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 1ezq_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.078 176.117 -0.066 0.000 1.063 16 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 17 V N 3.479 123.361 119.914 -0.053 0.000 2.472 17 V HA 0.659 4.779 4.120 0.000 0.000 0.290 17 V C 1.258 177.320 176.094 -0.053 0.000 1.037 17 V CA 0.256 62.507 62.300 -0.081 0.000 0.908 17 V CB 1.426 33.227 31.823 -0.037 0.000 0.985 17 V HN 1.124 nan 8.190 nan 0.000 0.454 18 G N 3.357 112.118 108.800 -0.066 0.000 2.296 18 G HA2 -0.204 3.756 3.960 0.000 0.000 0.282 18 G HA3 -0.204 3.756 3.960 0.000 0.000 0.282 18 G C 0.664 175.550 174.900 -0.025 0.000 1.014 18 G CA 0.632 45.716 45.100 -0.027 0.000 0.812 18 G HN 1.301 nan 8.290 nan 0.000 0.508 19 G N -1.359 107.417 108.800 -0.040 0.000 2.873 19 G HA2 0.565 4.525 3.960 0.000 0.000 0.170 19 G HA3 0.565 4.525 3.960 0.000 0.000 0.170 19 G C 0.061 174.941 174.900 -0.033 0.000 1.608 19 G CA 0.398 45.478 45.100 -0.034 0.000 1.084 19 G HN 0.645 nan 8.290 nan 0.000 0.563 20 Q N -1.587 118.188 119.800 -0.041 0.000 2.462 20 Q HA 0.355 4.695 4.340 0.000 0.000 0.285 20 Q C -1.318 174.648 176.000 -0.057 0.000 1.035 20 Q CA -0.561 55.219 55.803 -0.038 0.000 0.799 20 Q CB 2.826 31.548 28.738 -0.028 0.000 1.452 20 Q HN 0.573 nan 8.270 nan 0.000 0.404 21 E N 0.277 120.445 120.200 -0.053 0.000 2.360 21 E HA 0.143 4.493 4.350 0.000 0.000 0.269 21 E C -0.934 175.619 176.600 -0.079 0.000 1.022 21 E CA -0.217 56.142 56.400 -0.068 0.000 0.887 21 E CB 0.652 30.323 29.700 -0.047 0.000 0.990 21 E HN 0.487 nan 8.360 nan 0.000 0.426 22 c N 5.494 124.027 118.600 -0.112 0.000 2.566 22 c HA 0.160 4.730 4.570 0.000 0.000 0.393 22 c C 0.337 174.365 174.090 -0.102 0.000 1.309 22 c CA -0.663 55.592 56.329 -0.123 0.000 1.801 22 c CB -0.662 41.745 42.510 -0.173 0.000 2.493 22 c HN 0.542 nan 8.230 nan 0.000 0.575 23 K N 1.943 122.289 120.400 -0.090 0.000 2.102 23 K HA 0.175 4.495 4.320 0.000 0.000 0.244 23 K C 0.063 176.607 176.600 -0.094 0.000 1.021 23 K CA -0.575 55.668 56.287 -0.074 0.000 0.913 23 K CB 0.266 32.733 32.500 -0.055 0.000 1.062 23 K HN 0.616 nan 8.250 nan 0.000 0.485 24 D N 0.360 120.715 120.400 -0.075 0.000 2.661 24 D HA 0.033 4.673 4.640 0.000 0.000 0.244 24 D C 0.902 177.135 176.300 -0.111 0.000 1.196 24 D CA 1.995 55.947 54.000 -0.081 0.000 0.881 24 D CB -0.181 40.586 40.800 -0.055 0.000 1.141 24 D HN 0.651 nan 8.370 nan 0.000 0.530 25 G N 3.402 112.111 108.800 -0.151 0.000 2.155 25 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 25 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 25 G C 0.988 175.710 174.900 -0.296 0.000 0.983 25 G CA 0.564 45.540 45.100 -0.207 0.000 0.676 25 G HN 0.599 nan 8.290 nan 0.000 0.528 26 E N -1.130 118.898 120.200 -0.286 0.000 2.122 26 E HA 0.060 4.410 4.350 0.000 0.000 0.190 26 E C 0.984 177.260 176.600 -0.539 0.000 0.977 26 E CA 1.194 57.403 56.400 -0.319 0.000 0.820 26 E CB 0.040 29.627 29.700 -0.188 0.000 0.770 26 E HN 0.574 nan 8.360 nan 0.000 0.462 27 c N 1.816 120.068 118.600 -0.579 0.000 3.163 27 c HA 0.261 4.832 4.570 0.000 0.000 0.228 27 c C -1.603 171.912 174.090 -0.959 0.000 1.593 27 c CA -1.157 54.685 56.329 -0.813 0.000 1.489 27 c CB -0.159 42.129 42.510 -0.370 0.000 2.294 27 c HN 0.294 nan 8.230 nan 0.000 0.508 28 P HA -0.087 nan 4.420 nan 0.000 0.230 28 P C 0.660 177.656 177.300 -0.507 0.000 1.158 28 P CA 1.227 63.894 63.100 -0.720 0.000 0.769 28 P CB -0.030 31.305 31.700 -0.609 0.000 0.807 29 W N -0.520 120.719 121.300 -0.101 0.000 3.290 29 W HA 0.406 5.066 4.660 -0.000 0.000 0.287 29 W C 0.607 177.116 176.519 -0.018 0.000 1.288 29 W CA -0.690 56.613 57.345 -0.070 0.000 1.725 29 W CB -1.454 27.962 29.460 -0.074 0.000 1.103 29 W HN -0.111 nan 8.180 nan 0.000 0.670 30 Q N 2.506 122.323 119.800 0.029 0.000 2.296 30 Q HA 0.508 4.849 4.340 0.000 0.000 0.262 30 Q C -0.318 175.743 176.000 0.103 0.000 0.981 30 Q CA 0.150 56.010 55.803 0.096 0.000 0.905 30 Q CB 0.978 29.724 28.738 0.012 0.000 1.186 30 Q HN 0.228 nan 8.270 nan 0.000 0.399 31 A N 3.847 126.745 122.820 0.130 0.000 2.350 31 A HA 0.839 5.159 4.320 0.000 0.000 0.318 31 A C -1.749 175.903 177.584 0.114 0.000 1.132 31 A CA -0.771 51.333 52.037 0.111 0.000 0.811 31 A CB 1.364 20.425 19.000 0.101 0.000 1.313 31 A HN 0.729 nan 8.150 nan 0.000 0.454 32 L N 0.681 121.946 121.223 0.070 0.000 2.438 32 L HA 0.572 4.912 4.340 0.000 0.000 0.270 32 L C -1.475 175.364 176.870 -0.051 0.000 0.972 32 L CA -0.217 54.629 54.840 0.010 0.000 0.831 32 L CB 1.588 43.629 42.059 -0.032 0.000 1.273 32 L HN 0.613 nan 8.230 nan 0.000 0.405 33 L N 6.405 127.515 121.223 -0.188 0.000 2.290 33 L HA 0.499 4.839 4.340 0.000 0.000 0.284 33 L C 0.005 176.701 176.870 -0.289 0.000 1.078 33 L CA -0.496 54.196 54.840 -0.247 0.000 0.815 33 L CB 0.942 42.597 42.059 -0.673 0.000 1.162 33 L HN 0.580 nan 8.230 nan 0.000 0.435 34 I N 0.693 121.306 120.570 0.073 0.000 2.530 34 I HA 0.485 4.655 4.170 0.000 0.000 0.297 34 I C -0.671 175.691 176.117 0.408 0.000 1.011 34 I CA -0.748 60.672 61.300 0.200 0.000 1.107 34 I CB 1.864 39.919 38.000 0.090 0.000 1.285 34 I HN 0.554 nan 8.210 nan 0.000 0.436 35 N N 4.661 123.611 118.700 0.417 0.000 2.405 35 N HA 0.108 4.848 4.740 0.000 0.000 0.269 35 N C 0.825 176.428 175.510 0.155 0.000 1.249 35 N CA -0.442 52.778 53.050 0.282 0.000 0.974 35 N CB 0.253 38.811 38.487 0.118 0.000 1.204 35 N HN 0.627 nan 8.380 nan 0.000 0.565 36 E N -0.878 119.383 120.200 0.100 0.000 2.273 36 E HA -0.236 4.114 4.350 0.000 0.000 0.198 36 E C 0.204 176.831 176.600 0.045 0.000 1.002 36 E CA 1.246 57.682 56.400 0.060 0.000 0.828 36 E CB -0.301 29.422 29.700 0.037 0.000 0.747 36 E HN 0.604 nan 8.360 nan 0.000 0.491 37 E N 0.882 121.112 120.200 0.048 0.000 2.502 37 E HA 0.028 4.378 4.350 0.000 0.000 0.194 37 E C -0.220 176.404 176.600 0.040 0.000 1.062 37 E CA -0.008 56.414 56.400 0.036 0.000 0.867 37 E CB -0.737 28.982 29.700 0.031 0.000 0.888 37 E HN 0.397 nan 8.360 nan 0.000 0.510 38 N N 0.371 119.103 118.700 0.054 0.000 2.782 38 N HA -0.161 4.579 4.740 0.000 0.000 0.251 38 N C -0.813 174.720 175.510 0.039 0.000 1.101 38 N CA 0.498 53.573 53.050 0.041 0.000 0.764 38 N CB -0.252 38.244 38.487 0.014 0.000 1.122 38 N HN 0.084 nan 8.380 nan 0.000 0.561 39 E N 0.565 120.810 120.200 0.075 0.000 2.197 39 E HA 0.341 4.691 4.350 0.000 0.000 0.281 39 E C 0.693 177.372 176.600 0.133 0.000 0.995 39 E CA -0.247 56.200 56.400 0.077 0.000 0.808 39 E CB 1.223 30.973 29.700 0.084 0.000 1.093 39 E HN 0.305 nan 8.360 nan 0.000 0.394 40 G N 1.804 110.633 108.800 0.049 0.000 2.442 40 G HA2 0.256 4.216 3.960 0.000 0.000 0.249 40 G HA3 0.256 4.216 3.960 0.000 0.000 0.249 40 G C 0.111 175.097 174.900 0.143 0.000 1.263 40 G CA -0.258 44.853 45.100 0.018 0.000 0.846 40 G HN 0.553 nan 8.290 nan 0.000 0.555 41 F N -1.092 118.874 119.950 0.028 0.000 2.871 41 F HA 0.574 5.102 4.527 0.001 0.000 0.344 41 F C 0.126 175.943 175.800 0.028 0.000 1.078 41 F CA -1.320 56.697 58.000 0.029 0.000 1.149 41 F CB 0.117 39.125 39.000 0.014 0.000 1.087 41 F HN 0.520 nan 8.300 nan 0.000 0.557 42 c N 0.520 118.854 118.600 -0.444 0.000 3.311 42 c HA 0.783 5.353 4.570 0.000 0.000 0.325 42 c C 0.617 174.590 174.090 -0.196 0.000 1.352 42 c CA -0.478 55.680 56.329 -0.285 0.000 1.308 42 c CB 1.199 43.462 42.510 -0.411 0.000 1.619 42 c HN 0.698 nan 8.230 nan 0.000 0.469 43 G N -0.034 108.730 108.800 -0.059 0.000 2.613 43 G HA2 0.827 4.787 3.960 0.000 0.000 0.303 43 G HA3 0.827 4.787 3.960 0.000 0.000 0.303 43 G C -0.335 174.575 174.900 0.017 0.000 1.312 43 G CA 0.159 45.272 45.100 0.023 0.000 1.036 43 G HN 1.425 nan 8.290 nan 0.000 0.513 44 G N -2.152 106.694 108.800 0.077 0.000 2.576 44 G HA2 0.555 4.515 3.960 0.000 0.000 0.290 44 G HA3 0.555 4.515 3.960 0.000 0.000 0.290 44 G