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_O 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 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 R N 0.844 121.350 120.500 0.009 0.000 2.094 5 R HA -0.191 4.147 4.340 -0.002 0.000 0.239 5 R C 2.063 178.371 176.300 0.012 0.000 1.137 5 R CA 2.454 58.561 56.100 0.011 0.000 0.943 5 R CB -0.613 29.693 30.300 0.009 0.000 0.850 5 R HN 0.735 nan 8.270 nan 0.000 0.433 6 A N 1.104 123.930 122.820 0.011 0.000 1.933 6 A HA -0.090 4.228 4.320 -0.002 0.000 0.218 6 A C 2.377 179.970 177.584 0.014 0.000 1.175 6 A CA 1.602 53.646 52.037 0.011 0.000 0.628 6 A CB -0.652 18.354 19.000 0.009 0.000 0.814 6 A HN 0.423 nan 8.150 nan 0.000 0.444 7 A N -0.034 122.794 122.820 0.013 0.000 1.877 7 A HA -0.085 4.233 4.320 -0.002 0.000 0.216 7 A C 2.158 179.753 177.584 0.018 0.000 1.186 7 A CA 1.512 53.558 52.037 0.014 0.000 0.620 7 A CB -0.664 18.343 19.000 0.012 0.000 0.822 7 A HN 0.479 nan 8.150 nan 0.000 0.443 8 L N -0.722 120.512 121.223 0.018 0.000 2.043 8 L HA -0.243 4.095 4.340 -0.002 0.000 0.212 8 L C 2.549 179.435 176.870 0.026 0.000 1.075 8 L CA 1.616 56.469 54.840 0.022 0.000 0.752 8 L CB -0.588 41.482 42.059 0.019 0.000 0.891 8 L HN 0.414 nan 8.230 nan 0.000 0.432 9 I N -0.934 119.651 120.570 0.024 0.000 2.163 9 I HA -0.287 3.881 4.170 -0.002 0.000 0.240 9 I C 2.675 178.812 176.117 0.033 0.000 1.081 9 I CA 0.949 62.265 61.300 0.026 0.000 1.353 9 I CB -0.222 37.791 38.000 0.021 0.000 1.054 9 I HN 0.255 nan 8.210 nan 0.000 0.407 10 Q N 1.253 121.070 119.800 0.028 0.000 2.112 10 Q HA -0.223 4.116 4.340 -0.002 0.000 0.206 10 Q C 1.893 177.915 176.000 0.036 0.000 0.987 10 Q CA 1.871 57.692 55.803 0.029 0.000 0.858 10 Q CB -0.285 28.466 28.738 0.021 0.000 0.905 10 Q HN 0.410 nan 8.270 nan 0.000 0.420 11 N N -0.425 118.297 118.700 0.036 0.000 2.120 11 N HA -0.150 4.588 4.740 -0.002 0.000 0.188 11 N C 1.470 177.021 175.510 0.068 0.000 1.024 11 N CA 0.882 53.958 53.050 0.042 0.000 0.852 11 N CB -0.467 38.042 38.487 0.037 0.000 1.003 11 N HN 0.186 nan 8.380 nan 0.000 0.424 12 L N 1.619 122.886 121.223 0.074 0.000 2.013 12 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 12 L C 2.156 179.111 176.870 0.141 0.000 1.073 12 L CA 1.703 56.605 54.840 0.104 0.000 0.753 12 L CB -0.400 41.696 42.059 0.061 0.000 0.890 12 L HN 0.156 nan 8.230 nan 0.000 0.432 13 R N -1.187 119.370 120.500 0.096 0.000 2.100 13 R HA -0.053 4.286 4.340 -0.002 0.000 0.220 13 R C 1.773 178.124 176.300 0.085 0.000 1.091 13 R CA 0.986 57.144 56.100 0.096 0.000 0.986 13 R CB -0.341 29.998 30.300 0.064 0.000 0.888 13 R HN 0.356 nan 8.270 nan 0.000 0.444 14 D N 0.419 120.853 120.400 0.057 0.000 2.144 14 D HA -0.135 4.503 4.640 -0.002 0.000 0.199 14 D C 1.857 178.160 176.300 0.004 0.000 0.984 14 D CA 1.464 55.480 54.000 0.027 0.000 0.834 14 D CB -0.178 40.632 40.800 0.017 0.000 0.955 14 D HN 0.102 nan 8.370 nan 0.000 0.465 15 S N -1.095 114.618 115.700 0.023 0.000 2.436 15 S HA -0.107 4.361 4.470 -0.002 0.000 0.228 15 S C 0.205 174.651 174.600 -0.257 0.000 1.014 15 S CA 0.227 58.386 58.200 -0.067 0.000 0.950 15 S CB -0.072 63.136 63.200 0.013 0.000 0.784 15 S HN 0.123 nan 8.310 nan 0.000 0.504 16 Y N 2.335 122.637 120.300 0.004 0.000 2.526 16 Y HA 0.409 4.958 4.550 -0.002 0.000 0.328 16 Y C 0.524 176.432 175.900 0.013 0.000 0.995 16 Y CA -0.812 57.289 58.100 0.002 0.000 1.304 16 Y CB 1.165 39.626 38.460 0.002 0.000 1.096 16 Y HN 0.194 nan 8.280 nan 0.000 0.499 17 T N -2.611 111.991 114.554 0.080 0.000 2.923 17 T HA 0.199 4.547 4.350 -0.002 0.000 0.281 17 T C 1.101 175.855 174.700 0.091 0.000 0.995 17 T CA -0.688 61.456 62.100 0.073 0.000 0.985 17 T CB 1.574 70.460 68.868 0.029 0.000 1.114 17 T HN 0.511 nan 8.240 nan 0.000 0.548 18 E N 0.215 120.475 120.200 0.100 0.000 2.267 18 E HA -0.138 4.211 4.350 -0.002 0.000 0.197 18 E C 1.761 178.411 176.600 0.083 0.000 0.998 18 E CA 1.518 57.994 56.400 0.126 0.000 0.830 18 E CB -0.633 29.135 29.700 0.114 0.000 0.751 18 E HN 0.806 nan 8.360 nan 0.000 0.491 19 T N 0.034 114.613 114.554 0.041 0.000 2.812 19 T HA -0.079 4.270 4.350 -0.002 0.000 0.264 19 T C 2.059 176.768 174.700 0.014 0.000 1.042 19 T CA 1.285 63.413 62.100 0.046 0.000 1.140 19 T CB -0.187 68.689 68.868 0.013 0.000 0.870 19 T HN 0.117 nan 8.240 nan 0.000 0.445 20 S N 2.242 117.932 115.700 -0.016 0.000 2.365 20 S HA -0.179 4.289 4.470 -0.002 0.000 0.225 20 S C 2.550 177.088 174.600 -0.103 0.000 1.039 20 S CA 1.698 59.863 58.200 -0.059 0.000 1.033 20 S CB -0.594 62.588 63.200 -0.030 0.000 0.887 20 S HN 0.761 nan 8.310 nan 0.000 0.447 21 S N 1.377 117.033 115.700 -0.073 0.000 2.371 21 S HA -0.014 4.455 4.470 -0.002 0.000 0.224 21 S C 1.653 176.020 174.600 -0.389 0.000 1.029 21 S CA 0.675 58.730 58.200 -0.241 0.000 0.978 21 S CB -0.801 62.322 63.200 -0.128 0.000 0.833 21 S HN 0.380 nan 8.310 nan 0.000 0.466 22 F N 3.436 123.190 119.950 -0.327 0.000 2.126 22 F HA 0.031 4.556 4.527 -0.002 0.000 0.299 22 F C 2.567 178.188 175.800 -0.298 0.000 1.096 22 F CA 0.535 58.349 58.000 -0.309 0.000 1.255 22 F CB -1.111 37.768 39.000 -0.201 0.000 0.997 22 F HN 0.284 nan 8.300 nan 0.000 0.479 23 A N -0.138 122.498 122.820 -0.307 0.000 1.892 23 A HA -0.191 4.127 4.320 -0.002 0.000 0.218 23 A C 2.390 179.701 177.584 -0.455 0.000 1.188 23 A CA 2.295 54.105 52.037 -0.379 0.000 0.631 23 A CB -1.456 17.410 19.000 -0.225 0.000 0.822 23 A HN 0.259 nan 8.150 nan 0.000 0.447 24 V N 0.519 120.131 119.914 -0.503 0.000 2.287 24 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 24 V C 2.454 178.022 176.094 -0.875 0.000 1.053 24 V CA 1.891 63.756 62.300 -0.725 0.000 1.027 24 V CB -0.689 30.611 31.823 -0.872 0.000 0.646 24 V HN 0.527 nan 8.190 nan 0.000 0.447 25 I N -0.037 120.085 120.570 -0.747 0.000 2.226 25 I HA -0.197 3.971 4.170 -0.002 0.000 0.245 25 I C 2.545 178.471 176.117 -0.318 0.000 1.100 25 I CA 1.563 62.576 61.300 -0.478 0.000 1.374 25 I CB -1.256 36.521 38.000 -0.371 0.000 1.057 25 I HN 0.473 nan 8.210 nan 0.000 0.413 26 E N 0.301 120.191 120.200 -0.516 0.000 2.077 26 E HA -0.276 4.072 4.350 -0.002 0.000 0.193 26 E C 2.026 178.493 176.600 -0.222 0.000 0.989 26 E CA 1.377 57.525 56.400 -0.419 0.000 0.800 26 E CB -0.039 29.295 29.700 -0.610 0.000 0.746 26 E HN 0.407 nan 8.360 nan 0.000 0.452 27 E N 0.520 120.580 120.200 -0.232 0.000 2.051 27 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 27 E C 1.634 178.280 176.600 0.075 0.000 0.991 27 E CA 1.252 57.593 56.400 -0.099 0.000 0.799 27 E CB -0.294 29.327 29.700 -0.132 0.000 0.748 27 E HN 0.250 nan 8.360 nan 0.000 0.449 28 W N 0.773 121.994 121.300 -0.132 0.000 2.321 28 W HA -0.041 4.618 4.660 -0.003 0.000 0.306 28 W C 2.464 178.936 176.519 -0.078 0.000 1.217 28 W CA 1.410 58.696 57.345 -0.098 0.000 1.257 28 W CB -1.366 28.035 29.460 -0.099 0.000 1.145 28 W HN 0.298 nan 8.180 nan 0.000 0.509 29 A N -0.803 122.097 122.820 0.133 0.000 2.121 29 A HA 0.251 4.569 4.320 -0.002 0.000 0.218 29 A C 1.866 179.470 177.584 0.034 0.000 1.154 29 A CA 2.055 54.131 52.037 0.066 0.000 0.679 29 A CB -0.532 18.486 19.000 0.030 0.000 0.795 29 A HN 0.133 nan 8.150 nan 0.000 0.458 30 A N -1.593 121.243 122.820 0.026 0.000 2.185 30 A HA 0.529 4.848 4.320 -0.002 0.000 0.208 30 A C 2.176 179.770 177.584 0.016 0.000 2.237 30 A CA 0.909 52.951 52.037 0.008 0.000 1.587 30 A CB -1.195 17.796 19.000 -0.016 0.000 1.091 30 A HN 0.693 nan 8.150 nan 0.000 0.449 31 G N -0.208 108.600 108.800 0.014 0.000 2.574 31 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.220 31 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.220 31 G C 1.477 176.394 