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 3jrm_1_U DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGTDHMYS 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 0.000 176.604 176.600 0.007 0.000 0.988 4 K CA 0.000 56.290 56.287 0.006 0.000 0.838 4 K CB 0.000 32.503 32.500 0.005 0.000 1.064 5 R N 1.418 121.922 120.500 0.006 0.000 2.073 5 R HA 0.002 4.341 4.340 -0.001 0.000 0.229 5 R C 1.783 178.088 176.300 0.008 0.000 1.120 5 R CA 1.609 57.713 56.100 0.007 0.000 0.967 5 R CB -0.215 30.088 30.300 0.005 0.000 0.862 5 R HN 0.661 nan 8.270 nan 0.000 0.436 6 A N 1.491 124.314 122.820 0.006 0.000 1.908 6 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 6 A C 2.388 179.978 177.584 0.009 0.000 1.181 6 A CA 1.812 53.853 52.037 0.006 0.000 0.627 6 A CB -0.753 18.249 19.000 0.004 0.000 0.818 6 A HN 0.403 nan 8.150 nan 0.000 0.445 7 A N -0.378 122.447 122.820 0.009 0.000 1.902 7 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 7 A C 2.188 179.781 177.584 0.015 0.000 1.181 7 A CA 1.521 53.565 52.037 0.011 0.000 0.623 7 A CB -0.586 18.420 19.000 0.009 0.000 0.818 7 A HN 0.483 nan 8.150 nan 0.000 0.443 8 L N -0.553 120.679 121.223 0.015 0.000 1.994 8 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 8 L C 2.538 179.421 176.870 0.022 0.000 1.071 8 L CA 1.506 56.357 54.840 0.018 0.000 0.745 8 L CB -0.515 41.553 42.059 0.016 0.000 0.892 8 L HN 0.389 nan 8.230 nan 0.000 0.431 9 I N -0.722 119.860 120.570 0.019 0.000 2.163 9 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 9 I C 2.674 178.807 176.117 0.027 0.000 1.085 9 I CA 1.166 62.479 61.300 0.021 0.000 1.347 9 I CB -0.274 37.736 38.000 0.016 0.000 1.044 9 I HN 0.340 nan 8.210 nan 0.000 0.408 10 Q N 1.182 120.995 119.800 0.023 0.000 2.084 10 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 10 Q C 1.887 177.906 176.000 0.032 0.000 0.978 10 Q CA 1.706 57.524 55.803 0.024 0.000 0.844 10 Q CB -0.251 28.498 28.738 0.017 0.000 0.898 10 Q HN 0.429 nan 8.270 nan 0.000 0.426 11 N N -0.236 118.483 118.700 0.032 0.000 2.084 11 N HA -0.136 4.603 4.740 -0.001 0.000 0.190 11 N C 1.742 177.289 175.510 0.062 0.000 1.030 11 N CA 1.092 54.165 53.050 0.039 0.000 0.849 11 N CB -0.476 38.032 38.487 0.034 0.000 1.012 11 N HN 0.255 nan 8.380 nan 0.000 0.423 12 L N 0.898 122.162 121.223 0.067 0.000 1.990 12 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 12 L C 2.457 179.402 176.870 0.125 0.000 1.072 12 L CA 1.466 56.363 54.840 0.096 0.000 0.755 12 L CB -0.208 41.886 42.059 0.058 0.000 0.889 12 L HN 0.198 nan 8.230 nan 0.000 0.432 13 R N -0.654 119.896 120.500 0.085 0.000 2.115 13 R HA -0.116 4.223 4.340 -0.001 0.000 0.226 13 R C 1.819 178.168 176.300 0.082 0.000 1.100 13 R CA 1.121 57.273 56.100 0.087 0.000 0.980 13 R CB -0.241 30.093 30.300 0.057 0.000 0.875 13 R HN 0.367 nan 8.270 nan 0.000 0.445 14 D N 0.197 120.632 120.400 0.058 0.000 2.178 14 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 14 D C 1.855 178.165 176.300 0.016 0.000 0.974 14 D CA 1.651 55.671 54.000 0.033 0.000 0.841 14 D CB -0.072 40.740 40.800 0.020 0.000 0.953 14 D HN 0.215 nan 8.370 nan 0.000 0.478 15 S N -1.285 114.438 115.700 0.038 0.000 2.496 15 S HA -0.058 4.411 4.470 -0.001 0.000 0.224 15 S C 0.433 174.919 174.600 -0.190 0.000 0.996 15 S CA 0.020 58.191 58.200 -0.048 0.000 0.927 15 S CB -0.135 63.070 63.200 0.010 0.000 0.774 15 S HN 0.171 nan 8.310 nan 0.000 0.524 16 Y N 2.703 123.007 120.300 0.006 0.000 2.705 16 Y HA 0.397 4.946 4.550 -0.001 0.000 0.355 16 Y C 0.585 176.494 175.900 0.014 0.000 1.039 16 Y CA -0.839 57.264 58.100 0.005 0.000 1.233 16 Y CB 0.914 39.377 38.460 0.006 0.000 1.103 16 Y HN 0.262 nan 8.280 nan 0.000 0.624 17 T N -3.245 111.360 114.554 0.086 0.000 2.884 17 T HA 0.178 4.527 4.350 -0.001 0.000 0.277 17 T C 1.126 175.878 174.700 0.088 0.000 0.976 17 T CA -0.625 61.520 62.100 0.075 0.000 0.956 17 T CB 1.456 70.342 68.868 0.029 0.000 1.113 17 T HN 0.422 nan 8.240 nan 0.000 0.554 18 E N 0.144 120.398 120.200 0.091 0.000 2.265 18 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 18 E C 1.823 178.464 176.600 0.068 0.000 0.996 18 E CA 1.341 57.810 56.400 0.115 0.000 0.832 18 E CB -0.665 29.103 29.700 0.112 0.000 0.756 18 E HN 0.823 nan 8.360 nan 0.000 0.491 19 T N -0.260 114.308 114.554 0.025 0.000 2.904 19 T HA -0.054 4.295 4.350 -0.001 0.000 0.267 19 T C 2.045 176.755 174.700 0.017 0.000 1.059 19 T CA 1.123 63.240 62.100 0.029 0.000 1.137 19 T CB -0.094 68.773 68.868 -0.002 0.000 0.879 19 T HN 0.075 nan 8.240 nan 0.000 0.467 20 S N 2.480 118.175 115.700 -0.008 0.000 2.356 20 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 20 S C 2.547 177.095 174.600 -0.088 0.000 1.032 20 S CA 1.414 59.585 58.200 -0.048 0.000 1.005 20 S CB -0.537 62.646 63.200 -0.029 0.000 0.867 20 S HN 0.750 nan 8.310 nan 0.000 0.449 21 S N 1.390 117.058 115.700 -0.053 0.000 2.406 21 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 21 S C 1.603 175.978 174.600 -0.374 0.000 1.020 21 S CA 0.586 58.664 58.200 -0.204 0.000 0.965 21 S CB -0.675 62.497 63.200 -0.046 0.000 0.798 21 S HN 0.414 nan 8.310 nan 0.000 0.488 22 F N 3.150 122.912 119.950 -0.313 0.000 2.146 22 F HA 0.198 4.724 4.527 -0.001 0.000 0.298 22 F C 2.535 178.156 175.800 -0.297 0.000 1.096 22 F CA 0.330 58.140 58.000 -0.317 0.000 1.275 22 F CB -0.987 37.884 39.000 -0.214 0.000 1.008 22 F HN 0.252 nan 8.300 nan 0.000 0.480 23 A N -0.046 122.616 122.820 -0.263 0.000 1.892 23 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 23 A C 2.341 179.674 177.584 -0.419 0.000 1.188 23 A CA 2.407 54.260 52.037 -0.307 0.000 0.631 23 A CB -1.453 17.442 19.000 -0.176 0.000 0.822 23 A HN 0.259 nan 8.150 nan 0.000 0.447 24 V N 0.414 120.035 119.914 -0.488 0.000 2.295 24 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 24 V C 2.428 177.998 176.094 -0.872 0.000 1.049 24 V CA 1.744 63.625 62.300 -0.698 0.000 1.024 24 V CB -0.655 30.666 31.823 -0.837 0.000 0.648 24 V HN 0.526 nan 8.190 nan 0.000 0.447 25 I N -0.029 120.058 120.570 -0.805 0.000 2.315 25 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 25 I C 2.513 178.368 176.117 -0.437 0.000 1.117 25 I CA 1.516 62.450 61.300 -0.610 0.000 1.404 25 I CB -1.096 36.562 38.000 -0.570 0.000 1.071 25 I HN 0.473 nan 8.210 nan 0.000 0.419 26 E N 0.382 120.215 120.200 -0.611 0.000 2.077 26 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 26 E C 2.028 178.493 176.600 -0.225 0.000 0.989 26 E CA 1.252 57.377 56.400 -0.458 0.000 0.800 26 E CB 0.030 29.395 29.700 -0.559 0.000 0.746 26 E HN 0.334 nan 8.360 nan 0.000 0.452 27 E N 0.344 120.416 120.200 -0.213 0.000 2.051 27 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 27 E C 1.577 178.237 176.600 0.101 0.000 0.991 27 E CA 1.280 57.638 56.400 -0.069 0.000 0.799 27 E CB -0.300 29.346 29.700 -0.089 0.000 0.748 27 E HN 0.259 nan 8.360 nan 0.000 0.449 28 W N 0.748 121.965 121.300 -0.139 0.000 2.338 28 W HA -0.018 4.641 4.660 -0.001 0.000 0.304 28 W C 2.493 178.960 176.519 -0.087 0.000 1.212 28 W CA 1.426 58.708 57.345 -0.104 0.000 1.264 28 W CB -1.349 28.046 29.460 -0.109 0.000 1.142 28 W HN 0.277 nan 8.180 nan 0.000 0.512 29 A N -0.405 122.485 122.820 0.116 0.000 1.969 29 A HA 0.121 4.440 4.320 -0.001 0.000 0.218 29 A C 2.041 179.639 177.584 0.023 0.000 1.169 29 A CA 2.429 54.494 52.037 0.047 0.000 0.635 29 A CB -0.820 18.181 19.000 0.001 0.000 0.810 29 A HN 0.127 nan 8.150 nan 0.000 0.445 30 A N -1.111 121.716 122.820 0.012 0.000 2.666 30 A HA 0.469 4.789 4.320 -0.001 0.000 0.221 30 A C 2.322 179.913 177.584 0.011 0.000 2.097 30 A CA 1.008 53.046 52.037 0.002 0.000 0.835 30 A CB -1.388 17.601 19.000 -0.018 0.000 1.409 30 A HN 0.672 nan 