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 1yau_1_R 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 0.012 0.000 0.988 4 K CA 0.000 56.293 56.287 0.010 0.000 0.838 4 K CB 0.000 32.506 32.500 0.009 0.000 1.064 5 R N 1.258 121.765 120.500 0.011 0.000 2.066 5 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 5 R C 1.894 178.203 176.300 0.014 0.000 1.131 5 R CA 1.653 57.760 56.100 0.013 0.000 0.955 5 R CB -0.216 30.091 30.300 0.012 0.000 0.851 5 R HN 0.637 nan 8.270 nan 0.000 0.432 6 A N 1.728 124.556 122.820 0.013 0.000 1.883 6 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 6 A C 2.455 180.048 177.584 0.015 0.000 1.186 6 A CA 1.754 53.799 52.037 0.014 0.000 0.624 6 A CB -0.861 18.146 19.000 0.012 0.000 0.822 6 A HN 0.393 nan 8.150 nan 0.000 0.444 7 A N -0.125 122.704 122.820 0.014 0.000 1.873 7 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 7 A C 2.202 179.797 177.584 0.019 0.000 1.193 7 A CA 1.767 53.813 52.037 0.016 0.000 0.629 7 A CB -0.836 18.172 19.000 0.014 0.000 0.826 7 A HN 0.503 nan 8.150 nan 0.000 0.447 8 L N -0.407 120.827 121.223 0.019 0.000 2.043 8 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 8 L C 2.547 179.432 176.870 0.026 0.000 1.075 8 L CA 1.297 56.150 54.840 0.022 0.000 0.752 8 L CB -0.528 41.542 42.059 0.019 0.000 0.891 8 L HN 0.413 nan 8.230 nan 0.000 0.432 9 I N -0.699 119.885 120.570 0.024 0.000 2.202 9 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 9 I C 2.567 178.702 176.117 0.031 0.000 1.091 9 I CA 1.274 62.590 61.300 0.026 0.000 1.368 9 I CB -0.800 37.213 38.000 0.022 0.000 1.058 9 I HN 0.348 nan 8.210 nan 0.000 0.410 10 Q N 1.588 121.405 119.800 0.027 0.000 2.124 10 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 10 Q C 1.859 177.880 176.000 0.034 0.000 0.977 10 Q CA 1.954 57.774 55.803 0.029 0.000 0.850 10 Q CB -0.507 28.244 28.738 0.022 0.000 0.901 10 Q HN 0.464 nan 8.270 nan 0.000 0.429 11 N N -0.814 117.907 118.700 0.034 0.000 2.166 11 N HA -0.102 4.637 4.740 -0.000 0.000 0.186 11 N C 1.514 177.060 175.510 0.060 0.000 1.019 11 N CA 1.086 54.159 53.050 0.039 0.000 0.856 11 N CB -0.194 38.314 38.487 0.034 0.000 0.993 11 N HN 0.315 nan 8.380 nan 0.000 0.426 12 L N 0.053 121.316 121.223 0.066 0.000 2.012 12 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 12 L C 2.443 179.386 176.870 0.122 0.000 1.073 12 L CA 1.388 56.286 54.840 0.096 0.000 0.748 12 L CB -0.295 41.803 42.059 0.065 0.000 0.891 12 L HN 0.294 nan 8.230 nan 0.000 0.431 13 R N -0.531 120.020 120.500 0.085 0.000 2.093 13 R HA -0.103 4.237 4.340 -0.000 0.000 0.224 13 R C 1.813 178.160 176.300 0.077 0.000 1.101 13 R CA 1.087 57.239 56.100 0.087 0.000 0.979 13 R CB -0.335 30.001 30.300 0.061 0.000 0.877 13 R HN 0.361 nan 8.270 nan 0.000 0.441 14 D N 0.603 121.035 120.400 0.053 0.000 2.149 14 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 14 D C 1.767 178.070 176.300 0.005 0.000 0.990 14 D CA 1.397 55.413 54.000 0.027 0.000 0.839 14 D CB -0.112 40.698 40.800 0.017 0.000 0.948 14 D HN 0.073 nan 8.370 nan 0.000 0.460 15 S N -0.863 114.853 115.700 0.027 0.000 2.414 15 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 15 S C 0.281 174.735 174.600 -0.243 0.000 1.022 15 S CA 0.494 58.654 58.200 -0.066 0.000 0.958 15 S CB 0.035 63.261 63.200 0.043 0.000 0.797 15 S HN 0.257 nan 8.310 nan 0.000 0.493 16 Y N 1.901 122.206 120.300 0.008 0.000 2.426 16 Y HA 0.393 4.943 4.550 -0.000 0.000 0.325 16 Y C 0.495 176.407 175.900 0.019 0.000 0.989 16 Y CA -1.000 57.105 58.100 0.008 0.000 1.284 16 Y CB 0.972 39.436 38.460 0.007 0.000 1.104 16 Y HN 0.033 nan 8.280 nan 0.000 0.481 17 T N -2.388 112.218 114.554 0.087 0.000 2.938 17 T HA 0.264 4.614 4.350 -0.000 0.000 0.285 17 T C 1.076 175.833 174.700 0.095 0.000 1.028 17 T CA -0.647 61.499 62.100 0.078 0.000 1.005 17 T CB 1.662 70.549 68.868 0.031 0.000 1.157 17 T HN 0.491 nan 8.240 nan 0.000 0.550 18 E N 0.600 120.864 120.200 0.108 0.000 2.219 18 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 18 E C 1.729 178.373 176.600 0.074 0.000 0.998 18 E CA 2.283 58.761 56.400 0.131 0.000 0.818 18 E CB -1.100 28.681 29.700 0.135 0.000 0.741 18 E HN 0.745 nan 8.360 nan 0.000 0.477 19 T N -0.378 114.195 114.554 0.031 0.000 2.777 19 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 19 T C 1.968 176.673 174.700 0.008 0.000 1.040 19 T CA 1.290 63.409 62.100 0.031 0.000 1.141 19 T CB -0.406 68.463 68.868 0.002 0.000 0.868 19 T HN 0.160 nan 8.240 nan 0.000 0.444 20 S N 2.027 117.716 115.700 -0.019 0.000 2.387 20 S HA -0.157 4.313 4.470 -0.000 0.000 0.230 20 S C 2.495 177.035 174.600 -0.100 0.000 1.035 20 S CA 1.603 59.767 58.200 -0.060 0.000 1.014 20 S CB -0.433 62.745 63.200 -0.037 0.000 0.836 20 S HN 0.768 nan 8.310 nan 0.000 0.466 21 S N 0.774 116.428 115.700 -0.077 0.000 2.421 21 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 21 S C 1.582 175.926 174.600 -0.426 0.000 1.035 21 S CA 0.110 58.164 58.200 -0.243 0.000 0.953 21 S CB -0.693 62.438 63.200 -0.115 0.000 0.810 21 S HN 0.382 nan 8.310 nan 0.000 0.497 22 F N 3.547 123.284 119.950 -0.355 0.000 2.095 22 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 22 F C 2.570 178.181 175.800 -0.315 0.000 1.104 22 F CA 0.728 58.521 58.000 -0.346 0.000 1.232 22 F CB -1.039 37.820 39.000 -0.235 0.000 0.987 22 F HN 0.274 nan 8.300 nan 0.000 0.475 23 A N -0.272 122.366 122.820 -0.303 0.000 1.917 23 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 23 A C 2.380 179.699 177.584 -0.442 0.000 1.182 23 A CA 2.271 54.093 52.037 -0.358 0.000 0.633 23 A CB -1.439 17.438 19.000 -0.204 0.000 0.819 23 A HN 0.287 nan 8.150 nan 0.000 0.448 24 V N 0.355 119.972 119.914 -0.496 0.000 2.307 24 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 24 V C 2.447 178.042 176.094 -0.832 0.000 1.045 24 V CA 1.708 63.608 62.300 -0.666 0.000 1.024 24 V CB -0.593 30.754 31.823 -0.794 0.000 0.651 24 V HN 0.521 nan 8.190 nan 0.000 0.449 25 I N 0.059 120.149 120.570 -0.800 0.000 2.208 25 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 25 I C 2.560 178.442 176.117 -0.391 0.000 1.097 25 I CA 1.648 62.600 61.300 -0.580 0.000 1.363 25 I CB -1.179 36.504 38.000 -0.530 0.000 1.051 25 I HN 0.483 nan 8.210 nan 0.000 0.413 26 E N 0.235 120.083 120.200 -0.586 0.000 2.110 26 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 26 E C 2.013 178.470 176.600 -0.239 0.000 0.988 26 E CA 1.333 57.449 56.400 -0.473 0.000 0.804 26 E CB -0.019 29.286 29.700 -0.660 0.000 0.745 26 E HN 0.418 nan 8.360 nan 0.000 0.458 27 E N 0.345 120.412 120.200 -0.221 0.000 2.072 27 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 27 E C 1.605 178.267 176.600 0.104 0.000 0.985 27 E CA 1.090 57.448 56.400 -0.069 0.000 0.801 27 E CB -0.256 29.397 29.700 -0.079 0.000 0.750 27 E HN 0.226 nan 8.360 nan 0.000 0.452 28 W N 0.802 122.019 121.300 -0.137 0.000 2.338 28 W HA 0.019 4.679 4.660 0.000 0.000 0.304 28 W C 2.435 178.904 176.519 -0.083 0.000 1.212 28 W CA 1.330 58.614 57.345 -0.101 0.000 1.264 28 W CB -1.256 28.142 29.460 -0.103 0.000 1.142 28 W HN 0.274 nan 8.180 nan 0.000 0.512 29 A N -0.635 122.263 122.820 0.129 0.000 2.015 29 A HA 0.192 4.512 4.320 -0.000 0.000 0.219 29 A C 1.946 179.547 177.584 0.029 0.000 1.163 29 A CA 2.228 54.301 52.037 0.060 0.000 0.646 29 A CB -0.627 18.385 19.000 0.020 0.000 0.806 29 A HN 0.127 nan 8.150 nan 0.000 0.448 30 A N -1.478 121.353 122.820 0.019 0.000 2.392 30 A HA 0.513 4.833 4.320 -0.000 0.000 0.217 30 A C 2.231 179.820 177.584 0.009 0.000 2.391 30 A CA 0.914 52.953 52.037 0.004 0.000 1.329 30 A CB -1.213 17.777 19.000 -0.016 0.000 1.199 30 A HN 0.656 nan 8.150 nan 0.000 0.527 31 G N -0.492 108.312 108.800 0.007 0.000 2.476 31 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 