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 2xby_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 0.000 176.071 176.117 -0.077 0.000 1.063 16 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 17 V N 5.746 125.618 119.914 -0.071 0.000 2.432 17 V HA 0.743 4.864 4.120 0.001 0.000 0.271 17 V C 1.083 177.137 176.094 -0.067 0.000 1.046 17 V CA 1.170 63.401 62.300 -0.114 0.000 0.945 17 V CB 0.558 32.341 31.823 -0.067 0.000 0.992 17 V HN 1.150 nan 8.190 nan 0.000 0.471 18 G N 4.082 112.834 108.800 -0.080 0.000 2.542 18 G HA2 0.327 4.288 3.960 0.001 0.000 0.235 18 G HA3 0.327 4.288 3.960 0.001 0.000 0.235 18 G C 0.554 175.434 174.900 -0.034 0.000 1.286 18 G CA -0.366 44.714 45.100 -0.033 0.000 0.904 18 G HN 2.277 nan 8.290 nan 0.000 0.577 19 G N -1.533 107.256 108.800 -0.018 0.000 2.601 19 G HA2 0.255 4.215 3.960 0.001 0.000 0.261 19 G HA3 0.255 4.215 3.960 0.001 0.000 0.261 19 G C -0.009 174.873 174.900 -0.030 0.000 1.289 19 G CA 1.683 46.770 45.100 -0.022 0.000 0.920 19 G HN 1.863 nan 8.290 nan 0.000 0.571 20 Q N -0.932 118.845 119.800 -0.039 0.000 2.857 20 Q HA 0.581 4.921 4.340 0.001 0.000 0.319 20 Q C -0.836 175.125 176.000 -0.065 0.000 0.963 20 Q CA -0.983 54.794 55.803 -0.043 0.000 0.770 20 Q CB 1.519 30.237 28.738 -0.034 0.000 1.492 20 Q HN 0.675 nan 8.270 nan 0.000 0.493 21 E N 0.388 120.549 120.200 -0.064 0.000 2.331 21 E HA 0.236 4.587 4.350 0.001 0.000 0.272 21 E C -0.815 175.730 176.600 -0.093 0.000 1.036 21 E CA -0.408 55.940 56.400 -0.085 0.000 0.864 21 E CB 0.940 30.600 29.700 -0.065 0.000 1.035 21 E HN 0.337 nan 8.360 nan 0.000 0.408 22 c N 3.418 121.942 118.600 -0.127 0.000 2.637 22 c HA 0.114 4.684 4.570 0.001 0.000 0.418 22 c C 0.790 174.813 174.090 -0.111 0.000 1.319 22 c CA -0.388 55.862 56.329 -0.131 0.000 1.949 22 c CB -0.508 41.894 42.510 -0.179 0.000 2.639 22 c HN 0.609 nan 8.230 nan 0.000 0.594 23 K N 1.324 121.664 120.400 -0.099 0.000 2.098 23 K HA 0.212 4.532 4.320 0.001 0.000 0.244 23 K C -0.281 176.260 176.600 -0.099 0.000 1.014 23 K CA -0.545 55.694 56.287 -0.081 0.000 0.917 23 K CB 0.506 32.968 32.500 -0.063 0.000 1.072 23 K HN 0.600 nan 8.250 nan 0.000 0.477 24 D N 0.015 120.367 120.400 -0.080 0.000 2.586 24 D HA 0.022 4.662 4.640 0.001 0.000 0.234 24 D C 0.986 177.220 176.300 -0.110 0.000 1.132 24 D CA 2.181 56.130 54.000 -0.084 0.000 0.860 24 D CB 0.151 40.917 40.800 -0.057 0.000 1.159 24 D HN 0.683 nan 8.370 nan 0.000 0.490 25 G N 3.066 111.780 108.800 -0.144 0.000 2.184 25 G HA2 -0.396 3.565 3.960 0.001 0.000 0.264 25 G HA3 -0.396 3.565 3.960 0.001 0.000 0.264 25 G C 0.994 175.733 174.900 -0.269 0.000 0.975 25 G CA 0.601 45.590 45.100 -0.184 0.000 0.642 25 G HN 0.610 nan 8.290 nan 0.000 0.536 26 E N -1.003 119.037 120.200 -0.266 0.000 2.170 26 E HA 0.093 4.444 4.350 0.001 0.000 0.191 26 E C 0.731 177.023 176.600 -0.512 0.000 0.981 26 E CA 1.116 57.331 56.400 -0.309 0.000 0.830 26 E CB -0.013 29.569 29.700 -0.198 0.000 0.775 26 E HN 0.538 nan 8.360 nan 0.000 0.470 27 c N 1.877 120.140 118.600 -0.561 0.000 3.401 27 c HA 0.283 4.854 4.570 0.001 0.000 0.204 27 c C -1.484 172.087 174.090 -0.865 0.000 1.522 27 c CA -1.090 54.779 56.329 -0.767 0.000 1.409 27 c CB 0.349 42.628 42.510 -0.386 0.000 1.967 27 c HN 0.361 nan 8.230 nan 0.000 0.496 28 P HA -0.100 nan 4.420 nan 0.000 0.220 28 P C 0.838 177.868 177.300 -0.449 0.000 1.148 28 P CA 1.463 64.160 63.100 -0.672 0.000 0.803 28 P CB 0.026 31.366 31.700 -0.600 0.000 0.782 29 W N -0.036 121.216 121.300 -0.080 0.000 3.345 29 W HA 0.407 5.068 4.660 0.001 0.000 0.282 29 W C 0.630 177.146 176.519 -0.006 0.000 1.302 29 W CA -0.811 56.504 57.345 -0.050 0.000 1.724 29 W CB -1.624 27.802 29.460 -0.056 0.000 1.104 29 W HN -0.088 nan 8.180 nan 0.000 0.694 30 Q N 2.490 122.294 119.800 0.007 0.000 2.314 30 Q HA 0.520 4.861 4.340 0.001 0.000 0.258 30 Q C -0.450 175.615 176.000 0.108 0.000 0.954 30 Q CA 0.197 56.056 55.803 0.092 0.000 0.890 30 Q CB 1.141 29.884 28.738 0.008 0.000 1.210 30 Q HN 0.239 nan 8.270 nan 0.000 0.410 31 A N 3.635 126.533 122.820 0.129 0.000 2.469 31 A HA 0.798 5.119 4.320 0.001 0.000 0.299 31 A C -1.915 175.723 177.584 0.090 0.000 1.098 31 A CA -0.754 51.347 52.037 0.106 0.000 0.737 31 A CB 1.466 20.524 19.000 0.095 0.000 1.312 31 A HN 0.715 nan 8.150 nan 0.000 0.414 32 L N 1.163 122.410 121.223 0.041 0.000 2.409 32 L HA 0.631 4.972 4.340 0.001 0.000 0.272 32 L C -1.433 175.372 176.870 -0.108 0.000 0.980 32 L CA -0.257 54.556 54.840 -0.045 0.000 0.826 32 L CB 1.482 43.469 42.059 -0.120 0.000 1.268 32 L HN 0.618 nan 8.230 nan 0.000 0.407 33 L N 6.338 127.400 121.223 -0.269 0.000 2.290 33 L HA 0.513 4.854 4.340 0.001 0.000 0.284 33 L C -0.099 176.591 176.870 -0.301 0.000 1.078 33 L CA -0.530 54.108 54.840 -0.336 0.000 0.815 33 L CB 0.881 42.436 42.059 -0.840 0.000 1.162 33 L HN 0.627 nan 8.230 nan 0.000 0.435 34 I N 0.049 120.678 120.570 0.099 0.000 2.474 34 I HA 0.512 4.683 4.170 0.001 0.000 0.294 34 I C -0.256 176.140 176.117 0.465 0.000 1.005 34 I CA -0.905 60.541 61.300 0.242 0.000 1.113 34 I CB 1.711 39.776 38.000 0.108 0.000 1.289 34 I HN 0.564 nan 8.210 nan 0.000 0.436 35 N N 3.538 122.505 118.700 0.445 0.000 2.374 35 N HA 0.137 4.877 4.740 0.001 0.000 0.284 35 N C 0.372 175.963 175.510 0.135 0.000 1.280 35 N CA -0.386 52.807 53.050 0.240 0.000 0.963 35 N CB 0.127 38.609 38.487 -0.008 0.000 1.141 35 N HN 0.690 nan 8.380 nan 0.000 0.565 36 E N -0.978 119.261 120.200 0.066 0.000 2.333 36 E HA -0.122 4.229 4.350 0.001 0.000 0.198 36 E C 0.221 176.841 176.600 0.034 0.000 1.007 36 E CA 0.813 57.238 56.400 0.042 0.000 0.845 36 E CB -0.033 29.678 29.700 0.018 0.000 0.766 36 E HN 0.523 nan 8.360 nan 0.000 0.507 37 E N 0.398 120.620 120.200 0.036 0.000 2.463 37 E HA 0.031 4.382 4.350 0.001 0.000 0.193 37 E C -0.021 176.602 176.600 0.038 0.000 1.041 37 E CA -0.088 56.330 56.400 0.030 0.000 0.879 37 E CB 0.158 29.872 29.700 0.025 0.000 0.997 37 E HN 0.215 nan 8.360 nan 0.000 0.478 38 N N 1.446 120.179 118.700 0.056 0.000 2.782 38 N HA -0.211 4.530 4.740 0.001 0.000 0.251 38 N C -0.023 175.517 175.510 0.050 0.000 1.101 38 N CA 0.927 54.008 53.050 0.052 0.000 0.764 38 N CB -1.188 37.315 38.487 0.027 0.000 1.122 38 N HN 0.433 nan 8.380 nan 0.000 0.561 39 E N 0.536 120.784 120.200 0.080 0.000 2.191 39 E HA 0.489 4.840 4.350 0.001 0.000 0.278 39 E C 0.569 177.257 176.600 0.145 0.000 0.972 39 E CA -0.515 55.932 56.400 0.079 0.000 0.804 39 E CB 0.908 30.654 29.700 0.076 0.000 1.110 39 E HN 0.244 nan 8.360 nan 0.000 0.394 40 G N 2.815 111.648 108.800 0.055 0.000 2.398 40 G HA2 0.229 4.190 3.960 0.001 0.000 0.246 40 G HA3 0.229 4.190 3.960 0.001 0.000 0.246 40 G C -0.086 174.904 174.900 0.150 0.000 1.289 40 G CA -0.198 44.911 45.100 0.016 0.000 0.869 40 G HN 0.646 nan 8.290 nan 0.000 0.543 41 F N -1.237 118.707 119.950 -0.010 0.000 2.925 41 F HA 0.561 5.089 4.527 0.001 0.000 0.355 41 F C 0.079 175.881 175.800 0.003 0.000 1.073 41 F CA -1.253 56.750 58.000 0.005 0.000 1.127 41 F CB 0.126 39.126 39.000 0.000 0.000 1.123 41 F HN 0.537 nan 8.300 nan 0.000 0.551 42 c N 0.487 118.785 118.600 -0.503 0.000 3.292 42 c HA 0.750 5.320 4.570 0.001 0.000 0.338 42 c C 0.627 174.542 174.090 -0.291 0.000 1.323 42 c CA -0.507 55.611 56.329 -0.352 0.000 1.232 42 c CB 1.152 43.371 42.510 -0.486 0.000 1.517 42 c HN 0.710 nan 8.230 nan 0.000 0.470 43 G N -0.068 108.654 108.800 -0.131 0.000 2.642 43 G HA2 0.840 4.801 3.960 0.001 0.000 0.291 43 G HA3 0.840 4.801 3.960 0.001 0.000 0.291 43 G C -0.320 174.545 174.900 -0.059 0.000 1.345 43 G CA 0.125 45.199 45.100 -0.044 0.000 1.043 43 G HN 1.448 nan 8.290 nan 0.000 0.528 44 G N -2.288 106.526 108.800 0.023 0.000 2.623 44 G HA2 0.537 4.498 3.960 0.001 0.000 0.290 44 G HA3 0.537 4.498 3.960 0.001 0.000 0.290 44 G C -1.374 173.596 