 2.361 32.083 29.700 0.037 0.000 1.172 124 E HN 0.366 nan 8.360 nan 0.000 0.409 125 R N 2.332 122.860 120.500 0.047 0.000 2.132 125 R HA -0.231 4.105 4.340 -0.006 0.000 0.233 125 R C 0.745 177.029 176.300 -0.027 0.000 1.125 125 R CA 2.353 58.456 56.100 0.005 0.000 0.914 125 R CB -0.240 30.058 30.300 -0.002 0.000 0.845 125 R HN 0.603 nan 8.270 nan 0.000 0.431 126 D N -0.629 119.765 120.400 -0.010 0.000 2.092 126 D HA -0.210 4.427 4.640 -0.006 0.000 0.193 126 D C 1.518 177.791 176.300 -0.045 0.000 0.994 126 D CA 1.386 55.366 54.000 -0.034 0.000 0.828 126 D CB -0.756 40.038 40.800 -0.011 0.000 0.963 126 D HN 0.436 nan 8.370 nan 0.000 0.450 127 W N 1.937 123.131 121.300 -0.177 0.000 2.338 127 W HA -0.158 4.498 4.660 -0.006 0.000 0.304 127 W C 2.387 178.723 176.519 -0.304 0.000 1.212 127 W CA 2.455 59.655 57.345 -0.240 0.000 1.264 127 W CB -0.378 28.925 29.460 -0.261 0.000 1.142 127 W HN -0.016 nan 8.180 nan 0.000 0.512 128 A N 0.370 123.017 122.820 -0.288 0.000 1.858 128 A HA -0.244 4.073 4.320 -0.006 0.000 0.216 128 A C 1.838 179.111 177.584 -0.518 0.000 1.190 128 A CA 2.001 53.727 52.037 -0.518 0.000 0.617 128 A CB -0.985 17.885 19.000 -0.217 0.000 0.827 128 A HN 0.480 nan 8.150 nan 0.000 0.443 129 E N 0.389 120.374 120.200 -0.358 0.000 2.153 129 E HA -0.084 4.263 4.350 -0.006 0.000 0.194 129 E C 1.183 177.555 176.600 -0.381 0.000 0.988 129 E CA 1.177 57.368 56.400 -0.349 0.000 0.811 129 E CB -0.139 29.415 29.700 -0.243 0.000 0.746 129 E HN 0.568 nan 8.360 nan 0.000 0.466 130 S N 0.697 116.169 115.700 -0.380 0.000 2.768 130 S HA 0.128 4.595 4.470 -0.006 0.000 0.246 130 S C 0.804 175.131 174.600 -0.454 0.000 1.006 130 S CA -0.024 57.964 58.200 -0.354 0.000 1.075 130 S CB -0.231 62.809 63.200 -0.266 0.000 0.786 130 S HN 0.265 nan 8.310 nan 0.000 0.468 131 M N 0.040 119.251 119.600 -0.649 0.000 2.785 131 M HA -0.271 4.206 4.480 -0.006 0.000 0.151 131 M C 1.287 176.957 176.300 -1.050 0.000 0.687 131 M CA 1.721 56.388 55.300 -1.056 0.000 0.550 131 M CB -2.145 29.945 32.600 -0.850 0.000 2.023 131 M HN 0.635 nan 8.290 nan 0.000 0.337 132 T N -3.612 110.566 114.554 -0.627 0.000 3.105 132 T HA 0.299 4.645 4.350 -0.006 0.000 0.253 132 T C 0.342 174.872 174.700 -0.284 0.000 1.047 132 T CA -0.093 61.750 62.100 -0.427 0.000 0.944 132 T CB 0.397 69.073 68.868 -0.321 0.000 1.016 132 T HN 0.427 nan 8.240 nan 0.000 0.544 133 Q N 1.182 120.823 119.800 -0.264 0.000 2.396 133 Q HA 0.342 4.678 4.340 -0.006 0.000 0.221 133 Q C 1.337 177.378 176.000 0.068 0.000 1.025 133 Q CA -0.260 55.508 55.803 -0.057 0.000 0.946 133 Q CB 0.855 29.605 28.738 0.020 0.000 1.224 133 Q HN 0.189 nan 8.270 nan 0.000 0.539 134 K N -0.344 120.107 120.400 0.085 0.000 2.001 134 K HA -0.039 4.278 4.320 -0.006 0.000 0.208 134 K C 0.649 177.354 176.600 0.176 0.000 1.048 134 K CA 1.616 57.967 56.287 0.107 0.000 0.932 134 K CB -0.210 32.323 32.500 0.055 0.000 0.715 134 K HN 0.771 nan 8.250 nan 0.000 0.437 135 T N -1.926 112.709 114.554 0.135 0.000 2.907 135 T HA 0.656 5.003 4.350 -0.006 0.000 0.290 135 T C 0.022 174.711 174.700 -0.018 0.000 1.066 135 T CA -0.836 61.283 62.100 0.033 0.000 1.012 135 T CB 2.268 71.134 68.868 -0.003 0.000 1.184 135 T HN 0.211 nan 8.240 nan 0.000 0.522 136 G N -0.491 108.178 108.800 -0.217 0.000 2.818 136 G HA2 0.733 4.690 3.960 -0.006 0.000 0.286 136 G HA3 0.733 4.690 3.960 -0.006 0.000 0.286 136 G C -1.617 173.092 174.900 -0.319 0.000 1.364 136 G CA -1.129 43.778 45.100 -0.320 0.000 0.938 136 G HN 0.867 nan 8.290 nan 0.000 0.490 137 I N 0.051 120.393 120.570 -0.380 0.000 2.466 137 I HA 0.483 4.649 4.170 -0.006 0.000 0.289 137 I C -0.571 175.397 176.117 -0.248 0.000 1.026 137 I CA -1.019 60.165 61.300 -0.193 0.000 1.078 137 I CB 2.188 40.200 38.000 0.019 0.000 1.249 137 I HN 0.318 nan 8.210 nan 0.000 0.429 138 V N 5.711 125.548 119.914 -0.128 0.000 2.715 138 V HA 0.867 4.984 4.120 -0.006 0.000 0.310 138 V C -0.440 175.669 176.094 0.025 0.000 1.054 138 V CA 0.020 62.313 62.300 -0.012 0.000 0.928 138 V CB 2.166 34.060 31.823 0.117 0.000 1.007 