31 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 31 G C 1.471 176.378 174.900 0.013 0.000 1.164 31 G CA 2.086 47.191 45.100 0.008 0.000 0.768 31 G HN 0.472 nan 8.290 nan 0.000 0.560 32 T N 1.263 115.838 114.554 0.035 0.000 2.684 32 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 32 T C 2.435 177.113 174.700 -0.038 0.000 1.036 32 T CA 1.179 63.280 62.100 0.002 0.000 1.148 32 T CB -0.258 68.612 68.868 0.004 0.000 0.863 32 T HN 0.160 nan 8.240 nan 0.000 0.436 33 L N 0.536 121.742 121.223 -0.029 0.000 2.083 33 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 33 L C 2.872 179.731 176.870 -0.020 0.000 1.083 33 L CA 1.296 56.114 54.840 -0.036 0.000 0.752 33 L CB -0.511 41.534 42.059 -0.023 0.000 0.899 33 L HN 0.316 nan 8.230 nan 0.000 0.433 34 Q N -0.434 119.360 119.800 -0.010 0.000 2.050 34 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 34 Q C 2.140 178.138 176.000 -0.004 0.000 0.980 34 Q CA 1.739 57.538 55.803 -0.006 0.000 0.840 34 Q CB -0.089 28.647 28.738 -0.003 0.000 0.898 34 Q HN 0.282 nan 8.270 nan 0.000 0.424 35 E N 1.021 121.218 120.200 -0.004 0.000 2.118 35 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 35 E C 1.617 178.223 176.600 0.009 0.000 0.992 35 E CA 1.222 57.623 56.400 0.002 0.000 0.804 35 E CB -0.221 29.478 29.700 -0.002 0.000 0.741 35 E HN 0.375 nan 8.360 nan 0.000 0.458 36 I N 0.611 121.181 120.570 0.000 0.000 2.226 36 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 36 I C 2.349 178.471 176.117 0.009 0.000 1.100 36 I CA 1.347 62.656 61.300 0.015 0.000 1.374 36 I CB -0.386 37.609 38.000 -0.009 0.000 1.057 36 I HN 0.185 nan 8.210 nan 0.000 0.413 37 E N 0.946 121.144 120.200 -0.004 0.000 2.070 37 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 37 E C 2.272 178.870 176.600 -0.003 0.000 1.004 37 E CA 1.481 57.877 56.400 -0.007 0.000 0.805 37 E CB -0.446 29.250 29.700 -0.008 0.000 0.744 37 E HN 0.623 nan 8.360 nan 0.000 0.451 38 G N 1.825 110.627 108.800 0.002 0.000 2.514 38 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 38 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 38 G C 1.644 176.549 174.900 0.008 0.000 1.198 38 G CA 1.177 46.281 45.100 0.006 0.000 0.780 38 G HN 0.157 nan 8.290 nan 0.000 0.565 39 I N 1.620 122.202 120.570 0.020 0.000 2.194 39 I HA -0.242 3.928 4.170 -0.000 0.000 0.246 39 I C 3.305 179.418 176.117 -0.007 0.000 1.093 39 I CA 1.146 62.462 61.300 0.027 0.000 1.355 39 I CB -0.323 37.727 38.000 0.083 0.000 1.046 39 I HN 0.258 nan 8.210 nan 0.000 0.413 40 A N 0.662 123.470 122.820 -0.018 0.000 1.902 40 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 40 A C 2.334 179.897 177.584 -0.035 0.000 1.181 40 A CA 1.861 53.871 52.037 -0.045 0.000 0.623 40 A CB -0.479 18.495 19.000 -0.043 0.000 0.818 40 A HN 0.305 nan 8.150 nan 0.000 0.443 41 K N -0.400 119.989 120.400 -0.019 0.000 2.002 41 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 41 K C 2.320 178.917 176.600 -0.005 0.000 1.048 41 K CA 1.262 57.542 56.287 -0.011 0.000 0.930 41 K CB -0.392 32.104 32.500 -0.005 0.000 0.714 41 K HN 0.426 nan 8.250 nan 0.000 0.438 42 A N 1.152 123.971 122.820 -0.002 0.000 1.927 42 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 42 A C 2.318 179.903 177.584 0.002 0.000 1.185 42 A CA 2.280 54.319 52.037 0.003 0.000 0.639 42 A CB -0.934 18.070 19.000 0.006 0.000 0.820 42 A HN 0.406 nan 8.150 nan 0.000 0.451 43 A N -0.547 122.266 122.820 -0.012 0.000 1.930 43 A HA 0.246 4.566 4.320 -0.000 0.000 0.217 43 A C 2.492 180.085 177.584 0.016 0.000 1.175 43 A CA 1.865 53.894 52.037 -0.013 0.000 0.627 43 A CB -0.937 18.026 19.000 -0.061 0.000 0.815 43 A HN 1.090 nan 8.150 nan 0.000 0.443 44 A N 0.007 122.824 122.820 -0.004 0.000 1.902 44 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 44 A C 1.916 179.534 177.584 0.055 0.000 1.181 44 A CA 1.639 53.682 52.037 0.009 0.000 0.623 44 A CB -0.505 18.484 19.000 -0.019 0.000 0.818 44 A HN 0.639 nan 8.150 nan 0.000 0.443 45 E N -0.225 119.997 120.200 0.036 0.000 2.031 45 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 45 E C 2.403 179.032 176.600 0.049 0.000 0.994 45 E CA 1.027 57.449 56.400 0.037 0.000 0.800 45 E CB -0.348 29.365 29.700 0.022 0.000 0.752 45 E HN 0.596 nan 8.360 nan 0.000 0.447 46 A N 1.593 124.442 122.820 0.047 0.000 1.908 46 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 46 A C 2.078 179.698 177.584 0.060 0.000 1.181 46 A CA 1.753 53.817 52.037 0.045 0.000 0.627 46 A CB -0.888 18.130 19.000 0.031 0.000 0.818 46 A HN 0.364 nan 8.150 nan 0.000 0.445 47 H N -0.214 118.855 119.070 -0.002 0.000 2.387 47 H HA -0.123 4.433 4.556 0.000 0.000 0.299 47 H C 2.281 177.612 175.328 0.005 0.000 1.090 47 H CA 1.713 57.760 56.048 -0.001 0.000 1.332 47 H CB -0.393 29.360 29.762 -0.016 0.000 1.386 47 H HN 0.437 nan 8.280 nan 0.000 0.516 48 G N 0.266 109.125 108.800 0.099 0.000 2.433 48 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 48 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 48 G C 1.952 176.850 174.900 -0.002 0.000 1.186 48 G CA 1.197 46.326 45.100 0.048 0.000 0.779 48 G HN 0.348 nan 8.290 nan 0.000 0.543 49 V N 1.292 121.211 119.914 0.007 0.000 2.332 49 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 49 V C 2.777 178.876 176.094 0.009 0.000 1.055 49 V CA 1.687 63.995 62.300 0.012 0.000 1.038 49 V CB -0.418 31.419 31.823 0.022 0.000 0.651 49 V HN 0.410 nan 8.190 nan 0.000 0.450 50 I N -0.661 119.895 120.570 -0.024 0.000 2.439 50 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 50 I C 2.692 178.757 176.117 -0.086 0.000 1.139 50 I CA 1.248 62.534 61.300 -0.025 0.000 1.438 50 I CB -0.429 37.526 38.000 -0.075 0.000 1.085 50 I HN 0.158 nan 8.210 nan 0.000 0.427 51 R N 1.278 121.691 120.500 -0.146 0.000 2.092 51 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 51 R C 0.647 176.922 176.300 -0.041 0.000 1.119 51 R CA 0.973 57.002 56.100 -0.118 0.000 0.970 51 R CB -0.042 30.194 30.300 -0.107 0.000 0.864 51 R HN 0.330 nan 8.270 nan 0.000 0.440 52 N N 1.028 119.720 118.700 -0.014 0.000 2.878 52 N HA 0.051 4.791 4.740 -0.000 0.000 0.282 52 N C -1.164 174.366 175.510 0.033 0.000 1.284 52 N CA 0.344 53.400 53.050 0.010 0.000 1.053 52 N CB 0.900 39.395 38.487 0.013 0.000 1.382 52 N HN 0.013 nan 8.380 nan 0.000 0.529 53 S N -0.912 114.817 115.700 0.048 0.000 2.537 53 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 53 S C -0.336 174.345 174.600 0.135 0.000 1.142 53 S CA -0.739 57.528 58.200 0.113 0.000 0.870 53 S CB 2.163 65.492 63.200 0.215 0.000 1.112 53 S HN 0.107 nan 8.310 nan 0.000 0.466 54 T N 2.125 116.774 114.554 0.158 0.000 2.888 54 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 54 T C -1.517 173.366 174.700 0.306 0.000 1.017 54 T CA -0.425 61.781 62.100 0.177 0.000 1.022 54 T CB 0.646 69.567 68.868 0.089 0.000 1.013 54 T HN 0.432 nan 8.240 nan 0.000 0.465 55 Y N 0.501 120.799 120.300 -0.003 0.000 2.393 55 Y HA 0.672 5.221 4.550 -0.001 0.000 0.341 55 Y C 0.629 176.528 175.900 -0.002 0.000 0.988 55 Y CA -0.794 57.305 58.100 -0.002 0.000 1.078 55 Y CB 1.982 40.442 38.460 0.000 0.000 1.203 55 Y HN 0.935 nan 8.280 nan 0.000 0.453 56 G N 1.725 110.548 108.800 0.039 0.000 3.042 56 G HA2 0.393 4.353 3.960 -0.000 0.000 0.278 56 G HA3 0.393 4.353 3.960 -0.000 0.000 0.278 56 G C 0.003 174.898 174.900 -0.009 0.000 1.371 56 G CA -1.120 43.993 45.100 0.022 0.000 1.009 56 G HN 0.669 nan 8.290 nan 0.000 0.523 57 R N -1.022 119.474 120.500 -0.005 0.000 2.339 57 R HA 0.238 4.578 4.340 -0.000 0.000 0.199 57 R C 1.836 178.112 176.300 -0.040 0.000 1.018 57 R CA 1.212 57.305 56.100 -0.012 0.000 1.036 57 R CB -0.152 30.146 30.300 -0.003 0.000 0.899 57 R HN 0.335 nan 8.270 nan 0.000 0.473 58 A N 1.266 124.049 122.820 -0.061 0.000 1.930 58 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 58 A C 1.847 179.359 177.584 -0.120 0.000 1.175 58 A CA 1.021 53.011 52.037 -0.078 0.000 0.627 58 A CB -0.172 18.781 19.000 -0.078 0.000 0.815 58 A HN 0.296 nan 8.150 nan 0.000 0.443 59 Q N -0.463 119.219 119.800 -0.196 0.000 2.291 59 Q HA 0.126 4.466 4.340 -0.000 0.000 0.205 59 Q C 1.901 177.821 176.000 -0.134 0.000 0.970 59 Q CA 1.335 56.955 55.803 -0.306 0.000 0.876 59 Q CB -0.492 27.770 28.738 -0.794 0.000 0.935 59 Q HN 0.643 nan 8.270 nan 0.000 0.455 60 A N -0.623 122.160 122.820 -0.062 0.000 2.251 60 A HA 0.038 4.358 4.320 -0.000 0.000 0.209 60 A C 1.506 179.071 177.584 -0.032 0.000 1.187 60 A CA 0.456 52.481 52.037 -0.020 0.000 0.823 60 A CB 0.086 19.087 19.000 0.002 0.000 0.846 60 A HN 0.249 nan 8.150 nan 0.000 0.486 61 E N -0.832 119.341 120.200 -0.044 0.000 2.434 61 E HA 0.161 4.511 4.350 -0.000 0.000 0.207 61 E C 0.364 176.942 176.600 -0.037 0.000 0.929 61 E CA 0.159 56.537 56.400 -0.037 0.000 1.001 61 E CB 0.377 30.054 29.700 -0.038 0.000 1.016 61 E HN 0.248 nan 8.360 nan 0.000 0.502 62 K N 0.182 120.556 120.400 -0.044 0.000 2.371 62 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 62 K C -1.355 175.231 176.600 -0.024 0.000 0.934 62 K CA -0.483 55.784 56.287 -0.034 0.000 0.798 62 K CB 2.164 34.641 32.500 -0.039 0.000 1.204 62 K HN -0.158 nan 8.250 nan 0.000 0.427 63 S N 3.739 119.435 115.700 -0.007 0.000 2.420 63 S HA 0.337 4.807 4.470 -0.000 0.000 0.313 63 S C -2.381 172.250 174.600 0.052 0.000 1.079 63 S CA -1.488 56.723 58.200 0.020 0.000 1.104 63 S CB 0.707 63.912 63.200 0.008 0.000 0.969 63 S HN 0.313 nan 8.310 nan 0.000 0.471 64 P HA 0.093 nan 4.420 nan 0.000 0.267 64 P C 0.519 177.859 177.300 0.066 0.000 1.328 64 P CA 0.023 63.164 63.100 0.068 0.000 0.990 64 P CB 0.330 32.086 31.700 0.094 0.000 1.168 65 E N 2.129 122.355 120.200 0.042 0.000 2.284 65 E HA -0.268 4.082 4.350 -0.000 0.000 0.200 65 E C 1.584 178.200 176.600 0.027 0.000 1.008 65 E CA 1.078 57.499 56.400 0.035 0.000 0.829 65 E CB 0.200 29.914 29.700 0.023 0.000 0.744 65 E HN 0.515 nan 8.360 nan 0.000 0.491 66 Q N -0.108 119.706 119.800 0.023 0.000 2.137 66 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 66 Q C 2.267 178.266 176.000 -0.003 0.000 0.960 66 Q CA 0.606 56.417 55.803 0.013 0.000 0.847 66 Q CB 0.151 28.898 28.738 0.015 0.000 0.915 66 Q HN 0.347 nan 8.270 nan 0.000 0.448 67 L N 0.332 121.546 121.223 -0.015 0.000 2.072 67 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 67 L C 2.440 179.242 176.870 -0.113 0.000 1.079 67 L CA 0.742 55.525 54.840 -0.095 0.000 0.752 67 L CB -0.657 41.303 42.059 -0.166 0.000 0.906 67 L HN 0.254 nan 8.230 nan 0.000 0.436 68 L N 0.276 121.482 121.223 -0.029 0.000 2.081 68 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 68 L C 2.643 179.522 176.870 0.015 0.000 1.080 68 L CA 1.471 56.322 54.840 0.018 0.000 0.754 68 L CB -1.118 40.984 42.059 0.070 0.000 0.893 68 L HN 0.337 nan 8.230 nan 0.000 0.433 69 G N -0.836 107.972 108.800 0.012 0.000 2.430 69 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 69 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 69 G C 1.590 176.503 174.900 0.021 0.000 1.146 69 G CA 0.542 45.654 45.100 0.020 0.000 0.793 69 G HN 0.153 nan 8.290 nan 0.000 0.537 70 V N 1.082 120.999 119.914 0.006 0.000 2.261 70 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 70 V C 2.917 179.036 176.094 0.043 0.000 1.047 70 V CA 1.525 63.833 62.300 0.013 0.000 1.015 70 V CB -0.524 31.291 31.823 -0.013 0.000 0.642 70 V HN 0.326 nan 8.190 nan 0.000 0.446 71 L N -0.388 120.846 121.223 0.017 0.000 2.012 71 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 71 L C 2.672 179.608 176.870 0.110 0.000 1.073 71 L CA 2.067 56.950 54.840 0.071 0.000 0.748 71 L CB -0.665 41.399 42.059 0.009 0.000 0.891 71 L HN 0.369 nan 8.230 nan 0.000 0.431 72 Q N 0.330 120.172 119.800 0.070 0.000 2.096 72 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 72 Q C 2.292 178.330 176.000 0.063 0.000 0.982 72 Q CA 1.860 57.701 55.803 0.063 0.000 0.850 72 Q CB -0.160 28.608 28.738 0.049 0.000 0.901 72 Q HN 0.258 nan 8.270 nan 0.000 0.422 73 R N -1.413 119.129 120.500 0.070 0.000 2.075 73 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 73 R C 2.123 178.479 176.300 0.093 0.000 1.126 73 R CA 1.334 57.473 56.100 0.066 0.000 0.963 73 R CB -0.493 29.842 30.300 0.059 0.000 0.858 73 R HN 0.408 nan 8.270 nan 0.000 0.435 74 Y N 1.691 121.988 120.300 -0.005 0.000 2.081 74 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 74 Y C 2.432 178.326 175.900 -0.010 0.000 1.163 74 Y CA 2.364 60.458 58.100 -0.011 0.000 1.135 74 Y CB -0.554 37.899 38.460 -0.011 0.000 0.970 74 Y HN 0.210 nan 8.280 nan 0.000 0.498 75 Q N -0.204 119.554 119.800 -0.070 0.000 2.096 75 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 75 Q C 1.653 177.595 176.000 -0.096 0.000 0.982 75 Q CA 2.076 57.793 55.803 -0.143 0.000 0.850 75 Q CB -0.160 28.558 28.738 -0.034 0.000 0.901 75 Q HN 0.487 nan 8.270 nan 0.000 0.422 76 D N 0.284 120.669 120.400 -0.024 0.000 2.178 76 D HA -0.143 4.496 4.640 -0.000 0.000 0.202 76 D C 1.882 178.158 176.300 -0.040 0.000 0.974 76 D CA 0.645 54.657 54.000 0.020 0.000 0.841 76 D CB -0.097 40.719 40.800 0.026 0.000 0.953 76 D HN 0.278 nan 8.370 nan 0.000 0.478 77 L N 0.507 121.671 121.223 -0.098 0.000 1.988 77 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 77 L C 2.337 179.106 176.870 -0.169 0.000 1.071 77 L CA 1.532 56.297 54.840 -0.125 0.000 0.744 77 L CB -0.424 41.566 42.059 -0.114 0.000 0.893 77 L HN 0.010 nan 8.230 nan 0.000 0.433 78 C N -0.329 118.784 119.300 -0.312 0.000 2.385 78 C HA -0.283 4.177 4.460 -0.000 0.000 0.275 78 C C 2.696 177.663 174.990 -0.038 0.000 1.207 78 C CA 1.409 60.269 59.018 -0.263 0.000 1.760 78 C CB -1.659 25.820 27.740 -0.434 0.000 2.051 78 C HN 0.731 nan 8.230 nan 0.000 0.467 79 H N 1.096 120.089 119.070 -0.129 0.000 2.290 79 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 79 H C 1.962 177.325 175.328 0.058 0.000 1.087 79 H CA 1.881 57.903 56.048 -0.044 0.000 1.291 79 H CB -0.167 29.563 29.762 -0.054 0.000 1.369 79 H HN 0.478 nan 8.280 nan 0.000 0.492 80 N N 0.543 119.183 118.700 -0.100 0.000 2.142 80 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 80 N C 2.189 177.752 175.510 0.089 0.000 1.023 80 N CA 1.131 54.118 53.050 -0.104 0.000 0.852 80 N CB -0.421 38.005 38.487 -0.103 0.000 0.998 80 N HN 0.217 nan 8.380 nan 0.000 0.424 81 V N 1.129 121.096 119.914 0.088 0.000 2.295 81 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 81 V C 2.089 178.332 176.094 0.248 0.000 1.049 81 V CA 1.405 63.789 62.300 0.140 0.000 1.024 81 V CB -0.777 30.966 31.823 -0.134 0.000 0.648 81 V HN 0.223 nan 8.190 nan 0.000 0.447 82 Y N 0.470 120.822 120.300 0.086 0.000 2.053 82 Y HA -0.372 4.179 4.550 0.000 0.000 0.277 82 Y C 2.654 178.637 175.900 0.138 0.000 1.159 82 Y CA 2.341 60.507 58.100 0.110 0.000 1.125 82 Y CB -0.650 37.863 38.460 0.088 0.000 0.969 82 Y HN 0.256 nan 8.280 nan 0.000 0.492 83 C N 0.183 119.673 119.300 0.317 0.000 2.422 83 C HA -0.199 4.261 4.460 -0.000 0.000 0.279 83 C C 2.588 177.628 174.990 0.084 0.000 1.305 83 C CA 1.393 60.531 59.018 0.201 0.000 1.757 83 C CB -1.201 26.654 27.740 0.192 0.000 1.962 83 C HN 0.649 nan 8.230 nan 0.000 0.499 84 Q N 0.663 120.532 119.800 0.116 0.000 2.083 84 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 84 Q C 2.572 178.555 176.000 -0.029 0.000 0.969 84 Q CA 1.520 57.350 55.803 0.044 0.000 0.838 84 Q CB -0.356 28.472 28.738 0.151 0.000 0.900 84 Q HN 0.703 nan 8.270 nan 0.000 0.436 85 A N 1.517 124.436 122.820 0.164 0.000 1.927 85 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 85 A C 1.924 179.466 