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 1iqh_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 V N 4.295 124.233 119.914 0.041 0.000 2.409 17 V HA 0.879 4.992 4.120 -0.013 0.000 0.291 17 V C 0.753 176.872 176.094 0.041 0.000 1.020 17 V CA 0.488 62.815 62.300 0.045 0.000 0.848 17 V CB 0.704 32.540 31.823 0.021 0.000 0.990 17 V HN 1.207 nan 8.190 nan 0.000 0.430 18 G N 3.810 112.637 108.800 0.046 0.000 2.525 18 G HA2 0.344 4.296 3.960 -0.013 0.000 0.248 18 G HA3 0.344 4.296 3.960 -0.013 0.000 0.248 18 G C 0.550 175.464 174.900 0.024 0.000 1.238 18 G CA -0.181 44.940 45.100 0.035 0.000 0.926 18 G HN 2.531 nan 8.290 nan 0.000 0.574 19 G N -2.184 106.627 108.800 0.018 0.000 2.860 19 G HA2 0.322 4.274 3.960 -0.013 0.000 0.553 19 G HA3 0.322 4.274 3.960 -0.013 0.000 0.553 19 G C -0.029 174.872 174.900 0.002 0.000 1.439 19 G CA 0.948 46.053 45.100 0.008 0.000 0.879 19 G HN 1.492 nan 8.290 nan 0.000 0.545 20 Q N -0.121 119.674 119.800 -0.007 0.000 2.298 20 Q HA 0.605 4.938 4.340 -0.013 0.000 0.181 20 Q C 0.419 176.403 176.000 -0.027 0.000 1.004 20 Q CA -0.509 55.286 55.803 -0.012 0.000 1.050 20 Q CB 0.488 29.219 28.738 -0.011 0.000 1.254 20 Q HN 0.810 nan 8.270 nan 0.000 0.531 21 E N -0.206 119.975 120.200 -0.032 0.000 2.179 21 E HA 0.258 4.601 4.350 -0.013 0.000 0.275 21 E C -1.003 175.557 176.600 -0.068 0.000 0.945 21 E CA -0.500 55.871 56.400 -0.047 0.000 0.792 21 E CB 1.093 30.775 29.700 -0.030 0.000 1.125 21 E HN 0.476 nan 8.360 nan 0.000 0.397 22 c N 5.970 124.508 118.600 -0.104 0.000 2.662 22 c HA 0.113 4.675 4.570 -0.013 0.000 0.402 22 c C 0.289 174.312 174.090 -0.112 0.000 1.397 22 c CA -0.416 55.833 56.329 -0.134 0.000 1.575 22 c CB -1.232 41.161 42.510 -0.194 0.000 2.406 22 c HN 0.474 nan 8.230 nan 0.000 0.609 23 K N 2.126 122.465 120.400 -0.101 0.000 2.118 23 K HA 0.147 4.459 4.320 -0.013 0.000 0.264 23 K C 0.027 176.565 176.600 -0.103 0.000 1.000 23 K CA -0.439 55.799 56.287 -0.082 0.000 0.929 23 K CB 0.441 32.905 32.500 -0.060 0.000 1.021 23 K HN 0.614 nan 8.250 nan 0.000 0.463 24 D N 0.517 120.869 120.400 -0.080 0.000 3.167 24 D HA -0.045 4.587 4.640 -0.013 0.000 0.232 24 D C 1.003 177.238 176.300 -0.109 0.000 1.231 24 D CA 2.289 56.239 54.000 -0.082 0.000 0.845 24 D CB -0.283 40.483 40.800 -0.055 0.000 1.157 24 D HN 0.714 nan 8.370 nan 0.000 0.576 25 G N 2.977 111.686 108.800 -0.152 0.000 2.175 25 G HA2 -0.326 3.626 3.960 -0.013 0.000 0.244 25 G HA3 -0.326 3.626 3.960 -0.013 0.000 0.244 25 G C 1.025 175.752 174.900 -0.288 0.000 0.982 25 G CA 0.423 45.406 45.100 -0.195 0.000 0.641 25 G HN 0.574 nan 8.290 nan 0.000 0.527 26 E N -0.746 119.280 120.200 -0.290 0.000 2.051 26 E HA 0.031 4.373 4.350 -0.013 0.000 0.189 26 E C 0.862 177.083 176.600 -0.631 0.000 0.979 26 E CA 1.309 57.498 56.400 -0.353 0.000 0.803 26 E CB 0.047 29.618 29.700 -0.216 0.000 0.761 26 E HN 0.547 nan 8.360 nan 0.000 0.451 27 c N 2.695 120.914 118.600 -0.636 0.000 2.842 27 c HA 0.256 4.818 4.570 -0.013 0.000 0.311 27 c C -1.455 172.072 174.090 -0.938 0.000 1.312 27 c CA -1.189 54.592 56.329 -0.913 0.000 1.651 27 c CB -0.220 41.990 42.510 -0.499 0.000 1.826 27 c HN 0.318 nan 8.230 nan 0.000 0.491 28 P HA -0.017 nan 4.420 nan 0.000 0.241 28 P C 0.598 177.627 177.300 -0.452 0.000 1.191 28 P CA 0.853 63.565 63.100 -0.646 0.000 0.771 28 P CB 0.037 31.429 31.700 -0.513 0.000 0.929 29 W N -0.620 120.598 121.300 -0.137 0.000 3.278 29 W HA 0.433 5.085 4.660 -0.013 0.000 0.308 29 W C 0.719 177.204 176.519 -0.056 0.000 1.253 29 W CA -0.641 56.640 57.345 -0.107 0.000 1.759 29 W CB -1.387 28.006 29.460 -0.111 0.000 1.093 29 W HN -0.152 nan 8.180 nan 0.000 0.648 30 Q N 2.630 122.393 119.800 -0.062 0.000 2.432 30 Q HA 0.442 4.774 4.340 -0.013 0.000 0.264 30 Q C -0.441 175.596 176.000 0.061 0.000 1.035 30 Q CA 0.737 56.556 55.803 0.026 0.000 0.908 30 Q CB 0.967 29.651 28.738 -0.089 0.000 1.280 30 Q HN 0.256 nan 8.270 nan 0.000 0.455 31 A N 3.102 125.980 122.820 0.095 0.000 2.549 31 A HA 0.706 5.018 4.320 -0.013 0.000 0.297 31 A C -2.087 175.560 177.584 0.105 0.000 1.061 31 A CA -0.689 51.405 52.037 0.095 0.000 0.690 31 A CB 1.512 20.563 19.000 0.085 0.000 1.287 31 A HN 0.655 nan 8.150 nan 0.000 0.402 32 L N 1.713 122.990 121.223 0.091 0.000 2.409 32 L HA 0.646 4.979 4.340 -0.013 0.000 0.272 32 L C -1.367 175.473 176.870 -0.049 0.000 0.980 32 L CA -0.348 54.519 54.840 0.045 0.000 0.826 32 L CB 1.599 43.712 42.059 0.090 0.000 1.268 32 L HN 0.628 nan 8.230 nan 0.000 0.407 33 L N 6.528 127.629 121.223 -0.203 0.000 2.260 33 L HA 0.489 4.822 4.340 -0.013 0.000 0.289 33 L C 0.023 176.585 176.870 -0.513 0.000 1.057 33 L CA -0.495 54.169 54.840 -0.294 0.000 0.811 33 L CB 0.722 42.453 42.059 -0.547 0.000 1.184 33 L HN 0.607 nan 8.230 nan 0.000 0.429 34 I N 0.394 120.934 120.570 -0.050 0.000 2.525 34 I HA 0.525 4.688 4.170 -0.013 0.000 0.301 34 I C -0.251 176.157 176.117 0.484 0.000 0.992 34 I CA -0.858 60.530 61.300 0.147 0.000 1.162 34 I CB 1.751 39.802 38.000 0.086 0.000 1.332 34 I HN 0.540 nan 8.210 nan 0.000 0.458 35 N N 2.961 121.978 118.700 0.528 0.000 2.476 35 N HA 0.195 4.928 4.740 -0.013 0.000 0.287 35 N C 0.585 176.204 175.510 0.183 0.000 1.262 35 N CA -0.509 52.754 53.050 0.356 0.000 0.980 35 N CB 0.328 38.888 38.487 0.123 0.000 1.163 35 N HN 0.623 nan 8.380 nan 0.000 0.592 36 E N 0.230 120.499 120.200 0.115 0.000 2.068 36 E HA -0.281 4.062 4.350 -0.013 0.000 0.207 36 E C 1.064 177.699 176.600 0.058 0.000 1.032 36 E CA 1.994 58.437 56.400 0.071 0.000 0.839 36 E CB -0.595 29.131 29.700 0.043 0.000 0.758 36 E HN 0.720 nan 8.360 nan 0.000 0.457 37 E N 0.766 120.998 120.200 0.053 0.000 2.510 37 E HA -0.085 4.258 4.350 -0.013 0.000 0.202 37 E C 0.407 177.035 176.600 0.047 0.000 1.072 37 E CA 0.250 56.675 56.400 0.041 0.000 0.883 37 E CB -0.305 29.416 29.700 0.035 0.000 0.818 37 E HN 0.199 nan 8.360 nan 0.000 0.548 38 N N 0.870 119.611 118.700 0.068 0.000 2.780 38 N HA -0.183 4.550 4.740 -0.013 0.000 0.248 38 N C -1.406 174.133 175.510 0.048 0.000 1.102 38 N CA 0.678 53.761 53.050 0.055 0.000 0.697 38 N CB -0.952 37.549 38.487 0.024 0.000 1.028 38 N HN 0.373 nan 8.380 nan 0.000 0.554 39 E N -0.380 119.876 120.200 0.093 0.000 2.179 39 E HA 0.545 4.888 4.350 -0.013 0.000 0.275 39 E C 0.739 177.423 176.600 0.140 0.000 0.945 39 E CA -0.587 55.866 56.400 0.088 0.000 0.792 39 E CB 1.052 30.812 29.700 0.099 0.000 1.125 39 E HN 0.309 nan 8.360 nan 0.000 0.397 40 G N 1.473 110.297 108.800 0.041 0.000 2.406 40 G HA2 0.287 4.240 3.960 -0.013 0.000 0.251 40 G HA3 0.287 4.240 3.960 -0.013 0.000 0.251 40 G C -0.135 174.849 174.900 0.139 0.000 1.271 40 G CA -0.251 44.847 45.100 -0.003 0.000 0.859 40 G HN 0.634 nan 8.290 nan 0.000 0.540 41 F N -1.058 118.905 119.950 0.022 0.000 2.974 41 F HA 0.591 5.112 4.527 -0.011 0.000 0.357 41 F C -0.128 175.679 175.800 0.012 0.000 1.114 41 F CA -1.537 56.474 58.000 0.020 0.000 1.099 41 F CB -0.105 38.895 39.000 -0.000 0.000 1.205 41 F HN 0.555 nan 8.300 nan 0.000 0.535 42 c N 0.208 118.639 118.600 -0.283 0.000 3.224 42 c HA 0.670 5.233 4.570 -0.013 0.000 0.348 42 c C 0.627 174.615 174.090 -0.170 0.000 1.242 42 c CA -0.547 55.663 56.329 -0.199 0.000 1.180 42 c CB 1.062 43.398 42.510 -0.289 0.000 1.458 42 c HN 0.774 nan 8.230 nan 0.000 0.485 43 G N 0.122 108.887 108.800 -0.057 0.000 2.568 43 G HA2 0.841 4.793 3.960 -0.013 0.000 0.293 43 G HA3 0.841 4.793 3.960 -0.013 0.000 0.293 43 G C -0.126 174.771 174.900 -0.005 0.000 1.347 43 G CA 0.213 45.317 45.100 0.007 0.000 1.039 43 G HN 1.576 nan 8.290 nan 0.000 0.523 44 G N -2.665 106.166 108.800 0.051 0.000 2.559 44 G HA2 0.538 4.491 3.960 -0.013 0.000 0.291 44 G HA3 0.538 4.491 3.960 -0.013 0.000 0.291 44 G C -1.499 173.469 174.900 0.114 0.000 1.424 44 G CA -0.329 44.813 45.100 0.070 0.000 0.786 44 G HN 0.742 nan 8.290 nan 0.000 0.485 45 T