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 3jtl_1_P DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR THLDVLYR 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 0.000 176.603 176.600 0.006 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 R N 1.596 122.099 120.500 0.004 0.000 2.062 5 R HA 0.104 4.441 4.340 -0.005 0.000 0.226 5 R C 1.688 177.992 176.300 0.007 0.000 1.125 5 R CA 1.506 57.610 56.100 0.006 0.000 0.966 5 R CB -0.239 30.063 30.300 0.004 0.000 0.861 5 R HN 0.680 nan 8.270 nan 0.000 0.433 6 A N 1.321 124.143 122.820 0.004 0.000 1.933 6 A HA -0.127 4.190 4.320 -0.005 0.000 0.218 6 A C 2.329 179.918 177.584 0.008 0.000 1.175 6 A CA 1.731 53.771 52.037 0.004 0.000 0.628 6 A CB -0.638 18.361 19.000 -0.002 0.000 0.814 6 A HN 0.400 nan 8.150 nan 0.000 0.444 7 A N -0.441 122.384 122.820 0.008 0.000 1.933 7 A HA -0.005 4.312 4.320 -0.005 0.000 0.218 7 A C 2.166 179.760 177.584 0.016 0.000 1.175 7 A CA 1.420 53.464 52.037 0.011 0.000 0.628 7 A CB -0.509 18.497 19.000 0.009 0.000 0.814 7 A HN 0.471 nan 8.150 nan 0.000 0.444 8 L N -0.520 120.712 121.223 0.016 0.000 2.027 8 L HA -0.163 4.174 4.340 -0.005 0.000 0.206 8 L C 2.499 179.384 176.870 0.025 0.000 1.074 8 L CA 1.281 56.133 54.840 0.020 0.000 0.745 8 L CB -0.431 41.638 42.059 0.017 0.000 0.898 8 L HN 0.385 nan 8.230 nan 0.000 0.433 9 I N -0.655 119.929 120.570 0.023 0.000 2.163 9 I HA -0.343 3.824 4.170 -0.005 0.000 0.243 9 I C 2.654 178.791 176.117 0.033 0.000 1.085 9 I CA 1.234 62.550 61.300 0.027 0.000 1.347 9 I CB -0.270 37.744 38.000 0.022 0.000 1.044 9 I HN 0.338 nan 8.210 nan 0.000 0.408 10 Q N 1.334 121.151 119.800 0.027 0.000 2.084 10 Q HA -0.201 4.136 4.340 -0.005 0.000 0.202 10 Q C 1.888 177.909 176.000 0.035 0.000 0.978 10 Q CA 1.808 57.629 55.803 0.029 0.000 0.844 10 Q CB -0.207 28.543 28.738 0.021 0.000 0.898 10 Q HN 0.405 nan 8.270 nan 0.000 0.426 11 N N -0.235 118.486 118.700 0.034 0.000 2.120 11 N HA -0.136 4.601 4.740 -0.005 0.000 0.188 11 N C 1.649 177.196 175.510 0.063 0.000 1.024 11 N CA 1.004 54.078 53.050 0.040 0.000 0.852 11 N CB -0.353 38.154 38.487 0.034 0.000 1.003 11 N HN 0.280 nan 8.380 nan 0.000 0.424 12 L N 0.905 122.168 121.223 0.068 0.000 2.012 12 L HA -0.142 4.195 4.340 -0.005 0.000 0.210 12 L C 2.310 179.255 176.870 0.125 0.000 1.073 12 L CA 1.300 56.197 54.840 0.096 0.000 0.748 12 L CB -0.085 42.011 42.059 0.063 0.000 0.891 12 L HN 0.205 nan 8.230 nan 0.000 0.431 13 R N -0.742 119.812 120.500 0.089 0.000 2.127 13 R HA -0.078 4.259 4.340 -0.005 0.000 0.217 13 R C 1.662 178.016 176.300 0.089 0.000 1.074 13 R CA 0.907 57.063 56.100 0.094 0.000 0.991 13 R CB -0.292 30.048 30.300 0.067 0.000 0.895 13 R HN 0.366 nan 8.270 nan 0.000 0.450 14 D N 0.775 121.212 120.400 0.063 0.000 2.144 14 D HA -0.106 4.531 4.640 -0.005 0.000 0.199 14 D C 1.893 178.205 176.300 0.019 0.000 0.984 14 D CA 1.710 55.732 54.000 0.037 0.000 0.834 14 D CB -0.079 40.735 40.800 0.024 0.000 0.955 14 D HN 0.192 nan 8.370 nan 0.000 0.465 15 S N -1.268 114.453 115.700 0.036 0.000 2.489 15 S HA -0.078 4.389 4.470 -0.005 0.000 0.228 15 S C 0.444 174.922 174.600 -0.202 0.000 0.995 15 S CA 0.140 58.307 58.200 -0.054 0.000 0.934 15 S CB -0.193 63.008 63.200 0.002 0.000 0.771 15 S HN 0.194 nan 8.310 nan 0.000 0.522 16 Y N 2.700 123.006 120.300 0.009 0.000 2.705 16 Y HA 0.381 4.928 4.550 -0.005 0.000 0.355 16 Y C 0.684 176.595 175.900 0.018 0.000 1.039 16 Y CA -0.865 57.239 58.100 0.008 0.000 1.233 16 Y CB 0.768 39.232 38.460 0.008 0.000 1.103 16 Y HN 0.263 nan 8.280 nan 0.000 0.624 17 T N -3.322 111.286 114.554 0.091 0.000 2.852 17 T HA 0.141 4.488 4.350 -0.005 0.000 0.281 17 T C 1.167 175.925 174.700 0.098 0.000 0.993 17 T CA -0.529 61.620 62.100 0.082 0.000 0.933 17 T CB 1.296 70.187 68.868 0.039 0.000 1.187 17 T HN 0.436 nan 8.240 nan 0.000 0.559 18 E N 0.049 120.307 120.200 0.097 0.000 2.268 18 E HA -0.093 4.254 4.350 -0.005 0.000 0.195 18 E C 1.835 178.487 176.600 0.087 0.000 0.995 18 E CA 1.315 57.789 56.400 0.123 0.000 0.836 18 E CB -0.613 29.159 29.700 0.119 0.000 0.763 18 E HN 0.845 nan 8.360 nan 0.000 0.491 19 T N -0.749 113.831 114.554 0.044 0.000 3.023 19 T HA 0.003 4.350 4.350 -0.005 0.000 0.266 19 T C 2.045 176.763 174.700 0.032 0.000 1.093 19 T CA 0.820 62.953 62.100 0.054 0.000 1.129 19 T CB -0.017 68.863 68.868 0.020 0.000 0.899 19 T HN -0.002 nan 8.240 nan 0.000 0.491 20 S N 2.437 118.142 115.700 0.009 0.000 2.368 20 S HA -0.127 4.340 4.470 -0.005 0.000 0.225 20 S C 2.515 177.078 174.600 -0.062 0.000 1.030 20 S CA 1.498 59.680 58.200 -0.030 0.000 0.999 20 S CB -0.414 62.785 63.200 -0.001 0.000 0.844 20 S HN 0.786 nan 8.310 nan 0.000 0.459 21 S N 0.904 116.590 115.700 -0.023 0.000 2.425 21 S HA 0.092 4.560 4.470 -0.005 