174.900 0.028 0.000 1.173 31 G CA 2.318 47.429 45.100 0.018 0.000 0.772 31 G HN 0.505 nan 8.290 nan 0.000 0.585 32 T N 1.281 115.868 114.554 0.055 0.000 2.684 32 T HA -0.068 4.280 4.350 -0.002 0.000 0.267 32 T C 2.443 177.136 174.700 -0.011 0.000 1.036 32 T CA 1.232 63.354 62.100 0.036 0.000 1.148 32 T CB -0.264 68.656 68.868 0.086 0.000 0.863 32 T HN 0.171 nan 8.240 nan 0.000 0.436 33 L N 0.702 121.920 121.223 -0.008 0.000 2.141 33 L HA -0.128 4.211 4.340 -0.002 0.000 0.209 33 L C 2.896 179.762 176.870 -0.007 0.000 1.094 33 L CA 1.269 56.097 54.840 -0.020 0.000 0.763 33 L CB -0.568 41.484 42.059 -0.012 0.000 0.908 33 L HN 0.354 nan 8.230 nan 0.000 0.437 34 Q N -0.466 119.335 119.800 0.002 0.000 2.123 34 Q HA -0.235 4.103 4.340 -0.002 0.000 0.199 34 Q C 2.045 178.050 176.000 0.008 0.000 0.966 34 Q CA 1.345 57.151 55.803 0.005 0.000 0.845 34 Q CB -0.081 28.661 28.738 0.006 0.000 0.907 34 Q HN 0.338 nan 8.270 nan 0.000 0.439 35 E N 1.617 121.822 120.200 0.010 0.000 2.051 35 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 35 E C 1.716 178.329 176.600 0.022 0.000 0.991 35 E CA 1.204 57.613 56.400 0.016 0.000 0.799 35 E CB -0.297 29.413 29.700 0.016 0.000 0.748 35 E HN 0.339 nan 8.360 nan 0.000 0.449 36 I N 0.779 121.358 120.570 0.014 0.000 2.208 36 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 36 I C 2.644 178.773 176.117 0.021 0.000 1.097 36 I CA 1.752 63.068 61.300 0.027 0.000 1.363 36 I CB -0.337 37.664 38.000 0.002 0.000 1.051 36 I HN 0.301 nan 8.210 nan 0.000 0.413 37 E N 0.856 121.061 120.200 0.007 0.000 2.150 37 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 37 E C 2.260 178.864 176.600 0.007 0.000 0.985 37 E CA 1.124 57.525 56.400 0.003 0.000 0.814 37 E CB -0.143 29.557 29.700 0.000 0.000 0.752 37 E HN 0.534 nan 8.360 nan 0.000 0.466 38 G N 1.687 110.494 108.800 0.013 0.000 2.480 38 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.216 38 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.216 38 G C 1.595 176.506 174.900 0.018 0.000 1.200 38 G CA 1.063 46.172 45.100 0.015 0.000 0.782 38 G HN 0.252 nan 8.290 nan 0.000 0.554 39 I N 1.562 122.151 120.570 0.032 0.000 2.264 39 I HA -0.207 3.962 4.170 -0.002 0.000 0.248 39 I C 3.293 179.414 176.117 0.007 0.000 1.111 39 I CA 0.986 62.311 61.300 0.041 0.000 1.382 39 I CB -0.287 37.774 38.000 0.101 0.000 1.060 39 I HN 0.253 nan 8.210 nan 0.000 0.418 40 A N 0.898 123.716 122.820 -0.004 0.000 1.902 40 A HA -0.226 4.092 4.320 -0.002 0.000 0.217 40 A C 2.342 179.912 177.584 -0.022 0.000 1.181 40 A CA 1.718 53.736 52.037 -0.031 0.000 0.623 40 A CB -0.416 18.566 19.000 -0.030 0.000 0.818 40 A HN 0.329 nan 8.150 nan 0.000 0.443 41 K N -0.426 119.970 120.400 -0.007 0.000 2.025 41 K HA 0.011 4.329 4.320 -0.002 0.000 0.207 41 K C 2.370 178.972 176.600 0.004 0.000 1.049 41 K CA 1.030 57.317 56.287 -0.001 0.000 0.933 41 K CB -0.340 32.162 32.500 0.003 0.000 0.714 41 K HN 0.418 nan 8.250 nan 0.000 0.438 42 A N 1.625 124.449 122.820 0.006 0.000 1.892 42 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 42 A C 2.386 179.975 177.584 0.009 0.000 1.188 42 A CA 2.143 54.186 52.037 0.010 0.000 0.631 42 A CB -0.926 18.082 19.000 0.013 0.000 0.822 42 A HN 0.361 nan 8.150 nan 0.000 0.447 43 A N -0.289 122.528 122.820 -0.005 0.000 1.883 43 A HA 0.092 4.411 4.320 -0.002 0.000 0.217 43 A C 2.527 180.121 177.584 0.017 0.000 1.186 43 A CA 2.444 54.473 52.037 -0.013 0.000 0.624 43 A CB -1.068 17.895 19.000 -0.063 0.000 0.822 43 A HN 1.150 nan 8.150 nan 0.000 0.444 44 A N -0.887 121.937 122.820 0.007 0.000 1.898 44 A HA -0.127 4.191 4.320 -0.002 0.000 0.216 44 A C 2.011 179.638 177.584 0.072 0.000 1.181 44 A CA 1.573 53.631 52.037 0.035 0.000 0.620 44 A CB -0.504 18.500 19.000 0.006 0.000 0.819 44 A HN 0.624 nan 8.150 nan 0.000 0.442 45 E N -0.166 120.061 120.200 0.044 0.000 2.021 45 E HA -0.223 4.126 4.350 -0.002 0.000 0.200 45 E C 2.303 178.933 176.600 0.050 0.000 1.015 45 E CA 1.286 57.709 56.400 0.039 0.000 0.824 45 E CB -0.271 29.444 29.700 0.025 0.000 0.762 45 E HN 0.536 nan 8.360 nan 0.000 0.454 46 A N 0.199 123.050 122.820 0.051 0.000 1.978 46 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 46 A C 1.884 179.515 177.584 0.079 0.000 1.170 46 A CA 2.124 54.193 52.037 0.054 0.000 0.636 46 A CB -0.807 18.217 19.000 0.041 0.000 0.810 46 A HN 0.431 nan 8.150 nan 0.000 0.448 47 H N -0.748 118.325 119.070 0.005 0.000 2.333 47 H HA 0.056 4.610 4.556 -0.003 0.000 0.302 47 H C 2.211 177.546 175.328 0.013 0.000 1.075 47 H CA 1.810 57.862 56.048 0.007 0.000 1.348 47 H CB -0.512 29.245 29.762 -0.008 0.000 1.393 47 H HN 0.328 nan 8.280 nan 0.000 0.509 48 G N -0.047 108.783 108.800 0.051 0.000 2.442 48 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.219 48 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.219 48 G C 1.799 176.679 174.900 -0.033 0.000 1.141 48 G CA 1.200 46.298 45.100 -0.003 0.000 0.763 48 G HN 0.373 nan 8.290 nan 0.000 0.554 49 V N 1.077 120.986 119.914 -0.008 0.000 2.295 49 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 49 V C 2.805 178.905 176.094 0.009 0.000 1.049 49 V CA 1.752 64.055 62.300 0.006 0.000 1.024 49 V CB -0.385 31.451 31.823 0.022 0.000 0.648 49 V HN 0.409 nan 8.190 nan 0.000 0.447 50 I N -0.438 120.128 120.570 -0.007 0.000 2.226 50 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 50 I C 2.707 178.787 176.117 -0.061 0.000 1.100 50 I CA 1.721 63.033 61.300 0.020 0.000 1.374 50 I CB -0.493 37.499 38.000 -0.015 0.000 1.057 50 I HN 0.209 nan 8.210 nan 0.000 0.413 51 R N 1.833 122.227 120.500 -0.177 0.000 2.094 51 R HA -0.200 4.139 4.340 -0.002 0.000 0.239 51 R C 0.504 176.762 176.300 -0.069 0.000 1.137 51 R CA 2.089 58.086 56.100 -0.172 0.000 0.943 51 R CB -0.417 29.756 30.300 -0.211 0.000 0.850 51 R HN 0.493 nan 8.270 nan 0.000 0.433 52 N N 0.564 119.243 118.700 -0.035 0.000 2.868 52 N HA 0.081 4.819 4.740 -0.002 0.000 0.252 52 N C -1.561 173.963 175.510 0.024 0.000 1.130 52 N CA -0.170 52.877 53.050 -0.004 0.000 1.026 52 N CB 1.384 39.869 38.487 -0.002 0.000 1.335 52 N HN 0.225 nan 8.380 nan 0.000 0.516 53 S N -0.366 115.363 115.700 0.048 0.000 2.604 53 S HA 0.353 4.821 4.470 -0.002 0.000 0.296 53 S C -1.178 173.521 174.600 0.165 0.000 1.097 53 S CA -0.898 57.366 58.200 0.106 0.000 0.883 53 S CB 0.374 63.667 63.200 0.156 0.000 1.081 53 S HN 0.245 nan 8.310 nan 0.000 0.448 54 T N 3.892 118.544 114.554 0.162 0.000 2.902 54 T HA 0.606 4.955 4.350 -0.002 0.000 0.283 54 T C -1.420 173.460 174.700 0.301 0.000 1.009 54 T CA -0.243 61.972 62.100 0.191 0.000 1.051 54 T CB 0.478 69.402 68.868 0.093 0.000 0.999 54 T HN 0.555 nan 8.240 nan 0.000 0.474 55 Y N 0.840 121.140 120.300 -0.000 0.000 2.352 55 Y HA 0.647 5.196 4.550 -0.003 0.000 0.339 55 Y C 0.698 176.599 175.900 0.001 0.000 0.992 55 Y CA -0.864 57.237 58.100 0.002 0.000 1.100 55 Y CB 1.734 40.197 38.460 0.005 0.000 1.192 55 Y HN 0.891 nan 8.280 nan 0.000 0.458 56 G N 1.915 110.757 108.800 0.070 0.000 3.175 56 G HA2 0.265 4.224 3.960 -0.002 0.000 0.255 56 G HA3 0.265 4.224 3.960 -0.002 0.000 0.255 56 G C 0.529 175.439 174.900 0.017 0.000 1.352 56 G CA -0.837 44.288 45.100 0.042 0.000 1.037 56 G HN 0.583 nan 8.290 nan 0.000 0.556 57 R N -0.777 119.728 120.500 0.008 0.000 2.139 57 R HA -0.130 4.209 4.340 -0.002 0.000 0.243 57 R C 2.514 178.800 176.300 -0.023 0.000 1.145 57 R CA 1.919 58.019 56.100 -0.000 0.000 0.976 57 R CB -0.531 29.768 30.300 -0.001 0.000 0.866 57 R HN 0.473 nan 8.270 nan 0.000 0.449 58 A N 0.480 123.274 122.820 -0.043 0.000 1.978 58 A HA -0.208 4.110 4.320 -0.002 0.000 0.220 58 A C 1.931 179.457 