174.900 0.116 0.000 1.437 44 G CA -0.366 44.765 45.100 0.051 0.000 0.798 44 G HN 0.649 nan 8.290 nan 0.000 0.488 45 T N 1.031 115.668 114.554 0.139 0.000 2.824 45 T HA 0.479 4.829 4.350 0.001 0.000 0.282 45 T C 0.234 175.043 174.700 0.182 0.000 0.993 45 T CA -0.226 61.982 62.100 0.181 0.000 0.967 45 T CB 1.271 70.236 68.868 0.163 0.000 0.960 45 T HN 0.420 nan 8.240 nan 0.000 0.441 46 I N 3.942 124.635 120.570 0.206 0.000 2.517 46 I HA 0.119 4.290 4.170 0.001 0.000 0.285 46 I C 0.971 177.201 176.117 0.188 0.000 1.106 46 I CA 0.060 61.477 61.300 0.196 0.000 1.402 46 I CB 0.645 38.759 38.000 0.191 0.000 1.399 46 I HN 0.591 nan 8.210 nan 0.000 0.535 47 L N 5.001 126.348 121.223 0.208 0.000 2.500 47 L HA 0.169 4.510 4.340 0.001 0.000 0.219 47 L C 0.798 177.806 176.870 0.230 0.000 1.057 47 L CA 0.291 55.248 54.840 0.194 0.000 0.854 47 L CB 0.123 42.303 42.059 0.201 0.000 1.078 47 L HN 0.808 nan 8.230 nan 0.000 0.480 48 S N -2.040 113.848 115.700 0.313 0.000 2.724 48 S HA 0.070 4.540 4.470 0.001 0.000 0.278 48 S C 0.372 175.186 174.600 0.357 0.000 1.190 48 S CA -0.268 58.162 58.200 0.383 0.000 0.860 48 S CB 1.133 64.553 63.200 0.367 0.000 1.206 48 S HN 0.237 nan 8.310 nan 0.000 0.507 49 E N -0.045 120.263 120.200 0.180 0.000 2.268 49 E HA -0.044 4.306 4.350 0.001 0.000 0.195 49 E C 0.482 176.865 176.600 -0.361 0.000 0.995 49 E CA 1.087 57.338 56.400 -0.248 0.000 0.836 49 E CB -0.339 29.043 29.700 -0.530 0.000 0.763 49 E HN 0.562 nan 8.360 nan 0.000 0.491 50 F N -0.575 119.342 119.950 -0.057 0.000 2.724 50 F HA 0.292 4.820 4.527 0.001 0.000 0.306 50 F C -0.151 175.370 175.800 -0.466 0.000 1.100 50 F CA -0.178 57.651 58.000 -0.285 0.000 1.255 50 F CB 0.638 39.401 39.000 -0.395 0.000 1.072 50 F HN -0.123 nan 8.300 nan 0.000 0.589 51 Y N 0.603 121.017 120.300 0.191 0.000 2.409 51 Y HA 0.538 5.089 4.550 0.001 0.000 0.343 51 Y C -0.164 175.813 175.900 0.127 0.000 0.973 51 Y CA -1.465 56.723 58.100 0.148 0.000 1.064 51 Y CB 1.369 39.910 38.460 0.134 0.000 1.207 51 Y HN -0.347 nan 8.280 nan 0.000 0.452 52 I N 4.447 125.175 120.570 0.264 0.000 2.441 52 I HA 0.282 4.453 4.170 0.001 0.000 0.295 52 I C -0.740 175.505 176.117 0.214 0.000 0.994 52 I CA -0.931 60.491 61.300 0.203 0.000 1.144 52 I CB 1.596 39.688 38.000 0.154 0.000 1.314 52 I HN 0.455 nan 8.210 nan 0.000 0.445 53 L N 5.922 127.256 121.223 0.185 0.000 2.295 53 L HA 0.671 5.011 4.340 0.001 0.000 0.285 53 L C 0.012 176.953 176.870 0.118 0.000 1.035 53 L CA 0.712 55.655 54.840 0.172 0.000 0.806 53 L CB 1.494 43.657 42.059 0.172 0.000 1.214 53 L HN 0.797 nan 8.230 nan 0.000 0.426 54 T N 3.017 117.622 114.554 0.084 0.000 2.647 54 T HA 0.825 5.175 4.350 0.001 0.000 0.295 54 T C -1.398 173.266 174.700 -0.060 0.000 1.126 54 T CA -0.069 62.032 62.100 0.000 0.000 1.040 54 T CB 1.196 70.033 68.868 -0.051 0.000 1.472 54 T HN 0.836 nan 8.240 nan 0.000 0.500 55 A N 0.498 123.220 122.820 -0.164 0.000 2.301 55 A HA 0.750 5.070 4.320 0.001 0.000 0.312 55 A C 1.401 178.768 177.584 -0.362 0.000 1.182 55 A CA 0.193 52.075 52.037 -0.258 0.000 0.826 55 A CB 0.547 19.349 19.000 -0.329 0.000 1.134 55 A HN 1.167 nan 8.150 nan 0.000 0.501 56 A N 1.254 123.808 122.820 -0.443 0.000 1.940 56 A HA -0.191 4.130 4.320 0.001 0.000 0.219 56 A C 1.823 179.052 177.584 -0.593 0.000 1.176 56 A CA 1.929 53.642 52.037 -0.539 0.000 0.631 56 A CB -1.076 17.433 19.000 -0.818 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.446 57 H N -1.714 116.890 119.070 -0.776 0.000 2.491 57 H HA -0.094 4.463 4.556 0.001 0.000 0.290 57 H C 1.842 177.180 175.328 0.017 0.000 1.050 57 H CA 1.423 57.215 56.048 -0.426 0.000 1.309 57 H CB -0.736 28.798 29.762 -0.380 0.000 1.392 57 H HN 0.426 nan 8.280 nan 0.000 0.554 58 c N 1.224 119.562 118.600 -0.436 0.000 2.432 58 c HA 0.010 4.581 4.570 0.001 0.000 0.280 58 c C 2.997 177.130 174.090 0.071 0.000 1.353 58 c CA 0.199 56.449 56.329 -0.131 0.000 1.766 58 c CB -1.017 41.327 42.510 -0.276 0.000 1.924 58 c HN 0.520 nan 8.230 nan 0.000 0.509 59 L N -0.854 120.400 121.223 0.052 0.000 2.265 59 L HA -0.136 4.205 4.340 0.001 0.000 0.215 59 L C 0.767 177.683 176.870 0.076 0.000 1.117 59 L CA 1.135 56.010 54.840 0.059 0.000 0.782 59 L CB -0.544 41.515 42.059 0.000 0.000 0.914 59 L HN 0.392 nan 8.230 nan 0.000 0.441 60 Y N 0.909 121.236 120.300 0.046 0.000 2.994 60 Y HA 0.396 4.946 4.550 0.001 0.000 0.393 60 Y C 1.226 177.139 175.900 0.021 0.000 1.118 60 Y CA -1.122 57.016 58.100 0.062 0.000 1.906 60 Y CB -1.381 37.139 38.460 0.100 0.000 1.925 60 Y HN 0.032 nan 8.280 nan 0.000 0.446 61 A N 0.884 123.550 122.820 -0.257 0.000 2.587 61 A HA -0.253 4.068 4.320 0.001 0.000 0.243 61 A C 1.878 179.430 177.584 -0.054 0.000 0.998 61 A CA 0.786 52.641 52.037 -0.304 0.000 0.872 61 A CB 0.162 18.730 19.000 -0.720 0.000 0.859 61 A HN 0.792 nan 8.150 nan 0.000 0.458 62 K N 1.157 121.537 120.400 -0.034 0.000 2.147 62 K HA -0.089 4.231 4.320 0.001 0.000 0.205 62 K C 0.606 177.234 176.600 0.048 0.000 1.049 62 K CA 1.489 57.782 56.287 0.010 0.000 0.936 62 K CB -0.026 32.473 32.500 -0.003 0.000 0.722 62 K HN 0.757 nan 8.250 nan 0.000 0.446 63 R N -0.893 119.655 120.500 0.080 0.000 2.629 63 R HA 0.271 4.612 4.340 0.001 0.000 0.266 63 R C -1.532 174.903 176.300 0.225 0.000 1.051 63 R CA -0.734 55.417 56.100 0.085 0.000 0.895 63 R CB 1.533 31.835 30.300 0.003 0.000 1.246 63 R HN 0.050 nan 8.270 nan 0.000 0.459 64 F N -1.001 119.009 119.950 0.100 0.000 2.686 64 F HA 0.683 5.211 4.527 0.001 0.000 0.311 64 F C -1.492 174.381 175.800 0.122 0.000 1.128 64 F CA -1.190 56.916 58.000 0.176 0.000 0.946 64 F CB 1.309 40.534 39.000 0.375 0.000 1.336 64 F HN 0.088 nan 8.300 nan 0.000 0.457 65 K N 1.167 121.750 120.400 0.306 0.000 2.378 65 K HA 0.783 5.104 4.320 0.001 0.000 0.244 65 K C -1.569 175.194 176.600 0.272 0.000 1.039 65 K CA -1.075 55.315 56.287 0.172 0.000 0.863 65 K CB 2.586 35.143 32.500 0.096 0.000 1.326 65 K HN 0.577 nan 8.250 nan 0.000 0.460 66 V N 1.320 121.352 119.914 0.196 0.000 2.495 66 V HA 0.430 4.551 4.120 0.001 0.000 0.298 66 V C -0.111 176.064 176.094 0.135 0.000 1.031 66 V CA -0.873 61.528 62.300 0.169 0.000 0.871 66 V CB 1.688 33.614 31.823 0.172 0.000 0.988 66 V HN 0.559 nan 8.190 nan 0.000 0.432 67 R N 3.621 124.170 120.500 0.083 0.000 2.387 67 R HA 0.748 5.089 4.340 0.001 0.000 0.314 67 R C -0.931 175.414 176.300 0.075 0.000 0.958 67 R CA -0.362 55.778 56.100 0.066 0.000 0.846 67 R CB 1.843 32.143 30.300 -0.000 0.000 1.147 67 R HN 0.680 nan 8.270 nan 0.000 0.447 68 V N 1.055 121.035 119.914 0.109 0.000 2.881 68 V HA 0.777 4.898 4.120 0.001 0.000 0.316 68 V C 0.769 176.910 176.094 0.078 0.000 1.070 68 V CA 0.208 62.568 62.300 0.099 0.000 0.976 68 V CB 1.491 33.383 31.823 0.116 0.000 1.038 68 V HN 0.956 nan 8.190 nan 0.000 0.446 69 G N 1.394 110.232 108.800 0.063 0.000 2.168 69 G HA2 -0.238 3.723 3.960 0.001 0.000 0.263 69 G HA3 -0.238 3.723 3.960 0.001 0.000 0.263 69 G C -0.063 174.867 174.900 0.051 0.000 0.977 69 G CA 0.585 45.711 45.100 0.043 0.000 0.659 69 G HN 1.220 nan 8.290 nan 0.000 0.533 70 D N -0.756 119.693 120.400 0.081 0.000 2.210 70 D HA 0.619 5.260 4.640 0.001 0.000 0.249 70 D C 1.440 177.883 176.300 0.239 0.000 1.078 70 D CA -0.685 53.375 54.000 0.100 0.000 0.875 70 D CB 0.597 41.405 40.800 0.013 0.000 1.175 70 D HN 0.244 nan 8.370 nan 0.000 0.440 71 R N 1.837 122.449 120.500 0.187 0.000 2.369 71 R HA 0.166 4.507 4.340 0.001 0.000 0.210 71 R C -0.002 176.445 176.300 0.246 0.000 0.881 71 R CA -0.255 55.957 56.100 0.187 0.000 1.031 71 R CB 0.448 30.778 30.300 0.050 0.000 1.184 71 R HN 0.264 nan 8.270 nan 0.000 0.581 72 N N 0.578 119.392 118.700 0.189 0.000 2.461 72 N HA 0.013 4.754 4.740 0.001 0.000 0.284 72 N C 0.272 175.831 175.510 0.082 0.000 1.049 72 N CA -0.078 53.063 53.050 0.153 0.000 0.889 72 N CB 