138 V HN 0.913 nan 8.190 nan 0.000 0.437 139 S N 3.565 119.296 115.700 0.052 0.000 2.596 139 S HA 1.026 5.493 4.470 -0.006 0.000 0.270 139 S C -0.441 174.151 174.600 -0.014 0.000 1.155 139 S CA -0.110 58.088 58.200 -0.003 0.000 0.827 139 S CB 1.685 64.874 63.200 -0.019 0.000 1.130 139 S HN 2.087 nan 8.310 nan 0.000 0.467 140 G N -0.232 108.499 108.800 -0.116 0.000 2.313 140 G HA2 0.435 4.392 3.960 -0.006 0.000 0.296 140 G HA3 0.435 4.392 3.960 -0.006 0.000 0.296 140 G C -1.300 173.452 174.900 -0.248 0.000 1.356 140 G CA -0.801 44.231 45.100 -0.112 0.000 0.833 140 G HN 0.599 nan 8.290 nan 0.000 0.552 141 F N 1.661 121.613 119.950 0.004 0.000 2.639 141 F HA 0.413 4.936 4.527 -0.006 0.000 0.300 141 F C 1.801 177.608 175.800 0.010 0.000 1.109 141 F CA 0.220 58.221 58.000 0.002 0.000 1.335 141 F CB 0.718 39.717 39.000 -0.001 0.000 1.014 141 F HN 0.647 nan 8.300 nan 0.000 0.537 142 G N 0.452 109.330 108.800 0.129 0.000 2.683 142 G HA2 0.221 4.178 3.960 -0.006 0.000 0.260 142 G HA3 0.221 4.178 3.960 -0.006 0.000 0.260 142 G C 0.114 175.053 174.900 0.065 0.000 1.238 142 G CA -0.772 44.386 45.100 0.098 0.000 0.934 142 G HN 0.184 nan 8.290 nan 0.000 0.534 143 R N -1.115 119.419 120.500 0.057 0.000 2.698 143 R HA 0.118 4.454 4.340 -0.006 0.000 0.266 143 R C 1.450 177.738 176.300 -0.020 0.000 1.026 143 R CA 0.760 56.884 56.100 0.039 0.000 1.102 143 R CB 0.143 30.476 30.300 0.055 0.000 0.978 143 R HN 0.631 nan 8.270 nan 0.000 0.436 144 T N -1.920 112.593 114.554 -0.068 0.000 3.065 144 T HA 0.086 4.433 4.350 -0.006 0.000 0.252 144 T C 0.183 174.554 174.700 -0.549 0.000 1.099 144 T CA 0.337 62.278 62.100 -0.266 0.000 1.063 144 T CB -0.057 68.644 68.868 -0.279 0.000 0.948 144 T HN 0.665 nan 8.240 nan 0.000 0.506 148 K N 1.015 121.468 120.400 0.088 0.000 2.358 148 K HA 0.265 4.582 4.320 -0.006 0.000 0.197 148 K C 0.720 177.367 176.600 0.078 0.000 1.025 148 K CA 0.413 56.738 56.287 0.064 0.000 1.104 148 K CB 1.437 33.959 32.500 0.037 0.000 0.855 148 K HN 0.090 nan 8.250 nan 0.000 0.531 149 G N 1.299 110.177 108.800 0.130 0.000 2.653 149 G HA2 0.090 4.046 3.960 -0.006 0.000 0.265 149 G HA3 0.090 4.046 3.960 -0.006 0.000 0.265 149 G C -0.247 174.719 174.900 0.109 0.000 1.237 149 G CA -0.386 44.807 45.100 0.155 0.000 0.946 149 G HN 0.057 nan 8.290 nan 0.000 0.522 150 R N -0.616 119.948 120.500 0.106 0.000 2.596 150 R HA 0.272 4.608 4.340 -0.006 0.000 0.267 150 R C 0.043 176.392 176.300 0.082 0.000 1.026 150 R CA -0.592 55.558 56.100 0.083 0.000 1.087 150 R CB 1.062 31.406 30.300 0.073 0.000 1.132 150 R HN 0.573 nan 8.270 nan 0.000 0.531 151 Q N 0.450 120.299 119.800 0.081 0.000 2.428 151 Q HA -0.020 4.316 4.340 -0.006 0.000 0.276 151 Q C -0.631 175.427 176.000 0.097 0.000 1.059 151 Q CA 0.761 56.620 55.803 0.093 0.000 0.923 151 Q CB 0.713 29.510 28.738 0.098 0.000 1.283 151 Q HN 0.477 nan 8.270 nan 0.000 0.447 152 S N 0.199 115.969 115.700 0.117 0.000 2.562 152 S HA 0.230 4.697 4.470 -0.006 0.000 0.275 152 S C 0.636 175.356 174.600 0.200 0.000 1.281 152 S CA -0.054 58.217 58.200 0.117 0.000 1.045 152 S CB 0.647 63.889 63.200 0.069 0.000 0.962 152 S HN 0.777 nan 8.310 nan 0.000 0.503 153 T N 1.992 116.641 114.554 0.159 0.000 3.081 153 T HA 0.308 4.654 4.350 -0.006 0.000 0.250 153 T C 0.463 175.320 174.700 0.261 0.000 1.100 153 T CA -0.124 62.083 62.100 0.178 0.000 1.038 153 T CB 0.020 68.945 68.868 0.095 0.000 0.962 153 T HN 0.384 nan 8.240 nan 0.000 0.516 154 R N 1.090 121.707 120.500 0.196 0.000 2.589 154 R HA 0.533 4.869 4.340 -0.006 0.000 0.293 154 R C -0.921 175.285 176.300 -0.155 0.000 0.963 154 R CA -1.204 54.955 56.100 0.099 0.000 0.905 154 R CB 1.687 31.998 30.300 0.018 0.000 1.144 154 R HN 0.213 nan 8.270 nan 0.000 0.459 155 L N 2.586 123.559 121.223 -0.417 0.000 2.410 155 L HA 0.210 4.546 4.340 -0.006 0.000 0.273 155 L C -0.305 176.311 176.870 -0.424 0.000 1.144 155 L CA 0.805 55.099 54.840 -0.910 0.000 0.863 155 L CB 0.181 41.758 42.059 -0.803 0.000 1.140 155 L HN 0.427 nan 8.230 nan 0.000 0.463 156 K N 6.374 126.552 120.400 -0.370 0.000 2.295 156 K HA 0.727 5.043 4.320 -0.006 0.000 0.239 156 K C -0.744 175.760 176.600 -0.160 0.000 0.991 156 K CA -0.818 55.348 56.287 -0.202 0.000 0.845 156 K CB 2.174 34.588 32.500 -0.144 0.000 1.197 156 K HN 0.780 nan 8.250 nan 0.000 0.441 157 M N 0.818 120.357 119.600 -0.102 0.000 2.593 157 M HA 0.674 5.151 4.480 -0.006 0.000 0.290 157 M C -2.007 174.269 176.300 -0.040 0.000 1.244 157 M CA -1.141 54.122 55.300 -0.063 0.000 0.857 157 M CB 2.102 34.669 32.600 -0.054 0.000 1.738 157 M HN 0.548 nan 8.290 nan 0.000 0.461 158 L N 1.069 122.278 121.223 -0.024 0.000 2.513 158 L HA 0.515 4.852 4.340 -0.006 0.000 0.261 158 L C -1.466 175.391 176.870 -0.022 0.000 0.945 158 L CA 0.026 54.856 54.840 -0.017 0.000 0.848 158 L CB 2.647 44.700 42.059 -0.010 0.000 1.334 158 L HN 0.941 nan 8.230 nan 0.000 0.407 159 E N 3.205 123.395 120.200 -0.015 0.000 2.180 159 E HA 0.462 4.809 4.350 -0.006 0.000 0.283 159 E C -0.997 175.584 176.600 -0.031 0.000 1.061 159 E CA -0.338 56.046 56.400 -0.026 0.000 0.861 159 E CB 1.066 30.764 29.700 -0.004 0.000 1.056 159 E HN 0.522 nan 8.360 nan 0.000 0.407 160 V N 2.531 122.402 119.914 -0.071 0.000 2.378 160 V HA 0.474 4.590 4.120 -0.006 0.000 0.288 160 V C -2.559 173.481 176.094 -0.090 0.000 1.016 160 V CA -2.896 59.375 62.300 -0.048 0.000 0.840 160 V CB 1.093 32.904 31.823 -0.020 0.000 0.994 160 V HN 0.471 nan 8.190 nan 0.000 0.431 161 P HA 0.225 nan 4.420 nan 0.000 0.269 161 P C -0.858 176.430 177.300 -0.020 0.000 1.209 161 P CA 0.149 63.246 63.100 -0.004 0.000 0.776 161 P CB 0.192 31.916 31.700 0.041 0.000 0.876 162 Y N 0.502 120.815 120.300 0.020 0.000 2.411 162 Y HA 0.219 4.765 4.550 -0.006 0.000 0.333 162 Y C 0.760 176.634 175.900 -0.044 0.000 1.186 162 Y CA 0.444 58.550 58.100 0.009 0.000 1.381 162 Y CB 0.464 38.898 38.460 -0.044 0.000 1.273 162 Y HN 0.043 nan 8.280 nan 0.000 0.546 163 V N 3.072 123.036 119.914 0.083 0.000 2.513 163 V HA 0.099 4.215 4.120 -0.006 0.000 0.299 163 V C -0.515 175.514 176.094 -0.108 0.000 1.035 163 V CA -1.356 60.866 62.300 -0.130 0.000 0.889 163 V CB 1.736 33.280 31.823 -0.464 0.000 0.988 163 V HN 0.737 nan 8.190 nan 0.000 0.440 164 D N 2.984 123.307 120.400 -0.127 0.000 2.520 164 D HA -0.045 4.591 4.640 -0.006 0.000 0.243 164 D C 1.384 177.628 176.300 -0.093 0.000 1.160 164 D CA 0.456 54.401 54.000 -0.091 0.000 0.877 164 D CB 0.591 41.345 40.800 -0.077 0.000 1.150 164 D HN 0.520 nan 8.370 nan 0.000 0.494 165 R N 3.673 124.140 120.500 -0.055 0.000 2.119 165 R HA -0.271 4.066 4.340 -0.006 0.000 0.246 165 R C 1.896 178.179 176.300 -0.027 0.000 1.146 165 R CA 1.976 58.057 56.100 -0.033 0.000 0.962 165 R CB -0.217 30.069 30.300 -0.024 0.000 0.863 165 R HN 0.692 nan 8.270 nan 0.000 0.442 166 N N -0.563 118.120 118.700 -0.028 0.000 2.080 166 N HA -0.127 4.609 4.740 -0.006 0.000 0.189 166 N C 1.375 176.882 175.510 -0.005 0.000 1.036 166 N CA 1.783 54.826 53.050 -0.012 0.000 0.846 166 N CB -0.034 38.446 38.487 -0.012 0.000 1.015 166 N HN 0.169 nan 8.380 nan 0.000 0.423 167 S N 0.312 115.999 115.700 -0.022 0.000 2.402 167 S HA -0.161 4.305 4.470 -0.006 0.000 0.233 167 S C 2.256 176.874 174.600 0.030 0.000 1.030 167 S CA 1.045 59.246 58.200 0.001 0.000 1.003 167 S CB -0.703 62.477 63.200 -0.033 0.000 0.813 167 S HN 0.571 nan 8.310 nan 0.000 0.477 168 c N 1.874 120.447 118.600 -0.045 0.000 2.486 168 c HA 0.098 4.664 4.570 -0.006 0.000 0.279 168 c C 2.517 176.657 174.090 0.084 0.000 1.302 168 c CA 0.578 56.914 56.329 0.011 0.000 1.720 168 c CB -1.015 41.441 42.510 -0.089 0.000 2.030 168 c HN 0.518 nan 8.230 nan 0.000 0.490 169 K N 0.288 120.718 120.400 0.050 0.000 2.103 169 K HA -0.098 4.218 4.320 -0.006 0.000 0.207 169 K C 1.894 178.533 176.600 0.066 0.000 1.048 169 K CA 1.440 57.765 56.287 0.063 0.000 0.930 169 K CB -0.225 32.301 32.500 0.043 0.000 0.716 169 K HN 0.545 nan 8.250 nan 0.000 0.444 170 L N 0.611 121.870 121.223 0.059 0.000 2.056 170 L HA -0.173 4.164 4.340 -0.006 0.000 0.207 170 L C 2.530 179.439 176.870 0.064 0.000 1.078 170 L CA 1.426 56.297 