177.584 -0.097 0.000 1.170 58 A CA 1.437 53.435 52.037 -0.064 0.000 0.636 58 A CB -0.285 18.673 19.000 -0.070 0.000 0.810 58 A HN 0.363 nan 8.150 nan 0.000 0.448 59 Q N -0.723 118.992 119.800 -0.142 0.000 2.230 59 Q HA 0.188 4.526 4.340 -0.002 0.000 0.202 59 Q C 2.139 178.095 176.000 -0.072 0.000 0.963 59 Q CA 1.294 56.973 55.803 -0.208 0.000 0.866 59 Q CB -0.559 27.883 28.738 -0.494 0.000 0.931 59 Q HN 0.651 nan 8.270 nan 0.000 0.452 60 A N 0.315 123.119 122.820 -0.026 0.000 2.066 60 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 60 A C 1.701 179.271 177.584 -0.023 0.000 1.157 60 A CA 1.001 53.033 52.037 -0.009 0.000 0.670 60 A CB -0.098 18.904 19.000 0.004 0.000 0.804 60 A HN 0.298 nan 8.150 nan 0.000 0.453 61 E N -0.418 119.763 120.200 -0.032 0.000 2.250 61 E HA -0.020 4.328 4.350 -0.002 0.000 0.192 61 E C 0.420 177.002 176.600 -0.029 0.000 0.986 61 E CA 0.744 57.127 56.400 -0.029 0.000 0.849 61 E CB 0.084 29.767 29.700 -0.028 0.000 0.797 61 E HN 0.738 nan 8.360 nan 0.000 0.482 62 K N 0.159 120.538 120.400 -0.036 0.000 2.427 62 K HA 0.384 4.702 4.320 -0.002 0.000 0.252 62 K C -0.830 175.759 176.600 -0.020 0.000 0.931 62 K CA -0.643 55.628 56.287 -0.027 0.000 0.793 62 K CB 2.241 34.726 32.500 -0.025 0.000 1.211 62 K HN -0.254 nan 8.250 nan 0.000 0.426 63 S N 3.123 118.821 115.700 -0.004 0.000 2.523 63 S HA 0.338 4.806 4.470 -0.002 0.000 0.275 63 S C -2.239 172.396 174.600 0.058 0.000 1.281 63 S CA -1.291 56.925 58.200 0.026 0.000 1.050 63 S CB 0.224 63.434 63.200 0.017 0.000 0.937 63 S HN 0.534 nan 8.310 nan 0.000 0.492 64 P HA 0.230 nan 4.420 nan 0.000 0.275 64 P C 0.222 177.564 177.300 0.070 0.000 1.276 64 P CA -0.163 62.984 63.100 0.078 0.000 0.782 64 P CB 0.498 32.263 31.700 0.109 0.000 0.851 65 E N 2.172 122.395 120.200 0.040 0.000 2.347 65 E HA -0.205 4.143 4.350 -0.002 0.000 0.196 65 E C 1.462 178.074 176.600 0.019 0.000 1.008 65 E CA 0.565 56.984 56.400 0.031 0.000 0.852 65 E CB 0.280 29.991 29.700 0.020 0.000 0.783 65 E HN 0.516 nan 8.360 nan 0.000 0.505 66 Q N 0.230 120.040 119.800 0.017 0.000 2.096 66 Q HA -0.117 4.221 4.340 -0.002 0.000 0.197 66 Q C 2.208 178.203 176.000 -0.009 0.000 0.964 66 Q CA 0.702 56.510 55.803 0.008 0.000 0.838 66 Q CB 0.138 28.884 28.738 0.013 0.000 0.906 66 Q HN 0.323 nan 8.270 nan 0.000 0.444 67 L N 0.469 121.677 121.223 -0.024 0.000 2.093 67 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 67 L C 2.469 179.245 176.870 -0.156 0.000 1.085 67 L CA 0.716 55.490 54.840 -0.111 0.000 0.755 67 L CB -0.643 41.306 42.059 -0.184 0.000 0.904 67 L HN 0.267 nan 8.230 nan 0.000 0.435 68 L N 0.258 121.438 121.223 -0.073 0.000 2.042 68 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 68 L C 2.763 179.626 176.870 -0.011 0.000 1.076 68 L CA 1.481 56.307 54.840 -0.023 0.000 0.749 68 L CB -1.283 40.801 42.059 0.041 0.000 0.893 68 L HN 0.304 nan 8.230 nan 0.000 0.432 69 G N -0.062 108.735 108.800 -0.004 0.000 2.480 69 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.216 69 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.216 69 G C 1.584 176.491 174.900 0.012 0.000 1.200 69 G CA 1.090 46.194 45.100 0.007 0.000 0.782 69 G HN 0.177 nan 8.290 nan 0.000 0.554 70 V N 1.110 121.025 119.914 0.001 0.000 2.250 70 V HA -0.239 3.879 4.120 -0.002 0.000 0.250 70 V C 2.947 179.066 176.094 0.041 0.000 1.060 70 V CA 1.976 64.283 62.300 0.012 0.000 1.030 70 V CB -0.658 31.157 31.823 -0.014 0.000 0.643 70 V HN 0.344 nan 8.190 nan 0.000 0.445 71 L N -0.631 120.596 121.223 0.008 0.000 2.131 71 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 71 L C 2.620 179.550 176.870 0.100 0.000 1.092 71 L CA 1.557 56.433 54.840 0.059 0.000 0.759 71 L CB -0.455 41.593 42.059 -0.019 0.000 0.903 71 L HN 0.379 nan 8.230 nan 0.000 0.435 72 Q N 0.254 120.088 119.800 0.058 0.000 2.049 72 Q HA -0.166 4.173 4.340 -0.002 0.000 0.198 72 Q C 2.272 178.302 176.000 0.050 0.000 0.971 72 Q CA 1.534 57.365 55.803 0.047 0.000 0.833 72 Q CB -0.060 28.696 28.738 0.030 0.000 0.896 72 Q HN 0.202 nan 8.270 nan 0.000 0.434 73 R N -1.106 119.430 120.500 0.059 0.000 2.096 73 R HA -0.210 4.129 4.340 -0.002 0.000 0.240 73 R C 2.188 178.540 176.300 0.087 0.000 1.139 73 R CA 1.712 57.850 56.100 0.064 0.000 0.952 73 R CB -0.567 29.773 30.300 0.067 0.000 0.854 73 R HN 0.365 nan 8.270 nan 0.000 0.436 74 Y N 1.440 121.739 120.300 -0.002 0.000 2.165 74 Y HA -0.289 4.259 4.550 -0.003 0.000 0.286 74 Y C 2.481 178.379 175.900 -0.002 0.000 1.155 74 Y CA 1.974 60.071 58.100 -0.005 0.000 1.164 74 Y CB -0.335 38.121 38.460 -0.005 0.000 0.978 74 Y HN 0.133 nan 8.280 nan 0.000 0.513 75 Q N -0.315 119.451 119.800 -0.057 0.000 2.119 75 Q HA -0.186 4.153 4.340 -0.002 0.000 0.201 75 Q C 1.504 177.439 176.000 -0.108 0.000 0.972 75 Q CA 1.829 57.556 55.803 -0.128 0.000 0.847 75 Q CB -0.064 28.660 28.738 -0.023 0.000 0.903 75 Q HN 0.441 nan 8.270 nan 0.000 0.433 76 D N 0.793 121.166 120.400 -0.044 0.000 2.097 76 D HA -0.174 4.464 4.640 -0.002 0.000 0.197 76 D C 1.872 178.186 176.300 0.024 0.000 0.984 76 D CA 0.648 54.657 54.000 0.016 0.000 0.826 76 D CB -0.392 40.421 40.800 0.023 0.000 0.973 76 D HN 0.227 nan 8.370 nan 0.000 0.460 77 L N 1.047 122.240 121.223 -0.050 0.000 2.012 77 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 77 L C 2.058 178.844 176.870 -0.140 0.000 1.073 77 L CA 1.745 56.538 54.840 -0.080 0.000 0.748 77 L CB -0.953 41.053 42.059 -0.088 0.000 0.891 77 L HN 0.138 nan 8.230 nan 0.000 0.431 78 C N -0.183 118.945 119.300 -0.287 0.000 2.413 78 C HA -0.213 4.245 4.460 -0.002 0.000 0.276 78 C C 2.797 177.743 174.990 -0.073 0.000 1.248 78 C CA 0.957 59.818 59.018 -0.262 0.000 1.742 78 C CB -1.584 25.902 27.740 -0.423 0.000 2.017 78 C HN 0.667 nan 8.230 nan 0.000 0.481 79 H N 1.261 120.256 119.070 -0.124 0.000 2.352 79 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 79 H C 1.821 177.177 175.328 0.048 0.000 1.097 79 H CA 2.020 58.038 56.048 -0.050 0.000 1.311 79 H CB -0.276 29.453 29.762 -0.054 0.000 1.377 79 H HN 0.434 nan 8.280 nan 0.000 0.504 80 N N 0.492 119.130 118.700 -0.103 0.000 2.106 80 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 80 N C 2.312 177.837 175.510 0.025 0.000 1.029 80 N CA 1.196 54.188 53.050 -0.096 0.000 0.848 80 N CB -0.571 37.922 38.487 0.010 0.000 1.007 80 N HN 0.177 nan 8.380 nan 0.000 0.423 81 V N 0.954 120.903 119.914 0.059 0.000 2.255 81 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 81 V C 2.064 178.279 176.094 0.201 0.000 1.051 81 V CA 1.580 63.962 62.300 0.136 0.000 1.018 81 V CB -0.802 30.958 31.823 -0.105 0.000 0.641 81 V HN 0.292 nan 8.190 nan 0.000 0.445 82 Y N 0.018 120.311 120.300 -0.011 0.000 2.151 82 Y HA -0.354 4.195 4.550 -0.002 0.000 0.284 82 Y C 2.604 178.510 175.900 0.009 0.000 1.166 82 Y CA 2.225 60.326 58.100 0.002 0.000 1.163 82 Y CB -0.466 37.976 38.460 -0.030 0.000 0.974 82 Y HN 0.262 nan 8.280 nan 0.000 0.511 83 C N 0.411 119.821 119.300 0.182 0.000 2.446 83 C HA -0.191 4.268 4.460 -0.002 0.000 0.277 83 C C 2.617 177.616 174.990 0.015 0.000 1.275 83 C CA 1.419 60.481 59.018 0.074 0.000 1.727 83 C CB -1.094 26.609 27.740 -0.061 0.000 2.010 83 C HN 0.641 nan 8.230 nan 0.000 0.486 84 Q N 0.782 120.609 119.800 0.044 0.000 2.061 84 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 84 Q C 2.489 178.449 176.000 -0.065 0.000 0.984 84 Q CA 1.876 57.669 55.803 -0.016 0.000 0.846 84 Q CB -0.388 28.398 28.738 0.080 0.000 0.902 84 Q HN 0.739 nan 8.270 nan 0.000 0.421 85 A N 1.333 124.238 122.820 0.141 0.000 1.940 85 A HA -0.221 4.097 4.320 -0.002 0.000 0.219 85 A C 1.935 179.478 177.584 -0.067 0.000 1.176 85 