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 2j2u_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EXXXXAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMK 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 0.000 176.075 176.117 -0.069 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 5.306 125.188 119.914 -0.053 0.000 2.407 17 V HA 0.810 4.928 4.120 -0.005 0.000 0.278 17 V C 0.993 177.062 176.094 -0.041 0.000 1.037 17 V CA 0.913 63.169 62.300 -0.074 0.000 0.900 17 V CB 0.773 32.579 31.823 -0.029 0.000 0.983 17 V HN 1.169 nan 8.190 nan 0.000 0.459 18 G N 3.995 112.764 108.800 -0.051 0.000 2.553 18 G HA2 0.330 4.288 3.960 -0.005 0.000 0.242 18 G HA3 0.330 4.288 3.960 -0.005 0.000 0.242 18 G C 0.548 175.432 174.900 -0.027 0.000 1.277 18 G CA -0.309 44.779 45.100 -0.020 0.000 0.910 18 G HN 2.390 nan 8.290 nan 0.000 0.576 19 G N -2.280 106.512 108.800 -0.014 0.000 2.642 19 G HA2 0.342 4.299 3.960 -0.005 0.000 0.231 19 G HA3 0.342 4.299 3.960 -0.005 0.000 0.231 19 G C -0.329 174.556 174.900 -0.026 0.000 1.338 19 G CA 0.990 46.079 45.100 -0.019 0.000 0.883 19 G HN 1.688 nan 8.290 nan 0.000 0.570 20 Q N -0.388 119.391 119.800 -0.035 0.000 2.495 20 Q HA 0.516 4.853 4.340 -0.005 0.000 0.287 20 Q C -0.232 175.732 176.000 -0.061 0.000 1.078 20 Q CA -0.849 54.931 55.803 -0.039 0.000 0.793 20 Q CB 1.855 30.576 28.738 -0.028 0.000 1.459 20 Q HN 0.782 nan 8.270 nan 0.000 0.422 21 E N 0.257 120.420 120.200 -0.062 0.000 2.392 21 E HA 0.105 4.452 4.350 -0.005 0.000 0.264 21 E C -0.678 175.864 176.600 -0.096 0.000 1.024 21 E CA -0.170 56.180 56.400 -0.082 0.000 0.903 21 E CB 0.689 30.353 29.700 -0.060 0.000 0.963 21 E HN 0.453 nan 8.360 nan 0.000 0.432 22 c N 5.663 124.182 118.600 -0.135 0.000 2.627 22 c HA 0.150 4.717 4.570 -0.005 0.000 0.404 22 c C 0.528 174.546 174.090 -0.121 0.000 1.340 22 c CA -0.655 55.587 56.329 -0.146 0.000 1.758 22 c CB -0.651 41.737 42.510 -0.203 0.000 2.501 22 c HN 0.555 nan 8.230 nan 0.000 0.588 23 K N 1.732 122.068 120.400 -0.105 0.000 2.127 23 K HA 0.190 4.507 4.320 -0.005 0.000 0.240 23 K C 0.019 176.559 176.600 -0.101 0.000 1.024 23 K CA -0.512 55.724 56.287 -0.084 0.000 0.918 23 K CB 0.334 32.797 32.500 -0.063 0.000 1.108 23 K HN 0.604 nan 8.250 nan 0.000 0.485 24 D N 0.243 120.596 120.400 -0.078 0.000 2.502 24 D HA 0.058 4.695 4.640 -0.005 0.000 0.249 24 D C 0.965 177.201 176.300 -0.107 0.000 1.188 24 D CA 1.757 55.709 54.000 -0.081 0.000 0.890 24 D CB -0.060 40.707 40.800 -0.055 0.000 1.140 24 D HN 0.668 nan 8.370 nan 0.000 0.505 25 G N 3.705 112.420 108.800 -0.142 0.000 2.184 25 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.264 25 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.264 25 G C 0.992 175.723 174.900 -0.281 0.000 0.975 25 G CA 0.596 45.583 45.100 -0.188 0.000 0.642 25 G HN 0.605 nan 8.290 nan 0.000 0.536 26 E N -1.109 118.921 120.200 -0.282 0.000 2.299 26 E HA 0.115 4.462 4.350 -0.005 0.000 0.193 26 E C 0.804 177.065 176.600 -0.566 0.000 0.998 26 E CA 1.018 57.218 56.400 -0.333 0.000 0.851 26 E CB 0.128 29.702 29.700 -0.209 0.000 0.795 26 E HN 0.515 nan 8.360 nan 0.000 0.492 27 c N 1.409 119.619 118.600 -0.649 0.000 3.290 27 c HA 0.225 4.792 4.570 -0.005 0.000 0.206 27 c C -1.714 171.743 174.090 -1.056 0.000 1.639 27 c CA -1.042 54.740 56.329 -0.912 0.000 1.408 27 c CB 0.187 42.427 42.510 -0.450 0.000 2.197 27 c HN 0.274 nan 8.230 nan 0.000 0.508 28 P HA -0.052 nan 4.420 nan 0.000 0.233 28 P C 0.805 177.834 177.300 -0.452 0.000 1.167 28 P CA 1.057 63.745 63.100 -0.688 0.000 0.770 28 P CB -0.040 31.338 31.700 -0.537 0.000 0.837 29 W N -0.491 120.765 121.300 -0.072 0.000 3.256 29 W HA 0.383 5.040 4.660 -0.005 0.000 0.269 29 W C 0.585 177.106 176.519 0.004 0.000 1.310 29 W CA -0.692 56.631 57.345 -0.038 0.000 1.673 29 W CB -1.537 27.896 29.460 -0.045 0.000 1.115 29 W HN -0.115 nan 8.180 nan 0.000 0.686 30 Q N 2.507 122.313 119.800 0.011 0.000 2.332 30 Q HA 0.488 4.825 4.340 -0.005 0.000 0.263 30 Q C -0.408 175.664 176.000 0.119 0.000 0.979 30 Q CA 0.240 56.102 55.803 0.098 0.000 0.885 30 Q CB 1.063 29.808 28.738 0.010 0.000 1.218 30 Q HN 0.241 nan 8.270 nan 0.000 0.405 31 A N 3.738 126.640 122.820 0.136 0.000 2.380 31 A HA 0.773 5.090 4.320 -0.005 0.000 0.315 31 A C -1.849 175.788 177.584 0.088 0.000 1.101 31 A CA -0.743 51.357 52.037 0.105 0.000 0.771 31 A CB 1.380 20.433 19.000 0.090 0.000 1.287 31 A HN 0.687 nan 8.150 nan 0.000 0.436 32 L N 1.559 122.798 121.223 0.026 0.000 2.381 32 L HA 0.616 4.953 4.340 -0.005 0.000 0.274 32 L C -1.262 175.526 176.870 -0.137 0.000 0.988 32 L CA -0.305 54.492 54.840 -0.071 0.000 0.824 32 L CB 1.443 43.385 42.059 -0.195 0.000 1.263 32 L HN 0.622 nan 8.230 nan 0.000 0.410 33 L N 6.410 127.447 121.223 -0.310 0.000 2.276 33 L HA 0.544 4.882 4.340 -0.005 0.000 0.286 33 L C -0.165 176.453 176.870 -0.420 0.000 1.061 33 L CA -0.599 54.007 54.840 -0.391 0.000 0.807 33 L CB 1.101 42.650 42.059 -0.850 0.000 1.177 33 L HN 0.642 nan 8.230 nan 0.000 0.429 34 I N 0.047 120.624 120.570 0.011 0.000 2.509 34 I HA 0.511 4.678 4.170 -0.005 0.000 0.293 34 I C -0.322 176.033 176.117 0.397 0.000 1.020 34 I CA -0.923 60.473 61.300 0.161 0.000 1.088 34 I CB 1.849 39.885 38.000 0.060 0.000 1.267 34 I HN 0.552 nan 8.210 nan 0.000 0.430 35 N N 3.644 122.589 118.700 0.408 0.000 2.374 35 N HA 0.134 4.872 4.740 -0.005 0.000 0.284 35 N C 0.454 176.054 175.510 0.150 0.000 1.280 35 N CA -0.265 52.945 53.050 0.266 0.000 0.963 35 N CB 0.154 38.696 38.487 0.092 0.000 1.141 35 N HN 0.730 nan 8.380 nan 0.000 0.565 36 E N -0.438 119.815 120.200 0.089 0.000 2.130 36 E HA -0.217 4.131 4.350 -0.005 0.000 0.196 36 E C 0.695 177.321 176.600 0.043 0.000 0.998 36 E CA 1.445 57.877 56.400 0.053 0.000 0.806 36 E CB -0.214 29.504 29.700 0.029 0.000 0.738 36 E HN 0.663 nan 8.360 nan 0.000 0.459 37 E N 0.627 120.852 120.200 0.043 0.000 2.512 37 E HA -0.013 4.334 4.350 -0.005 0.000 0.195 37 E C -0.265 176.357 176.600 0.037 0.000 1.083 37 E CA -0.185 56.235 56.400 0.033 0.000 0.873 37 E CB -0.038 29.680 29.700 0.029 0.000 0.897 37 E HN 0.193 nan 8.360 nan 0.000 0.514 38 N N 1.752 120.484 118.700 0.053 0.000 2.721 38 N HA -0.193 4.544 4.740 -0.005 0.000 0.249 38 N C -0.922 174.607 175.510 0.033 0.000 1.072 38 N CA 1.034 54.110 53.050 0.043 0.000 0.710 38 N CB -1.213 37.283 38.487 0.016 0.000 0.993 38 N HN 0.448 nan 8.380 nan 0.000 0.547 39 E N 0.061 120.302 120.200 0.067 0.000 2.175 39 E HA 0.459 4.806 4.350 -0.005 0.000 0.278 39 E C 0.850 177.516 176.600 0.109 0.000 0.969 39 E CA -0.605 55.832 56.400 0.062 0.000 0.796 39 E CB 1.082 30.826 29.700 0.073 0.000 1.104 39 E HN 0.293 nan 8.360 nan 0.000 0.395 40 G N 1.804 110.613 108.800 0.015 0.000 2.398 40 G HA2 0.201 4.158 3.960 -0.005 0.000 0.246 40 G HA3 0.201 4.158 3.960 -0.005 0.000 0.246 40 G C 0.018 174.969 174.900 0.086 0.000 1.289 40 G CA -0.089 44.986 45.100 -0.043 0.000 0.869 40 G HN 0.635 nan 8.290 nan 0.000 0.543 41 F N -1.023 118.911 119.950 -0.025 0.000 2.880 41 F HA 0.561 5.086 4.527 -0.004 0.000 0.346 41 F C 0.248 176.035 175.800 -0.022 0.000 1.054 41 F CA -1.244 56.748 58.000 -0.015 0.000 1.151 41 F CB 0.175 39.160 39.000 -0.024 0.000 1.066 41 F HN 0.514 nan 8.300 nan 0.000 0.566 42 c N 0.507 118.765 118.600 -0.571 0.000 3.311 42 c HA 0.793 5.361 4.570 -0.005 0.000 0.325 42 c C 0.615 174.524 174.090 -0.302 0.000 1.352 42 c CA -0.497 55.609 56.329 -0.372 0.000 1.308 42 c CB 1.205 43.432 42.510 -0.472 0.000 1.619 42 c HN 0.687 nan 8.230 nan 0.000 0.469 43 G N -0.192 108.525 108.800 -0.138 0.000 2.613 43 G HA2 0.827 4.784 3.960 -0.005 0.000 0.303 43 G HA3 0.827 4.784 3.960 -0.005 0.000 0.303 43 G C -0.393 174.476 174.900 -0.051 0.000 1.312 43 G CA 0.126 45.203 45.100 -0.040 0.000 1.036 43 G HN 1.376 nan 8.290 nan 0.000 0.513 44 G N -2.096 106.721 108.800 0.029 0.000 2.623 44 G HA2 0.555 4.512 3.960 -0.005 0.000 0.290 44 G HA3 0.555 4.512 3.960 -0.005 0.000 0.290 44 G C -1.339 173.634 174.900 0.122 0.000 1.437 44 G CA -0.384 44.749 45.100 0.056 0.000 0.798 44 G HN 0.664 nan 8.290 nan 0.000 0.488 45 T N 1.012 115.653 114.554 0.144 0.000 2.824 45 T HA 0.473 4.820 4.350 -0.005 0.000 0.282 45 T C 0.266 175.077 174.700 0.187 0.000 0.993 45 T CA -0.231 61.983 62.100 0.190 0.000 0.967 45 T CB 1.301 70.272 68.868 0.171 0.000 0.960 45 T HN 0.422 nan 8.240 nan 0.000 0.441 46 I N 3.905 124.604 120.570 0.214 0.000 2.517 46 I HA 0.085 4.252 4.170 -0.005 0.000 0.285 46 I C 1.016 177.243 176.117 0.185 0.000 1.106 46 I CA 0.079 61.498 61.300 0.198 0.000 1.402 46 I CB 0.582 38.703 38.000 0.202 0.000 1.399 46 I HN 0.601 nan 8.210 nan 0.000 0.535 47 L N 5.191 126.535 121.223 0.201 0.000 2.470 47 L HA 0.172 4.510 4.340 -0.005 0.000 0.219 47 L C 0.755 177.748 176.870 0.205 0.000 1.071 47 L CA 0.212 55.160 54.840 0.180 0.000 0.850 47 L CB -0.095 42.079 42.059 0.191 0.000 1.040 47 L HN 0.817 nan 8.230 nan 0.000 0.475 48 S N -1.930 113.946 115.700 0.295 0.000 2.669 48 S HA 0.072 4.539 4.470 -0.005 0.000 0.266 48 S C 0.338 175.182 174.600 0.406 0.000 1.149 48 S CA -0.301 58.125 58.200 0.378 0.000 0.842 48 S CB 0.993 64.416 63.200 0.371 0.000 1.160 48 S HN 0.247 nan 8.310 nan 0.000 0.487 49 E N 0.103 120.477 120.200 0.291 0.000 2.204 49 E HA -0.070 4.277 4.350 -0.005 0.000 0.195 49 E C 0.642 177.025 176.600 -0.361 0.000 0.990 49 E CA 1.289 57.571 56.400 -0.197 0.000 0.821 49 E CB -0.459 28.937 29.700 -0.507 0.000 0.750 49 E HN 0.554 nan 8.360 nan 0.000 0.477 50 F N -0.710 119.209 119.950 -0.052 0.000 2.720 50 F HA 0.288 4.812 4.527 -0.005 0.000 0.301 50 F C -0.034 175.488 175.800 -0.463 0.000 1.103 50 F CA -0.208 57.620 58.000 -0.285 0.000 1.291 50 F CB 0.608 39.354 39.000 -0.423 0.000 1.086 50 F HN -0.136 nan 8.300 nan 0.000 0.592 51 Y N 0.613 121.034 120.300 0.203 0.000 2.409 51 Y HA 0.560 5.107 4.550 -0.005 0.000 0.343 51 Y C -0.158 175.819 175.900 0.128 0.000 0.973 51 Y CA -1.491 56.700 58.100 0.153 0.000 1.064 51 Y CB 1.424 39.966 38.460 0.137 0.000 1.207 51 Y HN -0.346 nan 8.280 nan 0.000 0.452 52 I N 4.261 124.993 120.570 0.269 0.000 2.509 52 I HA 0.285 4.452 4.170 -0.005 0.000 0.293 52 I C -0.871 175.375 176.117 0.215 0.000 1.020 52 I CA -0.976 60.447 61.300 0.205 0.000 1.088 52 I CB 1.717 39.806 38.000 0.150 0.000 1.267 52 I HN 0.427 nan 8.210 nan 0.000 0.430 53 L N 5.240 126.575 121.223 0.186 0.000 2.307 53 L HA 0.690 5.028 4.340 -0.005 0.000 0.282 53 L C 0.058 176.998 176.870 0.116 0.000 1.051 53 L CA 0.757 55.700 54.840 0.171 0.000 0.804 53 L CB 1.461 43.624 42.059 0.173 0.000 1.197 53 L HN 0.817 nan 8.230 nan 0.000 0.431 54 T N 2.940 117.542 114.554 0.079 0.000 2.671 54 T HA 0.799 5.147 4.350 -0.005 0.000 0.300 54 T C -1.380 173.276 174.700 -0.073 0.000 1.238 54 T CA -0.081 62.014 62.100 -0.008 0.000 1.020 54 T CB 1.156 69.990 68.868 -0.057 0.000 1.503 54 T HN 0.848 nan 8.240 nan 0.000 0.497 55 A N 0.667 123.379 122.820 -0.179 0.000 2.309 55 A HA 0.723 5.040 4.320 -0.005 0.000 0.298 55 A C 1.489 178.843 177.584 -0.384 0.000 1.165 55 A CA 0.249 52.124 52.037 -0.270 0.000 0.821 55 A CB 0.333 19.122 19.000 -0.352 0.000 1.102 55 A HN 1.199 nan 8.150 nan 0.000 0.500 56 A N 1.304 123.853 122.820 -0.452 0.000 1.940 56 A HA -0.203 4.114 4.320 -0.005 0.000 0.219 56 A C 1.856 178.991 177.584 -0.749 0.000 1.176 56 A CA 1.964 53.629 52.037 -0.620 0.000 0.631 56 A CB -1.084 17.417 19.000 -0.832 0.000 0.814 56 A HN 1.121 nan 8.150 nan 0.000 0.446 57 H N -1.630 116.922 119.070 -0.864 0.000 2.457 57 H HA -0.112 4.441 4.556 -0.005 0.000 0.294 57 H C 1.899 177.166 175.328 -0.102 0.000 1.064 57 H CA 1.493 57.251 56.048 -0.483 0.000 1.330 57 H CB -0.764 28.637 29.762 -0.603 0.000 1.395 57 H HN 0.418 nan 8.280 nan 0.000 0.541 58 c N 1.325 119.582 118.600 -0.570 0.000 2.419 58 c HA -0.029 4.539 4.570 -0.005 0.000 0.281 58 c C 2.892 176.921 174.090 -0.102 0.000 1.336 58 c CA 0.382 56.546 56.329 -0.274 0.000 1.770 58 c CB -1.058 41.238 42.510 -0.357 0.000 1.929 58 c HN 0.528 nan 8.230 nan 0.000 0.509 59 L N -1.299 119.812 121.223 -0.187 0.000 2.622 59 L HA -0.061 4.276 4.340 -0.005 0.000 0.233 59 L C 0.372 177.099 176.870 -0.238 0.000 1.156 59 L CA 0.836 55.554 54.840 -0.203 0.000 0.866 59 L CB -0.447 41.477 42.059 -0.225 0.000 0.980 59 L HN 0.408 nan 8.230 nan 0.000 0.448 60 Y N 0.591 120.875 120.300 -0.027 0.000 2.783 60 Y HA 0.458 5.008 4.550 0.000 0.000 0.382 60 Y C 1.116 176.990 175.900 -0.043 0.000 1.076 60 Y CA -1.092 57.012 58.100 0.007 0.000 1.530 60 Y CB -0.331 38.168 38.460 0.065 0.000 1.546 60 Y HN 0.028 nan 8.280 nan 0.000 0.537 61 A N 0.937 123.507 122.820 -0.417 0.000 2.641 61 A HA -0.166 4.152 4.320 -0.005 0.000 0.228 61 A C 1.321 178.871 177.584 -0.057 0.000 1.049 61 A CA 0.591 52.419 52.037 -0.348 0.000 0.779 61 A CB 0.426 19.040 19.000 -0.644 0.000 0.947 61 A HN 0.800 nan 8.150 nan 0.000 0.498 62 K N 1.061 121.456 120.400 -0.008 0.000 2.098 62 K HA 0.012 4.329 4.320 -0.005 0.000 0.203 62 K C 0.598 177.244 176.600 0.077 0.000 1.051 62 K CA 0.980 57.287 56.287 0.033 0.000 0.957 62 K CB 0.116 32.623 32.500 0.012 0.000 0.738 62 K HN 0.685 nan 8.250 nan 0.000 0.447 63 R N 0.336 120.890 120.500 0.090 0.000 2.628 63 R HA 0.378 4.716 4.340 -0.005 0.000 0.288 63 R C -1.276 175.145 176.300 0.201 0.000 0.980 63 R CA -0.693 55.446 56.100 0.065 0.000 0.891 63 R CB 1.584 31.887 30.300 0.003 0.000 1.188 63 R HN -0.026 nan 8.270 nan 0.000 0.450 64 F N -1.011 118.984 119.950 0.075 0.000 2.645 64 F HA 0.654 5.177 4.527 -0.005 0.000 0.310 64 F C -1.208 174.650 175.800 0.096 0.000 1.102 64 F CA -1.181 56.907 58.000 0.147 0.000 0.952 64 F CB 1.488 40.687 39.000 0.332 0.000 1.326 64 F HN 0.170 nan 8.300 nan 0.000 0.456 65 K N 0.885 121.436 120.400 0.253 0.000 2.346 65 K HA 0.831 5.148 4.320 -0.005 0.000 0.238 65 K C -1.740 174.998 176.600 0.229 0.000 1.039 65 K CA -1.339 55.025 56.287 0.128 0.000 0.861 65 K CB 2.815 35.355 32.500 0.067 0.000 1.278 65 K HN 0.506 nan 8.250 nan 0.000 0.460 66 V N 1.479 121.491 119.914 0.162 0.000 2.495 66 V HA 0.412 4.529 4.120 -0.005 0.000 0.298 66 V C -0.536 175.628 176.094 0.116 0.000 1.031 66 V CA -0.804 61.580 62.300 0.141 0.000 0.871 66 V CB 1.481 33.389 31.823 0.142 0.000 0.988 66 V HN 0.604 nan 8.190 nan 0.000 0.432 67 R N 3.277 123.813 120.500 0.060 0.000 2.460 67 R HA 0.801 5.138 4.340 -0.005 0.000 0.303 67 R C -0.892 175.443 176.300 0.059 0.000 0.968 67 R CA -0.390 55.739 56.100 0.048 0.000 0.889 67 R CB 1.781 32.062 30.300 -0.032 0.000 1.123 67 R HN 0.703 nan 8.270 nan 0.000 0.455 68 V N 1.191 121.158 119.914 0.088 0.000 2.914 68 V HA 0.841 4.959 4.120 -0.005 0.000 0.314 68 V C 0.593 176.728 176.094 0.068 0.000 1.084 68 V CA 0.073 62.420 62.300 0.080 0.000 0.963 68 V CB 1.503 33.372 31.823 0.076 0.000 1.025 68 V HN 0.936 nan 8.190 nan 0.000 0.432 69 G N 1.360 110.194 108.800 0.056 0.000 2.225 69 G HA2 -0.190 3.768 3.960 -0.005 0.000 0.254 69 G HA3 -0.190 3.768 3.960 -0.005 0.000 0.254 69 G C -0.170 174.755 174.900 0.041 0.000 0.988 69 G CA 0.419 45.541 45.100 0.036 0.000 0.625 69 G HN 0.925 nan 8.290 nan 0.000 0.527 70 D N -0.315 120.125 120.400 0.068 0.000 2.198 70 D HA 0.573 5.210 4.640 -0.005 0.000 0.245 70 D C 1.408 177.836 176.300 0.213 0.000 1.079 