8.150 nan 0.000 0.531 31 G N -0.636 108.171 108.800 0.012 0.000 2.491 31 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 31 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 31 G C 1.511 176.423 174.900 0.020 0.000 1.180 31 G CA 2.076 47.185 45.100 0.015 0.000 0.774 31 G HN 0.478 nan 8.290 nan 0.000 0.562 32 T N 1.333 115.913 114.554 0.043 0.000 2.684 32 T HA -0.056 4.293 4.350 -0.001 0.000 0.267 32 T C 2.443 177.126 174.700 -0.029 0.000 1.036 32 T CA 1.125 63.231 62.100 0.011 0.000 1.148 32 T CB -0.258 68.616 68.868 0.011 0.000 0.863 32 T HN 0.142 nan 8.240 nan 0.000 0.436 33 L N 0.601 121.812 121.223 -0.021 0.000 2.131 33 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 33 L C 2.985 179.847 176.870 -0.014 0.000 1.092 33 L CA 1.188 56.010 54.840 -0.029 0.000 0.759 33 L CB -0.491 41.557 42.059 -0.018 0.000 0.903 33 L HN 0.306 nan 8.230 nan 0.000 0.435 34 Q N -0.368 119.430 119.800 -0.004 0.000 2.046 34 Q HA -0.262 4.077 4.340 -0.001 0.000 0.200 34 Q C 2.128 178.129 176.000 0.001 0.000 0.975 34 Q CA 1.748 57.551 55.803 -0.001 0.000 0.836 34 Q CB 0.028 28.767 28.738 0.002 0.000 0.896 34 Q HN 0.345 nan 8.270 nan 0.000 0.428 35 E N 1.047 121.248 120.200 0.002 0.000 2.058 35 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 35 E C 1.701 178.310 176.600 0.014 0.000 0.997 35 E CA 1.254 57.659 56.400 0.007 0.000 0.801 35 E CB -0.334 29.369 29.700 0.005 0.000 0.746 35 E HN 0.346 nan 8.360 nan 0.000 0.450 36 I N 0.747 121.321 120.570 0.006 0.000 2.208 36 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 36 I C 2.576 178.704 176.117 0.018 0.000 1.097 36 I CA 1.403 62.716 61.300 0.022 0.000 1.363 36 I CB -0.379 37.619 38.000 -0.004 0.000 1.051 36 I HN 0.200 nan 8.210 nan 0.000 0.413 37 E N 0.913 121.115 120.200 0.004 0.000 2.058 37 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 37 E C 2.249 178.851 176.600 0.003 0.000 0.997 37 E CA 1.707 58.107 56.400 -0.000 0.000 0.801 37 E CB -0.392 29.307 29.700 -0.002 0.000 0.746 37 E HN 0.587 nan 8.360 nan 0.000 0.450 38 G N 1.196 110.001 108.800 0.008 0.000 2.418 38 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 38 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 38 G C 1.733 176.641 174.900 0.013 0.000 1.158 38 G CA 0.742 45.848 45.100 0.010 0.000 0.771 38 G HN 0.214 nan 8.290 nan 0.000 0.545 39 I N 1.389 121.974 120.570 0.025 0.000 2.286 39 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 39 I C 3.269 179.386 176.117 -0.000 0.000 1.115 39 I CA 0.909 62.229 61.300 0.033 0.000 1.392 39 I CB -0.178 37.877 38.000 0.090 0.000 1.065 39 I HN 0.254 nan 8.210 nan 0.000 0.418 40 A N 0.624 123.439 122.820 -0.009 0.000 1.902 40 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 40 A C 2.316 179.884 177.584 -0.027 0.000 1.181 40 A CA 1.454 53.471 52.037 -0.033 0.000 0.623 40 A CB -0.273 18.710 19.000 -0.029 0.000 0.818 40 A HN 0.199 nan 8.150 nan 0.000 0.443 41 K N -0.191 120.202 120.400 -0.012 0.000 2.062 41 K HA 0.074 4.393 4.320 -0.001 0.000 0.205 41 K C 2.323 178.923 176.600 -0.001 0.000 1.051 41 K CA 1.178 57.461 56.287 -0.006 0.000 0.941 41 K CB -0.901 31.598 32.500 -0.001 0.000 0.719 41 K HN 0.415 nan 8.250 nan 0.000 0.440 42 A N 1.848 124.669 122.820 0.002 0.000 1.873 42 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 42 A C 2.453 180.039 177.584 0.004 0.000 1.193 42 A CA 2.612 54.653 52.037 0.005 0.000 0.629 42 A CB -0.803 18.202 19.000 0.008 0.000 0.826 42 A HN 0.321 nan 8.150 nan 0.000 0.447 43 A N -0.508 122.306 122.820 -0.010 0.000 1.902 43 A HA 0.185 4.505 4.320 -0.001 0.000 0.217 43 A C 2.508 180.098 177.584 0.011 0.000 1.181 43 A CA 2.130 54.158 52.037 -0.016 0.000 0.623 43 A CB -0.999 17.965 19.000 -0.060 0.000 0.818 43 A HN 1.140 nan 8.150 nan 0.000 0.443 44 A N -0.780 122.038 122.820 -0.003 0.000 1.930 44 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 44 A C 2.068 179.691 177.584 0.064 0.000 1.175 44 A CA 1.636 53.682 52.037 0.015 0.000 0.627 44 A CB -0.411 18.580 19.000 -0.014 0.000 0.815 44 A HN 0.546 nan 8.150 nan 0.000 0.443 45 E N 0.104 120.328 120.200 0.041 0.000 2.028 45 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 45 E C 2.318 178.948 176.600 0.051 0.000 0.988 45 E CA 1.139 57.563 56.400 0.041 0.000 0.799 45 E CB -0.275 29.440 29.700 0.024 0.000 0.755 45 E HN 0.482 nan 8.360 nan 0.000 0.447 46 A N 1.218 124.068 122.820 0.050 0.000 1.940 46 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 46 A C 2.154 179.781 177.584 0.070 0.000 1.176 46 A CA 1.821 53.887 52.037 0.050 0.000 0.631 46 A CB -1.015 18.006 19.000 0.035 0.000 0.814 46 A HN 0.453 nan 8.150 nan 0.000 0.446 47 H N -0.352 118.718 119.070 0.001 0.000 2.387 47 H HA -0.120 4.435 4.556 -0.001 0.000 0.299 47 H C 2.266 177.599 175.328 0.007 0.000 1.090 47 H CA 1.713 57.762 56.048 0.001 0.000 1.332 47 H CB -0.305 29.449 29.762 -0.014 0.000 1.386 47 H HN 0.442 nan 8.280 nan 0.000 0.516 48 G N 0.252 109.091 108.800 0.065 0.000 2.404 48 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.215 48 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.215 48 G C 1.960 176.849 174.900 -0.018 0.000 1.174 48 G CA 0.916 46.027 45.100 0.018 0.000 0.780 48 G HN 0.331 nan 8.290 nan 0.000 0.537 49 V N 1.161 121.078 119.914 0.004 0.000 2.282 49 V HA -0.208 3.911 4.120 -0.001 0.000 0.249 49 V C 2.797 178.899 176.094 0.014 0.000 1.057 49 V CA 1.835 64.143 62.300 0.013 0.000 1.032 49 V CB -0.380 31.459 31.823 0.026 0.000 0.645 49 V HN 0.398 nan 8.190 nan 0.000 0.447 50 I N -0.607 119.957 120.570 -0.009 0.000 2.353 50 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 50 I C 2.705 178.778 176.117 -0.074 0.000 1.119 50 I CA 1.427 62.731 61.300 0.007 0.000 1.417 50 I CB -0.445 37.540 38.000 -0.024 0.000 1.078 50 I HN 0.201 nan 8.210 nan 0.000 0.421 51 R N 1.310 121.705 120.500 -0.175 0.000 2.105 51 R HA -0.173 4.166 4.340 -0.001 0.000 0.239 51 R C 1.347 177.607 176.300 -0.067 0.000 1.135 51 R CA 1.647 57.645 56.100 -0.170 0.000 0.967 51 R CB -0.191 29.991 30.300 -0.197 0.000 0.861 51 R HN 0.349 nan 8.270 nan 0.000 0.442 52 N N 0.449 119.130 118.700 -0.030 0.000 2.449 52 N HA 0.011 4.750 4.740 -0.001 0.000 0.191 52 N C -0.534 174.995 175.510 0.031 0.000 1.161 52 N CA 0.331 53.382 53.050 0.001 0.000 0.863 52 N CB 0.559 39.050 38.487 0.006 0.000 0.980 52 N HN 0.058 nan 8.380 nan 0.000 0.458 53 S N -0.334 115.406 115.700 0.066 0.000 2.565 53 S HA 0.409 4.878 4.470 -0.001 0.000 0.290 53 S C 0.239 174.939 174.600 0.167 0.000 1.150 53 S CA -0.531 57.755 58.200 0.142 0.000 1.058 53 S CB 1.933 65.305 63.200 0.286 0.000 1.032 53 S HN 0.000 nan 8.310 nan 0.000 0.510 54 T N 2.993 117.644 114.554 0.162 0.000 2.771 54 T HA 0.415 4.764 4.350 -0.001 0.000 0.281 54 T C -1.163 173.691 174.700 0.256 0.000 0.982 54 T CA -0.207 61.992 62.100 0.165 0.000 0.978 54 T CB 0.190 69.107 68.868 0.082 0.000 0.930 54 T HN 0.380 nan 8.240 nan 0.000 0.447 55 Y N 1.582 121.880 120.300 -0.003 0.000 2.323 55 Y HA 0.625 5.174 4.550 -0.002 0.000 0.331 55 Y C 0.826 176.726 175.900 -0.000 0.000 1.092 55 Y CA -0.695 57.405 58.100 0.000 0.000 1.150 55 Y CB 1.439 39.901 38.460 0.003 0.000 1.200 55 Y HN 0.829 nan 8.280 nan 0.000 0.472 56 G N 2.134 110.966 108.800 0.054 0.000 3.013 56 G HA2 0.263 4.222 3.960 -0.001 0.000 0.278 56 G HA3 0.263 4.222 3.960 -0.001 0.000 0.278 56 G C 0.536 175.443 174.900 0.011 0.000 1.353 56 G CA -0.816 44.303 45.100 0.033 0.000 1.043 56 G HN 0.605 nan 8.290 nan 0.000 0.523 57 R N -0.580 119.925 120.500 0.009 0.000 2.154 57 R HA -0.172 4.168 4.340 -0.001 0.000 0.248 57 R C 2.581 178.866 176.300 -0.025 0.000 1.155 57 R CA 1.920 58.020 56.100 -0.000 0.000 0.979 57 R CB -0.585 29.715 