54.840 0.053 0.000 0.749 170 L CB -0.569 41.518 42.059 0.048 0.000 0.901 170 L HN 0.276 nan 8.230 nan 0.000 0.433 171 S N -1.722 114.044 115.700 0.111 0.000 2.453 171 S HA -0.069 4.398 4.470 -0.006 0.000 0.231 171 S C 1.190 175.838 174.600 0.080 0.000 1.005 171 S CA 0.285 58.552 58.200 0.112 0.000 0.949 171 S CB -0.199 63.140 63.200 0.231 0.000 0.774 171 S HN 0.302 nan 8.310 nan 0.000 0.510 172 S N 0.660 116.423 115.700 0.104 0.000 2.554 172 S HA 0.428 4.894 4.470 -0.006 0.000 0.278 172 S C 0.742 175.353 174.600 0.018 0.000 1.242 172 S CA -0.561 57.712 58.200 0.122 0.000 1.051 172 S CB 1.187 64.526 63.200 0.230 0.000 0.986 172 S HN 0.350 nan 8.310 nan 0.000 0.502 173 S N 3.360 118.989 115.700 -0.118 0.000 2.562 173 S HA 0.257 4.723 4.470 -0.006 0.000 0.221 173 S C -0.414 173.772 174.600 -0.689 0.000 0.975 173 S CA 0.141 58.070 58.200 -0.453 0.000 0.918 173 S CB -0.349 62.433 63.200 -0.697 0.000 0.772 173 S HN 0.644 nan 8.310 nan 0.000 0.531 174 F N 0.121 120.130 119.950 0.099 0.000 2.611 174 F HA 0.510 5.033 4.527 -0.007 0.000 0.324 174 F C 0.013 175.893 175.800 0.132 0.000 1.061 174 F CA -1.777 56.256 58.000 0.056 0.000 0.954 174 F CB 0.675 39.618 39.000 -0.096 0.000 1.301 174 F HN -0.116 nan 8.300 nan 0.000 0.482 175 I N 3.573 124.318 120.570 0.293 0.000 2.618 175 I HA 0.111 4.277 4.170 -0.006 0.000 0.284 175 I C -0.832 175.458 176.117 0.288 0.000 1.146 175 I CA -0.026 61.405 61.300 0.218 0.000 1.425 175 I CB 0.127 38.215 38.000 0.147 0.000 1.383 175 I HN 0.240 nan 8.210 nan 0.000 0.562 176 I N 7.820 128.525 120.570 0.224 0.000 2.330 176 I HA 0.151 4.318 4.170 -0.006 0.000 0.286 176 I C 0.828 177.022 176.117 0.129 0.000 1.025 176 I CA -0.269 61.152 61.300 0.203 0.000 1.197 176 I CB 0.496 38.573 38.000 0.128 0.000 1.358 176 I HN 0.580 nan 8.210 nan 0.000 0.467 177 T N 3.113 117.743 114.554 0.127 0.000 2.770 177 T HA 0.106 4.453 4.350 -0.006 0.000 0.281 177 T C 1.173 175.885 174.700 0.021 0.000 0.981 177 T CA -0.419 61.719 62.100 0.063 0.000 0.955 177 T CB 0.970 69.865 68.868 0.045 0.000 1.060 177 T HN 0.617 nan 8.240 nan 0.000 0.531 178 Q N 0.633 120.417 119.800 -0.026 0.000 2.515 178 Q HA -0.052 4.284 4.340 -0.006 0.000 0.212 178 Q C 0.344 176.285 176.000 -0.098 0.000 0.970 178 Q CA 0.951 56.721 55.803 -0.056 0.000 0.941 178 Q CB -0.394 28.301 28.738 -0.071 0.000 0.998 178 Q HN 0.657 nan 8.270 nan 0.000 0.518 179 N N 0.278 118.909 118.700 -0.114 0.000 2.235 179 N HA 0.257 4.994 4.740 -0.006 0.000 0.209 179 N C -0.101 175.456 175.510 0.079 0.000 1.122 179 N CA 0.253 53.245 53.050 -0.096 0.000 0.845 179 N CB 0.439 38.778 38.487 -0.247 0.000 1.004 179 N HN 0.352 nan 8.380 nan 0.000 0.499 180 M N -0.147 119.502 119.600 0.082 0.000 2.691 180 M HA 0.551 5.027 4.480 -0.006 0.000 0.293 180 M C -1.142 175.261 176.300 0.172 0.000 1.259 180 M CA -1.102 54.254 55.300 0.093 0.000 0.827 180 M CB 2.537 35.156 32.600 0.032 0.000 1.753 180 M HN -0.069 nan 8.290 nan 0.000 0.465 181 F N -1.231 118.709 119.950 -0.017 0.000 2.686 181 F HA 0.864 5.388 4.527 -0.005 0.000 0.311 181 F C -1.850 173.944 175.800 -0.010 0.000 1.128 181 F CA -1.273 56.713 58.000 -0.023 0.000 0.946 181 F CB 0.892 39.880 39.000 -0.020 0.000 1.336 181 F HN 0.663 nan 8.300 nan 0.000 0.457 182 c N 1.785 120.474 118.600 0.149 0.000 2.529 182 c HA 1.049 5.615 4.570 -0.006 0.000 0.329 182 c C -0.042 174.128 174.090 0.134 0.000 1.194 182 c CA -0.250 56.087 56.329 0.013 0.000 1.779 182 c CB 0.718 43.182 42.510 -0.077 0.000 2.322 182 c HN 1.228 nan 8.230 nan 0.000 0.500 183 A N 0.885 123.779 122.820 0.123 0.000 2.605 183 A HA 0.982 5.298 4.320 -0.006 0.000 0.294 183 A C -0.211 177.492 177.584 0.197 0.000 1.062 183 A CA 0.387 52.487 52.037 0.104 0.000 0.682 183 A CB 1.054 20.037 19.000 -0.029 0.000 1.278 183 A HN 2.522 nan 8.150 nan 0.000 0.410 184 G N -0.352 108.544 108.800 0.160 0.000 2.233 184 G HA2 0.384 4.340 3.960 -0.006 0.000 0.162 184 G HA3 0.384 4.340 3.960 -0.006 0.000 0.162 184 G C 1.136 176.171 174.900 0.224 0.000 1.327 184 G CA 0.898 46.115 45.100 0.195 0.000 