N 1.177 115.810 114.554 0.130 0.000 3.050 45 T HA 0.391 4.734 4.350 -0.013 0.000 0.310 45 T C 0.145 174.939 174.700 0.155 0.000 0.978 45 T CA -0.271 61.926 62.100 0.162 0.000 1.013 45 T CB 0.861 69.820 68.868 0.151 0.000 1.000 45 T HN 0.523 nan 8.240 nan 0.000 0.447 46 I N 4.001 124.668 120.570 0.162 0.000 2.668 46 I HA 0.044 4.206 4.170 -0.013 0.000 0.285 46 I C 1.115 177.316 176.117 0.141 0.000 1.168 46 I CA 0.167 61.555 61.300 0.147 0.000 1.424 46 I CB 0.507 38.581 38.000 0.123 0.000 1.377 46 I HN 0.623 nan 8.210 nan 0.000 0.560 47 L N 4.766 126.091 121.223 0.171 0.000 2.362 47 L HA 0.132 4.464 4.340 -0.013 0.000 0.204 47 L C 1.062 178.046 176.870 0.190 0.000 1.060 47 L CA 0.390 55.325 54.840 0.158 0.000 0.827 47 L CB -0.111 42.053 42.059 0.174 0.000 1.027 47 L HN 0.809 nan 8.230 nan 0.000 0.474 48 S N -1.520 114.350 115.700 0.283 0.000 2.840 48 S HA 0.157 4.619 4.470 -0.013 0.000 0.307 48 S C 0.528 175.381 174.600 0.422 0.000 1.180 48 S CA -0.323 58.099 58.200 0.371 0.000 0.846 48 S CB 1.291 64.711 63.200 0.365 0.000 1.233 48 S HN 0.292 nan 8.310 nan 0.000 0.548 49 E N -0.097 120.291 120.200 0.313 0.000 2.204 49 E HA -0.045 4.298 4.350 -0.013 0.000 0.194 49 E C 0.756 177.199 176.600 -0.262 0.000 0.989 49 E CA 1.072 57.406 56.400 -0.110 0.000 0.824 49 E CB -0.430 28.990 29.700 -0.467 0.000 0.756 49 E HN 0.563 nan 8.360 nan 0.000 0.477 50 F N -0.465 119.452 119.950 -0.055 0.000 2.717 50 F HA 0.268 4.787 4.527 -0.013 0.000 0.297 50 F C 0.000 175.541 175.800 -0.432 0.000 1.113 50 F CA -0.090 57.744 58.000 -0.277 0.000 1.319 50 F CB 0.621 39.371 39.000 -0.416 0.000 1.097 50 F HN -0.135 nan 8.300 nan 0.000 0.595 51 Y N 0.528 120.946 120.300 0.197 0.000 2.376 51 Y HA 0.514 5.056 4.550 -0.013 0.000 0.340 51 Y C -0.152 175.814 175.900 0.110 0.000 0.965 51 Y CA -1.494 56.688 58.100 0.136 0.000 1.078 51 Y CB 1.280 39.811 38.460 0.119 0.000 1.193 51 Y HN -0.348 nan 8.280 nan 0.000 0.452 52 I N 4.476 125.198 120.570 0.254 0.000 2.441 52 I HA 0.275 4.437 4.170 -0.013 0.000 0.295 52 I C -0.821 175.413 176.117 0.194 0.000 0.994 52 I CA -0.943 60.467 61.300 0.184 0.000 1.144 52 I CB 1.687 39.766 38.000 0.131 0.000 1.314 52 I HN 0.431 nan 8.210 nan 0.000 0.445 53 L N 6.045 127.370 121.223 0.169 0.000 2.272 53 L HA 0.655 4.987 4.340 -0.013 0.000 0.289 53 L C -0.122 176.822 176.870 0.122 0.000 1.032 53 L CA 0.545 55.481 54.840 0.161 0.000 0.810 53 L CB 1.368 43.526 42.059 0.164 0.000 1.205 53 L HN 0.782 nan 8.230 nan 0.000 0.422 54 T N 3.437 118.048 114.554 0.095 0.000 2.816 54 T HA 0.799 5.141 4.350 -0.013 0.000 0.299 54 T C -0.944 173.734 174.700 -0.038 0.000 1.230 54 T CA -0.142 61.974 62.100 0.026 0.000 1.007 54 T CB 1.240 70.103 68.868 -0.009 0.000 1.289 54 T HN 0.911 nan 8.240 nan 0.000 0.508 55 A N 1.294 124.051 122.820 -0.104 0.000 2.440 55 A HA 0.628 4.940 4.320 -0.013 0.000 0.251 55 A C 1.560 178.948 177.584 -0.326 0.000 1.089 55 A CA 0.310 52.236 52.037 -0.184 0.000 0.779 55 A CB -0.168 18.715 19.000 -0.194 0.000 1.022 55 A HN 1.313 nan 8.150 nan 0.000 0.492 56 A N 1.440 124.032 122.820 -0.380 0.000 2.119 56 A HA -0.086 4.227 4.320 -0.013 0.000 0.217 56 A C 1.756 178.850 177.584 -0.817 0.000 1.153 56 A CA 1.539 53.240 52.037 -0.560 0.000 0.692 56 A CB -0.835 17.804 19.000 -0.602 0.000 0.799 56 A HN 1.071 nan 8.150 nan 0.000 0.458 57 H N -2.101 116.529 119.070 -0.734 0.000 2.436 57 H HA -0.075 4.473 4.556 -0.013 0.000 0.294 57 H C 1.906 177.128 175.328 -0.177 0.000 1.048 57 H CA 1.378 57.142 56.048 -0.473 0.000 1.353 57 H CB -0.889 28.675 29.762 -0.330 0.000 1.414 57 H HN 0.355 nan 8.280 nan 0.000 0.536 58 c N 1.638 119.785 118.600 -0.755 0.000 2.401 58 c HA -0.080 4.482 4.570 -0.013 0.000 0.286 58 c C 2.277 176.207 174.090 -0.267 0.000 1.332 58 c CA 0.431 56.513 56.329 -0.411 0.000 1.795 58 c CB -1.284 40.981 42.510 -0.409 0.000 1.922 58 c HN 0.473 nan 8.230 nan 0.000 0.520 59 L N -0.045 120.931 121.223 -0.412 0.000 2.930 59 L HA 0.046 4.379 4.340 -0.013 0.000 0.250 59 L C -0.549 175.912 176.870 -0.681 0.000 1.320 59 L CA 0.519 55.055 54.840 -0.507 0.000 1.163 59 L CB -0.655 41.094 42.059 -0.516 0.000 1.542 59 L HN 0.417 nan 8.230 nan 0.000 0.428 60 Y N -0.373 119.874 120.300 -0.089 0.000 2.721 60 Y HA 0.378 4.926 4.550 -0.003 0.000 0.284 60 Y C 0.748 176.591 175.900 -0.095 0.000 0.976 60 Y CA -1.232 56.841 58.100 -0.044 0.000 1.142 60 Y CB 0.214 38.682 38.460 0.015 0.000 1.168 60 Y HN 0.191 nan 8.280 nan 0.000 0.615 61 A N 1.156 123.778 122.820 -0.330 0.000 2.157 61 A HA -0.270 4.043 4.320 -0.013 0.000 0.316 61 A C 1.745 179.323 177.584 -0.009 0.000 0.978 61 A CA 1.412 53.294 52.037 -0.260 0.000 1.402 61 A CB 0.252 19.017 19.000 -0.392 0.000 0.686 61 A HN 0.786 nan 8.150 nan 0.000 0.269 62 K N 1.408 121.819 120.400 0.018 0.000 2.148 62 K HA -0.062 4.250 4.320 -0.013 0.000 0.204 62 K C 0.908 177.579 176.600 0.118 0.000 1.050 62 K CA 1.626 57.952 56.287 0.064 0.000 0.942 62 K CB 0.051 32.575 32.500 0.039 0.000 0.724 62 K HN 0.752 nan 8.250 nan 0.000 0.446 63 R N -0.232 120.362 120.500 0.157 0.000 2.536 63 R HA 0.194 4.526 4.340 -0.013 0.000 0.269 63 R C -1.702 174.789 176.300 0.317 0.000 1.113 63 R CA -0.663 55.554 56.100 0.196 0.000 0.948 63 R CB 0.909 31.261 30.300 0.086 0.000 1.237 63 R HN 0.026 nan 8.270 nan 0.000 0.441 64 F N 0.524 120.543 119.950 0.115 0.000 2.692 64 F HA 0.715 5.235 4.527 -0.012 0.000 0.320 64 F C -1.543 174.323 175.800 0.108 0.000 1.123 64 F CA -1.095 57.013 58.000 0.181 0.000 0.961 64 F CB 1.444 40.662 39.000 0.363 0.000 1.383 64 F HN 0.313 nan 8.300 nan 0.000 0.483 65 K N 0.723 121.196 120.400 0.122 0.000 2.508 65 K HA 0.636 4.948 4.320 -0.013 0.000 0.260 65 K C -1.960 174.704 176.600 0.107 0.000 0.949 65 K CA -1.288 54.986 56.287 -0.022 0.000 0.834 65 K CB 2.985 35.494 32.500 0.015 0.000 1.365 65 K HN 0.669 nan 8.250 nan 0.000 0.437 66 V N 2.623 122.577 119.914 0.067 0.000 2.350 66 V HA 0.411 4.524 4.120 -0.013 0.000 0.276 66 V C -0.778 175.367 176.094 0.085 0.000 1.028 66 V CA -0.444 61.913 62.300 0.094 0.000 0.860 66 V CB 0.988 32.862 31.823 0.086 0.000 0.990 66 V HN 0.669 nan 8.190 nan 0.000 0.453 67 R N 5.466 126.003 120.500 0.062 0.000 2.265 67 R HA 0.735 5.067 4.340 -0.013 0.000 0.319 67 R C -0.713 175.628 176.300 0.068 0.000 1.006 67 R CA -0.302 55.835 56.100 0.061 0.000 0.880 67 R CB 1.661 31.969 30.300 0.014 0.000 1.077 67 R HN 0.794 nan 8.270 nan 0.000 0.454 68 V N 1.119 121.082 119.914 0.082 0.000 3.113 68 V HA 0.800 4.913 4.120 -0.013 0.000 0.316 68 V C 0.645 176.778 176.094 0.065 0.000 1.125 68 V CA -0.163 62.179 62.300 0.070 0.000 1.026 68 V CB 1.527 33.379 31.823 0.048 0.000 1.080 68 V HN 0.933 nan 8.190 nan 0.000 0.444 69 G N 0.919 109.747 108.800 0.046 0.000 2.225 69 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.267 69 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.267 69 G C -0.276 174.648 174.900 0.039 0.000 1.024 69 G CA 0.720 45.837 45.100 0.028 0.000 0.784 69 G HN 1.329 nan 8.290 nan 0.000 0.507 70 D N -1.249 119.198 120.400 0.079 0.000 2.492 70 D HA 0.565 5.197 4.640 -0.013 0.000 0.248 70 D C 1.285 177.726 176.300 0.235 0.000 1.101 70 D CA -0.935 53.124 54.000 0.100 0.000 0.840 70 D CB 0.743 41.566 40.800 0.038 0.000 1.209 70 D HN 0.140 nan 8.370 nan 0.000 0.524 71 R N 2.370 122.972 120.500 0.169 0.000 2.279 71 R HA 0.172 4.504 4.340 -0.013 0.000 0.195 71 R C -0.037 176.417 176.300 0.256 0.000 0.905 71 R CA -0.100 56.117 56.100 0.195 0.000 1.044 71 R CB 0.372 30.699 30.300 0.044 0.000 1.056 71 R HN 0.267 nan 8.270 nan 0.000 0.535 72 N N 0.865 119.663 118.700 0.163 0.000 2.581 72 N HA -0.005 4.727 4.740 -0.013 0.000 0.279 72 N C -1.245 174.287 175.510 0.037 0.000 1.124 72 N CA -0.337 52.786 53.050 0.122 0.000 0.833 72 N CB 1.463 39.991 38.487 0.068 0.000 1.338 72 N HN -0.060 nan 8.380 nan 0.000 0.533 73 T N 1.680 116.223 