30.300 -0.000 0.000 0.869 57 R HN 0.523 nan 8.270 nan 0.000 0.452 58 A N 0.719 123.513 122.820 -0.043 0.000 1.927 58 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 58 A C 1.989 179.517 177.584 -0.093 0.000 1.185 58 A CA 1.762 53.761 52.037 -0.063 0.000 0.639 58 A CB -0.428 18.529 19.000 -0.071 0.000 0.820 58 A HN 0.385 nan 8.150 nan 0.000 0.451 59 Q N -0.735 118.978 119.800 -0.145 0.000 2.297 59 Q HA 0.171 4.510 4.340 -0.001 0.000 0.204 59 Q C 2.059 178.009 176.000 -0.084 0.000 0.962 59 Q CA 1.248 56.920 55.803 -0.218 0.000 0.879 59 Q CB -0.571 27.834 28.738 -0.554 0.000 0.947 59 Q HN 0.673 nan 8.270 nan 0.000 0.462 60 A N 0.051 122.852 122.820 -0.032 0.000 2.167 60 A HA -0.092 4.227 4.320 -0.001 0.000 0.214 60 A C 1.535 179.105 177.584 -0.023 0.000 1.151 60 A CA 0.830 52.862 52.037 -0.008 0.000 0.735 60 A CB -0.065 18.938 19.000 0.005 0.000 0.802 60 A HN 0.296 nan 8.150 nan 0.000 0.467 61 E N -1.062 119.118 120.200 -0.033 0.000 2.447 61 E HA 0.108 4.457 4.350 -0.001 0.000 0.195 61 E C 0.373 176.956 176.600 -0.029 0.000 1.028 61 E CA 0.211 56.594 56.400 -0.029 0.000 0.876 61 E CB 0.262 29.944 29.700 -0.029 0.000 0.885 61 E HN 0.437 nan 8.360 nan 0.000 0.500 62 K N 0.131 120.511 120.400 -0.034 0.000 2.468 62 K HA 0.322 4.641 4.320 -0.001 0.000 0.252 62 K C -1.314 175.278 176.600 -0.012 0.000 0.932 62 K CA -0.473 55.799 56.287 -0.024 0.000 0.794 62 K CB 2.014 34.496 32.500 -0.030 0.000 1.241 62 K HN -0.205 nan 8.250 nan 0.000 0.428 63 S N 4.449 120.153 115.700 0.005 0.000 2.439 63 S HA 0.273 4.742 4.470 -0.001 0.000 0.282 63 S C -2.450 172.190 174.600 0.068 0.000 1.170 63 S CA -1.110 57.115 58.200 0.042 0.000 1.054 63 S CB 0.698 63.923 63.200 0.043 0.000 0.956 63 S HN 0.413 nan 8.310 nan 0.000 0.490 64 P HA 0.117 nan 4.420 nan 0.000 0.261 64 P C 0.315 177.653 177.300 0.064 0.000 1.203 64 P CA 0.052 63.196 63.100 0.073 0.000 0.767 64 P CB 0.388 32.150 31.700 0.102 0.000 0.785 65 E N 1.846 122.068 120.200 0.036 0.000 2.268 65 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 65 E C 1.695 178.305 176.600 0.017 0.000 0.995 65 E CA 0.639 57.056 56.400 0.028 0.000 0.836 65 E CB 0.101 29.812 29.700 0.019 0.000 0.763 65 E HN 0.580 nan 8.360 nan 0.000 0.491 66 Q N 0.548 120.358 119.800 0.015 0.000 2.084 66 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 66 Q C 2.164 178.157 176.000 -0.012 0.000 0.978 66 Q CA 1.057 56.864 55.803 0.007 0.000 0.844 66 Q CB 0.096 28.842 28.738 0.013 0.000 0.898 66 Q HN 0.315 nan 8.270 nan 0.000 0.426 67 L N 0.144 121.351 121.223 -0.027 0.000 2.072 67 L HA -0.167 4.172 4.340 -0.001 0.000 0.205 67 L C 2.433 179.209 176.870 -0.156 0.000 1.079 67 L CA 0.737 55.507 54.840 -0.117 0.000 0.752 67 L CB -0.573 41.370 42.059 -0.192 0.000 0.906 67 L HN 0.298 nan 8.230 nan 0.000 0.436 68 L N 0.080 121.258 121.223 -0.075 0.000 2.079 68 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 68 L C 2.701 179.562 176.870 -0.015 0.000 1.081 68 L CA 1.381 56.203 54.840 -0.030 0.000 0.752 68 L CB -1.092 40.989 42.059 0.037 0.000 0.896 68 L HN 0.300 nan 8.230 nan 0.000 0.433 69 G N -0.499 108.296 108.800 -0.008 0.000 2.404 69 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.215 69 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.215 69 G C 1.604 176.510 174.900 0.010 0.000 1.174 69 G CA 0.811 45.915 45.100 0.006 0.000 0.780 69 G HN 0.162 nan 8.290 nan 0.000 0.537 70 V N 0.990 120.900 119.914 -0.007 0.000 2.287 70 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 70 V C 2.950 179.060 176.094 0.025 0.000 1.053 70 V CA 1.645 63.946 62.300 0.002 0.000 1.027 70 V CB -0.458 31.352 31.823 -0.023 0.000 0.646 70 V HN 0.336 nan 8.190 nan 0.000 0.447 71 L N -0.538 120.679 121.223 -0.010 0.000 2.046 71 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 71 L C 2.615 179.540 176.870 0.092 0.000 1.077 71 L CA 1.636 56.499 54.840 0.038 0.000 0.747 71 L CB -0.559 41.474 42.059 -0.044 0.000 0.896 71 L HN 0.341 nan 8.230 nan 0.000 0.432 72 Q N 0.343 120.177 119.800 0.056 0.000 2.167 72 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 72 Q C 2.224 178.265 176.000 0.067 0.000 0.970 72 Q CA 1.489 57.328 55.803 0.059 0.000 0.855 72 Q CB -0.110 28.654 28.738 0.042 0.000 0.911 72 Q HN 0.247 nan 8.270 nan 0.000 0.438 73 R N -1.430 119.114 120.500 0.074 0.000 2.090 73 R HA -0.149 4.190 4.340 -0.001 0.000 0.228 73 R C 1.940 178.302 176.300 0.103 0.000 1.110 73 R CA 1.217 57.361 56.100 0.074 0.000 0.973 73 R CB -0.343 29.995 30.300 0.064 0.000 0.869 73 R HN 0.387 nan 8.270 nan 0.000 0.440 74 Y N 1.345 121.647 120.300 0.002 0.000 2.200 74 Y HA -0.232 4.317 4.550 -0.002 0.000 0.290 74 Y C 2.328 178.232 175.900 0.005 0.000 1.137 74 Y CA 2.056 60.155 58.100 -0.002 0.000 1.163 74 Y CB -0.306 38.151 38.460 -0.006 0.000 0.988 74 Y HN 0.147 nan 8.280 nan 0.000 0.518 75 Q N -0.172 119.617 119.800 -0.019 0.000 2.170 75 Q HA -0.201 4.138 4.340 -0.001 0.000 0.203 75 Q C 1.451 177.415 176.000 -0.060 0.000 0.976 75 Q CA 1.932 57.679 55.803 -0.093 0.000 0.858 75 Q CB -0.077 28.670 28.738 0.015 0.000 0.907 75 Q HN 0.460 nan 8.270 nan 0.000 0.433 76 D N 0.329 120.729 120.400 -0.000 0.000 2.117 76 D HA -0.144 4.495 4.640 -0.001 0.000 0.198 76 D C 1.862 178.165 176.300 0.005 0.000 0.982 76 D CA 0.700 54.733 54.000 0.054 0.000 0.828 76 D CB -0.175 40.657 40.800 0.054 0.000 0.967 76 D HN 0.250 nan 8.370 nan 0.000 0.464 77 L N 0.550 121.736 121.223 -0.063 0.000 1.994 77 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 77 L C 2.256 179.041 176.870 -0.141 0.000 1.071 77 L CA 1.611 56.393 54.840 -0.096 0.000 0.745 77 L CB -0.442 41.557 42.059 -0.099 0.000 0.892 77 L HN 0.034 nan 8.230 nan 0.000 0.431 78 C N -0.468 118.662 119.300 -0.283 0.000 2.401 78 C HA -0.265 4.194 4.460 -0.001 0.000 0.276 78 C C 2.686 177.659 174.990 -0.028 0.000 1.233 78 C CA 1.315 60.180 59.018 -0.254 0.000 1.753 78 C CB -1.685 25.788 27.740 -0.445 0.000 2.029 78 C HN 0.720 nan 8.230 nan 0.000 0.478 79 H N 1.005 120.011 119.070 -0.107 0.000 2.319 79 H HA -0.145 4.411 4.556 -0.001 0.000 0.299 79 H C 1.971 177.335 175.328 0.061 0.000 1.092 79 H CA 1.725 57.758 56.048 -0.025 0.000 1.302 79 H CB -0.100 29.645 29.762 -0.028 0.000 1.373 79 H HN 0.465 nan 8.280 nan 0.000 0.497 80 N N 0.460 119.116 118.700 -0.073 0.000 2.142 80 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 80 N C 2.179 177.740 175.510 0.086 0.000 1.023 80 N CA 1.116 54.113 53.050 -0.089 0.000 0.852 80 N CB -0.448 37.998 38.487 -0.068 0.000 0.998 80 N HN 0.196 nan 8.380 nan 0.000 0.424 81 V N 0.941 120.910 119.914 0.091 0.000 2.407 81 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 81 V C 2.059 178.296 176.094 0.238 0.000 1.055 81 V CA 1.366 63.750 62.300 0.140 0.000 1.049 81 V CB -0.705 31.039 31.823 -0.130 0.000 0.662 81 V HN 0.273 nan 8.190 nan 0.000 0.455 82 Y N 0.023 120.368 120.300 0.075 0.000 2.145 82 Y HA -0.300 4.249 4.550 -0.001 0.000 0.286 82 Y C 2.600 178.575 175.900 0.124 0.000 1.145 82 Y CA 2.209 60.368 58.100 0.099 0.000 1.148 82 Y CB -0.402 38.109 38.460 0.085 0.000 0.981 82 Y HN 0.244 nan 8.280 nan 0.000 0.507 83 C N 0.210 119.699 119.300 0.314 0.000 2.440 83 C HA -0.164 4.295 4.460 -0.001 0.000 0.278 83 C C 2.567 177.616 174.990 0.098 0.000 1.295 83 C CA 1.258 60.396 59.018 0.200 0.000 1.738 83 C CB -1.069 26.757 27.740 0.143 0.000 1.987 83 C HN 0.630 nan 8.230 nan 0.000 0.492 84 Q N 0.769 120.645 119.800 0.126 0.000 2.079 84 Q HA -0.080 4.259 4.340 -0.001 0.000 0.200 84 Q C 2.537 178.544 176.000 0.012 0.000 0.974 84 Q CA 1.652 57.492 55.803 0.062 0.000 0.840 84 Q CB -0.347 28.493 28.738 0.170 0.000 0.898 84 Q HN 0.707 nan 8.270 nan 0.000 0.430 85 A N 1.349 124.284 122.820 