A CA 1.382 53.486 52.037 0.111 0.000 0.631 85 A CB -0.349 18.745 19.000 0.156 0.000 0.814 85 A HN 0.219 nan 8.150 nan 0.000 0.446 86 E N -0.394 119.721 120.200 -0.141 0.000 2.204 86 E HA -0.117 4.231 4.350 -0.002 0.000 0.195 86 E C 2.074 178.621 176.600 -0.088 0.000 0.990 86 E CA 1.524 57.839 56.400 -0.141 0.000 0.821 86 E CB -0.665 28.951 29.700 -0.139 0.000 0.750 86 E HN 0.627 nan 8.360 nan 0.000 0.477 87 T N 1.745 116.264 114.554 -0.058 0.000 2.674 87 T HA -0.094 4.254 4.350 -0.002 0.000 0.265 87 T C 2.146 176.827 174.700 -0.033 0.000 1.039 87 T CA 1.072 63.169 62.100 -0.005 0.000 1.150 87 T CB -0.228 68.633 68.868 -0.012 0.000 0.864 87 T HN 0.130 nan 8.240 nan 0.000 0.427 88 I N 0.828 121.334 120.570 -0.107 0.000 2.127 88 I HA -0.221 3.948 4.170 -0.002 0.000 0.241 88 I C 2.843 178.957 176.117 -0.006 0.000 1.075 88 I CA 1.418 62.675 61.300 -0.073 0.000 1.334 88 I CB -0.511 37.402 38.000 -0.145 0.000 1.040 88 I HN 0.126 nan 8.210 nan 0.000 0.405 89 R N 0.357 120.840 120.500 -0.028 0.000 2.117 89 R HA -0.153 4.185 4.340 -0.002 0.000 0.243 89 R C 2.340 178.616 176.300 -0.041 0.000 1.143 89 R CA 2.041 58.129 56.100 -0.020 0.000 0.968 89 R CB -0.863 29.410 30.300 -0.044 0.000 0.863 89 R HN 0.423 nan 8.270 nan 0.000 0.444 90 T N 0.839 115.339 114.554 -0.091 0.000 2.737 90 T HA -0.069 4.280 4.350 -0.002 0.000 0.265 90 T C 2.037 176.681 174.700 -0.094 0.000 1.038 90 T CA 1.196 63.190 62.100 -0.177 0.000 1.144 90 T CB -0.145 68.465 68.868 -0.430 0.000 0.866 90 T HN -0.004 nan 8.240 nan 0.000 0.434 91 V N 1.344 121.261 119.914 0.005 0.000 2.392 91 V HA -0.147 3.972 4.120 -0.002 0.000 0.249 91 V C 2.269 178.407 176.094 0.073 0.000 1.059 91 V CA 1.461 63.813 62.300 0.088 0.000 1.051 91 V CB -0.621 31.286 31.823 0.139 0.000 0.658 91 V HN 0.483 nan 8.190 nan 0.000 0.455 92 I N 0.250 120.856 120.570 0.060 0.000 2.235 92 I HA -0.114 4.054 4.170 -0.002 0.000 0.241 92 I C 2.670 178.793 176.117 0.010 0.000 1.085 92 I CA 1.325 62.652 61.300 0.045 0.000 1.378 92 I CB -0.688 37.346 38.000 0.056 0.000 1.076 92 I HN 0.231 nan 8.210 nan 0.000 0.415 93 A N 1.508 124.328 122.820 0.000 0.000 1.978 93 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 93 A C 2.199 179.780 177.584 -0.005 0.000 1.170 93 A CA 1.719 53.755 52.037 -0.002 0.000 0.636 93 A CB -1.022 17.974 19.000 -0.007 0.000 0.810 93 A HN 0.651 nan 8.150 nan 0.000 0.448 94 I N -4.810 115.753 120.570 -0.012 0.000 3.564 94 I HA 0.175 4.344 4.170 -0.002 0.000 0.294 94 I C 1.316 177.439 176.117 0.011 0.000 1.289 94 I CA 0.467 61.765 61.300 -0.003 0.000 1.325 94 I CB -0.003 37.992 38.000 -0.008 0.000 1.039 94 I HN 0.067 nan 8.210 nan 0.000 0.474 95 R N 0.721 121.226 120.500 0.008 0.000 2.565 95 R HA 0.464 4.802 4.340 -0.002 0.000 0.347 95 R C 0.042 176.332 176.300 -0.017 0.000 1.010 95 R CA -0.390 55.713 56.100 0.004 0.000 1.126 95 R CB 0.663 30.971 30.300 0.014 0.000 1.331 95 R HN 0.289 nan 8.270 nan 0.000 0.552 96 I N 3.727 124.285 120.570 -0.021 0.000 2.517 96 I HA 0.060 4.228 4.170 -0.002 0.000 0.285 96 I C -1.742 174.368 176.117 -0.011 0.000 1.106 96 I CA -1.593 59.684 61.300 -0.038 0.000 1.402 96 I CB 0.469 38.456 38.000 -0.021 0.000 1.399 96 I HN -0.127 nan 8.210 nan 0.000 0.535 97 P HA 0.084 nan 4.420 nan 0.000 0.277 97 P C -0.403 176.908 177.300 0.018 0.000 1.271 97 P CA -0.707 62.389 63.100 -0.007 0.000 0.795 97 P CB 0.393 32.079 31.700 -0.024 0.000 1.101 98 E N -0.022 120.193 120.200 0.025 0.000 2.829 98 E HA -0.206 4.143 4.350 -0.002 0.000 0.264 98 E C -0.294 176.345 176.600 0.065 0.000 0.922 98 E CA 0.402 56.831 56.400 0.049 0.000 0.960 98 E CB -0.072 29.647 29.700 0.032 0.000 0.918 98 E HN 0.411 nan 8.360 nan 0.000 0.497 99 H N 4.307 123.386 119.070 0.015 0.000 2.955 99 H HA 0.158 4.712 4.556 -0.002 0.000 0.290 99 H C -0.650 174.688 175.328 0.016 0.000 1.047 99 H CA 0.338 56.399 56.048 0.022 0.000 1.484 99 H CB 0.332 30.109 29.762 0.025 0.000 1.501 99 H HN 0.290 nan 8.280 nan 0.000 0.521 100 K N 3.447 123.709 120.400 -0.231 0.000 2.444 100 K HA 0.160 4.478 4.320 -0.002 0.000 0.252 100 K C 0.105 176.592 176.600 -0.189 0.000 0.993 100 K CA -1.035 55.184 56.287 -0.114 0.000 0.847 100 K CB 1.631 34.095 32.500 -0.059 0.000 1.340 100 K HN 0.505 nan 8.250 nan 0.000 0.446 101 E N 1.643 121.806 120.200 -0.060 0.000 2.476 101 E HA -0.017 4.331 4.350 -0.002 0.000 0.191 101 E C -0.357 176.217 176.600 -0.043 0.000 1.064 101 E CA 0.456 56.830 56.400 -0.043 0.000 0.866 101 E CB 0.052 29.756 29.700 0.007 0.000 0.952 101 E HN 0.594 nan 8.360 nan 0.000 0.492 102 E N -0.976 119.193 120.200 -0.052 0.000 2.449 102 E HA 0.275 4.624 4.350 -0.002 0.000 0.278 102 E C -0.858 175.715 176.600 -0.045 0.000 0.992 102 E CA -0.633 55.745 56.400 -0.037 0.000 0.807 102 E CB 0.998 30.684 29.700 -0.023 0.000 1.350 102 E HN -0.203 nan 8.360 nan 0.000 0.462 103 D N 0.255 120.633 120.400 -0.037 0.000 2.751 103 D HA -0.157 4.482 4.640 -0.002 0.000 0.233 103 D C -0.636 175.635 176.300 -0.049 0.000 1.149 103 D CA 0.858 54.835 54.000 -0.039 0.000 0.682 103 D CB -1.353 39.426 40.800 -0.035 0.000 1.068 103 D HN 0.515 nan 8.370 nan 0.000 0.429 104 N N -0.089 118.581 118.700 -0.050 0.000 2.279 104 N HA 0.169 4.908 4.740 -0.002 0.000 0.226 104 N C 1.689 177.174 175.510 -0.042 0.000 1.126 104 N CA -0.159 52.860 53.050 -0.053 0.000 0.846 104 N CB 0.133 38.587 38.487 -0.054 0.000 1.050 104 N HN 0.422 nan 8.380 nan 0.000 0.502 105 L N -0.401 120.797 121.223 -0.043 0.000 2.027 105 L HA -0.002 4.337 4.340 -0.002 0.000 0.206 105 L C 2.428 179.266 176.870 -0.053 0.000 1.074 105 L CA 1.420 56.236 54.840 -0.040 0.000 0.745 105 L CB -0.575 41.459 42.059 -0.041 0.000 0.898 105 L HN 0.191 nan 8.230 nan 0.000 0.433 106 G N -0.351 108.408 108.800 -0.068 0.000 2.402 106 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.216 106 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.216 106 G C 1.593 176.433 174.900 -0.100 0.000 1.162 106 G CA 0.784 45.833 45.100 -0.085 0.000 0.777 106 G HN 0.171 nan 8.290 nan 0.000 0.539 107 V N 1.653 121.505 119.914 -0.103 0.000 2.392 107 V HA -0.192 3.926 4.120 -0.002 0.000 0.249 107 V C 3.287 179.286 176.094 -0.159 0.000 1.059 107 V CA 2.005 64.211 62.300 -0.158 0.000 1.051 107 V CB -0.852 30.900 31.823 -0.118 0.000 0.658 107 V HN 0.478 nan 8.190 nan 0.000 0.455 108 A N -0.222 122.568 122.820 -0.049 0.000 1.930 108 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 108 A C 2.383 179.968 177.584 0.002 0.000 1.175 108 A CA 1.833 53.881 52.037 0.019 0.000 0.627 108 A CB -0.573 18.439 19.000 0.021 0.000 0.815 108 A HN 0.350 nan 8.150 nan 0.000 0.443 109 V N 0.087 119.978 119.914 -0.038 0.000 2.287 109 V HA -0.360 3.758 4.120 -0.002 0.000 0.248 109 V C 2.638 178.707 176.094 -0.042 0.000 1.053 109 V CA 2.334 64.611 62.300 -0.038 0.000 1.027 109 V CB -1.087 30.697 31.823 -0.064 0.000 0.646 109 V HN 0.640 nan 8.190 nan 0.000 0.447 110 Q N -0.892 118.847 119.800 -0.102 0.000 2.030 110 Q HA -0.239 4.100 4.340 -0.002 0.000 0.204 110 Q C 2.350 178.294 176.000 -0.093 0.000 0.986 110 Q CA 1.963 57.689 55.803 -0.128 0.000 0.843 110 Q CB -0.335 28.267 28.738 -0.228 0.000 0.904 110 Q HN 0.709 nan 8.270 nan 0.000 0.420 111 H N -0.073 119.004 119.070 0.012 0.000 2.387 111 H HA -0.067 4.487 4.556 -0.002 0.000 0.299 111 H C 2.067 177.408 175.328 0.022 0.000 1.099 111 H CA 1.386 57.445 56.048 0.017 0.000 1.315 111 H CB -0.436 29.334 29.762 0.013 0.000 1.380 111 H HN 0.351 nan 8.280 nan 0.000 0.513 112 A N 0.733 123.626 122.820 0.120 0.000 1.865 112 A HA -0.133 4.185 4.320 -0.002 0.000 0.217 112 A C 2.859 180.491 177.584 0.080 0.000 1.191 112 A CA 2.030 