C -1.352 173.633 174.900 0.142 0.000 1.442 44 G CA -0.386 44.773 45.100 0.098 0.000 0.792 44 G HN 0.701 nan 8.290 nan 0.000 0.491 45 T N 0.807 115.456 114.554 0.159 0.000 2.848 45 T HA 0.494 4.844 4.350 0.000 0.000 0.285 45 T C 0.042 174.851 174.700 0.183 0.000 0.995 45 T CA -0.256 61.957 62.100 0.189 0.000 0.970 45 T CB 1.465 70.437 68.868 0.172 0.000 0.976 45 T HN 0.447 nan 8.240 nan 0.000 0.441 46 I N 3.620 124.307 120.570 0.195 0.000 2.452 46 I HA 0.128 4.298 4.170 0.000 0.000 0.287 46 I C 1.111 177.329 176.117 0.169 0.000 1.079 46 I CA -0.029 61.373 61.300 0.172 0.000 1.387 46 I CB 0.625 38.713 38.000 0.146 0.000 1.404 46 I HN 0.581 nan 8.210 nan 0.000 0.522 47 L N 5.002 126.341 121.223 0.193 0.000 2.408 47 L HA 0.151 4.491 4.340 0.000 0.000 0.215 47 L C 0.834 177.830 176.870 0.211 0.000 1.081 47 L CA 0.364 55.317 54.840 0.188 0.000 0.840 47 L CB -0.088 42.100 42.059 0.214 0.000 1.002 47 L HN 0.834 nan 8.230 nan 0.000 0.468 48 S N -2.098 113.769 115.700 0.279 0.000 2.714 48 S HA 0.072 4.542 4.470 0.000 0.000 0.280 48 S C 0.395 175.208 174.600 0.355 0.000 1.200 48 S CA -0.359 58.054 58.200 0.356 0.000 0.900 48 S CB 0.941 64.353 63.200 0.355 0.000 1.235 48 S HN 0.224 nan 8.310 nan 0.000 0.512 49 E N 0.299 120.628 120.200 0.216 0.000 2.150 49 E HA -0.043 4.307 4.350 0.000 0.000 0.193 49 E C 0.811 177.167 176.600 -0.407 0.000 0.985 49 E CA 1.273 57.533 56.400 -0.235 0.000 0.814 49 E CB -0.492 28.881 29.700 -0.544 0.000 0.752 49 E HN 0.540 nan 8.360 nan 0.000 0.466 50 F N -0.606 119.295 119.950 -0.082 0.000 2.717 50 F HA 0.261 4.788 4.527 -0.000 0.000 0.297 50 F C 0.108 175.624 175.800 -0.473 0.000 1.113 50 F CA -0.195 57.618 58.000 -0.312 0.000 1.319 50 F CB 0.496 39.217 39.000 -0.465 0.000 1.097 50 F HN -0.140 nan 8.300 nan 0.000 0.595 51 Y N 0.596 121.016 120.300 0.199 0.000 2.429 51 Y HA 0.552 5.101 4.550 -0.000 0.000 0.342 51 Y C -0.050 175.926 175.900 0.127 0.000 1.004 51 Y CA -1.521 56.669 58.100 0.150 0.000 1.075 51 Y CB 1.343 39.886 38.460 0.139 0.000 1.214 51 Y HN -0.337 nan 8.280 nan 0.000 0.455 52 I N 4.319 125.061 120.570 0.286 0.000 2.433 52 I HA 0.279 4.449 4.170 0.000 0.000 0.292 52 I C -0.907 175.348 176.117 0.230 0.000 1.001 52 I CA -0.880 60.550 61.300 0.216 0.000 1.119 52 I CB 1.770 39.871 38.000 0.169 0.000 1.289 52 I HN 0.449 nan 8.210 nan 0.000 0.438 53 L N 6.003 127.346 121.223 0.201 0.000 2.295 53 L HA 0.675 5.015 4.340 0.000 0.000 0.285 53 L C -0.066 176.895 176.870 0.152 0.000 1.035 53 L CA 0.677 55.633 54.840 0.193 0.000 0.806 53 L CB 1.541 43.715 42.059 0.192 0.000 1.214 53 L HN 0.778 nan 8.230 nan 0.000 0.426 54 T N 3.137 117.768 114.554 0.127 0.000 2.754 54 T HA 0.810 5.160 4.350 0.000 0.000 0.296 54 T C -1.164 173.542 174.700 0.012 0.000 1.205 54 T CA -0.103 62.034 62.100 0.061 0.000 1.009 54 T CB 1.211 70.099 68.868 0.032 0.000 1.368 54 T HN 0.886 nan 8.240 nan 0.000 0.509 55 A N 0.639 123.421 122.820 -0.063 0.000 2.327 55 A HA 0.711 5.031 4.320 0.000 0.000 0.283 55 A C 1.448 178.897 177.584 -0.225 0.000 1.127 55 A CA 0.240 52.206 52.037 -0.118 0.000 0.810 55 A CB 0.233 19.137 19.000 -0.159 0.000 1.066 55 A HN 1.186 nan 8.150 nan 0.000 0.492 56 A N 1.030 123.668 122.820 -0.302 0.000 1.969 56 A HA -0.113 4.207 4.320 0.000 0.000 0.218 56 A C 1.746 179.000 177.584 -0.550 0.000 1.169 56 A CA 1.621 53.367 52.037 -0.484 0.000 0.635 56 A CB -0.871 17.630 19.000 -0.833 0.000 0.810 56 A HN 1.075 nan 8.150 nan 0.000 0.445 57 H N -2.035 116.691 119.070 -0.573 0.000 2.559 57 H HA -0.012 4.544 4.556 -0.000 0.000 0.273 57 H C 1.612 176.922 175.328 -0.030 0.000 1.000 57 H CA 1.204 57.031 56.048 -0.370 0.000 1.195 57 H CB -0.627 28.968 29.762 -0.278 0.000 1.368 57 H HN 0.399 nan 8.280 nan 0.000 0.592 58 c N 1.211 119.550 118.600 -0.435 0.000 2.464 58 c HA 0.071 4.641 4.570 0.000 0.000 0.278 58 c C 2.695 176.794 174.090 0.015 0.000 1.375 58 c CA 0.020 56.230 56.329 -0.199 0.000 1.761 58 c CB -0.807 41.550 42.510 -0.255 0.000 1.944 58 c HN 0.527 nan 8.230 nan 0.000 0.509 59 L N -0.859 120.362 121.223 -0.004 0.000 2.675 59 L HA -0.048 4.292 4.340 0.000 0.000 0.238 59 L C 0.309 177.112 176.870 -0.110 0.000 1.155 59 L CA 0.858 55.641 54.840 -0.095 0.000 0.881 59 L CB -0.750 41.250 42.059 -0.099 0.000 1.008 59 L HN 0.478 nan 8.230 nan 0.000 0.443 60 Y N 0.694 120.946 120.300 -0.081 0.000 2.813 60 Y HA 0.491 5.038 4.550 -0.005 0.000 0.378 60 Y C 1.336 177.178 175.900 -0.097 0.000 1.023 60 Y CA -0.930 57.142 58.100 -0.047 0.000 1.567 60 Y CB -0.197 38.270 38.460 0.010 0.000 1.492 60 Y HN 0.120 nan 8.280 nan 0.000 0.533 61 A N 1.060 123.658 122.820 -0.370 0.000 2.551 61 A HA -0.265 4.055 4.320 0.000 0.000 0.234 61 A C 1.560 179.097 177.584 -0.077 0.000 1.365 61 A CA 1.049 52.907 52.037 -0.300 0.000 1.311 61 A CB 0.279 18.998 19.000 -0.469 0.000 0.999 61 A HN 0.790 nan 8.150 nan 0.000 0.464 62 K N 0.299 120.688 120.400 -0.018 0.000 2.323 62 K HA 0.091 4.411 4.320 0.000 0.000 0.197 62 K C 0.567 177.227 176.600 0.100 0.000 1.043 62 K CA 0.651 56.953 56.287 0.026 0.000 0.997 62 K CB 0.118 32.619 32.500 0.003 0.000 0.807 62 K HN 0.660 nan 8.250 nan 0.000 0.497 63 R N 0.361 120.952 120.500 0.150 0.000 2.523 63 R HA 0.188 4.528 4.340 0.000 0.000 0.278 63 R C -1.771 174.696 176.300 0.278 0.000 1.150 63 R CA -0.514 55.686 56.100 0.167 0.000 0.987 63 R CB 1.170 31.507 30.300 0.063 0.000 1.232 63 R HN 0.004 nan 8.270 nan 0.000 0.424 64 F N 0.363 120.374 119.950 0.103 0.000 2.629 64 F HA 0.707 5.235 4.527 0.001 0.000 0.316 64 F C -1.092 174.776 175.800 0.113 0.000 1.081 64 F CA -1.088 57.015 58.000 0.171 0.000 0.954 64 F CB 1.388 40.595 39.000 0.345 0.000 1.337 64 F HN 0.183 nan 8.300 nan 0.000 0.474 65 K N 0.662 121.101 120.400 0.065 0.000 2.409 65 K HA 0.817 5.137 4.320 0.000 0.000 0.252 65 K C -1.781 174.872 176.600 0.089 0.000 1.036 65 K CA -1.267 54.987 56.287 -0.055 0.000 0.871 65 K CB 2.806 35.299 32.500 -0.012 0.000 1.374 65 K HN 0.518 nan 8.250 nan 0.000 0.459 66 V N 1.389 121.343 119.914 0.068 0.000 2.495 66 V HA 0.471 4.591 4.120 0.000 0.000 0.298 66 V C -0.661 175.492 176.094 0.099 0.000 1.031 66 V CA -0.800 61.563 62.300 0.104 0.000 0.871 66 V CB 1.475 33.363 31.823 0.108 0.000 0.988 66 V HN 0.637 nan 8.190 nan 0.000 0.432 67 R N 3.490 124.031 120.500 0.069 0.000 2.437 67 R HA 0.797 5.137 4.340 0.000 0.000 0.310 67 R C -0.997 175.342 176.300 0.065 0.000 0.955 67 R CA -0.419 55.717 56.100 0.059 0.000 0.851 67 R CB 1.887 32.189 30.300 0.003 0.000 1.161 67 R HN 0.710 nan 8.270 nan 0.000 0.446 68 V N 1.244 121.208 119.914 0.084 0.000 3.046 68 V HA 0.859 4.979 4.120 0.000 0.000 0.316 68 V C 0.686 176.814 176.094 0.057 0.000 1.104 68 V CA -0.026 62.316 62.300 0.071 0.000 1.006 68 V CB 1.530 33.392 31.823 0.064 0.000 1.058 68 V HN 0.962 nan 8.190 nan 0.000 0.440 69 G N 0.983 109.805 108.800 0.037 0.000 2.155 69 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 69 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 69 G C -0.165 174.754 174.900 0.031 0.000 0.983 69 G CA 0.586 45.698 45.100 0.020 0.000 0.676 69 G HN 1.199 nan 8.290 nan 0.000 0.528 70 D N -0.882 119.558 120.400 0.065 0.000 2.177 70 D HA 0.686 5.326 4.640 0.000 0.000 0.247 70 D C 1.347 177.790 176.300 0.237 0.000 1.063 70 D CA -0.719 53.337 54.000 0.094 0.000 0.867 70 D CB 0.632 41.441 40.800 0.014 0.000 1.168 70 D HN 0.162 nan 8.370 nan 0.000 0.445 71 R N 1.991 122.619 120.500 0.213 0.000 2.612 71 R HA 0.189 4.529 4.340 0.000 0.000 0.260 71 R C -0.137 176.336 176.300 0.288 0.000 0.943 71 R CA -0.147 56.099 56.100 0.244 0.000 1.036 71 R CB 0.540 30.880 30.300 0.068 0.000 1.520 71 R HN 0.417 nan 8.270 nan 0.000 0.563 72 N N 0.486 119.297 118.700 0.185 0.000 2.581 72 N HA 0.086 4.826 4.740 0.000 0.000 0.279 72 N C -0.191 175.344 175.510 0.041 0.000 1.124 72 