1.187 184 G HN 2.286 nan 8.290 nan 0.000 0.479 185 T N -0.408 114.128 114.554 -0.030 0.000 2.812 185 T HA -0.276 4.070 4.350 -0.006 0.000 0.261 185 T C 1.247 175.941 174.700 -0.011 0.000 1.031 185 T CA 2.444 64.528 62.100 -0.028 0.000 1.158 185 T CB -0.501 68.360 68.868 -0.011 0.000 0.836 185 T HN 0.728 nan 8.240 nan 0.000 0.488 186 K N 1.403 121.807 120.400 0.007 0.000 2.527 186 K HA -0.038 4.278 4.320 -0.006 0.000 0.278 186 K C 0.233 176.838 176.600 0.010 0.000 0.981 186 K CA -0.001 56.294 56.287 0.014 0.000 1.009 186 K CB 0.291 32.806 32.500 0.024 0.000 0.895 186 K HN 0.210 nan 8.250 nan 0.000 0.493 187 Q N 3.774 123.583 119.800 0.014 0.000 3.254 187 Q HA 0.082 4.418 4.340 -0.006 0.000 0.315 187 Q C -1.003 175.005 176.000 0.013 0.000 1.405 187 Q CA 0.635 56.448 55.803 0.018 0.000 0.966 187 Q CB -0.014 28.743 28.738 0.032 0.000 1.706 187 Q HN 0.474 nan 8.270 nan 0.000 0.525 188 E N 0.736 120.942 120.200 0.011 0.000 2.290 188 E HA 0.461 4.808 4.350 -0.006 0.000 0.274 188 E C -1.378 175.232 176.600 0.016 0.000 0.889 188 E CA -0.459 55.945 56.400 0.008 0.000 0.760 188 E CB 1.798 31.506 29.700 0.012 0.000 1.206 188 E HN 0.107 nan 8.360 nan 0.000 0.419 189 D N 0.626 121.033 120.400 0.011 0.000 2.926 189 D HA 0.381 5.017 4.640 -0.006 0.000 0.282 189 D C -1.470 174.839 176.300 0.015 0.000 1.201 189 D CA -0.265 53.750 54.000 0.025 0.000 0.735 189 D CB 0.950 41.755 40.800 0.009 0.000 1.257 189 D HN 0.443 nan 8.370 nan 0.000 0.428 190 A N -0.148 122.686 122.820 0.023 0.000 2.251 190 A HA 0.780 5.096 4.320 -0.006 0.000 0.278 190 A C 0.229 177.807 177.584 -0.010 0.000 1.206 190 A CA 0.237 52.281 52.037 0.012 0.000 0.822 190 A CB 0.442 19.447 19.000 0.008 0.000 1.187 190 A HN 0.886 nan 8.150 nan 0.000 0.504 191 c N -2.738 115.862 118.600 -0.000 0.000 3.266 191 c HA 0.460 5.027 4.570 -0.006 0.000 0.369 191 c C -0.590 173.522 174.090 0.037 0.000 1.580 191 c CA -0.513 55.822 56.329 0.011 0.000 1.165 191 c CB 0.429 42.947 42.510 0.013 0.000 1.835 191 c HN 1.026 nan 8.230 nan 0.000 0.433 192 Q N 0.339 120.171 119.800 0.053 0.000 2.286 192 Q HA 0.396 4.733 4.340 -0.006 0.000 0.290 192 Q C 1.083 177.140 176.000 0.095 0.000 1.049 192 Q CA 1.883 57.735 55.803 0.082 0.000 0.923 192 Q CB 0.366 29.154 28.738 0.082 0.000 1.183 192 Q HN 1.638 nan 8.270 nan 0.000 0.383 193 G N 3.659 112.531 108.800 0.120 0.000 2.259 193 G HA2 -0.201 3.756 3.960 -0.006 0.000 0.217 193 G HA3 -0.201 3.756 3.960 -0.006 0.000 0.217 193 G C 0.392 175.358 174.900 0.110 0.000 1.001 193 G CA 0.195 45.370 45.100 0.125 0.000 0.627 193 G HN 0.730 nan 8.290 nan 0.000 0.501 194 D N 1.150 121.606 120.400 0.093 0.000 2.348 194 D HA 0.203 4.839 4.640 -0.006 0.000 0.211 194 D C 1.323 177.671 176.300 0.080 0.000 0.998 194 D CA 0.683 54.732 54.000 0.081 0.000 0.873 194 D CB 0.173 41.008 40.800 0.059 0.000 0.925 194 D HN 0.368 nan 8.370 nan 0.000 0.524 195 S N -0.493 115.264 115.700 0.095 0.000 2.558 195 S HA 0.291 4.758 4.470 -0.006 0.000 0.291 195 S C 1.592 176.203 174.600 0.020 0.000 1.306 195 S CA 0.741 59.003 58.200 0.103 0.000 1.056 195 S CB 1.026 64.367 63.200 0.234 0.000 0.836 195 S HN 0.460 nan 8.310 nan 0.000 0.504 196 G N 1.942 110.747 108.800 0.009 0.000 2.267 196 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.257 196 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.257 196 G C 0.495 175.431 174.900 0.059 0.000 0.998 196 G CA 0.069 45.161 45.100 -0.014 0.000 0.620 196 G HN 1.143 nan 8.290 nan 0.000 0.529 197 G N 0.771 109.623 108.800 0.086 0.000 2.684 197 G HA2 0.528 4.485 3.960 -0.006 0.000 0.255 197 G HA3 0.528 4.485 3.960 -0.006 0.000 0.255 197 G C -2.046 172.958 174.900 0.172 0.000 1.219 197 G CA -0.100 45.074 45.100 0.124 0.000 0.901 197 G HN 0.362 nan 8.290 nan 0.000 0.548 198 P HA 0.165 nan 4.420 nan 0.000 0.285 198 P C -0.866 176.556 177.300 0.204 0.000 1.259 198 P CA -0.137 63.083 63.100 0.199 0.000 0.794 198 P CB 1.116 32.947 31.700 0.218 0.000 0.940 199 H N 3.429 122.572 119.070 0.120 0.000 2.646 199 H HA 0.478 5.030 4.556 -0.006 0.000 0.328 