54.117 52.037 0.083 0.000 0.623 112 A CB -0.903 18.130 19.000 0.055 0.000 0.826 112 A HN 0.229 nan 8.150 nan 0.000 0.444 113 V N 0.058 120.016 119.914 0.074 0.000 2.427 113 V HA -0.228 3.890 4.120 -0.002 0.000 0.248 113 V C 2.538 178.693 176.094 0.102 0.000 1.051 113 V CA 1.750 64.106 62.300 0.095 0.000 1.048 113 V CB -0.866 31.021 31.823 0.107 0.000 0.666 113 V HN 0.541 nan 8.190 nan 0.000 0.456 114 L N 0.022 121.303 121.223 0.096 0.000 2.079 114 L HA -0.242 4.096 4.340 -0.002 0.000 0.210 114 L C 2.642 179.563 176.870 0.084 0.000 1.081 114 L CA 1.989 56.885 54.840 0.093 0.000 0.752 114 L CB -0.596 41.530 42.059 0.113 0.000 0.896 114 L HN 0.337 nan 8.230 nan 0.000 0.433 115 K N 0.712 121.165 120.400 0.088 0.000 2.026 115 K HA -0.220 4.098 4.320 -0.002 0.000 0.208 115 K C 2.188 178.824 176.600 0.060 0.000 1.048 115 K CA 1.551 57.879 56.287 0.068 0.000 0.929 115 K CB -0.135 32.405 32.500 0.067 0.000 0.713 115 K HN 0.258 nan 8.250 nan 0.000 0.439 116 I N 1.047 121.657 120.570 0.067 0.000 2.361 116 I HA -0.252 3.917 4.170 -0.002 0.000 0.251 116 I C 1.909 178.063 176.117 0.062 0.000 1.133 116 I CA 1.080 62.417 61.300 0.062 0.000 1.413 116 I CB 0.070 38.112 38.000 0.070 0.000 1.073 116 I HN 0.234 nan 8.210 nan 0.000 0.424 117 I N 0.553 121.170 120.570 0.078 0.000 2.353 117 I HA -0.268 3.900 4.170 -0.002 0.000 0.248 117 I C 1.947 178.084 176.117 0.034 0.000 1.119 117 I CA 0.983 62.327 61.300 0.074 0.000 1.417 117 I CB -0.526 37.531 38.000 0.094 0.000 1.078 117 I HN 0.206 nan 8.210 nan 0.000 0.421 118 D N 0.803 121.224 120.400 0.035 0.000 2.104 118 D HA -0.258 4.381 4.640 -0.002 0.000 0.194 118 D C 1.968 178.289 176.300 0.034 0.000 0.994 118 D CA 1.514 55.531 54.000 0.029 0.000 0.830 118 D CB -0.278 40.544 40.800 0.037 0.000 0.959 118 D HN 0.437 nan 8.370 nan 0.000 0.452 119 E N 0.287 120.509 120.200 0.036 0.000 2.085 119 E HA -0.200 4.148 4.350 -0.002 0.000 0.194 119 E C 2.079 178.694 176.600 0.026 0.000 0.994 119 E CA 0.829 57.251 56.400 0.037 0.000 0.801 119 E CB -0.262 29.461 29.700 0.038 0.000 0.743 119 E HN 0.155 nan 8.360 nan 0.000 0.453 120 L N 0.940 122.165 121.223 0.003 0.000 2.046 120 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 120 L C 1.903 178.769 176.870 -0.006 0.000 1.077 120 L CA 1.947 56.767 54.840 -0.033 0.000 0.747 120 L CB -0.311 41.710 42.059 -0.062 0.000 0.896 120 L HN 0.184 nan 8.230 nan 0.000 0.432 121 E N -0.700 119.508 120.200 0.014 0.000 2.042 121 E HA -0.117 4.232 4.350 -0.002 0.000 0.189 121 E C 2.102 178.778 176.600 0.127 0.000 0.974 121 E CA 1.053 57.487 56.400 0.057 0.000 0.806 121 E CB 0.034 29.698 29.700 -0.059 0.000 0.769 121 E HN 0.382 nan 8.360 nan 0.000 0.451 122 I N 1.452 122.079 120.570 0.094 0.000 2.188 122 I HA -0.162 4.006 4.170 -0.002 0.000 0.237 122 I C 2.158 178.327 176.117 0.087 0.000 1.073 122 I CA 1.393 62.755 61.300 0.104 0.000 1.359 122 I CB -0.919 37.132 38.000 0.084 0.000 1.083 122 I HN 0.017 nan 8.210 nan 0.000 0.412 123 K N 0.265 120.708 120.400 0.073 0.000 2.044 123 K HA -0.030 4.288 4.320 -0.002 0.000 0.204 123 K C 2.053 178.706 176.600 0.088 0.000 1.049 123 K CA 1.569 57.902 56.287 0.076 0.000 0.945 123 K CB -0.303 32.242 32.500 0.074 0.000 0.724 123 K HN 0.264 nan 8.250 nan 0.000 0.440 124 T N 2.019 116.619 114.554 0.077 0.000 2.857 124 T HA -0.001 4.348 4.350 -0.002 0.000 0.266 124 T C 1.760 176.503 174.700 0.072 0.000 1.048 124 T CA 0.899 63.048 62.100 0.081 0.000 1.139 124 T CB 0.006 68.856 68.868 -0.030 0.000 0.874 124 T HN 0.081 nan 8.240 nan 0.000 0.455 125 L N 0.521 121.770 121.223 0.043 0.000 2.592 125 L HA 0.310 4.648 4.340 -0.002 0.000 0.227 125 L C 1.599 178.463 176.870 -0.010 0.000 1.127 125 L CA -0.147 54.700 54.840 0.011 0.000 0.884 125 L CB -0.543 41.527 42.059 0.018 0.000 1.065 125 L HN 0.389 nan 8.230 nan 0.000 0.457 126 G N 1.392 110.214 108.800 0.037 0.000 2.412 126 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.297 126 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.297 126 G C 1.057 175.957 174.900 0.001 0.000 0.965 126 G CA 0.748 45.872 45.100 0.040 0.000 1.134 126 G HN 0.552 nan 8.290 nan 0.000 0.511 127 S N -0.904 114.822 115.700 0.045 0.000 2.489 127 S HA 0.336 4.804 4.470 -0.002 0.000 0.228 127 S C 1.578 176.309 174.600 0.219 0.000 0.995 127 S CA 0.901 59.124 58.200 0.038 0.000 0.934 127 S CB 0.364 63.627 63.200 0.105 0.000 0.771 127 S HN 1.490 nan 8.310 nan 0.000 0.522 128 G N 0.837 109.760 108.800 0.204 0.000 2.562 128 G HA2 0.440 4.398 3.960 -0.002 0.000 0.275 128 G HA3 0.440 4.398 3.960 -0.002 0.000 0.275 128 G C 0.275 175.287 174.900 0.187 0.000 1.196 128 G CA -0.448 44.760 45.100 0.180 0.000 0.908 128 G HN 0.454 nan 8.290 nan 0.000 0.524 129 E N -0.263 119.998 120.200 0.101 0.000 2.051 129 E HA 0.043 4.392 4.350 -0.002 0.000 0.189 129 E C 0.404 177.040 176.600 0.060 0.000 0.979 129 E CA 0.708 57.136 56.400 0.048 0.000 0.803 129 E CB 0.173 29.875 29.700 0.004 0.000 0.761 129 E HN 0.240 nan 8.360 nan 0.000 0.451 130 K N 1.790 122.225 120.400 0.058 0.000 2.358 130 K HA 0.288 4.606 4.320 -0.002 0.000 0.260 130 K C -0.804 175.832 176.600 0.061 0.000 0.956 130 K CA -0.417 55.902 56.287 0.052 0.000 0.834 130 K CB 1.991 34.513 32.500 0.037 0.000 1.102 130 K HN 0.074 nan 8.250 nan 0.000 0.431 131 S N 1.013 116.750 115.700 0.061 0.000 2.592 131 S HA 0.327 4.795 4.470 -0.002 0.000 0.271 131 S C 0.783 175.410 174.600 0.044 0.000 1.326 131 S CA -0.927 57.307 58.200 0.058 0.000 1.024 131 S CB 1.283 64.517 63.200 0.058 0.000 0.921 131 S HN 0.675 nan 8.310 nan 0.000 0.527 132 G N 0.757 109.582 108.800 0.041 0.000 2.525 132 G HA2 0.291 4.250 3.960 -0.002 0.000 0.276 132 G HA3 0.291 4.250 3.960 -0.002 0.000 0.276 132 G C 1.060 175.976 174.900 0.027 0.000 1.388 132 G CA -0.157 44.963 45.100 0.033 0.000 1.050 132 G HN 1.064 nan 8.290 nan 0.000 0.520 133 S N -1.541 114.173 115.700 0.022 0.000 2.481 133 S HA 0.014 4.482 4.470 -0.002 0.000 0.231 133 S C 2.252 176.861 174.600 0.016 0.000 0.996 133 S CA 1.041 59.252 58.200 0.018 0.000 0.942 133 S CB -0.191 63.018 63.200 0.014 0.000 0.768 133 S HN 0.873 nan 8.310 nan 0.000 0.520 134 G N 1.197 110.008 108.800 0.019 0.000 2.535 134 G HA2 0.379 4.338 3.960 -0.002 0.000 0.218 134 G HA3 0.379 4.338 3.960 -0.002 0.000 0.218 134 G C 0.977 175.887 174.900 0.016 0.000 1.122 134 G CA 0.290 45.400 45.100 0.018 0.000 0.769 134 G HN 1.189 nan 8.290 nan 0.000 0.549 135 G N -0.885 107.926 108.800 0.019 0.000 2.484 135 G HA2 0.348 4.306 3.960 -0.002 0.000 0.225 135 G HA3 0.348 4.306 3.960 -0.002 0.000 0.225 135 G C -0.012 174.902 174.900 0.025 0.000 1.250 135 G CA 0.165 45.276 45.100 0.018 0.000 0.926 135 G HN 1.560 nan 8.290 nan 0.000 0.581 136 A N 0.486 123.317 122.820 0.019 0.000 2.855 136 A HA 0.775 5.094 4.320 -0.002 0.000 0.313 136 A C -0.715 176.874 177.584 0.008 0.000 1.173 136 A CA 0.307 52.359 52.037 0.026 0.000 0.753 136 A CB 1.267 20.288 19.000 0.036 0.000 1.200 136 A HN 0.775 nan 8.150 nan 0.000 0.442 137 P HA -0.029 nan 4.420 nan 0.000 0.221 137 P C 0.821 178.083 177.300 -0.063 0.000 1.150 137 P CA 0.974 64.057 63.100 -0.027 0.000 0.800 137 P CB 0.038 31.733 31.700 -0.007 0.000 0.787 138 T N 1.302 115.855 114.554 -0.001 0.000 2.919 138 T HA 0.155 4.503 4.350 -0.002 0.000 0.302 138 T C -1.489 173.192 174.700 -0.030 0.000 1.031 138 T CA -1.316 60.794 62.100 0.017 0.000 1.127 138 T CB 0.638 69.580 68.868 0.122 0.000 0.952 138 T HN -0.096 nan 8.240 nan 0.000 0.540 139 P HA 0.130 nan 4.420 nan 0.000 0.217 139 P C 0.140 177.381 177.300 -0.098 0.000 1.148 139 P CA 0.958 63.996 63.100 -0.103 0.000 0.828 139 P CB 0.217 31.840 31.700 -0.128 0.000 0.783 140 I N -2.620 117.925 120.570 -0.043 0.000 2.743 140 I HA 0.419 4.588 4.170 -0.002 0.000 0.292 140 I C 0.133 176.319 176.117 0.115 0.000 1.343 140 I CA -1.054 60.251 61.300 0.007 0.000 1.038 140 I CB 2.063 40.037 38.000 -0.044 0.000 1.311 140 I HN -0.110 nan 8.210 nan 0.000 0.426 141 G N 3.833 112.706 108.800 0.122 0.000 2.510 141 G HA2 0.255 4.213 3.960 -0.002 0.000 0.280 141 G HA3 0.255 4.213 3.960 -0.002 0.000 0.280 141 G C 0.458 175.381 174.900 0.038 0.000 1.386 141 G CA -0.295 44.855 45.100 0.085 0.000 1.047 141 G HN 0.709 nan 8.290 nan 0.000 0.527 142 M N -1.109 118.350 119.600 -0.235 0.000 2.117 142 M HA 0.066 4.544 4.480 -0.002 0.000 0.262 142 M C 0.798 176.837 176.300 -0.435 0.000 1.065 142 M CA 1.410 56.419 55.300 -0.483 0.000 1.114 142 M CB -0.195 31.879 32.600 -0.876 0.000 1.361 142 M HN 0.445 nan 8.290 nan 0.000 0.408 143 Y N -0.154 120.192 120.300 0.077 0.000 2.928 143 Y HA 0.511 5.060 4.550 -0.002 0.000 0.390 143 Y C 1.369 177.346 175.900 0.130 0.000 1.101 143 Y CA -0.353 57.793 58.100 0.076 0.000 1.777 143 Y CB -0.867 37.623 38.460 0.051 0.000 1.720 143 Y HN 0.273 nan 8.280 nan 0.000 0.484 144 A N -0.064 122.896 122.820 0.233 0.000 2.030 144 A HA -0.028 4.290 4.320 -0.002 0.000 0.215 144 A C 1.919 179.657 177.584 0.258 0.000 1.164 144 A CA 0.526 52.747 52.037 0.307 0.000 0.697 144 A CB -0.172 19.026 19.000 0.330 0.000 0.827 144 A HN 0.528 nan 8.150 nan 0.000 0.457 145 L N 0.339 121.674 121.223 0.186 0.000 1.994 145 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 145 L C 2.426 179.370 176.870 0.123 0.000 1.071 145 L CA 2.384 57.308 54.840 0.140 0.000 0.745 145 L CB -0.894 41.232 42.059 0.112 0.000 0.892 145 L HN 0.487 nan 8.230 nan 0.000 0.431 146 R N -0.104 120.472 120.500 0.126 0.000 2.096 146 R HA -0.191 4.147 4.340 -0.002 0.000 0.240 146 R C 2.158 178.497 176.300 0.065 0.000 1.139 146 R CA 1.955 58.106 56.100 0.085 0.000 0.952 146 R CB -0.341 30.018 30.300 0.099 0.000 0.854 146 R HN 0.525 nan 8.270 nan 0.000 0.436 147 E N -1.080 119.201 120.200 0.134 0.000 2.058 147 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 147 E C 1.794 178.361 176.600 -0.054 0.000 0.997 147 E CA 1.603 58.105 56.400 0.169 0.000 0.801 147 E CB -0.361 29.585 29.700 0.410 0.000 0.746 147 E HN 0.423 nan 8.360 nan 0.000 0.450 148 Y N 1.582 121.554 120.300 -0.546 0.000 2.114 148 Y HA -0.221 4.328 4.550 -0.001 0.000 0.284 148 Y C 2.049 177.668 175.900 -0.468 0.000 1.143 148 Y CA 1.494 58.922 58.100 -1.119 0.000 1.135 148 Y CB -0.444 37.405 38.460 -1.018 0.000 0.980 148 Y HN -0.070 nan 8.280 nan 0.000 0.499 149 L N -0.724 120.296 121.223 -0.338 0.000 2.042 149 L HA -0.267 4.071 4.340 -0.002 0.000 0.210 149 L C 2.857 179.576 176.870 -0.251 0.000 1.076 149 L CA 1.774 56.429 54.840 -0.309 0.000 0.749 149 L CB -0.927 41.072 42.059 -0.099 0.000 0.893 149 L HN 0.275 nan 8.230 nan 0.000 0.432 150 S N -0.525 115.080 115.700 -0.159 0.000 2.355 150 S HA -0.156 4.312 4.470 -0.002 0.000 0.222 150 S C 2.144 176.684 174.600 -0.101 0.000 1.031 150 S CA 1.200 59.343 58.200 -0.094 0.000 0.993 150 S CB -0.127 63.055 63.200 -0.030 0.000 0.859 150 S HN 0.433 nan 8.310 nan 0.000 0.453 151 A N 1.471 124.225 122.820 -0.110 0.000 1.933 151 A HA -0.070 4.248 4.320 -0.002 0.000 0.218 151 A C 2.244 179.755 177.584 -0.121 0.000 1.175 151 A CA 1.518 53.522 52.037 -0.056 0.000 0.628 151 A CB -0.643 18.394 19.000 0.063 0.000 0.814 151 A HN 0.573 nan 8.150 nan 0.000 0.444 152 R N 0.045 120.377 120.500 -0.280 0.000 2.075 152 R HA -0.120 4.219 4.340 -0.002 0.000 0.232 152 R C 2.645 178.843 176.300 -0.169 0.000 1.126 152 R CA 1.718 57.647 56.100 -0.284 0.000 0.963 152 R CB -0.263 29.704 30.300 -0.554 0.000 0.858 152 R HN 0.707 nan 8.270 nan 0.000 0.435 153 S N -0.660 114.943 115.700 -0.162 0.000 2.399 153 S HA -0.123 4.346 4.470 -0.002 0.000 0.231 153 S C 1.845 176.408 174.600 -0.063 0.000 1.022 153 S CA 1.762 59.903 58.200 -0.099 0.000 0.983 153 S CB -0.453 62.694 63.200 -0.087 0.000 0.803 153 S HN 0.260 nan 8.310 nan 0.000 0.480 154 T N 1.831 116.352 114.554 -0.056 0.000 2.821 154 T HA 0.040 4.388 4.350 -0.002 0.000 0.267 154 T C 1.805 176.491 174.700 -0.022 0.000 1.046 154 T CA 1.326 63.408 62.100 -0.030 0.000 1.139 154 T CB -0.388 68.469 68.868 -0.018 0.000 0.871 154 T HN 0.316 nan 8.240 nan 0.000 0.454 155 V N 1.108 121.006 119.914 -0.026 0.000 2.649 155 V HA -0.041 4.078 4.120 -0.002 0.000 0.248 155 V C 2.338 178.426 176.094 -0.010 0.000 1.054 155 V CA 1.283 63.577 62.300 -0.011 0.000 1.073 155 V CB -0.412 31.410 31.823 -0.002 0.000 0.699 155 V HN 0.496 nan 8.190 nan 0.000 0.463 156 E N -0.033 120.153 120.200 -0.024 0.000 2.072 156 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 156 E C 1.944 178.535 176.600 -0.016 0.000 0.985 156 E CA 1.345 57.733 56.400 -0.020 0.000 0.801 156 E CB -0.152 29.527 29.700 -0.035 0.000 0.750 156 E HN 0.471 nan 8.360 nan 0.000 0.452 157 D N 0.718 121.106 120.400 -0.020 0.000 2.123 157 D HA -0.142 4.497 4.640 -0.002 0.000 0.196 157 D C 1.645 177.940 176.300 -0.009 0.000 0.992 157 D CA 1.145 55.136 54.000 -0.015 0.000 0.833 157 D CB 0.051 40.841 40.800 -0.017 0.000 0.954 157 D HN 0.027 nan 8.370 nan 0.000 0.455 158 K N -0.364 120.032 120.400 -0.007 0.000 2.148 158 K HA -0.021 4.298 4.320 -0.002 0.000 0.204 158 K C 2.199 178.799 176.600 0.001 0.000 1.050 158 K CA 0.471 56.757 56.287 -0.002 0.000 0.942 158 K CB 0.038 32.538 32.500 -0.000 0.000 0.724 158 K HN 0.182 nan 8.250 nan 0.000 0.446 159 L N 0.401 121.625 121.223 0.002 0.000 2.131 159 L HA -0.097 4.242 4.340 -0.002 0.000 0.206 159 L C 1.998 178.869 176.870 0.002 0.000 1.087 159 L CA 0.861 55.705 54.840 0.006 0.000 0.767 159 L CB -0.090 41.977 42.059 0.013 0.000 0.917 159 L HN 0.135 nan 8.230 nan 0.000 0.441 160 L N -0.906 120.316 121.223 -0.002 0.000 2.446 160 L HA 0.224 4.562 4.340 -0.002 0.000 0.219 160 L C 1.224 178.092 176.870 -0.005 0.000 1.116 160 L CA 0.249 55.086 54.840 -0.005 0.000 0.844 160 L CB -0.641 41.413 42.059 -0.009 0.000 0.970 160 L HN 0.364 nan 8.230 nan 0.000 0.457 173 G N -0.484 108.316 108.800 -0.000 0.000 2.634 173 G HA2 0.513 4.471 3.960 -0.002 0.000 0.255 173 G HA3 0.513 4.471 3.960 -0.002 0.000 0.255 173 G C 0.679 175.581 174.900 0.003 0.000 1.205 173 G CA 0.743 45.843 45.100 0.001 0.000 0.884 173 G HN 1.461 nan 8.290 nan 0.000 0.549 174 S N -1.043 114.659 115.700 0.004 0.000 2.562 174 S HA 0.053 4.521 4.470 -0.002 0.000 0.281 174 S C 1.139 175.742 174.600 0.007 0.000 1.333 174 S CA -0.110 58.093 58.200 0.005 0.000 1.052 174 S CB 0.750 63.953 63.200 0.006 0.000 0.884 174 S HN 0.559 nan 8.310 nan 0.000 0.506 175 Q N 2.336 122.139 119.800 0.006 0.000 2.403 175 Q HA 0.148 4.486 4.340 -0.002 0.000 0.203 175 Q C 0.382 176.387 176.000 0.008 0.000 0.932 175 Q CA -0.068 55.739 55.803 0.007 0.000 0.945 175 Q CB 0.271 29.012 28.738 0.005 0.000 1.045 175 Q HN 0.591 nan 8.270 nan 0.000 0.511 176 S N 2.238 117.943 115.700 0.008 0.000 2.498 176 S HA 0.066 4.534 4.470 -0.002 0.000 0.281 176 S C -1.376 173.230 174.600 0.010 0.000 1.265 176 S CA -1.420 56.785 58.200 0.008 0.000 1.071 176 S CB 0.693 63.897 63.200 0.007 0.000 0.894 176 S HN 0.101 nan 8.310 nan 0.000 0.491 177 P HA -0.030 nan 4.420 nan 0.000 0.217 177 P C 1.318 178.622 177.300 0.008 0.000 1.151 177 P CA 0.942 64.047 63.100 0.010 0.000 0.828 177 P CB -0.065 31.640 31.700 0.007 0.000 0.788 178 S N 0.068 115.771 115.700 0.004 0.000 2.383 178 S HA -0.092 4.376 4.470 -0.002 0.000 0.227 178 S C 1.896 176.498 174.600 0.003 0.000 1.026 178 S CA 0.706 58.906 58.200 0.001 0.000 0.981 178 S CB -1.132 62.068 63.200 0.000 