70 D CA -0.458 53.590 54.000 0.081 0.000 0.854 70 D CB 1.034 41.845 40.800 0.019 0.000 1.148 70 D HN 0.331 nan 8.370 nan 0.000 0.456 71 R N 1.225 121.824 120.500 0.166 0.000 2.282 71 R HA 0.087 4.424 4.340 -0.005 0.000 0.195 71 R C 0.190 176.643 176.300 0.255 0.000 0.909 71 R CA -0.065 56.144 56.100 0.181 0.000 1.039 71 R CB 0.373 30.687 30.300 0.023 0.000 1.015 71 R HN 0.169 nan 8.270 nan 0.000 0.513 72 N N 0.452 119.262 118.700 0.185 0.000 2.491 72 N HA 0.002 4.739 4.740 -0.005 0.000 0.274 72 N C 0.355 175.914 175.510 0.080 0.000 1.023 72 N CA -0.180 52.955 53.050 0.143 0.000 0.902 72 N CB 1.713 40.242 38.487 0.071 0.000 1.267 72 N HN -0.020 nan 8.380 nan 0.000 0.503 73 T N -0.077 114.511 114.554 0.056 0.000 3.098 73 T HA 0.006 4.353 4.350 -0.005 0.000 0.266 73 T C 0.778 175.466 174.700 -0.021 0.000 1.145 73 T CA 1.043 63.110 62.100 -0.055 0.000 1.092 73 T CB -0.009 68.777 68.868 -0.136 0.000 0.908 73 T HN 0.560 nan 8.240 nan 0.000 0.526 74 E N 0.497 120.703 120.200 0.010 0.000 2.307 74 E HA 0.117 4.464 4.350 -0.005 0.000 0.195 74 E C 0.534 177.137 176.600 0.005 0.000 0.975 74 E CA 0.268 56.672 56.400 0.008 0.000 0.878 74 E CB 0.321 30.032 29.700 0.017 0.000 0.845 74 E HN 0.608 nan 8.360 nan 0.000 0.488 75 Q N 1.332 121.137 119.800 0.009 0.000 2.339 75 Q HA 0.201 4.539 4.340 -0.005 0.000 0.268 75 Q C -0.761 175.241 176.000 0.003 0.000 1.027 75 Q CA -0.266 55.541 55.803 0.006 0.000 0.759 75 Q CB 2.355 31.099 28.738 0.009 0.000 1.244 75 Q HN 0.089 nan 8.270 nan 0.000 0.464 82 V N 4.265 124.122 119.914 -0.096 0.000 2.398 82 V HA 0.522 4.639 4.120 -0.005 0.000 0.286 82 V C -0.374 175.588 176.094 -0.219 0.000 1.026 82 V CA -0.341 61.923 62.300 -0.061 0.000 0.868 82 V CB 1.407 33.198 31.823 -0.052 0.000 0.982 82 V HN 0.870 nan 8.190 nan 0.000 0.443 83 H N 3.218 122.278 119.070 -0.017 0.000 2.529 83 H HA 0.455 5.008 4.556 -0.005 0.000 0.348 83 H C -0.594 174.720 175.328 -0.024 0.000 1.079 83 H CA -0.630 55.403 56.048 -0.025 0.000 1.198 83 H CB 2.292 32.037 29.762 -0.029 0.000 1.521 83 H HN 0.657 nan 8.280 nan 0.000 0.514 84 E N 1.670 121.896 120.200 0.043 0.000 2.349 84 E HA 0.243 4.591 4.350 -0.005 0.000 0.265 84 E C -0.312 176.280 176.600 -0.014 0.000 1.064 84 E CA -0.734 55.658 56.400 -0.012 0.000 0.886 84 E CB 1.882 31.557 29.700 -0.041 0.000 1.036 84 E HN 0.171 nan 8.360 nan 0.000 0.413 85 V N 2.414 122.268 119.914 -0.100 0.000 2.465 85 V HA 0.007 4.124 4.120 -0.005 0.000 0.279 85 V C 1.157 177.191 176.094 -0.099 0.000 1.045 85 V CA 0.129 62.363 62.300 -0.111 0.000 0.938 85 V CB 1.253 32.924 31.823 -0.253 0.000 0.986 85 V HN 0.818 nan 8.190 nan 0.000 0.467 86 E N 3.789 123.953 120.200 -0.061 0.000 2.079 86 E HA 0.076 4.423 4.350 -0.005 0.000 0.191 86 E C -0.106 176.460 176.600 -0.056 0.000 0.961 86 E CA 0.660 57.025 56.400 -0.058 0.000 0.823 86 E CB 0.750 30.418 29.700 -0.053 0.000 0.789 86 E HN 0.520 nan 8.360 nan 0.000 0.459 87 V N 1.887 121.777 119.914 -0.041 0.000 2.588 87 V HA 0.318 4.435 4.120 -0.005 0.000 0.304 87 V C -0.561 175.547 176.094 0.024 0.000 1.042 87 V CA -0.896 61.397 62.300 -0.013 0.000 0.877 87 V CB 1.861 33.682 31.823 -0.002 0.000 0.996 87 V HN -0.020 nan 8.190 nan 0.000 0.425 88 V N 5.962 125.898 119.914 0.036 0.000 2.370 88 V HA 0.497 4.614 4.120 -0.005 0.000 0.283 88 V C -0.212 175.938 176.094 0.094 0.000 1.023 88 V CA -0.281 62.072 62.300 0.088 0.000 0.857 88 V CB 1.487 33.370 31.823 0.100 0.000 0.985 88 V HN 0.703 nan 8.190 nan 0.000 0.443 89 I N 5.299 125.948 120.570 0.132 0.000 2.359 89 I HA 0.462 4.629 4.170 -0.005 0.000 0.284 89 I C 0.000 176.292 176.117 0.291 0.000 1.018 89 I CA -0.314 61.069 61.300 0.139 0.000 1.173 89 I CB 1.062 39.072 38.000 0.017 0.000 1.326 89 I HN 0.499 nan 8.210 nan 0.000 0.462 90 K N 4.942 125.502 120.400 0.266 0.000 2.164 90 K HA 0.310 4.627 4.320 -0.005 0.000 0.258 90 K C -0.233 176.583 176.600 0.360 0.000 0.951 90 K CA -0.718 55.724 56.287 0.258 0.000 0.844 90 K CB 1.085 33.660 32.500 0.125 0.000 1.099 90 K HN 0.497 nan 8.250 nan 0.000 0.435 91 H N 3.513 122.668 119.070 0.140 0.000 2.929 91 H HA -0.030 4.523 4.556 -0.006 0.000 0.317 91 H C 0.540 175.922 175.328 0.090 0.000 1.031 91 H CA 0.513 56.564 56.048 0.006 0.000 1.466 91 H CB 0.912 30.388 29.762 -0.476 0.000 1.482 91 H HN 0.732 nan 8.280 nan 0.000 0.561 92 N N 4.293 123.033 118.700 0.066 0.000 2.443 92 N HA -0.155 4.582 4.740 -0.005 0.000 0.184 92 N C 0.911 176.488 175.510 0.112 0.000 1.037 92 N CA 1.028 54.138 53.050 0.099 0.000 0.896 92 N CB -0.111 38.393 38.487 0.029 0.000 0.959 92 N HN 0.539 nan 8.380 nan 0.000 0.442 93 R N -1.219 119.386 120.500 0.175 0.000 2.362 93 R HA 0.176 4.513 4.340 -0.005 0.000 0.227 93 R C -0.305 175.971 176.300 -0.040 0.000 0.905 93 R CA -0.586 55.407 56.100 -0.178 0.000 1.067 93 R CB -0.160 29.596 30.300 -0.907 0.000 1.078 93 R HN 0.159 nan 8.270 nan 0.000 0.516 94 F N 2.309 122.294 119.950 0.058 0.000 2.623 94 F HA -0.050 4.476 4.527 -0.001 0.000 0.383 94 F C -0.196 175.665 175.800 0.102 0.000 1.077 94 F CA 0.482 58.549 58.000 0.112 0.000 1.268 94 F CB 0.611 39.667 39.000 0.093 0.000 1.053 94 F HN -0.184 nan 8.300 nan 0.000 0.571 95 T N 7.301 121.366 114.554 -0.815 0.000 2.812 95 T HA 0.250 4.597 4.350 -0.005 0.000 0.282 95 T C 0.820 174.932 174.700 -0.980 0.000 0.990 95 T CA -0.896 60.799 62.100 -0.675 0.000 0.960 95 T CB 1.703 70.425 68.868 -0.244 0.000 0.948 95 T HN 0.609 nan 8.240 nan 0.000 0.438 96 K N 1.643 121.623 120.400 -0.701 0.000 2.209 96 K HA -0.094 4.223 4.320 -0.005 0.000 0.204 96 K C 1.629 178.131 176.600 -0.164 0.000 1.048 96 K CA 1.169 57.252 56.287 -0.340 0.000 0.940 96 K CB 0.276 32.660 32.500 -0.195 0.000 0.729 96 K HN 0.640 nan 8.250 nan 0.000 0.451 97 E N 0.101 120.180 120.200 -0.202 0.000 2.112 97 E HA -0.097 4.251 4.350 -0.005 0.000 0.190 97 E C 1.663 178.141 176.600 -0.204 0.000 0.979 97 E CA 1.606 57.905 56.400 -0.168 0.000 0.814 97 E CB 0.210 29.840 29.700 -0.116 0.000 0.762 97 E HN 0.425 nan 8.360 nan 0.000 0.460 98 T N -4.246 110.200 114.554 -0.179 0.000 3.003 98 T HA 0.064 4.412 4.350 -0.005 0.000 0.261 98 T C 0.598 175.200 174.700 -0.163 0.000 1.003 98 T CA -0.423 61.562 62.100 -0.192 0.000 0.917 98 T CB -0.134 68.698 68.868 -0.060 0.000 1.084 98 T HN 0.285 nan 8.240 nan 0.000 0.522 99 Y N 1.065 121.174 120.300 -0.318 0.000 4.409 99 Y HA -0.220 4.325 4.550 -0.008 0.000 0.228 99 Y C 0.317 176.287 175.900 0.116 0.000 1.108 99 Y CA -0.045 58.008 58.100 -0.078 0.000 1.955 99 Y CB -1.639 36.718 38.460 -0.173 0.000 1.615 99 Y HN 0.369 nan 8.280 nan 0.000 0.665 100 D N -0.121 120.377 120.400 0.163 0.000 2.372 100 D HA 0.173 4.810 4.640 -0.005 0.000 0.243 100 D C 0.349 176.824 176.300 0.292 0.000 1.121 100 D CA 0.375 54.468 54.000 0.154 0.000 0.898 100 D CB 0.179 41.062 40.800 0.138 0.000 1.202 100 D HN 0.122 nan 8.370 nan 0.000 0.428 101 F N 0.092 120.102 119.950 0.099 0.000 3.091 101 F HA -0.235 4.288 4.527 -0.006 0.000 0.288 101 F C 0.473 176.204 175.800 -0.115 0.000 0.907 101 F CA 0.306 58.218 58.000 -0.148 0.000 1.028 101 F CB -1.451 37.366 39.000 -0.305 0.000 1.022 101 F HN 0.320 nan 8.300 nan 0.000 0.665 102 D N 2.183 122.644 120.400 0.102 0.000 2.551 102 D HA 0.452 5.090 4.640 -0.005 0.000 0.223 102 D C -0.013 176.167 176.300 -0.200 0.000 1.144 102 D CA 0.443 54.472 54.000 0.048 0.000 1.025 102 D CB 0.003 40.907 40.800 0.173 0.000 1.085 102 D HN 0.455 nan 8.370 nan 0.000 0.506 103 I N 0.875 121.243 120.570 -0.336 0.000 2.775 103 I HA 0.639 4.806 4.170 -0.005 0.000 0.295 103 I C -1.892 174.089 176.117 -0.226 0.000 1.287 103 I CA -0.581 60.504 61.300 -0.358 