0.000 0.225 21 S C 1.585 176.002 174.600 -0.305 0.000 1.024 21 S CA 0.182 58.290 58.200 -0.154 0.000 0.951 21 S CB -0.606 62.589 63.200 -0.009 0.000 0.796 21 S HN 0.422 nan 8.310 nan 0.000 0.498 22 F N 3.356 123.158 119.950 -0.247 0.000 2.186 22 F HA 0.200 4.724 4.527 -0.005 0.000 0.299 22 F C 2.459 178.089 175.800 -0.284 0.000 1.090 22 F CA 0.309 58.147 58.000 -0.270 0.000 1.307 22 F CB -0.966 37.927 39.000 -0.178 0.000 1.019 22 F HN 0.259 nan 8.300 nan 0.000 0.489 23 A N 0.148 122.789 122.820 -0.299 0.000 1.892 23 A HA -0.217 4.100 4.320 -0.005 0.000 0.218 23 A C 2.358 179.669 177.584 -0.454 0.000 1.188 23 A CA 2.521 54.347 52.037 -0.350 0.000 0.631 23 A CB -1.488 17.396 19.000 -0.193 0.000 0.822 23 A HN 0.261 nan 8.150 nan 0.000 0.447 24 V N 0.468 120.084 119.914 -0.496 0.000 2.287 24 V HA -0.263 3.854 4.120 -0.005 0.000 0.248 24 V C 2.409 177.967 176.094 -0.893 0.000 1.053 24 V CA 1.862 63.745 62.300 -0.694 0.000 1.027 24 V CB -0.676 30.659 31.823 -0.813 0.000 0.646 24 V HN 0.543 nan 8.190 nan 0.000 0.447 25 I N -0.041 120.033 120.570 -0.827 0.000 2.394 25 I HA -0.159 4.008 4.170 -0.005 0.000 0.251 25 I C 2.491 178.351 176.117 -0.429 0.000 1.136 25 I CA 1.414 62.336 61.300 -0.630 0.000 1.425 25 I CB -0.996 36.672 38.000 -0.554 0.000 1.079 25 I HN 0.504 nan 8.210 nan 0.000 0.425 26 E N 0.489 120.335 120.200 -0.591 0.000 2.106 26 E HA -0.257 4.090 4.350 -0.005 0.000 0.192 26 E C 1.975 178.448 176.600 -0.212 0.000 0.984 26 E CA 1.030 57.169 56.400 -0.434 0.000 0.806 26 E CB -0.008 29.374 29.700 -0.530 0.000 0.750 26 E HN 0.332 nan 8.360 nan 0.000 0.458 27 E N 0.557 120.635 120.200 -0.204 0.000 2.072 27 E HA -0.181 4.166 4.350 -0.005 0.000 0.191 27 E C 1.541 178.218 176.600 0.128 0.000 0.985 27 E CA 1.169 57.539 56.400 -0.051 0.000 0.801 27 E CB -0.252 29.410 29.700 -0.063 0.000 0.750 27 E HN 0.256 nan 8.360 nan 0.000 0.452 28 W N 0.608 121.824 121.300 -0.140 0.000 2.363 28 W HA 0.108 4.765 4.660 -0.005 0.000 0.296 28 W C 2.407 178.876 176.519 -0.084 0.000 1.212 28 W CA 1.226 58.507 57.345 -0.106 0.000 1.260 28 W CB -1.189 28.203 29.460 -0.112 0.000 1.131 28 W HN 0.264 nan 8.180 nan 0.000 0.530 29 A N -0.501 122.397 122.820 0.129 0.000 2.014 29 A HA 0.209 4.526 4.320 -0.005 0.000 0.218 29 A C 2.047 179.649 177.584 0.030 0.000 1.163 29 A CA 2.070 54.144 52.037 0.061 0.000 0.652 29 A CB -0.691 18.325 19.000 0.026 0.000 0.808 29 A HN 0.096 nan 8.150 nan 0.000 0.449 30 A N -0.927 121.904 122.820 0.018 0.000 2.179 30 A HA 0.457 4.774 4.320 -0.005 0.000 0.224 30 A C 2.307 179.898 177.584 0.011 0.000 1.759 30 A CA 1.074 53.114 52.037 0.005 0.000 0.688 30 A CB -1.323 17.668 19.000 -0.015 0.000 1.342 30 A HN 0.588 nan 8.150 nan 0.000 0.543 31 G N -0.823 107.985 108.800 0.014 0.000 2.433 31 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.216 31 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.216 31 G C 1.522 176.431 174.900 0.014 0.000 1.186 31 G CA 1.874 46.982 45.100 0.013 0.000 0.779 31 G HN 0.440 nan 8.290 nan 0.000 0.543 32 T N 1.395 115.968 114.554 0.033 0.000 2.708 32 T HA -0.036 4.311 4.350 -0.005 0.000 0.266 32 T C 2.416 177.085 174.700 -0.051 0.000 1.037 32 T CA 0.903 62.992 62.100 -0.018 0.000 1.146 32 T CB -0.249 68.579 68.868 -0.066 0.000 0.865 32 T HN 0.108 nan 8.240 nan 0.000 0.435 33 L N 0.576 121.777 121.223 -0.037 0.000 2.191 33 L HA -0.096 4.241 4.340 -0.005 0.000 0.212 33 L C 2.837 179.694 176.870 -0.023 0.000 1.103 33 L CA 1.169 55.984 54.840 -0.041 0.000 0.769 33 L CB -0.362 41.684 42.059 -0.022 0.000 0.908 33 L HN 0.319 nan 8.230 nan 0.000 0.438 34 Q N -0.344 119.449 119.800 -0.012 0.000 2.123 34 Q HA -0.223 4.114 4.340 -0.005 0.000 0.196 34 Q C 2.066 178.063 176.000 -0.004 0.000 0.958 34 Q CA 1.162 56.962 55.803 -0.005 0.000 0.841 34 Q CB 0.213 28.950 28.738 -0.001 0.000 0.915 34 Q HN 0.278 nan 8.270 nan 0.000 0.455 35 E N 0.800 120.997 120.200 -0.006 0.000 2.110 35 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 35 E C 1.611 178.214 176.600 0.006 0.000 0.988 35 E CA 1.260 57.659 56.400 -0.001 0.000 0.804 35 E CB -0.281 29.416 29.700 -0.005 0.000 0.745 35 E HN 0.441 nan 8.360 nan 0.000 0.458 36 I N 0.555 121.121 120.570 -0.006 0.000 2.179 36 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 36 I C 2.626 178.752 176.117 0.015 0.000 1.088 36 I CA 1.705 63.012 61.300 0.011 0.000 1.357 36 I CB -0.341 37.648 38.000 -0.018 0.000 1.051 36 I HN 0.259 nan 8.210 nan 0.000 0.409 37 E N 0.854 121.054 120.200 0.000 0.000 2.153 37 E HA -0.188 4.159 4.350 -0.005 0.000 0.194 37 E C 2.241 178.842 176.600 0.003 0.000 0.988 37 E CA 1.203 57.602 56.400 -0.002 0.000 0.811 37 E CB -0.149 29.549 29.700 -0.004 0.000 0.746 37 E HN 0.546 nan 8.360 nan 0.000 0.466 38 G N 1.267 110.072 108.800 0.007 