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 1ya7_1_P DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.607 176.600 0.011 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 R N 0.469 120.976 120.500 0.011 0.000 2.070 5 R HA -0.092 4.245 4.340 -0.005 0.000 0.233 5 R C 2.059 178.367 176.300 0.013 0.000 1.137 5 R CA 2.107 58.214 56.100 0.012 0.000 0.945 5 R CB -0.583 29.724 30.300 0.011 0.000 0.845 5 R HN 0.709 nan 8.270 nan 0.000 0.430 6 A N 1.173 124.000 122.820 0.012 0.000 1.969 6 A HA -0.030 4.286 4.320 -0.005 0.000 0.218 6 A C 2.337 179.929 177.584 0.015 0.000 1.169 6 A CA 1.474 53.518 52.037 0.013 0.000 0.635 6 A CB -0.510 18.496 19.000 0.010 0.000 0.810 6 A HN 0.400 nan 8.150 nan 0.000 0.445 7 A N -0.079 122.749 122.820 0.014 0.000 1.873 7 A HA -0.017 4.300 4.320 -0.005 0.000 0.215 7 A C 2.126 179.722 177.584 0.020 0.000 1.186 7 A CA 1.383 53.429 52.037 0.016 0.000 0.616 7 A CB -0.616 18.392 19.000 0.014 0.000 0.823 7 A HN 0.454 nan 8.150 nan 0.000 0.442 8 L N -0.666 120.569 121.223 0.020 0.000 2.079 8 L HA -0.225 4.112 4.340 -0.005 0.000 0.210 8 L C 2.478 179.365 176.870 0.027 0.000 1.081 8 L CA 1.379 56.233 54.840 0.023 0.000 0.752 8 L CB -0.497 41.574 42.059 0.020 0.000 0.896 8 L HN 0.395 nan 8.230 nan 0.000 0.433 9 I N -1.030 119.555 120.570 0.025 0.000 2.202 9 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 9 I C 2.664 178.801 176.117 0.033 0.000 1.091 9 I CA 0.935 62.251 61.300 0.028 0.000 1.368 9 I CB -0.161 37.852 38.000 0.022 0.000 1.058 9 I HN 0.243 nan 8.210 nan 0.000 0.410 10 Q N 1.033 120.850 119.800 0.029 0.000 2.096 10 Q HA -0.193 4.144 4.340 -0.005 0.000 0.204 10 Q C 1.903 177.925 176.000 0.037 0.000 0.982 10 Q CA 1.729 57.550 55.803 0.030 0.000 0.850 10 Q CB -0.311 28.441 28.738 0.022 0.000 0.901 10 Q HN 0.433 nan 8.270 nan 0.000 0.422 11 N N -0.181 118.541 118.700 0.036 0.000 2.069 11 N HA -0.156 4.581 4.740 -0.005 0.000 0.191 11 N C 1.764 177.314 175.510 0.067 0.000 1.031 11 N CA 1.081 54.157 53.050 0.042 0.000 0.852 11 N CB -0.535 37.974 38.487 0.037 0.000 1.018 11 N HN 0.250 nan 8.380 nan 0.000 0.423 12 L N 0.944 122.211 121.223 0.073 0.000 1.978 12 L HA -0.214 4.123 4.340 -0.005 0.000 0.218 12 L C 2.481 179.434 176.870 0.138 0.000 1.075 12 L CA 1.586 56.489 54.840 0.106 0.000 0.767 12 L CB -0.260 41.839 42.059 0.066 0.000 0.890 12 L HN 0.208 nan 8.230 nan 0.000 0.434 13 R N -0.619 119.937 120.500 0.095 0.000 2.115 13 R HA -0.128 4.209 4.340 -0.005 0.000 0.226 13 R C 1.807 178.157 176.300 0.083 0.000 1.100 13 R CA 1.129 57.286 56.100 0.095 0.000 0.980 13 R CB -0.259 30.080 30.300 0.065 0.000 0.875 13 R HN 0.412 nan 8.270 nan 0.000 0.445 14 D N 0.054 120.489 120.400 0.059 0.000 2.178 14 D HA -0.072 4.565 4.640 -0.005 0.000 0.202 14 D C 1.635 177.939 176.300 0.007 0.000 0.974 14 D CA 1.274 55.292 54.000 0.031 0.000 0.841 14 D CB 0.048 40.860 40.800 0.020 0.000 0.953 14 D HN 0.118 nan 8.370 nan 0.000 0.478 15 S N -0.840 114.874 115.700 0.024 0.000 2.446 15 S HA -0.042 4.425 4.470 -0.005 0.000 0.225 15 S C 0.346 174.780 174.600 -0.277 0.000 1.016 15 S CA 0.238 58.382 58.200 -0.094 0.000 0.943 15 S CB 0.109 63.294 63.200 -0.023 0.000 0.786 15 S HN 0.240 nan 8.310 nan 0.000 0.508 16 Y N 2.432 122.738 120.300 0.009 0.000 2.749 16 Y HA 0.378 4.925 4.550 -0.005 0.000 0.343 16 Y C 0.521 176.433 175.900 0.020 0.000 1.015 16 Y CA -0.968 57.136 58.100 0.008 0.000 1.270 16 Y CB 0.704 39.169 38.460 0.008 0.000 1.097 16 Y HN 0.074 nan 8.280 nan 0.000 0.571 17 T N -3.060 111.549 114.554 0.091 0.000 2.937 17 T HA 0.214 4.561 4.350 -0.005 0.000 0.283 17 T C 1.110 175.871 174.700 0.101 0.000 1.012 17 T CA -0.727 61.424 62.100 0.085 0.000 0.997 17 T CB 1.748 70.641 68.868 0.041 0.000 1.136 17 T HN 0.455 nan 8.240 nan 0.000 0.551 18 E N 0.379 120.649 120.200 0.118 0.000 2.171 18 E HA -0.174 4.173 4.350 -0.005 0.000 0.197 18 E C 1.847 178.508 176.600 0.102 0.000 0.997 18 E CA 1.734 58.224 56.400 0.149 0.000 0.810 18 E CB -0.674 29.111 29.700 0.142 0.000 0.738 18 E HN 0.793 nan 8.360 nan 0.000 0.467 19 T N 0.407 114.994 114.554 0.055 0.000 2.684 19 T HA -0.141 4.206 4.350 -0.005 0.000 0.267 19 T C 2.015 176.724 174.700 0.014 0.000 1.036 19 T CA 1.726 63.855 62.100 0.049 0.000 1.148 19 T CB -0.221 68.656 68.868 0.015 0.000 0.863 19 T HN 0.174 nan 8.240 nan 0.000 0.436 20 S N 1.675 117.365 115.700 -0.015 0.000 2.365 20 S HA -0.162 4.305 4.470 -0.005 0.000 0.225 20 S C 2.513 177.053 174.600 -0.100 0.000 1.039 20 S CA 1.657 59.821 58.200 -0.060 0.000 1.033 20 S CB -0.510 62.666 63.200 -0.040 0.000 0.887 20 S HN 0.767 nan 8.310 nan 0.000 0.447 21 S N 1.337 116.999 115.700 -0.062 0.000 2.377 21 S HA 0.002 4.469 4.470 -0.005 0.000 0.223 21 S C 1.653 176.021 174.600 -0.388 0.000 1.030 21 S CA 0.550 58.621 58.200 -0.215 0.000 0.970 21 S CB -0.783 62.369 63.200 -0.079 0.000 0.830 21 S HN 0.373 nan 8.310 nan 0.000 0.473 22 F N 3.586 123.335 119.950 -0.336 0.000 2.095 22 F HA -0.007 4.517 4.527 -0.005 0.000 0.298 22 F C 2.591 178.198 175.800 -0.321 0.000 1.104 22 F CA 0.678 58.477 58.000 -0.334 0.000 1.232 22 F CB -1.208 37.670 39.000 -0.204 0.000 0.987 22 F HN 0.287 nan 8.300 nan 0.000 0.475 23 A N -0.086 122.506 122.820 -0.380 0.000 1.917 23 A HA -0.201 4.116 4.320 -0.005 0.000 0.219 23 A C 2.396 179.699 177.584 -0.468 0.000 1.182 23 A CA 2.337 54.117 52.037 -0.429 0.000 0.633 23 A CB -1.481 17.370 19.000 -0.248 0.000 0.819 23 A HN 0.288 nan 8.150 nan 0.000 0.448 24 V N 0.545 120.155 119.914 -0.507 0.000 2.287 24 V HA -0.272 3.845 4.120 -0.005 0.000 0.248 24 V C 2.434 178.009 176.094 -0.865 0.000 1.053 24 V CA 1.898 63.770 62.300 -0.714 0.000 1.027 24 V CB -0.675 30.632 31.823 -0.859 0.000 0.646 24 V HN 0.543 nan 8.190 nan 0.000 0.447 25 I N -0.175 119.943 120.570 -0.754 0.000 2.315 25 I HA -0.187 3.979 4.170 -0.005 0.000 0.248 25 I C 2.498 178.426 176.117 -0.314 0.000 1.117 25 I CA 1.495 62.501 61.300 -0.491 0.000 1.404 25 I CB -1.162 36.603 38.000 -0.391 0.000 1.071 25 I HN 0.466 nan 8.210 nan 0.000 0.419 26 E N 0.498 120.392 120.200 -0.510 0.000 2.051 26 E HA -0.276 4.070 4.350 -0.005 0.000 0.192 26 E C 2.065 178.537 176.600 -0.215 0.000 0.991 26 E CA 1.429 57.576 56.400 -0.421 0.000 0.799 26 E CB 0.010 29.335 29.700 -0.624 0.000 0.748 26 E HN 0.309 nan 8.360 nan 0.000 0.449 27 E N 0.318 120.386 120.200 -0.220 0.000 2.051 27 E HA -0.199 4.148 4.350 -0.005 0.000 0.192 27 E C 1.608 178.264 176.600 0.093 0.000 0.991 27 E CA 1.334 57.683 56.400 -0.085 0.000 0.799 27 E CB -0.349 29.279 29.700 -0.120 0.000 0.748 27 E HN 0.282 nan 8.360 nan 0.000 0.449 28 W N 0.648 121.873 121.300 -0.125 0.000 2.338 28 W HA 0.005 4.662 4.660 -0.005 0.000 0.304 28 W C 2.416 178.893 176.519 -0.071 0.000 1.212 28 W CA 1.405 58.696 57.345 -0.090 0.000 1.264 28 W CB -1.279 28.128 29.460 -0.089 0.000 1.142 28 W HN 0.271 nan 8.180 nan 0.000 0.512 29 A N -0.900 122.014 122.820 0.156 0.000 2.168 29 A HA 0.293 4.610 4.320 -0.005 0.000 0.215 29 A C 1.819 179.426 177.584 0.039 0.000 1.152 29 A CA 1.855 53.939 52.037 0.078 0.000 0.716 29 A CB -0.508 18.520 19.000 0.045 0.000 0.794 29 A HN 0.112 nan 8.150 nan 0.000 0.465 30 A N -1.463 121.375 122.820 0.029 0.000 2.185 30 A HA 0.528 4.845 4.320 -0.005 0.000 0.208 30 A C 2.166 179.759 177.584 0.014 0.000 2.237 30 A CA 0.872 52.915 52.037 0.009 0.000 1.587 30 A CB -1.191 17.801 19.000 -0.014 0.000 1.091 30 A HN 0.670 nan 8.150 nan 0.000 0.449 31 G N -0.354 108.452 108.800 0.010 0.000 2.513 31 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.219 31 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.219 