0.000 1.029 103 I CB 1.717 39.303 38.000 -0.690 0.000 1.282 103 I HN 0.243 nan 8.210 nan 0.000 0.426 104 A N 5.926 128.738 122.820 -0.013 0.000 2.572 104 A HA 0.815 5.133 4.320 -0.005 0.000 0.295 104 A C -1.987 175.776 177.584 0.298 0.000 1.072 104 A CA -0.505 51.653 52.037 0.201 0.000 0.691 104 A CB 2.043 21.087 19.000 0.075 0.000 1.291 104 A HN 0.406 nan 8.150 nan 0.000 0.404 105 V N 2.017 122.151 119.914 0.365 0.000 2.495 105 V HA 0.488 4.605 4.120 -0.005 0.000 0.298 105 V C -0.554 175.689 176.094 0.247 0.000 1.031 105 V CA -0.362 62.105 62.300 0.279 0.000 0.871 105 V CB 1.470 33.414 31.823 0.201 0.000 0.988 105 V HN 0.723 nan 8.190 nan 0.000 0.432 106 L N 5.116 126.491 121.223 0.253 0.000 2.307 106 L HA 0.646 4.984 4.340 -0.005 0.000 0.284 106 L C 0.111 177.072 176.870 0.153 0.000 1.023 106 L CA -0.509 54.450 54.840 0.198 0.000 0.810 106 L CB 1.450 43.627 42.059 0.197 0.000 1.231 106 L HN 0.553 nan 8.230 nan 0.000 0.423 107 R N 3.673 124.192 120.500 0.032 0.000 2.294 107 R HA 0.594 4.931 4.340 -0.005 0.000 0.319 107 R C -0.977 175.253 176.300 -0.116 0.000 0.984 107 R CA -0.601 55.350 56.100 -0.249 0.000 0.861 107 R CB 0.962 31.100 30.300 -0.270 0.000 1.104 107 R HN 0.603 nan 8.270 nan 0.000 0.451 108 L N 4.339 125.523 121.223 -0.064 0.000 2.421 108 L HA 0.269 4.607 4.340 -0.005 0.000 0.263 108 L C 1.454 178.401 176.870 0.129 0.000 1.122 108 L CA -0.432 54.435 54.840 0.046 0.000 0.804 108 L CB 1.077 43.154 42.059 0.030 0.000 1.150 108 L HN 0.657 nan 8.230 nan 0.000 0.457 109 K N -0.133 120.327 120.400 0.100 0.000 2.103 109 K HA -0.030 4.287 4.320 -0.005 0.000 0.204 109 K C 0.480 177.199 176.600 0.199 0.000 1.052 109 K CA 1.179 57.526 56.287 0.100 0.000 0.945 109 K CB -0.017 32.506 32.500 0.039 0.000 0.722 109 K HN 0.809 nan 8.250 nan 0.000 0.443 110 T N -0.017 114.653 114.554 0.192 0.000 2.887 110 T HA 0.368 4.715 4.350 -0.005 0.000 0.288 110 T C -2.882 171.774 174.700 -0.073 0.000 1.021 110 T CA -2.495 59.686 62.100 0.134 0.000 1.000 110 T CB 2.326 71.235 68.868 0.068 0.000 1.034 110 T HN -0.189 nan 8.240 nan 0.000 0.467 111 P HA 0.354 nan 4.420 nan 0.000 0.275 111 P C -0.311 176.695 177.300 -0.491 0.000 1.228 111 P CA -0.598 61.941 63.100 -0.935 0.000 0.786 111 P CB 0.740 31.777 31.700 -1.106 0.000 0.927 112 I N 1.554 121.747 120.570 -0.628 0.000 2.529 112 I HA 0.060 4.227 4.170 -0.005 0.000 0.284 112 I C 0.890 176.651 176.117 -0.594 0.000 1.082 112 I CA 0.377 61.357 61.300 -0.533 0.000 1.406 112 I CB 0.287 38.022 38.000 -0.441 0.000 1.405 112 I HN 0.205 nan 8.210 nan 0.000 0.548 113 T N 6.960 121.325 114.554 -0.315 0.000 2.728 113 T HA 0.342 4.690 4.350 -0.005 0.000 0.296 113 T C -0.188 174.414 174.700 -0.163 0.000 0.940 113 T CA -0.318 61.606 62.100 -0.294 0.000 1.013 113 T CB -0.051 68.747 68.868 -0.117 0.000 0.912 113 T HN 0.066 nan 8.240 nan 0.000 0.484 114 F N 4.403 124.335 119.950 -0.031 0.000 2.429 114 F HA 0.593 5.117 4.527 -0.005 0.000 0.348 114 F C 1.280 177.070 175.800 -0.017 0.000 1.109 114 F CA -0.952 57.035 58.000 -0.021 0.000 1.232 114 F CB 0.477 39.470 39.000 -0.011 0.000 1.157 114 F HN 0.578 nan 8.300 nan 0.000 0.564 115 R N 1.108 121.719 120.500 0.185 0.000 2.855 115 R HA 0.508 4.845 4.340 -0.005 0.000 0.274 115 R C -1.322 175.001 176.300 0.038 0.000 0.997 115 R CA -1.277 54.873 56.100 0.083 0.000 0.856 115 R CB 0.724 31.056 30.300 0.053 0.000 1.378 115 R HN 0.419 nan 8.270 nan 0.000 0.462 116 M N 2.651 122.256 119.600 0.009 0.000 2.261 116 M HA 0.090 4.567 4.480 -0.005 0.000 0.350 116 M C -0.151 176.127 176.300 -0.036 0.000 1.343 116 M CA 1.229 56.515 55.300 -0.023 0.000 1.003 116 M CB -0.361 32.225 32.600 -0.023 0.000 1.848 116 M HN 0.734 nan 8.290 nan 0.000 0.456 117 N N 1.617 120.267 118.700 -0.084 0.000 2.909 117 N HA -0.145 4.592 4.740 -0.005 0.000 0.242 117 N C -1.279 174.178 175.510 -0.088 0.000 0.975 117 N CA 1.020 54.001 53.050 -0.115 0.000 0.921 117 N CB -1.388 37.052 38.487 -0.078 0.000 1.112 117 N HN 0.482 nan 8.380 nan 0.000 0.581 118 V N -0.008 119.885 119.914 -0.034 0.000 2.498 118 V HA 0.825 4.942 4.120 -0.005 0.000 0.283 118 V C -0.157 175.980 176.094 0.071 0.000 1.015 118 V CA -0.276 62.053 62.300 0.048 0.000 0.867 118 V CB 1.667 33.567 31.823 0.128 0.000 1.025 118 V HN 0.384 nan 8.190 nan 0.000 0.441 119 A N 6.621 129.405 122.820 -0.060 0.000 2.604 119 A HA 1.010 5.328 4.320 -0.005 0.000 0.295 119 A C -3.290 174.190 177.584 -0.173 0.000 1.067 119 A CA -1.345 50.507 52.037 -0.308 0.000 0.683 119 A CB 2.504 21.384 19.000 -0.200 0.000 1.281 119 A HN 0.457 nan 8.150 nan 0.000 0.407 120 P HA 0.522 nan 4.420 nan 0.000 0.279 120 P C -0.184 177.156 177.300 0.067 0.000 1.252 120 P CA -0.020 63.036 63.100 -0.072 0.000 0.811 120 P CB 1.472 33.070 31.700 -0.171 0.000 1.035 121 A N 1.613 124.452 122.820 0.031 0.000 2.286 121 A HA 0.410 4.727 4.320 -0.005 0.000 0.286 121 A C 0.093 177.559 177.584 -0.196 0.000 1.097 121 A CA -0.393 51.469 52.037 -0.292 0.000 0.821 121 A CB -0.062 18.628 19.000 -0.517 0.000 1.076 121 A HN 0.625 nan 8.150 nan 0.000 0.490 122 C N 1.278 120.394 119.300 -0.305 0.000 2.536 122 C HA 0.488 4.945 4.460 -0.005 0.000 0.396 122 C C 0.951 175.970 174.990 0.048 0.000 1.279 122 C CA -0.349 58.553 59.018 -0.193 0.000 2.148 122 C CB -0.838 26.592 27.740 -0.517 0.000 2.584 122 C HN 0.741 nan 8.230 nan 0.000 0.579 123 L N 1.429 122.731 121.223 0.132 0.000 2.657 123 L HA 0.423 4.760 4.340 -0.005 0.000 0.240 123 L C 0.534 177.588 176.870 0.308 0.000 1.151 123 L CA -0.407 54.556 54.840 0.206 0.000 0.831 123 L CB 0.334 42.480 42.059 0.144 0.000 1.539 123 L HN 0.638 nan 8.230 nan 0.000 0.511 124 E N -0.349 119.904 120.200 0.089 0.000 2.191 124 E HA 0.206 4.553 4.350 -0.005 0.000 0.274 124 E C 0.213 176.868 176.600 0.092 0.000 0.948 124 E CA -0.505 55.933 56.400 0.064 0.000 0.802 124 E CB 2.234 31.937 29.700 0.004 0.000 1.137 124 E HN 0.340 nan 8.360 nan 0.000 0.397 125 R N 2.135 122.670 120.500 0.058 0.000 2.080 125 R HA -0.192 4.145 4.340 -0.005 0.000 0.236 125 R C 1.363 177.662 176.300 -0.002 0.000 1.137 125 R CA 2.572 58.689 56.100 0.028 0.000 0.943 125 R CB -0.104 30.207 30.300 0.019 0.000 0.846 125 R HN 0.615 nan 8.270 nan 0.000 0.431 126 D N -0.779 119.628 120.400 0.011 0.000 2.117 126 D HA -0.220 4.417 4.640 -0.005 0.000 0.198 126 D C 1.802 178.086 176.300 -0.027 0.000 0.982 126 D CA 0.926 54.914 54.000 -0.018 0.000 0.828 126 D CB -1.088 39.708 40.800 -0.007 0.000 0.967 126 D HN 0.438 nan 8.370 nan 0.000 0.464 127 W N 1.898 123.090 121.300 -0.180 0.000 2.358 127 W HA 0.057 4.714 4.660 -0.005 0.000 0.303 127 W C 2.547 178.880 176.519 -0.310 0.000 1.208 127 W CA 2.336 59.531 57.345 -0.250 0.000 1.274 127 W CB -0.330 28.965 29.460 -0.276 0.000 1.138 127 W HN 0.067 nan 8.180 nan 0.000 0.515 128 A N 0.350 123.063 122.820 -0.179 0.000 1.883 128 A HA -0.263 4.054 4.320 -0.005 0.000 0.217 128 A C 1.825 179.143 177.584 -0.443 0.000 1.186 128 A CA 2.099 53.906 52.037 -0.384 0.000 0.624 128 A CB -0.931 17.983 19.000 -0.143 0.000 0.822 128 A HN 0.484 nan 8.150 nan 0.000 0.444 129 E N 0.248 120.264 120.200 -0.308 0.000 2.077 129 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 129 E C 1.617 178.000 176.600 -0.362 0.000 0.989 129 E CA 1.283 57.500 56.400 -0.305 0.000 0.800 129 E CB -0.185 29.392 29.700 -0.204 0.000 0.746 129 E HN 0.707 nan 8.360 nan 0.000 0.452 130 S N 0.541 116.018 115.700 -0.372 0.000 2.871 130 S HA 0.080 4.547 4.470 -0.005 0.000 0.254 130 S C 1.031 175.338 174.600 -0.489 0.000 1.088 130 S CA -0.147 57.837 58.200 -0.361 0.000 1.166 130 S CB -0.063 62.976 63.200 -0.268 0.000 0.826 