177.584 -0.069 0.000 1.185 85 A CA 1.643 53.736 52.037 0.093 0.000 0.639 85 A CB -0.467 18.607 19.000 0.123 0.000 0.820 85 A HN 0.247 nan 8.150 nan 0.000 0.451 86 E N -0.742 119.380 120.200 -0.131 0.000 2.204 86 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 86 E C 2.090 178.640 176.600 -0.084 0.000 0.989 86 E CA 1.450 57.768 56.400 -0.136 0.000 0.824 86 E CB -0.649 28.966 29.700 -0.142 0.000 0.756 86 E HN 0.618 nan 8.360 nan 0.000 0.477 87 T N 1.601 116.129 114.554 -0.044 0.000 2.708 87 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 87 T C 2.092 176.782 174.700 -0.016 0.000 1.037 87 T CA 0.957 63.069 62.100 0.020 0.000 1.146 87 T CB -0.158 68.725 68.868 0.024 0.000 0.865 87 T HN 0.130 nan 8.240 nan 0.000 0.435 88 I N 0.720 121.237 120.570 -0.089 0.000 2.179 88 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 88 I C 2.750 178.865 176.117 -0.003 0.000 1.088 88 I CA 1.310 62.572 61.300 -0.063 0.000 1.357 88 I CB -0.473 37.442 38.000 -0.142 0.000 1.051 88 I HN 0.127 nan 8.210 nan 0.000 0.409 89 R N 0.423 120.906 120.500 -0.028 0.000 2.103 89 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 89 R C 2.352 178.623 176.300 -0.047 0.000 1.142 89 R CA 2.058 58.144 56.100 -0.023 0.000 0.960 89 R CB -0.963 29.313 30.300 -0.041 0.000 0.858 89 R HN 0.379 nan 8.270 nan 0.000 0.439 90 T N 0.984 115.472 114.554 -0.109 0.000 2.708 90 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 90 T C 2.063 176.701 174.700 -0.103 0.000 1.037 90 T CA 1.367 63.348 62.100 -0.199 0.000 1.146 90 T CB -0.207 68.353 68.868 -0.512 0.000 0.865 90 T HN -0.000 nan 8.240 nan 0.000 0.435 91 V N 1.400 121.312 119.914 -0.004 0.000 2.324 91 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 91 V C 2.314 178.449 176.094 0.069 0.000 1.060 91 V CA 1.602 63.956 62.300 0.090 0.000 1.042 91 V CB -0.609 31.302 31.823 0.147 0.000 0.650 91 V HN 0.498 nan 8.190 nan 0.000 0.450 92 I N 0.164 120.766 120.570 0.053 0.000 2.235 92 I HA -0.126 4.044 4.170 -0.000 0.000 0.241 92 I C 2.699 178.818 176.117 0.003 0.000 1.085 92 I CA 1.286 62.606 61.300 0.034 0.000 1.378 92 I CB -0.764 37.259 38.000 0.038 0.000 1.076 92 I HN 0.247 nan 8.210 nan 0.000 0.415 93 A N 1.733 124.551 122.820 -0.003 0.000 1.986 93 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 93 A C 2.223 179.804 177.584 -0.005 0.000 1.171 93 A CA 1.918 53.952 52.037 -0.005 0.000 0.640 93 A CB -1.036 17.958 19.000 -0.010 0.000 0.811 93 A HN 0.659 nan 8.150 nan 0.000 0.451 94 I N -4.757 115.808 120.570 -0.009 0.000 3.684 94 I HA 0.160 4.330 4.170 -0.000 0.000 0.304 94 I C 1.356 177.482 176.117 0.014 0.000 1.278 94 I CA 0.522 61.824 61.300 0.003 0.000 1.272 94 I CB -0.057 37.945 38.000 0.004 0.000 1.029 94 I HN 0.103 nan 8.210 nan 0.000 0.458 95 R N 0.615 121.120 120.500 0.008 0.000 2.508 95 R HA 0.452 4.792 4.340 -0.000 0.000 0.300 95 R C 0.220 176.508 176.300 -0.019 0.000 0.970 95 R CA -0.409 55.693 56.100 0.003 0.000 1.102 95 R CB 0.679 30.985 30.300 0.010 0.000 1.246 95 R HN 0.273 nan 8.270 nan 0.000 0.539 96 I N 4.271 124.827 120.570 -0.022 0.000 2.668 96 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 96 I C -1.619 174.492 176.117 -0.010 0.000 1.168 96 I CA -1.237 60.041 61.300 -0.038 0.000 1.424 96 I CB 0.481 38.475 38.000 -0.010 0.000 1.377 96 I HN -0.079 nan 8.210 nan 0.000 0.560 97 P HA 0.105 nan 4.420 nan 0.000 0.282 97 P C -0.624 176.685 177.300 0.016 0.000 1.287 97 P CA -0.713 62.382 63.100 -0.007 0.000 0.792 97 P CB 0.454 32.138 31.700 -0.027 0.000 1.163 98 E N 0.134 120.346 120.200 0.020 0.000 2.608 98 E HA -0.183 4.167 4.350 -0.000 0.000 0.259 98 E C -0.232 176.402 176.600 0.056 0.000 0.951 98 E CA 0.192 56.618 56.400 0.045 0.000 0.945 98 E CB -0.126 29.592 29.700 0.030 0.000 0.916 98 E HN 0.413 nan 8.360 nan 0.000 0.477 99 H N 4.506 123.586 119.070 0.015 0.000 3.091 99 H HA 0.100 4.656 4.556 -0.000 0.000 0.289 99 H C -0.707 174.629 175.328 0.014 0.000 0.995 99 H CA 0.715 56.775 56.048 0.021 0.000 1.461 99 H CB 0.357 30.133 29.762 0.022 0.000 1.510 99 H HN 0.343 nan 8.280 nan 0.000 0.546 100 K N 3.323 123.498 120.400 -0.374 0.000 2.482 100 K HA 0.146 4.466 4.320 -0.000 0.000 0.257 100 K C -0.134 176.323 176.600 -0.238 0.000 0.969 100 K CA -0.955 55.226 56.287 -0.178 0.000 0.842 100 K CB 1.685 34.131 32.500 -0.089 0.000 1.359 100 K HN 0.603 nan 8.250 nan 0.000 0.441 101 E N 1.787 121.933 120.200 -0.089 0.000 2.403 101 E HA 0.008 4.358 4.350 -0.000 0.000 0.188 101 E C -0.372 176.198 176.600 -0.051 0.000 1.056 101 E CA 0.304 56.669 56.400 -0.059 0.000 0.892 101 E CB 0.256 29.957 29.700 0.001 0.000 1.049 101 E HN 0.588 nan 8.360 nan 0.000 0.465 102 E N -0.468 119.695 120.200 -0.062 0.000 2.430 102 E HA 0.275 4.625 4.350 -0.000 0.000 0.279 102 E C -0.911 175.656 176.600 -0.055 0.000 1.003 102 E CA -0.713 55.659 56.400 -0.047 0.000 0.801 102 E CB 1.069 30.749 29.700 -0.034 0.000 1.313 102 E HN -0.210 nan 8.360 nan 0.000 0.459 103 D N 0.377 120.748 120.400 -0.048 0.000 2.699 103 D HA -0.139 4.501 4.640 -0.000 0.000 0.239 103 D C -0.672 175.593 176.300 -0.058 0.000 1.136 103 D CA 0.712 54.681 54.000 -0.051 0.000 0.668 103 D CB -1.349 39.421 40.800 -0.050 0.000 1.060 103 D HN 0.532 nan 8.370 nan 0.000 0.429 104 N N -0.128 118.540 118.700 -0.054 0.000 2.234 104 N HA 0.179 4.919 4.740 -0.000 0.000 0.227 104 N C 1.795 177.280 175.510 -0.041 0.000 1.151 104 N CA -0.201 52.818 53.050 -0.052 0.000 0.865 104 N CB 0.173 38.631 38.487 -0.049 0.000 1.066 104 N HN 0.386 nan 8.380 nan 0.000 0.515 105 L N -0.239 120.957 121.223 -0.045 0.000 2.046 105 L HA -0.057 4.282 4.340 -0.000 0.000 0.208 105 L C 2.439 179.275 176.870 -0.057 0.000 1.077 105 L CA 1.675 56.489 54.840 -0.044 0.000 0.747 105 L CB -0.720 41.311 42.059 -0.047 0.000 0.896 105 L HN 0.175 nan 8.230 nan 0.000 0.432 106 G N -0.278 108.479 108.800 -0.072 0.000 2.404 106 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 106 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 106 G C 1.603 176.441 174.900 -0.103 0.000 1.174 106 G CA 0.831 45.876 45.100 -0.091 0.000 0.780 106 G HN 0.176 nan 8.290 nan 0.000 0.537 107 V N 1.638 121.491 119.914 -0.102 0.000 2.392 107 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 107 V C 3.295 179.310 176.094 -0.133 0.000 1.059 107 V CA 2.001 64.211 62.300 -0.150 0.000 1.051 107 V CB -0.798 30.968 31.823 -0.093 0.000 0.658 107 V HN 0.483 nan 8.190 nan 0.000 0.455 108 A N -0.267 122.534 122.820 -0.031 0.000 1.930 108 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 108 A C 2.372 179.957 177.584 0.001 0.000 1.175 108 A CA 1.854 53.909 52.037 0.030 0.000 0.627 108 A CB -0.543 18.471 19.000 0.023 0.000 0.815 108 A HN 0.357 nan 8.150 nan 0.000 0.443 109 V N -0.030 119.858 119.914 -0.043 0.000 2.295 109 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 109 V C 2.614 178.675 176.094 -0.055 0.000 1.049 109 V CA 2.283 64.555 62.300 -0.046 0.000 1.024 109 V CB -1.094 30.684 31.823 -0.075 0.000 0.648 109 V HN 0.634 nan 8.190 nan 0.000 0.447 110 Q N -0.870 118.858 119.800 -0.120 0.000 2.077 110 Q HA -0.241 4.099 4.340 -0.000 0.000 0.206 110 Q C 2.337 178.268 176.000 -0.116 0.000 0.989 110 Q CA 1.967 57.678 55.803 -0.153 0.000 0.853 110 Q CB -0.278 28.304 28.738 -0.259 0.000 0.907 110 Q HN 0.717 nan 8.270 nan 0.000 0.418 111 H N -0.461 118.614 119.070 0.009 0.000 2.395 111 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 111 H C 2.057 177.397 175.328 0.021 0.000 1.070 111 H CA 1.269 57.326 56.048 0.016 0.000 1.356 111 H CB -0.300 29.470 29.762 0.012 0.000 1.401 111 H HN 0.326 nan 8.280 nan 0.000 0.524 112 A N 0.726 123.617 122.820 0.117 0.000 1.902 112 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 112 A C 2.790 180.419 177.584 0.075 0.000 