0.191 0.000 1.917 85 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 85 A C 1.905 179.468 177.584 -0.035 0.000 1.182 85 A CA 1.477 53.597 52.037 0.139 0.000 0.633 85 A CB -0.384 18.699 19.000 0.139 0.000 0.819 85 A HN 0.225 nan 8.150 nan 0.000 0.448 86 E N -0.536 119.608 120.200 -0.092 0.000 2.268 86 E HA -0.096 4.253 4.350 -0.001 0.000 0.195 86 E C 2.030 178.593 176.600 -0.061 0.000 0.995 86 E CA 1.395 57.731 56.400 -0.107 0.000 0.836 86 E CB -0.519 29.113 29.700 -0.113 0.000 0.763 86 E HN 0.647 nan 8.360 nan 0.000 0.491 87 T N 1.576 116.116 114.554 -0.023 0.000 2.737 87 T HA -0.068 4.281 4.350 -0.001 0.000 0.265 87 T C 2.112 176.806 174.700 -0.010 0.000 1.038 87 T CA 0.808 62.927 62.100 0.033 0.000 1.144 87 T CB -0.118 68.772 68.868 0.036 0.000 0.866 87 T HN 0.137 nan 8.240 nan 0.000 0.434 88 I N 0.650 121.174 120.570 -0.077 0.000 2.252 88 I HA -0.154 4.016 4.170 -0.001 0.000 0.245 88 I C 2.804 178.926 176.117 0.007 0.000 1.102 88 I CA 1.261 62.529 61.300 -0.054 0.000 1.385 88 I CB -0.393 37.535 38.000 -0.121 0.000 1.064 88 I HN 0.118 nan 8.210 nan 0.000 0.414 89 R N 0.232 120.722 120.500 -0.017 0.000 2.091 89 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 89 R C 2.346 178.621 176.300 -0.042 0.000 1.136 89 R CA 1.999 58.090 56.100 -0.015 0.000 0.959 89 R CB -0.525 29.753 30.300 -0.037 0.000 0.856 89 R HN 0.331 nan 8.270 nan 0.000 0.437 90 T N 0.349 114.843 114.554 -0.101 0.000 2.821 90 T HA -0.075 4.274 4.350 -0.001 0.000 0.267 90 T C 1.916 176.552 174.700 -0.106 0.000 1.046 90 T CA 1.131 63.111 62.100 -0.199 0.000 1.139 90 T CB -0.066 68.495 68.868 -0.512 0.000 0.871 90 T HN -0.007 nan 8.240 nan 0.000 0.454 91 V N 1.329 121.239 119.914 -0.006 0.000 2.343 91 V HA -0.145 3.975 4.120 -0.001 0.000 0.247 91 V C 2.310 178.443 176.094 0.065 0.000 1.051 91 V CA 1.549 63.898 62.300 0.082 0.000 1.036 91 V CB -0.538 31.369 31.823 0.139 0.000 0.654 91 V HN 0.479 nan 8.190 nan 0.000 0.451 92 I N 0.266 120.870 120.570 0.057 0.000 2.193 92 I HA -0.151 4.018 4.170 -0.001 0.000 0.240 92 I C 2.691 178.812 176.117 0.006 0.000 1.084 92 I CA 1.382 62.705 61.300 0.039 0.000 1.365 92 I CB -0.701 37.327 38.000 0.046 0.000 1.064 92 I HN 0.245 nan 8.210 nan 0.000 0.410 93 A N 1.525 124.345 122.820 -0.001 0.000 1.940 93 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 93 A C 2.271 179.852 177.584 -0.005 0.000 1.176 93 A CA 1.915 53.951 52.037 -0.002 0.000 0.631 93 A CB -1.041 17.955 19.000 -0.007 0.000 0.814 93 A HN 0.647 nan 8.150 nan 0.000 0.446 94 I N -4.480 116.082 120.570 -0.014 0.000 3.444 94 I HA 0.065 4.234 4.170 -0.001 0.000 0.287 94 I C 1.423 177.544 176.117 0.007 0.000 1.302 94 I CA 0.794 62.091 61.300 -0.005 0.000 1.368 94 I CB -0.143 37.851 38.000 -0.010 0.000 1.048 94 I HN 0.130 nan 8.210 nan 0.000 0.487 95 R N 0.839 121.342 120.500 0.005 0.000 2.472 95 R HA 0.446 4.785 4.340 -0.001 0.000 0.279 95 R C 0.171 176.458 176.300 -0.021 0.000 0.953 95 R CA -0.359 55.741 56.100 -0.000 0.000 1.088 95 R CB 0.606 30.911 30.300 0.009 0.000 1.197 95 R HN 0.298 nan 8.270 nan 0.000 0.536 96 I N 4.570 125.125 120.570 -0.025 0.000 2.581 96 I HA 0.017 4.186 4.170 -0.001 0.000 0.285 96 I C -1.539 174.572 176.117 -0.011 0.000 1.129 96 I CA -1.296 59.979 61.300 -0.041 0.000 1.397 96 I CB 0.404 38.393 38.000 -0.017 0.000 1.399 96 I HN -0.100 nan 8.210 nan 0.000 0.537 97 P HA 0.077 nan 4.420 nan 0.000 0.277 97 P C -0.383 176.928 177.300 0.019 0.000 1.271 97 P CA -0.650 62.445 63.100 -0.008 0.000 0.795 97 P CB 0.464 32.148 31.700 -0.027 0.000 1.101 98 E N 0.006 120.219 120.200 0.021 0.000 2.708 98 E HA -0.193 4.157 4.350 -0.001 0.000 0.260 98 E C -0.264 176.376 176.600 0.067 0.000 0.937 98 E CA 0.334 56.761 56.400 0.045 0.000 0.953 98 E CB -0.087 29.628 29.700 0.024 0.000 0.915 98 E HN 0.410 nan 8.360 nan 0.000 0.487 99 H N 4.103 123.179 119.070 0.011 0.000 2.848 99 H HA 0.207 4.762 4.556 -0.001 0.000 0.317 99 H C -0.689 174.646 175.328 0.011 0.000 1.046 99 H CA 0.454 56.513 56.048 0.019 0.000 1.470 99 H CB 0.472 30.247 29.762 0.022 0.000 1.483 99 H HN 0.347 nan 8.280 nan 0.000 0.548 100 K N 3.220 123.480 120.400 -0.233 0.000 2.532 100 K HA 0.112 4.432 4.320 -0.001 0.000 0.265 100 K C -0.046 176.448 176.600 -0.176 0.000 0.948 100 K CA -0.926 55.300 56.287 -0.101 0.000 0.842 100 K CB 1.786 34.247 32.500 -0.065 0.000 1.392 100 K HN 0.559 nan 8.250 nan 0.000 0.436 101 E N 0.181 120.345 120.200 -0.060 0.000 2.502 101 E HA 0.088 4.438 4.350 -0.001 0.000 0.194 101 E C -0.007 176.565 176.600 -0.047 0.000 1.062 101 E CA 0.226 56.598 56.400 -0.047 0.000 0.867 101 E CB 0.522 30.225 29.700 0.006 0.000 0.888 101 E HN 0.563 nan 8.360 nan 0.000 0.510 102 A N 0.178 122.967 122.820 -0.052 0.000 2.533 102 A HA 0.494 4.814 4.320 -0.001 0.000 0.293 102 A C -0.838 176.718 177.584 -0.046 0.000 1.228 102 A CA -0.151 51.863 52.037 -0.038 0.000 0.689 102 A CB 0.884 19.872 19.000 -0.019 0.000 1.303 102 A HN -0.029 nan 8.150 nan 0.000 0.444 103 D N -0.520 119.860 120.400 -0.034 0.000 2.689 103 D HA -0.126 4.514 4.640 -0.001 0.000 0.237 103 D C -0.176 176.095 176.300 -0.050 0.000 1.148 103 D CA 1.284 55.262 54.000 -0.037 0.000 0.656 103 D CB -1.054 39.725 40.800 -0.036 0.000 1.050 103 D HN 0.474 nan 8.370 nan 0.000 0.426 104 N N 0.118 118.790 118.700 -0.048 0.000 2.338 104 N HA 0.169 4.908 4.740 -0.001 0.000 0.251 104 N C 1.681 177.167 175.510 -0.040 0.000 1.199 104 N CA -0.277 52.742 53.050 -0.051 0.000 0.879 104 N CB 0.227 38.682 38.487 -0.053 0.000 1.159 104 N HN 0.377 nan 8.380 nan 0.000 0.514 105 L N -0.347 120.852 121.223 -0.040 0.000 2.056 105 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 105 L C 2.368 179.207 176.870 -0.051 0.000 1.078 105 L CA 1.540 56.357 54.840 -0.038 0.000 0.749 105 L CB -0.475 41.561 42.059 -0.038 0.000 0.901 105 L HN 0.212 nan 8.230 nan 0.000 0.433 106 G N -0.510 108.251 108.800 -0.065 0.000 2.394 106 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.215 106 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.215 106 G C 1.608 176.450 174.900 -0.097 0.000 1.165 106 G CA 0.620 45.671 45.100 -0.083 0.000 0.784 106 G HN 0.148 nan 8.290 nan 0.000 0.535 107 V N 1.822 121.675 119.914 -0.101 0.000 2.324 107 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 107 V C 3.336 179.346 176.094 -0.141 0.000 1.060 107 V CA 2.122 64.329 62.300 -0.155 0.000 1.042 107 V CB -0.937 30.821 31.823 -0.109 0.000 0.650 107 V HN 0.469 nan 8.190 nan 0.000 0.450 108 A N -0.380 122.416 122.820 -0.039 0.000 1.933 108 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 108 A C 2.394 179.978 177.584 0.001 0.000 1.175 108 A CA 2.032 54.081 52.037 0.021 0.000 0.628 108 A CB -0.642 18.370 19.000 0.019 0.000 0.814 108 A HN 0.355 nan 8.150 nan 0.000 0.444 109 V N -0.028 119.863 119.914 -0.038 0.000 2.343 109 V HA -0.333 3.786 4.120 -0.001 0.000 0.247 109 V C 2.648 178.716 176.094 -0.044 0.000 1.051 109 V CA 2.276 64.553 62.300 -0.038 0.000 1.036 109 V CB -0.947 30.839 31.823 -0.063 0.000 0.654 109 V HN 0.648 nan 8.190 nan 0.000 0.451 110 Q N -0.878 118.860 119.800 -0.103 0.000 2.030 110 Q HA -0.229 4.110 4.340 -0.001 0.000 0.204 110 Q C 2.341 178.286 176.000 -0.092 0.000 0.986 110 Q CA 1.906 57.628 55.803 -0.134 0.000 0.843 110 Q CB -0.325 28.269 28.738 -0.240 0.000 0.904 110 Q HN 0.690 nan 8.270 nan 0.000 0.420 111 H N -0.068 119.010 119.070 0.012 0.000 2.421 111 H HA -0.042 4.513 4.556 -0.001 0.000 0.298 111 H C 2.042 177.383 175.328 0.022 0.000 1.087 111 H CA 1.322 57.381 56.048 0.018 0.000 1.330 111 H CB -0.342 29.429 29.762 0.015 0.000 1.388 111 H HN 0.346 nan 8.280 nan 0.000 0.526 112 A N 0.617 123.508 122.820 0.118 0.000 1.877 112 