130 S HN 0.161 nan 8.310 nan 0.000 0.471 131 M N 0.081 119.292 119.600 -0.648 0.000 2.801 131 M HA -0.237 4.240 4.480 -0.005 0.000 0.148 131 M C 1.360 177.061 176.300 -0.998 0.000 0.695 131 M CA 2.167 56.877 55.300 -0.984 0.000 0.559 131 M CB -3.271 28.897 32.600 -0.721 0.000 2.057 131 M HN 0.825 nan 8.290 nan 0.000 0.278 132 T N -2.725 111.454 114.554 -0.625 0.000 3.086 132 T HA 0.182 4.530 4.350 -0.005 0.000 0.250 132 T C 0.882 175.402 174.700 -0.300 0.000 1.074 132 T CA -0.054 61.787 62.100 -0.431 0.000 0.988 132 T CB 0.413 69.088 68.868 -0.321 0.000 0.988 132 T HN 0.407 nan 8.240 nan 0.000 0.530 133 Q N 1.372 121.004 119.800 -0.279 0.000 2.471 133 Q HA 0.283 4.620 4.340 -0.005 0.000 0.223 133 Q C 1.120 177.157 176.000 0.062 0.000 1.045 133 Q CA -0.025 55.742 55.803 -0.060 0.000 0.956 133 Q CB 0.920 29.678 28.738 0.033 0.000 1.249 133 Q HN 0.342 nan 8.270 nan 0.000 0.549 134 K N 0.049 120.501 120.400 0.088 0.000 2.057 134 K HA -0.057 4.261 4.320 -0.005 0.000 0.206 134 K C 0.940 177.652 176.600 0.188 0.000 1.050 134 K CA 1.410 57.763 56.287 0.110 0.000 0.935 134 K CB 0.128 32.661 32.500 0.055 0.000 0.715 134 K HN 0.803 nan 8.250 nan 0.000 0.439 135 T N -2.837 111.817 114.554 0.167 0.000 2.841 135 T HA 0.630 4.977 4.350 -0.005 0.000 0.296 135 T C -0.083 174.587 174.700 -0.050 0.000 1.166 135 T CA -0.887 61.228 62.100 0.024 0.000 1.007 135 T CB 2.274 71.138 68.868 -0.007 0.000 1.253 135 T HN 0.126 nan 8.240 nan 0.000 0.511 136 G N -0.380 108.240 108.800 -0.299 0.000 3.105 136 G HA2 0.765 4.722 3.960 -0.005 0.000 0.277 136 G HA3 0.765 4.722 3.960 -0.005 0.000 0.277 136 G C -1.538 173.130 174.900 -0.386 0.000 1.375 136 G CA -1.156 43.696 45.100 -0.413 0.000 0.962 136 G HN 0.896 nan 8.290 nan 0.000 0.541 137 I N 0.127 120.438 120.570 -0.432 0.000 2.499 137 I HA 0.424 4.591 4.170 -0.005 0.000 0.288 137 I C -0.570 175.427 176.117 -0.200 0.000 1.048 137 I CA -0.978 60.208 61.300 -0.190 0.000 1.062 137 I CB 2.163 40.173 38.000 0.017 0.000 1.238 137 I HN 0.306 nan 8.210 nan 0.000 0.426 138 V N 5.960 125.830 119.914 -0.073 0.000 2.630 138 V HA 0.822 4.939 4.120 -0.005 0.000 0.305 138 V C -0.245 175.887 176.094 0.063 0.000 1.046 138 V CA 0.062 62.403 62.300 0.068 0.000 0.934 138 V CB 2.039 33.993 31.823 0.220 0.000 1.003 138 V HN 0.899 nan 8.190 nan 0.000 0.451 139 S N 3.741 119.489 115.700 0.080 0.000 2.588 139 S HA 1.028 5.495 4.470 -0.005 0.000 0.275 139 S C -0.398 174.195 174.600 -0.011 0.000 1.130 139 S CA -0.134 58.069 58.200 0.004 0.000 0.855 139 S CB 1.768 64.960 63.200 -0.012 0.000 1.116 139 S HN 1.957 nan 8.310 nan 0.000 0.472 140 G N -0.252 108.478 108.800 -0.117 0.000 2.322 140 G HA2 0.462 4.419 3.960 -0.005 0.000 0.295 140 G HA3 0.462 4.419 3.960 -0.005 0.000 0.295 140 G C -1.335 173.421 174.900 -0.239 0.000 1.369 140 G CA -0.817 44.222 45.100 -0.101 0.000 0.821 140 G HN 0.553 nan 8.290 nan 0.000 0.536 141 F N 1.585 121.527 119.950 -0.013 0.000 2.639 141 F HA 0.404 4.928 4.527 -0.005 0.000 0.300 141 F C 1.790 177.586 175.800 -0.008 0.000 1.109 141 F CA 0.191 58.182 58.000 -0.015 0.000 1.335 141 F CB 0.725 39.714 39.000 -0.019 0.000 1.014 141 F HN 0.642 nan 8.300 nan 0.000 0.537 142 G N 0.434 109.307 108.800 0.120 0.000 2.683 142 G HA2 0.197 4.155 3.960 -0.005 0.000 0.260 142 G HA3 0.197 4.155 3.960 -0.005 0.000 0.260 142 G C 0.150 175.082 174.900 0.054 0.000 1.238 142 G CA -0.743 44.408 45.100 0.086 0.000 0.934 142 G HN 0.171 nan 8.290 nan 0.000 0.534 143 R N -1.142 119.385 120.500 0.046 0.000 2.698 143 R HA 0.123 4.461 4.340 -0.005 0.000 0.266 143 R C 1.479 177.753 176.300 -0.044 0.000 1.026 143 R CA 0.809 56.921 56.100 0.021 0.000 1.102 143 R CB 0.266 30.592 30.300 0.043 0.000 0.978 143 R HN 0.657 nan 8.270 nan 0.000 0.436 144 T N -1.781 112.695 114.554 -0.130 0.000 3.086 144 T HA 0.112 4.459 4.350 -0.005 0.000 0.250 144 T C 0.454 174.763 174.700 -0.651 0.000 1.074 144 T CA 0.146 62.042 62.100 -0.341 0.000 0.988 144 T CB 0.056 68.698 68.868 -0.377 0.000 0.988 144 T HN 0.536 nan 8.240 nan 0.000 0.530 148 K N 0.874 121.331 120.400 0.095 0.000 2.316 148 K HA 0.647 4.964 4.320 -0.005 0.000 0.267 148 K C -0.400 176.264 176.600 0.106 0.000 1.025 148 K CA 0.024 56.357 56.287 0.077 0.000 0.896 148 K CB 1.818 34.347 32.500 0.047 0.000 1.124 148 K HN 0.238 nan 8.250 nan 0.000 0.451 149 G N 1.743 110.602 108.800 0.098 0.000 2.349 149 G HA2 0.184 4.141 3.960 -0.005 0.000 0.294 149 G HA3 0.184 4.141 3.960 -0.005 0.000 0.294 149 G C -1.532 173.419 174.900 0.084 0.000 1.380 149 G CA -1.125 44.042 45.100 0.111 0.000 0.811 149 G HN 0.585 nan 8.290 nan 0.000 0.519 150 R N -0.075 120.473 120.500 0.081 0.000 2.543 150 R HA 0.604 4.941 4.340 -0.005 0.000 0.268 150 R C -0.338 176.004 176.300 0.070 0.000 1.067 150 R CA -0.772 55.370 56.100 0.069 0.000 1.142 150 R CB 0.659 30.997 30.300 0.062 0.000 1.110 150 R HN 0.369 nan 8.270 nan 0.000 0.549 151 Q N 0.915 120.759 119.800 0.073 0.000 2.428 151 Q HA 0.003 4.340 4.340 -0.005 0.000 0.276 151 Q C -0.073 175.982 176.000 0.093 0.000 1.059 151 Q CA 0.297 56.152 55.803 0.087 0.000 0.923 151 Q CB 0.951 29.743 28.738 0.090 0.000 1.283 151 Q HN 0.664 nan 8.270 nan 0.000 0.447 152 S N 0.262 116.033 115.700 0.117 0.000 2.565 152 S HA 0.106 4.573 4.470 -0.005 0.000 0.276 152 S C 1.112 175.831 174.600 0.200 0.000 1.326 152 S CA -0.003 58.268 58.200 0.118 0.000 1.045 152 S CB 0.501 63.742 63.200 0.068 0.000 0.918 152 S HN 0.653 nan 8.310 nan 0.000 0.505 153 T N 2.408 117.052 114.554 0.149 0.000 3.081 153 T HA 0.261 4.608 4.350 -0.005 0.000 0.255 153 T C 0.591 175.443 174.700 0.254 0.000 1.113 153 T CA 0.050 62.250 62.100 0.166 0.000 1.082 153 T CB 0.006 68.926 68.868 0.086 0.000 0.939 153 T HN 0.404 nan 8.240 nan 0.000 0.506 154 R N 0.932 121.542 120.500 0.184 0.000 2.589 154 R HA 0.542 4.879 4.340 -0.005 0.000 0.293 154 R C -0.893 175.318 176.300 -0.148 0.000 0.963 154 R CA -1.163 54.991 56.100 0.089 0.000 0.905 154 R CB 1.694 31.999 30.300 0.009 0.000 1.144 154 R HN 0.225 nan 8.270 nan 0.000 0.459 155 L N 2.479 123.453 121.223 -0.416 0.000 2.367 155 L HA 0.228 4.565 4.340 -0.005 0.000 0.275 155 L C -0.284 176.335 176.870 -0.418 0.000 1.129 155 L CA 0.756 55.067 54.840 -0.882 0.000 0.839 155 L CB 0.260 41.811 42.059 -0.847 0.000 1.133 155 L HN 0.413 nan 8.230 nan 0.000 0.453 156 K N 5.755 125.937 120.400 -0.363 0.000 2.281 156 K HA 0.755 5.072 4.320 -0.005 0.000 0.242 156 K C -0.872 175.633 176.600 -0.159 0.000 0.971 156 K CA -0.816 55.350 56.287 -0.201 0.000 0.834 156 K CB 2.112 34.526 32.500 -0.143 0.000 1.181 156 K HN 0.736 nan 8.250 nan 0.000 0.435 157 M N 0.300 119.839 119.600 -0.101 0.000 2.631 157 M HA 0.682 5.159 4.480 -0.005 0.000 0.288 157 M C -1.695 174.586 176.300 -0.033 0.000 1.260 157 M CA -1.191 54.074 55.300 -0.059 0.000 0.842 157 M CB 1.876 34.443 32.600 -0.054 0.000 1.743 157 M HN 0.423 nan 8.290 nan 0.000 0.461 158 L N 0.806 122.022 121.223 -0.012 0.000 2.526 158 L HA 0.534 4.871 4.340 -0.005 0.000 0.263 158 L C -1.314 175.551 176.870 -0.008 0.000 0.943 158 L CA -0.061 54.777 54.840 -0.003 0.000 0.859 158 L CB 2.427 44.493 42.059 0.010 0.000 1.313 158 L HN 0.964 nan 8.230 nan 0.000 0.406 159 E N 3.376 123.573 120.200 -0.006 0.000 2.290 159 E HA 0.541 4.889 4.350 -0.005 0.000 0.277 159 E C -1.131 175.456 176.600 -0.022 0.000 1.035 159 E CA -0.524 55.864 56.400 -0.020 0.000 0.873 159 E CB 0.970 30.671 29.700 0.000 0.000 1.029 159 E HN 0.542 nan 8.360 nan 0.000 0.419 160 V N 2.561 122.436 119.914 -0.064 0.000 2.483 160 V HA 0.541 4.658 4.120 -0.005 0.000 0.297 160 V C -2.625 173.421 176.094 -0.081 