1.181 112 A CA 1.796 53.881 52.037 0.080 0.000 0.623 112 A CB -0.807 18.224 19.000 0.052 0.000 0.818 112 A HN 0.224 nan 8.150 nan 0.000 0.443 113 V N -0.134 119.819 119.914 0.065 0.000 2.453 113 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 113 V C 2.468 178.618 176.094 0.094 0.000 1.048 113 V CA 1.511 63.861 62.300 0.083 0.000 1.049 113 V CB -0.697 31.178 31.823 0.086 0.000 0.672 113 V HN 0.546 nan 8.190 nan 0.000 0.457 114 L N 0.211 121.486 121.223 0.087 0.000 2.127 114 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 114 L C 2.529 179.452 176.870 0.088 0.000 1.089 114 L CA 1.982 56.876 54.840 0.091 0.000 0.757 114 L CB -0.481 41.643 42.059 0.109 0.000 0.899 114 L HN 0.367 nan 8.230 nan 0.000 0.434 115 K N 0.745 121.199 120.400 0.090 0.000 2.044 115 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 115 K C 2.172 178.814 176.600 0.070 0.000 1.049 115 K CA 1.067 57.399 56.287 0.075 0.000 0.945 115 K CB -0.080 32.462 32.500 0.071 0.000 0.724 115 K HN 0.176 nan 8.250 nan 0.000 0.440 116 I N 1.220 121.835 120.570 0.075 0.000 2.208 116 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 116 I C 1.910 178.077 176.117 0.083 0.000 1.097 116 I CA 1.382 62.727 61.300 0.075 0.000 1.363 116 I CB 0.005 38.054 38.000 0.081 0.000 1.051 116 I HN 0.293 nan 8.210 nan 0.000 0.413 117 I N 0.583 121.212 120.570 0.098 0.000 2.315 117 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 117 I C 1.928 178.085 176.117 0.067 0.000 1.117 117 I CA 1.193 62.554 61.300 0.102 0.000 1.404 117 I CB -0.608 37.456 38.000 0.106 0.000 1.071 117 I HN 0.225 nan 8.210 nan 0.000 0.419 118 D N 0.633 121.069 120.400 0.059 0.000 2.178 118 D HA -0.224 4.416 4.640 -0.000 0.000 0.201 118 D C 1.996 178.334 176.300 0.063 0.000 0.980 118 D CA 1.122 55.155 54.000 0.055 0.000 0.842 118 D CB -0.205 40.628 40.800 0.056 0.000 0.948 118 D HN 0.471 nan 8.370 nan 0.000 0.472 119 E N 0.167 120.404 120.200 0.061 0.000 2.107 119 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 119 E C 2.130 178.764 176.600 0.057 0.000 0.982 119 E CA 0.216 56.652 56.400 0.060 0.000 0.809 119 E CB -0.027 29.705 29.700 0.054 0.000 0.756 119 E HN 0.084 nan 8.360 nan 0.000 0.459 120 L N 1.709 122.959 121.223 0.044 0.000 2.012 120 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 120 L C 1.922 178.823 176.870 0.051 0.000 1.073 120 L CA 2.023 56.876 54.840 0.021 0.000 0.748 120 L CB -0.364 41.702 42.059 0.011 0.000 0.891 120 L HN 0.135 nan 8.230 nan 0.000 0.431 121 E N -0.684 119.560 120.200 0.073 0.000 2.046 121 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 121 E C 2.095 178.806 176.600 0.185 0.000 0.982 121 E CA 1.173 57.658 56.400 0.141 0.000 0.800 121 E CB -0.037 29.691 29.700 0.046 0.000 0.756 121 E HN 0.414 nan 8.360 nan 0.000 0.449 122 I N 1.250 121.901 120.570 0.135 0.000 2.260 122 I HA -0.114 4.056 4.170 -0.000 0.000 0.237 122 I C 2.131 178.310 176.117 0.104 0.000 1.075 122 I CA 1.287 62.663 61.300 0.127 0.000 1.376 122 I CB -0.862 37.199 38.000 0.103 0.000 1.107 122 I HN -0.080 nan 8.210 nan 0.000 0.420 123 K N 0.360 120.815 120.400 0.092 0.000 2.031 123 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 123 K C 2.076 178.741 176.600 0.108 0.000 1.049 123 K CA 1.624 57.966 56.287 0.091 0.000 0.939 123 K CB -0.401 32.152 32.500 0.089 0.000 0.717 123 K HN 0.240 nan 8.250 nan 0.000 0.438 124 T N 1.043 115.662 114.554 0.108 0.000 2.770 124 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 124 T C 1.530 176.293 174.700 0.105 0.000 1.039 124 T CA 0.966 63.143 62.100 0.128 0.000 1.142 124 T CB -0.053 68.838 68.868 0.039 0.000 0.868 124 T HN 0.054 nan 8.240 nan 0.000 0.435 125 L N 0.633 121.898 121.223 0.070 0.000 2.592 125 L HA 0.297 4.637 4.340 -0.000 0.000 0.227 125 L C 1.724 178.596 176.870 0.003 0.000 1.127 125 L CA -0.033 54.823 54.840 0.027 0.000 0.884 125 L CB -0.624 41.461 42.059 0.043 0.000 1.065 125 L HN 0.442 nan 8.230 nan 0.000 0.457 126 G N 1.196 110.027 108.800 0.051 0.000 2.422 126 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.301 126 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.301 126 G C 1.111 176.032 174.900 0.035 0.000 0.981 126 G CA 0.757 45.889 45.100 0.054 0.000 0.994 126 G HN 0.560 nan 8.290 nan 0.000 0.514 127 S N -1.230 114.499 115.700 0.047 0.000 2.453 127 S HA 0.295 4.765 4.470 -0.000 0.000 0.231 127 S C 1.591 176.289 174.600 0.164 0.000 1.005 127 S CA 0.852 59.057 58.200 0.008 0.000 0.949 127 S CB 0.262 63.459 63.200 -0.005 0.000 0.774 127 S HN 1.555 nan 8.310 nan 0.000 0.510 128 G N 0.602 109.501 108.800 0.165 0.000 2.467 128 G HA2 0.303 4.263 3.960 -0.000 0.000 0.257 128 G HA3 0.303 4.263 3.960 -0.000 0.000 0.257 128 G C 0.337 175.320 174.900 0.137 0.000 1.227 128 G CA -0.493 44.691 45.100 0.141 0.000 0.835 128 G HN 0.353 nan 8.290 nan 0.000 0.556 129 E N 0.484 120.723 120.200 0.065 0.000 2.114 129 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 129 E C 0.515 177.131 176.600 0.028 0.000 1.008 129 E CA 1.269 57.673 56.400 0.006 0.000 0.810 129 E CB 0.058 29.748 29.700 -0.016 0.000 0.739 129 E HN 0.358 nan 8.360 nan 0.000 0.456 130 K N 0.103 120.529 120.400 0.043 0.000 2.468 130 K HA 0.197 4.517 4.320 -0.000 0.000 0.252 130 K C -0.941 175.691 176.600 0.052 0.000 0.932 130 K CA -0.443 55.870 56.287 0.042 0.000 0.794 130 K CB 2.181 34.697 32.500 0.027 0.000 1.241 130 K HN -0.022 nan 8.250 nan 0.000 0.428 131 S N 0.540 116.272 115.700 0.053 0.000 2.617 131 S HA 0.529 4.999 4.470 -0.000 0.000 0.269 131 S C 0.587 175.210 174.600 0.038 0.000 1.292 131 S CA -0.748 57.482 58.200 0.050 0.000 1.010 131 S CB 1.466 64.696 63.200 0.050 0.000 0.944 131 S HN 0.687 nan 8.310 nan 0.000 0.536 132 G N 0.246 109.068 108.800 0.036 0.000 2.574 132 G HA2 0.383 4.343 3.960 -0.000 0.000 0.248 132 G HA3 0.383 4.343 3.960 -0.000 0.000 0.248 132 G C 0.799 175.713 174.900 0.024 0.000 1.422 132 G CA -0.187 44.930 45.100 0.028 0.000 1.051 132 G HN 1.108 nan 8.290 nan 0.000 0.560 133 S N -1.199 114.513 115.700 0.020 0.000 2.660 133 S HA 0.107 4.577 4.470 -0.000 0.000 0.223 133 S C 1.939 176.549 174.600 0.016 0.000 0.963 133 S CA 0.781 58.990 58.200 0.016 0.000 0.932 133 S CB 0.106 63.314 63.200 0.013 0.000 0.775 133 S HN 0.785 nan 8.310 nan 0.000 0.531 134 G N 0.908 109.721 108.800 0.020 0.000 2.464 134 G HA2 0.465 4.425 3.960 -0.000 0.000 0.217 134 G HA3 0.465 4.425 3.960 -0.000 0.000 0.217 134 G C 0.889 175.800 174.900 0.019 0.000 1.138 134 G CA 0.169 45.282 45.100 0.021 0.000 0.793 134 G HN 1.246 nan 8.290 nan 0.000 0.539 135 G N -1.284 107.528 108.800 0.021 0.000 2.526 135 G HA2 0.419 4.379 3.960 -0.000 0.000 0.250 135 G HA3 0.419 4.379 3.960 -0.000 0.000 0.250 135 G C -0.261 174.653 174.900 0.023 0.000 1.289 135 G CA -0.205 44.906 45.100 0.018 0.000 0.947 135 G HN 1.340 nan 8.290 nan 0.000 0.517 136 A N 0.872 123.702 122.820 0.018 0.000 2.644 136 A HA 0.771 5.090 4.320 -0.000 0.000 0.343 136 A C -0.607 176.976 177.584 -0.002 0.000 1.324 136 A CA -0.287 51.763 52.037 0.022 0.000 0.846 136 A CB 0.799 19.818 19.000 0.031 0.000 1.128 136 A HN 0.727 nan 8.150 nan 0.000 0.484 137 P HA 0.009 nan 4.420 nan 0.000 0.245 137 P C 0.607 177.837 177.300 -0.116 0.000 1.212 137 P CA 0.650 63.722 63.100 -0.047 0.000 0.774 137 P CB 0.128 31.819 31.700 -0.014 0.000 0.999 138 T N 1.115 115.635 114.554 -0.056 0.000 2.909 138 T HA 0.269 4.619 4.350 -0.000 0.000 0.289 138 T C -1.555 173.094 174.700 -0.084 0.000 1.005 138 T CA -1.751 60.307 62.100 -0.070 0.000 1.084 138 T CB 0.913 69.824 68.868 0.073 0.000 0.975 138 T HN -0.162 nan 8.240 nan 0.000 0.509 139 P HA 0.154 nan 4.420 nan 0.000 0.216 139 P C 0.110 177.345 177.300 -0.110 0.000 1.150 139 P CA 0.899 63.921 63.100 -0.130 0.000 0.837 139 P CB 0.221 31.829 