0.000 2.421 38 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.216 38 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.216 38 G C 1.579 176.487 174.900 0.014 0.000 1.171 38 G CA 0.739 45.845 45.100 0.010 0.000 0.775 38 G HN 0.224 nan 8.290 nan 0.000 0.543 39 I N 1.510 122.096 120.570 0.027 0.000 2.208 39 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 39 I C 3.296 179.417 176.117 0.007 0.000 1.097 39 I CA 1.040 62.362 61.300 0.038 0.000 1.363 39 I CB -0.194 37.864 38.000 0.096 0.000 1.051 39 I HN 0.249 nan 8.210 nan 0.000 0.413 40 A N 0.746 123.564 122.820 -0.003 0.000 1.908 40 A HA -0.247 4.070 4.320 -0.005 0.000 0.218 40 A C 2.287 179.856 177.584 -0.025 0.000 1.181 40 A CA 1.860 53.879 52.037 -0.029 0.000 0.627 40 A CB -0.421 18.564 19.000 -0.026 0.000 0.818 40 A HN 0.360 nan 8.150 nan 0.000 0.445 41 K N -0.421 119.973 120.400 -0.010 0.000 2.116 41 K HA 0.147 4.464 4.320 -0.005 0.000 0.203 41 K C 2.294 178.895 176.600 0.001 0.000 1.052 41 K CA 0.870 57.155 56.287 -0.004 0.000 0.952 41 K CB -0.277 32.223 32.500 0.000 0.000 0.729 41 K HN 0.405 nan 8.250 nan 0.000 0.446 42 A N 1.636 124.458 122.820 0.004 0.000 1.908 42 A HA -0.156 4.161 4.320 -0.005 0.000 0.218 42 A C 2.387 179.975 177.584 0.006 0.000 1.181 42 A CA 2.003 54.045 52.037 0.008 0.000 0.627 42 A CB -0.809 18.198 19.000 0.011 0.000 0.818 42 A HN 0.322 nan 8.150 nan 0.000 0.445 43 A N -0.402 122.413 122.820 -0.009 0.000 1.930 43 A HA 0.229 4.546 4.320 -0.005 0.000 0.217 43 A C 2.460 180.048 177.584 0.007 0.000 1.175 43 A CA 1.896 53.923 52.037 -0.017 0.000 0.627 43 A CB -0.874 18.088 19.000 -0.064 0.000 0.815 43 A HN 1.032 nan 8.150 nan 0.000 0.443 44 A N -0.722 122.095 122.820 -0.004 0.000 1.969 44 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 44 A C 2.031 179.654 177.584 0.065 0.000 1.169 44 A CA 1.521 53.566 52.037 0.014 0.000 0.635 44 A CB -0.399 18.594 19.000 -0.012 0.000 0.810 44 A HN 0.574 nan 8.150 nan 0.000 0.445 45 E N -0.057 120.168 120.200 0.041 0.000 2.072 45 E HA -0.123 4.224 4.350 -0.005 0.000 0.191 45 E C 2.200 178.831 176.600 0.051 0.000 0.985 45 E CA 0.982 57.407 56.400 0.041 0.000 0.801 45 E CB -0.166 29.549 29.700 0.025 0.000 0.750 45 E HN 0.530 nan 8.360 nan 0.000 0.452 46 A N 0.677 123.529 122.820 0.053 0.000 2.015 46 A HA -0.194 4.123 4.320 -0.005 0.000 0.219 46 A C 2.036 179.667 177.584 0.079 0.000 1.163 46 A CA 1.341 53.410 52.037 0.054 0.000 0.646 46 A CB -0.767 18.256 19.000 0.039 0.000 0.806 46 A HN 0.406 nan 8.150 nan 0.000 0.448 47 H N -0.258 118.811 119.070 -0.001 0.000 2.387 47 H HA -0.115 4.438 4.556 -0.005 0.000 0.299 47 H C 2.261 177.592 175.328 0.006 0.000 1.090 47 H CA 1.600 57.647 56.048 -0.001 0.000 1.332 47 H CB -0.196 29.557 29.762 -0.016 0.000 1.386 47 H HN 0.448 nan 8.280 nan 0.000 0.516 48 G N 0.351 109.180 108.800 0.049 0.000 2.421 48 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.216 48 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.216 48 G C 1.940 176.825 174.900 -0.026 0.000 1.171 48 G CA 0.912 46.014 45.100 0.002 0.000 0.775 48 G HN 0.323 nan 8.290 nan 0.000 0.543 49 V N 1.189 121.102 119.914 -0.000 0.000 2.282 49 V HA -0.225 3.892 4.120 -0.005 0.000 0.249 49 V C 2.810 178.910 176.094 0.009 0.000 1.057 49 V CA 1.948 64.255 62.300 0.011 0.000 1.032 49 V CB -0.364 31.475 31.823 0.028 0.000 0.645 49 V HN 0.417 nan 8.190 nan 0.000 0.447 50 I N -0.648 119.913 120.570 -0.014 0.000 2.353 50 I HA -0.185 3.982 4.170 -0.005 0.000 0.248 50 I C 2.670 178.732 176.117 -0.091 0.000 1.119 50 I CA 1.353 62.650 61.300 -0.005 0.000 1.417 50 I CB -0.445 37.536 38.000 -0.031 0.000 1.078 50 I HN 0.217 nan 8.210 nan 0.000 0.421 51 R N 1.264 121.650 120.500 -0.190 0.000 2.127 51 R HA -0.183 4.154 4.340 -0.005 0.000 0.238 51 R C 1.661 177.916 176.300 -0.074 0.000 1.134 51 R CA 1.732 57.725 56.100 -0.178 0.000 0.975 51 R CB -0.128 30.044 30.300 -0.213 0.000 0.865 51 R HN 0.344 nan 8.270 nan 0.000 0.447 52 N N 0.025 118.703 118.700 -0.036 0.000 2.416 52 N HA -0.009 4.728 4.740 -0.005 0.000 0.177 52 N C -0.135 175.393 175.510 0.030 0.000 1.036 52 N CA 0.532 53.580 53.050 -0.002 0.000 0.901 52 N CB 0.258 38.747 38.487 0.003 0.000 0.976 52 N HN 0.025 nan 8.380 nan 0.000 0.444 53 S N 0.239 115.981 115.700 0.069 0.000 2.565 53 S HA 0.243 4.710 4.470 -0.005 0.000 0.276 53 S C 0.260 174.964 174.600 0.173 0.000 1.326 53 S CA -0.274 58.010 58.200 0.140 0.000 1.045 53 S CB 1.060 64.417 63.200 0.263 0.000 0.918 53 S HN 0.092 nan 8.310 nan 0.000 0.505 54 T N 3.231 117.875 114.554 0.150 0.000 2.837 54 T HA 0.378 4.725 4.350 -0.005 0.000 0.285 54 T C -0.902 173.945 174.700 0.244 0.000 0.984 54 T CA -0.141 62.055 62.100 0.161 0.000 1.049 54 T CB 0.197 69.114 68.868 0.081 0.000 0.947 54 T HN 0.401 