0.000 1.027 160 V CA -2.841 59.436 62.300 -0.038 0.000 0.855 160 V CB 1.209 33.026 31.823 -0.010 0.000 0.995 160 V HN 0.597 nan 8.190 nan 0.000 0.424 161 P HA 0.236 nan 4.420 nan 0.000 0.268 161 P C -0.859 176.430 177.300 -0.018 0.000 1.205 161 P CA 0.193 63.294 63.100 0.003 0.000 0.771 161 P CB 0.117 31.847 31.700 0.050 0.000 0.858 162 Y N 1.079 121.389 120.300 0.017 0.000 2.497 162 Y HA 0.135 4.682 4.550 -0.005 0.000 0.334 162 Y C 0.870 176.737 175.900 -0.056 0.000 1.199 162 Y CA 0.567 58.663 58.100 -0.008 0.000 1.425 162 Y CB 0.282 38.698 38.460 -0.074 0.000 1.291 162 Y HN 0.073 nan 8.280 nan 0.000 0.562 163 V N 3.741 123.697 119.914 0.070 0.000 2.435 163 V HA 0.093 4.210 4.120 -0.005 0.000 0.290 163 V C -0.276 175.765 176.094 -0.088 0.000 1.030 163 V CA -1.314 60.900 62.300 -0.143 0.000 0.881 163 V CB 1.614 33.134 31.823 -0.506 0.000 0.983 163 V HN 0.743 nan 8.190 nan 0.000 0.445 164 D N 3.575 123.915 120.400 -0.100 0.000 2.571 164 D HA -0.024 4.613 4.640 -0.005 0.000 0.231 164 D C 1.421 177.681 176.300 -0.067 0.000 1.133 164 D CA 0.404 54.363 54.000 -0.069 0.000 0.862 164 D CB 0.737 41.503 40.800 -0.057 0.000 1.179 164 D HN 0.451 nan 8.370 nan 0.000 0.474 165 R N 2.777 123.253 120.500 -0.040 0.000 2.091 165 R HA -0.184 4.154 4.340 -0.005 0.000 0.238 165 R C 1.717 178.010 176.300 -0.011 0.000 1.136 165 R CA 1.099 57.188 56.100 -0.018 0.000 0.959 165 R CB -0.424 29.868 30.300 -0.012 0.000 0.856 165 R HN 0.554 nan 8.270 nan 0.000 0.437 166 N N 0.623 119.315 118.700 -0.012 0.000 2.106 166 N HA -0.095 4.642 4.740 -0.005 0.000 0.188 166 N C 1.549 177.066 175.510 0.012 0.000 1.029 166 N CA 1.576 54.627 53.050 0.002 0.000 0.848 166 N CB -0.111 38.376 38.487 -0.000 0.000 1.007 166 N HN 0.001 nan 8.380 nan 0.000 0.423 167 S N -0.129 115.570 115.700 -0.002 0.000 2.387 167 S HA -0.171 4.296 4.470 -0.005 0.000 0.230 167 S C 2.298 176.920 174.600 0.037 0.000 1.035 167 S CA 1.179 59.390 58.200 0.018 0.000 1.014 167 S CB -0.790 62.399 63.200 -0.019 0.000 0.836 167 S HN 0.582 nan 8.310 nan 0.000 0.466 168 c N 2.106 120.686 118.600 -0.034 0.000 2.453 168 c HA -0.017 4.551 4.570 -0.005 0.000 0.277 168 c C 2.504 176.649 174.090 0.091 0.000 1.262 168 c CA 0.839 57.168 56.329 0.000 0.000 1.718 168 c CB -1.093 41.380 42.510 -0.061 0.000 2.031 168 c HN 0.551 nan 8.230 nan 0.000 0.480 169 K N 0.368 120.810 120.400 0.068 0.000 2.103 169 K HA -0.110 4.207 4.320 -0.005 0.000 0.207 169 K C 1.849 178.502 176.600 0.089 0.000 1.048 169 K CA 1.372 57.710 56.287 0.086 0.000 0.930 169 K CB -0.307 32.230 32.500 0.063 0.000 0.716 169 K HN 0.527 nan 8.250 nan 0.000 0.444 170 L N 1.053 122.323 121.223 0.079 0.000 2.131 170 L HA -0.160 4.177 4.340 -0.005 0.000 0.210 170 L C 2.467 179.393 176.870 0.094 0.000 1.092 170 L CA 1.283 56.167 54.840 0.074 0.000 0.759 170 L CB -0.459 41.639 42.059 0.064 0.000 0.903 170 L HN 0.280 nan 8.230 nan 0.000 0.435 171 S N -2.567 113.218 115.700 0.143 0.000 2.496 171 S HA -0.009 4.458 4.470 -0.005 0.000 0.224 171 S C 1.049 175.735 174.600 0.142 0.000 0.996 171 S CA -0.143 58.151 58.200 0.157 0.000 0.927 171 S CB 0.056 63.428 63.200 0.286 0.000 0.774 171 S HN 0.219 nan 8.310 nan 0.000 0.524 172 S N 0.614 116.410 115.700 0.160 0.000 2.508 172 S HA 0.491 4.958 4.470 -0.005 0.000 0.284 172 S C 0.676 175.366 174.600 0.150 0.000 1.192 172 S CA -0.700 57.627 58.200 0.212 0.000 1.070 172 S CB 1.262 64.631 63.200 0.281 0.000 1.004 172 S HN 0.336 nan 8.310 nan 0.000 0.493 173 S N 3.464 119.245 115.700 0.136 0.000 2.562 173 S HA 0.265 4.732 4.470 -0.005 0.000 0.221 173 S C -0.460 173.895 174.600 -0.410 0.000 0.975 173 S CA 0.273 58.375 58.200 -0.164 0.000 0.918 173 S CB -0.214 62.799 63.200 -0.312 0.000 0.772 173 S HN 0.642 nan 8.310 nan 0.000 0.531 174 F N 0.036 120.046 119.950 0.099 0.000 2.593 174 F HA 0.508 5.029 4.527 -0.009 0.000 0.320 174 F C -0.055 175.818 175.800 0.122 0.000 1.060 174 F CA -1.566 56.453 58.000 0.031 0.000 0.940 174 F CB 0.801 39.708 39.000 -0.155 0.000 1.268 174 F HN -0.124 nan 8.300 nan 0.000 0.475 175 I N 3.746 124.464 120.570 0.247 0.000 2.618 175 I HA 0.137 4.305 4.170 -0.005 0.000 0.284 175 I C -0.733 175.549 176.117 0.276 0.000 1.146 175 I CA -0.134 61.282 61.300 0.194 0.000 1.425 175 I CB 0.168 38.235 38.000 0.112 0.000 1.383 175 I HN 0.252 nan 8.210 nan 0.000 0.562 176 I N 7.747 128.456 120.570 0.231 0.000 2.291 176 I HA 0.151 4.318 4.170 -0.005 0.000 0.290 176 I C 0.850 177.046 176.117 0.133 0.000 1.050 176 I CA -0.243 61.187 61.300 0.216 0.000 1.245 176 I CB 0.325 38.416 38.000 0.153 0.000 1.405 176 I HN 0.589 nan 8.210 nan 0.000 0.478 177 T N 2.533 117.161 114.554 0.123 0.000 2.788 177 T HA 0.193 4.540 4.350 -0.005 0.000 0.280 177 T C 0.871 175.583 174.700 0.021 0.000 0.984 177 T CA -0.411 61.720 62.100 0.051 0.000 0.972 177 T CB 1.136 70.010 68.868 0.009 0.000 1.039 177 T HN 0.564 nan 8.240 nan 0.000 0.530 178 Q N 0.076 119.861 119.800 -0.024 0.000 2.488 178 Q HA 0.012 4.349 4.340 -0.005 0.000 0.211 178 Q C 1.129 177.083 176.000 -0.077 0.000 0.967 178 Q CA 0.359 56.137 55.803 -0.042 0.000 0.926 178 Q CB -0.088 28.614 28.738 -0.060 0.000 0.992 178 Q HN 0.531 nan 8.270 nan 0.000 0.506 179 N N -0.160 118.473 118.700 -0.110 0.000 2.383 179 N HA 0.111 4.848 4.740 -0.005 0.000 0.192 179 N C -0.134 175.422 175.510 0.077 0.000 1.141 179 N CA 0.563 53.551 53.050 -0.104 0.000 0.851 179 N CB 0.419 38.758 38.487 -0.246 0.000 0.976 179 N HN 0.245 nan 8.380 nan 0.000 0.465 180 M N -0.116 119.537 119.600 0.088 0.000 2.619 180 M HA 0.469 4.946 4.480 -0.005 0.000 0.297 180 M C -1.098 175.299 176.300 0.163 0.000 1.229 180 M CA -1.067 54.292 55.300 0.099 0.000 0.860 180 M CB 2.595 35.245 32.600 0.084 0.000 1.741 180 M HN -0.062 nan 8.290 nan 0.000 0.462 181 F N -1.042 118.919 119.950 0.018 0.000 2.643 181 F HA 0.888 5.413 4.527 -0.004 0.000 0.314 181 F C -1.636 174.169 175.800 0.008 0.000 1.096 181 F CA -1.269 56.729 58.000 -0.003 0.000 0.953 181 F CB 0.947 39.943 39.000 -0.007 0.000 1.345 181 F HN 0.547 nan 8.300 nan 0.000 0.468 182 c N 2.006 120.691 118.600 0.143 0.000 2.435 182 c HA 1.002 5.569 4.570 -0.005 0.000 0.333 182 c C 0.031 174.185 174.090 0.107 0.000 1.202 182 c CA -0.252 56.089 56.329 0.019 0.000 1.830 182 c CB 0.484 42.946 42.510 -0.081 0.000 2.326 182 c HN 1.129 nan 8.230 nan 0.000 0.507 183 A N 1.671 124.555 122.820 0.106 0.000 2.572 183 A HA 1.014 5.331 4.320 -0.005 0.000 0.295 183 A C -0.127 177.576 177.584 0.198 0.000 1.072 183 A CA 0.373 52.450 52.037 0.068 0.000 0.691 183 A CB 1.336 20.261 19.000 -0.126 0.000 1.291 183 A HN 2.267 nan 8.150 nan 0.000 0.404 184 G N -0.341 108.565 108.800 0.176 0.000 2.240 184 G HA2 0.399 4.356 3.960 -0.005 0.000 0.199 184 G HA3 0.399 4.356 3.960 -0.005 0.000 0.199 184 G C 1.062 176.131 174.900 0.283 0.000 1.342 184 G CA 0.881 46.123 45.100 0.237 0.000 1.145 184 G HN 2.265 nan 8.290 nan 0.000 0.477 185 T N -0.687 113.845 114.554 -0.037 0.000 2.908 185 T HA -0.374 3.973 4.350 -0.005 0.000 0.242 185 T C 1.300 175.994 174.700 -0.011 0.000 1.094 185 T CA 2.570 64.655 62.100 -0.025 0.000 1.140 185 T CB -0.713 68.152 68.868 -0.005 0.000 0.807 185 T HN 0.813 nan 8.240 nan 0.000 0.500 186 K N 2.035 122.438 120.400 0.006 0.000 2.489 186 K HA -0.018 4.300 4.320 -0.005 0.000 0.278 186 K C 0.255 176.861 176.600 0.010 0.000 1.000 186 K CA 0.100 56.395 56.287 0.014 0.000 1.012 186 K CB 0.280 32.795 32.500 0.025 0.000 0.903 186 K HN 0.347 nan 8.250 nan 0.000 0.485 187 Q N 4.062 123.870 119.800 0.014 0.000 3.150 187 Q HA 0.113 4.450 4.340 -0.005 0.000 0.297 187 Q C -1.009 175.004 176.000 0.023 