114.554 -0.018 0.000 2.961 73 T HA 0.256 4.598 4.350 -0.013 0.000 0.270 73 T C 0.506 175.182 174.700 -0.039 0.000 0.926 73 T CA 0.495 62.539 62.100 -0.093 0.000 1.112 73 T CB -0.231 68.517 68.868 -0.199 0.000 0.926 73 T HN 0.811 nan 8.240 nan 0.000 0.612 74 E N 1.961 122.146 120.200 -0.025 0.000 1.129 74 E HA -0.163 4.179 4.350 -0.013 0.000 0.207 74 E C 0.120 176.716 176.600 -0.006 0.000 1.044 74 E CA -0.408 55.985 56.400 -0.013 0.000 0.923 74 E CB -0.966 28.732 29.700 -0.003 0.000 4.876 74 E HN 0.597 nan 8.360 nan 0.000 0.599 75 Q N 1.873 121.672 119.800 -0.001 0.000 2.404 75 Q HA 0.271 4.603 4.340 -0.013 0.000 0.368 75 Q C -1.010 174.990 176.000 -0.001 0.000 0.939 75 Q CA -0.191 55.612 55.803 0.001 0.000 1.099 75 Q CB 0.934 29.675 28.738 0.005 0.000 1.284 75 Q HN 0.184 nan 8.270 nan 0.000 0.421 76 E N 1.619 121.816 120.200 -0.005 0.000 0.804 76 E HA -0.249 4.093 4.350 -0.013 0.000 0.289 76 E C -0.249 176.349 176.600 -0.003 0.000 0.679 76 E CA 0.402 56.798 56.400 -0.006 0.000 1.015 76 E CB -0.126 29.570 29.700 -0.008 0.000 0.772 76 E HN 0.341 nan 8.360 nan 0.000 0.308 77 E N 2.078 122.279 120.200 0.001 0.000 2.409 77 E HA 0.048 4.390 4.350 -0.013 0.000 0.198 77 E C 1.780 178.379 176.600 -0.002 0.000 1.024 77 E CA 0.878 57.279 56.400 0.000 0.000 0.861 77 E CB -0.063 29.639 29.700 0.004 0.000 0.788 77 E HN 0.764 nan 8.360 nan 0.000 0.521 78 G N -0.197 108.601 108.800 -0.002 0.000 2.498 78 G HA2 -0.324 3.628 3.960 -0.013 0.000 0.229 78 G HA3 -0.324 3.628 3.960 -0.013 0.000 0.229 78 G C 1.217 176.117 174.900 -0.001 0.000 1.156 78 G CA 0.110 45.208 45.100 -0.004 0.000 0.680 78 G HN 0.523 nan 8.290 nan 0.000 0.512 79 G N 0.905 109.706 108.800 0.002 0.000 2.956 79 G HA2 0.409 4.361 3.960 -0.013 0.000 0.207 79 G HA3 0.409 4.361 3.960 -0.013 0.000 0.207 79 G C 0.712 175.622 174.900 0.016 0.000 1.162 79 G CA 1.226 46.331 45.100 0.007 0.000 0.796 79 G HN 0.619 nan 8.290 nan 0.000 0.527 80 E N 0.126 120.335 120.200 0.014 0.000 2.973 80 E HA 0.536 4.878 4.350 -0.013 0.000 0.279 80 E C 0.402 177.021 176.600 0.032 0.000 1.473 80 E CA 0.936 57.348 56.400 0.021 0.000 1.251 80 E CB 0.248 29.952 29.700 0.007 0.000 1.063 80 E HN 0.467 nan 8.360 nan 0.000 0.685 81 A N -1.246 121.598 122.820 0.039 0.000 2.015 81 A HA 0.368 4.681 4.320 -0.013 0.000 0.261 81 A C -1.631 176.011 177.584 0.097 0.000 0.944 81 A CA -0.774 51.295 52.037 0.052 0.000 0.744 81 A CB 0.109 19.175 19.000 0.111 0.000 0.796 81 A HN 0.206 nan 8.150 nan 0.000 0.335 82 V N 4.455 124.380 119.914 0.018 0.000 2.459 82 V HA 0.628 4.740 4.120 -0.013 0.000 0.295 82 V C -0.189 175.872 176.094 -0.055 0.000 1.029 82 V CA -0.418 61.904 62.300 0.037 0.000 0.874 82 V CB 1.722 33.539 31.823 -0.009 0.000 0.985 82 V HN 0.898 nan 8.190 nan 0.000 0.438 83 H N 2.670 121.717 119.070 -0.038 0.000 2.572 83 H HA 0.465 5.013 4.556 -0.013 0.000 0.359 83 H C -0.860 174.424 175.328 -0.073 0.000 1.134 83 H CA -0.693 55.322 56.048 -0.055 0.000 1.187 83 H CB 2.590 32.316 29.762 -0.059 0.000 1.597 83 H HN 0.643 nan 8.280 nan 0.000 0.524 84 E N 2.001 122.208 120.200 0.012 0.000 2.227 84 E HA 0.195 4.538 4.350 -0.013 0.000 0.282 84 E C -0.214 176.342 176.600 -0.073 0.000 1.015 84 E CA -0.702 55.661 56.400 -0.061 0.000 0.823 84 E CB 2.074 31.734 29.700 -0.067 0.000 1.081 84 E HN 0.200 nan 8.360 nan 0.000 0.396 85 V N 3.374 123.180 119.914 -0.179 0.000 2.673 85 V HA -0.109 4.003 4.120 -0.013 0.000 0.303 85 V C 1.480 177.513 176.094 -0.100 0.000 1.046 85 V CA 0.695 62.896 62.300 -0.165 0.000 1.126 85 V CB 0.933 32.556 31.823 -0.332 0.000 0.934 85 V HN 0.852 nan 8.190 nan 0.000 0.487 86 E N 3.468 123.638 120.200 -0.050 0.000 2.030 86 E HA 0.039 4.382 4.350 -0.013 0.000 0.189 86 E C 0.188 176.769 176.600 -0.032 0.000 0.974 86 E CA 0.966 57.346 56.400 -0.034 0.000 0.807 86 E CB 0.711 30.397 29.700 -0.024 0.000 0.771 86 E HN 0.676 nan 8.360 nan 0.000 0.451 87 V N -0.613 119.291 119.914 -0.017 0.000 2.971 87 V HA 0.551 4.663 4.120 -0.013 0.000 0.309 87 V C -0.522 175.594 176.094 0.037 0.000 1.130 87 V CA -1.092 61.211 62.300 0.006 0.000 0.964 87 V CB 1.417 33.246 31.823 0.010 0.000 1.029 87 V HN 0.009 nan 8.190 nan 0.000 0.427 88 V N 3.216 123.163 119.914 0.055 0.000 2.459 88 V HA 0.725 4.837 4.120 -0.013 0.000 0.295 88 V C -0.549 175.598 176.094 0.087 0.000 1.029 88 V CA -0.479 61.880 62.300 0.097 0.000 0.874 88 V CB 1.352 33.258 31.823 0.138 0.000 0.985 88 V HN 0.846 nan 8.190 nan 0.000 0.438 89 I N 5.728 126.361 120.570 0.105 0.000 2.371 89 I HA 0.474 4.636 4.170 -0.013 0.000 0.282 89 I C 0.102 176.345 176.117 0.210 0.000 1.031 89 I CA -0.435 60.927 61.300 0.104 0.000 1.180 89 I CB 1.261 39.265 38.000 0.006 0.000 1.336 89 I HN 0.706 nan 8.210 nan 0.000 0.467 90 K N 4.637 125.147 120.400 0.183 0.000 2.118 90 K HA 0.258 4.570 4.320 -0.013 0.000 0.267 90 K C 0.017 176.805 176.600 0.314 0.000 0.991 90 K CA -0.616 55.778 56.287 0.179 0.000 0.916 90 K CB 0.859 33.394 32.500 0.059 0.000 1.041 90 K HN 0.425 nan 8.250 nan 0.000 0.455 91 H N 3.095 122.241 119.070 0.126 0.000 2.899 91 H HA 0.031 4.579 4.556 -0.013 0.000 0.303 91 H C 0.140 175.503 175.328 0.059 0.000 1.042 91 H CA 0.500 56.561 56.048 0.021 0.000 1.479 91 H CB 0.700 30.179 29.762 -0.473 0.000 1.493 91 H HN 0.723 nan 8.280 nan 0.000 0.534 92 N N 4.002 122.793 118.700 0.152 0.000 2.060 92 N HA -0.190 4.543 4.740 -0.013 0.000 0.195 92 N C 0.870 176.485 175.510 0.175 0.000 1.028 92 N CA 1.363 54.499 53.050 0.144 0.000 0.861 92 N CB -0.017 38.491 38.487 0.035 0.000 1.029 92 N HN 0.515 nan 8.380 nan 0.000 0.428 93 R N 0.076 120.687 120.500 0.184 0.000 3.192 93 R HA 0.103 4.436 4.340 -0.013 0.000 0.264 93 R C -0.464 175.862 176.300 0.043 0.000 1.464 93 R CA -0.345 55.677 56.100 -0.129 0.000 1.309 93 R CB -0.647 29.179 30.300 -0.790 0.000 1.283 93 R HN 0.180 nan 8.270 nan 0.000 0.584 94 F N 1.356 121.344 119.950 0.062 0.000 2.406 94 F HA 0.140 4.662 4.527 -0.009 0.000 0.327 94 F C 0.331 176.199 175.800 0.113 0.000 1.153 94 F CA -0.298 57.764 58.000 0.104 0.000 1.218 94 F CB 1.112 40.179 39.000 0.111 0.000 1.215 94 F HN -0.040 nan 8.300 nan 0.000 0.570 95 T N 3.235 117.166 114.554 -1.037 0.000 3.187 95 T HA 0.242 4.584 4.350 -0.013 0.000 0.328 95 T C 0.258 174.353 174.700 -1.007 0.000 0.951 95 T CA -0.946 60.705 62.100 -0.748 0.000 1.049 95 T CB 1.088 69.789 68.868 -0.277 0.000 1.015 95 T HN 0.639 nan 8.240 nan 0.000 0.461 96 K N 2.296 122.162 120.400 -0.890 0.000 2.218 96 K HA -0.189 4.123 4.320 -0.013 0.000 0.205 96 K C 1.530 178.025 176.600 -0.175 0.000 1.046 96 K CA 1.470 57.499 56.287 -0.430 0.000 0.933 96 K CB -0.259 32.119 32.500 -0.204 0.000 0.728 96 K HN 0.799 nan 8.250 nan 0.000 0.454 97 E N 1.254 121.321 120.200 -0.223 0.000 2.418 97 E HA -0.095 4.247 4.350 -0.013 0.000 0.197 97 E C 0.859 177.331 176.600 -0.214 0.000 1.026 97 E CA 1.473 57.766 56.400 -0.179 0.000 0.862 97 E CB -0.297 29.317 29.700 -0.144 0.000 0.799 97 E HN 0.528 nan 8.360 nan 0.000 0.518 98 T N -4.780 109.656 114.554 -0.196 0.000 3.328 98 T HA 0.122 4.465 4.350 -0.013 0.000 0.297 98 T C 0.289 174.905 174.700 -0.140 0.000 0.882 98 T CA -0.436 61.520 62.100 -0.240 0.000 0.906 98 T CB -1.041 67.741 68.868 -0.144 0.000 1.210 98 T HN 0.190 nan 8.240 nan 0.000 0.631 99 Y N 1.186 121.292 120.300 -0.324 0.000 3.721 99 Y HA -0.229 4.311 4.550 -0.017 0.000 0.218 99 Y C 0.225 176.170 175.900 0.074 0.000 1.188 99 Y CA 0.135 58.194 58.100 -0.068 0.000 1.607 99 Y CB -1.544 36.768 38.460 -0.247 0.000 1.496 99 Y HN 0.436 nan 8.280 nan 0.000 0.626 100 D N -0.208 120.281 120.400 0.148 0.000 2.225 100 D HA 0.359 4.991 4.640 -0.013 0.000 0.248 100 D C 0.091 176.541 176.300 0.251 0.000 1.096 100 D CA -0.031 54.030 54.000 0.101 0.000 0.863 100 D CB 0.187 40.999 40.800 0.019 0.000 1.156 100 D HN 0.159 nan 8.370 nan 0.000 0.450 101 F N 1.124 121.125 119.950 0.086 