nan 8.240 nan 0.000 0.472 55 Y N 1.109 121.408 120.300 -0.002 0.000 2.360 55 Y HA 0.642 5.189 4.550 -0.005 0.000 0.337 55 Y C 0.702 176.602 175.900 0.000 0.000 1.039 55 Y CA -0.697 57.403 58.100 0.001 0.000 1.109 55 Y CB 1.832 40.295 38.460 0.004 0.000 1.201 55 Y HN 0.866 nan 8.280 nan 0.000 0.458 56 G N 2.108 110.932 108.800 0.040 0.000 2.733 56 G HA2 0.318 4.275 3.960 -0.005 0.000 0.288 56 G HA3 0.318 4.275 3.960 -0.005 0.000 0.288 56 G C 0.220 175.116 174.900 -0.007 0.000 1.373 56 G CA -0.896 44.218 45.100 0.023 0.000 0.895 56 G HN 0.605 nan 8.290 nan 0.000 0.479 57 R N -0.373 120.128 120.500 0.001 0.000 2.174 57 R HA -0.243 4.094 4.340 -0.005 0.000 0.253 57 R C 2.821 179.101 176.300 -0.033 0.000 1.165 57 R CA 1.773 57.869 56.100 -0.008 0.000 0.984 57 R CB -0.385 29.912 30.300 -0.005 0.000 0.873 57 R HN 0.589 nan 8.270 nan 0.000 0.456 58 A N 0.764 123.555 122.820 -0.048 0.000 1.940 58 A HA -0.294 4.023 4.320 -0.005 0.000 0.221 58 A C 1.984 179.507 177.584 -0.103 0.000 1.190 58 A CA 1.815 53.811 52.037 -0.069 0.000 0.647 58 A CB -0.418 18.536 19.000 -0.075 0.000 0.821 58 A HN 0.291 nan 8.150 nan 0.000 0.457 59 Q N -1.064 118.640 119.800 -0.160 0.000 2.311 59 Q HA 0.260 4.597 4.340 -0.005 0.000 0.203 59 Q C 1.951 177.887 176.000 -0.106 0.000 0.954 59 Q CA 1.107 56.767 55.803 -0.238 0.000 0.885 59 Q CB -0.411 27.967 28.738 -0.600 0.000 0.963 59 Q HN 0.665 nan 8.270 nan 0.000 0.471 60 A N 0.060 122.852 122.820 -0.047 0.000 2.238 60 A HA -0.020 4.297 4.320 -0.005 0.000 0.208 60 A C 1.135 178.703 177.584 -0.027 0.000 1.177 60 A CA 0.437 52.464 52.037 -0.016 0.000 0.804 60 A CB 0.016 19.018 19.000 0.002 0.000 0.823 60 A HN 0.257 nan 8.150 nan 0.000 0.482 61 E N -0.669 119.509 120.200 -0.037 0.000 2.481 61 E HA 0.118 4.465 4.350 -0.005 0.000 0.198 61 E C -0.278 176.303 176.600 -0.032 0.000 1.027 61 E CA 0.032 56.413 56.400 -0.032 0.000 0.900 61 E CB 0.440 30.121 29.700 -0.031 0.000 0.993 61 E HN 0.071 nan 8.360 nan 0.000 0.482 62 K N 0.693 121.071 120.400 -0.035 0.000 2.565 62 K HA 0.289 4.606 4.320 -0.005 0.000 0.251 62 K C -1.344 175.249 176.600 -0.012 0.000 0.956 62 K CA -0.406 55.865 56.287 -0.026 0.000 0.809 62 K CB 2.071 34.550 32.500 -0.035 0.000 1.267 62 K HN -0.179 nan 8.250 nan 0.000 0.438 63 S N 4.410 120.112 115.700 0.004 0.000 2.448 63 S HA 0.303 4.770 4.470 -0.005 0.000 0.279 63 S C -2.376 172.263 174.600 0.065 0.000 1.195 63 S CA -1.012 57.211 58.200 0.038 0.000 1.051 63 S CB 0.535 63.755 63.200 0.034 0.000 0.948 63 S HN 0.252 nan 8.310 nan 0.000 0.493 64 P HA 0.142 nan 4.420 nan 0.000 0.264 64 P C 0.297 177.639 177.300 0.070 0.000 1.229 64 P CA -0.010 63.138 63.100 0.080 0.000 0.780 64 P CB 0.396 32.167 31.700 0.119 0.000 0.808 65 E N 2.143 122.369 120.200 0.043 0.000 2.347 65 E HA -0.197 4.151 4.350 -0.005 0.000 0.196 65 E C 1.650 178.267 176.600 0.027 0.000 1.008 65 E CA 0.668 57.089 56.400 0.035 0.000 0.852 65 E CB 0.077 29.791 29.700 0.024 0.000 0.783 65 E HN 0.476 nan 8.360 nan 0.000 0.505 66 Q N -0.133 119.683 119.800 0.026 0.000 2.079 66 Q HA -0.146 4.191 4.340 -0.005 0.000 0.200 66 Q C 2.030 178.032 176.000 0.002 0.000 0.974 66 Q CA 1.000 56.813 55.803 0.018 0.000 0.840 66 Q CB 0.136 28.888 28.738 0.023 0.000 0.898 66 Q HN 0.361 nan 8.270 nan 0.000 0.430 67 L N 0.106 121.323 121.223 -0.009 0.000 2.044 67 L HA -0.169 4.168 4.340 -0.005 0.000 0.205 67 L C 2.458 179.257 176.870 -0.119 0.000 1.075 67 L CA 0.744 55.531 54.840 -0.088 0.000 0.747 67 L CB -0.684 41.281 42.059 -0.157 0.000 0.903 67 L HN 0.277 nan 8.230 nan 0.000 0.435 68 L N 0.368 121.563 121.223 -0.047 0.000 2.089 68 L HA -0.201 4.136 4.340 -0.005 0.000 0.213 68 L C 2.612 179.485 176.870 0.005 0.000 1.079 68 L CA 1.624 56.463 54.840 -0.000 0.000 0.758 68 L CB -0.899 41.194 42.059 0.057 0.000 0.891 68 L HN 0.313 nan 8.230 nan 0.000 0.433 69 G N -1.077 107.727 108.800 0.007 0.000 2.434 69 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.214 69 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.214 69 G C 1.566 176.478 174.900 0.020 0.000 1.202 69 G CA 0.831 45.941 45.100 0.017 0.000 0.788 69 G HN 0.176 nan 8.290 nan 0.000 0.539 70 V N 1.140 121.058 119.914 0.006 0.000 2.252 70 V HA -0.213 3.904 4.120 -0.005 0.000 0.249 70 V C 2.986 179.104 176.094 0.040 0.000 1.056 70 V CA 1.898 64.206 62.300 0.013 0.000 1.022 70 V CB -0.609 31.205 31.823 -0.014 0.000 0.641 70 V HN 0.343 nan 8.190 nan 0.000 0.445 71 L N -0.579 120.648 121.223 0.008 0.000 2.042 71 L HA -0.259 4.078 4.340 -0.005 0.000 0.210 71 L C 2.645 179.586 176.870 0.118 0.000 1.076 71 L CA 1.968 56.842 54.840 0.056 0.000 0.749 71 L CB -0.564 41.480 42.059 -0.024 0.000 0.893 71 L HN 0.374 nan 8.230 nan 0.000 0.432 72 Q N 0.286 120.131 119.800 0.077 0.000 2.079 72 Q HA -0.220 4.117 4.340 -0.005 0.000 0.200 72 Q C 2.246 178.293 176.000 0.079 0.000 0.974 72 Q CA 1.516 57.364 55.803 0.075 0.000 0.840 72 Q CB -0.133 28.638 28.738 0.054 0.000 0.898 72 Q HN 0.222 nan 8.270 nan 0.000 0.430 73 R N -1.245 119.303 120.500 0.080 0.000 2.091 73 R HA -0.215 4.122 4.340 -0.005 0.000 0.238 73 R C 2.087 178.443 176.300 0.094 0.000 1.136 73 R CA 1.666 57.811 56.100 0.075 0.000 0.959 73 R CB -0.454 29.887 30.300 0.069 0.000 0.856 73 R HN 0.456 nan 8.270 nan 0.000 0.437 74 Y N 0.983 121.287 120.300 0.007 0.000 2.220 74 Y HA -0.193 4.354 4.550 -0.005 0.000 0.291 74 Y C 2.365 178.271 175.900 0.010 0.000 1.129 74 Y CA 1.979 60.080 58.100 0.001 0.000 1.161 74 Y CB -0.360 38.098 38.460 -0.004 0.000 0.997 74 Y HN 0.158 nan 8.280 nan 0.000 0.522 75 Q N 0.017 119.808 119.800 -0.015 0.000 2.135 75 Q HA -0.223 4.114 4.340 -0.005 0.000 0.204 75 Q C 1.428 177.387 176.000 -0.069 0.000 0.981 75 Q CA 2.078 57.829 55.803 -0.087 0.000 0.856 75 Q CB -0.132 28.631 28.738 0.042 0.000 0.902 75 Q HN 0.478 nan 8.270 nan 0.000 0.425 76 D N 0.284 120.678 120.400 -0.009 0.000 2.117 76 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 76 D C 1.857 178.154 176.300 -0.005 0.000 0.982 76 D CA 0.726 54.753 54.000 0.045 0.000 0.828 76 D CB -0.194 40.635 40.800 0.048 0.000 0.967 76 D HN 0.242 nan 8.370 nan 0.000 0.464 77 L N 0.679 121.853 121.223 -0.083 0.000 1.976 77 L HA -0.187 4.150 4.340 -0.005 0.000 0.209 77 L C 2.263 179.034 176.870 -0.166 0.000 1.071 77 L CA 1.670 56.436 54.840 -0.123 0.000 0.746 77 L CB -0.579 41.394 42.059 -0.143 0.000 0.890 77 L HN 0.054 nan 8.230 nan 0.000 0.432 78 C N -0.462 118.651 119.300 -0.312 0.000 2.396 78 C HA -0.267 4.190 4.460 -0.005 0.000 0.277 78 C C 2.701 177.672 174.990 -0.031 0.000 1.231 78 C CA 1.306 60.169 59.018 -0.258 0.000 1.775 78 C CB -1.822 25.670 27.740 -0.414 0.000 2.036 78 C HN 0.718 nan 8.230 nan 0.000 0.484 79 H N 1.023 120.032 119.070 -0.101 0.000 2.353 79 H HA -0.111 4.442 4.556 -0.005 0.000 0.300 79 H C 1.891 177.255 175.328 0.060 0.000 1.090 79 H CA 1.515 57.554 56.048 -0.014 0.000 1.327 79 H CB -0.073 29.679 29.762 -0.017 0.000 1.383 79 H HN 0.477 nan 8.280 nan 0.000 0.508 80 N N 0.531 119.176 118.700 -0.091 0.000 2.216 80 N HA -0.110 4.627 4.740 -0.005 0.000 0.183 80 N C 2.123 177.668 175.510 0.058 0.000 1.017 80 N CA 0.970 53.952 53.050 -0.114 0.000 0.861 80 N CB -0.272 38.162 38.487 -0.088 0.000 0.986 80 N HN 0.203 nan 8.380 nan 0.000 0.428 81 V N 0.877 120.824 119.914 0.055 0.000 2.358 81 V HA -0.217 3.900 4.120 -0.005 0.000 0.246 81 V C 2.064 178.270 176.094 0.186 0.000 1.047 81 V CA 1.198 63.548 62.300 0.083 0.000 1.035 81 V CB -0.697 31.024 31.823 -0.169 0.000 0.658 81 V HN 0.225 nan 8.190 nan 0.000 0.452 82 Y N 0.214 120.542 120.300 0.046 0.000 2.145 82 Y HA -0.313 4.234 4.550 -0.004 0.000 0.286 82 Y C 2.632 178.597 175.900 0.108 0.000 1.145 82 Y CA 2.215 60.362 58.100 0.078 0.000 1.148 82 Y CB -0.528 37.975 38.460 0.072 0.000 0.981 82 Y HN 0.223 nan 8.280 nan 0.000 0.507 83 C N 0.341 119.821 119.300 0.300 0.000 2.422 83 C HA -0.192 4.265 4.460 -0.005 0.000 0.279 83 C C 2.569 177.607 174.990 0.080 0.000 1.305 83 C CA 1.463 60.590 59.018 0.183 0.000 1.757 83 C CB -1.099 26.716 27.740 0.126 0.000 1.962 83 C HN 0.654 nan 8.230 nan 0.000 0.499 84 Q N 0.346 120.214 119.800 0.114 0.000 2.089 84 Q HA 0.010 4.347 4.340 -0.005 0.000 0.195 84 Q C 2.576 178.583 176.000 0.012 0.000 0.963 84 Q CA 1.313 57.154 55.803 0.064 0.000 0.834 84 Q CB -0.371 28.469 28.738 0.170 0.000 0.906 84 Q HN 0.659 nan 8.270 nan 0.000 0.452 85 A N 1.573 124.507 122.820 0.189 0.000 1.940 85 A HA -0.277 4.040 4.320 -0.005 0.000 0.221 85 A C 1.920 179.470 177.584 -0.057 0.000 1.190 85 A CA 1.715 53.823 52.037 0.118 0.000 0.647 85 A CB -0.478 18.587 19.000 0.107 0.000 0.821 85 A HN 0.248 nan 8.150 nan 0.000 0.457 86 E N -0.911 119.217 120.200 -0.120 0.000 2.208 86 E HA -0.091 4.256 4.350 -0.005 0.000 0.193 86 E C 2.086 178.637 176.600 -0.082 0.000 0.988 86 E CA 1.345 57.664 56.400 -0.135 0.000 0.828 86 E CB -0.497 29.111 29.700 -0.154 0.000 0.763 86 E HN 0.637 nan 8.360 nan 0.000 0.478 87 T N 1.611 116.140 114.554 -0.041 0.000 2.737 87 T HA -0.069 4.278 4.350 -0.005 0.000 0.265 87 T C 2.091 176.774 174.700 -0.028 0.000 1.038 87 T CA 0.785 62.894 62.100 0.013 0.000 1.144 87 T CB -0.128 68.763 68.868 0.039 0.000 0.866 87 T HN 0.117 nan 8.240 nan 0.000 0.434 88 I N 0.863 121.376 120.570 -0.094 0.000 2.127 88 I HA -0.213 3.954 4.170 -0.005 0.000 0.241 88 I C 2.860 178.969 176.117 -0.014 0.000 1.075 88 I CA 1.435 62.688 61.300 -0.079 0.000 1.334 88 I CB -0.514 37.391 38.000 -0.160 0.000 1.040 88 I HN 0.162 nan 8.210 nan 0.000 0.405 89 R N 0.770 121.250 120.500 -0.033 0.000 2.103 89 R HA -0.195 