1.909 40.442 38.487 0.078 0.000 1.365 72 N HN -0.013 nan 8.380 nan 0.000 0.499 73 T N -0.213 114.373 114.554 0.053 0.000 3.085 73 T HA 0.080 4.430 4.350 0.001 0.000 0.263 73 T C 0.775 175.462 174.700 -0.022 0.000 1.127 73 T CA 0.895 62.956 62.100 -0.065 0.000 1.103 73 T CB 0.005 68.768 68.868 -0.174 0.000 0.921 73 T HN 0.538 nan 8.240 nan 0.000 0.510 74 E N 0.522 120.729 120.200 0.013 0.000 2.479 74 E HA 0.122 4.473 4.350 0.001 0.000 0.193 74 E C 0.068 176.673 176.600 0.009 0.000 1.049 74 E CA 0.168 56.575 56.400 0.011 0.000 0.870 74 E CB 0.300 30.013 29.700 0.022 0.000 0.944 74 E HN 0.506 nan 8.360 nan 0.000 0.492 75 Q N 0.407 120.213 119.800 0.010 0.000 2.345 75 Q HA 0.267 4.608 4.340 0.001 0.000 0.275 75 Q C -1.042 174.961 176.000 0.004 0.000 1.063 75 Q CA -0.261 55.547 55.803 0.008 0.000 0.819 75 Q CB 1.971 30.717 28.738 0.013 0.000 1.356 75 Q HN 0.092 nan 8.270 nan 0.000 0.418 76 E N 2.022 122.222 120.200 0.000 0.000 2.001 76 E HA 0.202 4.553 4.350 0.001 0.000 0.279 76 E C -0.649 175.951 176.600 0.001 0.000 1.045 76 E CA -0.035 56.363 56.400 -0.002 0.000 0.833 76 E CB 0.824 30.520 29.700 -0.006 0.000 1.077 76 E HN 0.318 nan 8.360 nan 0.000 0.397 77 E N 1.251 121.454 120.200 0.004 0.000 2.212 77 E HA 0.354 4.705 4.350 0.001 0.000 0.270 77 E C 0.308 176.910 176.600 0.003 0.000 0.956 77 E CA -1.014 55.389 56.400 0.005 0.000 0.825 77 E CB 1.369 31.074 29.700 0.009 0.000 1.167 77 E HN 0.472 nan 8.360 nan 0.000 0.400 78 G N 0.023 108.824 108.800 0.001 0.000 2.464 78 G HA2 0.250 4.211 3.960 0.001 0.000 0.231 78 G HA3 0.250 4.211 3.960 0.001 0.000 0.231 78 G C 0.903 175.805 174.900 0.004 0.000 1.267 78 G CA 0.367 45.467 45.100 0.000 0.000 0.863 78 G HN 0.737 nan 8.290 nan 0.000 0.559 79 G N 0.985 109.788 108.800 0.006 0.000 2.254 79 G HA2 -0.226 3.734 3.960 0.001 0.000 0.225 79 G HA3 -0.226 3.734 3.960 0.001 0.000 0.225 79 G C 0.328 175.240 174.900 0.020 0.000 1.003 79 G CA 0.336 45.444 45.100 0.013 0.000 0.622 79 G HN 0.811 nan 8.290 nan 0.000 0.507 80 E N 0.992 121.201 120.200 0.014 0.000 2.360 80 E HA 0.562 4.913 4.350 0.001 0.000 0.269 80 E C 0.279 176.884 176.600 0.008 0.000 1.022 80 E CA 0.515 56.925 56.400 0.016 0.000 0.887 80 E CB 1.247 30.949 29.700 0.004 0.000 0.990 80 E HN 0.997 nan 8.360 nan 0.000 0.426 81 A N 2.420 125.252 122.820 0.020 0.000 2.547 81 A HA 0.495 4.816 4.320 0.001 0.000 0.297 81 A C -1.172 176.410 177.584 -0.002 0.000 1.056 81 A CA -0.683 51.345 52.037 -0.014 0.000 0.688 81 A CB 1.427 20.423 19.000 -0.006 0.000 1.282 81 A HN 0.339 nan 8.150 nan 0.000 0.400 82 V N 3.148 123.006 119.914 -0.093 0.000 2.483 82 V HA 0.524 4.644 4.120 0.001 0.000 0.295 82 V C -0.409 175.564 176.094 -0.201 0.000 1.035 82 V CA -0.455 61.809 62.300 -0.059 0.000 0.896 82 V CB 1.522 33.318 31.823 -0.045 0.000 0.986 82 V HN 0.893 nan 8.190 nan 0.000 0.447 83 H N 2.390 121.464 119.070 0.007 0.000 2.600 83 H HA 0.461 5.017 4.556 0.001 0.000 0.357 83 H C -0.721 174.608 175.328 0.000 0.000 1.106 83 H CA -0.586 55.462 56.048 0.000 0.000 1.193 83 H CB 2.445 32.208 29.762 0.002 0.000 1.594 83 H HN 0.670 nan 8.280 nan 0.000 0.526 84 E N 1.460 121.710 120.200 0.083 0.000 2.313 84 E HA 0.256 4.607 4.350 0.001 0.000 0.272 84 E C -0.444 176.166 176.600 0.016 0.000 1.038 84 E CA -0.706 55.705 56.400 0.018 0.000 0.863 84 E CB 1.771 31.463 29.700 -0.013 0.000 1.060 84 E HN 0.166 nan 8.360 nan 0.000 0.402 85 V N 3.007 122.883 119.914 -0.063 0.000 2.465 85 V HA 0.009 4.129 4.120 0.001 0.000 0.279 85 V C 1.085 177.137 176.094 -0.071 0.000 1.045 85 V CA 0.213 62.471 62.300 -0.069 0.000 0.938 85 V CB 1.284 33.002 31.823 -0.174 0.000 0.986 85 V HN 0.826 nan 8.190 nan 0.000 0.467 86 E N 3.570 123.746 120.200 -0.041 0.000 2.127 86 E HA 0.096 4.447 4.350 0.001 0.000 0.191 86 E C -0.162 176.411 176.600 -0.044 0.000 0.964 86 E CA 0.615 56.987 56.400 -0.046 0.000 0.832 86 E CB 0.785 30.457 29.700 -0.047 0.000 0.790 86 E HN 0.542 nan 8.360 nan 0.000 0.465 87 V N 1.503 121.400 119.914 -0.028 0.000 2.686 87 V HA 0.312 4.433 4.120 0.001 0.000 0.306 87 V C -0.625 175.494 176.094 0.041 0.000 1.065 87 V CA -0.917 61.382 62.300 -0.002 0.000 0.894 87 V CB 1.927 33.752 31.823 0.003 0.000 1.004 87 V HN -0.105 nan 8.190 nan 0.000 0.424 88 V N 5.679 125.624 119.914 0.051 0.000 2.370 88 V HA 0.488 4.609 4.120 0.001 0.000 0.283 88 V C -0.173 175.985 176.094 0.107 0.000 1.023 88 V CA -0.253 62.110 62.300 0.105 0.000 0.857 88 V CB 1.546 33.437 31.823 0.112 0.000 0.985 88 V HN 0.696 nan 8.190 nan 0.000 0.443 89 I N 5.521 126.178 120.570 0.145 0.000 2.388 89 I HA 0.407 4.578 4.170 0.001 0.000 0.281 89 I C 0.091 176.384 176.117 0.294 0.000 1.046 89 I CA -0.418 60.974 61.300 0.154 0.000 1.187 89 I CB 1.016 39.050 38.000 0.056 0.000 1.351 89 I HN 0.523 nan 8.210 nan 0.000 0.472 90 K N 5.220 125.772 120.400 0.254 0.000 2.172 90 K HA 0.231 4.552 4.320 0.001 0.000 0.276 90 K C 0.119 176.919 176.600 0.333 0.000 1.013 90 K CA -0.594 55.846 56.287 0.255 0.000 0.913 90 K CB 0.935 33.524 32.500 0.149 0.000 1.055 90 K HN 0.453 nan 8.250 nan 0.000 0.461 91 H N 4.015 123.167 119.070 0.137 0.000 3.004 91 H HA -0.016 4.541 4.556 0.001 0.000 0.316 91 H C 0.365 175.748 175.328 0.093 0.000 1.014 91 H CA 0.721 56.772 56.048 0.004 0.000 1.454 91 H CB 0.817 30.311 29.762 -0.445 0.000 1.472 91 H HN 0.697 nan 8.280 nan 0.000 0.571 92 N N 4.388 123.116 118.700 0.046 0.000 2.443 92 N HA -0.103 4.638 4.740 0.001 0.000 0.184 92 N C 1.106 176.678 175.510 0.104 0.000 1.037 92 N CA 0.763 53.867 53.050 0.089 0.000 0.896 92 N CB 0.168 38.665 38.487 0.017 0.000 0.959 92 N HN 0.594 nan 8.380 nan 0.000 0.442 93 R N -0.441 120.162 120.500 0.172 0.000 2.334 93 R HA 0.120 4.461 4.340 0.001 0.000 0.216 93 R C 0.078 176.369 176.300 -0.015 0.000 0.905 93 R CA -0.422 55.574 56.100 -0.173 0.000 1.064 93 R CB -0.010 29.733 30.300 -0.928 0.000 1.046 93 R HN 0.043 nan 8.270 nan 0.000 0.508 94 F N 1.709 121.699 119.950 0.067 0.000 2.529 94 F HA 0.107 4.635 4.527 0.001 0.000 0.365 94 F C 0.240 176.061 175.800 0.036 0.000 1.102 94 F CA 0.571 58.621 58.000 0.083 0.000 1.271 94 F CB 0.949 39.984 39.000 0.057 0.000 1.120 94 F HN -0.243 nan 8.300 nan 0.000 0.579 95 T N 4.847 118.646 114.554 -1.258 0.000 2.932 95 T HA 0.248 4.599 4.350 0.001 0.000 0.318 95 T C 0.341 174.295 174.700 -1.243 0.000 1.265 95 T CA -0.810 60.683 62.100 -1.011 0.000 1.036 95 T CB 1.615 70.249 68.868 -0.390 0.000 1.209 95 T HN 0.787 nan 8.240 nan 0.000 0.484 96 K N 1.210 121.104 120.400 -0.843 0.000 2.439 96 K HA -0.006 4.314 4.320 0.001 0.000 0.197 96 K C 1.840 178.301 176.600 -0.233 0.000 1.041 96 K CA 0.829 56.815 56.287 -0.502 0.000 0.970 96 K CB 0.129 32.459 32.500 -0.282 0.000 0.773 96 K HN 0.723 nan 8.250 nan 0.000 0.479 97 E N 0.386 120.436 120.200 -0.250 0.000 2.077 97 E HA -0.179 4.172 4.350 0.001 0.000 0.193 97 E C 1.361 177.870 176.600 -0.152 0.000 0.989 97 E CA 1.834 58.139 56.400 -0.157 0.000 0.800 97 E CB 0.233 29.862 29.700 -0.118 0.000 0.746 97 E HN 0.342 nan 8.360 nan 0.000 0.452 98 T N -4.127 110.330 114.554 -0.163 0.000 2.975 98 T HA 0.032 4.383 4.350 0.001 0.000 0.257 98 T C 0.299 174.943 174.700 -0.093 0.000 1.003 98 T CA 0.037 62.065 62.100 -0.120 0.000 0.932 98 T CB -0.034 68.807 68.868 -0.045 0.000 1.087 98 T HN 0.267 nan 8.240 nan 0.000 0.512 99 Y N 1.286 121.376 120.300 -0.350 0.000 4.409 99 Y HA -0.160 4.391 4.550 0.001 0.000 0.228 99 Y C 0.327 176.270 175.900 0.072 0.000 1.108 99 Y CA 0.328 58.324 58.100 -0.174 0.000 1.955 99 Y CB -2.095 36.105 38.460 -0.433 0.000 1.615 99 Y HN 0.408 nan 8.280 nan 0.000 0.665 100 D N -0.649 119.798 120.400 0.079 0.000 2.329 100 D HA 0.327 4.967 4.640 0.001 0.000 0.246 100 D C 0.495 176.908 176.300 0.188 0.000 1.111 100 D CA 0.206 54.239 54.000 0.055 0.000 0.941 100 D CB 0.166 40.959 40.800 -0.012 0.000 