0.000 2.937 101 F HA -0.227 4.291 4.527 -0.015 0.000 0.290 101 F C 0.289 175.973 175.800 -0.194 0.000 0.802 101 F CA 0.159 58.022 58.000 -0.228 0.000 1.336 101 F CB -1.412 37.272 39.000 -0.526 0.000 1.438 101 F HN 0.399 nan 8.300 nan 0.000 0.469 102 D N 2.503 122.992 120.400 0.148 0.000 2.541 102 D HA 0.441 5.073 4.640 -0.013 0.000 0.231 102 D C 0.018 176.224 176.300 -0.156 0.000 1.163 102 D CA 0.585 54.634 54.000 0.081 0.000 1.077 102 D CB 0.096 41.048 40.800 0.255 0.000 1.110 102 D HN 0.425 nan 8.370 nan 0.000 0.499 103 I N 1.022 121.399 120.570 -0.321 0.000 2.753 103 I HA 0.630 4.793 4.170 -0.013 0.000 0.291 103 I C -1.932 174.034 176.117 -0.252 0.000 1.425 103 I CA -0.481 60.610 61.300 -0.349 0.000 1.039 103 I CB 1.453 39.060 38.000 -0.654 0.000 1.349 103 I HN 0.283 nan 8.210 nan 0.000 0.430 104 A N 5.609 128.410 122.820 -0.032 0.000 2.593 104 A HA 0.894 5.206 4.320 -0.013 0.000 0.290 104 A C -2.001 175.751 177.584 0.281 0.000 1.126 104 A CA -0.583 51.569 52.037 0.191 0.000 0.695 104 A CB 2.182 21.207 19.000 0.042 0.000 1.290 104 A HN 0.498 nan 8.150 nan 0.000 0.414 105 V N 1.317 121.411 119.914 0.300 0.000 2.524 105 V HA 0.365 4.477 4.120 -0.013 0.000 0.297 105 V C -0.695 175.526 176.094 0.212 0.000 1.035 105 V CA -0.208 62.228 62.300 0.227 0.000 0.867 105 V CB 1.391 33.302 31.823 0.146 0.000 1.004 105 V HN 0.757 nan 8.190 nan 0.000 0.426 106 L N 4.301 125.658 121.223 0.223 0.000 2.375 106 L HA 0.650 4.983 4.340 -0.013 0.000 0.271 106 L C 0.179 177.165 176.870 0.193 0.000 1.107 106 L CA -0.463 54.493 54.840 0.194 0.000 0.806 106 L CB 1.017 43.184 42.059 0.179 0.000 1.146 106 L HN 0.596 nan 8.230 nan 0.000 0.447 107 R N 2.891 123.442 120.500 0.085 0.000 2.393 107 R HA 0.542 4.874 4.340 -0.013 0.000 0.315 107 R C -1.251 175.017 176.300 -0.053 0.000 0.952 107 R CA -0.364 55.685 56.100 -0.085 0.000 0.842 107 R CB 0.742 30.997 30.300 -0.076 0.000 1.163 107 R HN 0.528 nan 8.270 nan 0.000 0.450 108 L N 4.707 125.910 121.223 -0.034 0.000 2.395 108 L HA 0.289 4.621 4.340 -0.013 0.000 0.269 108 L C 1.384 178.342 176.870 0.147 0.000 1.133 108 L CA -0.350 54.514 54.840 0.040 0.000 0.812 108 L CB 1.142 43.183 42.059 -0.029 0.000 1.125 108 L HN 0.792 nan 8.230 nan 0.000 0.452 109 K N 0.592 121.058 120.400 0.109 0.000 2.167 109 K HA -0.028 4.285 4.320 -0.013 0.000 0.203 109 K C 0.474 177.187 176.600 0.190 0.000 1.052 109 K CA 0.855 57.213 56.287 0.117 0.000 0.956 109 K CB 0.318 32.842 32.500 0.039 0.000 0.735 109 K HN 0.810 nan 8.250 nan 0.000 0.451 110 T N -0.323 114.311 114.554 0.134 0.000 2.861 110 T HA 0.442 4.784 4.350 -0.013 0.000 0.287 110 T C -2.900 171.708 174.700 -0.153 0.000 1.003 110 T CA -2.547 59.573 62.100 0.034 0.000 0.977 110 T CB 1.954 70.805 68.868 -0.029 0.000 0.996 110 T HN -0.187 nan 8.240 nan 0.000 0.448 111 P HA 0.142 nan 4.420 nan 0.000 0.266 111 P C -0.307 176.773 177.300 -0.367 0.000 1.186 111 P CA -0.153 62.429 63.100 -0.863 0.000 0.767 111 P CB 0.309 31.587 31.700 -0.703 0.000 0.820 112 I N 2.077 122.354 120.570 -0.488 0.000 2.395 112 I HA 0.090 4.252 4.170 -0.013 0.000 0.289 112 I C 0.496 176.394 176.117 -0.365 0.000 1.023 112 I CA 0.096 61.195 61.300 -0.334 0.000 1.350 112 I CB 0.725 38.583 38.000 -0.237 0.000 1.409 112 I HN 0.197 nan 8.210 nan 0.000 0.507 113 T N 6.907 121.370 114.554 -0.151 0.000 2.738 113 T HA 0.342 4.684 4.350 -0.013 0.000 0.298 113 T C -0.149 174.550 174.700 -0.000 0.000 0.962 113 T CA -0.390 61.600 62.100 -0.183 0.000 0.972 113 T CB -0.078 68.743 68.868 -0.079 0.000 0.928 113 T HN 0.068 nan 8.240 nan 0.000 0.474 114 F N 5.363 125.298 119.950 -0.025 0.000 2.543 114 F HA 0.418 4.937 4.527 -0.013 0.000 0.375 114 F C 1.269 177.061 175.800 -0.014 0.000 1.075 114 F CA -0.801 57.189 58.000 -0.016 0.000 1.225 114 F CB 0.065 39.062 39.000 -0.005 0.000 1.099 114 F HN 0.503 nan 8.300 nan 0.000 0.561 115 R N 2.860 123.467 120.500 0.178 0.000 2.902 115 R HA 0.500 4.833 4.340 -0.013 0.000 0.264 115 R C -0.930 175.387 176.300 0.029 0.000 1.059 115 R CA -1.100 55.048 56.100 0.081 0.000 0.935 115 R CB 0.667 31.000 30.300 0.054 0.000 1.325 115 R HN 0.442 nan 8.270 nan 0.000 0.438 116 M N 1.867 121.469 119.600 0.003 0.000 2.234 116 M HA 0.021 4.494 4.480 -0.013 0.000 0.326 116 M C -0.338 175.933 176.300 -0.048 0.000 1.077 116 M CA 1.601 56.882 55.300 -0.031 0.000 1.052 116 M CB -0.795 31.788 32.600 -0.028 0.000 1.607 116 M HN 0.751 nan 8.290 nan 0.000 0.445 117 N N 0.557 119.199 118.700 -0.098 0.000 2.710 117 N HA -0.133 4.600 4.740 -0.013 0.000 0.249 117 N C -1.547 173.904 175.510 -0.099 0.000 1.059 117 N CA 0.810 53.783 53.050 -0.127 0.000 0.720 117 N CB -1.056 37.378 38.487 -0.088 0.000 0.983 117 N HN 0.412 nan 8.380 nan 0.000 0.544 118 V N -0.888 118.975 119.914 -0.086 0.000 2.848 118 V HA 0.719 4.831 4.120 -0.013 0.000 0.262 118 V C -0.700 175.357 176.094 -0.062 0.000 1.061 118 V CA -0.284 62.000 62.300 -0.026 0.000 0.930 118 V CB 1.392 33.258 31.823 0.073 0.000 1.058 118 V HN 0.329 nan 8.190 nan 0.000 0.491 119 A N 6.295 128.994 122.820 -0.201 0.000 2.605 119 A HA 1.021 5.334 4.320 -0.013 0.000 0.294 119 A C -3.341 174.003 177.584 -0.400 0.000 1.062 119 A CA -1.281 50.466 52.037 -0.483 0.000 0.682 119 A CB 2.665 21.510 19.000 -0.259 0.000 1.278 119 A HN 0.412 nan 8.150 nan 0.000 0.410 120 P HA 0.519 nan 4.420 nan 0.000 0.284 120 P C -0.272 176.989 177.300 -0.065 0.000 1.253 120 P CA 0.042 62.993 63.100 -0.248 0.000 0.800 120 P CB 1.713 33.245 31.700 -0.281 0.000 0.961 121 A N 2.923 125.728 122.820 -0.024 0.000 2.316 121 A HA 0.401 4.713 4.320 -0.013 0.000 0.284 121 A C 0.384 177.853 177.584 -0.192 0.000 1.115 121 A CA -0.425 51.447 52.037 -0.275 0.000 0.812 121 A CB -0.078 18.556 19.000 -0.610 0.000 1.064 121 A HN 0.647 nan 8.150 nan 0.000 0.489 122 C N 1.188 120.321 119.300 -0.277 0.000 2.656 122 C HA 0.477 4.930 4.460 -0.013 0.000 0.391 122 C C 0.602 175.668 174.990 0.126 0.000 1.300 122 C CA -0.130 58.822 59.018 -0.111 0.000 2.302 122 C CB -0.355 27.193 27.740 -0.320 0.000 2.655 122 C HN 0.758 nan 8.230 nan 0.000 0.656 123 L N 1.703 123.073 121.223 0.246 0.000 2.298 123 L HA 0.580 4.913 4.340 -0.013 0.000 0.268 123 L C 0.083 177.166 176.870 0.354 0.000 1.010 123 L CA 0.126 55.129 54.840 0.272 0.000 0.812 123 L CB 0.902 43.065 42.059 0.173 0.000 1.331 123 L HN 0.643 nan 8.230 nan 0.000 0.450 124 E N 1.373 121.646 120.200 0.122 0.000 2.191 124 E HA 0.227 4.569 4.350 -0.013 0.000 0.263 124 E C 0.412 177.069 176.600 0.095 0.000 0.881 124 E CA -0.531 55.925 56.400 0.094 0.000 0.757 124 E CB 1.420 31.153 29.700 0.056 0.000 1.147 124 E HN 0.466 nan 8.360 nan 0.000 0.414 125 R N 3.613 124.144 120.500 0.051 0.000 2.222 125 R HA -0.248 4.085 4.340 -0.013 0.000 0.235 125 R C 0.715 177.001 176.300 -0.024 0.000 1.112 125 R CA 2.714 58.820 56.100 0.009 0.000 0.897 125 R CB -0.598 29.708 30.300 0.010 0.000 0.882 125 R HN 0.612 nan 8.270 nan 0.000 0.429 126 D N -0.951 119.446 120.400 -0.005 0.000 2.106 126 D HA -0.211 4.421 4.640 -0.013 0.000 0.191 126 D C 1.635 177.915 176.300 -0.033 0.000 0.997 126 D CA 1.473 55.458 54.000 -0.024 0.000 0.834 126 D CB -0.757 40.044 40.800 0.001 0.000 0.956 126 D HN 0.452 nan 8.370 nan 0.000 0.448 127 W N 1.938 123.146 121.300 -0.154 0.000 2.335 127 W HA -0.175 4.477 4.660 -0.013 0.000 0.311 127 W C 2.459 178.820 176.519 -0.264 0.000 1.213 127 W CA 2.519 59.742 57.345 -0.205 0.000 1.274 127 W CB -0.568 28.758 29.460 -0.223 0.000 1.148 127 W HN -0.014 nan 8.180 nan 0.000 0.498 128 A N 0.293 122.899 122.820 -0.357 0.000 1.940 128 A HA -0.240 4.072 4.320 -0.013 0.000 0.219 128 A C 1.836 179.104 177.584 -0.527 0.000 1.176 128 A CA 1.978 53.664 52.037 -0.585 0.000 0.631 128 A CB -0.840 17.998 19.000 -0.270 0.000 0.814 128 A HN 0.539 nan 8.150 nan 0.000 0.446 129 E N -0.390 119.589 120.200 -0.369 0.000 2.152 129 E HA -0.080 4.263 4.350 -0.013 0.000 0.192 129 E C 1.483 177.856 176.600 -0.377 0.000 0.983 129 E CA 0.974 57.164 56.400 -0.349 0.000 0.818 129 E CB -0.160 29.393 29.700 -0.245 0.000 0.758 129 E HN 0.506 nan 8.360 nan 0.000 0.467 130 S N 0.277 115.747 115.700 -0.383 0.000 2.859 130 S HA 0.041 4.504 4.470 -0.013 0.000 0.245 130 S C 1.133 175.467 174.600 -0.443 0.000 1.008 130 S CA -0.015 57.976 58.200 -0.348 0.000 1.089 130 S CB -0.647 62.397 63.200 -0.262 0.000 0.798 130 S HN 0.254 nan 8.310 nan 0.000 0.477 131 M N -0.313 118.984 119.600 -0.505 0.000 2.761 131 M HA -0.282 4.190 4.480 -0.013 0.000 0.132 131 M C 1.500 177.220 176.300 -0.967 0.000 0.716 131 M CA 2.102 56.877 55.300 -0.876 0.000 0.499 131 M CB -2.461 29.613 32.600 -0.875 0.000 1.864 131 M HN 0.670 nan 8.290 nan 0.000 0.259 132 T N -2.421 111.822 114.554 -0.519 0.000 3.148 132 T HA 0.148 4.490 4.350 -0.013 0.000 0.253 132 T C 0.541 175.141 174.700 -0.165 0.000 1.134 132 T CA 0.448 62.339 62.100 -0.348 0.000 1.051 132 T CB 0.126 68.829 68.868 -0.274 0.000 0.959 132 T HN 0.408 nan 8.240 nan 0.000 0.525 133 Q N 1.106 120.860 119.800 -0.077 0.000 2.700 133 Q HA 0.177 4.509 4.340 -0.013 0.000 0.232 133 Q C 1.406 177.526 176.000 0.199 0.000 1.110 133 Q CA 0.266 56.121 55.803 0.086 0.000 1.026 133 Q CB 0.588 29.425 28.738 0.165 0.000 1.311 133 Q HN -0.029 nan 8.270 nan 0.000 0.583 134 K N -0.568 119.906 120.400 0.122 0.000 2.211 134 K HA 0.114 4.426 4.320 -0.013 0.000 0.201 134 K C 0.425 177.056 176.600 0.051 0.000 1.052 134 K CA 1.079 57.425 56.287 0.098 0.000 0.973 134 K CB 0.023 32.551 32.500 0.046 0.000 0.766 134 K HN 0.868 nan 8.250 nan 0.000 0.466 135 T N -3.301 111.228 114.554 -0.041 0.000 2.754 135 T HA 0.739 5.082 4.350 -0.013 0.000 0.296 135 T C -0.175 174.304 174.700 -0.368 0.000 1.205 135 T CA -0.737 61.239 62.100 -0.206 0.000 1.009 135 T CB 2.231 71.036 68.868 -0.105 0.000 1.368 135 T HN 0.079 nan 8.240 nan 0.000 0.509 136 G N -0.060 108.498 108.800 -0.404 0.000 2.704 136 G HA2 0.596 4.548 3.960 -0.013 0.000 0.293 136 G HA3 0.596 4.548 3.960 -0.013 0.000 0.293 136 G C -1.569 173.083 174.900 -0.413 0.000 1.421 136 G CA -0.852 43.982 45.100 -0.444 0.000 0.870 136 G HN 0.720 nan 8.290 nan 0.000 0.492 137 I N 0.697 121.050 120.570 -0.363 0.000 2.428 137 I HA 0.630 4.792 4.170 -0.013 0.000 0.296 137 I C -0.180 175.740 176.117 -0.327 0.000 0.985 137 I CA -1.040 60.137 61.300 -0.205 0.000 1.260 137 I CB 1.180 39.219 38.000 0.066 0.000 1.389 137 I HN 0.248 nan 8.210 nan 0.000 0.484 138 V N 5.863 125.682 119.914 -0.159 0.000 2.733 138 V HA 0.708 4.821 4.120 -0.013 0.000 0.306 138 V C -0.463 175.641 176.094 0.017 0.000 1.084 138 V CA -0.093 62.175 62.300 -0.054 0.000 0.905 138 V CB 2.147 33.996 31.823 0.043 0.000 1.010 138 V HN 1.013 nan 8.190 nan 0.000 0.424 139 S N 4.285 120.006 115.700 0.035 0.000 2.661 139 S HA 1.067 5.529 4.470 -0.013 0.000 0.285 139 S C -0.274 174.297 174.600 -0.047 0.000 1.138 139 S CA -0.126 58.057 58.200 -0.027 0.000 0.855 139 S CB 2.025 65.183 63.200 -0.069 0.000 1.136 139 S HN 2.109 nan 8.310 nan 0.000 0.484 140 G N -0.477 108.226 108.800 -0.162 0.000 2.317 140 G HA2 0.447 4.399 3.960 -0.013 0.000 0.293 140 G HA3 0.447 4.399 3.960 -0.013 0.000 0.293 140 G C -1.405 173.290 174.900 -0.342 0.000 1.287 140 G CA -0.704 44.284 45.100 -0.187 0.000 0.850 140 G HN 0.567 nan 8.290 nan 0.000 0.515 141 F N 1.534 121.497 119.950 0.022 0.000 2.654 141 F HA 0.431 4.950 4.527 -0.013 0.000 0.303 141 F C 1.694 177.516 175.800 0.036 0.000 1.099 141 F CA -0.009 58.004 58.000 0.021 0.000 1.270 141 F CB 0.886 39.893 39.000 0.012 0.000 1.024 141 F HN 0.642 nan 8.300 nan 0.000 0.548 142 G N 0.357 109.252 108.800 0.158 0.000 2.667 142 G HA2 0.277 4.230 3.960 -0.013 0.000 0.250 142 G HA3 0.277 4.230 3.960 -0.013 0.000 0.250 142 G C -0.016 174.950 174.900 0.110 0.000 1.212 142 G CA -0.667 44.512 45.100 0.131 0.000 0.874 142 G HN 0.141 nan 8.290 nan 0.000 0.561 143 R N -0.870 119.692 120.500 0.103 0.000 2.619 143 R HA 0.080 4.412 4.340 -0.013 0.000 0.268 143 R C 1.854 178.208 176.300 0.091 0.000 0.990 143 R CA 1.009 57.166 56.100 0.096 0.000 1.092 143 R CB 0.268 30.622 30.300 0.091 0.000 0.935 143 R HN 0.685 nan 8.270 nan 0.000 0.415 144 T N -2.083 112.534 114.554 0.104 0.000 3.081 144 T HA 0.052 4.394 4.350 -0.013 0.000 0.255 144 T C 0.343 175.148 174.700 0.174 0.000 1.113 144 T CA 0.454 62.621 62.100 0.111 0.000 1.082 144 T CB -0.096 68.831 68.868 0.097 0.000 0.939 144 T HN 0.615 nan 8.240 nan 0.000 0.506 148 K N 0.556 120.998 120.400 0.071 0.000 2.676 148 K HA 0.322 4.635 4.320 -0.013 0.000 0.205 148 K C 0.161 176.826 176.600 0.108 0.000 1.084 148 K CA 0.111 56.450 56.287 0.087 0.000 1.057 148 K CB 1.718 34.268 32.500 0.083 0.000 0.791 148 K HN 0.106 nan 8.250 nan 0.000 0.484 149 G N 0.989 109.866 108.800 0.130 0.000 2.543 149 G HA2 0.270 4.222 3.960 -0.013 0.000 0.267 149 G HA3 0.270 4.222 3.960 -0.013 0.000 0.267 149 G C -0.253 174.698 174.900 0.085 0.000 1.406 149 G CA -0.693 44.474 45.100 0.112 0.000 1.048 149 G HN 0.253 nan 8.290 nan 0.000 0.548 150 R N -1.146 119.399 120.500 0.075 0.000 2.531 150 R HA 0.543 4.875 4.340 -0.013 0.000 0.260 150 R C 0.776 177.125 176.300 0.082 0.000 1.144 150 R CA -0.579 55.562 56.100 0.069 0.000 1.171 150 R CB 0.367 30.701 30.300 0.057 0.000 1.199 150 R HN 0.437 nan 8.270 nan 0.000 0.594 151 Q N 0.468 120.318 119.800 0.085 0.000 1.893 151 Q HA 0.131 4.463 4.340 -0.013 0.000 0.752 151 Q C -0.597 175.473 176.000 0.116 0.000 0.969 151 Q CA 0.901 56.767 55.803 0.106 0.000 0.742 151 Q CB 0.132 28.932 28.738 0.103 0.000 3.246 151 Q HN 0.605 nan 8.270 nan 0.000 0.230 152 S N -2.500 113.286 115.700 0.144 0.000 2.570 152 S HA 0.262 4.725 4.470 -0.013 0.000 0.286 152 S C -0.042 174.684 174.600 0.209 0.000 1.143 152 S CA 0.008 58.306 58.200 0.163 0.000 0.921 152 S CB 0.693 63.996 63.200 0.173 0.000 1.108 152 S HN 0.669 nan 8.310 nan 0.000 0.456 153 T N 1.389 116.033 114.554 0.150 0.000 3.014 153 T HA 0.265 4.607 4.350 -0.013 0.000 0.263 153 T C 0.577 175.415 174.700 0.230 0.000 1.078 153 T CA 0.203 62.379 62.100 0.127 0.000 1.135 153 T CB -0.078 68.830 68.868 0.066 0.000 0.895 153 T HN 0.449 nan 8.240 nan 0.000 0.480 154 R N 1.382 122.012 120.500 0.217 0.000 2.368 154 R HA 0.494 4.827 4.340 -0.013 0.000 0.302 154 R C -0.648 175.723 176.300 0.119 0.000 1.002 154 R CA -0.984 55.226 56.100 0.183 0.000 0.929 154 R CB 1.414 31.759 30.300 0.076 0.000 1.073 154 R HN 0.284 nan 8.270 nan 0.000 0.464 155 L N 3.034 124.235 121.223 -0.036 0.000 2.410 155 L HA 0.179 4.511 4.340 -0.013 0.000 0.273 155 L C -0.303 176.371 176.870 -0.327 0.000 1.144 155 L CA 0.741 55.206 54.840 -0.626 0.000 0.863 155 L CB 0.254 41.895 42.059 -0.698 0.000 1.140 155 L HN 0.435 nan 8.230 nan 0.000 0.463 156 K N 5.482 125.692 120.400 -0.318 0.000 2.281 156 K HA 0.750 5.063 4.320 -0.013 0.000 0.242 156 K C -1.074 175.440 176.600 -0.144 0.000 0.971 156 K CA -0.886 55.302 56.287 -0.165 0.000 0.834 156 K CB 2.062 34.509 32.500 -0.088 0.000 1.181 156 K HN 0.688 nan 8.250 nan 0.000 0.435 157 M N 0.785 120.333 119.600 -0.087 0.000 2.267 157 M HA 0.474 4.947 4.480 -0.013 0.000 0.289 157 M C -1.595 174.690 176.300 -0.024 0.000 1.043 157 M CA -0.638 54.628 55.300 -0.056 0.000 0.928 157 M CB 1.537 34.101 32.600 -0.061 0.000 1.613 157 M HN 0.548 nan 8.290 nan 0.000 0.450 158 L N 1.960 123.177 121.223 -0.010 0.000 2.346 158 L HA 0.622 4.955 4.340 -0.013 0.000 0.274 158 L C -0.660 176.202 176.870 -0.014 0.000 1.007 158 L CA -0.386 54.454 54.840 0.001 0.000 0.818 158 L CB 1.995 44.067 42.059 0.022 0.000 1.284 158 L HN 1.016 nan 8.230 nan 0.000 0.424 159 E N 4.267 124.461 120.200 -0.010 0.000 1.963 159 E HA 0.239 4.581 4.350 -0.013 0.000 0.274 159 E C -0.991 175.590 176.600 -0.032 0.000 1.061 159 E CA -0.645 55.736 56.400 -0.032 0.000 0.847 159 E CB 0.913 30.604 