199 H C -1.245 174.105 175.328 0.038 0.000 0.998 199 H CA -0.700 55.371 56.048 0.039 0.000 1.225 199 H CB 1.105 30.834 29.762 -0.054 0.000 1.457 199 H HN 0.217 nan 8.280 nan 0.000 0.505 200 V N 2.597 122.401 119.914 -0.183 0.000 3.001 200 V HA 0.712 4.829 4.120 -0.006 0.000 0.314 200 V C -0.374 175.710 176.094 -0.017 0.000 1.099 200 V CA -0.788 61.498 62.300 -0.022 0.000 0.989 200 V CB 1.919 33.687 31.823 -0.093 0.000 1.040 200 V HN 0.723 nan 8.190 nan 0.000 0.434 201 T N 2.590 117.213 114.554 0.115 0.000 2.841 201 T HA 0.550 4.896 4.350 -0.006 0.000 0.283 201 T C -0.469 174.284 174.700 0.088 0.000 1.000 201 T CA -0.503 61.665 62.100 0.114 0.000 0.977 201 T CB 1.562 70.529 68.868 0.165 0.000 0.979 201 T HN 0.966 nan 8.240 nan 0.000 0.446 202 R N 2.530 122.986 120.500 -0.074 0.000 2.297 202 R HA 0.545 4.881 4.340 -0.006 0.000 0.308 202 R C -1.617 174.692 176.300 0.015 0.000 1.029 202 R CA -0.510 55.385 56.100 -0.341 0.000 0.929 202 R CB 0.456 30.337 30.300 -0.698 0.000 1.046 202 R HN 0.588 nan 8.270 nan 0.000 0.461 203 F N 4.911 124.846 119.950 -0.024 0.000 2.659 203 F HA 0.271 4.794 4.527 -0.006 0.000 0.342 203 F C -0.560 175.306 175.800 0.111 0.000 1.168 203 F CA -0.636 57.420 58.000 0.093 0.000 1.003 203 F CB 0.873 40.016 39.000 0.238 0.000 1.267 203 F HN 0.773 nan 8.300 nan 0.000 0.463 204 K N 5.033 125.139 120.400 -0.490 0.000 3.096 204 K HA -0.229 4.087 4.320 -0.006 0.000 0.266 204 K C -0.362 176.162 176.600 -0.125 0.000 1.043 204 K CA 1.114 57.192 56.287 -0.348 0.000 0.758 204 K CB -0.978 31.272 32.500 -0.417 0.000 1.260 204 K HN 0.892 nan 8.250 nan 0.000 0.481 205 D N -1.946 118.381 120.400 -0.121 0.000 3.090 205 D HA -0.124 4.513 4.640 -0.006 0.000 0.215 205 D C -0.549 175.757 176.300 0.010 0.000 1.140 205 D CA 1.950 55.923 54.000 -0.045 0.000 0.937 205 D CB -0.997 39.809 40.800 0.010 0.000 1.108 205 D HN 0.430 nan 8.370 nan 0.000 0.420 206 T N 0.367 114.894 114.554 -0.045 0.000 2.848 206 T HA 0.503 4.850 4.350 -0.006 0.000 0.285 206 T C -0.440 174.151 174.700 -0.182 0.000 0.995 206 T CA -0.495 61.586 62.100 -0.031 0.000 0.970 206 T CB 1.370 70.222 68.868 -0.027 0.000 0.976 206 T HN -0.118 nan 8.240 nan 0.000 0.441 207 Y N 1.847 121.969 120.300 -0.296 0.000 2.330 207 Y HA 0.627 5.173 4.550 -0.006 0.000 0.336 207 Y C -0.325 175.216 175.900 -0.599 0.000 1.036 207 Y CA -1.235 56.652 58.100 -0.355 0.000 1.125 207 Y CB 0.759 38.880 38.460 -0.564 0.000 1.194 207 Y HN 0.542 nan 8.280 nan 0.000 0.469 208 F N 1.187 121.117 119.950 -0.033 0.000 2.508 208 F HA 0.533 5.057 4.527 -0.006 0.000 0.325 208 F C -0.321 175.458 175.800 -0.035 0.000 1.090 208 F CA -1.441 56.548 58.000 -0.018 0.000 0.945 208 F CB 1.285 40.343 39.000 0.095 0.000 1.156 208 F HN 0.046 nan 8.300 nan 0.000 0.463 209 V N 1.847 121.846 119.914 0.141 0.000 2.529 209 V HA 0.102 4.219 4.120 -0.006 0.000 0.292 209 V C 0.625 176.838 176.094 0.199 0.000 1.028 209 V CA 0.641 63.016 62.300 0.126 0.000 1.074 209 V CB 0.490 32.383 31.823 0.118 0.000 0.958 209 V HN 1.050 nan 8.190 nan 0.000 0.481 210 T N 0.360 115.064 114.554 0.251 0.000 2.986 210 T HA 0.488 4.834 4.350 -0.006 0.000 0.264 210 T C 0.551 175.395 174.700 0.241 0.000 0.964 210 T CA 0.381 62.606 62.100 0.209 0.000 0.895 210 T CB 0.794 69.789 68.868 0.211 0.000 1.163 210 T HN 1.026 nan 8.240 nan 0.000 0.517 211 G N 0.563 109.574 108.800 0.351 0.000 2.608 211 G HA2 0.640 4.597 3.960 -0.006 0.000 0.291 211 G HA3 0.640 4.597 3.960 -0.006 0.000 0.291 211 G C -2.153 172.952 174.900 0.342 0.000 1.425 211 G CA -0.950 44.380 45.100 0.383 0.000 0.787 211 G HN 0.298 nan 8.290 nan 0.000 0.484 212 I N 0.971 121.722 120.570 0.303 0.000 2.439 212 I HA 0.257 4.424 4.170 -0.006 0.000 0.285 212 I C 0.157 176.412 176.117 0.230 0.000 1.021 212 I CA -1.016 60.427 61.300 0.239 0.000 1.091 212 I CB 2.149 40.237 38.000 0.146 0.000 1.242 212 I HN 0.193 nan 8.210 nan 0.000 0.439 213 V N 5.436 125.494 119.914 0.240 0.000 2.555 213 V HA -0.095 4.021 4.120 -0.006 0.000 0.299 213 V C 0.931 177.012 176.094 -0.023 0.000 1.012 213 V