N CA -0.016 53.113 53.050 0.132 0.000 0.833 72 N CB 1.419 39.950 38.487 0.072 0.000 1.338 72 N HN -0.196 nan 8.380 nan 0.000 0.533 73 T N 0.857 115.405 114.554 -0.010 0.000 3.077 73 T HA -0.084 4.266 4.350 0.000 0.000 0.269 73 T C 1.304 175.984 174.700 -0.033 0.000 1.146 73 T CA 0.764 62.808 62.100 -0.093 0.000 1.091 73 T CB 0.027 68.799 68.868 -0.160 0.000 0.892 73 T HN 0.547 nan 8.240 nan 0.000 0.533 74 E N 0.842 121.043 120.200 0.003 0.000 2.152 74 E HA 0.047 4.397 4.350 0.000 0.000 0.192 74 E C 1.141 177.743 176.600 0.002 0.000 0.983 74 E CA 0.954 57.359 56.400 0.008 0.000 0.818 74 E CB 0.210 29.923 29.700 0.021 0.000 0.758 74 E HN 0.599 nan 8.360 nan 0.000 0.467 75 Q N -0.784 119.017 119.800 0.002 0.000 3.249 75 Q HA 0.404 4.744 4.340 0.000 0.000 0.356 75 Q C -0.983 175.013 176.000 -0.006 0.000 0.851 75 Q CA -0.595 55.207 55.803 -0.001 0.000 0.846 75 Q CB 1.529 30.269 28.738 0.004 0.000 1.530 75 Q HN -0.169 nan 8.270 nan 0.000 0.443 76 E N -0.062 120.135 120.200 -0.004 0.000 2.317 76 E HA 0.139 4.489 4.350 0.000 0.000 0.270 76 E C -0.937 175.661 176.600 -0.003 0.000 0.899 76 E CA 0.052 56.449 56.400 -0.006 0.000 0.814 76 E CB 1.397 31.091 29.700 -0.010 0.000 1.296 76 E HN 0.447 nan 8.360 nan 0.000 0.404 77 E N 2.144 122.343 120.200 -0.001 0.000 2.230 77 E HA 0.134 4.484 4.350 0.000 0.000 0.192 77 E C 1.190 177.788 176.600 -0.004 0.000 0.987 77 E CA 1.436 57.835 56.400 -0.001 0.000 0.841 77 E CB 0.389 30.089 29.700 0.000 0.000 0.783 77 E HN 0.761 nan 8.360 nan 0.000 0.481 78 G N -1.153 107.645 108.800 -0.004 0.000 2.612 78 G HA2 -0.227 3.733 3.960 0.000 0.000 0.200 78 G HA3 -0.227 3.733 3.960 0.000 0.000 0.200 78 G C 1.278 176.176 174.900 -0.002 0.000 1.053 78 G CA 0.098 45.195 45.100 -0.005 0.000 0.707 78 G HN 0.430 nan 8.290 nan 0.000 0.497 79 G N 1.677 110.477 108.800 -0.000 0.000 2.586 79 G HA2 0.257 4.217 3.960 0.000 0.000 0.215 79 G HA3 0.257 4.217 3.960 0.000 0.000 0.215 79 G C 0.658 175.566 174.900 0.014 0.000 1.128 79 G CA 1.160 46.263 45.100 0.005 0.000 0.774 79 G HN 0.796 nan 8.290 nan 0.000 0.543 80 E N -0.102 120.105 120.200 0.011 0.000 2.404 80 E HA 0.494 4.845 4.350 0.000 0.000 0.261 80 E C -0.359 176.254 176.600 0.022 0.000 1.074 80 E CA 0.036 56.446 56.400 0.017 0.000 0.917 80 E CB 1.045 30.747 29.700 0.003 0.000 0.965 80 E HN 0.128 nan 8.360 nan 0.000 0.433 81 A N 1.804 124.651 122.820 0.046 0.000 2.513 81 A HA 0.420 4.740 4.320 0.000 0.000 0.296 81 A C -1.017 176.619 177.584 0.085 0.000 1.052 81 A CA -0.772 51.295 52.037 0.050 0.000 0.714 81 A CB 1.493 20.564 19.000 0.119 0.000 1.279 81 A HN 0.320 nan 8.150 nan 0.000 0.397 82 V N 3.699 123.604 119.914 -0.016 0.000 2.481 82 V HA 0.492 4.612 4.120 0.000 0.000 0.286 82 V C -0.268 175.761 176.094 -0.108 0.000 1.042 82 V CA -0.329 61.968 62.300 -0.005 0.000 0.928 82 V CB 1.434 33.236 31.823 -0.035 0.000 0.986 82 V HN 0.878 nan 8.190 nan 0.000 0.462 83 H N 2.744 121.797 119.070 -0.030 0.000 2.689 83 H HA 0.401 4.957 4.556 -0.000 0.000 0.346 83 H C -0.566 174.725 175.328 -0.061 0.000 1.037 83 H CA -0.554 55.469 56.048 -0.041 0.000 1.234 83 H CB 2.220 31.962 29.762 -0.035 0.000 1.572 83 H HN 0.683 nan 8.280 nan 0.000 0.524 84 E N 1.647 121.849 120.200 0.004 0.000 2.373 84 E HA 0.209 4.559 4.350 0.000 0.000 0.263 84 E C -0.442 176.126 176.600 -0.053 0.000 1.073 84 E CA -0.567 55.800 56.400 -0.054 0.000 0.894 84 E CB 1.254 30.917 29.700 -0.061 0.000 1.008 84 E HN 0.203 nan 8.360 nan 0.000 0.420 85 V N 3.189 123.012 119.914 -0.151 0.000 2.432 85 V HA 0.037 4.158 4.120 0.000 0.000 0.275 85 V C 1.044 177.083 176.094 -0.092 0.000 1.043 85 V CA 0.003 62.214 62.300 -0.149 0.000 0.925 85 V CB 1.254 32.876 31.823 -0.336 0.000 0.985 85 V HN 0.835 nan 8.190 nan 0.000 0.466 86 E N 4.147 124.321 120.200 -0.044 0.000 2.045 86 E HA 0.052 4.402 4.350 0.000 0.000 0.190 86 E C -0.037 176.551 176.600 -0.021 0.000 0.968 86 E CA 0.802 57.182 56.400 -0.034 0.000 0.813 86 E CB 0.720 30.401 29.700 -0.033 0.000 0.780 86 E HN 0.594 nan 8.360 nan 0.000 0.455 87 V N 1.343 121.257 119.914 -0.000 0.000 2.841 87 V HA 0.427 4.547 4.120 0.000 0.000 0.310 87 V C -0.562 175.581 176.094 0.082 0.000 1.090 87 V CA -1.143 61.176 62.300 0.033 0.000 0.930 87 V CB 1.515 33.360 31.823 0.036 0.000 1.014 87 V HN 0.081 nan 8.190 nan 0.000 0.425 88 V N 5.030 125.006 119.914 0.104 0.000 2.409 88 V HA 0.691 4.811 4.120 0.000 0.000 0.291 88 V C -0.709 175.469 176.094 0.140 0.000 1.020 88 V CA -0.309 62.088 62.300 0.161 0.000 0.848 88 V CB 1.218 33.175 31.823 0.223 0.000 0.990 88 V HN 0.772 nan 8.190 nan 0.000 0.430 89 I N 7.006 127.670 120.570 0.156 0.000 2.347 89 I HA 0.437 4.607 4.170 0.000 0.000 0.283 89 I C 0.370 176.655 176.117 0.280 0.000 1.058 89 I CA 0.055 61.440 61.300 0.141 0.000 1.202 89 I CB 0.923 38.925 38.000 0.002 0.000 1.386 89 I HN 0.599 nan 8.210 nan 0.000 0.475 90 K N 4.300 124.850 120.400 0.249 0.000 2.144 90 K HA 0.221 4.541 4.320 0.000 0.000 0.270 90 K C 0.046 176.869 176.600 0.372 0.000 1.005 90 K CA -0.713 55.728 56.287 0.256 0.000 0.932 90 K CB 0.661 33.260 32.500 0.164 0.000 1.021 90 K HN 0.457 nan 8.250 nan 0.000 0.462 91 H N 4.056 123.251 119.070 0.208 0.000 2.929 91 H HA -0.029 4.527 4.556 -0.001 0.000 0.317 91 H C 0.702 176.128 175.328 0.163 0.000 1.031 91 H CA 0.434 56.557 56.048 0.125 0.000 1.466 91 H CB 0.838 30.423 29.762 -0.296 0.000 1.482 91 H HN 0.727 nan 8.280 nan 0.000 0.561 92 N N 5.116 123.900 118.700 0.141 0.000 2.104 92 N HA -0.192 4.548 4.740 0.000 0.000 0.190 92 N C 0.993 176.597 175.510 0.157 0.000 1.024 92 N CA 1.118 54.257 53.050 0.148 0.000 0.853 92 N CB -0.141 38.384 38.487 0.063 0.000 1.008 92 N HN 0.502 nan 8.380 nan 0.000 0.424 93 R N -0.322 120.290 120.500 0.187 0.000 2.356 93 R HA 0.185 4.525 4.340 0.000 0.000 0.234 93 R C -0.184 176.011 176.300 -0.174 0.000 0.929 93 R CA -0.463 55.494 56.100 -0.238 0.000 1.084 93 R CB -0.389 29.355 30.300 -0.928 0.000 1.105 93 R HN 0.173 nan 8.270 nan 0.000 0.515 94 F N 1.396 121.347 119.950 0.002 0.000 2.543 94 F HA 0.082 4.611 4.527 0.004 0.000 0.375 94 F C 0.242 176.065 175.800 0.038 0.000 1.075 94 F CA 0.035 58.080 58.000 0.074 0.000 1.225 94 F CB 0.834 39.887 39.000 0.087 0.000 1.099 94 F HN -0.213 nan 8.300 nan 0.000 0.561 95 T N 5.824 119.899 114.554 -0.798 0.000 2.833 95 T HA 0.281 4.631 4.350 0.000 0.000 0.297 95 T C 0.903 174.927 174.700 -1.127 0.000 1.015 95 T CA -0.692 60.951 62.100 -0.762 0.000 0.963 95 T CB 0.873 69.562 68.868 -0.299 0.000 0.955 95 T HN 0.843 nan 8.240 nan 0.000 0.449 96 K N 2.576 122.277 120.400 -1.166 0.000 2.052 96 K HA -0.181 4.139 4.320 0.000 0.000 0.215 96 K C 2.100 178.329 176.600 -0.618 0.000 1.053 96 K CA 2.268 58.023 56.287 -0.887 0.000 0.934 96 K CB 0.048 32.242 32.500 -0.510 0.000 0.717 96 K HN 0.683 nan 8.250 nan 0.000 0.450 97 E N -0.254 119.709 120.200 -0.394 0.000 2.130 97 E HA -0.191 4.159 4.350 0.000 0.000 0.196 97 E C 2.034 178.521 176.600 -0.189 0.000 0.998 97 E CA 1.943 58.197 56.400 -0.243 0.000 0.806 97 E CB -0.288 29.315 29.700 -0.162 0.000 0.738 97 E HN 0.607 nan 8.360 nan 0.000 0.459 98 T N -3.890 110.549 114.554 -0.192 0.000 3.044 98 T HA -0.006 4.344 4.350 0.000 0.000 0.250 98 T C 0.514 175.189 174.700 -0.042 0.000 1.081 98 T CA -0.100 61.938 62.100 -0.103 0.000 1.040 98 T CB -0.125 68.713 68.868 -0.050 0.000 0.962 98 T HN 0.147 nan 8.240 nan 0.000 0.506 99 Y N 0.586 120.680 120.300 -0.344 0.000 4.798 99 Y HA -0.162 4.388 4.550 -0.000 0.000 0.237 99 Y C 0.366 176.265 175.900 -0.002 0.000 1.017 99 Y CA 0.302 58.262 58.100 -0.233 0.000 2.010 99 Y CB -2.193 35.925 38.460 -0.570 0.000 1.582 99 Y HN 0.395 nan 8.280 nan 0.000 0.621 100 D N -0.288 120.155 120.400 0.072 0.000 2.341 100 D HA 0.327 4.967 4.640 0.000 0.000 0.245 100 D C 0.331 176.784 176.300 0.254 0.000 1.106 100 