29.700 -0.015 0.000 1.083 159 E HN 0.462 nan 8.360 nan 0.000 0.402 160 V N 3.375 123.253 119.914 -0.060 0.000 2.385 160 V HA 0.522 4.634 4.120 -0.013 0.000 0.269 160 V C -2.259 173.794 176.094 -0.067 0.000 1.043 160 V CA -2.120 60.177 62.300 -0.006 0.000 0.906 160 V CB 0.665 32.544 31.823 0.092 0.000 0.995 160 V HN 0.495 nan 8.190 nan 0.000 0.467 161 P HA 0.217 nan 4.420 nan 0.000 0.274 161 P C -0.904 176.400 177.300 0.007 0.000 1.231 161 P CA -0.143 62.935 63.100 -0.037 0.000 0.790 161 P CB 0.574 32.291 31.700 0.029 0.000 0.951 162 Y N 0.154 120.482 120.300 0.047 0.000 2.497 162 Y HA 0.119 4.661 4.550 -0.013 0.000 0.334 162 Y C 0.989 176.879 175.900 -0.016 0.000 1.199 162 Y CA 0.344 58.459 58.100 0.024 0.000 1.425 162 Y CB 0.259 38.688 38.460 -0.051 0.000 1.291 162 Y HN 0.045 nan 8.280 nan 0.000 0.562 163 V N 3.349 123.352 119.914 0.148 0.000 2.547 163 V HA 0.112 4.225 4.120 -0.013 0.000 0.299 163 V C -0.219 175.812 176.094 -0.106 0.000 1.040 163 V CA -1.288 60.959 62.300 -0.090 0.000 0.913 163 V CB 1.725 33.308 31.823 -0.400 0.000 0.992 163 V HN 0.754 nan 8.190 nan 0.000 0.449 164 D N 2.606 122.927 120.400 -0.132 0.000 2.488 164 D HA -0.018 4.614 4.640 -0.013 0.000 0.238 164 D C 1.260 177.490 176.300 -0.116 0.000 1.138 164 D CA 0.363 54.301 54.000 -0.104 0.000 0.873 164 D CB 0.663 41.416 40.800 -0.078 0.000 1.183 164 D HN 0.503 nan 8.370 nan 0.000 0.458 165 R N 2.580 123.028 120.500 -0.085 0.000 2.148 165 R HA -0.085 4.248 4.340 -0.013 0.000 0.227 165 R C 1.180 177.451 176.300 -0.048 0.000 1.103 165 R CA 0.936 56.999 56.100 -0.063 0.000 0.983 165 R CB 0.065 30.332 30.300 -0.055 0.000 0.874 165 R HN 0.543 nan 8.270 nan 0.000 0.451 166 N N -0.411 118.262 118.700 -0.045 0.000 2.290 166 N HA -0.049 4.683 4.740 -0.013 0.000 0.179 166 N C 1.572 177.074 175.510 -0.014 0.000 1.016 166 N CA 1.225 54.261 53.050 -0.024 0.000 0.871 166 N CB 0.046 38.521 38.487 -0.021 0.000 0.987 166 N HN 0.106 nan 8.380 nan 0.000 0.431 167 S N 0.901 116.584 115.700 -0.028 0.000 2.382 167 S HA -0.132 4.331 4.470 -0.013 0.000 0.228 167 S C 2.284 176.891 174.600 0.012 0.000 1.027 167 S CA 0.615 58.819 58.200 0.007 0.000 0.991 167 S CB -0.571 62.625 63.200 -0.006 0.000 0.823 167 S HN 0.471 nan 8.310 nan 0.000 0.469 168 c N 2.560 121.105 118.600 -0.093 0.000 2.396 168 c HA -0.176 4.387 4.570 -0.013 0.000 0.281 168 c C 2.551 176.662 174.090 0.034 0.000 1.208 168 c CA 1.382 57.656 56.329 -0.091 0.000 1.754 168 c CB -1.174 41.274 42.510 -0.104 0.000 2.044 168 c HN 0.564 nan 8.230 nan 0.000 0.449 169 K N 0.020 120.434 120.400 0.024 0.000 2.074 169 K HA -0.160 4.152 4.320 -0.013 0.000 0.209 169 K C 1.977 178.607 176.600 0.050 0.000 1.048 169 K CA 1.697 58.011 56.287 0.045 0.000 0.926 169 K CB -0.379 32.137 32.500 0.027 0.000 0.713 169 K HN 0.568 nan 8.250 nan 0.000 0.444 170 L N 0.951 122.200 121.223 0.044 0.000 2.093 170 L HA -0.180 4.152 4.340 -0.013 0.000 0.208 170 L C 2.589 179.492 176.870 0.056 0.000 1.085 170 L CA 1.328 56.192 54.840 0.040 0.000 0.755 170 L CB -0.429 41.650 42.059 0.035 0.000 0.904 170 L HN 0.296 nan 8.230 nan 0.000 0.435 171 S N -1.790 113.974 115.700 0.107 0.000 2.387 171 S HA -0.093 4.369 4.470 -0.013 0.000 0.226 171 S C 1.414 176.070 174.600 0.093 0.000 1.026 171 S CA 0.518 58.792 58.200 0.123 0.000 0.972 171 S CB -0.316 63.046 63.200 0.269 0.000 0.814 171 S HN 0.332 nan 8.310 nan 0.000 0.477 172 S N 0.574 116.344 115.700 0.117 0.000 2.612 172 S HA 0.272 4.734 4.470 -0.013 0.000 0.253 172 S C 0.686 175.294 174.600 0.013 0.000 1.346 172 S CA 0.033 58.314 58.200 0.134 0.000 0.976 172 S CB 0.484 63.818 63.200 0.224 0.000 0.949 172 S HN 0.456 nan 8.310 nan 0.000 0.584 173 S N 0.055 115.708 115.700 -0.078 0.000 2.733 173 S HA 0.399 4.862 4.470 -0.013 0.000 0.247 173 S C -1.026 172.945 174.600 -1.049 0.000 1.043 173 S CA -0.339 57.557 58.200 -0.505 0.000 1.066 173 S CB 0.064 62.908 63.200 -0.594 0.000 1.045 173 S HN 0.527 nan 8.310 nan 0.000 0.586 174 F N 0.927 120.915 119.950 0.062 0.000 2.626 174 F HA 0.526 5.045 4.527 -0.014 0.000 0.311 174 F C -0.274 175.571 175.800 0.074 0.000 1.088 174 F CA -1.524 56.470 58.000 -0.010 0.000 0.949 174 F CB 0.608 39.490 39.000 -0.197 0.000 1.322 174 F HN -0.152 nan 8.300 nan 0.000 0.461 175 I N 3.623 124.305 120.570 0.187 0.000 2.752 175 I HA -0.006 4.156 4.170 -0.013 0.000 0.287 175 I C 0.147 176.399 176.117 0.225 0.000 1.188 175 I CA 0.163 61.549 61.300 0.143 0.000 1.427 175 I CB 0.140 38.185 38.000 0.075 0.000 1.365 175 I HN 0.294 nan 8.210 nan 0.000 0.585 176 I N 5.945 126.626 120.570 0.185 0.000 2.377 176 I HA 0.083 4.245 4.170 -0.013 0.000 0.282 176 I C 0.998 177.181 176.117 0.111 0.000 1.091 176 I CA -0.328 61.091 61.300 0.198 0.000 1.207 176 I CB 0.130 38.211 38.000 0.136 0.000 1.429 176 I HN 0.627 nan 8.210 nan 0.000 0.491 177 T N 2.446 117.058 114.554 0.098 0.000 2.680 177 T HA 0.035 4.377 4.350 -0.013 0.000 0.314 177 T C 1.291 175.982 174.700 -0.014 0.000 1.045 177 T CA -0.121 61.989 62.100 0.017 0.000 1.025 177 T CB 0.725 69.572 68.868 -0.035 0.000 1.000 177 T HN 0.490 nan 8.240 nan 0.000 0.535 178 Q N 0.762 120.519 119.800 -0.071 0.000 2.197 178 Q HA -0.064 4.268 4.340 -0.013 0.000 0.207 178 Q C 0.812 176.748 176.000 -0.107 0.000 0.984 178 Q CA 1.376 57.125 55.803 -0.091 0.000 0.869 178 Q CB -0.407 28.256 28.738 -0.126 0.000 0.906 178 Q HN 0.607 nan 8.270 nan 0.000 0.426 179 N N 0.486 119.093 118.700 -0.155 0.000 3.250 179 N HA 0.264 4.996 4.740 -0.013 0.000 0.307 179 N C -0.576 174.983 175.510 0.082 0.000 1.355 179 N CA 0.316 53.319 53.050 -0.079 0.000 1.192 179 N CB 0.200 38.600 38.487 -0.145 0.000 1.478 179 N HN 0.274 nan 8.380 nan 0.000 0.543 180 M N 0.434 120.096 119.600 0.105 0.000 2.790 180 M HA 0.408 4.880 4.480 -0.013 0.000 0.272 180 M C -1.879 174.526 176.300 0.174 0.000 1.168 180 M CA -0.889 54.471 55.300 0.101 0.000 0.829 180 M CB 2.467 35.140 32.600 0.123 0.000 1.675 180 M HN 0.100 nan 8.290 nan 0.000 0.505 181 F N -0.946 119.005 119.950 0.001 0.000 2.708 181 F HA 0.723 5.243 4.527 -0.012 0.000 0.309 181 F C -1.632 174.164 175.800 -0.008 0.000 1.120 181 F CA -1.213 56.775 58.000 -0.019 0.000 0.978 181 F CB 0.372 39.356 39.000 -0.027 0.000 1.283 181 F HN 0.560 nan 8.300 nan 0.000 0.439 182 c N 2.544 121.263 118.600 0.198 0.000 2.443 182 c HA 0.979 5.541 4.570 -0.013 0.000 0.369 182 c C 0.369 174.645 174.090 0.310 0.000 1.241 182 c CA 0.609 56.984 56.329 0.078 0.000 2.413 182 c CB 0.510 42.944 42.510 -0.126 0.000 2.451 182 c HN 1.227 nan 8.230 nan 0.000 0.595 183 A N 1.225 124.208 122.820 0.272 0.000 2.583 183 A HA 0.788 5.100 4.320 -0.013 0.000 0.298 183 A C -0.238 177.551 177.584 0.341 0.000 1.055 183 A CA 0.411 52.667 52.037 0.366 0.000 0.714 183 A CB 0.555 19.893 19.000 0.565 0.000 1.277 183 A HN 2.334 nan 8.150 nan 0.000 0.406 184 G N 0.222 109.188 108.800 0.277 0.000 2.253 184 G HA2 0.365 4.318 3.960 -0.013 0.000 0.190 184 G HA3 0.365 4.318 3.960 -0.013 0.000 0.190 184 G C 1.332 176.389 174.900 0.261 0.000 1.274 184 G CA 1.130 46.381 45.100 0.252 0.000 1.275 184 G HN 2.431 nan 8.290 nan 0.000 0.518 185 T N -0.491 114.028 114.554 -0.057 0.000 2.996 185 T HA -0.365 3.978 4.350 -0.013 0.000 0.248 185 T C 1.226 175.911 174.700 -0.024 0.000 1.016 185 T CA 2.631 64.707 62.100 -0.041 0.000 1.171 185 T CB -0.695 68.162 68.868 -0.017 0.000 0.811 185 T HN 0.780 nan 8.240 nan 0.000 0.502 186 K N 1.836 122.233 120.400 -0.005 0.000 2.472 186 K HA -0.023 4.290 4.320 -0.013 0.000 0.280 186 K C 0.355 176.954 176.600 -0.001 0.000 1.028 186 K CA 0.002 56.292 56.287 0.006 0.000 1.045 186 K CB 0.269 32.782 32.500 0.021 0.000 0.902 186 K HN 0.326 nan 8.250 nan 0.000 0.478 187 Q N 4.010 123.812 119.800 0.003 0.000 3.107 187 Q HA -0.004 4.328 4.340 -0.013 0.000 0.268 187 Q C -0.944 175.062 176.000 0.010 0.000 1.382 187 Q CA 0.835 56.638 55.803 -0.000 