CA 0.893 63.210 62.300 0.028 0.000 1.180 213 V CB 0.617 32.484 31.823 0.074 0.000 0.887 213 V HN 0.962 nan 8.190 nan 0.000 0.476 214 S N 5.031 120.611 115.700 -0.199 0.000 2.998 214 S HA 0.386 4.853 4.470 -0.006 0.000 0.208 214 S C 0.034 174.661 174.600 0.044 0.000 0.876 214 S CA 0.164 58.389 58.200 0.042 0.000 0.836 214 S CB 0.489 63.699 63.200 0.017 0.000 0.817 214 S HN 0.901 nan 8.310 nan 0.000 0.631 215 W N -0.367 120.691 121.300 -0.403 0.000 2.874 215 W HA 0.623 5.284 4.660 0.002 0.000 0.403 215 W C -0.611 175.676 176.519 -0.386 0.000 1.144 215 W CA -0.500 56.552 57.345 -0.488 0.000 1.175 215 W CB 0.333 29.225 29.460 -0.947 0.000 1.483 215 W HN 0.542 nan 8.180 nan 0.000 0.591 216 G N 0.130 109.010 108.800 0.133 0.000 2.523 216 G HA2 0.414 4.370 3.960 -0.006 0.000 0.291 216 G HA3 0.414 4.370 3.960 -0.006 0.000 0.291 216 G C -2.191 172.867 174.900 0.262 0.000 1.450 216 G CA -0.952 44.182 45.100 0.056 0.000 0.790 216 G HN 0.402 nan 8.290 nan 0.000 0.496 217 E N 0.551 120.885 120.200 0.223 0.000 1.993 217 E HA 0.486 4.833 4.350 -0.006 0.000 0.271 217 E C 0.720 177.378 176.600 0.097 0.000 1.008 217 E CA 0.638 57.163 56.400 0.209 0.000 0.814 217 E CB 0.942 30.799 29.700 0.261 0.000 1.098 217 E HN 1.431 nan 8.360 nan 0.000 0.407 221 A N 1.886 124.697 122.820 -0.014 0.000 2.861 221 A HA -0.242 4.075 4.320 -0.006 0.000 0.261 221 A C 1.291 178.856 177.584 -0.032 0.000 1.351 221 A CA 2.026 54.052 52.037 -0.019 0.000 0.904 221 A CB -1.393 17.608 19.000 0.002 0.000 1.076 221 A HN 0.931 nan 8.150 nan 0.000 0.729 222 R N -0.942 119.534 120.500 -0.041 0.000 0.604 222 R HA 0.272 4.608 4.340 -0.006 0.000 0.044 222 R C 2.010 178.255 176.300 -0.091 0.000 0.427 222 R CA 0.602 56.674 56.100 -0.047 0.000 2.173 222 R CB -0.707 29.573 30.300 -0.035 0.000 0.474 222 R HN 1.419 nan 8.270 nan 0.000 0.809 223 G N 1.454 110.133 108.800 -0.202 0.000 2.357 223 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.312 223 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.312 223 G C -0.159 174.529 174.900 -0.355 0.000 0.999 223 G CA 1.302 46.264 45.100 -0.230 0.000 0.715 223 G HN 0.225 nan 8.290 nan 0.000 0.526 224 K N -1.004 119.123 120.400 -0.455 0.000 2.375 224 K HA 0.609 4.925 4.320 -0.006 0.000 0.249 224 K C -0.981 175.252 176.600 -0.612 0.000 0.942 224 K CA -0.761 55.286 56.287 -0.400 0.000 0.806 224 K CB 1.875 34.282 32.500 -0.154 0.000 1.227 224 K HN 0.120 nan 8.250 nan 0.000 0.430 225 Y N -0.928 119.341 120.300 -0.051 0.000 2.650 225 Y HA 0.503 5.049 4.550 -0.006 0.000 0.331 225 Y C 1.011 176.812 175.900 -0.164 0.000 1.082 225 Y CA -0.937 57.118 58.100 -0.075 0.000 1.171 225 Y CB 1.336 39.760 38.460 -0.062 0.000 1.326 225 Y HN 0.694 nan 8.280 nan 0.000 0.513 226 G N 1.458 110.280 108.800 0.035 0.000 2.356 226 G HA2 0.536 4.492 3.960 -0.006 0.000 0.298 226 G HA3 0.536 4.492 3.960 -0.006 0.000 0.298 226 G C -0.967 173.674 174.900 -0.432 0.000 1.145 226 G CA -0.443 44.526 45.100 -0.219 0.000 0.850 226 G HN 0.339 nan 8.290 nan 0.000 0.487 227 I N 1.895 121.945 120.570 -0.866 0.000 2.354 227 I HA 0.362 4.529 4.170 -0.006 0.000 0.292 227 I C -0.886 174.583 176.117 -1.080 0.000 0.989 227 I CA -1.015 59.682 61.300 -1.005 0.000 1.188 227 I CB 0.998 37.989 38.000 -1.681 0.000 1.342 227 I HN 0.355 nan 8.210 nan 0.000 0.457 228 Y N 2.669 122.470 120.300 -0.832 0.000 2.524 228 Y HA 0.383 4.931 4.550 -0.005 0.000 0.344 228 Y C 0.881 176.469 175.900 -0.521 0.000 1.012 228 Y CA -0.903 56.748 58.100 -0.748 0.000 1.068 228 Y CB 1.513 39.264 38.460 -1.183 0.000 1.249 228 Y HN 0.422 nan 8.280 nan 0.000 0.468 229 T N 2.448 116.991 114.554 -0.017 0.000 2.901 229 T HA 0.060 4.406 4.350 -0.006 0.000 0.301 229 T C 0.061 174.949 174.700 0.313 0.000 1.012 229 T CA -0.524 61.654 62.100 0.129 0.000 1.135 229 T CB 0.200 69.137 68.868 0.115 0.000 0.936 229 T HN 0.359 nan 8.240 nan 0.000 0.539 230 K N 3.785 124.417 120.400 0.388 0.000 2.171 230 K HA 0.173 4.490 4.320 -0.006 0.000 0.274 230 K C 1.051 177.864 176.600 0.355 0.000 1.110 230 K CA -0.292 56.248 56.287 