31 G C 1.445 176.356 174.900 0.018 0.000 1.160 31 G CA 2.203 47.310 45.100 0.011 0.000 0.767 31 G HN 0.498 nan 8.290 nan 0.000 0.571 32 T N 1.056 115.636 114.554 0.042 0.000 2.746 32 T HA -0.011 4.336 4.350 -0.005 0.000 0.267 32 T C 2.438 177.122 174.700 -0.028 0.000 1.039 32 T CA 1.029 63.139 62.100 0.017 0.000 1.142 32 T CB -0.179 68.719 68.868 0.049 0.000 0.866 32 T HN 0.161 nan 8.240 nan 0.000 0.444 33 L N 0.488 121.701 121.223 -0.016 0.000 2.156 33 L HA -0.075 4.262 4.340 -0.005 0.000 0.208 33 L C 2.835 179.698 176.870 -0.011 0.000 1.095 33 L CA 1.174 55.999 54.840 -0.025 0.000 0.770 33 L CB -0.443 41.608 42.059 -0.013 0.000 0.914 33 L HN 0.283 nan 8.230 nan 0.000 0.439 34 Q N -0.470 119.329 119.800 -0.003 0.000 2.046 34 Q HA -0.248 4.089 4.340 -0.005 0.000 0.200 34 Q C 2.102 178.103 176.000 0.002 0.000 0.975 34 Q CA 1.492 57.296 55.803 0.000 0.000 0.836 34 Q CB -0.061 28.678 28.738 0.002 0.000 0.896 34 Q HN 0.256 nan 8.270 nan 0.000 0.428 35 E N 1.109 121.309 120.200 0.001 0.000 2.118 35 E HA -0.173 4.173 4.350 -0.005 0.000 0.195 35 E C 1.586 178.193 176.600 0.013 0.000 0.992 35 E CA 1.175 57.577 56.400 0.004 0.000 0.804 35 E CB -0.200 29.499 29.700 -0.001 0.000 0.741 35 E HN 0.362 nan 8.360 nan 0.000 0.458 36 I N 0.242 120.815 120.570 0.005 0.000 2.142 36 I HA -0.227 3.940 4.170 -0.005 0.000 0.240 36 I C 2.558 178.693 176.117 0.028 0.000 1.078 36 I CA 1.590 62.906 61.300 0.026 0.000 1.343 36 I CB -0.312 37.688 38.000 0.001 0.000 1.046 36 I HN 0.216 nan 8.210 nan 0.000 0.405 37 E N 0.890 121.097 120.200 0.011 0.000 2.118 37 E HA -0.195 4.152 4.350 -0.005 0.000 0.195 37 E C 2.224 178.830 176.600 0.009 0.000 0.992 37 E CA 1.324 57.727 56.400 0.006 0.000 0.804 37 E CB -0.186 29.515 29.700 0.001 0.000 0.741 37 E HN 0.525 nan 8.360 nan 0.000 0.458 38 G N 1.123 109.930 108.800 0.013 0.000 2.433 38 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.216 38 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.216 38 G C 1.565 176.477 174.900 0.020 0.000 1.186 38 G CA 0.941 46.049 45.100 0.014 0.000 0.779 38 G HN 0.251 nan 8.290 nan 0.000 0.543 39 I N 1.579 122.170 120.570 0.035 0.000 2.194 39 I HA -0.243 3.924 4.170 -0.005 0.000 0.246 39 I C 3.289 179.418 176.117 0.020 0.000 1.093 39 I CA 1.096 62.425 61.300 0.049 0.000 1.355 39 I CB -0.270 37.798 38.000 0.113 0.000 1.046 39 I HN 0.250 nan 8.210 nan 0.000 0.413 40 A N 0.675 123.501 122.820 0.010 0.000 1.933 40 A HA -0.201 4.116 4.320 -0.005 0.000 0.218 40 A C 2.354 179.928 177.584 -0.016 0.000 1.175 40 A CA 1.510 53.536 52.037 -0.018 0.000 0.628 40 A CB -0.383 18.606 19.000 -0.018 0.000 0.814 40 A HN 0.331 nan 8.150 nan 0.000 0.444 41 K N -0.428 119.970 120.400 -0.003 0.000 2.025 41 K HA -0.038 4.279 4.320 -0.005 0.000 0.207 41 K C 2.382 178.984 176.600 0.005 0.000 1.049 41 K CA 1.070 57.356 56.287 -0.000 0.000 0.933 41 K CB -0.372 32.130 32.500 0.003 0.000 0.714 41 K HN 0.419 nan 8.250 nan 0.000 0.438 42 A N 1.688 124.512 122.820 0.008 0.000 1.940 42 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 42 A C 2.368 179.958 177.584 0.010 0.000 1.176 42 A CA 2.080 54.124 52.037 0.011 0.000 0.631 42 A CB -0.638 18.370 19.000 0.014 0.000 0.814 42 A HN 0.366 nan 8.150 nan 0.000 0.446 43 A N -0.473 122.346 122.820 -0.002 0.000 1.929 43 A HA 0.256 4.573 4.320 -0.005 0.000 0.216 43 A C 2.458 180.055 177.584 0.020 0.000 1.176 43 A CA 1.805 53.838 52.037 -0.006 0.000 0.628 43 A CB -0.849 18.122 19.000 -0.048 0.000 0.816 43 A HN 1.023 nan 8.150 nan 0.000 0.444 44 A N 0.800 123.624 122.820 0.006 0.000 1.930 44 A HA -0.132 4.184 4.320 -0.005 0.000 0.217 44 A C 1.996 179.618 177.584 0.063 0.000 1.175 44 A CA 1.564 53.611 52.037 0.017 0.000 0.627 44 A CB -0.516 18.477 19.000 -0.012 0.000 0.815 44 A HN 0.776 nan 8.150 nan 0.000 0.443 45 E N -0.062 120.164 120.200 0.044 0.000 2.072 45 E HA 0.015 4.362 4.350 -0.005 0.000 0.190 45 E C 2.040 178.672 176.600 0.055 0.000 0.982 45 E CA 0.920 57.347 56.400 0.045 0.000 0.803 45 E CB -0.507 29.210 29.700 0.028 0.000 0.755 45 E HN 0.404 nan 8.360 nan 0.000 0.453 46 A N 2.165 125.016 122.820 0.053 0.000 1.940 46 A HA -0.254 4.063 4.320 -0.005 0.000 0.219 46 A C 2.228 179.853 177.584 0.068 0.000 1.176 46 A CA 1.779 53.846 52.037 0.050 0.000 0.631 46 A CB -1.097 17.924 19.000 0.035 0.000 0.814 46 A HN 0.501 nan 8.150 nan 0.000 0.446 47 H N -0.330 118.742 119.070 0.003 0.000 2.389 47 H HA -0.090 4.463 4.556 -0.005 0.000 0.299 47 H C 2.308 177.642 175.328 0.010 0.000 1.081 47 H CA 1.648 57.699 56.048 0.005 0.000 1.345 47 H CB -0.395 29.361 29.762 -0.010 0.000 1.393 47 H HN 0.424 nan 8.280 nan 0.000 0.520 48 G N 0.334 109.201 108.800 0.111 0.000 2.442 48 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.219 48 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.219 48 G C 1.908 176.811 174.900 0.005 0.000 1.141 48 G CA 1.056 46.190 45.100 0.056 0.000 0.763 48 G HN 0.351 nan 8.290 nan 0.000 0.554 49 V N 0.968 120.888 119.914 0.010 0.000 2.379 49 V HA -0.094 4.023 4.120 -0.005 0.000 0.245 49 V C 2.769 178.872 176.094 0.015 0.000 1.044 49 V CA 1.446 63.755 62.300 0.015 0.000 1.036 49 V CB -0.311 31.527 31.823 0.025 0.000 0.664 49 V HN 0.389 nan 8.190 nan 0.000 0.453 50 I N -0.204 120.360 120.570 -0.009 0.000 2.252 50 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 50 I C 2.700 178.774 176.117 -0.073 0.000 1.102 50 I CA 1.575 62.874 61.300 -0.001 0.000 1.385 50 I CB -0.495 37.475 38.000 -0.050 0.000 1.064 50 I HN 0.184 nan 8.210 nan 0.000 0.414 51 R N 1.437 121.837 120.500 -0.166 0.000 2.105 51 R HA -0.146 4.191 4.340 -0.005 0.000 0.239 51 R C 0.403 176.672 176.300 -0.053 0.000 1.135 51 R CA 1.401 57.414 56.100 -0.146 0.000 0.967 51 R CB -0.175 30.038 30.300 -0.145 0.000 0.861 51 R HN 0.345 nan 8.270 nan 0.000 0.442 52 N N 1.081 119.769 118.700 -0.020 0.000 3.298 52 N HA 0.091 4.828 4.740 -0.005 0.000 0.292 52 N C -1.358 174.174 175.510 0.036 0.000 1.271 52 N CA 0.248 53.302 53.050 0.008 0.000 1.184 52 N CB 1.295 39.789 38.487 0.011 0.000 1.452 52 N HN 0.020 nan 8.380 nan 0.000 0.534 53 S N -0.494 115.240 115.700 0.057 0.000 2.562 53 S HA 0.351 4.818 4.470 -0.005 0.000 0.274 53 S C -0.477 174.216 174.600 0.156 0.000 1.160 53 S CA -0.700 57.577 58.200 0.130 0.000 0.933 53 S CB 1.738 65.091 63.200 0.254 0.000 1.100 53 S HN 0.176 nan 8.310 nan 0.000 0.468 54 T N 3.088 117.732 114.554 0.149 0.000 2.837 54 T HA 0.525 4.872 4.350 -0.005 0.000 0.285 54 T C -1.140 173.717 174.700 0.262 0.000 0.984 54 T CA -0.268 61.929 62.100 0.162 0.000 1.049 54 T CB 0.311 69.228 68.868 0.081 0.000 0.947 54 T HN 0.403 nan 8.240 nan 0.000 0.472 55 Y N 1.193 121.491 120.300 -0.004 0.000 2.342 55 Y HA 0.651 5.198 4.550 -0.005 0.000 0.334 55 Y C 0.785 176.684 175.900 -0.003 0.000 1.067 55 Y CA -0.672 57.426 58.100 -0.003 0.000 1.128 55 Y CB 1.655 40.114 38.460 -0.001 0.000 1.200 55 Y HN 0.895 nan 8.280 nan 0.000 0.464 56 G N 1.856 110.686 108.800 0.049 0.000 3.140 56 G HA2 0.265 4.222 3.960 -0.005 0.000 0.271 56 G HA3 0.265 4.222 3.960 -0.005 0.000 0.271 56 G C 0.424 175.326 174.900 0.004 0.000 1.370 56 G CA -0.818 44.298 45.100 0.028 0.000 1.014 56 G HN 0.564 nan 8.290 nan 0.000 0.541 57 R N -0.772 119.728 120.500 -0.001 0.000 2.139 57 R HA -0.133 4.203 4.340 -0.005 0.000 0.243 57 R C 2.636 178.916 176.300 -0.032 0.000 1.145 57 R CA 1.916 58.011 56.100 -0.008 0.000 0.976 57 R CB -0.539 29.757 30.300 -0.007 0.000 0.866 57 R HN 0.504 nan 8.270 nan 0.000 0.449 58 A N 1.372 124.161 122.820 -0.051 0.000 1.917 58 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 