0.000 1.382 187 Q CA 0.355 56.168 55.803 0.017 0.000 1.059 187 Q CB 0.312 29.065 28.738 0.025 0.000 1.559 187 Q HN 0.522 nan 8.270 nan 0.000 0.548 188 E N 1.004 121.217 120.200 0.021 0.000 2.290 188 E HA 0.463 4.810 4.350 -0.005 0.000 0.274 188 E C -1.352 175.267 176.600 0.032 0.000 0.889 188 E CA -0.459 55.954 56.400 0.023 0.000 0.760 188 E CB 1.821 31.536 29.700 0.025 0.000 1.206 188 E HN 0.105 nan 8.360 nan 0.000 0.419 189 D N 0.529 120.947 120.400 0.030 0.000 2.710 189 D HA 0.463 5.100 4.640 -0.005 0.000 0.276 189 D C -1.346 174.976 176.300 0.037 0.000 1.267 189 D CA -0.358 53.669 54.000 0.044 0.000 0.772 189 D CB 1.591 42.407 40.800 0.026 0.000 1.299 189 D HN 0.442 nan 8.370 nan 0.000 0.421 190 A N -0.054 122.796 122.820 0.049 0.000 2.310 190 A HA 0.661 4.978 4.320 -0.005 0.000 0.260 190 A C 0.177 177.764 177.584 0.005 0.000 1.112 190 A CA -0.007 52.047 52.037 0.028 0.000 0.804 190 A CB 0.418 19.427 19.000 0.016 0.000 1.081 190 A HN 0.681 nan 8.150 nan 0.000 0.499 191 c N -1.735 116.872 118.600 0.012 0.000 3.276 191 c HA 0.514 5.081 4.570 -0.005 0.000 0.370 191 c C -0.340 173.778 174.090 0.045 0.000 1.624 191 c CA -0.490 55.852 56.329 0.022 0.000 1.179 191 c CB 0.738 43.259 42.510 0.019 0.000 1.909 191 c HN 1.057 nan 8.230 nan 0.000 0.434 192 Q N 0.416 120.251 119.800 0.060 0.000 2.315 192 Q HA 0.397 4.734 4.340 -0.005 0.000 0.289 192 Q C 1.080 177.136 176.000 0.093 0.000 1.044 192 Q CA 1.842 57.697 55.803 0.087 0.000 0.920 192 Q CB 0.334 29.123 28.738 0.085 0.000 1.214 192 Q HN 1.672 nan 8.270 nan 0.000 0.392 193 G N 3.691 112.560 108.800 0.114 0.000 2.258 193 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.233 193 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.233 193 G C 0.427 175.375 174.900 0.080 0.000 1.006 193 G CA 0.251 45.414 45.100 0.105 0.000 0.620 193 G HN 0.747 nan 8.290 nan 0.000 0.511 194 D N 1.067 121.511 120.400 0.074 0.000 2.289 194 D HA 0.171 4.809 4.640 -0.005 0.000 0.207 194 D C 1.477 177.806 176.300 0.048 0.000 0.966 194 D CA 0.815 54.851 54.000 0.059 0.000 0.868 194 D CB -0.029 40.799 40.800 0.046 0.000 0.943 194 D HN 0.370 nan 8.370 nan 0.000 0.514 195 S N -0.541 115.200 115.700 0.069 0.000 2.573 195 S HA 0.238 4.705 4.470 -0.005 0.000 0.297 195 S C 1.555 176.130 174.600 -0.042 0.000 1.280 195 S CA 0.946 59.191 58.200 0.075 0.000 1.061 195 S CB 0.736 64.074 63.200 0.231 0.000 0.812 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.067 110.835 108.800 -0.053 0.000 2.225 196 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.254 196 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.254 196 G C 0.435 175.337 174.900 0.003 0.000 0.988 196 G CA 0.063 45.112 45.100 -0.086 0.000 0.625 196 G HN 1.128 nan 8.290 nan 0.000 0.527 197 G N 0.305 109.132 108.800 0.046 0.000 2.621 197 G HA2 0.602 4.559 3.960 -0.005 0.000 0.271 197 G HA3 0.602 4.559 3.960 -0.005 0.000 0.271 197 G C -2.387 172.612 174.900 0.165 0.000 1.236 197 G CA -0.614 44.547 45.100 0.101 0.000 0.958 197 G HN 0.259 nan 8.290 nan 0.000 0.512 198 P HA 0.152 nan 4.420 nan 0.000 0.280 198 P C -0.728 176.730 177.300 0.262 0.000 1.244 198 P CA -0.023 63.212 63.100 0.226 0.000 0.784 198 P CB 0.846 32.705 31.700 0.265 0.000 0.913 199 H N 3.418 122.591 119.070 0.172 0.000 2.587 199 H HA 0.459 5.013 4.556 -0.004 0.000 0.325 199 H C -1.155 174.226 175.328 0.089 0.000 1.012 199 H CA -0.713 55.401 56.048 0.111 0.000 1.213 199 H CB 0.996 30.788 29.762 0.050 0.000 1.431 199 H HN 0.187 nan 8.280 nan 0.000 0.492 200 V N 2.785 122.650 119.914 -0.082 0.000 2.864 200 V HA 0.692 4.809 4.120 -0.005 0.000 0.314 200 V C -0.314 175.771 176.094 -0.015 0.000 1.073 200 V CA -0.717 61.581 62.300 -0.004 0.000 0.956 200 V CB 1.898 33.650 31.823 -0.119 0.000 1.023 200 V HN 0.735 nan 8.190 nan 0.000 0.435 201 T N 3.061 117.682 114.554 0.113 0.000 2.848 201 T HA 0.525 4.872 4.350 -0.005 0.000 0.285 201 T C -0.413 174.343 174.700 0.094 0.000 0.995 201 T CA -0.471 61.698 62.100 0.115 0.000 0.970 201 T CB 1.474 70.456 68.868 0.189 0.000 0.976 201 T HN 0.950 nan 8.240 nan 0.000 0.441 202 R N 2.562 123.025 120.500 -0.061 0.000 2.357 202 R HA 0.569 4.906 4.340 -0.005 0.000 0.296 202 R C -1.474 174.840 176.300 0.023 0.000 1.052 202 R CA -0.467 55.437 56.100 -0.327 0.000 0.988 202 R CB 0.475 30.413 30.300 -0.604 0.000 1.025 202 R HN 0.579 nan 8.270 nan 0.000 0.469 203 F N 4.293 124.243 119.950 -0.001 0.000 2.579 203 F HA 0.270 4.794 4.527 -0.005 0.000 0.325 203 F C -0.575 175.293 175.800 0.113 0.000 1.162 203 F CA -0.701 57.358 58.000 0.098 0.000 0.946 203 F CB 1.202 40.330 39.000 0.214 0.000 1.211 203 F HN 0.696 nan 8.300 nan 0.000 0.447 204 K N 5.801 125.863 120.400 -0.562 0.000 3.490 204 K HA -0.256 4.061 4.320 -0.005 0.000 0.273 204 K C -0.383 176.148 176.600 -0.116 0.000 0.916 204 K CA 1.185 57.265 56.287 -0.345 0.000 0.718 204 K CB -1.064 31.229 32.500 -0.346 0.000 1.477 204 K HN 0.869 nan 8.250 nan 0.000 0.452 205 D N -1.805 118.518 120.400 -0.130 0.000 3.059 205 D HA -0.141 4.496 4.640 -0.005 0.000 0.220 205 D C -0.464 175.830 176.300 -0.010 0.000 1.169 205 D CA 1.925 55.889 54.000 -0.058 0.000 0.902 205 D CB -0.961 39.849 40.800 0.016 0.000 1.116 205 D HN 0.468 nan 8.370 nan 0.000 0.417 206 T N 0.283 114.798 114.554 -0.065 0.000 2.824 206 T HA 0.478 4.825 4.350 -0.005 0.000 0.282 206 T C -0.380 174.175 174.700 -0.242 0.000 0.993 206 T CA -0.474 61.587 62.100 -0.065 0.000 0.967 206 T CB 1.298 70.135 68.868 -0.051 0.000 0.960 206 T HN -0.113 nan 8.240 nan 0.000 0.441 207 Y N 1.974 122.086 120.300 -0.312 0.000 2.335 207 Y HA 0.585 5.132 4.550 -0.005 0.000 0.339 207 Y C -0.377 175.148 175.900 -0.625 0.000 0.987 207 Y CA -1.083 56.790 58.100 -0.379 0.000 1.140 207 Y CB 0.721 38.809 38.460 -0.619 0.000 1.173 207 Y HN 0.542 nan 8.280 nan 0.000 0.486 208 F N 1.747 121.661 119.950 -0.060 0.000 2.469 208 F HA 0.513 5.037 4.527 -0.005 0.000 0.332 208 F C -0.298 175.474 175.800 -0.047 0.000 1.103 208 F CA -1.346 56.637 58.000 -0.028 0.000 0.979 208 F CB 1.278 40.332 39.000 0.091 0.000 1.137 208 F HN 0.059 nan 8.300 nan 0.000 0.463 209 V N 2.090 122.074 119.914 0.116 0.000 2.521 209 V HA 0.135 4.253 4.120 -0.005 0.000 0.286 209 V C 0.634 176.854 176.094 0.210 0.000 1.034 209 V CA 0.474 62.842 62.300 0.115 0.000 1.045 209 V CB 0.524 32.412 31.823 0.108 0.000 0.974 209 V HN 1.045 nan 8.190 nan 0.000 0.480 210 T N 0.444 115.159 114.554 0.268 0.000 2.954 210 T HA 0.456 4.803 4.350 -0.005 0.000 0.252 210 T C 0.631 175.536 174.700 0.341 0.000 0.983 210 T CA 0.437 62.698 62.100 0.267 0.000 0.941 210 T CB 0.781 69.812 68.868 0.272 0.000 1.141 210 T HN 0.992 nan 8.240 nan 0.000 0.500 211 G N 0.502 109.552 108.800 0.418 0.000 2.684 211 G HA2 0.682 4.639 3.960 -0.005 0.000 0.290 211 G HA3 0.682 4.639 3.960 -0.005 0.000 0.290 211 G C -1.985 173.122 174.900 0.344 0.000 1.425 211 G CA -0.997 44.353 45.100 0.417 0.000 0.822 211 G HN 0.322 nan 8.290 nan 0.000 0.482 212 I N 0.565 121.301 120.570 0.278 0.000 2.465 212 I HA 0.302 4.469 4.170 -0.005 0.000 0.291 212 I C 0.065 176.283 176.117 0.168 0.000 1.014 212 I CA -1.103 60.320 61.300 0.205 0.000 1.093 212 I CB 2.293 40.359 38.000 0.109 0.000 1.267 212 I HN 0.146 nan 8.210 nan 0.000 0.431 213 V N 4.938 124.932 119.914 0.135 0.000 2.540 213 V HA -0.014 4.103 4.120 -0.005 0.000 0.297 213 V C 0.830 176.874 176.094 -0.084 0.000 1.024 213 V CA 0.750 62.980 62.300 -0.117 0.000 1.105 213 V CB 0.925 32.733 31.823 -0.025 0.000 0.938 213 V HN 0.984 nan 8.190 nan 0.000 0.482 214 S N 4.819 120.398 115.700 -0.202 0.000 3.249 214 S HA 0.339 4.806 4.470 -0.005 0.000 0.237 214 S C -0.089 174.695 174.600 0.306 0.000 1.007 214 S CA 0.014 58.295 58.200 0.135 0.000 0.811 214 S CB 0.534 63.822 63.200 0.146 0.000 0.832 214 S HN 0.881 nan 8.310 nan 0.000 0.573 215 W N -0.126 121.117 121.300 -0.095 0.000 2.937 215 W HA 0.633 5.295 4.660 0.004 0.000 0.360 215 W C -0.725 175.686 176.519 -0.180 0.000 1.215 215 W CA -0.611 56.658 57.345 -0.127 0.000 1.183 215 W CB 0.394 29.745 29.460 -0.181 0.000 1.458 215 W HN 0.516 nan 8.180 nan 0.000 0.574 216 G N 0.403 109.288 108.800 0.143 0.000 2.632 216 G HA2 0.442 4.400 3.960 -0.005 0.000 0.292 216 G HA3 0.442 4.400 3.960 -0.005 0.000 0.292 216 G C -1.741 173.248 174.900 0.149 0.000 1.465 216 G CA -0.863 44.240 45.100 0.006 0.000 0.824 216 G HN 0.482 nan 8.290 nan 0.000 0.509 220 c N 0.019 118.634 118.600 0.025 0.000 2.431 220 c HA 0.758 5.325 4.570 -0.005 0.000 0.321 220 c C 1.039 175.138 174.090 0.015 0.000 1.202 220 c CA 0.572 56.911 56.329 0.018 0.000 1.398 220 c CB 0.147 42.672 42.510 0.026 0.000 2.047 220 c HN 2.484 nan 8.230 nan 0.000 0.465 221 A N 2.655 125.476 122.820 0.003 0.000 2.822 221 A HA -0.208 4.109 4.320 -0.005 0.000 0.287 221 A C 1.020 178.595 177.584 -0.015 0.000 1.479 221 A CA 1.454 53.489 52.037 -0.003 0.000 0.779 221 A CB -1.488 17.521 19.000 0.015 0.000 1.022 221 A HN 0.949 nan 8.150 nan 0.000 0.532 222 R N -0.733 119.751 120.500 -0.026 0.000 0.725 222 R HA 0.421 4.758 4.340 -0.005 0.000 0.054 222 R C 1.997 178.255 176.300 -0.071 0.000 0.611 222 R CA 0.133 56.214 56.100 -0.031 0.000 2.152 222 R CB -0.621 29.671 30.300 -0.013 0.000 0.594 222 R HN 1.377 nan 8.270 nan 0.000 0.790 223 G N 1.549 110.248 108.800 -0.168 0.000 2.357 223 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.312 223 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.312 223 G C -0.129 174.615 174.900 -0.260 0.000 0.999 223 G CA 1.315 46.305 45.100 -0.184 0.000 0.715 223 G HN 0.167 nan 8.290 nan 0.000 0.526 224 K N -1.045 119.150 120.400 -0.342 0.000 2.375 224 K HA 0.633 4.950 4.320 -0.005 0.000 0.249 224 K C -0.902 175.431 176.600 -0.444 0.000 0.942 224 K CA -0.789 55.336 56.287 -0.271 0.000 0.806 224 K CB 1.767 34.220 32.500 -0.078 0.000 1.227 224 K HN 0.130 nan 8.250 nan 0.000 0.430 225 Y N -1.013 119.277 120.300 -0.018 0.000 2.621 225 Y HA 0.518 5.065 4.550 -0.005 0.000 0.334 225 Y C 1.097 176.936 175.900 -0.101 0.000 1.074 225 Y CA -0.930 57.153 58.100 -0.029 0.000 1.149 225 Y CB 1.392 39.844 38.460 -0.013 0.000 1.302 225 Y HN 0.690 nan 8.280 nan 0.000 0.501 226 G N 1.335 110.202 108.800 0.113 0.000 2.415 226 G HA2 0.509 4.467 3.960 -0.005 0.000 0.269 226 G HA3 0.509 4.467 3.960 -0.005 0.000 0.269 226 G C -0.962 173.770 174.900 -0.280 0.000 1.209 226 G CA -0.410 44.619 45.100 -0.118 0.000 0.835 226 G HN 0.330 nan 8.290 nan 0.000 0.534 227 I N 1.400 121.529 120.570 -0.735 0.000 2.354 227 I HA 0.376 4.543 4.170 -0.005 0.000 0.292 227 I C -0.945 174.620 176.117 -0.921 0.000 0.989 227 I CA -1.194 59.582 61.300 -0.874 0.000 1.188 227 I CB 1.029 38.030 38.000 -1.665 0.000 1.342 227 I HN 0.348 nan 8.210 nan 0.000 0.457 228 Y N 2.557 122.417 120.300 -0.734 0.000 2.485 228 Y HA 0.366 4.914 4.550 -0.003 0.000 0.345 228 Y C 0.807 176.421 175.900 -0.477 0.000 0.998 228 Y CA -0.868 56.826 58.100 -0.676 0.000 1.059 228 Y CB 1.704 39.430 38.460 -1.224 0.000 1.234 228 Y HN 0.423 nan 8.280 nan 0.000 0.461 229 T N 2.939 117.478 114.554 -0.025 0.000 2.853 229 T HA 0.037 4.384 4.350 -0.005 0.000 0.298 229 T C 0.043 174.902 174.700 0.264 0.000 0.978 229 T CA -0.380 61.791 62.100 0.119 0.000 1.152 229 T CB 0.048 68.977 68.868 0.101 0.000 0.914 229 T HN 0.360 nan 8.240 nan 0.000 0.539 230 K N 3.963 124.579 120.400 0.360 0.000 2.278 230 K HA 0.164 4.481 4.320 -0.005 0.000 0.289 230 K C 1.064 177.881 176.600 0.361 0.000 1.080 230 K CA -0.351 56.207 56.287 0.452 0.000 0.934 230 K CB 0.147 32.822 32.500 0.293 0.000 1.093 230 K HN 0.381 nan 8.250 nan 0.000 0.459 231 V N 3.169 123.292 119.914 0.348 0.000 2.469 231 V HA -0.289 3.828 4.120 -0.005 0.000 0.251 231 V C 2.308 178.544 176.094 0.237 0.000 1.064 231 V CA 2.400 64.894 62.300 0.325 0.000 1.066 231 V CB -0.847 31.137 31.823 0.268 0.000 0.667 231 V HN 0.955 nan 8.190 nan 0.000 0.461 232 T N -0.894 113.728 114.554 0.114 0.000 2.803 232 T HA -0.162 4.185 4.350 -0.005 0.000 0.269 232 T C 1.831 176.515 174.700 -0.027 0.000 1.052 232 T CA 1.373 63.492 62.100 0.032 0.000 1.136 232 T CB -0.491 68.350 68.868 -0.046 0.000 0.864 232 T HN 0.505 nan 8.240 nan 0.000 0.467 233 A N 0.313 123.056 122.820 -0.128 0.000 2.121 233 A HA 0.303 4.620 4.320 -0.005 0.000 0.218 233 A C 1.271 178.487 177.584 -0.614 0.000 1.154 233 A CA 0.502 52.272 52.037 -0.444 0.000 0.679 233 A CB -0.679 17.891 19.000 -0.717 0.000 0.795 233 A HN 0.591 nan 8.150 nan 0.000 0.458 234 F N -1.608 118.413 119.950 0.119 0.000 2.775 234 F HA 0.337 4.860 4.527 -0.005 0.000 0.313 234 F C 1.169 177.135 175.800 0.276 0.000 1.121 234 F CA -0.517 57.611 58.000 0.213 0.000 1.206 234 F CB -0.080 39.018 39.000 0.164 0.000 1.052 234 F HN 0.008 nan 8.300 nan 0.000 0.524 235 L N 0.001 121.401 121.223 0.294 0.000 2.046 235 L HA -0.204 4.134 4.340 -0.005 0.000 0.208 235 L C 2.329 179.335 176.870 0.226 0.000 1.077 235 L CA 1.643 56.626 54.840 0.239 0.000 0.747 235 L CB -0.373 41.777 42.059 0.152 0.000 0.896 235 L HN 0.113 nan 8.230 nan 0.000 0.432 236 K N -1.211 119.319 120.400 0.216 0.000 2.057 236 K HA -0.225 4.092 4.320 -0.005 0.000 0.206 236 K C 1.915 178.652 176.600 0.228 0.000 1.050 236 K CA 1.624 58.017 56.287 0.177 0.000 0.935 236 K CB -0.307 32.280 32.500 0.145 0.000 0.715 236 K HN 0.268 nan 8.250 nan 0.000 0.439 237 W N 1.953 123.359 121.300 0.177 0.000 2.335 237 W HA -0.214 4.444 4.660 -0.004 0.000 0.311 237 W C 1.598 178.195 176.519 0.130 0.000 1.213 237 W CA 1.587 59.051 57.345 0.198 0.000 1.274 237 W CB -0.222 29.471 29.460 0.389 0.000 1.148 237 W HN -0.071 nan 8.180 nan 0.000 0.498 238 I N 0.465 121.284 120.570 0.415 0.000 2.127 238 I HA -0.356 3.812 4.170 -0.005 0.000 0.241 238 I C 2.184 178.262 176.117 -0.064 0.000 1.075 238 I CA 1.912 63.314 61.300 0.170 0.000 1.334 238 I CB -0.784 37.379 38.000 0.272 0.000 1.040 238 I HN -0.075 nan 8.210 nan 0.000 0.405 239 D N 0.664 121.063 120.400 -0.002 0.000 2.116 239 D HA -0.185 4.453 4.640 -0.005 0.000 0.193 239 D C 2.342 178.561 176.300 -0.135 0.000 0.998 239 D CA 1.296 55.261 54.000 -0.058 0.000 0.836 239 D CB -0.287 40.513 40.800 -0.000 0.000 0.951 239 D HN 0.241 nan 8.370 nan 0.000 0.449 240 R N 0.307 120.722 120.500 -0.141 0.000 2.081 240 R HA -0.047 4.291 4.340 -0.005 0.000 0.235 240 R C 2.420 178.540 176.300 -0.301 0.000 1.131 240 R CA 1.213 57.198 56.100 -0.193 0.000 0.960 240 R CB -0.203 29.990 30.300 -0.178 0.000 0.856 240 R HN 0.065 nan 8.270 nan 0.000 0.436 241 S N 0.766 116.189 115.700 -0.462 0.000 2.399 241 S HA -0.089 4.379 4.470 -0.005 0.000 0.231 241 S C 1.653 176.000 174.600 -0.421 0.000 1.022 241 S CA 1.150 59.051 58.200 -0.499 0.000 0.983 241 S CB -0.011 62.760 63.200 -0.716 0.000 0.803 241 S HN 0.292 nan 8.310 nan 0.000 0.480 242 M N 0.438 119.719 119.600 -0.533 0.000 2.563 242 M HA 0.142 4.620 4.480 -0.005 0.000 0.231 242 M C 0.305 176.380 176.300 -0.375 0.000 1.136 242 M CA 0.567 55.333 55.300 -0.890 0.000 1.026 242 M CB 0.059 32.150 32.600 -0.848 0.000 1.597 242 M HN 0.070 nan 8.290 nan 0.000 0.495 243 K N 0.000 120.275 120.400 -0.208 0.000 2.780 243 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 243 K CA 0.000 56.230 56.287 -0.096 0.000 0.838 243 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543