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 112 A C 2.826 180.456 177.584 0.076 0.000 1.186 112 A CA 1.868 53.953 52.037 0.081 0.000 0.620 112 A CB -0.813 18.218 19.000 0.051 0.000 0.822 112 A HN 0.233 nan 8.150 nan 0.000 0.443 113 V N -0.139 119.816 119.914 0.070 0.000 2.453 113 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 113 V C 2.484 178.636 176.094 0.097 0.000 1.048 113 V CA 1.523 63.876 62.300 0.087 0.000 1.049 113 V CB -0.692 31.186 31.823 0.092 0.000 0.672 113 V HN 0.534 nan 8.190 nan 0.000 0.457 114 L N -0.110 121.168 121.223 0.092 0.000 2.131 114 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 114 L C 2.571 179.493 176.870 0.087 0.000 1.092 114 L CA 1.675 56.571 54.840 0.093 0.000 0.759 114 L CB -0.471 41.656 42.059 0.112 0.000 0.903 114 L HN 0.305 nan 8.230 nan 0.000 0.435 115 K N 0.816 121.270 120.400 0.089 0.000 2.057 115 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 115 K C 2.104 178.742 176.600 0.062 0.000 1.050 115 K CA 1.414 57.743 56.287 0.070 0.000 0.935 115 K CB -0.052 32.488 32.500 0.066 0.000 0.715 115 K HN 0.436 nan 8.250 nan 0.000 0.439 116 I N -1.936 118.675 120.570 0.068 0.000 2.617 116 I HA -0.108 4.061 4.170 -0.001 0.000 0.256 116 I C 1.726 177.884 176.117 0.068 0.000 1.167 116 I CA 1.015 62.353 61.300 0.063 0.000 1.469 116 I CB -0.202 37.837 38.000 0.064 0.000 1.098 116 I HN 0.015 nan 8.210 nan 0.000 0.436 117 I N 1.752 122.372 120.570 0.083 0.000 2.493 117 I HA -0.190 3.979 4.170 -0.001 0.000 0.254 117 I C 1.873 178.019 176.117 0.048 0.000 1.160 117 I CA 1.099 62.450 61.300 0.085 0.000 1.445 117 I CB -0.535 37.523 38.000 0.096 0.000 1.086 117 I HN 0.238 nan 8.210 nan 0.000 0.433 118 D N 0.633 121.061 120.400 0.046 0.000 2.123 118 D HA -0.169 4.470 4.640 -0.001 0.000 0.200 118 D C 2.104 178.431 176.300 0.045 0.000 0.976 118 D CA 0.892 54.915 54.000 0.038 0.000 0.831 118 D CB -0.184 40.641 40.800 0.042 0.000 0.974 118 D HN 0.237 nan 8.370 nan 0.000 0.469 119 E N 0.380 120.608 120.200 0.047 0.000 2.118 119 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 119 E C 2.138 178.766 176.600 0.047 0.000 0.992 119 E CA 0.401 56.830 56.400 0.049 0.000 0.804 119 E CB -0.096 29.631 29.700 0.044 0.000 0.741 119 E HN 0.167 nan 8.360 nan 0.000 0.458 120 L N 1.445 122.690 121.223 0.035 0.000 2.017 120 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 120 L C 1.977 178.869 176.870 0.038 0.000 1.073 120 L CA 1.896 56.747 54.840 0.017 0.000 0.745 120 L CB -0.322 41.735 42.059 -0.002 0.000 0.894 120 L HN 0.032 nan 8.230 nan 0.000 0.432 121 E N -0.524 119.703 120.200 0.047 0.000 2.028 121 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 121 E C 2.159 178.853 176.600 0.156 0.000 0.984 121 E CA 1.258 57.719 56.400 0.101 0.000 0.800 121 E CB -0.080 29.611 29.700 -0.015 0.000 0.758 121 E HN 0.392 nan 8.360 nan 0.000 0.448 122 I N 1.094 121.733 120.570 0.116 0.000 2.193 122 I HA -0.169 4.001 4.170 -0.001 0.000 0.240 122 I C 2.238 178.408 176.117 0.088 0.000 1.084 122 I CA 1.481 62.849 61.300 0.113 0.000 1.365 122 I CB -0.733 37.320 38.000 0.088 0.000 1.064 122 I HN -0.040 nan 8.210 nan 0.000 0.410 123 K N 0.133 120.580 120.400 0.077 0.000 2.078 123 K HA 0.019 4.338 4.320 -0.001 0.000 0.203 123 K C 2.126 178.776 176.600 0.084 0.000 1.043 123 K CA 1.233 57.564 56.287 0.073 0.000 0.960 123 K CB -0.163 32.380 32.500 0.073 0.000 0.761 123 K HN 0.146 nan 8.250 nan 0.000 0.448 124 T N 1.025 115.636 114.554 0.095 0.000 2.770 124 T HA 0.006 4.355 4.350 -0.001 0.000 0.258 124 T C 1.586 176.341 174.700 0.092 0.000 1.039 124 T CA 0.997 63.173 62.100 0.128 0.000 1.143 124 T CB -0.120 68.805 68.868 0.095 0.000 0.866 124 T HN 0.050 nan 8.240 nan 0.000 0.428 125 L N 0.749 122.006 121.223 0.057 0.000 2.465 125 L HA 0.187 4.527 4.340 -0.001 0.000 0.224 125 L C 1.817 178.670 176.870 -0.028 0.000 1.145 125 L CA 0.350 55.198 54.840 0.014 0.000 0.834 125 L CB -0.811 41.272 42.059 0.040 0.000 0.944 125 L HN 0.517 nan 8.230 nan 0.000 0.451 126 G N 0.553 109.361 108.800 0.012 0.000 2.305 126 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.287 126 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.287 126 G C 1.043 175.905 174.900 -0.064 0.000 1.036 126 G CA 0.652 45.748 45.100 -0.007 0.000 0.887 126 G HN 0.528 nan 8.290 nan 0.000 0.505 127 S N -1.237 114.459 115.700 -0.007 0.000 2.481 127 S HA 0.334 4.803 4.470 -0.001 0.000 0.231 127 S C 1.599 176.295 174.600 0.161 0.000 0.996 127 S CA 0.928 59.111 58.200 -0.029 0.000 0.942 127 S CB 0.268 63.517 63.200 0.080 0.000 0.768 127 S HN 1.622 nan 8.310 nan 0.000 0.520 128 G N 0.600 109.499 108.800 0.165 0.000 2.539 128 G HA2 0.314 4.273 3.960 -0.001 0.000 0.258 128 G HA3 0.314 4.273 3.960 -0.001 0.000 0.258 128 G C 0.288 175.303 174.900 0.191 0.000 1.202 128 G CA -0.445 44.754 45.100 0.165 0.000 0.851 128 G HN 0.360 nan 8.290 nan 0.000 0.556 129 E N -0.154 120.117 120.200 0.117 0.000 2.106 129 E HA -0.049 4.300 4.350 -0.001 0.000 0.192 129 E C 0.761 177.400 176.600 0.065 0.000 0.984 129 E CA 0.857 57.295 56.400 0.063 0.000 0.806 129 E CB 0.075 29.786 29.700 0.018 0.000 0.750 129 E HN 0.399 nan 8.360 nan 0.000 0.458 130 K N 0.434 120.873 120.400 0.066 0.000 2.513 130 K HA 0.163 4.482 4.320 -0.001 0.000 0.251 130 K C -1.121 175.514 176.600 0.059 0.000 0.939 130 K CA -0.536 55.785 56.287 0.056 0.000 0.793 130 K CB 1.740 34.263 32.500 0.037 0.000 1.241 130 K HN 0.031 nan 8.250 nan 0.000 0.431 131 S N 2.031 117.766 115.700 0.058 0.000 2.601 131 S HA 0.537 5.006 4.470 -0.001 0.000 0.271 131 S C 0.618 175.242 174.600 0.040 0.000 1.305 131 S CA -0.490 57.741 58.200 0.052 0.000 1.022 131 S CB 1.331 64.561 63.200 0.050 0.000 0.940 131 S HN 0.717 nan 8.310 nan 0.000 0.525 132 G N 0.517 109.340 108.800 0.038 0.000 2.588 132 G HA2 0.330 4.289 3.960 -0.001 0.000 0.278 132 G HA3 0.330 4.289 3.960 -0.001 0.000 0.278 132 G C 1.024 175.938 174.900 0.025 0.000 1.307 132 G CA -0.204 44.914 45.100 0.030 0.000 1.016 132 G HN 1.263 nan 8.290 nan 0.000 0.503 133 S N -1.480 114.232 115.700 0.021 0.000 2.547 133 S HA -0.004 4.465 4.470 -0.001 0.000 0.235 133 S C 2.189 176.799 174.600 0.016 0.000 0.980 133 S CA 1.075 59.285 58.200 0.017 0.000 0.941 133 S CB -0.225 62.984 63.200 0.014 0.000 0.763 133 S HN 0.878 nan 8.310 nan 0.000 0.532 134 G N 1.123 109.935 108.800 0.019 0.000 2.509 134 G HA2 0.385 4.344 3.960 -0.001 0.000 0.218 134 G HA3 0.385 4.344 3.960 -0.001 0.000 0.218 134 G C 0.974 175.884 174.900 0.017 0.000 1.124 134 G CA 0.196 45.307 45.100 0.019 0.000 0.776 134 G HN 1.287 nan 8.290 nan 0.000 0.547 135 G N -1.158 107.652 108.800 0.018 0.000 2.681 135 G HA2 0.355 4.314 3.960 -0.001 0.000 0.220 135 G HA3 0.355 4.314 3.960 -0.001 0.000 0.220 135 G C -0.082 174.829 174.900 0.018 0.000 1.353 135 G CA -0.168 44.941 45.100 0.015 0.000 0.872 135 G HN 1.442 nan 8.290 nan 0.000 0.557 136 A N 0.651 123.478 122.820 0.011 0.000 2.399 136 A HA 0.783 5.102 4.320 -0.001 0.000 0.327 136 A C -0.532 177.043 177.584 -0.014 0.000 1.367 136 A CA -0.208 51.835 52.037 0.011 0.000 0.842 136 A CB 1.157 20.168 19.000 0.018 0.000 1.142 136 A HN 0.735 nan 8.150 nan 0.000 0.495 137 P HA -0.008 nan 4.420 nan 0.000 0.231 137 P C 0.744 177.958 177.300 -0.144 0.000 1.168 137 P CA 0.732 63.798 63.100 -0.056 0.000 0.779 137 P CB 0.046 31.736 31.700 -0.016 0.000 0.844 138 T N 1.379 115.869 114.554 -0.105 0.000 2.919 138 T HA 0.185 4.535 4.350 -0.001 0.000 0.302 138 T C -1.514 173.107 174.700 -0.132 0.000 1.031 138 T CA -1.346 60.662 62.100 -0.152 0.000 1.127 138 T CB 0.697 69.557 68.868 -0.013 0.000 0.952 138 T HN -0.108 nan 8.240 nan 0.000 0.540 139 P HA 0.224 nan 4.420 nan 0.000 0.218 139 P C 0.114 177.345 177.300 -0.115 0.000 1.149 139 P CA 0.722 63.732 63.100 -0.149 0.000 0.817 139 P CB 0.222 31.818 31.700 -0.173 0.000 0.785 140 I N -2.057 118.476 120.570 -0.061 0.000 2.775 140 I HA 0.522 4.692 4.170 -0.001 0.000 0.295 140 I C -0.192 175.988 176.117 0.105 0.000 1.287 140 I CA -1.122 60.186 61.300 0.013 0.000 1.029 140 I CB 2.081 40.076 38.000 -0.007 0.000 1.282 140 I HN -0.120 nan 8.210 nan 0.000 0.426 141 G N 5.046 113.908 108.800 0.103 0.000 2.537 141 G HA2 0.289 4.248 3.960 -0.001 0.000 0.297 141 G HA3 0.289 4.248 3.960 -0.001 0.000 0.297 141 G C 0.664 175.543 174.900 -0.036 0.000 1.310 141 G CA -0.588 44.529 45.100 0.029 0.000 1.027 141 G HN 0.647 nan 8.290 nan 0.000 0.505 142 M N -0.900 118.496 119.600 -0.340 0.000 2.106 142 M HA -0.108 4.371 4.480 -0.001 0.000 0.259 142 M C 0.853 176.907 176.300 -0.409 0.000 1.068 142 M CA 1.652 56.621 55.300 -0.551 0.000 1.100 142 M CB -0.397 31.559 32.600 -1.073 0.000 1.351 142 M HN 0.554 nan 8.290 nan 0.000 0.404 143 Y N -0.629 119.701 120.300 0.051 0.000 2.960 143 Y HA 0.332 4.881 4.550 -0.001 0.000 0.393 143 Y C 1.565 177.527 175.900 0.103 0.000 1.118 143 Y CA -0.655 57.474 58.100 0.049 0.000 1.850 143 Y CB -0.814 37.660 38.460 0.025 0.000 1.827 143 Y HN 0.156 nan 8.280 nan 0.000 0.463 144 A N 0.337 123.278 122.820 0.202 0.000 1.872 144 A HA -0.123 4.197 4.320 -0.001 0.000 0.214 144 A C 2.023 179.719 177.584 0.185 0.000 1.187 144 A CA 1.088 53.272 52.037 0.244 0.000 0.614 144 A CB -0.428 18.736 19.000 0.274 0.000 0.826 144 A HN 0.519 nan 8.150 nan 0.000 0.442 145 L N -0.027 121.281 121.223 0.143 0.000 1.990 145 L HA -0.181 4.158 4.340 -0.001 0.000 0.213 145 L C 2.505 179.436 176.870 0.102 0.000 1.072 145 L CA 2.406 57.312 54.840 0.110 0.000 0.755 145 L CB -1.001 41.115 42.059 0.094 0.000 0.889 145 L HN 0.499 nan 8.230 nan 0.000 0.432 146 R N -0.072 120.493 120.500 0.107 0.000 2.091 146 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 146 R C 2.179 178.516 176.300 0.062 0.000 1.136 146 R CA 1.825 57.970 56.100 0.074 0.000 0.959 146 R CB -0.298 30.055 30.300 0.088 0.000 0.856 146 R HN 0.512 nan 8.270 nan 0.000 0.437 147 E N -1.268 119.005 120.200 0.122 0.000 2.051 147 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 147 E C 1.743 178.331 176.600 -0.020 0.000 0.991 147 E CA 1.478 57.971 56.400 0.156 0.000 0.799 147 E CB -0.339 29.577 29.700 0.359 0.000 0.748 147 E HN 0.391 nan 8.360 nan 0.000 0.449 148 Y N 1.521 121.525 120.300 -0.493 0.000 2.114 148 Y HA -0.216 4.334 4.550 -0.001 0.000 0.284 148 Y C 1.941 177.590 175.900 -0.418 0.000 1.143 148 Y CA 1.476 58.977 58.100 -0.998 0.000 1.135 148 Y CB -0.342 37.558 38.460 -0.932 0.000 0.980 148 Y HN -0.061 nan 8.280 nan 0.000 0.499 149 L N -0.927 120.109 121.223 -0.312 0.000 2.046 149 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 149 L C 2.553 179.286 176.870 -0.228 0.000 1.077 149 L CA 1.527 56.184 54.840 -0.304 0.000 0.747 149 L CB -0.786 41.209 42.059 -0.107 0.000 0.896 149 L HN 0.132 nan 8.230 nan 0.000 0.432 150 S N -0.086 115.533 115.700 -0.134 0.000 2.356 150 S HA -0.171 4.298 4.470 -0.001 0.000 0.223 150 S C 2.224 176.774 174.600 -0.082 0.000 1.032 150 S CA 1.237 59.390 58.200 -0.078 0.000 1.005 150 S CB -0.311 62.876 63.200 -0.021 0.000 0.867 150 S HN 0.498 nan 8.310 nan 0.000 0.449 151 A N 1.586 124.354 122.820 -0.086 0.000 1.877 151 A HA -0.123 4.197 4.320 -0.001 0.000 0.216 151 A C 2.113 179.635 177.584 -0.103 0.000 1.186 151 A CA 1.597 53.615 52.037 -0.031 0.000 0.620 151 A CB -0.509 18.551 19.000 0.100 0.000 0.822 151 A HN 0.411 nan 8.150 nan 0.000 0.443 152 R N -0.026 120.318 120.500 -0.261 0.000 2.073 152 R HA -0.109 4.230 4.340 -0.001 0.000 0.229 152 R C 2.595 178.796 176.300 -0.164 0.000 1.120 152 R CA 1.706 57.644 56.100 -0.270 0.000 0.967 152 R CB -0.242 29.731 30.300 -0.546 0.000 0.862 152 R HN 0.689 nan 8.270 nan 0.000 0.436 153 S N -0.732 114.872 115.700 -0.160 0.000 2.399 153 S HA -0.104 4.365 4.470 -0.001 0.000 0.231 153 S C 1.826 176.389 174.600 -0.062 0.000 1.022 153 S CA 1.617 59.758 58.200 -0.099 0.000 0.983 153 S CB -0.392 62.755 63.200 -0.088 0.000 0.803 153 S HN 0.270 nan 8.310 nan 0.000 0.480 154 T N 2.224 116.746 114.554 -0.054 0.000 2.746 154 T HA -0.020 4.329 4.350 -0.001 0.000 0.267 154 T C 1.851 176.538 174.700 -0.023 0.000 1.039 154 T CA 1.534 63.616 62.100 -0.030 0.000 1.142 154 T CB -0.533 68.324 68.868 -0.018 0.000 0.866 154 T HN 0.316 nan 8.240 nan 0.000 0.444 155 V N 1.213 121.111 119.914 -0.025 0.000 2.548 155 V HA -0.088 4.031 4.120 -0.001 0.000 0.249 155 V C 2.423 178.511 176.094 -0.010 0.000 1.055 155 V CA 1.373 63.666 62.300 -0.011 0.000 1.065 155 V CB -0.547 31.275 31.823 -0.002 0.000 0.681 155 V HN 0.513 nan 8.190 nan 0.000 0.462 156 E N 0.111 120.297 120.200 -0.024 0.000 2.058 156 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 156 E C 1.970 178.561 176.600 -0.016 0.000 0.997 156 E CA 1.680 58.067 56.400 -0.021 0.000 0.801 156 E CB -0.184 29.493 29.700 -0.038 0.000 0.746 156 E HN 0.550 nan 8.360 nan 0.000 0.450 157 D N 0.510 120.898 120.400 -0.020 0.000 2.092 157 D HA -0.148 4.492 4.640 -0.001 0.000 0.193 157 D C 1.736 178.031 176.300 -0.009 0.000 0.994 157 D CA 1.236 55.226 54.000 -0.015 0.000 0.828 157 D CB -0.008 40.782 40.800 -0.016 0.000 0.963 157 D HN 0.028 nan 8.370 nan 0.000 0.450 158 K N -0.197 120.199 120.400 -0.007 0.000 2.152 158 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 158 K C 2.191 178.791 176.600 0.000 0.000 1.048 158 K CA 0.624 56.909 56.287 -0.003 0.000 0.933 158 K CB -0.068 32.431 32.500 -0.001 0.000 0.721 158 K HN 0.203 nan 8.250 nan 0.000 0.447 159 L N 0.416 121.640 121.223 0.002 0.000 2.131 159 L HA -0.104 4.235 4.340 -0.001 0.000 0.206 159 L C 2.159 179.030 176.870 0.002 0.000 1.087 159 L CA 0.801 55.645 54.840 0.006 0.000 0.767 159 L CB -0.179 41.889 42.059 0.014 0.000 0.917 159 L HN 0.150 nan 8.230 nan 0.000 0.441 160 L N -1.023 120.198 121.223 -0.002 0.000 2.084 160 L HA 0.217 4.556 4.340 -0.001 0.000 0.202 160 L C 1.222 178.089 176.870 -0.005 0.000 1.074 160 L CA 0.611 55.448 54.840 -0.005 0.000 0.757 160 L CB -0.742 41.311 42.059 -0.009 0.000 0.918 160 L HN 0.380 nan 8.230 nan 0.000 0.444 173 G N 0.500 109.300 108.800 -0.000 0.000 2.634 173 G HA2 0.501 4.460 3.960 -0.001 0.000 0.255 173 G HA3 0.501 4.460 3.960 -0.001 0.000 0.255 173 G C 0.669 175.570 174.900 0.002 0.000 1.205 173 G CA 0.527 45.628 45.100 0.001 0.000 0.884 173 G HN 1.314 nan 8.290 nan 0.000 0.549 174 S N -0.750 114.952 115.700 0.004 0.000 2.562 174 S HA 0.087 4.557 4.470 -0.001 0.000 0.281 174 S C 0.961 175.565 174.600 0.006 0.000 1.333 174 S CA -0.291 57.911 58.200 0.004 0.000 1.052 174 S CB 0.861 64.064 63.200 0.005 0.000 0.884 174 S HN 0.507 nan 8.310 nan 0.000 0.506 175 Q N 2.275 122.078 119.800 0.005 0.000 2.280 175 Q HA 0.124 4.463 4.340 -0.001 0.000 0.202 175 Q C 0.321 176.325 176.000 0.007 0.000 0.903 175 Q CA 0.022 55.829 55.803 0.006 0.000 0.948 175 Q CB 0.245 28.986 28.738 0.005 0.000 1.058 175 Q HN 0.627 nan 8.270 nan 0.000 0.493 176 S N 2.901 118.605 115.700 0.007 0.000 2.481 176 S HA 0.096 4.565 4.470 -0.001 0.000 0.282 176 S C -1.240 173.365 174.600 0.009 0.000 1.243 176 S CA -1.216 56.988 58.200 0.007 0.000 1.078 176 S CB 0.785 63.989 63.200 0.006 0.000 0.916 176 S HN 0.078 nan 8.310 nan 0.000 0.495 177 P HA -0.048 nan 4.420 nan 0.000 0.217 177 P C 1.261 178.565 177.300 0.008 0.000 1.150 177 P CA 0.988 64.093 63.100 0.010 0.000 0.832 177 P CB -0.022 31.682 31.700 0.007 0.000 0.787 178 S N -0.147 115.556 115.700 0.004 0.000 2.406 178 S HA -0.067 4.402 4.470 -0.001 0.000 0.228 178 S C 1.871 176.472 174.600 0.001 0.000 1.020 178 S CA 0.500 58.699 