58 A C 1.946 179.466 177.584 -0.107 0.000 1.182 58 A CA 1.680 53.674 52.037 -0.072 0.000 0.633 58 A CB -0.383 18.571 19.000 -0.077 0.000 0.819 58 A HN 0.497 nan 8.150 nan 0.000 0.448 59 Q N -0.400 119.295 119.800 -0.176 0.000 2.472 59 Q HA 0.195 4.532 4.340 -0.005 0.000 0.208 59 Q C 1.675 177.611 176.000 -0.106 0.000 0.958 59 Q CA 1.048 56.704 55.803 -0.246 0.000 0.932 59 Q CB -0.811 27.526 28.738 -0.667 0.000 1.007 59 Q HN 0.620 nan 8.270 nan 0.000 0.508 60 A N 1.314 124.105 122.820 -0.050 0.000 2.169 60 A HA -0.061 4.256 4.320 -0.005 0.000 0.212 60 A C 1.630 179.196 177.584 -0.030 0.000 1.153 60 A CA 0.465 52.491 52.037 -0.019 0.000 0.756 60 A CB -0.003 18.997 19.000 -0.001 0.000 0.813 60 A HN 0.346 nan 8.150 nan 0.000 0.471 61 E N -1.130 119.047 120.200 -0.039 0.000 2.472 61 E HA 0.067 4.414 4.350 -0.005 0.000 0.196 61 E C -0.080 176.501 176.600 -0.032 0.000 1.033 61 E CA 0.178 56.559 56.400 -0.033 0.000 0.886 61 E CB 0.246 29.927 29.700 -0.032 0.000 0.944 61 E HN 0.285 nan 8.360 nan 0.000 0.492 62 K N 0.656 121.034 120.400 -0.038 0.000 2.535 62 K HA 0.224 4.541 4.320 -0.005 0.000 0.250 62 K C -1.288 175.301 176.600 -0.018 0.000 0.948 62 K CA -0.370 55.900 56.287 -0.029 0.000 0.796 62 K CB 1.903 34.381 32.500 -0.037 0.000 1.216 62 K HN -0.254 nan 8.250 nan 0.000 0.432 63 S N 5.783 121.483 115.700 0.000 0.000 2.481 63 S HA 0.311 4.778 4.470 -0.005 0.000 0.276 63 S C -2.403 172.233 174.600 0.061 0.000 1.247 63 S CA -0.924 57.297 58.200 0.036 0.000 1.053 63 S CB 0.486 63.709 63.200 0.037 0.000 0.925 63 S HN 0.455 nan 8.310 nan 0.000 0.491 64 P HA 0.207 nan 4.420 nan 0.000 0.270 64 P C 0.013 177.350 177.300 0.062 0.000 1.242 64 P CA -0.165 62.978 63.100 0.073 0.000 0.768 64 P CB 0.549 32.309 31.700 0.101 0.000 0.820 65 E N 1.755 121.976 120.200 0.035 0.000 2.150 65 E HA -0.215 4.132 4.350 -0.005 0.000 0.193 65 E C 1.774 178.383 176.600 0.016 0.000 0.985 65 E CA 0.963 57.379 56.400 0.027 0.000 0.814 65 E CB -0.181 29.530 29.700 0.018 0.000 0.752 65 E HN 0.557 nan 8.360 nan 0.000 0.466 66 Q N 0.303 120.111 119.800 0.014 0.000 2.124 66 Q HA -0.159 4.178 4.340 -0.005 0.000 0.202 66 Q C 1.942 177.934 176.000 -0.013 0.000 0.977 66 Q CA 1.015 56.822 55.803 0.006 0.000 0.850 66 Q CB 0.080 28.825 28.738 0.012 0.000 0.901 66 Q HN 0.333 nan 8.270 nan 0.000 0.429 67 L N 0.072 121.278 121.223 -0.029 0.000 2.044 67 L HA -0.153 4.184 4.340 -0.005 0.000 0.205 67 L C 2.431 179.206 176.870 -0.159 0.000 1.075 67 L CA 0.767 55.533 54.840 -0.122 0.000 0.747 67 L CB -0.700 41.238 42.059 -0.202 0.000 0.903 67 L HN 0.291 nan 8.230 nan 0.000 0.435 68 L N 0.208 121.387 121.223 -0.073 0.000 2.079 68 L HA -0.135 4.202 4.340 -0.005 0.000 0.210 68 L C 2.753 179.618 176.870 -0.010 0.000 1.081 68 L CA 1.445 56.270 54.840 -0.024 0.000 0.752 68 L CB -1.340 40.746 42.059 0.045 0.000 0.896 68 L HN 0.300 nan 8.230 nan 0.000 0.433 69 G N -0.015 108.783 108.800 -0.003 0.000 2.433 69 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.216 69 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.216 69 G C 1.594 176.503 174.900 0.014 0.000 1.186 69 G CA 1.012 46.118 45.100 0.010 0.000 0.779 69 G HN 0.188 nan 8.290 nan 0.000 0.543 70 V N 0.902 120.815 119.914 -0.002 0.000 2.332 70 V HA -0.155 3.962 4.120 -0.005 0.000 0.248 70 V C 2.919 179.036 176.094 0.039 0.000 1.055 70 V CA 1.619 63.925 62.300 0.010 0.000 1.038 70 V CB -0.449 31.364 31.823 -0.016 0.000 0.651 70 V HN 0.327 nan 8.190 nan 0.000 0.450 71 L N -0.673 120.556 121.223 0.009 0.000 2.072 71 L HA -0.165 4.172 4.340 -0.005 0.000 0.205 71 L C 2.640 179.575 176.870 0.109 0.000 1.079 71 L CA 1.413 56.290 54.840 0.062 0.000 0.752 71 L CB -0.594 41.460 42.059 -0.008 0.000 0.906 71 L HN 0.317 nan 8.230 nan 0.000 0.436 72 Q N 0.661 120.501 119.800 0.067 0.000 2.077 72 Q HA -0.262 4.075 4.340 -0.005 0.000 0.206 72 Q C 2.254 178.296 176.000 0.070 0.000 0.989 72 Q CA 1.855 57.697 55.803 0.066 0.000 0.853 72 Q CB -0.216 28.551 28.738 0.048 0.000 0.907 72 Q HN 0.201 nan 8.270 nan 0.000 0.418 73 R N -1.397 119.146 120.500 0.071 0.000 2.096 73 R HA -0.221 4.116 4.340 -0.005 0.000 0.240 73 R C 2.241 178.596 176.300 0.091 0.000 1.139 73 R CA 1.755 57.897 56.100 0.070 0.000 0.952 73 R CB -0.617 29.722 30.300 0.066 0.000 0.854 73 R HN 0.418 nan 8.270 nan 0.000 0.436 74 Y N 1.327 121.627 120.300 0.001 0.000 2.128 74 Y HA -0.320 4.227 4.550 -0.005 0.000 0.284 74 Y C 2.445 178.346 175.900 0.000 0.000 1.154 74 Y CA 2.249 60.348 58.100 -0.003 0.000 1.149 74 Y CB -0.450 38.008 38.460 -0.004 0.000 0.976 74 Y HN 0.205 nan 8.280 nan 0.000 0.505 75 Q N -0.246 119.554 119.800 -0.000 0.000 2.124 75 Q HA -0.215 4.122 4.340 -0.005 0.000 0.202 75 Q C 1.658 177.622 176.000 -0.060 0.000 0.977 75 Q CA 1.943 57.704 55.803 -0.070 0.000 0.850 75 Q CB -0.121 28.631 28.738 0.024 0.000 0.901 75 Q HN 0.489 nan 8.270 nan 0.000 0.429 76 D N 0.505 120.902 120.400 -0.005 0.000 2.117 76 D HA -0.169 4.468 4.640 -0.005 0.000 0.198 76 D C 1.894 178.179 176.300 -0.025 0.000 0.982 76 D CA 0.561 54.584 54.000 0.039 0.000 0.828 76 D CB -0.275 40.548 40.800 0.038 0.000 0.967 76 D HN 0.255 nan 8.370 nan 0.000 0.464 77 L N 1.154 122.322 121.223 -0.091 0.000 1.971 77 L HA -0.217 4.120 4.340 -0.005 0.000 0.215 77 L C 2.254 179.020 176.870 -0.172 0.000 1.072 77 L CA 1.758 56.516 54.840 -0.137 0.000 0.758 77 L CB -0.936 41.025 42.059 -0.164 0.000 0.889 77 L HN 0.135 nan 8.230 nan 0.000 0.433 78 C N -0.481 118.638 119.300 -0.302 0.000 2.403 78 C HA -0.235 4.222 4.460 -0.005 0.000 0.277 78 C C 2.735 177.704 174.990 -0.036 0.000 1.248 78 C CA 1.087 59.955 59.018 -0.250 0.000 1.762 78 C CB -1.682 25.822 27.740 -0.393 0.000 2.014 78 C HN 0.676 nan 8.230 nan 0.000 0.486 79 H N 0.872 119.870 119.070 -0.120 0.000 2.353 79 H HA -0.131 4.422 4.556 -0.005 0.000 0.300 79 H C 1.936 177.295 175.328 0.051 0.000 1.090 79 H CA 1.671 57.693 56.048 -0.043 0.000 1.327 79 H CB -0.055 29.679 29.762 -0.047 0.000 1.383 79 H HN 0.434 nan 8.280 nan 0.000 0.508 80 N N 0.504 119.148 118.700 -0.094 0.000 2.135 80 N HA -0.123 4.614 4.740 -0.005 0.000 0.186 80 N C 2.240 177.804 175.510 0.089 0.000 1.027 80 N CA 1.184 54.175 53.050 -0.099 0.000 0.849 80 N CB -0.576 37.856 38.487 -0.091 0.000 1.002 80 N HN 0.170 nan 8.380 nan 0.000 0.425 81 V N 1.160 121.127 119.914 0.088 0.000 2.252 81 V HA -0.296 3.821 4.120 -0.005 0.000 0.249 81 V C 2.075 178.318 176.094 0.249 0.000 1.056 81 V CA 1.739 64.124 62.300 0.142 0.000 1.022 81 V CB -0.841 30.902 31.823 -0.133 0.000 0.641 81 V HN 0.282 nan 8.190 nan 0.000 0.445 82 Y N 0.306 120.650 120.300 0.074 0.000 2.081 82 Y HA -0.353 4.195 4.550 -0.004 0.000 0.280 82 Y C 2.670 178.648 175.900 0.131 0.000 1.163 82 Y CA 2.266 60.425 58.100 0.098 0.000 1.135 82 Y CB -0.644 37.859 38.460 0.073 0.000 0.970 82 Y HN 0.258 nan 8.280 nan 0.000 0.498 83 C N 0.372 119.885 119.300 0.356 0.000 2.413 83 C HA -0.224 4.233 4.460 -0.005 0.000 0.277 83 C C 2.610 177.662 174.990 0.103 0.000 1.265 83 C CA 1.526 60.681 59.018 0.229 0.000 1.752 83 C CB -1.232 26.625 27.740 0.196 0.000 1.998 83 C HN 0.654 nan 8.230 nan 0.000 0.489 84 Q N 0.560 120.435 119.800 0.125 0.000 2.079 84 Q HA -0.091 4.246 4.340 -0.005 0.000 0.200 84 Q C 2.520 178.519 176.000 -0.001 0.000 0.974 84 Q CA 1.668 57.501 55.803 0.050 0.000 0.840 84 Q CB -0.341 28.482 28.738 0.143 0.000 0.898 84 Q HN 0.726 nan 8.270 nan 0.000 0.430 85 A N 1.177 124.119 122.820 0.203 0.000 1.940 85 A HA -0.221 4.096 4.320 -0.005 0.000 0.219 85 A C 1.856 179.418 177.584 -0.036 0.000 1.176 85 A CA 1.393 53.521 