1.169 100 D HN 0.024 nan 8.370 nan 0.000 0.441 101 F N -0.135 119.859 119.950 0.075 0.000 3.080 101 F HA -0.228 4.300 4.527 0.001 0.000 0.292 101 F C 0.447 176.143 175.800 -0.174 0.000 0.891 101 F CA 0.270 58.153 58.000 -0.196 0.000 1.086 101 F CB -1.602 37.206 39.000 -0.320 0.000 1.095 101 F HN 0.308 nan 8.300 nan 0.000 0.633 102 D N 2.125 122.546 120.400 0.036 0.000 2.545 102 D HA 0.450 5.091 4.640 0.001 0.000 0.227 102 D C 0.054 176.201 176.300 -0.255 0.000 1.150 102 D CA 0.446 54.409 54.000 -0.062 0.000 1.046 102 D CB -0.034 40.847 40.800 0.136 0.000 1.098 102 D HN 0.462 nan 8.370 nan 0.000 0.502 103 I N 0.630 120.975 120.570 -0.376 0.000 2.775 103 I HA 0.654 4.825 4.170 0.001 0.000 0.295 103 I C -1.962 174.020 176.117 -0.224 0.000 1.287 103 I CA -0.591 60.495 61.300 -0.357 0.000 1.029 103 I CB 1.738 39.356 38.000 -0.637 0.000 1.282 103 I HN 0.224 nan 8.210 nan 0.000 0.426 104 A N 5.787 128.603 122.820 -0.007 0.000 2.572 104 A HA 0.825 5.145 4.320 0.001 0.000 0.295 104 A C -2.010 175.756 177.584 0.303 0.000 1.072 104 A CA -0.515 51.649 52.037 0.212 0.000 0.691 104 A CB 2.026 21.087 19.000 0.102 0.000 1.291 104 A HN 0.440 nan 8.150 nan 0.000 0.404 105 V N 1.623 121.755 119.914 0.364 0.000 2.604 105 V HA 0.562 4.682 4.120 0.001 0.000 0.305 105 V C -0.718 175.532 176.094 0.260 0.000 1.043 105 V CA -0.385 62.086 62.300 0.285 0.000 0.888 105 V CB 1.560 33.497 31.823 0.191 0.000 0.995 105 V HN 0.722 nan 8.190 nan 0.000 0.429 106 L N 4.842 126.229 121.223 0.273 0.000 2.333 106 L HA 0.648 4.989 4.340 0.001 0.000 0.280 106 L C -0.064 176.898 176.870 0.153 0.000 1.004 106 L CA -0.554 54.416 54.840 0.216 0.000 0.820 106 L CB 1.760 43.950 42.059 0.219 0.000 1.247 106 L HN 0.521 nan 8.230 nan 0.000 0.416 107 R N 3.583 124.103 120.500 0.034 0.000 2.229 107 R HA 0.573 4.913 4.340 0.001 0.000 0.328 107 R C -0.854 175.382 176.300 -0.107 0.000 1.009 107 R CA -0.603 55.351 56.100 -0.243 0.000 0.864 107 R CB 0.899 31.046 30.300 -0.255 0.000 1.085 107 R HN 0.604 nan 8.270 nan 0.000 0.453 108 L N 4.222 125.407 121.223 -0.063 0.000 2.418 108 L HA 0.173 4.514 4.340 0.001 0.000 0.265 108 L C 1.715 178.664 176.870 0.131 0.000 1.143 108 L CA -0.130 54.739 54.840 0.048 0.000 0.809 108 L CB 0.897 42.960 42.059 0.007 0.000 1.124 108 L HN 0.685 nan 8.230 nan 0.000 0.456 109 K N 0.442 120.910 120.400 0.113 0.000 2.057 109 K HA -0.078 4.243 4.320 0.001 0.000 0.206 109 K C 0.515 177.246 176.600 0.217 0.000 1.050 109 K CA 1.365 57.718 56.287 0.109 0.000 0.935 109 K CB 0.194 32.730 32.500 0.059 0.000 0.715 109 K HN 0.837 nan 8.250 nan 0.000 0.439 110 T N -0.148 114.542 114.554 0.227 0.000 2.893 110 T HA 0.424 4.775 4.350 0.001 0.000 0.291 110 T C -2.868 171.807 174.700 -0.043 0.000 1.028 110 T CA -2.329 59.874 62.100 0.171 0.000 0.995 110 T CB 2.035 70.969 68.868 0.111 0.000 1.051 110 T HN -0.075 nan 8.240 nan 0.000 0.470 111 P HA 0.257 nan 4.420 nan 0.000 0.268 111 P C -0.311 176.739 177.300 -0.418 0.000 1.205 111 P CA -0.401 62.190 63.100 -0.848 0.000 0.771 111 P CB 0.647 31.789 31.700 -0.931 0.000 0.858 112 I N 1.977 122.228 120.570 -0.532 0.000 2.529 112 I HA 0.085 4.256 4.170 0.001 0.000 0.284 112 I C 0.964 176.845 176.117 -0.393 0.000 1.082 112 I CA 0.258 61.336 61.300 -0.371 0.000 1.406 112 I CB 0.377 38.201 38.000 -0.294 0.000 1.405 112 I HN 0.219 nan 8.210 nan 0.000 0.548 113 T N 6.680 121.130 114.554 -0.173 0.000 2.733 113 T HA 0.362 4.713 4.350 0.001 0.000 0.294 113 T C -0.192 174.486 174.700 -0.037 0.000 0.956 113 T CA -0.359 61.633 62.100 -0.179 0.000 0.987 113 T CB -0.051 68.779 68.868 -0.064 0.000 0.920 113 T HN 0.063 nan 8.240 nan 0.000 0.470 114 F N 4.807 124.745 119.950 -0.020 0.000 2.484 114 F HA 0.505 5.033 4.527 0.001 0.000 0.360 114 F C 1.332 177.126 175.800 -0.010 0.000 1.101 114 F CA -0.918 57.076 58.000 -0.011 0.000 1.251 114 F CB 0.293 39.292 39.000 -0.003 0.000 1.132 114 F HN 0.583 nan 8.300 nan 0.000 0.570 115 R N 1.371 121.985 120.500 0.190 0.000 3.034 115 R HA 0.567 4.908 4.340 0.001 0.000 0.264 115 R C -1.254 175.067 176.300 0.035 0.000 1.030 115 R CA -1.264 54.888 56.100 0.087 0.000 0.903 115 R CB 0.715 31.052 30.300 0.062 0.000 1.414 115 R HN 0.353 nan 8.270 nan 0.000 0.429 116 M N 2.696 122.301 119.600 0.008 0.000 2.327 116 M HA 0.141 4.622 4.480 0.001 0.000 0.353 116 M C -0.374 175.902 176.300 -0.040 0.000 1.539 116 M CA 0.946 56.231 55.300 -0.025 0.000 1.039 116 M CB -0.539 32.047 32.600 -0.023 0.000 1.967 116 M HN 0.716 nan 8.290 nan 0.000 0.459 117 N N 2.135 120.782 118.700 -0.089 0.000 2.925 117 N HA -0.135 4.605 4.740 0.001 0.000 0.244 117 N C -1.369 174.084 175.510 -0.094 0.000 1.000 117 N CA 0.962 53.940 53.050 -0.119 0.000 0.895 117 N CB -1.315 37.126 38.487 -0.078 0.000 1.119 117 N HN 0.485 nan 8.380 nan 0.000 0.569 118 V N -0.152 119.729 119.914 -0.056 0.000 2.568 118 V HA 0.804 4.925 4.120 0.001 0.000 0.276 118 V C -0.288 175.799 176.094 -0.011 0.000 1.002 118 V CA -0.244 62.066 62.300 0.016 0.000 0.879 118 V CB 1.564 33.457 31.823 0.117 0.000 1.040 118 V HN 0.379 nan 8.190 nan 0.000 0.457 119 A N 6.282 129.007 122.820 -0.158 0.000 2.589 119 A HA 1.016 5.336 4.320 0.001 0.000 0.296 119 A C -3.252 174.178 177.584 -0.257 0.000 1.062 119 A CA -1.411 50.367 52.037 -0.433 0.000 0.686 119 A CB 2.555 21.391 19.000 -0.274 0.000 1.282 119 A HN 0.420 nan 8.150 nan 0.000 0.404 120 P HA 0.483 nan 4.420 nan 0.000 0.276 120 P C -0.218 177.129 177.300 0.078 0.000 1.244 120 P CA 0.039 63.090 63.100 -0.081 0.000 0.801 120 P CB 1.425 33.045 31.700 -0.133 0.000 1.006 121 A N 1.839 124.691 122.820 0.053 0.000 2.304 121 A HA 0.422 4.743 4.320 0.001 0.000 0.301 121 A C 0.122 177.619 177.584 -0.145 0.000 1.132 121 A CA -0.448 51.451 52.037 -0.231 0.000 0.819 121 A CB -0.017 18.716 19.000 -0.445 0.000 1.094 121 A HN 0.627 nan 8.150 nan 0.000 0.492 122 C N 1.857 121.016 119.300 -0.234 0.000 2.536 122 C HA 0.485 4.946 4.460 0.001 0.000 0.396 122 C C 0.861 175.916 174.990 0.108 0.000 1.279 122 C CA -0.356 58.593 59.018 -0.115 0.000 2.148 122 C CB -0.894 26.635 27.740 -0.352 0.000 2.584 122 C HN 0.744 nan 8.230 nan 0.000 0.579 123 L N 1.708 123.034 121.223 0.170 0.000 2.569 123 L HA 0.463 4.803 4.340 0.001 0.000 0.247 123 L C 0.408 177.455 176.870 0.294 0.000 1.135 123 L CA -0.342 54.630 54.840 0.219 0.000 0.812 123 L CB 0.432 42.580 42.059 0.148 0.000 1.431 123 L HN 0.640 nan 8.230 nan 0.000 0.499 124 E N -0.194 120.053 120.200 0.078 0.000 2.183 124 E HA 0.263 4.614 4.350 0.001 0.000 0.271 124 E C 0.027 176.686 176.600 0.098 0.000 0.919 124 E CA -0.635 55.802 56.400 0.062 0.000 0.781 124 E CB 2.560 32.261 29.700 0.003 0.000 1.140 124 E HN 0.380 nan 8.360 nan 0.000 0.402 125 R N 2.074 122.610 120.500 0.061 0.000 2.148 125 R HA -0.239 4.101 4.340 0.001 0.000 0.230 125 R C 0.975 177.278 176.300 0.005 0.000 1.120 125 R CA 2.404 58.522 56.100 0.031 0.000 0.902 125 R CB -0.109 30.203 30.300 0.021 0.000 0.839 125 R HN 0.555 nan 8.270 nan 0.000 0.431 126 D N -0.888 119.520 120.400 0.012 0.000 2.158 126 D HA -0.212 4.428 4.640 0.001 0.000 0.197 126 D C 1.437 177.728 176.300 -0.016 0.000 0.995 126 D CA 1.232 55.225 54.000 -0.012 0.000 0.846 126 D CB -0.426 40.376 40.800 0.002 0.000 0.941 126 D HN 0.466 nan 8.370 nan 0.000 0.456 127 W N 1.648 122.849 121.300 -0.165 0.000 2.418 127 W HA 0.036 4.697 4.660 0.001 0.000 0.292 127 W C 2.333 178.681 176.519 -0.286 0.000 1.213 127 W CA 1.788 58.996 57.345 -0.228 0.000 1.283 127 W CB -0.237 29.071 29.460 -0.253 0.000 1.119 127 W HN -0.052 nan 8.180 nan 0.000 0.542 128 A N 0.380 123.089 122.820 -0.186 0.000 1.877 128 A HA -0.221 4.099 4.320 0.001 0.000 0.216 128 A C 1.925 179.238 177.584 -0.451 0.000 1.186 128 A CA 1.853 53.645 52.037 -0.407 0.000 0.620 128 A CB -0.889 18.024 19.000 -0.145 0.000 0.822 128 A HN 0.301 