4.142 4.340 -0.005 0.000 0.242 89 R C 2.223 178.490 176.300 -0.054 0.000 1.142 89 R CA 2.294 58.377 56.100 -0.027 0.000 0.960 89 R CB -0.426 29.846 30.300 -0.047 0.000 0.858 89 R HN 0.307 nan 8.270 nan 0.000 0.439 90 T N 0.582 115.068 114.554 -0.113 0.000 2.708 90 T HA -0.095 4.252 4.350 -0.005 0.000 0.266 90 T C 1.872 176.498 174.700 -0.123 0.000 1.037 90 T CA 1.456 63.432 62.100 -0.207 0.000 1.146 90 T CB -0.166 68.391 68.868 -0.518 0.000 0.865 90 T HN 0.061 nan 8.240 nan 0.000 0.435 91 V N 1.356 121.252 119.914 -0.029 0.000 2.282 91 V HA -0.188 3.929 4.120 -0.005 0.000 0.249 91 V C 2.340 178.466 176.094 0.054 0.000 1.057 91 V CA 1.681 64.021 62.300 0.067 0.000 1.032 91 V CB -0.593 31.308 31.823 0.130 0.000 0.645 91 V HN 0.483 nan 8.190 nan 0.000 0.447 92 I N 0.260 120.858 120.570 0.047 0.000 2.163 92 I HA -0.191 3.976 4.170 -0.005 0.000 0.240 92 I C 2.658 178.774 176.117 -0.002 0.000 1.081 92 I CA 1.500 62.818 61.300 0.029 0.000 1.353 92 I CB -0.668 37.352 38.000 0.033 0.000 1.054 92 I HN 0.261 nan 8.210 nan 0.000 0.407 93 A N 1.350 124.163 122.820 -0.012 0.000 1.972 93 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 93 A C 2.251 179.828 177.584 -0.011 0.000 1.169 93 A CA 1.759 53.788 52.037 -0.013 0.000 0.635 93 A CB -0.985 18.004 19.000 -0.018 0.000 0.810 93 A HN 0.649 nan 8.150 nan 0.000 0.446 94 I N -4.630 115.930 120.570 -0.017 0.000 3.564 94 I HA 0.103 4.270 4.170 -0.005 0.000 0.294 94 I C 1.443 177.566 176.117 0.011 0.000 1.289 94 I CA 0.616 61.913 61.300 -0.005 0.000 1.325 94 I CB -0.077 37.918 38.000 -0.009 0.000 1.039 94 I HN 0.096 nan 8.210 nan 0.000 0.474 95 R N 0.907 121.412 120.500 0.007 0.000 2.472 95 R HA 0.447 4.784 4.340 -0.005 0.000 0.279 95 R C 0.205 176.497 176.300 -0.013 0.000 0.953 95 R CA -0.324 55.781 56.100 0.008 0.000 1.088 95 R CB 0.590 30.900 30.300 0.017 0.000 1.197 95 R HN 0.307 nan 8.270 nan 0.000 0.536 96 I N 4.634 125.191 120.570 -0.022 0.000 2.578 96 I HA 0.026 4.193 4.170 -0.005 0.000 0.286 96 I C -1.526 174.590 176.117 -0.002 0.000 1.126 96 I CA -1.333 59.944 61.300 -0.038 0.000 1.380 96 I CB 0.404 38.389 38.000 -0.024 0.000 1.408 96 I HN -0.088 nan 8.210 nan 0.000 0.532 97 P HA 0.102 nan 4.420 nan 0.000 0.293 97 P C -0.355 176.966 177.300 0.036 0.000 1.304 97 P CA -0.646 62.464 63.100 0.017 0.000 0.767 97 P CB 0.460 32.165 31.700 0.009 0.000 1.247 98 E N -0.306 119.921 120.200 0.045 0.000 2.653 98 E HA -0.186 4.161 4.350 -0.005 0.000 0.264 98 E C -0.271 176.375 176.600 0.076 0.000 0.949 98 E CA 0.324 56.762 56.400 0.063 0.000 0.953 98 E CB -0.070 29.660 29.700 0.050 0.000 0.925 98 E HN 0.401 nan 8.360 nan 0.000 0.475 99 H N 3.813 122.898 119.070 0.025 0.000 2.848 99 H HA 0.215 4.768 4.556 -0.005 0.000 0.317 99 H C -0.648 174.694 175.328 0.023 0.000 1.046 99 H CA 0.429 56.495 56.048 0.030 0.000 1.470 99 H CB 0.440 30.220 29.762 0.030 0.000 1.483 99 H HN 0.338 nan 8.280 nan 0.000 0.548 100 K N 3.030 123.263 120.400 -0.279 0.000 2.495 100 K HA 0.170 4.487 4.320 -0.005 0.000 0.268 100 K C -0.368 176.118 176.600 -0.190 0.000 1.008 100 K CA -0.982 55.238 56.287 -0.112 0.000 0.882 100 K CB 1.657 34.120 32.500 -0.062 0.000 1.443 100 K HN 0.545 nan 8.250 nan 0.000 0.447 101 E N 1.972 122.136 120.200 -0.060 0.000 2.370 101 E HA 0.050 4.397 4.350 -0.005 0.000 0.194 101 E C -0.555 176.023 176.600 -0.037 0.000 1.057 101 E CA 0.180 56.553 56.400 -0.044 0.000 1.011 101 E CB 0.138 29.843 29.700 0.008 0.000 1.132 101 E HN 0.604 nan 8.360 nan 0.000 0.450 102 E N -1.320 118.850 120.200 -0.050 0.000 2.447 102 E HA 0.265 4.612 4.350 -0.005 0.000 0.279 102 E C -0.679 175.896 176.600 -0.042 0.000 1.053 102 E CA -0.773 55.607 56.400 -0.033 0.000 0.840 102 E CB 0.590 30.280 29.700 -0.016 0.000 1.409 102 E HN -0.227 nan 8.360 nan 0.000 0.461 103 D N -0.150 120.229 120.400 -0.034 0.000 2.860 103 D HA -0.161 4.476 4.640 -0.005 0.000 0.229 103 D C -0.361 175.905 176.300 -0.056 0.000 1.169 103 D CA 0.871 54.845 54.000 -0.043 0.000 0.737 103 D CB -1.161 39.616 40.800 -0.039 0.000 1.080 103 D HN 0.503 nan 8.370 nan 0.000 0.424 104 N N -0.059 118.609 118.700 -0.054 0.000 2.313 104 N HA 0.101 4.838 4.740 -0.005 0.000 0.207 104 N C 1.856 177.340 175.510 -0.045 0.000 1.141 104 N CA -0.172 52.845 53.050 -0.055 0.000 0.830 104 N CB 0.079 38.535 38.487 -0.053 0.000 1.008 104 N HN 0.436 nan 8.380 nan 0.000 0.481 105 L N -0.265 120.929 121.223 -0.049 0.000 2.079 105 L HA -0.102 4.235 4.340 -0.005 0.000 0.210 105 L C 2.290 179.123 176.870 -0.061 0.000 1.081 105 L CA 1.425 56.237 54.840 -0.048 0.000 0.752 105 L CB -0.452 41.576 42.059 -0.052 0.000 0.896 105 L HN 0.225 nan 8.230 nan 0.000 0.433 106 G N -0.918 107.835 108.800 -0.078 0.000 2.411 106 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.213 