52.037 0.153 0.000 0.631 85 A CB -0.345 18.767 19.000 0.187 0.000 0.814 85 A HN 0.205 nan 8.150 nan 0.000 0.446 86 E N -0.526 119.611 120.200 -0.105 0.000 2.268 86 E HA -0.093 4.254 4.350 -0.005 0.000 0.195 86 E C 1.948 178.508 176.600 -0.067 0.000 0.995 86 E CA 1.345 57.674 56.400 -0.120 0.000 0.836 86 E CB -0.548 29.081 29.700 -0.119 0.000 0.763 86 E HN 0.606 nan 8.360 nan 0.000 0.491 87 T N 1.176 115.709 114.554 -0.035 0.000 2.770 87 T HA -0.005 4.342 4.350 -0.005 0.000 0.263 87 T C 2.082 176.776 174.700 -0.011 0.000 1.039 87 T CA 0.582 62.693 62.100 0.019 0.000 1.142 87 T CB -0.079 68.801 68.868 0.020 0.000 0.868 87 T HN 0.113 nan 8.240 nan 0.000 0.435 88 I N 0.848 121.371 120.570 -0.080 0.000 2.226 88 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 88 I C 2.757 178.882 176.117 0.013 0.000 1.100 88 I CA 1.326 62.599 61.300 -0.046 0.000 1.374 88 I CB -0.383 37.553 38.000 -0.107 0.000 1.057 88 I HN 0.124 nan 8.210 nan 0.000 0.413 89 R N 0.232 120.723 120.500 -0.015 0.000 2.081 89 R HA -0.111 4.226 4.340 -0.005 0.000 0.235 89 R C 2.369 178.647 176.300 -0.038 0.000 1.131 89 R CA 1.929 58.022 56.100 -0.013 0.000 0.960 89 R CB -0.803 29.476 30.300 -0.036 0.000 0.856 89 R HN 0.351 nan 8.270 nan 0.000 0.436 90 T N 1.135 115.631 114.554 -0.097 0.000 2.684 90 T HA -0.132 4.215 4.350 -0.005 0.000 0.267 90 T C 2.056 176.702 174.700 -0.089 0.000 1.036 90 T CA 1.491 63.478 62.100 -0.188 0.000 1.148 90 T CB -0.284 68.291 68.868 -0.488 0.000 0.863 90 T HN -0.007 nan 8.240 nan 0.000 0.436 91 V N 1.173 121.092 119.914 0.008 0.000 2.287 91 V HA -0.169 3.948 4.120 -0.005 0.000 0.248 91 V C 2.360 178.498 176.094 0.073 0.000 1.053 91 V CA 1.678 64.032 62.300 0.091 0.000 1.027 91 V CB -0.583 31.327 31.823 0.145 0.000 0.646 91 V HN 0.473 nan 8.190 nan 0.000 0.447 92 I N 0.299 120.909 120.570 0.067 0.000 2.163 92 I HA -0.183 3.984 4.170 -0.005 0.000 0.240 92 I C 2.637 178.763 176.117 0.014 0.000 1.081 92 I CA 1.556 62.883 61.300 0.047 0.000 1.353 92 I CB -0.686 37.346 38.000 0.053 0.000 1.054 92 I HN 0.247 nan 8.210 nan 0.000 0.407 93 A N 1.412 124.235 122.820 0.005 0.000 1.933 93 A HA -0.146 4.171 4.320 -0.005 0.000 0.218 93 A C 2.265 179.847 177.584 -0.003 0.000 1.175 93 A CA 1.641 53.678 52.037 0.001 0.000 0.628 93 A CB -1.025 17.973 19.000 -0.003 0.000 0.814 93 A HN 0.633 nan 8.150 nan 0.000 0.444 94 I N -4.339 116.225 120.570 -0.010 0.000 3.334 94 I HA 0.057 4.224 4.170 -0.005 0.000 0.282 94 I C 1.433 177.559 176.117 0.014 0.000 1.313 94 I CA 0.856 62.156 61.300 -0.000 0.000 1.396 94 I CB -0.124 37.874 38.000 -0.003 0.000 1.054 94 I HN 0.108 nan 8.210 nan 0.000 0.495 95 R N 0.632 121.138 120.500 0.011 0.000 2.508 95 R HA 0.458 4.795 4.340 -0.005 0.000 0.300 95 R C 0.131 176.422 176.300 -0.015 0.000 0.970 95 R CA -0.373 55.731 56.100 0.006 0.000 1.102 95 R CB 0.662 30.972 30.300 0.017 0.000 1.246 95 R HN 0.300 nan 8.270 nan 0.000 0.539 96 I N 4.160 124.719 120.570 -0.019 0.000 2.517 96 I HA 0.060 4.227 4.170 -0.005 0.000 0.285 96 I C -1.631 174.479 176.117 -0.012 0.000 1.106 96 I CA -1.470 59.808 61.300 -0.037 0.000 1.402 96 I CB 0.523 38.511 38.000 -0.020 0.000 1.399 96 I HN -0.107 nan 8.210 nan 0.000 0.535 97 P HA 0.119 nan 4.420 nan 0.000 0.279 97 P C -0.459 176.849 177.300 0.013 0.000 1.276 97 P CA -0.698 62.397 63.100 -0.009 0.000 0.801 97 P CB 0.482 32.166 31.700 -0.026 0.000 1.127 98 E N -0.032 120.180 120.200 0.020 0.000 2.760 98 E HA -0.217 4.130 4.350 -0.005 0.000 0.268 98 E C -0.318 176.314 176.600 0.052 0.000 0.935 98 E CA 0.407 56.833 56.400 0.043 0.000 0.960 98 E CB -0.067 29.650 29.700 0.029 0.000 0.931 98 E HN 0.411 nan 8.360 nan 0.000 0.483 99 H N 3.910 122.989 119.070 0.015 0.000 2.955 99 H HA 0.186 4.739 4.556 -0.005 0.000 0.290 99 H C -0.676 174.661 175.328 0.016 0.000 1.047 99 H CA 0.486 56.547 56.048 0.021 0.000 1.484 99 H CB 0.385 30.161 29.762 0.024 0.000 1.501 99 H HN 0.324 nan 8.280 nan 0.000 0.521 100 K N 3.048 123.258 120.400 -0.317 0.000 2.466 100 K HA 0.190 4.507 4.320 -0.005 0.000 0.260 100 K C -0.159 176.320 176.600 -0.202 0.000 1.011 100 K CA -0.989 55.208 56.287 -0.150 0.000 0.871 100 K CB 1.546 34.000 32.500 -0.076 0.000 1.404 100 K HN 0.528 nan 8.250 nan 0.000 0.450 101 E N 2.000 122.160 120.200 -0.067 0.000 2.335 101 E HA 0.019 4.366 4.350 -0.005 0.000 0.191 101 E C -0.541 176.036 176.600 -0.040 0.000 1.077 101 E CA 0.225 56.599 56.400 -0.043 0.000 1.010 101 E CB -0.058 29.646 29.700 0.006 0.000 1.141 101 E HN 0.592 nan 8.360 nan 0.000 0.452 102 E N -0.727 119.441 120.200 -0.054 0.000 2.423 102 E HA 0.267 4.614 4.350 -0.005 0.000 0.280 102 E C -0.949 175.623 176.600 -0.047 0.000 1.030 102 E CA -0.682 55.695 56.400 -0.039 0.000 0.812 102 E CB 0.951 30.637 29.700 -0.025 0.000 1.313 102 E HN -0.182 nan 8.360 nan 0.000 0.456 103 D N 0.355 120.732 120.400 -0.038 0.000 2.746 103 D HA -0.141 4.496 4.640 -0.005 0.000 0.236 103 D C -0.715 175.554 176.300 -0.051 0.000 1.129 103 D CA 0.828 54.804 54.000 -0.039 0.000 0.691 103 D CB -1.374 39.405 40.800 -0.035 0.000 1.077 103 D HN 0.528 nan 8.370 nan 0.000 0.432 104 N N -0.124 118.546 118.700 -0.050 0.000 2.275 104 N HA 0.194 4.931 4.740 -0.005 0.000 0.236 104 N C 1.740 177.224 175.510 -0.044 0.000 1.154 104 N CA -0.199 52.819 53.050 -0.054 0.000 0.866 104 N CB 0.169 38.624 38.487 -0.052 0.000 1.093 104 N HN 0.381 nan 8.380 nan 0.000 0.515 105 L N -0.375 120.822 121.223 -0.044 0.000 2.017 105 L HA -0.042 4.295 4.340 -0.005 0.000 0.208 105 L C 2.399 179.235 176.870 -0.057 0.000 1.073 105 L CA 1.666 56.480 54.840 -0.044 0.000 0.745 105 L CB -0.580 41.452 42.059 -0.045 0.000 0.894 105 L HN 0.184 nan 8.230 nan 0.000 0.432 106 G N -0.569 108.188 108.800 -0.071 0.000 2.421 106 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.217 106 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.217 106 G C 1.591 176.429 174.900 -0.104 0.000 1.143 106 G CA 0.645 45.692 45.100 -0.088 0.000 0.784 106 G HN 0.175 nan 8.290 nan 0.000 0.541 107 V N 1.609 121.457 119.914 -0.109 0.000 2.392 107 V HA -0.173 3.944 4.120 -0.005 0.000 0.249 107 V C 3.273 179.267 176.094 -0.166 0.000 1.059 107 V CA 1.980 64.179 62.300 -0.168 0.000 1.051 107 V CB -0.786 30.961 31.823 -0.126 0.000 0.658 107 V HN 0.455 nan 8.190 nan 0.000 0.455 108 A N -0.315 122.474 122.820 -0.051 0.000 1.969 108 A HA -0.099 4.218 4.320 -0.005 0.000 0.218 108 A C 2.360 179.943 177.584 -0.003 0.000 1.169 108 A CA 1.716 53.764 52.037 0.018 0.000 0.635 108 A CB -0.492 18.523 19.000 0.025 0.000 0.810 108 A HN 0.355 nan 8.150 nan 0.000 0.445 109 V N 0.012 119.899 119.914 -0.044 0.000 2.307 109 V HA -0.322 3.795 4.120 -0.005 0.000 0.245 109 V C 2.599 178.667 176.094 -0.043 0.000 1.045 109 V CA 2.186 64.462 62.300 -0.041 0.000 1.024 109 V CB -1.022 30.761 31.823 -0.067 0.000 0.651 109 V HN 0.630 nan 8.190 nan 0.000 0.449 110 Q N -0.800 118.940 119.800 -0.100 0.000 2.077 110 Q HA -0.243 4.094 4.340 -0.005 0.000 0.206 110 Q C 2.338 178.287 176.000 -0.084 0.000 0.989 110 Q CA 1.939 57.668 55.803 -0.123 0.000 0.853 110 Q CB -0.309 28.300 28.738 -0.214 0.000 0.907 110 Q HN 0.701 nan 8.270 nan 0.000 0.418 111 H N -0.248 118.830 119.070 0.013 0.000 2.389 111 H HA -0.010 4.543 4.556 -0.005 0.000 0.299 111 H C 2.045 177.387 175.328 0.024 0.000 1.081 111 H CA 1.372 57.432 56.048 0.019 0.000 1.345 111 H CB -0.313 29.459 29.762 0.016 0.000 1.393 111 H HN 0.335 nan 8.280 nan 0.000 0.520 112 A N 0.596 123.492 122.820 0.126 0.000 1.930 112 A HA -0.084 4.232 4.320 -0.005 0.000 0.217 112 A C 2.807 180.439 177.584 0.080 0.000 1.175 112 A