0.000 0.927 187 Q CB -0.155 28.593 28.738 0.017 0.000 1.755 187 Q HN 0.475 nan 8.270 nan 0.000 0.545 188 E N 1.075 121.281 120.200 0.010 0.000 2.291 188 E HA 0.419 4.762 4.350 -0.013 0.000 0.276 188 E C -1.367 175.252 176.600 0.032 0.000 0.896 188 E CA -0.494 55.920 56.400 0.025 0.000 0.774 188 E CB 1.753 31.473 29.700 0.032 0.000 1.227 188 E HN 0.168 nan 8.360 nan 0.000 0.413 189 D N 0.883 121.304 120.400 0.035 0.000 2.912 189 D HA 0.343 4.975 4.640 -0.013 0.000 0.263 189 D C -1.304 175.024 176.300 0.047 0.000 1.152 189 D CA -0.316 53.713 54.000 0.048 0.000 0.728 189 D CB 1.031 41.842 40.800 0.017 0.000 1.337 189 D HN 0.464 nan 8.370 nan 0.000 0.435 190 A N 0.370 123.229 122.820 0.064 0.000 2.325 190 A HA 0.642 4.954 4.320 -0.013 0.000 0.260 190 A C 0.466 178.071 177.584 0.035 0.000 1.133 190 A CA 0.350 52.425 52.037 0.064 0.000 0.801 190 A CB 0.211 19.259 19.000 0.080 0.000 1.092 190 A HN 0.938 nan 8.150 nan 0.000 0.504 191 c N -2.513 116.118 118.600 0.050 0.000 3.230 191 c HA 0.473 5.036 4.570 -0.013 0.000 0.376 191 c C -0.313 173.826 174.090 0.081 0.000 1.956 191 c CA -0.390 55.970 56.329 0.051 0.000 1.141 191 c CB 0.245 42.782 42.510 0.045 0.000 2.302 191 c HN 1.075 nan 8.230 nan 0.000 0.422 192 Q N 0.366 120.217 119.800 0.086 0.000 2.304 192 Q HA 0.371 4.704 4.340 -0.013 0.000 0.301 192 Q C 1.092 177.166 176.000 0.123 0.000 1.063 192 Q CA 1.818 57.687 55.803 0.110 0.000 0.947 192 Q CB 0.294 29.092 28.738 0.100 0.000 1.201 192 Q HN 1.880 nan 8.270 nan 0.000 0.389 193 G N 3.639 112.527 108.800 0.147 0.000 2.179 193 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.260 193 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.260 193 G C 0.278 175.254 174.900 0.126 0.000 0.977 193 G CA 0.326 45.514 45.100 0.147 0.000 0.641 193 G HN 0.781 nan 8.290 nan 0.000 0.533 194 D N 0.511 120.982 120.400 0.119 0.000 2.379 194 D HA 0.203 4.835 4.640 -0.013 0.000 0.208 194 D C 1.282 177.648 176.300 0.109 0.000 1.065 194 D CA 0.524 54.588 54.000 0.106 0.000 0.848 194 D CB 0.237 41.098 40.800 0.101 0.000 0.949 194 D HN 0.346 nan 8.370 nan 0.000 0.509 195 S N -0.431 115.344 115.700 0.124 0.000 2.558 195 S HA 0.299 4.761 4.470 -0.013 0.000 0.291 195 S C 1.583 176.190 174.600 0.011 0.000 1.306 195 S CA 0.814 59.087 58.200 0.122 0.000 1.056 195 S CB 1.009 64.342 63.200 0.221 0.000 0.836 195 S HN 0.462 nan 8.310 nan 0.000 0.504 196 G N 2.191 110.996 108.800 0.008 0.000 2.304 196 G HA2 -0.225 3.727 3.960 -0.013 0.000 0.252 196 G HA3 -0.225 3.727 3.960 -0.013 0.000 0.252 196 G C 0.525 175.460 174.900 0.058 0.000 1.014 196 G CA 0.062 45.150 45.100 -0.020 0.000 0.619 196 G HN 1.200 nan 8.290 nan 0.000 0.525 197 G N 1.636 110.490 108.800 0.089 0.000 2.647 197 G HA2 0.425 4.378 3.960 -0.013 0.000 0.234 197 G HA3 0.425 4.378 3.960 -0.013 0.000 0.234 197 G C -1.383 173.615 174.900 0.164 0.000 1.252 197 G CA 0.353 45.525 45.100 0.119 0.000 0.846 197 G HN 0.488 nan 8.290 nan 0.000 0.589 198 P HA 0.111 nan 4.420 nan 0.000 0.277 198 P C -0.870 176.535 177.300 0.174 0.000 1.240 198 P CA -0.135 63.075 63.100 0.183 0.000 0.798 198 P CB 1.230 33.065 31.700 0.224 0.000 0.979 199 H N 2.621 121.722 119.070 0.052 0.000 2.866 199 H HA 0.368 4.917 4.556 -0.012 0.000 0.287 199 H C -1.065 174.261 175.328 -0.003 0.000 1.106 199 H CA -0.594 55.418 56.048 -0.061 0.000 1.396 199 H CB 0.752 30.368 29.762 -0.243 0.000 1.469 199 H HN 0.169 nan 8.280 nan 0.000 0.500 200 V N 2.677 122.548 119.914 -0.071 0.000 2.732 200 V HA 0.680 4.793 4.120 -0.013 0.000 0.310 200 V C 0.032 176.124 176.094 -0.002 0.000 1.053 200 V CA -0.678 61.624 62.300 0.004 0.000 0.957 200 V CB 1.787 33.559 31.823 -0.085 0.000 1.018 200 V HN 0.622 nan 8.190 nan 0.000 0.452 201 T N 3.516 118.111 114.554 0.069 0.000 2.807 201 T HA 0.506 4.849 4.350 -0.013 0.000 0.279 201 T C -0.307 174.372 174.700 -0.034 0.000 0.993 201 T CA -0.465 61.653 62.100 0.031 0.000 0.970 201 T CB 1.319 70.247 68.868 0.100 0.000 0.950 201 T HN 0.927 nan 8.240 nan 0.000 0.441 202 R N 2.588 122.953 120.500 -0.225 0.000 2.404 202 R HA 0.569 4.901 4.340 -0.013 0.000 0.291 202 R C -1.601 174.666 176.300 -0.055 0.000 1.025 202 R CA -0.519 55.250 56.100 -0.552 0.000 0.991 202 R CB 0.535 30.285 30.300 -0.916 0.000 1.053 202 R HN 0.583 nan 8.270 nan 0.000 0.479 203 F N 4.713 124.579 119.950 -0.139 0.000 3.164 203 F HA 0.255 4.775 4.527 -0.012 0.000 0.375 203 F C -0.983 174.860 175.800 0.072 0.000 1.257 203 F CA -0.627 57.399 58.000 0.043 0.000 1.171 203 F CB 0.639 39.776 39.000 0.228 0.000 1.588 203 F HN 0.773 nan 8.300 nan 0.000 0.604 204 K N 5.319 125.503 120.400 -0.360 0.000 3.239 204 K HA -0.190 4.123 4.320 -0.013 0.000 0.270 204 K C -0.342 176.186 176.600 -0.120 0.000 1.083 204 K CA 0.966 57.063 56.287 -0.316 0.000 0.782 204 K CB -1.070 31.141 32.500 -0.481 0.000 1.290 204 K HN 0.859 nan 8.250 nan 0.000 0.474 205 D N -2.020 118.332 120.400 -0.079 0.000 2.983 205 D HA -0.154 4.478 4.640 -0.013 0.000 0.225 205 D C -0.431 175.938 176.300 0.115 0.000 1.174 205 D CA 1.978 56.001 54.000 0.039 0.000 0.831 205 D CB -1.081 39.748 40.800 0.049 0.000 1.104 205 D HN 0.480 nan 8.370 nan 0.000 0.421 206 T N 0.287 114.853 114.554 0.020 0.000 2.881 206 T HA 0.479 4.822 4.350 -0.013 0.000 0.290 206 T C -0.546 174.082 174.700 -0.119 0.000 1.000 206 T CA -0.580 61.538 62.100 0.029 0.000 0.978 206 T CB 1.388 70.231 68.868 -0.042 0.000 0.997 206 T HN -0.108 nan 8.240 nan 0.000 0.443 207 Y N 1.616 121.684 120.300 -0.385 0.000 2.360 207 Y HA 0.684 5.226 4.550 -0.013 0.000 0.337 207 Y C -0.398 175.074 175.900 -0.713 0.000 1.039 207 Y CA -1.638 56.193 58.100 -0.450 0.000 1.109 207 Y CB 0.858 38.947 38.460 -0.618 0.000 1.201 207 Y HN 0.537 nan 8.280 nan 0.000 0.458 208 F N 0.721 120.647 119.950 -0.039 0.000 2.508 208 F HA 0.480 4.999 4.527 -0.013 0.000 0.325 208 F C -0.161 175.606 175.800 -0.055 0.000 1.090 208 F CA -1.353 56.631 58.000 -0.026 0.000 0.945 208 F CB 1.473 40.528 39.000 0.091 0.000 1.156 208 F HN 0.045 nan 8.300 nan 0.000 0.463 209 V N 2.115 122.100 119.914 0.119 0.000 2.324 209 V HA 0.031 4.143 4.120 -0.013 0.000 0.244 209 V C 0.742 176.947 176.094 0.186 0.000 1.144 209 V CA 0.249 62.608 62.300 0.097 0.000 1.158 209 V CB -0.639 31.236 31.823 0.086 0.000 1.254 209 V HN 0.902 nan 8.190 nan 0.000 0.492 210 T N 0.494 115.181 114.554 0.222 0.000 3.287 210 T HA 0.575 4.918 4.350 -0.013 0.000 0.253 210 T C 0.512 175.390 174.700 0.297 0.000 0.975 210 T CA 0.124 62.359 62.100 0.225 0.000 0.912 210 T CB 0.029 69.014 68.868 0.196 0.000 1.071 210 T HN 1.065 nan 8.240 nan 0.000 0.578 211 G N 0.834 109.811 108.800 0.294 0.000 2.318 211 G HA2 0.339 4.292 3.960 -0.013 0.000 0.302 211 G HA3 0.339 4.292 3.960 -0.013 0.000 0.302 211 G C -1.414 173.630 174.900 0.239 0.000 1.633 211 G CA -1.208 44.061 45.100 0.282 0.000 0.965 211 G HN 0.405 nan 8.290 nan 0.000 0.698 212 I N 1.425 122.121 120.570 0.211 0.000 2.354 212 I HA 0.326 4.488 4.170 -0.013 0.000 0.292 212 I C 0.788 177.069 176.117 0.273 0.000 0.989 212 I CA -1.194 60.230 61.300 0.207 0.000 1.188 212 I CB 1.910 39.986 38.000 0.127 0.000 1.342 212 I HN 0.300 nan 8.210 nan 0.000 0.457 213 V N 5.736 125.851 119.914 0.335 0.000 2.506 213 V HA -0.083 4.030 4.120 -0.013 0.000 0.296 213 V C 0.936 177.110 176.094 0.133 0.000 1.004 213 V CA 0.797 63.262 62.300 0.276 0.000 1.150 213 V CB 0.651 32.613 31.823 0.232 0.000 0.911 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.324 121.040 115.700 0.026 0.000 2.998 214 S HA 0.353 4.815 4.470 -0.013 0.000 0.208 214 S C 0.048 174.886 174.600 0.396 0.000 0.876 214 S CA 0.079 58.423 58.200 0.239 0.000 0.836 214 S CB 0.470 63.832 63.200 0.270 0.000 0.817 214 S HN 0.873 nan 8.310 nan 0.000 0.631 215 W N -0.170 121.135 121.300 0.010 0.000 2.961 215 W HA 0.678 5.335 4.660 -0.005 0.000 0.368 215 W C -0.588 175.874 176.519 -0.096 