nan 8.150 nan 0.000 0.443 129 E N 0.605 120.623 120.200 -0.304 0.000 2.118 129 E HA -0.135 4.216 4.350 0.001 0.000 0.195 129 E C 1.660 178.052 176.600 -0.346 0.000 0.992 129 E CA 1.505 57.733 56.400 -0.287 0.000 0.804 129 E CB -0.372 29.212 29.700 -0.193 0.000 0.741 129 E HN 0.682 nan 8.360 nan 0.000 0.458 130 S N 0.231 115.700 115.700 -0.386 0.000 2.699 130 S HA 0.150 4.621 4.470 0.001 0.000 0.251 130 S C 0.993 175.283 174.600 -0.516 0.000 1.179 130 S CA -0.200 57.771 58.200 -0.382 0.000 1.200 130 S CB 0.135 63.162 63.200 -0.289 0.000 0.848 130 S HN 0.074 nan 8.310 nan 0.000 0.472 131 M N 0.373 119.633 119.600 -0.567 0.000 2.792 131 M HA -0.226 4.254 4.480 0.001 0.000 0.144 131 M C 1.374 177.167 176.300 -0.844 0.000 0.701 131 M CA 2.270 57.107 55.300 -0.773 0.000 0.545 131 M CB -3.237 29.011 32.600 -0.586 0.000 2.012 131 M HN 0.822 nan 8.290 nan 0.000 0.267 132 T N -2.685 111.530 114.554 -0.566 0.000 3.107 132 T HA 0.179 4.530 4.350 0.001 0.000 0.249 132 T C 0.884 175.397 174.700 -0.312 0.000 1.096 132 T CA -0.041 61.809 62.100 -0.416 0.000 1.012 132 T CB 0.408 69.092 68.868 -0.307 0.000 0.977 132 T HN 0.407 nan 8.240 nan 0.000 0.527 133 Q N 1.430 121.047 119.800 -0.305 0.000 2.535 133 Q HA 0.232 4.572 4.340 0.001 0.000 0.228 133 Q C 1.214 177.224 176.000 0.018 0.000 1.062 133 Q CA 0.007 55.759 55.803 -0.085 0.000 0.967 133 Q CB 1.028 29.785 28.738 0.032 0.000 1.273 133 Q HN 0.373 nan 8.270 nan 0.000 0.554 134 K N -0.254 120.201 120.400 0.091 0.000 2.243 134 K HA -0.043 4.278 4.320 0.001 0.000 0.201 134 K C 0.428 177.165 176.600 0.230 0.000 1.051 134 K CA 1.094 57.461 56.287 0.132 0.000 0.970 134 K CB 0.425 32.964 32.500 0.064 0.000 0.755 134 K HN 0.766 nan 8.250 nan 0.000 0.465 135 T N -3.492 111.192 114.554 0.218 0.000 2.787 135 T HA 0.703 5.054 4.350 0.001 0.000 0.297 135 T C -0.248 174.462 174.700 0.017 0.000 1.221 135 T CA -0.686 61.459 62.100 0.075 0.000 1.006 135 T CB 1.963 70.845 68.868 0.024 0.000 1.328 135 T HN 0.094 nan 8.240 nan 0.000 0.509 136 G N -0.166 108.520 108.800 -0.191 0.000 2.708 136 G HA2 0.643 4.604 3.960 0.001 0.000 0.289 136 G HA3 0.643 4.604 3.960 0.001 0.000 0.289 136 G C -1.778 172.910 174.900 -0.355 0.000 1.416 136 G CA -0.895 44.014 45.100 -0.319 0.000 0.829 136 G HN 0.760 nan 8.290 nan 0.000 0.480 137 I N 0.843 121.192 120.570 -0.368 0.000 2.433 137 I HA 0.514 4.685 4.170 0.001 0.000 0.292 137 I C -0.294 175.697 176.117 -0.210 0.000 1.001 137 I CA -0.988 60.198 61.300 -0.190 0.000 1.119 137 I CB 1.075 39.074 38.000 -0.002 0.000 1.289 137 I HN 0.291 nan 8.210 nan 0.000 0.438 138 V N 6.444 126.306 119.914 -0.086 0.000 2.667 138 V HA 0.841 4.962 4.120 0.001 0.000 0.308 138 V C -0.192 175.931 176.094 0.048 0.000 1.048 138 V CA -0.055 62.272 62.300 0.045 0.000 0.928 138 V CB 2.061 34.001 31.823 0.194 0.000 1.004 138 V HN 0.998 nan 8.190 nan 0.000 0.444 139 S N 3.677 119.418 115.700 0.067 0.000 2.607 139 S HA 1.040 5.511 4.470 0.001 0.000 0.273 139 S C -0.363 174.230 174.600 -0.012 0.000 1.148 139 S CA -0.177 58.023 58.200 -0.000 0.000 0.833 139 S CB 1.720 64.907 63.200 -0.023 0.000 1.130 139 S HN 2.092 nan 8.310 nan 0.000 0.470 140 G N -0.336 108.394 108.800 -0.116 0.000 2.320 140 G HA2 0.412 4.373 3.960 0.001 0.000 0.297 140 G HA3 0.412 4.373 3.960 0.001 0.000 0.297 140 G C -1.198 173.564 174.900 -0.230 0.000 1.344 140 G CA -0.852 44.187 45.100 -0.101 0.000 0.851 140 G HN 0.569 nan 8.290 nan 0.000 0.567 141 F N 1.639 121.585 119.950 -0.007 0.000 2.660 141 F HA 0.396 4.923 4.527 0.001 0.000 0.302 141 F C 1.915 177.715 175.800 -0.000 0.000 1.103 141 F CA 0.249 58.245 58.000 -0.007 0.000 1.340 141 F CB 0.534 39.530 39.000 -0.007 0.000 1.048 141 F HN 0.660 nan 8.300 nan 0.000 0.551 142 G N 0.446 109.322 108.800 0.127 0.000 2.631 142 G HA2 0.158 4.119 3.960 0.001 0.000 0.271 142 G HA3 0.158 4.119 3.960 0.001 0.000 0.271 142 G C 0.202 175.137 174.900 0.057 0.000 1.302 142 G CA -0.736 44.419 45.100 0.092 0.000 1.002 142 G HN 0.157 nan 8.290 nan 0.000 0.519 143 R N -1.291 119.237 120.500 0.047 0.000 2.698 143 R HA 0.107 4.447 4.340 0.001 0.000 0.266 143 R C 1.548 177.825 176.300 -0.038 0.000 1.026 143 R CA 0.869 56.983 56.100 0.024 0.000 1.102 143 R CB 0.224 30.549 30.300 0.041 0.000 0.978 143 R HN 0.657 nan 8.270 nan 0.000 0.436 144 T N -1.960 112.538 114.554 -0.093 0.000 3.086 144 T HA 0.128 4.479 4.350 0.001 0.000 0.250 144 T C 0.454 174.766 174.700 -0.646 0.000 1.074 144 T CA 0.184 62.109 62.100 -0.291 0.000 0.988 144 T CB 0.076 68.781 68.868 -0.272 0.000 0.988 144 T HN 0.511 nan 8.240 nan 0.000 0.530 148 K N 0.632 121.082 120.400 0.083 0.000 2.414 148 K HA 0.318 4.639 4.320 0.001 0.000 0.204 148 K C 0.443 177.086 176.600 0.072 0.000 1.026 148 K CA 0.252 56.576 56.287 0.062 0.000 1.108 148 K CB 1.735 34.259 32.500 0.041 0.000 0.855 148 K HN 0.090 nan 8.250 nan 0.000 0.517 149 G N 0.678 109.542 108.800 0.105 0.000 2.531 149 G HA2 0.305 4.266 3.960 0.001 0.000 0.281 149 G HA3 0.305 4.266 3.960 0.001 0.000 0.281 149 G C -0.479 174.470 174.900 0.081 0.000 1.382 149 G CA -0.689 44.474 45.100 0.105 0.000 1.045 149 G HN 0.059 nan 8.290 nan 0.000 0.533 150 R N -0.443 120.104 120.500 0.078 0.000 2.577 150 R HA 0.242 4.583 4.340 0.001 0.000 0.269 150 R C 0.144 176.482 176.300 0.064 0.000 1.084 150 R CA -0.327 55.812 56.100 0.066 0.000 1.163 150 R CB 0.619 30.955 30.300 0.060 0.000 1.100 150 R HN 0.513 nan 8.270 nan 0.000 0.547 151 Q N 0.441 120.282 119.800 0.069 0.000 2.394 151 Q HA 0.073 4.414 4.340 0.001 0.000 0.248 151 Q C -0.131 175.920 176.000 0.086 0.000 0.992 151 Q CA 0.038 55.890 55.803 0.082 0.000 0.888 151 Q CB 1.336 30.133 28.738 0.099 0.000 1.257 151 Q HN 0.413 nan 8.270 nan 0.000 0.462 152 S N 0.241 115.999 115.700 0.096 0.000 2.548 152 S HA 0.056 4.527 4.470 0.001 0.000 0.277 152 S C 1.094 175.798 174.600 0.174 0.000 1.315 152 S CA -0.252 58.004 58.200 0.093 0.000 1.050 152 S CB 0.653 63.878 63.200 0.041 0.000 0.918 152 S HN 0.708 nan 8.310 nan 0.000 0.497 153 T N 2.548 117.184 114.554 0.137 0.000 3.088 153 T HA 0.238 4.589 4.350 0.001 0.000 0.259 153 T C 0.530 175.381 174.700 0.252 0.000 1.122 153 T CA 0.079 62.279 62.100 0.166 0.000 1.095 153 T CB -0.045 68.878 68.868 0.091 0.000 0.930 153 T HN 0.429 nan 8.240 nan 0.000 0.508 154 R N 0.821 121.428 120.500 0.179 0.000 2.637 154 R HA 0.524 4.865 4.340 0.001 0.000 0.291 154 R C -0.855 175.332 176.300 -0.188 0.000 0.963 154 R CA -1.435 54.721 56.100 0.094 0.000 0.901 154 R CB 1.336 31.644 30.300 0.014 0.000 1.160 154 R HN 0.203 nan 8.270 nan 0.000 0.457 155 L N 2.589 123.550 121.223 -0.437 0.000 2.534 155 L HA 0.110 4.450 4.340 0.001 0.000 0.271 155 L C -0.202 176.417 176.870 -0.419 0.000 1.178 155 L CA 1.041 55.365 54.840 -0.859 0.000 0.907 155 L CB 0.002 41.673 42.059 -0.648 0.000 1.164 155 L HN 0.402 nan 8.230 nan 0.000 0.482 156 K N 6.419 126.593 120.400 -0.377 0.000 2.221 156 K HA 0.732 5.053 4.320 0.001 0.000 0.243 156 K C -0.661 175.841 176.600 -0.162 0.000 0.968 156 K CA -0.807 55.357 56.287 -0.205 0.000 0.846 156 K CB 2.074 34.485 32.500 -0.148 0.000 1.141 156 K HN 0.743 nan 8.250 nan 0.000 0.434 157 M N 0.446 119.983 119.600 -0.106 0.000 2.631 157 M HA 0.709 5.189 4.480 0.001 0.000 0.288 157 M C -1.747 174.529 176.300 -0.041 0.000 1.260 157 M CA -1.235 54.024 55.300 -0.069 0.000 0.842 157 M CB 2.004 34.562 32.600 -0.069 0.000 1.743 157 M HN 0.490 nan 8.290 nan 0.000 0.461 158 L N 0.679 121.889 121.223 -0.022 0.000 2.565 158 L HA 0.501 4.842 4.340 0.001 0.000 0.261 158 L C -1.507 175.355 176.870 -0.014 0.000 0.932 158 L CA -0.001 54.833 54.840 -0.011 0.000 0.878 158 L CB 2.546 44.606 42.059 0.003 0.000 1.333 158 L HN 0.966 nan 8.230 nan 0.000 0.409 159 E N 3.155 123.349 120.200 -0.010 0.000 2.229 159 E HA 0.567 4.917 4.350 0.001 0.000 0.283 159 E C -1.173 175.416 176.600 -0.019 0.000 1.030 159 E CA -0.578 55.810 56.400 -0.020 0.000 0.836 159 E CB 1.117 30.817 29.700 -0.000 0.000 1.068 159 E HN 0.535 nan 8.360 nan 0.000 0.401 160 V N 2.496 122.376 119.914 -0.055 0.000 2.487 160 V HA 0.532 4.653 4.120 0.001 0.000 0.298 160 V C -2.612 173.440 176.094 -0.070 0.000 1.028 160 V CA -2.802 59.478 62.300 -0.033 0.000 0.860 160 V CB 1.210 33.030 31.823 -0.004 0.000 0.991 160 V HN 0.569 nan 8.190 nan 0.000 0.427 161 P HA 0.280 nan 4.420 nan 0.000 0.271 161 P C -0.886 176.407 177.300 -0.011 0.000 1.216 161 P CA 0.080 63.183 63.100 0.006 0.000 0.776 161 P CB 0.164 31.889 31.700 0.041 0.000 0.881 162 Y N 1.085 121.394 120.300 0.015 0.000 2.497 162 Y HA 0.172 4.723 4.550 0.001 0.000 0.334 162 Y C 0.825 176.694 175.900 -0.051 0.000 1.199 162 Y CA 0.669 58.767 58.100 -0.002 0.000 1.425 162 Y CB 0.343 38.771 38.460 -0.053 0.000 1.291 162 Y HN 0.068 nan 8.280 nan 0.000 0.562 163 V N 3.403 123.363 119.914 0.077 0.000 2.555 163 V HA 0.105 4.226 4.120 0.001 0.000 0.302 163 V C -0.497 175.540 176.094 -0.095 0.000 1.038 163 V CA -1.390 60.837 62.300 -0.121 0.000 0.887 163 V CB 1.806 33.367 31.823 -0.437 0.000 0.991 163 V HN 0.727 nan 8.190 nan 0.000 0.434 164 D N 2.833 123.169 120.400 -0.107 0.000 2.531 164 D HA -0.036 4.605 4.640 0.001 0.000 0.239 164 D C 1.398 177.657 176.300 -0.069 0.000 1.144 164 D CA 0.446 54.403 54.000 -0.071 0.000 0.869 164 D CB 0.638 41.404 40.800 -0.057 0.000 1.160 164 D HN 0.540 nan 8.370 nan 0.000 0.484 165 R N 3.406 123.886 120.500 -0.032 0.000 2.103 165 R HA -0.219 4.121 4.340 0.001 0.000 0.242 165 R C 1.241 177.539 176.300 -0.003 0.000 1.142 165 R CA 1.608 57.702 56.100 -0.009 0.000 0.960 165 R CB -0.054 30.248 30.300 0.003 0.000 0.858 165 R HN 0.582 nan 8.270 nan 0.000 0.439 166 N N -0.151 118.545 118.700 -0.007 0.000 2.216 166 N HA -0.089 4.652 4.740 0.001 0.000 0.183 166 N C 1.755 177.276 175.510 0.018 0.000 1.017 166 N CA 1.353 54.407 53.050 0.007 0.000 0.861 166 N CB -0.144 38.344 38.487 0.002 0.000 0.986 166 N HN 0.159 nan 8.380 nan 0.000 0.428 167 S N 0.632 116.335 115.700 0.005 0.000 2.368 167 S HA -0.116 4.355 4.470 0.001 0.000 0.225 167 S C 2.249 176.896 174.600 0.078 0.000 1.030 167 S CA 0.580 58.800 58.200 0.033 0.000 0.999 167 S CB -0.371 62.831 63.200 0.002 0.000 0.844 167 S HN 0.478 nan 8.310 nan 0.000 0.459 168 c N 2.068 120.675 118.600 0.012 0.000 2.432 168 c HA -0.043 4.528 4.570 0.001 0.000 0.277 168 c C 2.483 176.646 174.090 0.122 0.000 1.249 168 c CA 0.946 57.322 56.329 0.078 0.000 1.725 168 c CB -1.122 41.376 42.510 -0.021 0.000 2.028 168 c HN 0.550 nan 8.230 nan 0.000 0.477 169 K N 0.275 120.724 120.400 0.080 0.000 2.063 169 K HA -0.146 4.174 4.320 0.001 0.000 0.208 169 K C 1.889 178.537 176.600 0.081 0.000 1.048 169 K CA 1.436 57.774 56.287 0.086 0.000 0.928 169 K CB -0.345 32.192 32.500 0.062 0.000 0.713 169 K HN 0.537 nan 8.250 nan 0.000 0.442 170 L N 1.072 122.339 121.223 0.073 0.000 2.131 170 L HA -0.165 4.175 4.340 0.001 0.000 0.210 170 L C 2.517 179.426 176.870 0.066 0.000 1.092 170 L CA 1.402 56.278 54.840 0.060 0.000 0.759 170 L CB -0.514 41.578 42.059 0.055 0.000 0.903 170 L HN 0.293 nan 8.230 nan 0.000 0.435 171 S N -2.374 113.391 115.700 0.108 0.000 2.527 171 S HA -0.017 4.454 4.470 0.001 0.000 0.222 171 S C 1.005 175.647 174.600 0.070 0.000 0.985 171 S CA -0.124 58.129 58.200 0.088 0.000 0.921 171 S CB 0.036 63.322 63.200 0.143 0.000 0.772 171 S HN 0.237 nan 8.310 nan 0.000 0.529 172 S N 0.369 116.128 115.700 0.098 0.000 2.541 172 S HA 0.504 4.975 4.470 0.001 0.000 0.283 172 S C 0.833 175.445 174.600 0.020 0.000 1.196 172 S CA -0.655 57.619 58.200 0.123 0.000 1.062 172 S CB 1.394 64.735 63.200 0.235 0.000 1.009 172 S HN 0.334 nan 8.310 nan 0.000 0.502 173 S N 3.102 118.738 115.700 -0.107 0.000 2.461 173 S HA 0.213 4.684 4.470 0.001 0.000 0.228 173 S C -0.224 174.050 174.600 -0.545 0.000 1.005 173 S CA 0.551 58.491 58.200 -0.433 0.000 0.942 173 S CB -0.199 62.516 63.200 -0.808 0.000 0.776 173 S HN 0.652 nan 8.310 nan 0.000 0.514 174 F N 0.361 120.356 119.950 0.075 0.000 2.556 174 F HA 0.528 5.056 4.527 0.001 0.000 0.327 174 F C 0.178 176.043 175.800 0.108 0.000 1.059 174 F CA -1.623 56.388 58.000 0.018 0.000 0.953 174 F CB 0.466 39.357 39.000 -0.182 0.000 1.227 174 F HN -0.167 nan 8.300 nan 0.000 0.478 175 I N 3.593 124.315 120.570 0.254 0.000 2.598 175 I HA 0.002 4.173 4.170 0.001 0.000 0.284 175 I C -0.359 175.910 176.117 0.253 0.000 1.140 175 I CA 0.187 61.602 61.300 0.192 0.000 1.420 175 I CB 0.110 38.182 38.000 0.121 0.000 1.387 175 I HN 0.184 nan 8.210 nan 0.000 0.553 176 I N 6.390 127.087 120.570 0.212 0.000 2.304 176 I HA 0.172 4.343 4.170 0.001 0.000 0.291 176 I C 0.780 176.970 176.117 0.122 0.000 1.018 176 I CA -0.180 61.241 61.300 0.202 0.000 1.260 176 I CB 0.672 38.758 38.000 0.142 0.000 1.390 176 I HN 0.584 nan 8.210 nan 0.000 0.475 177 T N 2.625 117.242 114.554 0.105 0.000 2.897 177 T HA 0.284 4.634 4.350 0.001 0.000 0.278 177 T C 1.007 175.713 174.700 0.011 0.000 0.981 177 T CA -0.656 61.465 62.100 0.035 0.000 0.973 177 T CB 1.128 69.981 68.868 -0.024 0.000 1.092 177 T HN 0.633 nan 8.240 nan 0.000 0.543 178 Q N 0.529 120.312 119.800 -0.029 0.000 2.437 178 Q HA -0.044 4.296 4.340 0.001 0.000 0.210 178 Q C 1.005 176.965 176.000 -0.067 0.000 0.972 178 Q CA 0.945 56.723 55.803 -0.041 0.000 0.903 178 Q CB -0.411 28.291 28.738 -0.061 0.000 0.967 178 Q HN 0.529 nan 8.270 nan 0.000 0.486 179 N N 0.087 118.726 118.700 -0.102 0.000 2.383 179 N HA 0.182 4.923 4.740 0.001 0.000 0.192 179 N C -0.228 175.335 175.510 0.088 0.000 1.141 179 N CA 0.490 53.492 53.050 -0.080 0.000 0.851 179 N CB 0.297 38.657 38.487 -0.211 0.000 0.976 179 N HN 0.390 nan 8.380 nan 0.000 0.465 180 M N -0.130 119.523 119.600 0.087 0.000 2.658 180 M HA 0.516 4.997 4.480 0.001 0.000 0.295 180 M C -1.078 175.321 176.300 0.164 0.000 1.248 180 M CA -1.100 54.256 55.300 0.094 0.000 0.843 180 M CB 2.482 35.121 32.600 0.066 0.000 1.749 180 M HN -0.076 nan 8.290 nan 0.000 0.464 181 F N -1.325 118.641 119.950 0.025 0.000 2.645 181 F HA 0.860 5.388 4.527 0.001 0.000 0.310 181 F C -1.642 174.168 175.800 0.017 0.000 1.102 181 F CA -1.253 56.751 58.000 0.007 0.000 0.952 181 F CB 0.906 39.911 39.000 0.009 0.000 1.326 181 F HN 0.575 nan 8.300 nan 0.000 0.456 182 c N 2.061 120.739 118.600 0.129 0.000 2.435 182 c HA 1.018 5.589 4.570 0.001 0.000 0.333 182 c C 0.091 174.233 174.090 0.086 0.000 1.202 182 c CA -0.186 56.146 56.329 0.005 0.000 1.830 182 c CB 0.560 43.026 42.510 -0.074 0.000 2.326 182 c HN 1.164 nan 8.230 nan 0.000 0.507 183 A N 1.426 124.295 122.820 0.082 0.000 2.604 183 A HA 0.982 5.303 4.320 0.001 0.000 0.295 183 A C -0.150 177.528 177.584 0.157 0.000 1.067 183 A CA 0.384 52.452 52.037 0.052 0.000 0.683 183 A CB 1.110 20.026 19.000 -0.139 0.000 1.281 183 A HN 2.412 nan 8.150 nan 0.000 0.407 184 G N -0.270 108.603 108.800 0.121 0.000 2.250 184 G HA2 0.314 4.275 3.960 0.001 0.000 0.189 184 G HA3 0.314 4.275 3.960 0.001 0.000 0.189 184 G C 1.086 176.116 174.900 0.216 0.000 1.298 184 G CA 0.777 45.984 45.100 0.177 0.000 1.246 184 G HN 2.257 nan 8.290 nan 0.000 0.513 185 T N -0.436 114.107 114.554 -0.019 0.000 2.858 185 T HA -0.242 4.108 4.350 0.001 0.000 0.263 185 T C 1.205 175.905 174.700 0.001 0.000 1.072 185 T CA 2.412 64.501 62.100 -0.019 0.000 1.141 185 T CB -0.396 68.467 68.868 -0.008 0.000 0.821 185 T HN 0.738 nan 8.240 nan 0.000 0.517 186 K N 1.424 121.834 120.400 0.018 0.000 2.436 186 K HA -0.014 4.306 4.320 0.001 0.000 0.275 186 K C 0.264 176.878 176.600 0.023 0.000 0.999 186 K CA -0.124 56.178 56.287 0.024 0.000 0.980 186 K CB 0.331 32.851 32.500 0.034 0.000 0.919 186 K HN 0.191 nan 8.250 nan 0.000 0.484 187 Q N 3.782 123.599 119.800 0.027 0.000 3.254 187 Q HA 