CA 1.495 53.584 52.037 0.087 0.000 0.627 112 A CB -0.710 18.324 19.000 0.058 0.000 0.815 112 A HN 0.219 nan 8.150 nan 0.000 0.443 113 V N -0.058 119.901 119.914 0.075 0.000 2.379 113 V HA -0.196 3.921 4.120 -0.005 0.000 0.245 113 V C 2.499 178.654 176.094 0.102 0.000 1.044 113 V CA 1.687 64.041 62.300 0.091 0.000 1.036 113 V CB -0.717 31.162 31.823 0.094 0.000 0.664 113 V HN 0.555 nan 8.190 nan 0.000 0.453 114 L N -0.282 121.000 121.223 0.098 0.000 2.127 114 L HA -0.207 4.130 4.340 -0.005 0.000 0.211 114 L C 2.585 179.508 176.870 0.089 0.000 1.089 114 L CA 1.615 56.514 54.840 0.098 0.000 0.757 114 L CB -0.536 41.594 42.059 0.118 0.000 0.899 114 L HN 0.286 nan 8.230 nan 0.000 0.434 115 K N 0.431 120.885 120.400 0.091 0.000 2.025 115 K HA -0.171 4.146 4.320 -0.005 0.000 0.207 115 K C 2.144 178.782 176.600 0.064 0.000 1.049 115 K CA 1.354 57.684 56.287 0.071 0.000 0.933 115 K CB -0.063 32.476 32.500 0.065 0.000 0.714 115 K HN 0.247 nan 8.250 nan 0.000 0.438 116 I N 0.850 121.462 120.570 0.071 0.000 2.493 116 I HA -0.206 3.961 4.170 -0.005 0.000 0.254 116 I C 1.754 177.915 176.117 0.073 0.000 1.160 116 I CA 0.845 62.185 61.300 0.067 0.000 1.445 116 I CB 0.158 38.201 38.000 0.072 0.000 1.086 116 I HN 0.171 nan 8.210 nan 0.000 0.433 117 I N 0.510 121.133 120.570 0.088 0.000 2.406 117 I HA -0.227 3.940 4.170 -0.005 0.000 0.249 117 I C 1.876 178.026 176.117 0.055 0.000 1.122 117 I CA 0.886 62.240 61.300 0.091 0.000 1.431 117 I CB -0.393 37.669 38.000 0.104 0.000 1.087 117 I HN 0.181 nan 8.210 nan 0.000 0.424 118 D N 0.670 121.100 120.400 0.050 0.000 2.117 118 D HA -0.243 4.394 4.640 -0.005 0.000 0.197 118 D C 1.935 178.266 176.300 0.053 0.000 0.987 118 D CA 1.227 55.253 54.000 0.045 0.000 0.829 118 D CB -0.233 40.596 40.800 0.047 0.000 0.961 118 D HN 0.435 nan 8.370 nan 0.000 0.460 119 E N 0.343 120.574 120.200 0.051 0.000 2.058 119 E HA -0.197 4.150 4.350 -0.005 0.000 0.194 119 E C 2.173 178.801 176.600 0.047 0.000 0.997 119 E CA 0.646 57.076 56.400 0.050 0.000 0.801 119 E CB -0.159 29.567 29.700 0.042 0.000 0.746 119 E HN 0.097 nan 8.360 nan 0.000 0.450 120 L N 1.452 122.695 121.223 0.033 0.000 1.990 120 L HA -0.229 4.108 4.340 -0.005 0.000 0.213 120 L C 1.990 178.884 176.870 0.040 0.000 1.072 120 L CA 2.158 57.005 54.840 0.011 0.000 0.755 120 L CB -0.428 41.626 42.059 -0.009 0.000 0.889 120 L HN 0.185 nan 8.230 nan 0.000 0.432 121 E N -0.869 119.365 120.200 0.056 0.000 2.107 121 E HA -0.143 4.204 4.350 -0.005 0.000 0.191 121 E C 2.052 178.750 176.600 0.164 0.000 0.982 121 E CA 1.109 57.576 56.400 0.111 0.000 0.809 121 E CB 0.058 29.765 29.700 0.011 0.000 0.756 121 E HN 0.453 nan 8.360 nan 0.000 0.459 122 I N 0.789 121.430 120.570 0.117 0.000 2.556 122 I HA -0.068 4.099 4.170 -0.005 0.000 0.251 122 I C 1.978 178.153 176.117 0.096 0.000 1.105 122 I CA 1.048 62.419 61.300 0.117 0.000 1.436 122 I CB -0.572 37.487 38.000 0.097 0.000 1.139 122 I HN -0.025 nan 8.210 nan 0.000 0.438 123 K N 0.331 120.782 120.400 0.086 0.000 2.078 123 K HA 0.016 4.333 4.320 -0.005 0.000 0.203 123 K C 2.063 178.725 176.600 0.105 0.000 1.043 123 K CA 1.434 57.773 56.287 0.088 0.000 0.960 123 K CB -0.169 32.383 32.500 0.087 0.000 0.761 123 K HN 0.182 nan 8.250 nan 0.000 0.448 124 T N 2.221 116.840 114.554 0.109 0.000 2.732 124 T HA -0.034 4.313 4.350 -0.005 0.000 0.261 124 T C 1.851 176.614 174.700 0.105 0.000 1.040 124 T CA 1.028 63.210 62.100 0.137 0.000 1.145 124 T CB -0.146 68.762 68.868 0.067 0.000 0.866 124 T HN 0.057 nan 8.240 nan 0.000 0.427 125 L N 0.710 121.973 121.223 0.067 0.000 2.554 125 L HA 0.268 4.605 4.340 -0.005 0.000 0.226 125 L C 1.651 178.522 176.870 0.001 0.000 1.137 125 L CA 0.062 54.919 54.840 0.027 0.000 0.863 125 L CB -0.822 41.260 42.059 0.038 0.000 0.985 125 L HN 0.463 nan 8.230 nan 0.000 0.451 126 G N 1.140 109.967 108.800 0.046 0.000 2.386 126 G HA2 -0.313 3.643 3.960 -0.005 0.000 0.295 126 G HA3 -0.313 3.643 3.960 -0.005 0.000 0.295 126 G C 0.876 175.782 174.900 0.009 0.000 0.979 126 G CA 0.662 45.789 45.100 0.046 0.000 1.193 126 G HN 0.539 nan 8.290 nan 0.000 0.508 127 S N -0.980 114.743 115.700 0.039 0.000 2.548 127 S HA 0.434 4.901 4.470 -0.005 0.000 0.215 127 S C 1.423 176.137 174.600 0.190 0.000 0.976 127 S CA 0.601 58.800 58.200 -0.002 0.000 0.908 127 S CB 0.782 63.965 63.200 -0.029 0.000 0.781 127 S HN 1.467 nan 8.310 nan 0.000 0.519 128 G N 1.311 110.223 108.800 0.187 0.000 2.507 128 G HA2 0.430 4.387 3.960 -0.005 0.000 0.271 128 G HA3 0.430 4.387 3.960 -0.005 0.000 0.271 128 G C 0.357 175.354 174.900 0.162 0.000 1.189 128 G CA -0.664 44.532 45.100 0.161 0.000 0.859 128 G HN 0.421 nan 8.290 nan 0.000 0.542 129 E N 0.005 120.254 120.200 0.081 0.000 2.150 129 E HA -0.014 4.333 4.350 -0.005 0.000 0.193 129 E C 0.759 177.382 176.600 0.037 0.000 0.985 129 E CA 0.767 57.178 56.400 0.019 0.000 0.814 129 E CB 0.209 29.895 29.700 -0.024 0.000 0.752 129 E HN 0.354 nan 8.360 nan 0.000 0.466 130 K N 0.772 121.201 120.400 0.049 0.000 2.471 130 K HA 0.309 4.626 4.320 -0.005 0.000 0.252 130 K C -1.118 175.515 176.600 0.054 0.000 0.938 130 K CA -0.360 55.954 56.287 0.045 0.000 0.796 130 K CB 2.014 34.532 32.500 0.029 0.000 1.161 130 K HN -0.125 nan 8.250 nan 0.000 0.425 131 S N 0.977 116.709 115.700 0.054 0.000 2.593 131 S HA 0.280 4.747 4.470 -0.005 0.000 0.269 131 S C 0.439 175.062 174.600 0.039 0.000 1.334 131 S CA -0.388 57.842 58.200 0.051 0.000 1.015 131 S CB 1.151 64.379 63.200 0.047 0.000 0.912 131 S HN 0.762 nan 8.310 nan 0.000 0.541 132 G N 0.767 109.590 108.800 0.038 0.000 2.553 132 G HA2 0.261 4.218 3.960 -0.005 0.000 0.278 132 G HA3 0.261 4.218 3.960 -0.005 0.000 0.278 132 G C 0.952 175.867 174.900 0.025 0.000 1.349 132 G CA -0.024 45.094 45.100 0.030 0.000 1.037 132 G HN 0.772 nan 8.290 nan 0.000 0.508 133 S N -1.638 114.074 115.700 0.021 0.000 2.607 133 S HA 0.074 4.541 4.470 -0.005 0.000 0.224 133 S C 1.992 176.602 174.600 0.017 0.000 0.969 133 S CA 0.746 58.956 58.200 0.017 0.000 0.927 133 S CB 0.171 63.379 63.200 0.014 0.000 0.772 133 S HN 0.829 nan 8.310 nan 0.000 0.533 134 G N 0.979 109.792 108.800 0.020 0.000 2.848 134 G HA2 0.425 4.382 3.960 -0.005 0.000 0.208 134 G HA3 0.425 4.382 3.960 -0.005 0.000 0.208 134 G C 0.997 175.908 174.900 0.020 0.000 1.152 134 G CA 0.067 45.180 45.100 0.021 0.000 0.789 134 G HN 1.053 nan 8.290 nan 0.000 0.531 135 G N -0.396 108.416 108.800 0.019 0.000 2.601 135 G HA2 0.242 4.199 3.960 -0.005 0.000 0.261 135 G HA3 0.242 4.199 3.960 -0.005 0.000 0.261 135 G C 0.179 175.092 174.900 0.022 0.000 1.289 135 G CA 0.073 45.184 45.100 0.017 0.000 0.920 135 G HN 1.491 nan 8.290 nan 0.000 0.571 136 A N 0.407 123.236 122.820 0.014 0.000 2.586 136 A HA 0.767 5.084 4.320 -0.005 0.000 0.320 136 A C -0.617 176.961 177.584 -0.010 0.000 1.281 136 A CA 0.034 52.081 52.037 0.016 0.000 0.775 136 A CB 1.386 20.401 19.000 0.024 0.000 1.122 136 A HN 0.720 nan 8.150 nan 0.000 0.470 137 P HA -0.010 nan 4.420 nan 0.000 0.229 137 P C 0.743 177.953 177.300 -0.150 0.000 1.160 137 P CA 0.785 63.853 63.100 -0.053 0.000 0.777 137 P CB 0.044 31.741 31.700 -0.004 0.000 0.814 138 T N 1.356 115.848 114.554 -0.103 0.000 2.919 138 T HA 0.175 4.522 4.350 -0.005 0.000 0.302 138 T C -1.485 173.127 174.700 -0.146 0.000 1.031 138 T CA -1.371 60.639 62.100 -0.150 0.000 1.127 138 T CB 0.683 69.560 68.868 0.015 0.000 0.952 138 T HN -0.112 nan 8.240 nan 0.000 0.540 139 P HA 0.076 nan 4.420 nan 0.000 0.216 139 P C -0.246 176.967 177.300 -0.145 0.000 1.150 139 P CA 0.970 63.967 63.100 -0.171 0.000 0.837 139 P CB -0.049 31.536 