D CA 0.225 54.284 54.000 0.099 0.000 0.905 100 D CB 0.131 40.984 40.800 0.088 0.000 1.202 100 D HN 0.066 nan 8.370 nan 0.000 0.426 101 F N 0.604 120.615 119.950 0.102 0.000 2.983 101 F HA -0.225 4.301 4.527 -0.001 0.000 0.288 101 F C 0.392 176.199 175.800 0.012 0.000 0.980 101 F CA 0.176 58.120 58.000 -0.094 0.000 0.965 101 F CB -1.096 37.731 39.000 -0.289 0.000 0.967 101 F HN 0.324 nan 8.300 nan 0.000 0.800 102 D N 2.266 122.763 120.400 0.161 0.000 2.619 102 D HA 0.464 5.104 4.640 0.000 0.000 0.224 102 D C -0.061 176.175 176.300 -0.106 0.000 1.133 102 D CA 0.340 54.410 54.000 0.117 0.000 1.017 102 D CB 0.063 41.035 40.800 0.286 0.000 1.077 102 D HN 0.454 nan 8.370 nan 0.000 0.503 103 I N 0.444 120.853 120.570 -0.269 0.000 2.775 103 I HA 0.668 4.838 4.170 0.000 0.000 0.295 103 I C -1.938 174.074 176.117 -0.175 0.000 1.287 103 I CA -0.578 60.543 61.300 -0.297 0.000 1.029 103 I CB 1.730 39.333 38.000 -0.662 0.000 1.282 103 I HN 0.185 nan 8.210 nan 0.000 0.426 104 A N 5.798 128.639 122.820 0.035 0.000 2.594 104 A HA 0.791 5.111 4.320 0.000 0.000 0.295 104 A C -2.093 175.677 177.584 0.310 0.000 1.071 104 A CA -0.499 51.679 52.037 0.235 0.000 0.685 104 A CB 2.014 21.076 19.000 0.104 0.000 1.285 104 A HN 0.448 nan 8.150 nan 0.000 0.405 105 V N 1.990 122.119 119.914 0.358 0.000 2.540 105 V HA 0.547 4.667 4.120 0.000 0.000 0.302 105 V C -0.803 175.452 176.094 0.267 0.000 1.035 105 V CA -0.404 62.064 62.300 0.280 0.000 0.873 105 V CB 1.549 33.480 31.823 0.180 0.000 0.992 105 V HN 0.726 nan 8.190 nan 0.000 0.428 106 L N 4.974 126.370 121.223 0.288 0.000 2.313 106 L HA 0.686 5.027 4.340 0.000 0.000 0.283 106 L C -0.096 176.907 176.870 0.221 0.000 1.013 106 L CA -0.691 54.299 54.840 0.250 0.000 0.816 106 L CB 1.456 43.660 42.059 0.242 0.000 1.236 106 L HN 0.595 nan 8.230 nan 0.000 0.419 107 R N 3.642 124.215 120.500 0.122 0.000 2.265 107 R HA 0.606 4.946 4.340 0.000 0.000 0.319 107 R C -1.092 175.169 176.300 -0.064 0.000 1.006 107 R CA -0.363 55.659 56.100 -0.130 0.000 0.880 107 R CB 0.781 31.011 30.300 -0.117 0.000 1.077 107 R HN 0.638 nan 8.270 nan 0.000 0.454 108 L N 5.067 126.262 121.223 -0.047 0.000 2.375 108 L HA 0.254 4.594 4.340 0.000 0.000 0.271 108 L C 1.236 178.181 176.870 0.125 0.000 1.107 108 L CA -0.461 54.407 54.840 0.047 0.000 0.806 108 L CB 1.328 43.399 42.059 0.020 0.000 1.146 108 L HN 0.790 nan 8.230 nan 0.000 0.447 109 K N 0.313 120.771 120.400 0.097 0.000 2.057 109 K HA -0.067 4.253 4.320 0.000 0.000 0.207 109 K C 0.631 177.340 176.600 0.181 0.000 1.049 109 K CA 1.317 57.659 56.287 0.091 0.000 0.931 109 K CB -0.029 32.490 32.500 0.033 0.000 0.714 109 K HN 0.800 nan 8.250 nan 0.000 0.440 110 T N -0.325 114.350 114.554 0.202 0.000 2.887 110 T HA 0.356 4.706 4.350 0.000 0.000 0.288 110 T C -2.901 171.825 174.700 0.045 0.000 1.021 110 T CA -2.556 59.647 62.100 0.171 0.000 1.000 110 T CB 2.289 71.194 68.868 0.061 0.000 1.034 110 T HN -0.195 nan 8.240 nan 0.000 0.467 111 P HA 0.283 nan 4.420 nan 0.000 0.269 111 P C -0.410 176.659 177.300 -0.385 0.000 1.209 111 P CA -0.431 62.178 63.100 -0.820 0.000 0.776 111 P CB 0.610 31.736 31.700 -0.956 0.000 0.876 112 I N 1.843 122.085 120.570 -0.547 0.000 2.395 112 I HA 0.100 4.270 4.170 0.000 0.000 0.289 112 I C 0.791 176.655 176.117 -0.422 0.000 1.023 112 I CA 0.101 61.162 61.300 -0.399 0.000 1.350 112 I CB 0.497 38.313 38.000 -0.306 0.000 1.409 112 I HN 0.182 nan 8.210 nan 0.000 0.507 113 T N 7.070 121.499 114.554 -0.208 0.000 2.762 113 T HA 0.336 4.686 4.350 0.000 0.000 0.303 113 T C -0.048 174.609 174.700 -0.073 0.000 0.977 113 T CA -0.423 61.535 62.100 -0.237 0.000 0.961 113 T CB -0.255 68.547 68.868 -0.110 0.000 0.944 113 T HN 0.068 nan 8.240 nan 0.000 0.481 114 F N 4.458 124.382 119.950 -0.042 0.000 2.602 114 F HA 0.404 4.931 4.527 -0.000 0.000 0.367 114 F C 1.312 177.096 175.800 -0.027 0.000 1.126 114 F CA -0.721 57.260 58.000 -0.032 0.000 1.321 114 F CB 0.026 39.013 39.000 -0.022 0.000 1.094 114 F HN 0.606 nan 8.300 nan 0.000 0.594 115 R N 0.871 121.474 120.500 0.172 0.000 3.061 115 R HA 0.573 4.913 4.340 0.000 0.000 0.265 115 R C -1.277 175.039 176.300 0.026 0.000 1.003 115 R CA -1.285 54.860 56.100 0.074 0.000 0.871 115 R CB 0.566 30.894 30.300 0.047 0.000 1.458 115 R HN 0.338 nan 8.270 nan 0.000 0.431 116 M N 1.904 121.504 119.600 -0.001 0.000 2.251 116 M HA 0.179 4.659 4.480 0.000 0.000 0.343 116 M C -0.415 175.854 176.300 -0.052 0.000 1.245 116 M CA 1.326 56.605 55.300 -0.035 0.000 1.061 116 M CB -0.578 32.003 32.600 -0.031 0.000 1.723 116 M HN 0.777 nan 8.290 nan 0.000 0.449 117 N N 0.849 119.487 118.700 -0.104 0.000 2.828 117 N HA -0.146 4.594 4.740 0.000 0.000 0.248 117 N C -1.337 174.104 175.510 -0.116 0.000 1.044 117 N CA 0.753 53.723 53.050 -0.135 0.000 0.851 117 N CB -1.015 37.420 38.487 -0.087 0.000 1.136 117 N HN 0.415 nan 8.380 nan 0.000 0.572 118 V N -0.179 119.689 119.914 -0.078 0.000 2.501 118 V HA 0.814 4.934 4.120 0.000 0.000 0.277 118 V C -0.421 175.655 176.094 -0.030 0.000 1.004 118 V CA -0.159 62.132 62.300 -0.014 0.000 0.862 118 V CB 1.392 33.265 31.823 0.082 0.000 1.035 118 V HN 0.275 nan 8.190 nan 0.000 0.448 119 A N 6.593 129.299 122.820 -0.189 0.000 2.606 119 A HA 1.048 5.368 4.320 0.000 0.000 0.293 119 A C -3.236 174.142 177.584 -0.342 0.000 1.082 119 A CA -1.409 50.351 52.037 -0.461 0.000 0.685 119 A CB 2.574 21.400 19.000 -0.290 0.000 1.284 119 A HN 0.447 nan 8.150 nan 0.000 0.408 120 P HA 0.563 nan 4.420 nan 0.000 0.278 120 P C -0.364 176.978 177.300 0.071 0.000 1.266 120 P CA -0.123 62.887 63.100 -0.150 0.000 0.807 120 P CB 1.403 32.974 31.700 -0.215 0.000 1.094 121 A N 0.297 123.145 122.820 0.046 0.000 2.320 121 A HA 0.526 4.846 4.320 0.000 0.000 0.334 121 A C -0.181 177.319 177.584 -0.140 0.000 1.147 121 A CA -0.488 51.441 52.037 -0.179 0.000 0.820 121 A CB 0.228 19.018 19.000 -0.350 0.000 1.218 121 A HN 0.597 nan 8.150 nan 0.000 0.482 122 C N 1.379 120.529 119.300 -0.249 0.000 2.463 122 C HA 0.496 4.957 4.460 0.000 0.000 0.380 122 C C 0.823 175.853 174.990 0.067 0.000 1.264 122 C CA -0.352 58.581 59.018 -0.142 0.000 2.161 122 C CB -0.775 26.719 27.740 -0.410 0.000 2.515 122 C HN 0.740 nan 8.230 nan 0.000 0.565 123 L N 1.506 122.817 121.223 0.148 0.000 2.472 123 L HA 0.465 4.805 4.340 0.000 0.000 0.256 123 L C 0.299 177.349 176.870 0.299 0.000 1.111 123 L CA -0.285 54.676 54.840 0.203 0.000 0.800 123 L CB 0.586 42.736 42.059 0.153 0.000 1.286 123 L HN 0.663 nan 8.230 nan 0.000 0.479 124 E N -0.184 120.103 120.200 0.146 0.000 2.199 124 E HA 0.185 4.535 4.350 0.000 0.000 0.269 124 E C 0.275 176.930 176.600 0.092 0.000 0.899 124 E CA -0.601 55.857 56.400 0.096 0.000 0.772 124 E CB 1.795 31.530 29.700 0.058 0.000 1.155 124 E HN 0.346 nan 8.360 nan 0.000 0.408 125 R N 3.075 123.605 120.500 0.051 0.000 2.148 125 R HA -0.231 4.109 4.340 0.000 0.000 0.230 125 R C 0.615 176.898 176.300 -0.028 0.000 1.120 125 R CA 2.553 58.656 56.100 0.005 0.000 0.902 125 R CB -0.432 29.868 30.300 -0.001 0.000 0.839 125 R HN 0.669 nan 8.270 nan 0.000 0.431 126 D N -0.485 119.908 120.400 -0.011 0.000 2.126 126 D HA -0.232 4.408 4.640 0.000 0.000 0.190 126 D C 1.532 177.809 176.300 -0.038 0.000 1.001 126 D CA 1.615 55.598 54.000 -0.030 0.000 0.841 126 D CB -0.819 39.978 40.800 -0.004 0.000 0.949 126 D HN 0.462 nan 8.370 nan 0.000 0.446 127 W N 1.787 122.982 121.300 -0.175 0.000 2.338 127 W HA -0.145 4.515 4.660 -0.000 0.000 0.304 127 W C 2.429 178.770 176.519 -0.297 0.000 1.212 127 W CA 2.456 59.657 57.345 -0.240 0.000 1.264 127 W CB -0.498 28.800 29.460 -0.270 0.000 1.142 127 W HN 0.003 nan 8.180 nan 0.000 0.512 128 A N 0.545 123.208 122.820 -0.262 0.000 1.851 128 A HA -0.278 4.042 4.320 0.000 0.000 0.216 128 A C 1.834 179.120 177.584 -0.497 0.000 1.195 128 A CA 2.172 