0.000 0.818 178 S HN 0.053 nan 8.310 nan 0.000 0.472 179 L N 1.539 122.766 121.223 0.008 0.000 2.079 179 L HA -0.050 4.289 4.340 -0.002 0.000 0.210 179 L C 2.024 178.905 176.870 0.019 0.000 1.081 179 L CA 1.396 56.243 54.840 0.012 0.000 0.752 179 L CB -0.578 41.488 42.059 0.012 0.000 0.896 179 L HN 0.252 nan 8.230 nan 0.000 0.433 180 L N -0.970 120.267 121.223 0.024 0.000 2.056 180 L HA -0.166 4.173 4.340 -0.002 0.000 0.207 180 L C 2.268 179.154 176.870 0.027 0.000 1.078 180 L CA 1.777 56.642 54.840 0.043 0.000 0.749 180 L CB -0.578 41.510 42.059 0.048 0.000 0.901 180 L HN 0.277 nan 8.230 nan 0.000 0.433 181 L N -0.792 120.429 121.223 -0.004 0.000 2.141 181 L HA -0.195 4.143 4.340 -0.002 0.000 0.209 181 L C 2.504 179.334 176.870 -0.068 0.000 1.094 181 L CA 1.330 56.140 54.840 -0.050 0.000 0.763 181 L CB -0.537 41.500 42.059 -0.037 0.000 0.908 181 L HN 0.419 nan 8.230 nan 0.000 0.437 182 E N 0.480 120.664 120.200 -0.026 0.000 2.118 182 E HA -0.275 4.074 4.350 -0.002 0.000 0.195 182 E C 2.220 178.817 176.600 -0.004 0.000 0.992 182 E CA 1.011 57.405 56.400 -0.010 0.000 0.804 182 E CB 0.022 29.727 29.700 0.009 0.000 0.741 182 E HN 0.284 nan 8.360 nan 0.000 0.458 183 L N 1.445 122.672 121.223 0.007 0.000 2.012 183 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 183 L C 2.559 179.423 176.870 -0.010 0.000 1.073 183 L CA 1.957 56.828 54.840 0.053 0.000 0.748 183 L CB -0.428 41.720 42.059 0.149 0.000 0.891 183 L HN 0.037 nan 8.230 nan 0.000 0.431 184 R N -1.233 119.075 120.500 -0.319 0.000 2.092 184 R HA -0.205 4.133 4.340 -0.002 0.000 0.231 184 R C 2.293 178.420 176.300 -0.288 0.000 1.119 184 R CA 1.505 57.131 56.100 -0.790 0.000 0.970 184 R CB -0.208 29.357 30.300 -1.224 0.000 0.864 184 R HN 0.394 nan 8.270 nan 0.000 0.440 185 Q N 0.803 120.514 119.800 -0.148 0.000 2.167 185 Q HA -0.040 4.299 4.340 -0.002 0.000 0.202 185 Q C 1.890 177.935 176.000 0.075 0.000 0.970 185 Q CA 1.459 57.241 55.803 -0.036 0.000 0.855 185 Q CB -0.092 28.631 28.738 -0.024 0.000 0.911 185 Q HN 0.463 nan 8.270 nan 0.000 0.438 186 I N 0.173 120.819 120.570 0.126 0.000 2.252 186 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 186 I C 1.479 177.861 176.117 0.441 0.000 1.102 186 I CA 1.118 62.599 61.300 0.302 0.000 1.385 186 I CB -0.244 37.886 38.000 0.217 0.000 1.064 186 I HN 0.158 nan 8.210 nan 0.000 0.414 187 D N 1.165 121.753 120.400 0.313 0.000 2.084 187 D HA -0.161 4.477 4.640 -0.002 0.000 0.194 187 D C 2.279 178.725 176.300 0.244 0.000 0.990 187 D CA 1.722 55.925 54.000 0.339 0.000 0.826 187 D CB -0.273 40.702 40.800 0.291 0.000 0.971 187 D HN 0.321 nan 8.370 nan 0.000 0.453 188 A N 0.955 123.862 122.820 0.144 0.000 1.877 188 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 188 A C 1.871 179.627 177.584 0.286 0.000 1.186 188 A CA 1.909 54.044 52.037 0.163 0.000 0.620 188 A CB -0.531 18.476 19.000 0.012 0.000 0.822 188 A HN 0.045 nan 8.150 nan 0.000 0.443 189 D N -1.419 119.095 120.400 0.189 0.000 2.219 189 D HA -0.041 4.597 4.640 -0.002 0.000 0.205 189 D C 1.449 177.730 176.300 -0.030 0.000 0.970 189 D CA 0.844 54.879 54.000 0.059 0.000 0.851 189 D CB -0.283 40.520 40.800 0.004 0.000 0.943 189 D HN 0.478 nan 8.370 nan 0.000 0.488 190 F N 0.018 120.004 119.950 0.060 0.000 2.293 190 F HA -0.031 4.495 4.527 -0.002 0.000 0.297 190 F C 2.296 178.051 175.800 -0.075 0.000 1.089 190 F CA 0.554 58.556 58.000 0.002 0.000 1.377 190 F CB -0.026 38.992 39.000 0.029 0.000 1.051 190 F HN -0.096 nan 8.300 nan 0.000 0.511 191 M N -0.816 118.849 119.600 0.108 0.000 2.156 191 M HA -0.119 4.359 4.480 -0.002 0.000 0.264 191 M C 2.322 178.563 176.300 -0.098 0.000 1.067 191 M CA 1.210 56.526 55.300 0.026 0.000 1.131 191 M CB -1.308 31.370 32.600 0.131 0.000 1.368 191 M HN 0.233 nan 8.290 nan 0.000 0.416 192 L N 1.043 122.173 121.223 -0.156 0.000 2.017 192 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 192 L C 2.236 178.967 176.870 -0.231 0.000 1.073 192 L CA 1.977 56.629 54.840 -0.313 0.000 0.745 192 L CB -0.676 41.196 42.059 -0.312 0.000 0.894 192 L HN 0.189 nan 8.230 nan 0.000 0.432 193 K N -1.029 119.241 120.400 -0.215 0.000 2.103 193 K HA -0.147 4.171 4.320 -0.002 0.000 0.207 193 K C 1.935 178.380 176.600 -0.258 0.000 1.048 193 K CA 1.585 57.730 56.287 -0.236 0.000 0.930 193 K CB -0.351 31.966 32.500 -0.306 0.000 0.716 193 K HN 0.300 nan 8.250 nan 0.000 0.444 194 V N 1.688 121.442 119.914 -0.265 0.000 2.358 194 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 194 V C 1.973 177.871 176.094 -0.327 0.000 1.047 194 V CA 1.694 63.750 62.300 -0.406 0.000 1.035 194 V CB -0.391 31.235 31.823 -0.328 0.000 0.658 194 V HN 0.328 nan 8.190 nan 0.000 0.452 195 E N 0.054 120.122 120.200 -0.220 0.000 2.118 195 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 195 E C 2.207 178.723 176.600 -0.141 0.000 0.992 195 E CA 1.348 57.649 56.400 -0.165 0.000 0.804 195 E CB -0.175 29.426 29.700 -0.166 0.000 0.741 195 E HN 0.523 nan 8.360 nan 0.000 0.458 196 L N 0.355 121.485 121.223 -0.154 0.000 2.023 196 L HA -0.095 4.244 4.340 -0.002 0.000 0.205 196 L C 2.674 179.501 176.870 -0.071 0.000 1.073 196 L CA 0.877 55.650 54.840 -0.111 0.000 0.745 196 L CB -0.570 41.412 42.059 -0.129 0.000 0.900 196 L HN 0.109 nan 8.230 nan 0.000 0.435 197 A N 0.683 123.428 122.820 -0.125 0.000 1.892 197 A HA -0.260 4.058 4.320 -0.002 0.000 0.218 197 A C 2.452 180.031 177.584 -0.008 0.000 1.188 197 A CA 2.701 54.698 52.037 -0.067 0.000 0.631 197 A CB -1.181 17.697 19.000 -0.203 0.000 0.822 197 A HN 0.559 nan 8.150 nan 0.000 0.447 198 T N -3.374 111.119 114.554 -0.101 0.000 2.746 198 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 198 T C 1.833 176.536 174.700 0.004 0.000 1.039 198 T CA 2.042 64.147 62.100 0.008 0.000 1.142 198 T CB -1.056 67.799 68.868 -0.021 0.000 0.866 198 T HN 0.326 nan 8.240 nan 0.000 0.444 199 T N 0.897 115.445 114.554 -0.009 0.000 2.674 199 T HA -0.146 4.202 4.350 -0.002 0.000 0.265 199 T C 1.817 176.540 174.700 0.038 0.000 1.039 199 T CA 1.827 63.929 62.100 0.004 0.000 1.150 199 T CB -0.617 68.248 68.868 -0.005 0.000 0.864 199 T HN 0.657 nan 8.240 nan 0.000 0.427 200 H N 0.498 119.542 119.070 -0.043 0.000 2.421 200 H HA 0.052 4.606 4.556 -0.003 0.000 0.298 200 H C 1.919 177.228 175.328 -0.032 0.000 1.087 200 H CA 0.876 56.903 56.048 -0.034 0.000 1.330 200 H CB -0.467 29.275 29.762 -0.033 0.000 1.388 200 H HN 0.159 nan 8.280 nan 0.000 0.526 201 L N -0.307 120.850 121.223 -0.110 0.000 2.056 201 L HA -0.074 4.264 4.340 -0.002 0.000 0.207 201 L C 2.260 179.014 176.870 -0.193 0.000 1.078 201 L CA 1.679 56.419 54.840 -0.166 0.000 0.749 201 L CB -0.986 41.056 42.059 -0.029 0.000 0.901 201 L HN 0.184 nan 8.230 nan 0.000 0.433 202 S N -0.991 114.636 115.700 -0.122 0.000 2.370 202 S HA -0.200 4.269 4.470 -0.002 0.000 0.226 202 S C 1.817 176.350 174.600 -0.112 0.000 1.033 202 S CA 1.768 59.904 58.200 -0.108 0.000 1.011 202 S CB -0.581 62.585 63.200 -0.057 0.000 0.852 202 S HN 0.576 nan 8.310 nan 0.000 0.457 203 T N 1.907 116.394 114.554 -0.110 0.000 2.684 203 T HA -0.100 4.248 4.350 -0.002 0.000 0.267 203 T C 1.843 176.469 174.700 -0.124 0.000 1.036 203 T CA 1.550 63.597 62.100 -0.089 0.000 1.148 203 T CB -0.306 68.529 68.868 -0.056 0.000 0.863 203 T HN 0.193 nan 8.240 nan 0.000 0.436 204 M N 0.980 120.448 119.600 -0.220 0.000 2.099 204 M HA 0.007 4.486 4.480 -0.002 0.000 0.262 204 M C 2.184 178.380 176.300 -0.173 0.000 1.067 204 M CA 1.236 56.411 55.300 -0.208 0.000 1.124 204 M CB -0.762 31.658 32.600 -0.299 0.000 1.353 204 M HN 0.062 nan 8.290 nan 0.000 0.410 205 V N 0.119 119.887 119.914 -0.242 0.000 