31.700 -0.191 0.000 0.786 140 I N -5.593 114.924 120.570 -0.089 0.000 2.827 140 I HA 0.628 4.795 4.170 -0.005 0.000 0.298 140 I C 0.303 176.474 176.117 0.091 0.000 1.235 140 I CA -1.298 59.994 61.300 -0.014 0.000 1.021 140 I CB 1.302 39.288 38.000 -0.023 0.000 1.259 140 I HN -0.240 nan 8.210 nan 0.000 0.427 141 G N 2.205 111.065 108.800 0.100 0.000 2.508 141 G HA2 0.372 4.329 3.960 -0.005 0.000 0.278 141 G HA3 0.372 4.329 3.960 -0.005 0.000 0.278 141 G C 0.476 175.387 174.900 0.018 0.000 1.389 141 G CA -0.331 44.809 45.100 0.067 0.000 1.050 141 G HN 0.850 nan 8.290 nan 0.000 0.522 142 M N -1.010 118.439 119.600 -0.252 0.000 2.108 142 M HA -0.020 4.457 4.480 -0.005 0.000 0.261 142 M C 0.911 176.960 176.300 -0.419 0.000 1.066 142 M CA 1.533 56.526 55.300 -0.511 0.000 1.107 142 M CB -0.334 31.643 32.600 -1.039 0.000 1.356 142 M HN 0.457 nan 8.290 nan 0.000 0.406 143 Y N -0.351 119.992 120.300 0.071 0.000 2.933 143 Y HA 0.531 5.078 4.550 -0.005 0.000 0.380 143 Y C 1.492 177.469 175.900 0.128 0.000 1.056 143 Y CA -0.323 57.820 58.100 0.071 0.000 1.704 143 Y CB -1.051 37.432 38.460 0.039 0.000 1.558 143 Y HN 0.265 nan 8.280 nan 0.000 0.501 144 A N 0.189 123.154 122.820 0.243 0.000 1.929 144 A HA -0.114 4.203 4.320 -0.005 0.000 0.216 144 A C 2.040 179.789 177.584 0.275 0.000 1.176 144 A CA 0.981 53.203 52.037 0.308 0.000 0.628 144 A CB -0.380 18.804 19.000 0.307 0.000 0.816 144 A HN 0.526 nan 8.150 nan 0.000 0.444 145 L N 0.161 121.503 121.223 0.199 0.000 1.990 145 L HA -0.175 4.162 4.340 -0.005 0.000 0.213 145 L C 2.459 179.414 176.870 0.142 0.000 1.072 145 L CA 2.249 57.181 54.840 0.154 0.000 0.755 145 L CB -0.829 41.304 42.059 0.124 0.000 0.889 145 L HN 0.457 nan 8.230 nan 0.000 0.432 146 R N -0.629 119.955 120.500 0.139 0.000 2.096 146 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 146 R C 2.082 178.430 176.300 0.081 0.000 1.127 146 R CA 1.549 57.704 56.100 0.092 0.000 0.968 146 R CB -0.044 30.306 30.300 0.083 0.000 0.861 146 R HN 0.567 nan 8.270 nan 0.000 0.440 147 E N -0.673 119.622 120.200 0.159 0.000 2.031 147 E HA -0.260 4.087 4.350 -0.005 0.000 0.193 147 E C 1.775 178.378 176.600 0.006 0.000 0.994 147 E CA 1.539 58.060 56.400 0.201 0.000 0.800 147 E CB -0.390 29.569 29.700 0.431 0.000 0.752 147 E HN 0.350 nan 8.360 nan 0.000 0.447 148 Y N 1.877 121.900 120.300 -0.460 0.000 2.081 148 Y HA -0.255 4.293 4.550 -0.003 0.000 0.280 148 Y C 2.025 177.654 175.900 -0.451 0.000 1.163 148 Y CA 1.606 59.086 58.100 -1.033 0.000 1.135 148 Y CB -0.404 37.502 38.460 -0.923 0.000 0.970 148 Y HN -0.064 nan 8.280 nan 0.000 0.498 149 L N -0.653 120.371 121.223 -0.332 0.000 2.042 149 L HA -0.260 4.077 4.340 -0.005 0.000 0.210 149 L C 2.454 179.183 176.870 -0.236 0.000 1.076 149 L CA 1.637 56.297 54.840 -0.299 0.000 0.749 149 L CB -0.792 41.211 42.059 -0.094 0.000 0.893 149 L HN 0.202 nan 8.230 nan 0.000 0.432 150 S N 0.186 115.798 115.700 -0.148 0.000 2.368 150 S HA -0.130 4.337 4.470 -0.005 0.000 0.224 150 S C 2.222 176.757 174.600 -0.109 0.000 1.029 150 S CA 1.093 59.237 58.200 -0.093 0.000 0.988 150 S CB -0.387 62.794 63.200 -0.032 0.000 0.838 150 S HN 0.483 nan 8.310 nan 0.000 0.462 151 A N 1.808 124.547 122.820 -0.134 0.000 1.898 151 A HA -0.014 4.303 4.320 -0.005 0.000 0.216 151 A C 2.169 179.657 177.584 -0.161 0.000 1.181 151 A CA 1.204 53.186 52.037 -0.091 0.000 0.620 151 A CB -0.482 18.530 19.000 0.020 0.000 0.819 151 A HN 0.372 nan 8.150 nan 0.000 0.442 152 R N -0.757 119.540 120.500 -0.338 0.000 2.092 152 R HA -0.084 4.253 4.340 -0.005 0.000 0.231 152 R C 2.552 178.738 176.300 -0.191 0.000 1.119 152 R CA 1.355 57.263 56.100 -0.319 0.000 0.970 152 R CB -0.293 29.659 30.300 -0.581 0.000 0.864 152 R HN 0.515 nan 8.270 nan 0.000 0.440 153 S N -0.592 114.997 115.700 -0.184 0.000 2.370 153 S HA -0.156 4.311 4.470 -0.005 0.000 0.226 153 S C 1.734 176.290 174.600 -0.074 0.000 1.033 153 S CA 1.976 60.107 58.200 -0.114 0.000 1.011 153 S CB -0.205 62.934 63.200 -0.101 0.000 0.852 153 S HN 0.416 nan 8.310 nan 0.000 0.457 154 T N 1.228 115.742 114.554 -0.066 0.000 2.746 154 T HA -0.045 4.302 4.350 -0.005 0.000 0.267 154 T C 1.780 176.461 174.700 -0.031 0.000 1.039 154 T CA 1.489 63.566 62.100 -0.039 0.000 1.142 154 T CB -0.288 68.563 68.868 -0.028 0.000 0.866 154 T HN 0.257 nan 8.240 nan 0.000 0.444 155 V N 1.161 121.053 119.914 -0.036 0.000 2.548 155 V HA -0.088 4.029 4.120 -0.005 0.000 0.249 155 V C 2.378 178.462 176.094 -0.016 0.000 1.055 155 V CA 1.403 63.692 62.300 -0.019 0.000 1.065 155 V CB -0.525 31.291 31.823 -0.012 0.000 0.681 155 V HN 0.516 nan 8.190 nan 0.000 0.462 156 E N 0.062 120.243 120.200 -0.031 0.000 2.038 156 E HA -0.254 4.093 4.350 -0.005 0.000 0.195 156 E C 2.033 178.620 176.600 -0.021 0.000 1.000 156 E CA 1.576 57.960 56.400 -0.026 0.000 0.803 156 E CB -0.214 29.460 29.700 -0.043 0.000 0.750 156 E HN 0.517 nan 8.360 nan 0.000 0.448 157 D N 0.481 120.866 120.400 -0.025 0.000 2.158 157 D HA -0.155 4.482 4.640 -0.005 0.000 0.197 157 D C 1.719 178.012 176.300 -0.013 0.000 0.995 157 D CA 1.167 55.156 54.000 -0.019 0.000 0.846 157 D CB -0.023 40.764 40.800 -0.020 0.000 0.941 157 D HN 0.094 nan 8.370 nan 0.000 0.456 158 K N -0.212 120.182 120.400 -0.011 0.000 2.155 158 K HA 0.018 4.335 4.320 -0.005 0.000 0.203 158 K C 2.221 178.820 176.600 -0.002 0.000 1.052 158 K CA 0.387 56.671 56.287 -0.006 0.000 0.948 158 K CB 0.098 32.596 32.500 -0.004 0.000 0.728 158 K HN 0.144 nan 8.250 nan 0.000 0.448 159 L N 0.423 121.646 121.223 -0.001 0.000 2.209 159 L HA -0.056 4.281 4.340 -0.005 0.000 0.207 159 L C 1.988 178.858 176.870 -0.000 0.000 1.094 159 L CA 0.656 55.498 54.840 0.004 0.000 0.790 159 L CB -0.029 42.037 42.059 0.011 0.000 0.932 159 L HN 0.131 nan 8.230 nan 0.000 0.447 160 L N -1.045 120.175 121.223 -0.005 0.000 2.249 160 L HA 0.244 4.581 4.340 -0.005 0.000 0.207 160 L C 1.180 178.046 176.870 -0.007 0.000 1.090 160 L CA 0.441 55.276 54.840 -0.007 0.000 0.802 160 L CB -0.476 41.576 42.059 -0.011 0.000 0.947 160 L HN 0.370 nan 8.230 nan 0.000 0.453 173 G N 0.789 109.587 108.800 -0.002 0.000 2.358 173 G HA2 0.504 4.461 3.960 -0.005 0.000 0.273 173 G HA3 0.504 4.461 3.960 -0.005 0.000 0.273 173 G C 0.763 175.663 174.900 0.001 0.000 1.215 173 G CA 0.722 45.822 45.100 -0.001 0.000 0.910 173 G HN 1.476 nan 8.290 nan 0.000 0.467 174 S N 1.810 117.510 115.700 0.001 0.000 2.573 174 S HA -0.040 4.426 4.470 -0.005 0.000 0.297 174 S C 1.129 175.731 174.600 0.005 0.000 1.280 174 S CA 0.069 58.271 58.200 0.003 0.000 1.061 174 S CB 0.689 63.891 63.200 0.003 0.000 0.812 174 S HN 0.586 nan 8.310 nan 0.000 0.500 175 Q N 2.557 122.360 119.800 0.004 0.000 2.280 175 Q HA 0.156 4.493 4.340 -0.005 0.000 0.201 175 Q C 0.514 176.517 176.000 0.006 0.000 0.890 175 Q CA 0.061 55.867 55.803 0.005 0.000 0.947 175 Q CB 0.162 28.902 28.738 0.004 0.000 1.081 175 Q HN 0.697 nan 8.270 nan 0.000 0.502 176 S N 3.229 118.932 115.700 0.006 0.000 2.555 176 S HA 0.029 4.496 4.470 -0.005 0.000 0.293 176 S C -1.210 173.395 174.600 0.009 0.000 1.248 176 S CA -1.003 57.201 58.200 0.006 0.000 1.096 176 S CB 0.663 63.866 63.200 0.005 0.000 0.881 176 S HN 0.111 nan 8.310 nan 0.000 0.498 177 P HA -0.030 nan 4.420 nan 0.000 0.217 177 P C 1.298 178.603 177.300 0.007 0.000 1.151 177 P CA 0.872 63.978 63.100 0.009 0.000 0.828 177 P CB -0.037 31.667 31.700 0.007 0.000 0.788 178 S N -0.152 115.549 115.700 0.003 0.000 2.423 178 S HA -0.076 4.391 4.470 -0.005 0.000 0.231 178 S C 1.828 176.428 174.600 -0.001 0.000 1.014 178 S CA 0.557 58.756 58.200 -0.001 0.000 0.965 