53.929 52.037 -0.467 0.000 0.622 128 A CB -1.104 17.782 19.000 -0.189 0.000 0.831 128 A HN 0.490 nan 8.150 nan 0.000 0.444 129 E N -0.296 119.695 120.200 -0.348 0.000 2.110 129 E HA -0.120 4.230 4.350 0.000 0.000 0.193 129 E C 1.636 178.010 176.600 -0.376 0.000 0.988 129 E CA 1.155 57.343 56.400 -0.354 0.000 0.804 129 E CB -0.198 29.350 29.700 -0.253 0.000 0.745 129 E HN 0.516 nan 8.360 nan 0.000 0.458 130 S N 0.323 115.806 115.700 -0.360 0.000 2.840 130 S HA 0.034 4.504 4.470 0.000 0.000 0.235 130 S C 0.979 175.323 174.600 -0.427 0.000 0.968 130 S CA -0.090 57.913 58.200 -0.330 0.000 1.026 130 S CB -0.647 62.412 63.200 -0.236 0.000 0.788 130 S HN 0.245 nan 8.310 nan 0.000 0.487 131 M N -0.464 118.756 119.600 -0.633 0.000 2.746 131 M HA -0.244 4.236 4.480 0.000 0.000 0.153 131 M C 0.642 176.363 176.300 -0.964 0.000 0.676 131 M CA 1.622 56.281 55.300 -1.068 0.000 0.524 131 M CB -2.294 29.755 32.600 -0.917 0.000 1.929 131 M HN 0.416 nan 8.290 nan 0.000 0.418 132 T N -1.715 112.499 114.554 -0.567 0.000 3.040 132 T HA 0.111 4.461 4.350 0.000 0.000 0.250 132 T C 0.566 175.136 174.700 -0.217 0.000 1.058 132 T CA 0.100 61.980 62.100 -0.367 0.000 0.988 132 T CB 0.251 68.945 68.868 -0.289 0.000 0.993 132 T HN 0.369 nan 8.240 nan 0.000 0.519 133 Q N 1.087 120.784 119.800 -0.172 0.000 2.454 133 Q HA 0.190 4.530 4.340 0.000 0.000 0.247 133 Q C 1.227 177.313 176.000 0.143 0.000 1.028 133 Q CA 0.252 56.065 55.803 0.018 0.000 0.910 133 Q CB 0.699 29.494 28.738 0.096 0.000 1.276 133 Q HN -0.119 nan 8.270 nan 0.000 0.489 134 K N -0.398 120.067 120.400 0.108 0.000 2.001 134 K HA 0.053 4.373 4.320 0.000 0.000 0.208 134 K C 0.300 176.981 176.600 0.135 0.000 1.048 134 K CA 1.161 57.514 56.287 0.109 0.000 0.932 134 K CB 0.137 32.666 32.500 0.049 0.000 0.715 134 K HN 0.524 nan 8.250 nan 0.000 0.437 135 T N -0.924 113.677 114.554 0.078 0.000 2.942 135 T HA 0.710 5.060 4.350 0.000 0.000 0.289 135 T C -0.155 174.465 174.700 -0.132 0.000 1.044 135 T CA -0.572 61.506 62.100 -0.038 0.000 1.023 135 T CB 1.890 70.739 68.868 -0.031 0.000 1.123 135 T HN 0.264 nan 8.240 nan 0.000 0.512 136 G N 0.449 109.071 108.800 -0.296 0.000 2.680 136 G HA2 0.700 4.660 3.960 0.000 0.000 0.290 136 G HA3 0.700 4.660 3.960 0.000 0.000 0.290 136 G C -1.660 173.002 174.900 -0.397 0.000 1.355 136 G CA -0.595 44.244 45.100 -0.435 0.000 0.903 136 G HN 0.600 nan 8.290 nan 0.000 0.474 137 I N 1.023 121.318 120.570 -0.459 0.000 2.447 137 I HA 0.445 4.615 4.170 0.000 0.000 0.287 137 I C -0.579 175.373 176.117 -0.274 0.000 1.023 137 I CA -0.874 60.287 61.300 -0.232 0.000 1.083 137 I CB 1.125 39.129 38.000 0.008 0.000 1.245 137 I HN 0.272 nan 8.210 nan 0.000 0.434 138 V N 6.341 126.165 119.914 -0.150 0.000 2.715 138 V HA 0.833 4.953 4.120 0.000 0.000 0.310 138 V C -0.183 175.922 176.094 0.019 0.000 1.054 138 V CA -0.035 62.248 62.300 -0.028 0.000 0.928 138 V CB 2.190 34.065 31.823 0.087 0.000 1.007 138 V HN 1.003 nan 8.190 nan 0.000 0.437 139 S N 3.582 119.310 115.700 0.047 0.000 2.638 139 S HA 1.039 5.509 4.470 0.000 0.000 0.274 139 S C -0.386 174.199 174.600 -0.026 0.000 1.157 139 S CA -0.143 58.051 58.200 -0.010 0.000 0.826 139 S CB 1.715 64.902 63.200 -0.021 0.000 1.139 139 S HN 2.120 nan 8.310 nan 0.000 0.474 140 G N -0.348 108.364 108.800 -0.146 0.000 2.341 140 G HA2 0.399 4.359 3.960 0.000 0.000 0.293 140 G HA3 0.399 4.359 3.960 0.000 0.000 0.293 140 G C -1.383 173.332 174.900 -0.309 0.000 1.298 140 G CA -0.828 44.178 45.100 -0.156 0.000 0.868 140 G HN 0.643 nan 8.290 nan 0.000 0.540 141 F N 1.782 121.739 119.950 0.011 0.000 2.750 141 F HA 0.457 4.984 4.527 -0.000 0.000 0.297 141 F C 1.660 177.470 175.800 0.017 0.000 1.138 141 F CA 0.161 58.166 58.000 0.009 0.000 1.346 141 F CB 0.799 39.803 39.000 0.007 0.000 0.965 141 F HN 0.660 nan 8.300 nan 0.000 0.514 142 G N 0.407 109.284 108.800 0.129 0.000 2.588 142 G HA2 0.296 4.256 3.960 0.000 0.000 0.278 142 G HA3 0.296 4.256 3.960 0.000 0.000 0.278 142 G C 0.153 175.094 174.900 0.068 0.000 1.307 142 G CA -0.815 44.346 45.100 0.102 0.000 1.016 142 G HN 0.188 nan 8.290 nan 0.000 0.503 143 R N -1.291 119.245 120.500 0.060 0.000 2.758 143 R HA 0.114 4.454 4.340 0.000 0.000 0.263 143 R C 0.740 177.023 176.300 -0.028 0.000 1.010 143 R CA 0.395 56.516 56.100 0.036 0.000 1.114 143 R CB 0.059 30.391 30.300 0.054 0.000 0.985 143 R HN 0.419 nan 8.270 nan 0.000 0.439 144 T N 0.365 114.862 114.554 -0.095 0.000 3.060 144 T HA 0.099 4.449 4.350 0.000 0.000 0.249 144 T C -0.371 173.967 174.700 -0.603 0.000 1.079 144 T CA 0.505 62.422 62.100 -0.305 0.000 1.013 144 T CB 0.025 68.692 68.868 -0.335 0.000 0.975 144 T HN 0.579 nan 8.240 nan 0.000 0.518 148 K N 0.815 121.267 120.400 0.087 0.000 2.397 148 K HA 0.301 4.621 4.320 0.000 0.000 0.202 148 K C 0.407 177.053 176.600 0.077 0.000 1.022 148 K CA 0.340 56.667 56.287 0.066 0.000 1.141 148 K CB 1.495 34.020 32.500 0.042 0.000 0.857 148 K HN 0.139 nan 8.250 nan 0.000 0.514 149 G N 0.508 109.376 108.800 0.113 0.000 2.535 149 G HA2 0.172 4.132 3.960 0.000 0.000 0.282 149 G HA3 0.172 4.132 3.960 0.000 0.000 0.282 149 G C -0.731 174.224 174.900 0.091 0.000 1.350 149 G CA -0.510 44.661 45.100 0.118 0.000 1.039 149 G HN 0.159 nan 8.290 nan 0.000 0.509 150 R N -0.856 119.696 120.500 0.088 0.000 2.553 150 R HA 0.331 4.671 4.340 0.000 0.000 0.263 150 R C -0.033 176.314 176.300 0.079 0.000 1.066 150 R CA -0.518 55.627 56.100 0.075 0.000 1.135 150 R CB 0.630 30.971 30.300 0.067 0.000 1.148 150 R HN 0.441 nan 8.270 nan 0.000 0.558 151 Q N 0.645 120.495 119.800 0.083 0.000 2.432 151 Q HA 0.029 4.369 4.340 0.000 0.000 0.264 151 Q C -0.598 175.465 176.000 0.105 0.000 1.035 151 Q CA 0.675 56.537 55.803 0.099 0.000 0.908 151 Q CB 1.005 29.807 28.738 0.107 0.000 1.280 151 Q HN 0.548 nan 8.270 nan 0.000 0.455 152 S N 0.633 116.411 115.700 0.130 0.000 2.592 152 S HA 0.134 4.604 4.470 0.000 0.000 0.271 152 S C 0.692 175.425 174.600 0.222 0.000 1.326 152 S CA -0.078 58.204 58.200 0.137 0.000 1.024 152 S CB 0.807 64.064 63.200 0.095 0.000 0.921 152 S HN 0.739 nan 8.310 nan 0.000 0.527 153 T N 2.802 117.466 114.554 0.183 0.000 3.015 153 T HA 0.256 4.606 4.350 0.000 0.000 0.250 153 T C 0.196 175.068 174.700 0.288 0.000 1.057 153 T CA 0.226 62.437 62.100 0.185 0.000 1.066 153 T CB 0.027 68.953 68.868 0.096 0.000 0.959 153 T HN 0.393 nan 8.240 nan 0.000 0.488 154 R N 1.589 122.228 120.500 0.231 0.000 2.562 154 R HA 0.421 4.761 4.340 0.000 0.000 0.298 154 R C -0.882 175.369 176.300 -0.083 0.000 0.961 154 R CA -0.958 55.237 56.100 0.159 0.000 0.881 154 R CB 1.425 31.754 30.300 0.048 0.000 1.159 154 R HN 0.166 nan 8.270 nan 0.000 0.450 155 L N 2.656 123.664 121.223 -0.359 0.000 2.499 155 L HA 0.130 4.470 4.340 0.000 0.000 0.273 155 L C -0.270 176.347 176.870 -0.420 0.000 1.195 155 L CA 1.024 55.300 54.840 -0.941 0.000 0.882 155 L CB 0.166 41.759 42.059 -0.777 0.000 1.133 155 L HN 0.446 nan 8.230 nan 0.000 0.483 156 K N 6.226 126.402 120.400 -0.373 0.000 2.350 156 K HA 0.709 5.029 4.320 0.000 0.000 0.241 156 K C -0.929 175.577 176.600 -0.156 0.000 0.994 156 K CA -0.850 55.317 56.287 -0.199 0.000 0.839 156 K CB 2.225 34.640 32.500 -0.142 0.000 1.244 156 K HN 0.767 nan 8.250 nan 0.000 0.443 157 M N 0.986 120.528 119.600 -0.097 0.000 2.446 157 M HA 0.556 5.036 4.480 0.000 0.000 0.294 157 M C -1.822 174.457 176.300 -0.036 0.000 1.158 157 M CA -0.910 54.356 55.300 -0.057 0.000 0.899 157 M CB 1.962 34.536 32.600 -0.043 0.000 1.687 157 M HN 0.518 nan 8.290 nan 0.000 0.455 158 L N 2.035 123.243 121.223 -0.024 0.000 2.401 158 L HA 0.570 4.910 4.340 0.000 0.000 0.266 158 L C -1.073 175.780 176.870 -0.029 0.000 0.991 158 L CA -0.342 54.487 54.840 -0.018 0.000 0.818 158 L CB 2.639 44.695 42.059 -0.005 0.000 1.321 158 L HN 0.954 nan 8.230 nan 0.000 0.413 