106 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.213 106 G C 1.577 176.416 174.900 -0.100 0.000 1.166 106 G CA 0.451 45.494 45.100 -0.095 0.000 0.802 106 G HN 0.131 nan 8.290 nan 0.000 0.533 107 V N 1.811 121.664 119.914 -0.102 0.000 2.453 107 V HA -0.220 3.897 4.120 -0.005 0.000 0.252 107 V C 3.295 179.313 176.094 -0.127 0.000 1.068 107 V CA 2.087 64.300 62.300 -0.145 0.000 1.070 107 V CB -0.762 31.001 31.823 -0.100 0.000 0.664 107 V HN 0.466 nan 8.190 nan 0.000 0.461 108 A N -0.543 122.258 122.820 -0.032 0.000 1.930 108 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 108 A C 2.382 179.969 177.584 0.006 0.000 1.175 108 A CA 1.846 53.900 52.037 0.029 0.000 0.627 108 A CB -0.547 18.466 19.000 0.022 0.000 0.815 108 A HN 0.344 nan 8.150 nan 0.000 0.443 109 V N 0.060 119.952 119.914 -0.036 0.000 2.343 109 V HA -0.330 3.788 4.120 -0.005 0.000 0.247 109 V C 2.651 178.721 176.094 -0.040 0.000 1.051 109 V CA 2.277 64.555 62.300 -0.037 0.000 1.036 109 V CB -0.925 30.859 31.823 -0.065 0.000 0.654 109 V HN 0.644 nan 8.190 nan 0.000 0.451 110 Q N -0.888 118.855 119.800 -0.094 0.000 2.002 110 Q HA -0.236 4.101 4.340 -0.005 0.000 0.204 110 Q C 2.345 178.295 176.000 -0.083 0.000 0.988 110 Q CA 1.941 57.670 55.803 -0.123 0.000 0.843 110 Q CB -0.340 28.263 28.738 -0.224 0.000 0.908 110 Q HN 0.674 nan 8.270 nan 0.000 0.420 111 H N -0.121 118.955 119.070 0.011 0.000 2.422 111 H HA -0.064 4.489 4.556 -0.005 0.000 0.298 111 H C 1.997 177.338 175.328 0.021 0.000 1.098 111 H CA 1.366 57.425 56.048 0.017 0.000 1.315 111 H CB -0.284 29.486 29.762 0.014 0.000 1.382 111 H HN 0.354 nan 8.280 nan 0.000 0.523 112 A N 0.440 123.330 122.820 0.118 0.000 1.873 112 A HA -0.095 4.222 4.320 -0.005 0.000 0.215 112 A C 2.832 180.462 177.584 0.076 0.000 1.186 112 A CA 1.673 53.759 52.037 0.082 0.000 0.616 112 A CB -0.768 18.264 19.000 0.053 0.000 0.823 112 A HN 0.227 nan 8.150 nan 0.000 0.442 113 V N 0.076 120.031 119.914 0.068 0.000 2.453 113 V HA -0.169 3.948 4.120 -0.005 0.000 0.247 113 V C 2.494 178.641 176.094 0.089 0.000 1.048 113 V CA 1.512 63.861 62.300 0.082 0.000 1.049 113 V CB -0.672 31.204 31.823 0.089 0.000 0.672 113 V HN 0.533 nan 8.190 nan 0.000 0.457 114 L N 0.357 121.630 121.223 0.083 0.000 2.131 114 L HA -0.213 4.124 4.340 -0.005 0.000 0.210 114 L C 2.568 179.486 176.870 0.081 0.000 1.092 114 L CA 2.011 56.901 54.840 0.083 0.000 0.759 114 L CB -0.560 41.557 42.059 0.097 0.000 0.903 114 L HN 0.404 nan 8.230 nan 0.000 0.435 115 K N 0.975 121.427 120.400 0.087 0.000 2.097 115 K HA -0.204 4.113 4.320 -0.005 0.000 0.205 115 K C 2.093 178.730 176.600 0.062 0.000 1.050 115 K CA 1.384 57.713 56.287 0.071 0.000 0.938 115 K CB -0.135 32.406 32.500 0.068 0.000 0.718 115 K HN 0.283 nan 8.250 nan 0.000 0.442 116 I N 0.593 121.204 120.570 0.068 0.000 2.439 116 I HA -0.133 4.034 4.170 -0.005 0.000 0.251 116 I C 1.816 177.973 176.117 0.066 0.000 1.139 116 I CA 0.865 62.204 61.300 0.065 0.000 1.438 116 I CB 0.110 38.153 38.000 0.073 0.000 1.085 116 I HN 0.212 nan 8.210 nan 0.000 0.427 117 I N 0.840 121.455 120.570 0.075 0.000 2.394 117 I HA -0.248 3.919 4.170 -0.005 0.000 0.251 117 I C 1.809 177.949 176.117 0.038 0.000 1.136 117 I CA 1.051 62.392 61.300 0.069 0.000 1.425 117 I CB -0.614 37.429 38.000 0.072 0.000 1.079 117 I HN 0.236 nan 8.210 nan 0.000 0.425 118 D N 0.839 121.263 120.400 0.040 0.000 2.123 118 D HA -0.199 4.438 4.640 -0.005 0.000 0.196 118 D C 2.134 178.459 176.300 0.042 0.000 0.992 118 D CA 1.066 55.088 54.000 0.038 0.000 0.833 118 D CB -0.204 40.622 40.800 0.044 0.000 0.954 118 D HN 0.260 nan 8.370 nan 0.000 0.455 119 E N -0.023 120.201 120.200 0.041 0.000 2.072 119 E HA -0.133 4.214 4.350 -0.005 0.000 0.191 119 E C 2.096 178.711 176.600 0.025 0.000 0.985 119 E CA 0.258 56.681 56.400 0.039 0.000 0.801 119 E CB -0.161 29.562 29.700 0.039 0.000 0.750 119 E HN 0.165 nan 8.360 nan 0.000 0.452 120 L N 1.797 123.028 121.223 0.012 0.000 1.970 120 L HA -0.202 4.135 4.340 -0.005 0.000 0.212 120 L C 1.963 178.838 176.870 0.010 0.000 1.071 120 L CA 1.969 56.799 54.840 -0.017 0.000 0.751 120 L CB -0.538 41.511 42.059 -0.018 0.000 0.889 120 L HN 0.050 nan 8.230 nan 0.000 0.432 121 E N -0.540 119.681 120.200 0.034 0.000 2.015 121 E HA -0.190 4.157 4.350 -0.005 0.000 0.191 121 E C 2.289 178.972 176.600 0.139 0.000 0.991 121 E CA 1.688 58.148 56.400 0.100 0.000 0.802 121 E CB -0.224 29.487 29.700 0.019 0.000 0.759 121 E HN 0.530 nan 8.360 nan 0.000 0.447 122 I N 0.792 121.425 120.570 0.104 0.000 2.252 122 I HA -0.237 3.930 4.170 -0.005 0.000 0.245 122 I C 2.337 178.496 176.117 0.069 0.000 1.102 122 I CA 1.176 62.534 61.300 0.098 0.000 1.385 122 I CB 0.019 38.068 38.000 0.082 0.000 1.064 122 I HN 0.010 nan 8.210 nan 0.000 