0.000 1.213 215 W CA -0.640 56.714 57.345 0.016 0.000 1.173 215 W CB 0.394 29.899 29.460 0.074 0.000 1.487 215 W HN 0.549 nan 8.180 nan 0.000 0.585 216 G N 0.191 109.126 108.800 0.226 0.000 2.632 216 G HA2 0.429 4.381 3.960 -0.013 0.000 0.292 216 G HA3 0.429 4.381 3.960 -0.013 0.000 0.292 216 G C -2.078 172.947 174.900 0.209 0.000 1.465 216 G CA -0.900 44.232 45.100 0.053 0.000 0.824 216 G HN 0.392 nan 8.290 nan 0.000 0.509 217 E N 0.680 120.983 120.200 0.172 0.000 2.026 217 E HA 0.487 4.829 4.350 -0.013 0.000 0.253 217 E C 0.732 177.376 176.600 0.074 0.000 1.056 217 E CA 0.542 57.043 56.400 0.168 0.000 0.927 217 E CB 0.867 30.703 29.700 0.226 0.000 1.172 217 E HN 1.389 nan 8.360 nan 0.000 0.445 221 A N 2.400 125.182 122.820 -0.065 0.000 2.872 221 A HA -0.217 4.095 4.320 -0.013 0.000 0.273 221 A C 1.049 178.581 177.584 -0.087 0.000 1.442 221 A CA 1.882 53.876 52.037 -0.072 0.000 0.801 221 A CB -1.314 17.644 19.000 -0.070 0.000 1.031 221 A HN 0.910 nan 8.150 nan 0.000 0.582 222 R N -0.737 119.710 120.500 -0.088 0.000 0.619 222 R HA 0.393 4.725 4.340 -0.013 0.000 0.051 222 R C 1.993 178.224 176.300 -0.115 0.000 0.553 222 R CA 0.144 56.193 56.100 -0.084 0.000 2.162 222 R CB -0.653 29.610 30.300 -0.061 0.000 0.537 222 R HN 1.335 nan 8.270 nan 0.000 0.796 223 G N 1.786 110.457 108.800 -0.214 0.000 2.414 223 G HA2 -0.300 3.653 3.960 -0.013 0.000 0.340 223 G HA3 -0.300 3.653 3.960 -0.013 0.000 0.340 223 G C -0.257 174.456 174.900 -0.312 0.000 0.922 223 G CA 1.321 46.281 45.100 -0.234 0.000 0.725 223 G HN 0.153 nan 8.290 nan 0.000 0.516 224 K N -1.035 119.131 120.400 -0.389 0.000 2.318 224 K HA 0.675 4.988 4.320 -0.013 0.000 0.249 224 K C -0.702 175.604 176.600 -0.490 0.000 0.942 224 K CA -0.960 55.151 56.287 -0.295 0.000 0.808 224 K CB 1.579 34.009 32.500 -0.117 0.000 1.189 224 K HN 0.131 nan 8.250 nan 0.000 0.428 225 Y N -0.926 119.343 120.300 -0.050 0.000 2.730 225 Y HA 0.603 5.145 4.550 -0.013 0.000 0.325 225 Y C 0.992 176.793 175.900 -0.166 0.000 1.132 225 Y CA -0.933 57.122 58.100 -0.075 0.000 1.206 225 Y CB 1.450 39.876 38.460 -0.057 0.000 1.390 225 Y HN 0.664 nan 8.280 nan 0.000 0.555 226 G N 1.313 110.118 108.800 0.010 0.000 2.370 226 G HA2 0.549 4.501 3.960 -0.013 0.000 0.317 226 G HA3 0.549 4.501 3.960 -0.013 0.000 0.317 226 G C -1.243 173.331 174.900 -0.544 0.000 1.162 226 G CA -0.447 44.485 45.100 -0.281 0.000 0.922 226 G HN 0.282 nan 8.290 nan 0.000 0.454 227 I N 2.629 122.682 120.570 -0.863 0.000 2.312 227 I HA 0.332 4.495 4.170 -0.013 0.000 0.291 227 I C -0.422 175.102 176.117 -0.988 0.000 1.031 227 I CA -1.377 59.309 61.300 -1.024 0.000 1.293 227 I CB -0.105 36.784 38.000 -1.852 0.000 1.403 227 I HN 0.355 nan 8.210 nan 0.000 0.484 228 Y N 3.429 123.291 120.300 -0.730 0.000 2.568 228 Y HA 0.441 4.985 4.550 -0.012 0.000 0.327 228 Y C 1.063 176.608 175.900 -0.591 0.000 1.163 228 Y CA -0.663 57.006 58.100 -0.719 0.000 1.219 228 Y CB 1.198 38.962 38.460 -1.159 0.000 1.308 228 Y HN 0.406 nan 8.280 nan 0.000 0.503 229 T N 1.266 115.766 114.554 -0.090 0.000 2.856 229 T HA 0.162 4.504 4.350 -0.013 0.000 0.292 229 T C -0.228 174.600 174.700 0.214 0.000 0.980 229 T CA -0.888 61.263 62.100 0.085 0.000 1.091 229 T CB 0.479 69.423 68.868 0.127 0.000 0.936 229 T HN 0.355 nan 8.240 nan 0.000 0.503 230 K N 3.660 124.271 120.400 0.351 0.000 2.127 230 K HA 0.218 4.530 4.320 -0.013 0.000 0.261 230 K C 1.146 177.959 176.600 0.356 0.000 1.129 230 K CA -0.268 56.280 56.287 0.435 0.000 0.993 230 K CB -0.349 32.318 32.500 0.277 0.000 1.410 230 K HN 0.391 nan 8.250 nan 0.000 0.380 231 V N 2.357 122.488 119.914 0.360 0.000 2.278 231 V HA -0.364 3.748 4.120 -0.013 0.000 0.251 231 V C 2.348 178.589 176.094 0.244 0.000 1.062 231 V CA 2.583 65.083 62.300 0.333 0.000 1.038 231 V CB -0.866 31.115 31.823 0.264 0.000 0.646 231 V HN 0.951 nan 8.190 nan 0.000 0.447 232 T N -0.965 113.666 114.554 0.127 0.000 2.778 232 T HA -0.225 4.118 4.350 -0.013 0.000 0.269 232 T C 1.752 176.456 174.700 0.006 0.000 1.050 232 T CA 1.604 63.731 62.100 0.046 0.000 1.137 232 T CB -0.552 68.290 68.868 -0.044 0.000 0.860 232 T HN 0.550 nan 8.240 nan 0.000 0.468 233 A N -0.094 122.691 122.820 -0.058 0.000 2.119 233 A HA 0.353 4.665 4.320 -0.013 0.000 0.217 233 A C 1.612 178.939 177.584 -0.428 0.000 1.153 233 A CA 0.476 52.348 52.037 -0.275 0.000 0.692 233 A CB -0.653 18.086 19.000 -0.435 0.000 0.799 233 A HN 0.552 nan 8.150 nan 0.000 0.458 234 F N -1.195 118.836 119.950 0.136 0.000 2.720 234 F HA 0.217 4.736 4.527 -0.013 0.000 0.301 234 F C 1.624 177.590 175.800 0.275 0.000 1.103 234 F CA -0.671 57.455 58.000 0.210 0.000 1.291 234 F CB 0.041 39.148 39.000 0.178 0.000 1.086 234 F HN -0.025 nan 8.300 nan 0.000 0.592 235 L N 0.893 122.306 121.223 0.317 0.000 2.054 235 L HA -0.407 3.926 4.340 -0.013 0.000 0.240 235 L C 2.309 179.327 176.870 0.246 0.000 1.107 235 L CA 2.152 57.141 54.840 0.248 0.000 0.833 235 L CB -1.401 40.749 42.059 0.153 0.000 0.929 235 L HN 0.193 nan 8.230 nan 0.000 0.447 236 K N -1.817 118.706 120.400 0.205 0.000 2.144 236 K HA -0.280 4.032 4.320 -0.013 0.000 0.209 236 K C 1.893 178.626 176.600 0.223 0.000 1.047 236 K CA 2.171 58.562 56.287 0.173 0.000 0.927 236 K CB -0.402 32.185 32.500 0.146 0.000 0.716 236 K HN 0.442 nan 8.250 nan 0.000 0.454 237 W N 1.357 122.746 121.300 0.148 0.000 2.378 237 W HA -0.166 4.486 4.660 -0.012 0.000 0.313 237 W C 1.654 178.223 176.519 0.082 0.000 1.197 237 W CA 1.136 58.567 57.345 0.144 0.000 1.304 237 W CB -0.248 29.391 29.460 0.298 0.000 1.148 237 W HN -0.103 nan 8.180 nan 0.000 0.494 238 I N 1.190 121.992 120.570 0.386 0.000 2.194 238 I HA -0.348 3.815 4.170 -0.013 0.000 0.246 238 I C 1.922 177.981 176.117 -0.096 0.000 1.093 238 I CA 2.170 63.550 61.300 0.134 0.000 1.355 238 I CB -1.143 36.995 38.000 0.230 0.000 1.046 238 I HN -0.054 nan 8.210 nan 0.000 0.413 239 D N 0.100 120.487 120.400 -0.022 0.000 2.087 239 D HA -0.207 4.425 4.640 -0.013 0.000 0.192 239 D C 2.306 178.509 176.300 -0.161 0.000 0.993 239 D CA 1.164 55.120 54.000 -0.073 0.000 0.828 239 D CB -0.250 40.545 40.800 -0.009 0.000 0.968 239 D HN 0.146 nan 8.370 nan 0.000 0.448 240 R N 0.115 120.519 120.500 -0.160 0.000 2.341 240 R HA -0.031 4.302 4.340 -0.013 0.000 0.213 240 R C 1.039 177.121 176.300 -0.363 0.000 1.082 240 R CA 0.861 56.832 56.100 -0.214 0.000 1.017 240 R CB 0.086 30.283 30.300 -0.172 0.000 0.860 240 R HN 0.081 nan 8.270 nan 0.000 0.473 241 S N -0.296 115.108 115.700 -0.492 0.000 2.497 241 S HA 0.148 4.611 4.470 -0.013 0.000 0.221 241 S C 1.199 175.471 174.600 -0.547 0.000 1.037 241 S CA 0.014 57.853 58.200 -0.601 0.000 0.920 241 S CB 0.406 63.053 63.200 -0.923 0.000 0.800 241 S HN 0.275 nan 8.310 nan 0.000 0.505 242 M N 1.396 120.632 119.600 -0.607 0.000 2.654 242 M HA 0.199 4.671 4.480 -0.013 0.000 0.217 242 M C 0.283 176.338 176.300 -0.408 0.000 1.183 242 M CA 0.518 55.234 55.300 -0.973 0.000 0.991 242 M CB -0.092 32.061 32.600 -0.745 0.000 1.749 242 M HN 0.002 nan 8.290 nan 0.000 0.475 243 K N -0.203 120.051 120.400 -0.242 0.000 2.517 243 K HA 0.237 4.549 4.320 -0.013 0.000 0.210 243 K C -0.142 176.416 176.600 -0.070 0.000 1.166 243 K CA 0.183 56.411 56.287 -0.098 0.000 1.030 243 K CB 0.682 33.121 32.500 -0.101 0.000 0.974 243 K HN 0.179 nan 8.250 nan 0.000 0.585 244 T N 1.876 116.372 114.554 -0.097 0.000 0.561 244 T HA -0.184 4.159 4.350 -0.013 0.000 0.771 244 T C -0.345 174.291 174.700 -0.106 0.000 0.992 244 T CA 0.787 62.851 62.100 -0.059 0.000 4.065 244 T CB -0.216 68.664 68.868 0.020 0.000 2.296 244 T HN 0.520 nan 8.240 nan 0.000 0.396 245 R N 0.000 120.413 120.500 -0.145 0.000 2.786 245 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 245 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 245 R CB 0.000 30.194 30.300 -0.176 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535