31.700 -0.154 0.000 0.786 140 I N -3.064 117.479 120.570 -0.045 0.000 2.842 140 I HA 0.488 4.658 4.170 -0.000 0.000 0.297 140 I C -0.170 176.024 176.117 0.127 0.000 1.380 140 I CA -1.037 60.273 61.300 0.017 0.000 1.018 140 I CB 2.022 40.007 38.000 -0.025 0.000 1.311 140 I HN -0.101 nan 8.210 nan 0.000 0.439 141 G N 3.388 112.261 108.800 0.123 0.000 2.702 141 G HA2 0.312 4.272 3.960 -0.000 0.000 0.254 141 G HA3 0.312 4.272 3.960 -0.000 0.000 0.254 141 G C 0.324 175.202 174.900 -0.037 0.000 1.380 141 G CA -0.426 44.713 45.100 0.065 0.000 1.042 141 G HN 0.657 nan 8.290 nan 0.000 0.557 142 M N -1.054 118.352 119.600 -0.324 0.000 2.279 142 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 142 M C 0.659 176.566 176.300 -0.655 0.000 1.062 142 M CA 1.466 56.379 55.300 -0.645 0.000 1.099 142 M CB -0.158 31.791 32.600 -1.085 0.000 1.394 142 M HN 0.457 nan 8.290 nan 0.000 0.426 143 Y N -0.937 119.394 120.300 0.052 0.000 2.774 143 Y HA 0.554 5.104 4.550 -0.000 0.000 0.305 143 Y C 1.569 177.541 175.900 0.120 0.000 1.067 143 Y CA -0.267 57.867 58.100 0.058 0.000 1.304 143 Y CB -0.940 37.538 38.460 0.030 0.000 1.209 143 Y HN 0.205 nan 8.280 nan 0.000 0.543 144 A N 0.406 123.349 122.820 0.205 0.000 1.877 144 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 144 A C 2.096 179.853 177.584 0.289 0.000 1.186 144 A CA 1.524 53.742 52.037 0.301 0.000 0.620 144 A CB -0.555 18.631 19.000 0.310 0.000 0.822 144 A HN 0.491 nan 8.150 nan 0.000 0.443 145 L N -0.020 121.326 121.223 0.205 0.000 2.013 145 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 145 L C 2.487 179.446 176.870 0.148 0.000 1.073 145 L CA 2.631 57.572 54.840 0.168 0.000 0.753 145 L CB -0.902 41.235 42.059 0.130 0.000 0.890 145 L HN 0.527 nan 8.230 nan 0.000 0.432 146 R N -0.273 120.313 120.500 0.143 0.000 2.081 146 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 146 R C 2.144 178.491 176.300 0.078 0.000 1.131 146 R CA 1.654 57.812 56.100 0.097 0.000 0.960 146 R CB -0.309 30.056 30.300 0.109 0.000 0.856 146 R HN 0.525 nan 8.270 nan 0.000 0.436 147 E N -0.896 119.395 120.200 0.152 0.000 2.038 147 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 147 E C 1.748 178.355 176.600 0.011 0.000 1.000 147 E CA 1.678 58.190 56.400 0.187 0.000 0.803 147 E CB -0.380 29.562 29.700 0.404 0.000 0.750 147 E HN 0.410 nan 8.360 nan 0.000 0.448 148 Y N 1.517 121.577 120.300 -0.399 0.000 2.145 148 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 148 Y C 1.986 177.614 175.900 -0.452 0.000 1.145 148 Y CA 1.443 58.937 58.100 -1.010 0.000 1.148 148 Y CB -0.357 37.501 38.460 -1.004 0.000 0.981 148 Y HN -0.056 nan 8.280 nan 0.000 0.507 149 L N -0.567 120.434 121.223 -0.371 0.000 2.017 149 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 149 L C 2.864 179.573 176.870 -0.268 0.000 1.073 149 L CA 1.791 56.420 54.840 -0.352 0.000 0.745 149 L CB -0.969 41.014 42.059 -0.127 0.000 0.894 149 L HN 0.332 nan 8.230 nan 0.000 0.432 150 S N -0.085 115.520 115.700 -0.158 0.000 2.402 150 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 150 S C 2.091 176.627 174.600 -0.107 0.000 1.021 150 S CA 1.035 59.175 58.200 -0.100 0.000 0.974 150 S CB -0.076 63.101 63.200 -0.038 0.000 0.800 150 S HN 0.381 nan 8.310 nan 0.000 0.484 151 A N 1.459 124.198 122.820 -0.136 0.000 1.930 151 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 151 A C 2.311 179.802 177.584 -0.156 0.000 1.175 151 A CA 1.234 53.217 52.037 -0.091 0.000 0.627 151 A CB -0.614 18.390 19.000 0.007 0.000 0.815 151 A HN 0.593 nan 8.150 nan 0.000 0.443 152 R N -0.678 119.627 120.500 -0.325 0.000 2.075 152 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 152 R C 2.465 178.654 176.300 -0.185 0.000 1.114 152 R CA 1.212 57.130 56.100 -0.303 0.000 0.972 152 R CB -0.310 29.651 30.300 -0.565 0.000 0.869 152 R HN 0.475 nan 8.270 nan 0.000 0.437 153 S N -0.099 115.492 115.700 -0.182 0.000 2.393 153 S HA -0.256 4.214 4.470 -0.000 0.000 0.235 153 S C 1.803 176.360 174.600 -0.072 0.000 1.061 153 S CA 2.321 60.456 58.200 -0.109 0.000 1.129 153 S CB -0.493 62.650 63.200 -0.095 0.000 1.011 153 S HN 0.501 nan 8.310 nan 0.000 0.436 154 T N 1.620 116.136 114.554 -0.063 0.000 2.635 154 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 154 T C 1.865 176.548 174.700 -0.028 0.000 1.040 154 T CA 1.704 63.782 62.100 -0.037 0.000 1.156 154 T CB -0.597 68.256 68.868 -0.025 0.000 0.863 154 T HN 0.245 nan 8.240 nan 0.000 0.430 155 V N 1.298 121.194 119.914 -0.030 0.000 2.490 155 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 155 V C 2.462 178.548 176.094 -0.014 0.000 1.061 155 V CA 1.617 63.908 62.300 -0.015 0.000 1.064 155 V CB -0.655 31.164 31.823 -0.007 0.000 0.670 155 V HN 0.532 nan 8.190 nan 0.000 0.461 156 E N -0.168 120.014 120.200 -0.030 0.000 2.051 156 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 156 E C 2.051 178.638 176.600 -0.021 0.000 0.991 156 E CA 1.445 57.829 56.400 -0.026 0.000 0.799 156 E CB -0.175 29.498 29.700 -0.045 0.000 0.748 156 E HN 0.546 nan 8.360 nan 0.000 0.449 157 D N 0.617 121.002 120.400 -0.025 0.000 2.104 157 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 157 D C 1.777 178.070 176.300 -0.012 0.000 0.994 157 D CA 1.137 55.125 54.000 -0.019 0.000 0.830 157 D CB -0.046 40.741 40.800 -0.020 0.000 0.959 157 D HN 0.050 nan 8.370 nan 0.000 0.452 158 K N -0.010 120.384 120.400 -0.010 0.000 2.063 158 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 158 K C 2.290 178.889 176.600 -0.001 0.000 1.048 158 K CA 0.679 56.963 56.287 -0.005 0.000 0.928 158 K CB -0.077 32.422 32.500 -0.002 0.000 0.713 158 K HN 0.152 nan 8.250 nan 0.000 0.442 159 L N 0.389 121.612 121.223 0.000 0.000 2.131 159 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 159 L C 2.139 179.009 176.870 0.001 0.000 1.087 159 L CA 0.733 55.576 54.840 0.005 0.000 0.767 159 L CB -0.139 41.928 42.059 0.013 0.000 0.917 159 L HN 0.154 nan 8.230 nan 0.000 0.441 160 L N -0.825 120.395 121.223 -0.004 0.000 2.162 160 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 160 L C 1.334 178.200 176.870 -0.007 0.000 1.086 160 L CA 0.490 55.326 54.840 -0.007 0.000 0.778 160 L CB -0.939 41.113 42.059 -0.012 0.000 0.928 160 L HN 0.396 nan 8.230 nan 0.000 0.446 173 G N -0.119 108.680 108.800 -0.001 0.000 2.672 173 G HA2 0.505 4.465 3.960 -0.000 0.000 0.200 173 G HA3 0.505 4.465 3.960 -0.000 0.000 0.200 173 G C 0.541 175.442 174.900 0.001 0.000 1.819 173 G CA 1.043 46.143 45.100 -0.001 0.000 0.902 173 G HN 1.578 nan 8.290 nan 0.000 0.512 174 S N -1.180 114.522 115.700 0.003 0.000 2.526 174 S HA 0.367 4.837 4.470 -0.000 0.000 0.293 174 S C 0.574 175.178 174.600 0.006 0.000 1.092 174 S CA -0.445 57.757 58.200 0.004 0.000 0.980 174 S CB 2.002 65.204 63.200 0.005 0.000 1.048 174 S HN 0.409 nan 8.310 nan 0.000 0.483 175 Q N 1.666 121.469 119.800 0.006 0.000 2.311 175 Q HA 0.039 4.379 4.340 -0.000 0.000 0.203 175 Q C 0.650 176.655 176.000 0.008 0.000 0.954 175 Q CA 0.322 56.128 55.803 0.006 0.000 0.885 175 Q CB -0.017 28.724 28.738 0.005 0.000 0.963 175 Q HN 0.712 nan 8.270 nan 0.000 0.471 176 S N 2.424 118.128 115.700 0.007 0.000 2.596 176 S HA -0.009 4.460 4.470 -0.000 0.000 0.298 176 S C -1.374 173.232 174.600 0.010 0.000 1.255 176 S CA -1.083 57.122 58.200 0.007 0.000 1.083 176 S CB 0.678 63.882 63.200 0.006 0.000 0.837 176 S HN 0.095 nan 8.310 nan 0.000 0.499 177 P HA -0.021 nan 4.420 nan 0.000 0.219 177 P C 1.269 178.573 177.300 0.007 0.000 1.150 177 P CA 0.821 63.927 63.100 0.010 0.000 0.814 177 P CB -0.047 31.657 31.700 0.007 0.000 0.787 178 S N 0.210 115.912 115.700 0.003 0.000 2.387 178 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 178 S C 1.876 176.476 174.600 0.000 0.000 1.026 178 S CA 0.604 58.804 58.200 -0.001 0.000 0.972 178 S CB -1.108 62.091 63.200 -0.001 0.000 0.814 178 S HN 0.051 nan 8.310 nan 0.000 0.477 179 L N 1.672 122.899 121.223 0.006 0.000 2.081 179 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 179 L C 1.975 178.855 176.870 0.017 0.000 1.080 179 L CA 1.458 56.304 54.840 0.010 0.000 0.754 179 L CB -0.758 41.308 42.059 0.011 0.000 0.893 179 L HN 0.252 nan 8.230 nan 0.000 0.433 180 L N -1.272 119.965 121.223 0.023 0.000 2.109 180 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 180 L C 2.219 179.100 176.870 0.018 0.000 1.086 180 L CA 1.623 56.491 54.840 0.047 0.000 0.760 180 L CB -0.528 41.564 42.059 0.055 0.000 0.910 180 L HN 0.272 nan 8.230 nan 0.000 0.437 181 L N -1.016 120.195 121.223 -0.021 0.000 2.240 181 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 181 L C 2.436 179.250 176.870 -0.094 0.000 1.106 181 L CA 0.878 55.670 54.840 -0.080 0.000 0.793 181 L CB -0.455 41.570 42.059 -0.055 0.000 0.927 181 L HN 0.325 nan 8.230 nan 0.000 0.446 182 E N 0.375 120.551 120.200 -0.040 0.000 2.110 182 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 182 E C 2.178 178.768 176.600 -0.017 0.000 0.988 182 E CA 1.052 57.441 56.400 -0.019 0.000 0.804 182 E CB 0.037 29.739 29.700 0.004 0.000 0.745 182 E HN 0.312 nan 8.360 nan 0.000 0.458 183 L N 1.206 122.424 121.223 -0.009 0.000 2.046 183 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 183 L C 2.476 179.333 176.870 -0.021 0.000 1.077 183 L CA 1.772 56.639 54.840 0.045 0.000 0.747 183 L CB -0.359 41.793 42.059 0.154 0.000 0.896 183 L HN -0.025 nan 8.230 nan 0.000 0.432 184 R N -1.181 119.082 120.500 -0.394 0.000 2.096 184 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 184 R C 2.332 178.474 176.300 -0.265 0.000 1.127 184 R CA 1.614 57.245 56.100 -0.781 0.000 0.968 184 R CB -0.172 29.342 30.300 -1.310 0.000 0.861 184 R HN 0.417 nan 8.270 nan 0.000 0.440 185 Q N 0.658 120.369 119.800 -0.149 0.000 2.123 185 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 185 Q C 1.894 177.937 176.000 0.071 0.000 0.966 185 Q CA 1.431 57.208 55.803 -0.043 0.000 0.845 185 Q CB -0.070 28.649 28.738 -0.031 0.000 0.907 185 Q HN 0.435 nan 8.270 nan 0.000 0.439 186 I N 0.627 121.271 120.570 0.123 0.000 2.151 186 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 186 I C 1.511 177.878 176.117 0.417 0.000 1.080 186 I CA 1.490 62.966 61.300 0.294 0.000 1.339 186 I CB -0.344 37.775 38.000 0.198 0.000 1.039 186 I HN 0.209 nan 8.210 nan 0.000 0.409 187 D N 0.937 121.512 120.400 0.291 0.000 2.097 187 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 187 D C 2.250 178.657 176.300 0.179 0.000 0.989 187 D CA 1.647 55.823 54.000 0.293 0.000 0.827 187 D CB -0.262 40.685 40.800 0.247 0.000 0.966 187 D HN 0.356 nan 8.370 nan 0.000 0.456 188 A N 1.219 124.091 122.820 0.086 0.000 1.845 188 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 188 A C 1.879 179.576 177.584 0.189 0.000 1.195 188 A CA 1.949 54.010 52.037 0.040 0.000 0.616 188 A CB -0.680 18.252 19.000 -0.114 0.000 0.832 188 A HN 0.037 nan 8.150 nan 0.000 0.443 189 D N -0.857 119.632 120.400 0.149 0.000 2.133 189 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 189 D C 1.541 177.826 176.300 -0.025 0.000 0.997 189 D CA 1.196 55.232 54.000 0.061 0.000 0.840 189 D CB -0.450 40.359 40.800 0.015 0.000 0.947 189 D HN 0.480 nan 8.370 nan 0.000 0.452 190 F N 0.067 120.042 119.950 0.041 0.000 2.234 190 F HA -0.096 4.431 4.527 -0.001 0.000 0.299 190 F C 2.353 178.103 175.800 -0.083 0.000 1.087 190 F CA 0.625 58.612 58.000 -0.022 0.000 1.340 190 F CB -0.093 38.883 39.000 -0.040 0.000 1.031 190 F HN -0.083 nan 8.300 nan 0.000 0.500 191 M N -0.958 118.708 119.600 0.109 0.000 2.156 191 M HA -0.115 4.364 4.480 -0.000 0.000 0.264 191 M C 2.313 178.605 176.300 -0.014 0.000 1.067 191 M CA 1.119 56.452 55.300 0.055 0.000 1.131 191 M CB -1.339 31.338 32.600 0.129 0.000 1.368 191 M HN 0.212 nan 8.290 nan 0.000 0.416 192 L N 0.990 122.213 121.223 -0.000 0.000 2.012 192 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 192 L C 2.226 178.994 176.870 -0.171 0.000 1.073 192 L CA 2.021 56.775 54.840 -0.144 0.000 0.748 192 L CB -0.729 41.261 42.059 -0.114 0.000 0.891 192 L HN 0.217 nan 8.230 nan 0.000 0.431 193 K N -1.154 119.134 120.400 -0.188 0.000 2.032 193 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 193 K C 1.938 178.382 176.600 -0.260 0.000 1.048 193 K CA 1.700 57.846 56.287 -0.234 0.000 0.927 193 K CB -0.442 31.863 32.500 -0.325 0.000 0.712 193 K HN 0.283 nan 8.250 nan 0.000 0.441 194 V N 2.007 121.761 119.914 -0.268 0.000 2.407 194 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 194 V C 2.027 177.919 176.094 -0.336 0.000 1.055 194 V CA 1.758 63.812 62.300 -0.409 0.000 1.049 194 V CB -0.463 31.174 31.823 -0.309 0.000 0.662 194 V HN 0.344 nan 8.190 nan 0.000 0.455 195 E N 0.135 120.204 120.200 -0.218 0.000 2.051 195 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 195 E C 2.255 178.763 176.600 -0.154 0.000 0.991 195 E CA 1.337 57.634 56.400 -0.172 0.000 0.799 195 E CB -0.220 29.380 29.700 -0.167 0.000 0.748 195 E HN 0.511 nan 8.360 nan 0.000 0.449 196 L N 0.667 121.795 121.223 -0.159 0.000 2.027 196 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 196 L C 2.691 179.509 176.870 -0.088 0.000 1.074 196 L CA 1.008 55.776 54.840 -0.120 0.000 0.745 196 L CB -0.617 41.363 42.059 -0.132 0.000 0.898 196 L HN 0.121 nan 8.230 nan 0.000 0.433 197 A N 0.652 123.386 122.820 -0.144 0.000 1.902 197 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 197 A C 2.468 180.048 177.584 -0.006 0.000 1.181 197 A CA 2.414 54.405 52.037 -0.076 0.000 0.623 197 A CB -1.098 17.788 19.000 -0.190 0.000 0.818 197 A HN 0.544 nan 8.150 nan 0.000 0.443 198 T N -2.857 111.622 114.554 -0.124 0.000 2.759 198 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 198 T C 1.781 176.478 174.700 -0.004 0.000 1.042 198 T CA 2.111 64.201 62.100 -0.016 0.000 1.140 198 T CB -1.047 67.785 68.868 -0.060 0.000 0.864 198 T HN 0.357 nan 8.240 nan 0.000 0.455 199 T N 0.700 115.245 114.554 -0.015 0.000 2.737 199 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 199 T C 1.792 176.513 174.700 0.035 0.000 1.038 199 T CA 1.604 63.704 62.100 -0.000 0.000 1.144 199 T CB -0.558 68.305 68.868 -0.008 0.000 0.866 199 T HN 0.636 nan 8.240 nan 0.000 0.434 200 H N 0.755 119.800 119.070 -0.042 0.000 2.353 200 H HA 0.034 4.590 4.556 0.000 0.000 0.300 200 H C 2.003 177.316 175.328 -0.026 0.000 1.090 200 H CA 1.082 57.112 56.048 -0.030 0.000 1.327 200 H CB -0.495 29.251 29.762 -0.027 0.000 1.383 200 H HN 0.141 nan 8.280 nan 0.000 0.508 201 L N -0.254 120.957 121.223 -0.021 0.000 2.093 201 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 201 L C 2.306 179.091 176.870 -0.143 0.000 1.085 201 L CA 1.684 56.469 54.840 -0.092 0.000 0.755 201 L CB -0.989 41.076 42.059 0.011 0.000 0.904 201 L HN 0.195 nan 8.230 nan 0.000 0.435 202 S N -0.876 114.769 115.700 -0.092 0.000 2.359 202 S HA -0.226 4.244 4.470 -0.000 0.000 0.223 202 S C 1.807 176.344 174.600 -0.106 0.000 1.039 202 S CA 1.925 60.068 58.200 -0.095 0.000 1.042 202 S CB -0.629 62.538 63.200 -0.055 0.000 0.915 202 S HN 0.618 nan 8.310 nan 0.000 0.439 203 T N 1.910 116.400 114.554 -0.107 0.000 2.665 203 T HA -0.165 4.184 4.350 -0.000 0.000 0.268 203 T C 1.836 176.461 174.700 -0.126 0.000 1.035 203 T CA 1.787 63.825 62.100 -0.104 0.000 1.151 203 T CB -0.340 68.457 68.868 -0.117 0.000 0.862 203 T HN 0.255 nan 8.240 nan 0.000 0.438 204 M N 1.081 120.562 119.600 -0.198 0.000 2.132 204 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 204 M C 2.140 178.359 176.300 -0.135 0.000 1.065 204 M CA 1.258 56.452 55.300 -0.175 0.000 1.122 204 M CB -0.644 31.817 32.600 -0.231 