0.079 4.420 4.340 0.001 0.000 0.315 187 Q C -0.968 175.052 176.000 0.033 0.000 1.405 187 Q CA 0.530 56.353 55.803 0.035 0.000 0.966 187 Q CB 0.094 28.863 28.738 0.051 0.000 1.706 187 Q HN 0.501 nan 8.270 nan 0.000 0.525 188 E N 0.765 120.982 120.200 0.030 0.000 2.275 188 E HA 0.486 4.837 4.350 0.001 0.000 0.270 188 E C -1.193 175.429 176.600 0.036 0.000 0.882 188 E CA -0.490 55.925 56.400 0.026 0.000 0.758 188 E CB 1.864 31.581 29.700 0.027 0.000 1.195 188 E HN 0.079 nan 8.360 nan 0.000 0.419 189 D N 0.393 120.811 120.400 0.031 0.000 2.808 189 D HA 0.407 5.047 4.640 0.001 0.000 0.294 189 D C -1.596 174.724 176.300 0.034 0.000 1.278 189 D CA -0.320 53.708 54.000 0.046 0.000 0.756 189 D CB 1.152 41.970 40.800 0.031 0.000 1.271 189 D HN 0.439 nan 8.370 nan 0.000 0.425 190 A N -0.264 122.579 122.820 0.039 0.000 2.240 190 A HA 0.815 5.135 4.320 0.001 0.000 0.292 190 A C -0.024 177.558 177.584 -0.003 0.000 1.121 190 A CA -0.030 52.021 52.037 0.023 0.000 0.851 190 A CB 0.807 19.822 19.000 0.024 0.000 1.167 190 A HN 0.735 nan 8.150 nan 0.000 0.503 191 c N -2.184 116.418 118.600 0.003 0.000 3.293 191 c HA 0.567 5.138 4.570 0.001 0.000 0.362 191 c C -0.725 173.385 174.090 0.033 0.000 1.539 191 c CA -0.469 55.867 56.329 0.011 0.000 1.201 191 c CB 0.968 43.485 42.510 0.011 0.000 1.770 191 c HN 1.116 nan 8.230 nan 0.000 0.440 192 Q N 0.774 120.602 119.800 0.046 0.000 2.269 192 Q HA 0.428 4.768 4.340 0.001 0.000 0.300 192 Q C 0.873 176.923 176.000 0.083 0.000 1.070 192 Q CA 2.340 58.186 55.803 0.072 0.000 0.957 192 Q CB 0.109 28.889 28.738 0.069 0.000 1.131 192 Q HN 1.866 nan 8.270 nan 0.000 0.377 193 G N 3.920 112.783 108.800 0.104 0.000 2.307 193 G HA2 -0.201 3.760 3.960 0.001 0.000 0.210 193 G HA3 -0.201 3.760 3.960 0.001 0.000 0.210 193 G C 0.512 175.463 174.900 0.086 0.000 1.005 193 G CA 0.174 45.337 45.100 0.105 0.000 0.634 193 G HN 0.658 nan 8.290 nan 0.000 0.496 194 D N 1.242 121.686 120.400 0.072 0.000 2.333 194 D HA 0.187 4.828 4.640 0.001 0.000 0.208 194 D C 1.300 177.631 176.300 0.052 0.000 0.984 194 D CA 0.716 54.752 54.000 0.060 0.000 0.873 194 D CB 0.130 40.957 40.800 0.046 0.000 0.935 194 D HN 0.353 nan 8.370 nan 0.000 0.521 195 S N -0.376 115.366 115.700 0.070 0.000 2.573 195 S HA 0.246 4.717 4.470 0.001 0.000 0.297 195 S C 1.577 176.171 174.600 -0.011 0.000 1.280 195 S CA 0.894 59.147 58.200 0.088 0.000 1.061 195 S CB 0.852 64.206 63.200 0.258 0.000 0.812 195 S HN 0.495 nan 8.310 nan 0.000 0.500 196 G N 2.098 110.881 108.800 -0.027 0.000 2.253 196 G HA2 -0.198 3.762 3.960 0.001 0.000 0.251 196 G HA3 -0.198 3.762 3.960 0.001 0.000 0.251 196 G C 0.464 175.369 174.900 0.009 0.000 0.998 196 G CA 0.040 45.098 45.100 -0.070 0.000 0.621 196 G HN 1.140 nan 8.290 nan 0.000 0.524 197 G N 0.910 109.739 108.800 0.048 0.000 2.651 197 G HA2 0.573 4.533 3.960 0.001 0.000 0.260 197 G HA3 0.573 4.533 3.960 0.001 0.000 0.260 197 G C -1.824 173.171 174.900 0.159 0.000 1.216 197 G CA -0.110 45.049 45.100 0.099 0.000 0.913 197 G HN 0.397 nan 8.290 nan 0.000 0.535 198 P HA 0.171 nan 4.420 nan 0.000 0.281 198 P C -1.123 176.319 177.300 0.238 0.000 1.249 198 P CA -0.179 63.045 63.100 0.207 0.000 0.810 198 P CB 1.475 33.302 31.700 0.211 0.000 1.008 199 H N 2.130 121.284 119.070 0.140 0.000 2.823 199 H HA 0.450 5.007 4.556 0.001 0.000 0.332 199 H C -1.387 173.974 175.328 0.055 0.000 0.980 199 H CA -0.676 55.421 56.048 0.082 0.000 1.286 199 H CB 1.526 31.314 29.762 0.044 0.000 1.541 199 H HN 0.238 nan 8.280 nan 0.000 0.521 200 V N 2.644 122.458 119.914 -0.167 0.000 2.864 200 V HA 0.701 4.822 4.120 0.001 0.000 0.314 200 V C -0.382 175.704 176.094 -0.013 0.000 1.073 200 V CA -0.689 61.585 62.300 -0.042 0.000 0.956 200 V CB 1.921 33.640 31.823 -0.173 0.000 1.023 200 V HN 0.734 nan 8.190 nan 0.000 0.435 201 T N 2.930 117.567 114.554 0.137 0.000 2.841 201 T HA 0.491 4.842 4.350 0.001 0.000 0.285 201 T C -0.421 174.365 174.700 0.144 0.000 0.991 201 T CA -0.448 61.745 62.100 0.156 0.000 0.966 201 T CB 1.315 70.314 68.868 0.217 0.000 0.962 201 T HN 0.929 nan 8.240 nan 0.000 0.438 202 R N 2.972 123.465 120.500 -0.010 0.000 2.265 202 R HA 0.439 4.780 4.340 0.001 0.000 0.314 202 R C -1.375 174.954 176.300 0.048 0.000 1.053 202 R CA -0.390 55.544 56.100 -0.276 0.000 0.931 202 R CB 0.295 30.266 30.300 -0.549 0.000 1.024 202 R HN 0.506 nan 8.270 nan 0.000 0.457 203 F N 6.464 126.439 119.950 0.042 0.000 2.445 203 F HA 0.303 4.831 4.527 0.001 0.000 0.348 203 F C 0.104 175.973 175.800 0.115 0.000 1.125 203 F CA -0.372 57.708 58.000 0.133 0.000 0.983 203 F CB 0.677 39.856 39.000 0.299 0.000 1.198 203 F HN 0.822 nan 8.300 nan 0.000 0.436 204 K N 2.232 122.267 120.400 -0.609 0.000 3.238 204 K HA -0.320 4.001 4.320 0.001 0.000 0.187 204 K C -0.020 176.451 176.600 -0.215 0.000 0.809 204 K CA 1.893 57.910 56.287 -0.450 0.000 0.511 204 K CB -1.142 31.077 32.500 -0.469 0.000 0.762 204 K HN 0.707 nan 8.250 nan 0.000 0.754 205 D N 1.400 121.725 120.400 -0.125 0.000 2.740 205 D HA 0.178 4.819 4.640 0.001 0.000 0.301 205 D C -1.234 175.030 176.300 -0.059 0.000 1.408 205 D CA 0.275 54.224 54.000 -0.084 0.000 0.808 205 D CB 0.536 41.318 40.800 -0.031 0.000 1.128 205 D HN 0.292 nan 8.370 nan 0.000 0.465 206 T N 0.319 114.816 114.554 -0.095 0.000 2.881 206 T HA 0.321 4.672 4.350 0.001 0.000 0.290 206 T C -0.779 173.703 174.700 -0.365 0.000 1.000 206 T CA -0.411 61.585 62.100 -0.174 0.000 0.978 206 T CB 1.307 70.054 68.868 -0.201 0.000 0.997 206 T HN -0.084 nan 8.240 nan 0.000 0.443 207 Y N 1.895 121.977 120.300 -0.363 0.000 2.326 207 Y HA 0.568 5.119 4.550 0.001 0.000 0.337 207 Y C -0.283 175.234 175.900 -0.637 0.000 1.023 207 Y CA -0.891 56.974 58.100 -0.391 0.000 1.143 207 Y CB 0.612 38.751 38.460 -0.535 0.000 1.183 207 Y HN 0.537 nan 8.280 nan 0.000 0.485 208 F N 1.990 121.928 119.950 -0.020 0.000 2.469 208 F HA 0.413 4.940 4.527 0.001 0.000 0.332 208 F C -0.087 175.693 175.800 -0.034 0.000 1.103 208 F CA -1.259 56.735 58.000 -0.010 0.000 0.979 208 F CB 1.352 40.413 39.000 0.101 0.000 1.137 208 F HN 0.149 nan 8.300 nan 0.000 0.463 209 V N 3.648 123.628 119.914 0.110 0.000 2.479 209 V HA 0.158 4.279 4.120 0.001 0.000 0.281 209 V C 0.630 176.843 176.094 0.198 0.000 1.031 209 V CA 0.919 63.277 62.300 0.095 0.000 1.038 209 V CB 0.626 32.488 31.823 0.065 0.000 0.981 209 V HN 1.031 nan 8.190 nan 0.000 0.478 210 T N 2.821 117.527 114.554 0.253 0.000 2.964 210 T HA 0.476 4.826 4.350 0.001 0.000 0.249 210 T C 0.640 175.523 174.700 0.305 0.000 1.000 210 T CA 0.397 62.640 62.100 0.238 0.000 0.992 210 T CB 0.506 69.514 68.868 0.234 0.000 1.087 210 T HN 1.082 nan 8.240 nan 0.000 0.489 211 G N 0.460 109.498 108.800 0.397 0.000 2.695 211 G HA2 0.701 4.662 3.960 0.001 0.000 0.290 211 G HA3 0.701 4.662 3.960 0.001 0.000 0.290 211 G C -1.916 173.195 174.900 0.351 0.000 1.410 211 G CA -1.023 44.327 45.100 0.417 0.000 0.844 211 G HN 0.339 nan 8.290 nan 0.000 0.478 212 I N 0.764 121.510 120.570 0.294 0.000 2.447 212 I HA 0.245 4.415 4.170 0.001 0.000 0.287 212 I C -0.016 176.203 176.117 0.169 0.000 1.023 212 I CA -1.014 60.413 61.300 0.212 0.000 1.083 212 I CB 2.275 40.344 38.000 0.115 0.000 1.245 212 I HN 0.132 nan 8.210 nan 0.000 0.434 213 V N 5.277 125.279 119.914 0.147 0.000 2.509 213 V HA -0.061 4.060 4.120 0.001 0.000 0.297 213 V C 0.903 176.958 176.094 -0.065 0.000 1.014 213 V CA 0.844 63.086 62.300 -0.096 0.000 1.127 213 V CB 0.755 32.577 31.823 -0.001 0.000 0.925 213 V HN 0.974 nan 8.190 nan 0.000 0.480 214 S N 5.139 120.726 115.700 -0.188 0.000 3.142 214 S HA 0.358 4.829 4.470 0.001 0.000 0.223 214 S C -0.005 174.734 174.600 0.231 0.000 0.939 214 S CA 0.054 58.330 58.200 0.126 0.000 0.826 214 S CB 0.501 63.786 63.200 0.141 0.000 0.823 214 S HN 0.879 nan 8.310 nan 0.000 0.612 215 W N -0.279 120.914 