159 E N 3.119 123.306 120.200 -0.023 0.000 2.152 159 E HA 0.334 4.684 4.350 0.000 0.000 0.285 159 E C -0.972 175.602 176.600 -0.044 0.000 1.043 159 E CA -0.395 55.982 56.400 -0.039 0.000 0.839 159 E CB 1.489 31.179 29.700 -0.018 0.000 1.069 159 E HN 0.394 nan 8.360 nan 0.000 0.399 160 V N 2.248 122.109 119.914 -0.088 0.000 2.409 160 V HA 0.487 4.607 4.120 0.000 0.000 0.291 160 V C -2.589 173.441 176.094 -0.107 0.000 1.020 160 V CA -2.996 59.269 62.300 -0.059 0.000 0.848 160 V CB 1.125 32.936 31.823 -0.020 0.000 0.990 160 V HN 0.459 nan 8.190 nan 0.000 0.430 161 P HA 0.228 nan 4.420 nan 0.000 0.268 161 P C -0.914 176.365 177.300 -0.035 0.000 1.205 161 P CA 0.142 63.225 63.100 -0.029 0.000 0.771 161 P CB 0.150 31.865 31.700 0.024 0.000 0.858 162 Y N 0.999 121.314 120.300 0.025 0.000 2.425 162 Y HA 0.160 4.709 4.550 -0.000 0.000 0.331 162 Y C 0.847 176.719 175.900 -0.048 0.000 1.157 162 Y CA 0.420 58.529 58.100 0.015 0.000 1.372 162 Y CB 0.320 38.758 38.460 -0.036 0.000 1.253 162 Y HN 0.068 nan 8.280 nan 0.000 0.536 163 V N 3.695 123.654 119.914 0.074 0.000 2.532 163 V HA 0.080 4.200 4.120 0.000 0.000 0.295 163 V C -0.291 175.741 176.094 -0.103 0.000 1.041 163 V CA -1.226 60.986 62.300 -0.147 0.000 0.926 163 V CB 1.693 33.206 31.823 -0.516 0.000 0.992 163 V HN 0.714 nan 8.190 nan 0.000 0.457 164 D N 2.646 122.973 120.400 -0.120 0.000 2.472 164 D HA 0.004 4.644 4.640 0.000 0.000 0.248 164 D C 1.354 177.606 176.300 -0.080 0.000 1.174 164 D CA 0.279 54.230 54.000 -0.081 0.000 0.883 164 D CB 0.606 41.369 40.800 -0.061 0.000 1.149 164 D HN 0.501 nan 8.370 nan 0.000 0.488 165 R N 3.185 123.653 120.500 -0.053 0.000 2.119 165 R HA -0.275 4.065 4.340 0.000 0.000 0.246 165 R C 1.262 177.549 176.300 -0.022 0.000 1.146 165 R CA 2.472 58.553 56.100 -0.032 0.000 0.962 165 R CB -0.131 30.150 30.300 -0.032 0.000 0.863 165 R HN 0.638 nan 8.270 nan 0.000 0.442 166 N N -0.810 117.876 118.700 -0.022 0.000 2.135 166 N HA -0.100 4.640 4.740 0.000 0.000 0.186 166 N C 1.592 177.105 175.510 0.005 0.000 1.027 166 N CA 1.423 54.468 53.050 -0.007 0.000 0.849 166 N CB 0.030 38.512 38.487 -0.009 0.000 1.002 166 N HN 0.202 nan 8.380 nan 0.000 0.425 167 S N 0.211 115.909 115.700 -0.002 0.000 2.442 167 S HA -0.152 4.318 4.470 0.000 0.000 0.236 167 S C 2.287 176.927 174.600 0.067 0.000 1.007 167 S CA 0.842 59.061 58.200 0.032 0.000 0.965 167 S CB -0.617 62.597 63.200 0.023 0.000 0.773 167 S HN 0.612 nan 8.310 nan 0.000 0.504 168 c N 1.847 120.439 118.600 -0.014 0.000 2.492 168 c HA 0.247 4.817 4.570 0.000 0.000 0.279 168 c C 2.407 176.539 174.090 0.070 0.000 1.335 168 c CA 0.274 56.607 56.329 0.007 0.000 1.734 168 c CB -0.969 41.468 42.510 -0.122 0.000 2.027 168 c HN 0.496 nan 8.230 nan 0.000 0.496 169 K N 0.413 120.838 120.400 0.042 0.000 2.148 169 K HA 0.016 4.336 4.320 0.000 0.000 0.204 169 K C 1.986 178.620 176.600 0.056 0.000 1.050 169 K CA 1.344 57.661 56.287 0.051 0.000 0.942 169 K CB -0.121 32.399 32.500 0.033 0.000 0.724 169 K HN 0.582 nan 8.250 nan 0.000 0.446 170 L N 0.236 121.493 121.223 0.056 0.000 2.179 170 L HA -0.101 4.239 4.340 0.000 0.000 0.208 170 L C 2.453 179.359 176.870 0.061 0.000 1.096 170 L CA 1.088 55.957 54.840 0.049 0.000 0.779 170 L CB -0.441 41.644 42.059 0.043 0.000 0.922 170 L HN 0.255 nan 8.230 nan 0.000 0.443 171 S N -1.308 114.458 115.700 0.110 0.000 2.414 171 S HA -0.077 4.393 4.470 0.000 0.000 0.227 171 S C 1.305 175.945 174.600 0.067 0.000 1.022 171 S CA 0.268 58.526 58.200 0.098 0.000 0.958 171 S CB -0.240 63.073 63.200 0.188 0.000 0.797 171 S HN 0.297 nan 8.310 nan 0.000 0.493 172 S N 0.884 116.642 115.700 0.097 0.000 2.549 172 S HA 0.308 4.778 4.470 0.000 0.000 0.279 172 S C 0.882 175.516 174.600 0.057 0.000 1.321 172 S CA -0.412 57.861 58.200 0.122 0.000 1.054 172 S CB 0.796 64.105 63.200 0.181 0.000 0.899 172 S HN 0.381 nan 8.310 nan 0.000 0.497 173 S N 3.473 119.184 115.700 0.018 0.000 2.489 173 S HA 0.217 4.687 4.470 0.000 0.000 0.228 173 S C -0.291 173.918 174.600 -0.651 0.000 0.995 173 S CA 0.422 58.425 58.200 -0.327 0.000 0.934 173 S CB -0.270 62.649 63.200 -0.469 0.000 0.771 173 S HN 0.675 nan 8.310 nan 0.000 0.522 174 F N 0.496 120.510 119.950 0.107 0.000 2.579 174 F HA 0.479 5.005 4.527 -0.002 0.000 0.324 174 F C 0.182 176.054 175.800 0.120 0.000 1.058 174 F CA -1.564 56.480 58.000 0.073 0.000 0.944 174 F CB 0.551 39.534 39.000 -0.028 0.000 1.245 174 F HN -0.167 nan 8.300 nan 0.000 0.477 175 I N 3.844 124.561 120.570 0.245 0.000 2.741 175 I HA -0.061 4.110 4.170 0.000 0.000 0.288 175 I C 0.061 176.314 176.117 0.226 0.000 1.192 175 I CA 0.274 61.678 61.300 0.173 0.000 1.426 175 I CB -0.251 37.819 38.000 0.115 0.000 1.367 175 I HN 0.266 nan 8.210 nan 0.000 0.563 176 I N 6.933 127.611 120.570 0.180 0.000 2.287 176 I HA 0.075 4.245 4.170 0.000 0.000 0.290 176 I C 1.177 177.360 176.117 0.110 0.000 1.069 176 I CA -0.239 61.166 61.300 0.175 0.000 1.237 176 I CB 0.295 38.365 38.000 0.115 0.000 1.418 176 I HN 0.605 nan 8.210 nan 0.000 0.481 177 T N 3.212 117.830 114.554 0.106 0.000 2.701 177 T HA 0.038 4.388 4.350 0.000 0.000 0.303 177 T C 1.242 175.947 174.700 0.007 0.000 1.030 177 T CA -0.338 61.785 62.100 0.038 0.000 1.010 177 T CB 0.759 69.627 68.868 0.000 0.000 1.007 177 T HN 0.645 nan 8.240 nan 0.000 0.532 178 Q N 0.656 120.430 119.800 -0.043 0.000 2.488 178 Q HA -0.083 4.257 4.340 0.000 0.000 0.211 178 Q C 0.393 176.333 176.000 -0.100 0.000 0.967 178 Q CA 0.993 56.758 55.803 -0.064 0.000 0.926 178 Q CB -0.302 28.389 28.738 -0.078 0.000 0.992 178 Q HN 0.674 nan 8.270 nan 0.000 0.506 179 N N 0.473 119.095 118.700 -0.129 0.000 2.279 179 N HA 0.265 5.005 4.740 0.000 0.000 0.226 179 N C -0.248 175.314 175.510 0.086 0.000 1.126 179 N CA 0.263 53.250 53.050 -0.106 0.000 0.846 179 N CB 0.425 38.753 38.487 -0.265 0.000 1.050 179 N HN 0.348 nan 8.380 nan 0.000 0.502 180 M N 0.024 119.688 119.600 0.106 0.000 2.575 180 M HA 0.521 5.001 4.480 0.000 0.000 0.284 180 M C -1.213 175.215 176.300 0.213 0.000 1.253 180 M CA -1.068 54.317 55.300 0.142 0.000 0.861 180 M CB 2.605 35.272 32.600 0.112 0.000 1.733 180 M HN -0.052 nan 8.290 nan 0.000 0.462 181 F N -1.382 118.575 119.950 0.011 0.000 2.662 181 F HA 0.876 5.403 4.527 0.001 0.000 0.312 181 F C -1.674 174.130 175.800 0.008 0.000 1.113 181 F CA -1.113 56.885 58.000 -0.004 0.000 0.951 181 F CB 0.967 39.964 39.000 -0.005 0.000 1.344 181 F HN 0.575 nan 8.300 nan 0.000 0.462 182 c N 1.993 120.681 118.600 0.148 0.000 2.397 182 c HA 1.005 5.575 4.570 0.000 0.000 0.343 182 c C 0.015 174.176 174.090 0.118 0.000 1.188 182 c CA 0.089 56.418 56.329 -0.000 0.000 1.992 182 c CB 0.689 43.124 42.510 -0.124 0.000 2.358 182 c HN 1.121 nan 8.230 nan 0.000 0.518 183 A N 1.628 124.517 122.820 0.116 0.000 2.589 183 A HA 0.937 5.257 4.320 0.000 0.000 0.296 183 A C -0.201 177.498 177.584 0.192 0.000 1.062 183 A CA 0.411 52.523 52.037 0.124 0.000 0.686 183 A CB 1.007 20.027 19.000 0.034 0.000 1.282 183 A HN 2.318 nan 8.150 nan 0.000 0.404 184 G N -0.121 108.765 108.800 0.143 0.000 2.250 184 G HA2 0.324 4.284 3.960 0.000 0.000 0.196 184 G HA3 0.324 4.284 3.960 0.000 0.000 0.196 184 G C 1.098 176.135 174.900 0.229 0.000 1.308 184 G CA 0.819 46.029 45.100 0.184 0.000 1.207 184 G HN 2.261 nan 8.290 nan 0.000 0.505 185 T N -0.486 114.039 114.554 -0.047 0.000 2.824 185 T HA -0.297 4.053 4.350 0.000 0.000 0.259 185 T C 1.266 175.957 174.700 -0.015 0.000 1.024 185 T CA 2.346 64.424 62.100 -0.037 0.000 1.164 185 T CB -0.542 68.314 68.868 -0.019 0.000 0.836 185 T HN 0.682 nan 8.240 nan 0.000 0.485 186 K N 2.053 122.456 120.400 0.004 0.000 2.511 186 K HA -0.031 4.289 4.320 0.000 0.000 0.280 186 K C 0.366 176.973 176.600 0.012 0.000 1.008 186 K CA 0.259 56.555 56.287 0.014 0.000 1.050 186 K CB 0.253 32.769 32.500 