58.200 -0.001 0.000 0.965 178 S CB -1.034 62.165 63.200 -0.002 0.000 0.798 178 S HN 0.043 nan 8.310 nan 0.000 0.488 179 L N 1.529 122.756 121.223 0.006 0.000 2.079 179 L HA -0.036 4.303 4.340 -0.001 0.000 0.210 179 L C 2.001 178.882 176.870 0.018 0.000 1.081 179 L CA 1.361 56.207 54.840 0.010 0.000 0.752 179 L CB -0.594 41.471 42.059 0.011 0.000 0.896 179 L HN 0.248 nan 8.230 nan 0.000 0.433 180 L N -0.990 120.248 121.223 0.024 0.000 2.027 180 L HA -0.172 4.167 4.340 -0.001 0.000 0.206 180 L C 2.294 179.180 176.870 0.027 0.000 1.074 180 L CA 1.778 56.646 54.840 0.047 0.000 0.745 180 L CB -0.588 41.503 42.059 0.053 0.000 0.898 180 L HN 0.254 nan 8.230 nan 0.000 0.433 181 L N -0.668 120.551 121.223 -0.007 0.000 2.191 181 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 181 L C 2.522 179.346 176.870 -0.077 0.000 1.103 181 L CA 1.415 56.221 54.840 -0.057 0.000 0.769 181 L CB -0.490 41.544 42.059 -0.040 0.000 0.908 181 L HN 0.456 nan 8.230 nan 0.000 0.438 182 E N 0.460 120.639 120.200 -0.034 0.000 2.072 182 E HA -0.264 4.086 4.350 -0.001 0.000 0.191 182 E C 2.230 178.820 176.600 -0.016 0.000 0.985 182 E CA 0.922 57.310 56.400 -0.021 0.000 0.801 182 E CB -0.002 29.698 29.700 0.001 0.000 0.750 182 E HN 0.286 nan 8.360 nan 0.000 0.452 183 L N 1.693 122.917 121.223 0.002 0.000 2.013 183 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 183 L C 2.541 179.395 176.870 -0.026 0.000 1.073 183 L CA 2.230 57.097 54.840 0.044 0.000 0.753 183 L CB -0.500 41.638 42.059 0.131 0.000 0.890 183 L HN 0.062 nan 8.230 nan 0.000 0.432 184 R N -1.309 119.015 120.500 -0.294 0.000 2.092 184 R HA -0.211 4.129 4.340 -0.001 0.000 0.231 184 R C 2.337 178.459 176.300 -0.297 0.000 1.119 184 R CA 1.527 57.185 56.100 -0.737 0.000 0.970 184 R CB -0.281 29.380 30.300 -1.064 0.000 0.864 184 R HN 0.421 nan 8.270 nan 0.000 0.440 185 Q N 0.607 120.316 119.800 -0.152 0.000 2.172 185 Q HA -0.008 4.331 4.340 -0.001 0.000 0.200 185 Q C 1.823 177.855 176.000 0.053 0.000 0.964 185 Q CA 1.447 57.218 55.803 -0.053 0.000 0.855 185 Q CB -0.065 28.650 28.738 -0.038 0.000 0.918 185 Q HN 0.481 nan 8.270 nan 0.000 0.444 186 I N 0.403 121.036 120.570 0.106 0.000 2.163 186 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 186 I C 1.517 177.880 176.117 0.410 0.000 1.085 186 I CA 1.428 62.899 61.300 0.284 0.000 1.347 186 I CB -0.277 37.857 38.000 0.222 0.000 1.044 186 I HN 0.184 nan 8.210 nan 0.000 0.408 187 D N 0.940 121.511 120.400 0.285 0.000 2.097 187 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 187 D C 2.239 178.659 176.300 0.200 0.000 0.989 187 D CA 1.620 55.806 54.000 0.309 0.000 0.827 187 D CB -0.255 40.703 40.800 0.262 0.000 0.966 187 D HN 0.351 nan 8.370 nan 0.000 0.456 188 A N 1.239 124.114 122.820 0.092 0.000 1.845 188 A HA -0.201 4.118 4.320 -0.001 0.000 0.215 188 A C 1.911 179.616 177.584 0.202 0.000 1.195 188 A CA 1.918 53.994 52.037 0.065 0.000 0.616 188 A CB -0.631 18.326 19.000 -0.071 0.000 0.832 188 A HN 0.029 nan 8.150 nan 0.000 0.443 189 D N -1.019 119.462 120.400 0.134 0.000 2.149 189 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 189 D C 1.557 177.830 176.300 -0.046 0.000 0.990 189 D CA 1.048 55.064 54.000 0.027 0.000 0.839 189 D CB -0.405 40.361 40.800 -0.057 0.000 0.948 189 D HN 0.480 nan 8.370 nan 0.000 0.460 190 F N 0.080 120.060 119.950 0.051 0.000 2.293 190 F HA -0.099 4.427 4.527 -0.001 0.000 0.300 190 F C 2.356 178.113 175.800 -0.072 0.000 1.086 190 F CA 0.617 58.614 58.000 -0.005 0.000 1.375 190 F CB -0.047 38.961 39.000 0.014 0.000 1.045 190 F HN -0.075 nan 8.300 nan 0.000 0.516 191 M N -0.989 118.683 119.600 0.121 0.000 2.156 191 M HA -0.101 4.378 4.480 -0.001 0.000 0.264 191 M C 2.319 178.598 176.300 -0.035 0.000 1.067 191 M CA 1.109 56.438 55.300 0.049 0.000 1.131 191 M CB -1.289 31.382 32.600 0.118 0.000 1.368 191 M HN 0.223 nan 8.290 nan 0.000 0.416 192 L N 1.063 122.260 121.223 -0.044 0.000 2.012 192 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 192 L C 2.209 178.967 176.870 -0.186 0.000 1.073 192 L CA 1.996 56.711 54.840 -0.210 0.000 0.748 192 L CB -0.658 41.282 42.059 -0.199 0.000 0.891 192 L HN 0.205 nan 8.230 nan 0.000 0.431 193 K N -1.214 119.078 120.400 -0.180 0.000 2.147 193 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 193 K C 1.899 178.357 176.600 -0.236 0.000 1.049 193 K CA 1.441 57.600 56.287 -0.213 0.000 0.936 193 K CB -0.215 32.119 32.500 -0.276 0.000 0.722 193 K HN 0.300 nan 8.250 nan 0.000 0.446 194 V N 1.586 121.355 119.914 -0.242 0.000 2.453 194 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 194 V C 1.894 177.814 176.094 -0.289 0.000 1.048 194 V CA 1.590 63.663 62.300 -0.378 0.000 1.049 194 V CB -0.372 31.255 31.823 -0.328 0.000 0.672 194 V HN 0.314 nan 8.190 nan 0.000 0.457 195 E N 0.386 120.468 120.200 -0.197 0.000 2.031 195 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 195 E C 2.254 178.774 176.600 -0.134 0.000 0.994 195 E CA 1.434 57.743 56.400 -0.151 0.000 0.800 195 E CB -0.240 29.368 29.700 -0.153 0.000 0.752 195 E HN 0.488 nan 8.360 nan 0.000 0.447 196 L N 0.616 121.751 121.223 -0.146 0.000 2.017 196 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 196 L C 2.671 179.491 176.870 -0.084 0.000 1.073 196 L CA 1.055 55.828 54.840 -0.111 0.000 0.745 196 L CB -0.608 41.372 42.059 -0.132 0.000 0.894 196 L HN 0.146 nan 8.230 nan 0.000 0.432 197 A N 0.428 123.166 122.820 -0.137 0.000 1.933 197 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 197 A C 2.448 180.038 177.584 0.010 0.000 1.175 197 A CA 2.315 54.304 52.037 -0.080 0.000 0.628 197 A CB -0.964 17.923 19.000 -0.187 0.000 0.814 197 A HN 0.559 nan 8.150 nan 0.000 0.444 198 T N -2.610 111.905 114.554 -0.066 0.000 2.777 198 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 198 T C 1.843 176.557 174.700 0.024 0.000 1.040 198 T CA 1.943 64.055 62.100 0.021 0.000 1.141 198 T CB -1.201 67.659 68.868 -0.014 0.000 0.868 198 T HN 0.393 nan 8.240 nan 0.000 0.444 199 T N 0.925 115.483 114.554 0.006 0.000 2.684 199 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 199 T C 1.781 176.505 174.700 0.039 0.000 1.036 199 T CA 1.863 63.970 62.100 0.012 0.000 1.148 199 T CB -0.737 68.135 68.868 0.006 0.000 0.863 199 T HN 0.623 nan 8.240 nan 0.000 0.436 200 H N 0.915 119.965 119.070 -0.034 0.000 2.319 200 H HA -0.015 4.540 4.556 -0.001 0.000 0.299 200 H C 2.056 177.369 175.328 -0.025 0.000 1.092 200 H CA 1.350 57.382 56.048 -0.026 0.000 1.302 200 H CB -0.558 29.189 29.762 -0.024 0.000 1.373 200 H HN 0.177 nan 8.280 nan 0.000 0.497 201 L N -0.125 121.132 121.223 0.057 0.000 2.131 201 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 201 L C 2.205 179.009 176.870 -0.109 0.000 1.092 201 L CA 1.744 56.566 54.840 -0.031 0.000 0.759 201 L CB -0.696 41.386 42.059 0.039 0.000 0.903 201 L HN 0.223 nan 8.230 nan 0.000 0.435 202 S N -1.158 114.497 115.700 -0.074 0.000 2.355 202 S HA -0.177 4.292 4.470 -0.001 0.000 0.222 202 S C 1.801 176.344 174.600 -0.095 0.000 1.031 202 S CA 1.698 59.847 58.200 -0.084 0.000 0.993 202 S CB -0.692 62.479 63.200 -0.047 0.000 0.859 202 S HN 0.569 nan 8.310 nan 0.000 0.453 203 T N 3.015 117.508 114.554 -0.102 0.000 2.665 203 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 203 T C 1.882 176.507 174.700 -0.125 0.000 1.035 203 T CA 1.292 63.328 62.100 -0.108 0.000 1.151 203 T CB -0.327 68.462 68.868 -0.132 0.000 0.862 203 T HN 0.218 nan 8.240 nan 0.000 0.438 204 M N 0.699 120.188 119.600 -0.185 0.000 2.117 204 M HA -0.029 4.450 4.480 -0.001 0.000 0.262 204 M C 2.541 178.767 176.300 -0.122 0.000 1.065 204 M CA 1.114 56.319 55.300 -0.159 0.000 1.114 204 M CB -1.385 31.099 32.600 -0.193 0.000 