121.300 -0.178 0.000 2.923 215 W HA 0.640 5.300 4.660 0.001 0.000 0.373 215 W C -0.680 175.708 176.519 -0.219 0.000 1.205 215 W CA -0.617 56.585 57.345 -0.239 0.000 1.180 215 W CB 0.396 29.615 29.460 -0.402 0.000 1.477 215 W HN 0.539 nan 8.180 nan 0.000 0.581 216 G N 0.302 109.198 108.800 0.159 0.000 2.616 216 G HA2 0.385 4.345 3.960 0.001 0.000 0.294 216 G HA3 0.385 4.345 3.960 0.001 0.000 0.294 216 G C -2.054 172.960 174.900 0.190 0.000 1.489 216 G CA -0.955 44.172 45.100 0.045 0.000 0.836 216 G HN 0.406 nan 8.290 nan 0.000 0.527 217 E N 0.793 121.111 120.200 0.196 0.000 1.996 217 E HA 0.470 4.821 4.350 0.001 0.000 0.280 217 E C 0.848 177.495 176.600 0.077 0.000 1.092 217 E CA 0.603 57.108 56.400 0.176 0.000 0.862 217 E CB 1.013 30.839 29.700 0.209 0.000 1.066 217 E HN 1.446 nan 8.360 nan 0.000 0.396 221 A N 1.880 124.704 122.820 0.006 0.000 2.798 221 A HA -0.253 4.068 4.320 0.001 0.000 0.282 221 A C 1.224 178.802 177.584 -0.010 0.000 1.464 221 A CA 2.111 54.152 52.037 0.006 0.000 0.844 221 A CB -1.213 17.803 19.000 0.028 0.000 1.006 221 A HN 0.925 nan 8.150 nan 0.000 0.577 222 R N -1.040 119.444 120.500 -0.027 0.000 0.783 222 R HA 0.335 4.676 4.340 0.001 0.000 0.060 222 R C 2.075 178.327 176.300 -0.079 0.000 0.533 222 R CA 0.566 56.643 56.100 -0.039 0.000 2.119 222 R CB -0.698 29.583 30.300 -0.031 0.000 0.516 222 R HN 1.355 nan 8.270 nan 0.000 0.787 223 G N 1.372 110.057 108.800 -0.193 0.000 2.320 223 G HA2 -0.310 3.651 3.960 0.001 0.000 0.293 223 G HA3 -0.310 3.651 3.960 0.001 0.000 0.293 223 G C -0.076 174.617 174.900 -0.345 0.000 1.023 223 G CA 1.326 46.291 45.100 -0.226 0.000 0.692 223 G HN 0.181 nan 8.290 nan 0.000 0.540 224 K N -1.043 119.110 120.400 -0.411 0.000 2.375 224 K HA 0.638 4.959 4.320 0.001 0.000 0.249 224 K C -0.897 175.392 176.600 -0.518 0.000 0.942 224 K CA -0.765 55.300 56.287 -0.370 0.000 0.806 224 K CB 1.758 34.178 32.500 -0.133 0.000 1.227 224 K HN 0.120 nan 8.250 nan 0.000 0.430 225 Y N -1.057 119.222 120.300 -0.035 0.000 2.650 225 Y HA 0.523 5.074 4.550 0.001 0.000 0.331 225 Y C 1.084 176.910 175.900 -0.124 0.000 1.082 225 Y CA -0.962 57.109 58.100 -0.049 0.000 1.171 225 Y CB 1.224 39.662 38.460 -0.036 0.000 1.326 225 Y HN 0.676 nan 8.280 nan 0.000 0.513 226 G N 1.338 110.194 108.800 0.094 0.000 2.395 226 G HA2 0.525 4.486 3.960 0.001 0.000 0.283 226 G HA3 0.525 4.486 3.960 0.001 0.000 0.283 226 G C -0.960 173.756 174.900 -0.306 0.000 1.178 226 G CA -0.409 44.615 45.100 -0.127 0.000 0.837 226 G HN 0.327 nan 8.290 nan 0.000 0.518 227 I N 1.402 121.528 120.570 -0.740 0.000 2.404 227 I HA 0.392 4.562 4.170 0.001 0.000 0.293 227 I C -0.875 174.682 176.117 -0.932 0.000 0.992 227 I CA -1.221 59.555 61.300 -0.874 0.000 1.149 227 I CB 1.072 38.092 38.000 -1.633 0.000 1.315 227 I HN 0.399 nan 8.210 nan 0.000 0.446 228 Y N 2.432 122.299 120.300 -0.720 0.000 2.485 228 Y HA 0.371 4.922 4.550 0.001 0.000 0.345 228 Y C 0.774 176.392 175.900 -0.469 0.000 0.998 228 Y CA -0.888 56.808 58.100 -0.674 0.000 1.059 228 Y CB 1.890 39.631 38.460 -1.198 0.000 1.234 228 Y HN 0.416 nan 8.280 nan 0.000 0.461 229 T N 3.085 117.627 114.554 -0.020 0.000 2.834 229 T HA 0.049 4.400 4.350 0.001 0.000 0.298 229 T C -0.027 174.841 174.700 0.279 0.000 0.966 229 T CA -0.518 61.654 62.100 0.119 0.000 1.141 229 T CB 0.172 69.099 68.868 0.098 0.000 0.905 229 T HN 0.355 nan 8.240 nan 0.000 0.535 230 K N 4.070 124.701 120.400 0.384 0.000 2.278 230 K HA 0.158 4.478 4.320 0.001 0.000 0.289 230 K C 1.010 177.830 176.600 0.366 0.000 1.080 230 K CA -0.306 56.264 56.287 0.473 0.000 0.934 230 K CB 0.171 32.864 32.500 0.321 0.000 1.093 230 K HN 0.378 nan 8.250 nan 0.000 0.459 231 V N 3.167 123.288 119.914 0.345 0.000 2.392 231 V HA -0.276 3.845 4.120 0.001 0.000 0.249 231 V C 2.435 178.669 176.094 0.233 0.000 1.059 231 V CA 2.400 64.894 62.300 0.322 0.000 1.051 231 V CB -0.801 31.182 31.823 0.266 0.000 0.658 231 V HN 0.959 nan 8.190 nan 0.000 0.455 232 T N -0.924 113.696 114.554 0.110 0.000 2.849 232 T HA -0.172 4.179 4.350 0.001 0.000 0.270 232 T C 1.731 176.425 174.700 -0.011 0.000 1.066 232 T CA 1.508 63.630 62.100 0.036 0.000 1.130 232 T CB -0.421 68.419 68.868 -0.046 0.000 0.864 232 T HN 0.493 nan 8.240 nan 0.000 0.481 233 A N 0.021 122.784 122.820 -0.096 0.000 2.167 233 A HA 0.391 4.711 4.320 0.001 0.000 0.214 233 A C 1.244 178.520 177.584 -0.514 0.000 1.151 233 A CA 0.271 52.091 52.037 -0.362 0.000 0.735 233 A CB -0.557 18.090 19.000 -0.589 0.000 0.802 233 A HN 0.586 nan 8.150 nan 0.000 0.467 234 F N -1.141 118.888 119.950 0.133 0.000 2.735 234 F HA 0.338 4.866 4.527 0.001 0.000 0.308 234 F C 1.211 177.176 175.800 0.275 0.000 1.112 234 F CA -0.461 57.674 58.000 0.225 0.000 1.235 234 F CB -0.043 39.070 39.000 0.188 0.000 1.027 234 F HN 0.023 nan 8.300 nan 0.000 0.528 235 L N -0.052 121.346 121.223 0.291 0.000 2.079 235 L HA -0.225 4.116 4.340 0.001 0.000 0.210 235 L C 2.268 179.270 176.870 0.220 0.000 1.081 235 L CA 1.611 56.591 54.840 0.234 0.000 0.752 235 L CB -0.380 41.768 42.059 0.148 0.000 0.896 235 L HN 0.155 nan 8.230 nan 0.000 0.433 236 K N -1.247 119.283 120.400 0.216 0.000 2.103 236 K HA -0.208 4.112 4.320 0.001 0.000 0.204 236 K C 1.905 178.641 176.600 0.228 0.000 1.052 236 K CA 1.413 57.808 56.287 0.179 0.000 0.945 236 K CB -0.214 32.377 32.500 0.152 0.000 0.722 236 K HN 0.289 nan 8.250 nan 0.000 0.443 237 W N 1.700 123.109 121.300 0.182 0.000 2.381 237 W HA -0.110 4.550 4.660 0.001 0.000 0.301 237 W C 1.520 178.115 176.519 0.127 0.000 1.205 237 W CA 1.226 58.688 57.345 0.195 0.000 1.285 237 W CB -0.104 29.587 29.460 0.384 0.000 1.133 237 W HN -0.102 nan 8.180 nan 0.000 0.521 238 I N 0.308 121.107 120.570 0.382 0.000 2.179 238 I HA -0.324 3.846 4.170 0.001 0.000 0.242 238 I C 2.514 178.582 176.117 -0.082 0.000 1.088 238 I CA 2.051 63.439 61.300 0.146 0.000 1.357 238 I CB -0.751 37.408 38.000 0.265 0.000 1.051 238 I HN 0.056 nan 8.210 nan 0.000 0.409 239 D N 0.972 121.367 120.400 -0.008 0.000 2.123 239 D HA -0.260 4.380 4.640 0.001 0.000 0.196 239 D C 2.292 178.511 176.300 -0.134 0.000 0.992 239 D CA 1.393 55.357 54.000 -0.061 0.000 0.833 239 D CB 0.056 40.856 40.800 -0.000 0.000 0.954 239 D HN 0.250 nan 8.370 nan 0.000 0.455 240 R N 0.225 120.633 120.500 -0.153 0.000 2.066 240 R HA -0.074 4.267 4.340 0.001 0.000 0.232 240 R C 2.500 178.624 176.300 -0.294 0.000 1.131 240 R CA 1.475 57.459 56.100 -0.193 0.000 0.955 240 R CB -0.085 30.106 30.300 -0.182 0.000 0.851 240 R HN -0.003 nan 8.270 nan 0.000 0.432 241 S N 0.652 116.070 115.700 -0.470 0.000 2.383 241 S HA -0.144 4.326 4.470 0.001 0.000 0.229 241 S C 1.791 176.150 174.600 -0.402 0.000 1.030 241 S CA 1.559 59.445 58.200 -0.523 0.000 1.002 241 S CB -0.099 62.593 63.200 -0.846 0.000 0.829 241 S HN 0.362 nan 8.310 nan 0.000 0.467 242 M N 0.430 119.737 119.600 -0.489 0.000 2.492 242 M HA 0.055 4.536 4.480 0.001 0.000 0.262 242 M C 1.136 177.205 176.300 -0.386 0.000 1.090 242 M CA 0.931 55.747 55.300 -0.807 0.000 1.110 242 M CB -0.098 32.020 32.600 -0.804 0.000 1.407 242 M HN 0.044 nan 8.290 nan 0.000 0.470 243 K N 0.297 120.567 120.400 -0.217 0.000 2.520 243 K HA 0.139 4.459 4.320 0.001 0.000 0.205 243 K C -0.385 176.174 176.600 -0.069 0.000 1.035 243 K CA 0.063 56.289 56.287 -0.102 0.000 1.188 243 K CB 0.053 32.501 32.500 -0.087 0.000 0.894 243 K HN 0.098 nan 8.250 nan 0.000 0.497 244 T N 0.810 115.327 114.554 -0.061 0.000 3.102 244 T HA -0.201 4.149 4.350 0.001 0.000 0.447 244 T C -0.252 174.410 174.700 -0.064 0.000 0.772 244 T CA 0.922 63.001 62.100 -0.035 0.000 2.328 244 T CB -1.085 67.774 68.868 -0.015 0.000 1.672 244 T HN 0.759 nan 8.240 nan 0.000 0.625 245 R N 0.000 120.443 120.500 -0.095 0.000 2.786 245 R HA 0.000 4.341 4.340 0.001 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535