0.026 0.000 0.889 186 K HN 0.448 nan 8.250 nan 0.000 0.484 187 Q N 3.998 123.809 119.800 0.017 0.000 3.184 187 Q HA 0.044 4.384 4.340 0.000 0.000 0.288 187 Q C -0.799 175.215 176.000 0.023 0.000 1.412 187 Q CA 0.549 56.366 55.803 0.023 0.000 0.991 187 Q CB 0.063 28.824 28.738 0.039 0.000 1.688 187 Q HN 0.439 nan 8.270 nan 0.000 0.554 188 E N 1.392 121.604 120.200 0.020 0.000 2.278 188 E HA 0.425 4.775 4.350 0.000 0.000 0.272 188 E C -1.396 175.221 176.600 0.028 0.000 0.890 188 E CA -0.502 55.910 56.400 0.019 0.000 0.770 188 E CB 1.850 31.562 29.700 0.021 0.000 1.212 188 E HN 0.139 nan 8.360 nan 0.000 0.415 189 D N 1.021 121.437 120.400 0.026 0.000 2.842 189 D HA 0.301 4.942 4.640 0.000 0.000 0.248 189 D C -1.183 175.135 176.300 0.030 0.000 1.140 189 D CA -0.298 53.725 54.000 0.039 0.000 0.728 189 D CB 1.221 42.032 40.800 0.018 0.000 1.595 189 D HN 0.471 nan 8.370 nan 0.000 0.450 190 A N 0.816 123.666 122.820 0.049 0.000 2.364 190 A HA 0.615 4.935 4.320 0.000 0.000 0.258 190 A C 0.427 178.016 177.584 0.008 0.000 1.131 190 A CA 0.322 52.382 52.037 0.038 0.000 0.800 190 A CB 0.200 19.230 19.000 0.049 0.000 1.086 190 A HN 0.925 nan 8.150 nan 0.000 0.508 191 c N -2.680 115.932 118.600 0.020 0.000 3.272 191 c HA 0.471 5.041 4.570 0.000 0.000 0.363 191 c C -0.407 173.720 174.090 0.060 0.000 1.514 191 c CA -0.536 55.811 56.329 0.030 0.000 1.185 191 c CB 0.555 43.082 42.510 0.028 0.000 1.716 191 c HN 1.025 nan 8.230 nan 0.000 0.440 192 Q N 0.338 120.183 119.800 0.075 0.000 2.286 192 Q HA 0.387 4.727 4.340 0.000 0.000 0.290 192 Q C 1.106 177.174 176.000 0.112 0.000 1.049 192 Q CA 2.021 57.888 55.803 0.106 0.000 0.923 192 Q CB 0.359 29.158 28.738 0.102 0.000 1.183 192 Q HN 1.519 nan 8.270 nan 0.000 0.383 193 G N 3.485 112.366 108.800 0.134 0.000 2.284 193 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 193 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 193 G C 0.466 175.434 174.900 0.113 0.000 1.009 193 G CA 0.195 45.374 45.100 0.131 0.000 0.625 193 G HN 0.723 nan 8.290 nan 0.000 0.501 194 D N 1.407 121.868 120.400 0.102 0.000 2.323 194 D HA 0.164 4.804 4.640 0.000 0.000 0.209 194 D C 1.337 177.694 176.300 0.095 0.000 0.973 194 D CA 0.887 54.941 54.000 0.091 0.000 0.874 194 D CB 0.031 40.876 40.800 0.075 0.000 0.930 194 D HN 0.433 nan 8.370 nan 0.000 0.521 195 S N -0.292 115.473 115.700 0.109 0.000 2.558 195 S HA 0.298 4.768 4.470 0.000 0.000 0.293 195 S C 1.585 176.208 174.600 0.038 0.000 1.292 195 S CA 0.553 58.828 58.200 0.125 0.000 1.063 195 S CB 1.022 64.366 63.200 0.240 0.000 0.831 195 S HN 0.449 nan 8.310 nan 0.000 0.499 196 G N 2.114 110.943 108.800 0.048 0.000 2.241 196 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 196 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 196 G C 0.474 175.418 174.900 0.072 0.000 0.998 196 G CA -0.072 45.033 45.100 0.009 0.000 0.621 196 G HN 1.163 nan 8.290 nan 0.000 0.519 197 G N 0.807 109.667 108.800 0.100 0.000 2.684 197 G HA2 0.525 4.485 3.960 0.000 0.000 0.255 197 G HA3 0.525 4.485 3.960 0.000 0.000 0.255 197 G C -2.009 172.998 174.900 0.178 0.000 1.219 197 G CA -0.046 45.133 45.100 0.132 0.000 0.901 197 G HN 0.377 nan 8.290 nan 0.000 0.548 198 P HA 0.170 nan 4.420 nan 0.000 0.290 198 P C -0.980 176.429 177.300 0.180 0.000 1.276 198 P CA -0.197 63.018 63.100 0.190 0.000 0.808 198 P CB 1.268 33.091 31.700 0.205 0.000 0.966 199 H N 2.915 122.038 119.070 0.089 0.000 2.539 199 H HA 0.507 5.064 4.556 0.000 0.000 0.332 199 H C -1.655 173.681 175.328 0.014 0.000 1.031 199 H CA -0.674 55.368 56.048 -0.010 0.000 1.206 199 H CB 1.250 30.931 29.762 -0.134 0.000 1.446 199 H HN 0.112 nan 8.280 nan 0.000 0.496 200 V N 4.405 124.188 119.914 -0.218 0.000 2.876 200 V HA 0.345 4.465 4.120 0.000 0.000 0.312 200 V C -0.435 175.625 176.094 -0.057 0.000 1.085 200 V CA -0.532 61.728 62.300 -0.065 0.000 0.945 200 V CB 2.550 34.276 31.823 -0.163 0.000 1.017 200 V HN 0.922 nan 8.190 nan 0.000 0.428 201 T N 4.559 119.159 114.554 0.076 0.000 2.792 201 T HA 0.453 4.803 4.350 0.000 0.000 0.280 201 T C -0.395 174.331 174.700 0.042 0.000 0.990 201 T CA -0.487 61.660 62.100 0.079 0.000 0.960 201 T CB 1.136 70.103 68.868 0.166 0.000 0.939 201 T HN 0.665 nan 8.240 nan 0.000 0.439 202 R N 2.923 123.336 120.500 -0.145 0.000 2.254 202 R HA 0.486 4.826 4.340 0.000 0.000 0.318 202 R C -1.562 174.721 176.300 -0.028 0.000 1.031 202 R CA -0.474 55.371 56.100 -0.425 0.000 0.905 202 R CB 0.364 30.176 30.300 -0.814 0.000 1.050 202 R HN 0.591 nan 8.270 nan 0.000 0.456 203 F N 5.145 125.089 119.950 -0.010 0.000 2.577 203 F HA 0.280 4.807 4.527 0.000 0.000 0.344 203 F C -0.523 175.357 175.800 0.132 0.000 1.145 203 F CA -0.617 57.447 58.000 0.108 0.000 0.996 203 F CB 0.944 40.090 39.000 0.244 0.000 1.248 203 F HN 0.734 nan 8.300 nan 0.000 0.447 204 K N 5.235 125.389 120.400 -0.410 0.000 3.257 204 K HA -0.243 4.078 4.320 0.000 0.000 0.270 204 K C -0.410 176.156 176.600 -0.058 0.000 0.984 204 K CA 1.089 57.220 56.287 -0.259 0.000 0.739 204 K CB -1.066 31.275 32.500 -0.264 0.000 1.351 204 K HN 0.877 nan 8.250 nan 0.000 0.463 205 D N -1.704 118.652 120.400 -0.074 0.000 3.059 205 D HA -0.134 4.506 4.640 0.000 0.000 0.220 205 D C -0.524 175.831 176.300 0.091 0.000 1.169 205 D CA 2.049 56.061 54.000 0.019 0.000 0.902 205 D CB -0.876 39.963 40.800 0.064 0.000 1.116 205 D HN 0.464 nan 8.370 nan 0.000 0.417 206 T N 0.293 114.864 114.554 0.029 0.000 2.824 206 T HA 0.479 4.829 4.350 0.000 0.000 0.282 206 T C -0.414 174.201 174.700 -0.142 0.000 0.993 206 T CA -0.499 61.620 62.100 0.031 0.000 0.967 206 T CB 1.129 70.030 68.868 0.054 0.000 0.960 206 T HN -0.127 nan 8.240 nan 0.000 0.441 207 Y N 2.271 122.373 120.300 -0.329 0.000 2.328 207 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 207 Y C -0.285 175.232 175.900 -0.639 0.000 1.008 207 Y CA -1.289 56.568 58.100 -0.404 0.000 1.129 207 Y CB 0.597 38.655 38.460 -0.670 0.000 1.185 207 Y HN 0.540 nan 8.280 nan 0.000 0.476 208 F N 1.386 121.312 119.950 -0.040 0.000 2.480 208 F HA 0.507 5.034 4.527 -0.000 0.000 0.329 208 F C -0.216 175.562 175.800 -0.037 0.000 1.091 208 F CA -1.458 56.533 58.000 -0.014 0.000 0.972 208 F CB 1.209 40.267 39.000 0.097 0.000 1.150 208 F HN 0.039 nan 8.300 nan 0.000 0.467 209 V N 2.077 122.071 119.914 0.133 0.000 2.450 209 V HA 0.054 4.174 4.120 0.000 0.000 0.281 209 V C 0.689 176.904 176.094 0.202 0.000 1.019 209 V CA 0.654 63.025 62.300 0.118 0.000 1.062 209 V CB 0.181 32.074 31.823 0.116 0.000 0.979 209 V HN 1.052 nan 8.190 nan 0.000 0.477 210 T N 0.667 115.373 114.554 0.254 0.000 2.975 210 T HA 0.492 4.842 4.350 0.000 0.000 0.257 210 T C 0.636 175.522 174.700 0.310 0.000 1.003 210 T CA 0.389 62.640 62.100 0.252 0.000 0.932 210 T CB 0.830 69.874 68.868 0.293 0.000 1.087 210 T HN 0.986 nan 8.240 nan 0.000 0.512 211 G N 0.515 109.544 108.800 0.382 0.000 2.576 211 G HA2 0.620 4.580 3.960 0.000 0.000 0.290 211 G HA3 0.620 4.580 3.960 0.000 0.000 0.290 211 G C -2.137 172.967 174.900 0.340 0.000 1.442 211 G CA -0.990 44.345 45.100 0.392 0.000 0.792 211 G HN 0.295 nan 8.290 nan 0.000 0.491 212 I N 0.778 121.538 120.570 0.317 0.000 2.436 212 I HA 0.281 4.451 4.170 0.000 0.000 0.289 212 I C 0.162 176.461 176.117 0.303 0.000 1.010 212 I CA -1.072 60.392 61.300 0.273 0.000 1.098 212 I CB 2.230 40.341 38.000 0.185 0.000 1.266 212 I HN 0.184 nan 8.210 nan 0.000 0.434 213 V N 5.574 125.672 119.914 0.308 0.000 2.452 213 V HA -0.074 4.046 4.120 0.000 0.000 0.286 213 V C 0.943 177.075 176.094 0.063 0.000 0.995 213 V CA 0.810 63.192 62.300 0.136 0.000 1.116 213 V CB 0.548 32.461 31.823 0.149 0.000 0.954 213 V HN 0.968 nan 8.190 nan 0.000 0.473 214 S N 5.511 121.157 115.700 -0.090 0.000 2.783 214 S HA 0.343 4.813 4.470 0.000 0.000 0.205 214 S C 0.185 174.932 174.600 0.245 