2.343 205 V HA -0.283 3.835 4.120 -0.002 0.000 0.247 205 V C 2.419 178.460 176.094 -0.087 0.000 1.051 205 V CA 1.910 64.038 62.300 -0.287 0.000 1.036 205 V CB -0.742 30.819 31.823 -0.437 0.000 0.654 205 V HN 0.451 nan 8.190 nan 0.000 0.451 206 R N 0.031 120.495 120.500 -0.061 0.000 2.081 206 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 206 R C 2.425 178.747 176.300 0.036 0.000 1.131 206 R CA 1.490 57.592 56.100 0.003 0.000 0.960 206 R CB -0.575 29.722 30.300 -0.005 0.000 0.856 206 R HN 0.539 nan 8.270 nan 0.000 0.436 207 A N 0.549 123.379 122.820 0.015 0.000 1.930 207 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 207 A C 2.297 179.929 177.584 0.081 0.000 1.175 207 A CA 1.165 53.225 52.037 0.039 0.000 0.627 207 A CB -0.309 18.700 19.000 0.015 0.000 0.815 207 A HN 0.115 nan 8.150 nan 0.000 0.443 208 V N 0.059 120.028 119.914 0.091 0.000 2.453 208 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 208 V C 2.366 178.614 176.094 0.257 0.000 1.048 208 V CA 1.747 64.157 62.300 0.183 0.000 1.049 208 V CB -0.642 31.320 31.823 0.232 0.000 0.672 208 V HN 0.563 nan 8.190 nan 0.000 0.457 209 I N 0.755 121.467 120.570 0.237 0.000 2.163 209 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 209 I C 2.454 178.707 176.117 0.227 0.000 1.085 209 I CA 2.233 63.678 61.300 0.241 0.000 1.347 209 I CB -0.479 37.633 38.000 0.188 0.000 1.044 209 I HN 0.417 nan 8.210 nan 0.000 0.408 210 N N 1.056 119.857 118.700 0.168 0.000 2.058 210 N HA -0.180 4.559 4.740 -0.002 0.000 0.191 210 N C 1.859 177.463 175.510 0.157 0.000 1.037 210 N CA 1.845 54.981 53.050 0.144 0.000 0.848 210 N CB -0.199 38.348 38.487 0.099 0.000 1.021 210 N HN 0.308 nan 8.380 nan 0.000 0.422 211 A N -0.514 122.399 122.820 0.154 0.000 1.892 211 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 211 A C 2.279 179.973 177.584 0.184 0.000 1.188 211 A CA 1.765 53.889 52.037 0.145 0.000 0.631 211 A CB -1.438 17.646 19.000 0.140 0.000 0.822 211 A HN 0.642 nan 8.150 nan 0.000 0.447 212 Y N 0.262 120.645 120.300 0.139 0.000 2.163 212 Y HA -0.091 4.458 4.550 -0.002 0.000 0.288 212 Y C 2.022 178.058 175.900 0.228 0.000 1.136 212 Y CA 1.820 60.019 58.100 0.164 0.000 1.147 212 Y CB -0.220 38.327 38.460 0.146 0.000 0.987 212 Y HN 0.205 nan 8.280 nan 0.000 0.509 213 L N -0.274 121.170 121.223 0.367 0.000 2.131 213 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 213 L C 2.153 179.185 176.870 0.270 0.000 1.092 213 L CA 1.064 56.103 54.840 0.331 0.000 0.759 213 L CB -0.493 41.743 42.059 0.295 0.000 0.903 213 L HN 0.319 nan 8.230 nan 0.000 0.435 214 L N -0.623 120.692 121.223 0.153 0.000 2.418 214 L HA -0.036 4.302 4.340 -0.002 0.000 0.218 214 L C 1.474 178.333 176.870 -0.019 0.000 1.125 214 L CA 0.541 55.424 54.840 0.073 0.000 0.835 214 L CB -0.147 41.945 42.059 0.054 0.000 0.953 214 L HN 0.354 nan 8.230 nan 0.000 0.454 215 N N -1.166 117.505 118.700 -0.048 0.000 2.159 215 N HA -0.030 4.709 4.740 -0.002 0.000 0.217 215 N C 1.468 176.827 175.510 -0.251 0.000 1.223 215 N CA -0.002 52.963 53.050 -0.142 0.000 0.896 215 N CB 0.369 38.809 38.487 -0.077 0.000 1.064 215 N HN 0.458 nan 8.380 nan 0.000 0.518 216 W N 2.227 123.298 121.300 -0.381 0.000 2.350 216 W HA -0.039 4.620 4.660 -0.002 0.000 0.289 216 W C 1.025 177.378 176.519 -0.276 0.000 1.215 216 W CA 0.465 57.495 57.345 -0.525 0.000 1.236 216 W CB -0.641 28.410 29.460 -0.681 0.000 1.130 216 W HN -0.077 nan 8.180 nan 0.000 0.541 217 K N 0.802 120.575 120.400 -1.045 0.000 2.026 217 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 217 K C 2.186 178.541 176.600 -0.408 0.000 1.048 217 K CA 1.602 57.344 56.287 -0.909 0.000 0.929 217 K CB -0.233 31.663 32.500 -1.006 0.000 0.713 217 K HN -0.150 nan 8.250 nan 0.000 0.439 218 K N 1.040 121.246 120.400 -0.324 0.000 2.283 218 K HA -0.042 4.276 4.320 -0.002 0.000 0.202 218 K C 2.047 178.563 176.600 -0.139 0.000 1.048 218 K CA 0.868 57.038 56.287 -0.195 0.000 0.948 218 K CB -0.168 32.234 32.500 -0.163 0.000 0.742 218 K HN 0.201 nan 8.250 nan 0.000 0.458 219 L N 0.366 121.511 121.223 -0.130 0.000 2.056 219 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 219 L C 2.118 178.976 176.870 -0.020 0.000 1.078 219 L CA 0.796 55.598 54.840 -0.063 0.000 0.749 219 L CB -0.330 41.702 42.059 -0.045 0.000 0.901 219 L HN 0.058 nan 8.230 nan 0.000 0.433 220 I N -1.099 119.467 120.570 -0.006 0.000 2.339 220 I HA -0.062 4.107 4.170 -0.002 0.000 0.245 220 I C 0.870 176.983 176.117 -0.007 0.000 1.096 220 I CA 1.039 62.363 61.300 0.040 0.000 1.408 220 I CB -0.496 37.581 38.000 0.129 0.000 1.092 220 I HN 0.288 nan 8.210 nan 0.000 0.423 221 Q N 1.776 121.542 119.800 -0.056 0.000 2.700 221 Q HA 0.265 4.604 4.340 -0.002 0.000 0.249 221 Q C -1.845 174.103 176.000 -0.086 0.000 1.033 221 Q CA -1.610 54.154 55.803 -0.064 0.000 0.804 221 Q CB 1.357 30.053 28.738 -0.071 0.000 1.164 221 Q HN 0.232 nan 8.270 nan 0.000 0.500 222 P HA -0.098 nan 4.420 nan 0.000 0.223 222 P C -0.085 177.170 177.300 -0.075 0.000 1.151 222 P CA 0.868 63.917 63.100 -0.085 0.000 0.787 222 P CB 0.604 32.253 31.700 -0.085 0.000 0.788 223 R N -0.463 120.000 120.500 -0.062 0.000 2.561 223 R HA 0.459 4.798 4.340 -0.002 0.000 0.297 223 R C -0.467 175.803 176.300 -0.049 0.000 0.969 223 R CA -0.369 55.699 56.100 -0.053 0.000 0.879 223 R CB 1.606 31.880 30.300 -0.043 0.000 1.178 223 R HN -0.118 nan 8.270 nan 0.000 0.445 224 T N -0.682 113.844 114.554 -0.047 0.000 3.053 224 T HA 0.372 4.721 4.350 -0.002 0.000 0.363 224 T C 0.394 175.078 174.700 -0.027 0.000 1.239 224 T CA -0.859 61.217 62.100 -0.039 0.000 1.071 224 T CB 1.319 70.159 68.868 -0.046 0.000 1.089 224 T HN 0.714 nan 8.240 nan 0.000 0.527 225 G N 0.799 109.585 108.800 -0.024 0.000 4.662 225 G HA2 0.477 4.436 3.960 -0.002 0.000 0.328 225 G HA3 0.477 4.436 3.960 -0.002 0.000 0.328 225 G C -0.457 174.429 174.900 -0.022 0.000 1.451 225 G CA -0.594 44.493 45.100 -0.021 0.000 1.154 225 G HN 0.649 nan 8.290 nan 0.000 0.547 226 S N 1.051 116.740 115.700 -0.018 0.000 2.779 226 S HA 0.456 4.924 4.470 -0.002 0.000 0.293 226 S C -0.771 173.821 174.600 -0.013 0.000 1.150 226 S CA -0.831 57.347 58.200 -0.037 0.000 1.057 226 S CB 0.979 64.145 63.200 -0.057 0.000 1.021 226 S HN 0.601 nan 8.310 nan 0.000 0.485 227 D N 2.060 122.448 120.400 -0.020 0.000 2.387 227 D HA 0.295 4.934 4.640 -0.002 0.000 0.255 227 D C 0.425 176.712 176.300 -0.021 0.000 1.081 227 D CA -0.435 53.591 54.000 0.044 0.000 0.994 227 D CB 0.299 41.119 40.800 0.034 0.000 1.127 227 D HN 0.645 nan 8.370 nan 0.000 0.513 228 H N -0.260 118.803 119.070 -0.012 0.000 2.542 228 H HA 0.180 4.735 4.556 -0.002 0.000 0.283 228 H C 1.026 176.349 175.328 -0.009 0.000 1.059 228 H CA -0.096 55.947 56.048 -0.010 0.000 1.162 228 H CB 0.400 30.156 29.762 -0.010 0.000 1.539 228 H HN 0.277 nan 8.280 nan 0.000 0.543 229 M N 0.520 120.167 119.600 0.078 0.000 2.132 229 M HA -0.041 4.437 4.480 -0.002 0.000 0.263 229 M C 0.753 177.066 176.300 0.021 0.000 1.065 229 M CA 1.025 56.350 55.300 0.041 0.000 1.122 229 M CB 0.195 32.810 32.600 0.025 0.000 1.365 229 M HN -0.078 nan 8.290 nan 0.000 0.411 230 V N 0.631 120.548 119.914 0.005 0.000 2.612 230 V HA 0.400 4.519 4.120 -0.002 0.000 0.301 230 V C 0.180 176.267 176.094 -0.011 0.000 1.046 230 V CA -0.452 61.845 62.300 -0.005 0.000 0.946 230 V CB 1.667 33.483 31.823 -0.013 0.000 1.003 230 V HN 0.477 nan 8.190 nan 0.000 0.459 231 S N 0.000 115.695 115.700 -0.008 0.000 2.498 231 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 231 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 231 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517