0.000 1.365 204 M HN 0.063 nan 8.290 nan 0.000 0.411 205 V N 0.360 120.149 119.914 -0.209 0.000 2.407 205 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 205 V C 2.403 178.476 176.094 -0.035 0.000 1.055 205 V CA 2.036 64.183 62.300 -0.255 0.000 1.049 205 V CB -0.813 30.748 31.823 -0.437 0.000 0.662 205 V HN 0.473 nan 8.190 nan 0.000 0.455 206 R N 0.097 120.578 120.500 -0.032 0.000 2.075 206 R HA -0.057 4.282 4.340 -0.000 0.000 0.232 206 R C 2.501 178.832 176.300 0.052 0.000 1.126 206 R CA 1.352 57.466 56.100 0.023 0.000 0.963 206 R CB -0.651 29.650 30.300 0.003 0.000 0.858 206 R HN 0.514 nan 8.270 nan 0.000 0.435 207 A N 0.808 123.644 122.820 0.027 0.000 1.917 207 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 207 A C 2.322 179.963 177.584 0.095 0.000 1.182 207 A CA 1.686 53.750 52.037 0.045 0.000 0.633 207 A CB -0.541 18.468 19.000 0.014 0.000 0.819 207 A HN 0.138 nan 8.150 nan 0.000 0.448 208 V N -0.275 119.716 119.914 0.128 0.000 2.591 208 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 208 V C 2.351 178.603 176.094 0.265 0.000 1.053 208 V CA 1.625 64.055 62.300 0.218 0.000 1.068 208 V CB -0.649 31.369 31.823 0.324 0.000 0.689 208 V HN 0.550 nan 8.190 nan 0.000 0.462 209 I N 0.859 121.578 120.570 0.248 0.000 2.127 209 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 209 I C 2.463 178.712 176.117 0.221 0.000 1.075 209 I CA 2.118 63.556 61.300 0.231 0.000 1.334 209 I CB -0.522 37.587 38.000 0.183 0.000 1.040 209 I HN 0.382 nan 8.210 nan 0.000 0.405 210 N N 1.048 119.849 118.700 0.167 0.000 2.043 210 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 210 N C 1.847 177.451 175.510 0.156 0.000 1.037 210 N CA 1.995 55.131 53.050 0.144 0.000 0.851 210 N CB -0.246 38.301 38.487 0.100 0.000 1.027 210 N HN 0.337 nan 8.380 nan 0.000 0.422 211 A N -0.493 122.420 122.820 0.154 0.000 1.873 211 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 211 A C 2.298 179.986 177.584 0.174 0.000 1.193 211 A CA 1.800 53.922 52.037 0.142 0.000 0.629 211 A CB -1.489 17.593 19.000 0.136 0.000 0.826 211 A HN 0.628 nan 8.150 nan 0.000 0.447 212 Y N 0.258 120.634 120.300 0.127 0.000 2.114 212 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 212 Y C 2.050 178.085 175.900 0.224 0.000 1.143 212 Y CA 2.037 60.228 58.100 0.151 0.000 1.135 212 Y CB -0.252 38.279 38.460 0.118 0.000 0.980 212 Y HN 0.211 nan 8.280 nan 0.000 0.499 213 L N -0.353 121.100 121.223 0.385 0.000 2.141 213 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 213 L C 2.321 179.361 176.870 0.283 0.000 1.094 213 L CA 0.892 55.950 54.840 0.365 0.000 0.763 213 L CB -0.511 41.742 42.059 0.324 0.000 0.908 213 L HN 0.319 nan 8.230 nan 0.000 0.437 214 L N -0.325 120.995 121.223 0.163 0.000 2.265 214 L HA -0.160 4.179 4.340 -0.000 0.000 0.215 214 L C 1.591 178.452 176.870 -0.015 0.000 1.117 214 L CA 0.935 55.822 54.840 0.078 0.000 0.782 214 L CB -0.277 41.813 42.059 0.052 0.000 0.914 214 L HN 0.423 nan 8.230 nan 0.000 0.441 215 N N -1.461 117.206 118.700 -0.055 0.000 2.145 215 N HA -0.039 4.701 4.740 -0.000 0.000 0.219 215 N C 1.502 176.842 175.510 -0.283 0.000 1.266 215 N CA 0.038 52.992 53.050 -0.160 0.000 0.902 215 N CB 0.306 38.735 38.487 -0.096 0.000 1.078 215 N HN 0.467 nan 8.380 nan 0.000 0.513 216 W N 2.253 123.304 121.300 -0.415 0.000 2.331 216 W HA -0.091 4.569 4.660 -0.000 0.000 0.291 216 W C 1.122 177.479 176.519 -0.270 0.000 1.214 216 W CA 0.496 57.517 57.345 -0.540 0.000 1.228 216 W CB -0.706 28.305 29.460 -0.748 0.000 1.135 216 W HN -0.063 nan 8.180 nan 0.000 0.537 217 K N 0.809 120.516 120.400 -1.155 0.000 2.026 217 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 217 K C 2.310 178.637 176.600 -0.455 0.000 1.048 217 K CA 1.769 57.441 56.287 -1.025 0.000 0.929 217 K CB -0.119 31.761 32.500 -1.034 0.000 0.713 217 K HN -0.125 nan 8.250 nan 0.000 0.439 218 K N 0.692 120.882 120.400 -0.350 0.000 2.217 218 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 218 K C 2.051 178.557 176.600 -0.156 0.000 1.051 218 K CA 0.756 56.914 56.287 -0.213 0.000 0.952 218 K CB -0.089 32.304 32.500 -0.180 0.000 0.736 218 K HN 0.199 nan 8.250 nan 0.000 0.453 219 L N 0.709 121.842 121.223 -0.150 0.000 2.042 219 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 219 L C 2.202 179.055 176.870 -0.029 0.000 1.076 219 L CA 0.941 55.736 54.840 -0.076 0.000 0.749 219 L CB -0.415 41.609 42.059 -0.058 0.000 0.893 219 L HN 0.081 nan 8.230 nan 0.000 0.432 220 I N -1.051 119.511 120.570 -0.012 0.000 2.400 220 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 220 I C 1.435 177.543 176.117 -0.015 0.000 1.109 220 I CA 1.102 62.422 61.300 0.033 0.000 1.425 220 I CB -0.513 37.563 38.000 0.128 0.000 1.094 220 I HN 0.327 nan 8.210 nan 0.000 0.425 221 Q N 1.942 121.701 119.800 -0.069 0.000 3.064 221 Q HA 0.222 4.562 4.340 -0.000 0.000 0.258 221 Q C -1.950 173.993 176.000 -0.096 0.000 0.972 221 Q CA -1.526 54.233 55.803 -0.072 0.000 0.761 221 Q CB 1.730 30.421 28.738 -0.078 0.000 1.281 221 Q HN 0.083 nan 8.270 nan 0.000 0.455 222 P HA -0.049 nan 4.420 nan 0.000 0.229 222 P C -0.285 176.964 177.300 -0.084 0.000 1.160 222 P CA 0.592 63.636 63.100 -0.094 0.000 0.777 222 P CB 0.457 32.102 31.700 -0.093 0.000 0.814 223 R N -0.363 120.094 120.500 -0.072 0.000 2.740 223 R HA 0.536 4.876 4.340 -0.000 0.000 0.282 223 R C -0.355 175.907 176.300 -0.064 0.000 0.969 223 R CA -0.434 55.627 56.100 -0.065 0.000 0.918 223 R CB 1.618 31.885 30.300 -0.054 0.000 1.175 223 R HN -0.103 nan 8.270 nan 0.000 0.464 224 T N -1.430 113.085 114.554 -0.065 0.000 3.064 224 T HA 0.346 4.696 4.350 -0.000 0.000 0.367 224 T C 0.374 175.036 174.700 -0.063 0.000 1.202 224 T CA -0.861 61.202 62.100 -0.061 0.000 1.133 224 T CB 1.382 70.210 68.868 -0.066 0.000 1.074 224 T HN 0.738 nan 8.240 nan 0.000 0.519 225 G N 0.783 109.549 108.800 -0.058 0.000 4.291 225 G HA2 0.411 4.371 3.960 -0.000 0.000 0.304 225 G HA3 0.411 4.371 3.960 -0.000 0.000 0.304 225 G C -0.128 174.727 174.900 -0.076 0.000 1.264 225 G CA -0.552 44.510 45.100 -0.063 0.000 1.039 225 G HN 0.647 nan 8.290 nan 0.000 0.578 226 S N 0.915 116.552 115.700 -0.104 0.000 2.520 226 S HA 0.407 4.877 4.470 -0.000 0.000 0.324 226 S C -0.471 173.924 174.600 -0.342 0.000 1.069 226 S CA -0.841 57.266 58.200 -0.154 0.000 1.121 226 S CB 0.613 63.763 63.200 -0.085 0.000 0.971 226 S HN 0.615 nan 8.310 nan 0.000 0.463 227 D N 1.900 122.110 120.400 -0.318 0.000 2.277 227 D HA 0.321 4.961 4.640 -0.000 0.000 0.250 227 D C 0.230 176.243 176.300 -0.478 0.000 1.032 227 D CA -0.532 53.237 54.000 -0.385 0.000 0.947 227 D CB 0.501 41.199 40.800 -0.169 0.000 1.159 227 D HN 0.482 nan 8.370 nan 0.000 0.460 228 H N 1.173 120.237 119.070 -0.011 0.000 2.512 228 H HA 0.235 4.791 4.556 -0.000 0.000 0.276 228 H C 0.614 175.937 175.328 -0.008 0.000 1.126 228 H CA -0.039 56.003 56.048 -0.009 0.000 1.060 228 H CB 0.109 29.865 29.762 -0.009 0.000 1.646 228 H HN 0.451 nan 8.280 nan 0.000 0.571 229 M N 0.082 119.703 119.600 0.035 0.000 2.334 229 M HA 0.035 4.515 4.480 -0.000 0.000 0.266 229 M C 0.452 176.765 176.300 0.021 0.000 1.082 229 M CA 0.785 56.099 55.300 0.023 0.000 1.141 229 M CB 0.694 33.292 32.600 -0.002 0.000 1.380 229 M HN -0.128 nan 8.290 nan 0.000 0.440 230 V N 0.860 120.784 119.914 0.016 0.000 2.435 230 V HA 0.424 4.543 4.120 -0.000 0.000 0.290 230 V C 0.016 176.124 176.094 0.024 0.000 1.030 230 V CA -0.468 61.840 62.300 0.013 0.000 0.881 230 V CB 1.443 33.268 31.823 0.002 0.000 0.983 230 V HN 0.402 nan 8.190 nan 0.000 0.445 231 S N 0.000 115.712 115.700 0.019 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.211 58.200 0.019 0.000 1.107 231 S CB 0.000 63.212 63.200 0.021 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517