178 S CB -0.961 62.238 63.200 -0.002 0.000 0.785 178 S HN 0.052 nan 8.310 nan 0.000 0.495 179 L N 1.160 122.386 121.223 0.005 0.000 2.141 179 L HA 0.061 4.398 4.340 -0.005 0.000 0.209 179 L C 1.902 178.781 176.870 0.016 0.000 1.094 179 L CA 1.190 56.035 54.840 0.008 0.000 0.763 179 L CB -0.472 41.593 42.059 0.009 0.000 0.908 179 L HN 0.225 nan 8.230 nan 0.000 0.437 180 L N -0.908 120.329 121.223 0.023 0.000 2.005 180 L HA -0.152 4.185 4.340 -0.005 0.000 0.207 180 L C 2.293 179.174 176.870 0.019 0.000 1.072 180 L CA 1.780 56.647 54.840 0.046 0.000 0.744 180 L CB -0.613 41.479 42.059 0.054 0.000 0.895 180 L HN 0.228 nan 8.230 nan 0.000 0.433 181 L N -0.586 120.629 121.223 -0.013 0.000 2.127 181 L HA -0.245 4.092 4.340 -0.005 0.000 0.211 181 L C 2.551 179.368 176.870 -0.089 0.000 1.089 181 L CA 1.530 56.331 54.840 -0.066 0.000 0.757 181 L CB -0.573 41.460 42.059 -0.044 0.000 0.899 181 L HN 0.455 nan 8.230 nan 0.000 0.434 182 E N 0.324 120.499 120.200 -0.042 0.000 2.106 182 E HA -0.250 4.097 4.350 -0.005 0.000 0.192 182 E C 2.222 178.806 176.600 -0.027 0.000 0.984 182 E CA 0.870 57.253 56.400 -0.027 0.000 0.806 182 E CB 0.042 29.740 29.700 -0.003 0.000 0.750 182 E HN 0.326 nan 8.360 nan 0.000 0.458 183 L N 1.430 122.644 121.223 -0.014 0.000 2.042 183 L HA -0.188 4.149 4.340 -0.005 0.000 0.210 183 L C 2.529 179.359 176.870 -0.066 0.000 1.076 183 L CA 1.855 56.713 54.840 0.030 0.000 0.749 183 L CB -0.387 41.755 42.059 0.140 0.000 0.893 183 L HN -0.008 nan 8.230 nan 0.000 0.432 184 R N -1.173 119.077 120.500 -0.417 0.000 2.096 184 R HA -0.222 4.115 4.340 -0.005 0.000 0.235 184 R C 2.340 178.443 176.300 -0.329 0.000 1.127 184 R CA 1.628 57.198 56.100 -0.882 0.000 0.968 184 R CB -0.219 29.417 30.300 -1.106 0.000 0.861 184 R HN 0.404 nan 8.270 nan 0.000 0.440 185 Q N 0.402 120.100 119.800 -0.171 0.000 2.230 185 Q HA 0.004 4.341 4.340 -0.005 0.000 0.202 185 Q C 1.774 177.809 176.000 0.058 0.000 0.963 185 Q CA 1.266 57.036 55.803 -0.055 0.000 0.866 185 Q CB 0.019 28.735 28.738 -0.036 0.000 0.931 185 Q HN 0.457 nan 8.270 nan 0.000 0.452 186 I N 0.136 120.767 120.570 0.101 0.000 2.202 186 I HA -0.254 3.913 4.170 -0.005 0.000 0.242 186 I C 1.385 177.741 176.117 0.400 0.000 1.091 186 I CA 1.148 62.610 61.300 0.271 0.000 1.368 186 I CB -0.214 37.887 38.000 0.169 0.000 1.058 186 I HN 0.165 nan 8.210 nan 0.000 0.410 187 D N 1.169 121.733 120.400 0.274 0.000 2.097 187 D HA -0.161 4.476 4.640 -0.005 0.000 0.195 187 D C 2.251 178.665 176.300 0.190 0.000 0.989 187 D CA 1.676 55.854 54.000 0.296 0.000 0.827 187 D CB -0.275 40.675 40.800 0.250 0.000 0.966 187 D HN 0.324 nan 8.370 nan 0.000 0.456 188 A N 1.044 123.912 122.820 0.080 0.000 1.877 188 A HA -0.202 4.115 4.320 -0.005 0.000 0.216 188 A C 1.880 179.587 177.584 0.205 0.000 1.186 188 A CA 1.929 53.986 52.037 0.033 0.000 0.620 188 A CB -0.552 18.375 19.000 -0.120 0.000 0.822 188 A HN 0.042 nan 8.150 nan 0.000 0.443 189 D N -1.077 119.423 120.400 0.165 0.000 2.117 189 D HA -0.084 4.553 4.640 -0.005 0.000 0.197 189 D C 1.561 177.868 176.300 0.011 0.000 0.987 189 D CA 1.001 55.048 54.000 0.078 0.000 0.829 189 D CB -0.392 40.417 40.800 0.015 0.000 0.961 189 D HN 0.460 nan 8.370 nan 0.000 0.460 190 F N 0.256 120.239 119.950 0.054 0.000 2.186 190 F HA -0.120 4.406 4.527 -0.003 0.000 0.299 190 F C 2.360 178.117 175.800 -0.071 0.000 1.090 190 F CA 0.683 58.680 58.000 -0.005 0.000 1.307 190 F CB -0.189 38.817 39.000 0.010 0.000 1.019 190 F HN -0.082 nan 8.300 nan 0.000 0.489 191 M N -0.729 118.948 119.600 0.128 0.000 2.117 191 M HA -0.160 4.317 4.480 -0.005 0.000 0.262 191 M C 2.352 178.646 176.300 -0.011 0.000 1.065 191 M CA 1.274 56.611 55.300 0.063 0.000 1.114 191 M CB -1.428 31.256 32.600 0.140 0.000 1.361 191 M HN 0.237 nan 8.290 nan 0.000 0.408 192 L N 0.669 121.895 121.223 0.004 0.000 2.079 192 L HA -0.170 4.167 4.340 -0.005 0.000 0.210 192 L C 2.163 178.929 176.870 -0.173 0.000 1.081 192 L CA 1.956 56.703 54.840 -0.156 0.000 0.752 192 L CB -0.670 41.312 42.059 -0.127 0.000 0.896 192 L HN 0.205 nan 8.230 nan 0.000 0.433 193 K N -1.173 119.117 120.400 -0.182 0.000 2.057 193 K HA -0.076 4.241 4.320 -0.005 0.000 0.206 193 K C 1.944 178.384 176.600 -0.266 0.000 1.050 193 K CA 1.406 57.551 56.287 -0.236 0.000 0.935 193 K CB -0.236 32.069 32.500 -0.325 0.000 0.715 193 K HN 0.262 nan 8.250 nan 0.000 0.439 194 V N 2.003 121.754 119.914 -0.273 0.000 2.343 194 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 194 V C 1.945 177.858 176.094 -0.302 0.000 1.051 194 V CA 1.779 63.832 62.300 -0.410 0.000 1.036 194 V CB -0.463 31.160 31.823 -0.332 0.000 0.654 194 V HN 0.342 nan 8.190 nan 0.000 0.451 195 E N 0.224 120.304 120.200 -0.200 0.000 2.038 195 E HA -0.221 4.126 4.350 -0.005 0.000 0.195 195 E C 2.234 178.754 176.600 -0.133 0.000 1.000 195 E CA 1.534 57.843 56.400 -0.152 0.000 0.803 195 E CB -0.283 29.323 29.700 -0.156 0.000 0.750 195 E HN 0.505 nan 8.360 nan 0.000 0.448 196 L N 0.665 121.799 121.223 -0.147 0.000 1.994 196 L HA -0.178 4.159 4.340 -0.005 0.000 0.208 196 L C 2.675 179.495 176.870 -0.082 0.000 1.071 196 L CA 1.126 55.898 54.840 -0.113 0.000 0.745 196 L CB -0.590 41.388 42.059 -0.135 0.000 0.892 196 L HN 0.139 nan 8.230 nan 0.000 0.431 197 A N 0.397 123.133 122.820 -0.140 0.000 1.933 197 A HA -0.224 4.093 4.320 -0.005 0.000 0.218 197 A C 2.466 180.078 177.584 0.047 0.000 1.175 197 A CA 2.339 54.337 52.037 -0.065 0.000 0.628 197 A CB -1.087 17.815 19.000 -0.164 0.000 0.814 197 A HN 0.562 nan 8.150 nan 0.000 0.444 198 T N -2.769 111.765 114.554 -0.034 0.000 2.720 198 T HA -0.166 4.181 4.350 -0.005 0.000 0.268 198 T C 1.823 176.549 174.700 0.043 0.000 1.037 198 T CA 2.132 64.271 62.100 0.066 0.000 1.144 198 T CB -1.138 67.743 68.868 0.023 0.000 0.864 198 T HN 0.354 nan 8.240 nan 0.000 0.444 199 T N 0.808 115.374 114.554 0.020 0.000 2.643 199 T HA -0.129 4.218 4.350 -0.005 0.000 0.264 199 T C 1.762 176.492 174.700 0.050 0.000 1.045 199 T CA 1.791 63.904 62.100 0.022 0.000 1.155 199 T CB -0.726 68.149 68.868 0.011 0.000 0.863 199 T HN 0.635 nan 8.240 nan 0.000 0.420 200 H N 0.857 119.911 119.070 -0.028 0.000 2.319 200 H HA -0.080 4.473 4.556 -0.005 0.000 0.297 200 H C 2.050 177.367 175.328 -0.020 0.000 1.097 200 H CA 1.573 57.609 56.048 -0.021 0.000 1.285 200 H CB -0.573 29.177 29.762 -0.019 0.000 1.368 200 H HN 0.169 nan 8.280 nan 0.000 0.495 201 L N -0.342 120.915 121.223 0.058 0.000 2.083 201 L HA -0.116 4.221 4.340 -0.005 0.000 0.209 201 L C 2.252 179.057 176.870 -0.110 0.000 1.083 201 L CA 1.853 56.675 54.840 -0.030 0.000 0.752 201 L CB -0.837 41.250 42.059 0.047 0.000 0.899 201 L HN 0.189 nan 8.230 nan 0.000 0.433 202 S N -1.033 114.625 115.700 -0.070 0.000 2.368 202 S HA -0.162 4.305 4.470 -0.005 0.000 0.224 202 S C 1.775 176.321 174.600 -0.090 0.000 1.029 202 S CA 1.589 59.742 58.200 -0.080 0.000 0.988 202 S CB -0.491 62.684 63.200 -0.041 0.000 0.838 202 S HN 0.604 nan 8.310 nan 0.000 0.462 203 T N 2.129 116.625 114.554 -0.096 0.000 2.684 203 T HA -0.146 4.201 4.350 -0.005 0.000 0.267 203 T C 1.859 176.488 174.700 -0.119 0.000 1.036 203 T CA 1.731 63.770 62.100 -0.101 0.000 1.148 203 T CB -0.333 68.461 68.868 -0.123 0.000 0.863 203 T HN 0.266 nan 8.240 nan 0.000 0.436 204 M N 1.117 120.610 119.600 -0.177 0.000 2.132 204 M HA -0.011 4.466 4.480 -0.005 0.000 0.263 204 M C 2.132 178.351 176.300 -0.135 0.000 1.065 204 M CA 1.309 56.512 55.300 -0.162 0.000 1.122 204 M CB -0.617 31.862 32.600 -0.202 0.000 1.365 204 M HN 0.060 nan 8.290 nan 0.000 0.411 205 V N 0.468 120.260 119.914 -0.203 