1.361 204 M HN 0.139 nan 8.290 nan 0.000 0.408 205 V N 0.246 120.052 119.914 -0.179 0.000 2.407 205 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 205 V C 2.532 178.600 176.094 -0.043 0.000 1.055 205 V CA 1.574 63.741 62.300 -0.221 0.000 1.049 205 V CB -0.660 30.935 31.823 -0.381 0.000 0.662 205 V HN 0.444 nan 8.190 nan 0.000 0.455 206 R N 0.014 120.493 120.500 -0.035 0.000 2.075 206 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 206 R C 2.472 178.798 176.300 0.043 0.000 1.126 206 R CA 1.378 57.488 56.100 0.016 0.000 0.963 206 R CB -0.600 29.699 30.300 -0.003 0.000 0.858 206 R HN 0.527 nan 8.270 nan 0.000 0.435 207 A N 0.841 123.672 122.820 0.019 0.000 1.908 207 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 207 A C 2.336 179.972 177.584 0.086 0.000 1.181 207 A CA 1.574 53.634 52.037 0.037 0.000 0.627 207 A CB -0.534 18.470 19.000 0.007 0.000 0.818 207 A HN 0.126 nan 8.150 nan 0.000 0.445 208 V N -0.068 119.913 119.914 0.112 0.000 2.548 208 V HA -0.213 3.906 4.120 -0.001 0.000 0.249 208 V C 2.354 178.594 176.094 0.243 0.000 1.055 208 V CA 1.683 64.100 62.300 0.196 0.000 1.065 208 V CB -0.694 31.295 31.823 0.277 0.000 0.681 208 V HN 0.551 nan 8.190 nan 0.000 0.462 209 I N 0.777 121.479 120.570 0.220 0.000 2.179 209 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 209 I C 2.468 178.706 176.117 0.201 0.000 1.088 209 I CA 2.137 63.559 61.300 0.203 0.000 1.357 209 I CB -0.466 37.628 38.000 0.156 0.000 1.051 209 I HN 0.393 nan 8.210 nan 0.000 0.409 210 N N 1.015 119.807 118.700 0.154 0.000 2.058 210 N HA -0.181 4.558 4.740 -0.001 0.000 0.191 210 N C 1.840 177.443 175.510 0.154 0.000 1.037 210 N CA 1.881 55.013 53.050 0.137 0.000 0.848 210 N CB -0.197 38.346 38.487 0.093 0.000 1.021 210 N HN 0.320 nan 8.380 nan 0.000 0.422 211 A N -0.636 122.276 122.820 0.153 0.000 1.883 211 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 211 A C 2.264 179.955 177.584 0.179 0.000 1.186 211 A CA 1.625 53.746 52.037 0.140 0.000 0.624 211 A CB -1.358 17.722 19.000 0.134 0.000 0.822 211 A HN 0.615 nan 8.150 nan 0.000 0.444 212 Y N 0.286 120.661 120.300 0.125 0.000 2.133 212 Y HA -0.124 4.425 4.550 -0.001 0.000 0.287 212 Y C 2.047 178.083 175.900 0.227 0.000 1.134 212 Y CA 1.927 60.119 58.100 0.154 0.000 1.133 212 Y CB -0.234 38.300 38.460 0.123 0.000 0.987 212 Y HN 0.205 nan 8.280 nan 0.000 0.502 213 L N -0.321 121.135 121.223 0.388 0.000 2.131 213 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 213 L C 2.222 179.269 176.870 0.295 0.000 1.092 213 L CA 1.036 56.095 54.840 0.366 0.000 0.759 213 L CB -0.515 41.730 42.059 0.310 0.000 0.903 213 L HN 0.322 nan 8.230 nan 0.000 0.435 214 L N -0.533 120.792 121.223 0.171 0.000 2.376 214 L HA -0.089 4.250 4.340 -0.001 0.000 0.219 214 L C 1.472 178.342 176.870 -0.000 0.000 1.133 214 L CA 0.708 55.600 54.840 0.087 0.000 0.816 214 L CB -0.244 41.851 42.059 0.060 0.000 0.933 214 L HN 0.381 nan 8.230 nan 0.000 0.449 215 N N -1.105 117.578 118.700 -0.028 0.000 2.159 215 N HA -0.026 4.713 4.740 -0.001 0.000 0.217 215 N C 1.479 176.850 175.510 -0.231 0.000 1.223 215 N CA 0.005 52.978 53.050 -0.127 0.000 0.896 215 N CB 0.369 38.813 38.487 -0.073 0.000 1.064 215 N HN 0.486 nan 8.380 nan 0.000 0.518 216 W N 2.063 123.146 121.300 -0.362 0.000 2.374 216 W HA 0.003 4.663 4.660 -0.001 0.000 0.288 216 W C 1.065 177.428 176.519 -0.260 0.000 1.218 216 W CA 0.394 57.439 57.345 -0.501 0.000 1.245 216 W CB -0.629 28.441 29.460 -0.651 0.000 1.126 216 W HN -0.084 nan 8.180 nan 0.000 0.545 217 K N 0.826 120.578 120.400 -1.080 0.000 2.057 217 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 217 K C 2.230 178.571 176.600 -0.431 0.000 1.049 217 K CA 1.697 57.389 56.287 -0.992 0.000 0.931 217 K CB -0.139 31.742 32.500 -1.032 0.000 0.714 217 K HN -0.094 nan 8.250 nan 0.000 0.440 218 K N 0.845 121.046 120.400 -0.332 0.000 2.217 218 K HA -0.028 4.291 4.320 -0.001 0.000 0.202 218 K C 2.097 178.613 176.600 -0.140 0.000 1.051 218 K CA 0.756 56.924 56.287 -0.199 0.000 0.952 218 K CB -0.136 32.265 32.500 -0.165 0.000 0.736 218 K HN 0.181 nan 8.250 nan 0.000 0.453 219 L N 0.771 121.916 121.223 -0.130 0.000 2.042 219 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 219 L C 2.209 179.067 176.870 -0.021 0.000 1.076 219 L CA 0.941 55.743 54.840 -0.064 0.000 0.749 219 L CB -0.445 41.584 42.059 -0.050 0.000 0.893 219 L HN 0.073 nan 8.230 nan 0.000 0.432 220 I N -1.314 119.256 120.570 0.001 0.000 2.339 220 I HA -0.081 4.088 4.170 -0.001 0.000 0.245 220 I C 0.925 177.034 176.117 -0.013 0.000 1.096 220 I CA 1.037 62.359 61.300 0.036 0.000 1.408 220 I CB -0.701 37.368 38.000 0.115 0.000 1.092 220 I HN 0.270 nan 8.210 nan 0.000 0.423 221 Q N 2.021 121.785 119.800 -0.060 0.000 2.644 221 Q HA 0.272 4.611 4.340 -0.001 0.000 0.245 221 Q C -1.852 174.094 176.000 -0.091 0.000 1.064 221 Q CA -1.703 54.059 55.803 -0.070 0.000 0.860 221 Q CB 1.258 29.950 28.738 -0.078 0.000 1.145 221 Q HN 0.267 nan 8.270 nan 0.000 0.515 222 P HA -0.006 nan 4.420 nan 0.000 0.245 222 P C -0.183 177.070 177.300 -0.077 0.000 1.212 222 P CA 0.440 63.488 63.100 -0.087 0.000 0.774 222 P CB 0.772 32.420 31.700 -0.087 0.000 0.999 223 R N -0.598 119.861 120.500 -0.068 0.000 2.626 223 R HA 0.540 4.879 4.340 -0.001 0.000 0.274 223 R C -0.793 175.472 176.300 -0.058 0.000 1.031 223 R CA -0.389 55.675 56.100 -0.059 0.000 0.898 223 R CB 2.174 32.443 30.300 -0.052 0.000 1.222 223 R HN -0.104 nan 8.270 nan 0.000 0.455 224 T N -1.306 113.215 114.554 -0.054 0.000 3.109 224 T HA 0.520 4.869 4.350 -0.001 0.000 0.311 224 T C -0.290 174.384 174.700 -0.044 0.000 1.011 224 T CA -0.968 61.100 62.100 -0.052 0.000 1.026 224 T CB 1.913 70.747 68.868 -0.058 0.000 1.047 224 T HN 0.658 nan 8.240 nan 0.000 0.448 225 G N 1.698 110.470 108.800 -0.045 0.000 2.866 225 G HA2 0.507 4.467 3.960 -0.001 0.000 0.318 225 G HA3 0.507 4.467 3.960 -0.001 0.000 0.318 225 G C -0.267 174.611 174.900 -0.036 0.000 1.336 225 G CA -0.675 44.405 45.100 -0.033 0.000 1.067 225 G HN 0.745 nan 8.290 nan 0.000 0.515 226 T N 2.382 116.922 114.554 -0.023 0.000 2.743 226 T HA 0.144 4.493 4.350 -0.001 0.000 0.290 226 T C 0.148 174.865 174.700 0.027 0.000 0.908 226 T CA -0.012 62.050 62.100 -0.063 0.000 1.092 226 T CB 0.738 69.560 68.868 -0.077 0.000 0.882 226 T HN 0.382 nan 8.240 nan 0.000 0.531 227 D N 1.698 122.105 120.400 0.011 0.000 2.413 227 D HA 0.031 4.670 4.640 -0.001 0.000 0.237 227 D C 1.426 177.830 176.300 0.173 0.000 1.171 227 D CA -0.138 53.972 54.000 0.182 0.000 0.839 227 D CB -0.003 40.836 40.800 0.065 0.000 0.950 227 D HN 0.516 nan 8.370 nan 0.000 0.499 228 H N 0.411 119.538 119.070 0.096 0.000 2.431 228 H HA -0.090 4.466 4.556 -0.001 0.000 0.297 228 H C 1.800 177.141 175.328 0.021 0.000 1.115 228 H CA 0.994 57.070 56.048 0.047 0.000 1.277 228 H CB 0.091 29.864 29.762 0.018 0.000 1.372 228 H HN 0.315 nan 8.280 nan 0.000 0.516 229 M N -0.490 119.186 119.600 0.125 0.000 2.476 229 M HA -0.045 4.434 4.480 -0.001 0.000 0.262 229 M C -0.158 175.959 176.300 -0.306 0.000 1.079 229 M CA 0.822 56.037 55.300 -0.143 0.000 1.104 229 M CB 0.156 32.550 32.600 -0.343 0.000 1.409 229 M HN 0.042 nan 8.290 nan 0.000 0.467 230 Y N -1.294 119.025 120.300 0.033 0.000 2.429 230 Y HA 0.516 5.066 4.550 -0.001 0.000 0.342 230 Y C 0.148 176.060 175.900 0.019 0.000 1.004 230 Y CA -0.761 57.350 58.100 0.018 0.000 1.075 230 Y CB 1.706 40.171 38.460 0.008 0.000 1.214 230 Y HN -0.192 nan 8.280 nan 0.000 0.455 231 S N 0.000 115.795 115.700 0.159 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.259 58.200 0.098 0.000 1.107 231 S CB 0.000 63.236 63.200 0.060 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517