0.421 0.000 0.952 230 K CB -0.019 32.625 32.500 0.240 0.000 1.309 230 K HN 0.389 nan 8.250 nan 0.000 0.414 231 V N 2.641 122.757 119.914 0.337 0.000 2.332 231 V HA -0.289 3.827 4.120 -0.006 0.000 0.248 231 V C 2.223 178.458 176.094 0.234 0.000 1.055 231 V CA 2.454 64.945 62.300 0.319 0.000 1.038 231 V CB -0.667 31.309 31.823 0.254 0.000 0.651 231 V HN 0.893 nan 8.190 nan 0.000 0.450 232 T N -0.950 113.665 114.554 0.103 0.000 2.897 232 T HA -0.145 4.201 4.350 -0.006 0.000 0.271 232 T C 1.659 176.352 174.700 -0.012 0.000 1.084 232 T CA 1.336 63.452 62.100 0.027 0.000 1.123 232 T CB -0.421 68.407 68.868 -0.067 0.000 0.865 232 T HN 0.514 nan 8.240 nan 0.000 0.496 233 A N -0.116 122.661 122.820 -0.071 0.000 2.218 233 A HA 0.479 4.795 4.320 -0.006 0.000 0.209 233 A C 1.125 178.412 177.584 -0.495 0.000 1.168 233 A CA -0.018 51.825 52.037 -0.324 0.000 0.804 233 A CB -0.457 18.232 19.000 -0.517 0.000 0.834 233 A HN 0.540 nan 8.150 nan 0.000 0.482 234 F N -1.140 118.876 119.950 0.111 0.000 2.735 234 F HA 0.325 4.848 4.527 -0.006 0.000 0.308 234 F C 1.201 177.170 175.800 0.282 0.000 1.112 234 F CA -0.361 57.765 58.000 0.210 0.000 1.235 234 F CB 0.024 39.127 39.000 0.171 0.000 1.027 234 F HN 0.034 nan 8.300 nan 0.000 0.528 235 L N -0.163 121.240 121.223 0.300 0.000 2.083 235 L HA -0.198 4.139 4.340 -0.006 0.000 0.209 235 L C 2.501 179.506 176.870 0.225 0.000 1.083 235 L CA 1.299 56.284 54.840 0.242 0.000 0.752 235 L CB -0.390 41.760 42.059 0.153 0.000 0.899 235 L HN 0.045 nan 8.230 nan 0.000 0.433 236 K N -0.864 119.667 120.400 0.217 0.000 2.155 236 K HA -0.198 4.118 4.320 -0.006 0.000 0.203 236 K C 1.894 178.628 176.600 0.222 0.000 1.052 236 K CA 1.285 57.677 56.287 0.175 0.000 0.948 236 K CB -0.279 32.309 32.500 0.147 0.000 0.728 236 K HN 0.382 nan 8.250 nan 0.000 0.448 237 W N 1.770 123.173 121.300 0.171 0.000 2.381 237 W HA -0.100 4.556 4.660 -0.005 0.000 0.301 237 W C 1.709 178.299 176.519 0.117 0.000 1.205 237 W CA 1.134 58.589 57.345 0.185 0.000 1.285 237 W CB -0.220 29.465 29.460 0.375 0.000 1.133 237 W HN -0.110 nan 8.180 nan 0.000 0.521 238 I N 0.580 121.394 120.570 0.407 0.000 2.226 238 I HA -0.324 3.843 4.170 -0.006 0.000 0.245 238 I C 1.866 177.932 176.117 -0.086 0.000 1.100 238 I CA 2.058 63.455 61.300 0.162 0.000 1.374 238 I CB -0.658 37.508 38.000 0.277 0.000 1.057 238 I HN -0.089 nan 8.210 nan 0.000 0.413 239 D N 0.352 120.744 120.400 -0.014 0.000 2.144 239 D HA -0.147 4.490 4.640 -0.006 0.000 0.199 239 D C 2.374 178.590 176.300 -0.139 0.000 0.984 239 D CA 1.062 55.026 54.000 -0.060 0.000 0.834 239 D CB 0.051 40.853 40.800 0.004 0.000 0.955 239 D HN 0.182 nan 8.370 nan 0.000 0.465 240 R N -0.159 120.238 120.500 -0.173 0.000 2.090 240 R HA 0.030 4.367 4.340 -0.006 0.000 0.228 240 R C 2.252 178.359 176.300 -0.321 0.000 1.110 240 R CA 0.939 56.911 56.100 -0.213 0.000 0.973 240 R CB -0.101 30.077 30.300 -0.204 0.000 0.869 240 R HN 0.050 nan 8.270 nan 0.000 0.440 241 S N 1.021 116.417 115.700 -0.506 0.000 2.399 241 S HA -0.047 4.419 4.470 -0.006 0.000 0.231 241 S C 1.619 175.921 174.600 -0.496 0.000 1.022 241 S CA 1.080 58.950 58.200 -0.551 0.000 0.983 241 S CB 0.011 62.716 63.200 -0.824 0.000 0.803 241 S HN 0.269 nan 8.310 nan 0.000 0.480 242 M N 0.682 119.933 119.600 -0.583 0.000 2.639 242 M HA 0.130 4.606 4.480 -0.006 0.000 0.220 242 M C 0.204 176.320 176.300 -0.307 0.000 1.155 242 M CA 0.741 55.516 55.300 -0.876 0.000 1.003 242 M CB -0.086 32.102 32.600 -0.687 0.000 1.725 242 M HN -0.008 nan 8.290 nan 0.000 0.489 243 K N 0.681 120.971 120.400 -0.183 0.000 3.209 243 K HA 0.221 4.538 4.320 -0.006 0.000 0.202 243 K C -0.892 175.675 176.600 -0.055 0.000 1.109 243 K CA -0.051 56.197 56.287 -0.065 0.000 0.968 243 K CB 0.976 33.435 32.500 -0.067 0.000 0.732 243 K HN 0.175 nan 8.250 nan 0.000 0.450 244 T N 0.000 114.537 114.554 -0.028 0.000 3.816 244 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 244 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 244 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658