0.000 2.343 205 V HA -0.284 3.833 4.120 -0.005 0.000 0.247 205 V C 2.430 178.493 176.094 -0.051 0.000 1.051 205 V CA 2.060 64.203 62.300 -0.261 0.000 1.036 205 V CB -0.862 30.710 31.823 -0.419 0.000 0.654 205 V HN 0.475 nan 8.190 nan 0.000 0.451 206 R N 0.044 120.521 120.500 -0.038 0.000 2.075 206 R HA -0.059 4.278 4.340 -0.005 0.000 0.232 206 R C 2.479 178.807 176.300 0.047 0.000 1.126 206 R CA 1.347 57.458 56.100 0.019 0.000 0.963 206 R CB -0.598 29.703 30.300 0.001 0.000 0.858 206 R HN 0.528 nan 8.270 nan 0.000 0.435 207 A N 0.848 123.681 122.820 0.021 0.000 1.908 207 A HA -0.129 4.188 4.320 -0.005 0.000 0.218 207 A C 2.346 179.984 177.584 0.089 0.000 1.181 207 A CA 1.505 53.566 52.037 0.040 0.000 0.627 207 A CB -0.511 18.493 19.000 0.007 0.000 0.818 207 A HN 0.117 nan 8.150 nan 0.000 0.445 208 V N 0.014 119.996 119.914 0.113 0.000 2.358 208 V HA -0.237 3.880 4.120 -0.005 0.000 0.246 208 V C 2.389 178.645 176.094 0.269 0.000 1.047 208 V CA 1.811 64.236 62.300 0.208 0.000 1.035 208 V CB -0.712 31.283 31.823 0.287 0.000 0.658 208 V HN 0.559 nan 8.190 nan 0.000 0.452 209 I N 0.765 121.489 120.570 0.256 0.000 2.127 209 I HA -0.307 3.860 4.170 -0.005 0.000 0.241 209 I C 2.484 178.739 176.117 0.230 0.000 1.075 209 I CA 2.343 63.793 61.300 0.250 0.000 1.334 209 I CB -0.556 37.564 38.000 0.200 0.000 1.040 209 I HN 0.411 nan 8.210 nan 0.000 0.405 210 N N 0.976 119.777 118.700 0.168 0.000 2.061 210 N HA -0.217 4.520 4.740 -0.005 0.000 0.193 210 N C 1.791 177.393 175.510 0.154 0.000 1.030 210 N CA 1.978 55.114 53.050 0.143 0.000 0.856 210 N CB -0.170 38.376 38.487 0.097 0.000 1.023 210 N HN 0.355 nan 8.380 nan 0.000 0.424 211 A N -0.837 122.076 122.820 0.155 0.000 1.902 211 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 211 A C 2.217 179.907 177.584 0.177 0.000 1.181 211 A CA 1.459 53.580 52.037 0.141 0.000 0.623 211 A CB -1.277 17.802 19.000 0.132 0.000 0.818 211 A HN 0.614 nan 8.150 nan 0.000 0.443 212 Y N 0.417 120.798 120.300 0.135 0.000 2.145 212 Y HA -0.149 4.399 4.550 -0.005 0.000 0.286 212 Y C 1.989 178.020 175.900 0.217 0.000 1.145 212 Y CA 1.993 60.187 58.100 0.157 0.000 1.148 212 Y CB -0.221 38.319 38.460 0.134 0.000 0.981 212 Y HN 0.208 nan 8.280 nan 0.000 0.507 213 L N -0.509 120.912 121.223 0.329 0.000 2.156 213 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 213 L C 2.269 179.296 176.870 0.262 0.000 1.095 213 L CA 0.869 55.891 54.840 0.304 0.000 0.770 213 L CB -0.491 41.733 42.059 0.276 0.000 0.914 213 L HN 0.307 nan 8.230 nan 0.000 0.439 214 L N -0.453 120.859 121.223 0.149 0.000 2.156 214 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 214 L C 1.701 178.559 176.870 -0.019 0.000 1.095 214 L CA 0.940 55.822 54.840 0.071 0.000 0.770 214 L CB -0.313 41.775 42.059 0.050 0.000 0.914 214 L HN 0.378 nan 8.230 nan 0.000 0.439 215 N N -0.902 117.771 118.700 -0.044 0.000 2.184 215 N HA -0.047 4.690 4.740 -0.005 0.000 0.206 215 N C 1.584 176.950 175.510 -0.241 0.000 1.151 215 N CA 0.106 53.075 53.050 -0.135 0.000 0.878 215 N CB 0.262 38.705 38.487 -0.074 0.000 1.014 215 N HN 0.516 nan 8.380 nan 0.000 0.512 216 W N 2.525 123.591 121.300 -0.390 0.000 2.325 216 W HA -0.120 4.537 4.660 -0.005 0.000 0.299 216 W C 1.117 177.471 176.519 -0.276 0.000 1.215 216 W CA 0.549 57.578 57.345 -0.527 0.000 1.244 216 W CB -0.771 28.243 29.460 -0.743 0.000 1.140 216 W HN -0.070 nan 8.180 nan 0.000 0.523 217 K N 0.830 120.555 120.400 -1.124 0.000 1.991 217 K HA -0.176 4.141 4.320 -0.005 0.000 0.212 217 K C 2.215 178.557 176.600 -0.429 0.000 1.049 217 K CA 2.054 57.750 56.287 -0.985 0.000 0.932 217 K CB -0.321 31.550 32.500 -1.049 0.000 0.717 217 K HN -0.040 nan 8.250 nan 0.000 0.441 218 K N 0.616 120.813 120.400 -0.338 0.000 2.211 218 K HA -0.103 4.214 4.320 -0.005 0.000 0.203 218 K C 2.050 178.564 176.600 -0.144 0.000 1.050 218 K CA 0.691 56.857 56.287 -0.201 0.000 0.945 218 K CB -0.164 32.235 32.500 -0.169 0.000 0.732 218 K HN 0.047 nan 8.250 nan 0.000 0.451 219 L N 1.147 122.287 121.223 -0.138 0.000 2.046 219 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 219 L C 2.110 178.968 176.870 -0.020 0.000 1.077 219 L CA 1.399 56.199 54.840 -0.067 0.000 0.747 219 L CB -0.428 41.596 42.059 -0.058 0.000 0.896 219 L HN 0.090 nan 8.230 nan 0.000 0.432 220 I N -1.448 119.117 120.570 -0.008 0.000 2.480 220 I HA -0.061 4.106 4.170 -0.005 0.000 0.251 220 I C 0.690 176.801 176.117 -0.010 0.000 1.124 220 I CA 0.797 62.118 61.300 0.034 0.000 1.444 220 I CB -0.582 37.487 38.000 0.114 0.000 1.098 220 I HN 0.315 nan 8.210 nan 0.000 0.428 221 Q N 1.436 121.199 119.800 -0.061 0.000 3.244 221 Q HA 0.218 4.555 4.340 -0.005 0.000 0.249 221 Q C -1.815 174.133 176.000 -0.088 0.000 0.951 221 Q CA -1.277 54.486 55.803 -0.067 0.000 0.740 221 Q CB 1.992 30.685 28.738 -0.076 0.000 1.334 221 Q HN 0.171 nan 8.270 nan 0.000 0.448 222 P HA -0.078 nan 4.420 nan 0.000 0.233 222 P C -0.166 177.089 177.300 -0.075 0.000 1.167 222 P CA 0.601 63.649 63.100 -0.087 0.000 0.770 222 P CB 0.549 32.197 31.700 -0.088 0.000 0.837 223 R N -0.017 120.446 120.500 -0.062 0.000 2.532 223 R HA 0.461 4.798 4.340 -0.005 0.000 0.297 223 R C -0.470 175.804 176.300 -0.043 0.000 0.984 223 R CA -0.366 55.705 56.100 -0.050 0.000 0.884 223 R CB 1.782 32.059 30.300 -0.040 0.000 1.182 223 R HN -0.076 nan 8.270 nan 0.000 0.442 224 T N -0.515 114.016 114.554 -0.039 0.000 2.833 224 T HA 0.610 4.957 4.350 -0.005 0.000 0.297 224 T C 0.244 174.940 174.700 -0.007 0.000 1.015 224 T CA -0.748 61.336 62.100 -0.027 0.000 0.963 224 T CB 1.963 70.809 68.868 -0.036 0.000 0.955 224 T HN 0.668 nan 8.240 nan 0.000 0.449 225 G N 1.602 110.402 108.800 0.001 0.000 3.356 225 G HA2 0.694 4.651 3.960 -0.005 0.000 0.178 225 G HA3 0.694 4.651 3.960 -0.005 0.000 0.178 225 G C -0.166 174.745 174.900 0.018 0.000 1.175 225 G CA -0.288 44.819 45.100 0.011 0.000 0.840 225 G HN 2.017 nan 8.290 nan 0.000 0.658 226 S N 0.351 116.045 115.700 -0.011 0.000 3.209 226 S HA -0.076 4.391 4.470 -0.005 0.000 0.787 226 S C -0.586 173.973 174.600 -0.069 0.000 0.904 226 S CA 0.531 58.697 58.200 -0.056 0.000 1.341 226 S CB -2.042 61.101 63.200 -0.095 0.000 1.100 226 S HN 1.451 nan 8.310 nan 0.000 0.534 227 D N 2.388 122.761 120.400 -0.046 0.000 2.399 227 D HA 0.262 4.899 4.640 -0.005 0.000 0.241 227 D C 0.932 177.179 176.300 -0.089 0.000 1.133 227 D CA -0.240 53.766 54.000 0.010 0.000 0.890 227 D CB 0.141 40.949 40.800 0.012 0.000 1.201 227 D HN 0.725 nan 8.370 nan 0.000 0.432 228 H N 0.565 119.627 119.070 -0.013 0.000 2.594 228 H HA 0.195 4.748 4.556 -0.005 0.000 0.279 228 H C 0.779 176.101 175.328 -0.010 0.000 1.042 228 H CA 0.031 56.072 56.048 -0.012 0.000 1.177 228 H CB 0.421 30.175 29.762 -0.013 0.000 1.524 228 H HN 0.387 nan 8.280 nan 0.000 0.537 229 M N 0.325 119.979 119.600 0.089 0.000 2.567 229 M HA 0.098 4.575 4.480 -0.005 0.000 0.261 229 M C 0.346 176.660 176.300 0.022 0.000 1.180 229 M CA 0.329 55.659 55.300 0.049 0.000 1.143 229 M CB 1.144 33.767 32.600 0.039 0.000 1.319 229 M HN -0.123 nan 8.290 nan 0.000 0.490 230 V N 0.002 119.922 119.914 0.010 0.000 2.713 230 V HA 0.545 4.662 4.120 -0.005 0.000 0.307 230 V C -0.087 176.001 176.094 -0.010 0.000 1.052 230 V CA -0.313 61.986 62.300 -0.002 0.000 0.967 230 V CB 1.839 33.659 31.823 -0.006 0.000 1.019 230 V HN 0.306 nan 8.190 nan 0.000 0.459 231 S N 0.000 115.695 115.700 -0.009 0.000 2.498 231 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 231 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 231 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517