0.000 0.910 214 S CA 0.274 58.576 58.200 0.170 0.000 0.861 214 S CB 0.423 63.730 63.200 0.179 0.000 0.830 214 S HN 0.890 nan 8.310 nan 0.000 0.630 215 W N -0.491 120.675 121.300 -0.223 0.000 2.803 215 W HA 0.611 5.276 4.660 0.008 0.000 0.424 215 W C -0.537 175.805 176.519 -0.296 0.000 1.092 215 W CA -0.372 56.808 57.345 -0.275 0.000 1.184 215 W CB 0.281 29.441 29.460 -0.502 0.000 1.470 215 W HN 0.631 nan 8.180 nan 0.000 0.598 216 G N 0.280 109.087 108.800 0.011 0.000 2.355 216 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 216 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 216 G C -1.925 173.063 174.900 0.147 0.000 1.507 216 G CA -0.927 44.080 45.100 -0.156 0.000 0.823 216 G HN 0.487 nan 8.290 nan 0.000 0.569 220 c N -0.140 118.469 118.600 0.014 0.000 2.516 220 c HA 0.729 5.299 4.570 0.000 0.000 0.338 220 c C 0.978 175.071 174.090 0.005 0.000 1.132 220 c CA 0.569 56.902 56.329 0.007 0.000 1.310 220 c CB 0.273 42.797 42.510 0.023 0.000 1.898 220 c HN 2.507 nan 8.230 nan 0.000 0.452 221 A N 2.654 125.468 122.820 -0.010 0.000 2.832 221 A HA -0.228 4.092 4.320 0.000 0.000 0.280 221 A C 1.199 178.768 177.584 -0.027 0.000 1.464 221 A CA 1.723 53.752 52.037 -0.013 0.000 0.804 221 A CB -1.448 17.558 19.000 0.011 0.000 1.020 221 A HN 0.953 nan 8.150 nan 0.000 0.563 222 R N -0.842 119.633 120.500 -0.042 0.000 0.783 222 R HA 0.342 4.682 4.340 0.000 0.000 0.060 222 R C 2.135 178.382 176.300 -0.089 0.000 0.533 222 R CA 0.568 56.639 56.100 -0.048 0.000 2.119 222 R CB -0.703 29.574 30.300 -0.038 0.000 0.516 222 R HN 1.337 nan 8.270 nan 0.000 0.787 223 G N 1.467 110.143 108.800 -0.207 0.000 2.359 223 G HA2 -0.320 3.640 3.960 0.000 0.000 0.311 223 G HA3 -0.320 3.640 3.960 0.000 0.000 0.311 223 G C 0.040 174.710 174.900 -0.384 0.000 1.025 223 G CA 1.323 46.270 45.100 -0.256 0.000 0.694 223 G HN 0.157 nan 8.290 nan 0.000 0.542 224 K N -0.739 119.420 120.400 -0.401 0.000 2.207 224 K HA 0.616 4.936 4.320 0.000 0.000 0.255 224 K C -0.643 175.661 176.600 -0.493 0.000 0.941 224 K CA -0.675 55.403 56.287 -0.348 0.000 0.825 224 K CB 1.563 33.976 32.500 -0.145 0.000 1.119 224 K HN 0.160 nan 8.250 nan 0.000 0.430 225 Y N -1.041 119.210 120.300 -0.081 0.000 2.699 225 Y HA 0.522 5.072 4.550 -0.001 0.000 0.326 225 Y C 1.120 176.902 175.900 -0.197 0.000 1.141 225 Y CA -0.892 57.149 58.100 -0.099 0.000 1.246 225 Y CB 0.977 39.391 38.460 -0.077 0.000 1.426 225 Y HN 0.640 nan 8.280 nan 0.000 0.559 226 G N 1.131 109.943 108.800 0.021 0.000 2.332 226 G HA2 0.557 4.517 3.960 0.000 0.000 0.310 226 G HA3 0.557 4.517 3.960 0.000 0.000 0.310 226 G C -1.102 173.499 174.900 -0.498 0.000 1.123 226 G CA -0.456 44.490 45.100 -0.257 0.000 0.873 226 G HN 0.301 nan 8.290 nan 0.000 0.460 227 I N 1.741 121.764 120.570 -0.911 0.000 2.359 227 I HA 0.390 4.560 4.170 0.000 0.000 0.294 227 I C -0.874 174.598 176.117 -1.076 0.000 0.987 227 I CA -1.169 59.526 61.300 -1.008 0.000 1.225 227 I CB 0.910 37.928 38.000 -1.637 0.000 1.366 227 I HN 0.362 nan 8.210 nan 0.000 0.466 228 Y N 2.573 122.449 120.300 -0.706 0.000 2.485 228 Y HA 0.382 4.933 4.550 0.001 0.000 0.345 228 Y C 0.839 176.497 175.900 -0.402 0.000 0.998 228 Y CA -0.854 56.864 58.100 -0.636 0.000 1.059 228 Y CB 1.676 39.458 38.460 -1.129 0.000 1.234 228 Y HN 0.429 nan 8.280 nan 0.000 0.461 229 T N 2.102 116.694 114.554 0.064 0.000 2.916 229 T HA 0.074 4.424 4.350 0.000 0.000 0.303 229 T C -0.057 174.867 174.700 0.373 0.000 1.025 229 T CA -0.487 61.736 62.100 0.205 0.000 1.142 229 T CB 0.214 69.192 68.868 0.184 0.000 0.947 229 T HN 0.402 nan 8.240 nan 0.000 0.544 230 K N 3.624 124.288 120.400 0.440 0.000 2.219 230 K HA 0.253 4.573 4.320 0.000 0.000 0.280 230 K C 1.026 177.839 176.600 0.355 0.000 1.104 230 K CA -0.318 56.234 56.287 0.443 0.000 0.925 230 K CB -0.170 32.469 32.500 0.232 0.000 1.261 230 K HN 0.363 nan 8.250 nan 0.000 0.445 231 V N 2.899 123.026 119.914 0.356 0.000 2.287 231 V HA -0.316 3.804 4.120 0.000 0.000 0.248 231 V C 2.199 178.437 176.094 0.241 0.000 1.053 231 V CA 2.514 65.017 62.300 0.339 0.000 1.027 231 V CB -0.782 31.206 31.823 0.274 0.000 0.646 231 V HN 1.023 nan 8.190 nan 0.000 0.447 232 T N -1.003 113.613 114.554 0.104 0.000 2.896 232 T HA -0.200 4.150 4.350 0.000 0.000 0.270 232 T C 1.592 176.280 174.700 -0.019 0.000 1.104 232 T CA 1.511 63.627 62.100 0.026 0.000 1.115 232 T CB -0.467 68.359 68.868 -0.069 0.000 0.843 232 T HN 0.529 nan 8.240 nan 0.000 0.523 233 A N -0.156 122.607 122.820 -0.095 0.000 2.178 233 A HA 0.485 4.805 4.320 0.000 0.000 0.211 233 A C 1.236 178.553 177.584 -0.444 0.000 1.157 233 A CA -0.027 51.814 52.037 -0.327 0.000 0.780 233 A CB -0.354 18.318 19.000 -0.546 0.000 0.828 233 A HN 0.542 nan 8.150 nan 0.000 0.476 234 F N -1.268 118.755 119.950 0.121 0.000 2.698 234 F HA 0.274 4.801 4.527 -0.000 0.000 0.304 234 F C 1.238 177.204 175.800 0.277 0.000 1.108 234 F CA -0.525 57.598 58.000 0.205 0.000 1.263 234 F CB 0.349 39.442 39.000 0.155 0.000 1.013 234 F HN 0.005 nan 8.300 nan 0.000 0.532 235 L N 0.754 122.161 121.223 0.306 0.000 2.013 235 L HA -0.226 4.114 4.340 0.000 0.000 0.212 235 L C 2.518 179.532 176.870 0.240 0.000 1.073 235 L CA 1.747 56.735 54.840 0.246 0.000 0.753 235 L CB -0.976 41.176 42.059 0.154 0.000 0.890 235 L HN 0.153 nan 8.230 nan 0.000 0.432 236 K N -1.854 118.683 120.400 0.228 0.000 2.057 236 K HA -0.265 4.055 4.320 0.000 0.000 0.207 236 K C 2.238 178.987 176.600 0.248 0.000 1.049 236 K CA 1.739 58.143 56.287 0.195 0.000 0.931 236 K CB -0.410 32.194 32.500 0.173 0.000 0.714 236 K HN 0.349 nan 8.250 nan 0.000 0.440 237 W N 1.007 122.406 121.300 0.166 0.000 2.388 237 W HA -0.085 4.575 4.660 0.000 0.000 0.294 237 W C 1.418 177.999 176.519 0.103 0.000 1.212 237 W CA 1.157 58.600 57.345 0.163 0.000 1.271 237 W CB 0.009 29.660 29.460 0.319 0.000 1.126 237 W HN -0.001 nan 8.180 nan 0.000 0.535 238 I N 0.425 121.270 120.570 0.458 0.000 2.252 238 I HA -0.279 3.891 4.170 0.000 0.000 0.245 238 I C 1.943 178.027 176.117 -0.055 0.000 1.102 238 I CA 1.776 63.204 61.300 0.213 0.000 1.385 238 I CB -0.566 37.623 38.000 0.314 0.000 1.064 238 I HN -0.121 nan 8.210 nan 0.000 0.414 239 D N 0.729 121.134 120.400 0.009 0.000 2.092 239 D HA -0.161 4.479 4.640 0.000 0.000 0.193 239 D C 2.371 178.589 176.300 -0.136 0.000 0.994 239 D CA 1.294 55.266 54.000 -0.047 0.000 0.828 239 D CB -0.023 40.785 40.800 0.014 0.000 0.963 239 D HN 0.142 nan 8.370 nan 0.000 0.450 240 R N 0.096 120.509 120.500 -0.145 0.000 2.105 240 R HA -0.050 4.290 4.340 0.000 0.000 0.239 240 R C 2.376 178.486 176.300 -0.316 0.000 1.135 240 R CA 1.158 57.140 56.100 -0.198 0.000 0.967 240 R CB -0.335 29.855 30.300 -0.184 0.000 0.861 240 R HN 0.079 nan 8.270 nan 0.000 0.442 241 S N 1.020 116.426 115.700 -0.491 0.000 2.382 241 S HA -0.074 4.396 4.470 0.000 0.000 0.228 241 S C 1.882 176.168 174.600 -0.522 0.000 1.027 241 S CA 1.258 59.118 58.200 -0.566 0.000 0.991 241 S CB -0.037 62.666 63.200 -0.829 0.000 0.823 241 S HN 0.275 nan 8.310 nan 0.000 0.469 242 M N 0.605 119.823 119.600 -0.637 0.000 2.562 242 M HA 0.037 4.518 4.480 0.000 0.000 0.257 242 M C 1.981 178.036 176.300 -0.408 0.000 1.099 242 M CA 0.865 55.523 55.300 -1.069 0.000 1.099 242 M CB -0.147 31.989 32.600 -0.774 0.000 1.427 242 M HN 0.132 nan 8.290 nan 0.000 0.489 243 K N 0.501 120.769 120.400 -0.220 0.000 2.356 243 K HA 0.041 4.361 4.320 0.000 0.000 0.195 243 K C 0.065 176.636 176.600 -0.048 0.000 1.037 243 K CA 0.763 57.001 56.287 -0.081 0.000 1.014 243 K CB 0.497 32.952 32.500 -0.074 0.000 0.815 243 K HN 0.228 nan 8.250 nan 0.000 0.507 244 T N 0.000 114.511 114.554 -0.071 0.000 3.816 244 T HA 0.000 4.350 4.350 0.000 0.000 0.228 244 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 244 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658