0.414 123 K N -0.634 119.802 120.400 0.060 0.000 2.240 123 K HA 0.088 4.405 4.320 -0.005 0.000 0.202 123 K C 2.112 178.752 176.600 0.066 0.000 1.053 123 K CA 0.961 57.284 56.287 0.061 0.000 0.973 123 K CB -0.072 32.468 32.500 0.065 0.000 0.924 123 K HN 0.138 nan 8.250 nan 0.000 0.477 124 T N 2.498 117.080 114.554 0.046 0.000 2.701 124 T HA -0.011 4.336 4.350 -0.005 0.000 0.263 124 T C 1.848 176.567 174.700 0.031 0.000 1.040 124 T CA 1.020 63.136 62.100 0.027 0.000 1.147 124 T CB -0.105 68.701 68.868 -0.103 0.000 0.865 124 T HN 0.049 nan 8.240 nan 0.000 0.426 125 L N 0.660 121.888 121.223 0.008 0.000 2.552 125 L HA 0.219 4.556 4.340 -0.005 0.000 0.227 125 L C 1.607 178.447 176.870 -0.049 0.000 1.146 125 L CA 0.103 54.932 54.840 -0.018 0.000 0.858 125 L CB -0.808 41.253 42.059 0.003 0.000 0.969 125 L HN 0.446 nan 8.230 nan 0.000 0.451 126 G N 1.043 109.837 108.800 -0.010 0.000 2.386 126 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.295 126 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.295 126 G C 0.857 175.682 174.900 -0.125 0.000 0.979 126 G CA 0.669 45.752 45.100 -0.029 0.000 1.193 126 G HN 0.543 nan 8.290 nan 0.000 0.508 127 S N -0.845 114.809 115.700 -0.076 0.000 2.556 127 S HA 0.479 4.946 4.470 -0.005 0.000 0.216 127 S C 1.384 176.020 174.600 0.060 0.000 0.970 127 S CA 0.646 58.751 58.200 -0.159 0.000 0.912 127 S CB 0.802 63.930 63.200 -0.120 0.000 0.790 127 S HN 1.447 nan 8.310 nan 0.000 0.504 128 G N 0.638 109.503 108.800 0.109 0.000 2.504 128 G HA2 0.410 4.367 3.960 -0.005 0.000 0.288 128 G HA3 0.410 4.367 3.960 -0.005 0.000 0.288 128 G C 0.270 175.289 174.900 0.198 0.000 1.182 128 G CA -0.524 44.664 45.100 0.147 0.000 0.894 128 G HN 0.302 nan 8.290 nan 0.000 0.521 129 E N -0.299 119.982 120.200 0.136 0.000 2.017 129 E HA -0.066 4.281 4.350 -0.005 0.000 0.193 129 E C 0.763 177.417 176.600 0.090 0.000 0.997 129 E CA 1.087 57.544 56.400 0.096 0.000 0.804 129 E CB 0.092 29.817 29.700 0.043 0.000 0.757 129 E HN 0.368 nan 8.360 nan 0.000 0.448 130 K N 0.701 121.144 120.400 0.071 0.000 2.323 130 K HA 0.169 4.486 4.320 -0.005 0.000 0.259 130 K C -1.001 175.636 176.600 0.061 0.000 0.947 130 K CA -0.470 55.852 56.287 0.060 0.000 0.819 130 K CB 1.613 34.139 32.500 0.042 0.000 1.109 130 K HN 0.012 nan 8.250 nan 0.000 0.429 131 S N 2.018 117.754 115.700 0.059 0.000 2.617 131 S HA 0.507 4.974 4.470 -0.005 0.000 0.269 131 S C 0.724 175.349 174.600 0.041 0.000 1.292 131 S CA -0.711 57.521 58.200 0.052 0.000 1.010 131 S CB 1.374 64.604 63.200 0.050 0.000 0.944 131 S HN 0.709 nan 8.310 nan 0.000 0.536 132 G N 0.392 109.215 108.800 0.038 0.000 2.525 132 G HA2 0.310 4.267 3.960 -0.005 0.000 0.276 132 G HA3 0.310 4.267 3.960 -0.005 0.000 0.276 132 G C 0.920 175.835 174.900 0.026 0.000 1.388 132 G CA -0.146 44.972 45.100 0.031 0.000 1.050 132 G HN 1.230 nan 8.290 nan 0.000 0.520 133 S N -1.585 114.128 115.700 0.021 0.000 2.607 133 S HA 0.105 4.572 4.470 -0.005 0.000 0.224 133 S C 1.937 176.547 174.600 0.016 0.000 0.969 133 S CA 0.741 58.952 58.200 0.017 0.000 0.927 133 S CB 0.076 63.285 63.200 0.014 0.000 0.772 133 S HN 0.844 nan 8.310 nan 0.000 0.533 134 G N 0.753 109.565 108.800 0.020 0.000 2.848 134 G HA2 0.442 4.399 3.960 -0.005 0.000 0.208 134 G HA3 0.442 4.399 3.960 -0.005 0.000 0.208 134 G C 0.953 175.864 174.900 0.018 0.000 1.152 134 G CA 0.026 45.138 45.100 0.019 0.000 0.789 134 G HN 1.175 nan 8.290 nan 0.000 0.531 135 G N -0.927 107.884 108.800 0.018 0.000 2.750 135 G HA2 0.314 4.271 3.960 -0.005 0.000 0.228 135 G HA3 0.314 4.271 3.960 -0.005 0.000 0.228 135 G C 0.001 174.914 174.900 0.022 0.000 1.367 135 G CA -0.211 44.899 45.100 0.017 0.000 0.871 135 G HN 1.408 nan 8.290 nan 0.000 0.560 136 A N 0.282 123.113 122.820 0.019 0.000 2.316 136 A HA 0.782 5.099 4.320 -0.005 0.000 0.324 136 A C -0.732 176.858 177.584 0.010 0.000 1.375 136 A CA -0.399 51.652 52.037 0.024 0.000 0.882 136 A CB 1.259 20.276 19.000 0.029 0.000 1.152 136 A HN 0.579 nan 8.150 nan 0.000 0.512 137 P HA 0.015 nan 4.420 nan 0.000 0.231 137 P C 0.782 178.064 177.300 -0.030 0.000 1.168 137 P CA 0.731 63.822 63.100 -0.014 0.000 0.779 137 P CB 0.129 31.828 31.700 -0.002 0.000 0.844 138 T N 1.091 115.663 114.554 0.031 0.000 2.916 138 T HA 0.122 4.469 4.350 -0.005 0.000 0.303 138 T C -1.473 173.224 174.700 -0.005 0.000 1.025 138 T CA -1.364 60.772 62.100 0.060 0.000 1.142 138 T CB 0.313 69.249 68.868 0.114 0.000 0.947 138 T HN -0.094 nan 8.240 nan 0.000 0.544 139 P HA 0.164 nan 4.420 nan 0.000 0.216 139 P C 0.175 177.419 177.300 -0.094 0.000 1.150 139 P CA 0.867 63.914 63.100 -0.089 0.000 0.837 139 P CB 0.225 31.855 31.700 -0.117 0.000 0.786 140 I N -2.305 118.239 120.570 -0.044 0.000 2.775 140 I HA 0.448 4.615 4.170 -0.005 0.000 0.295 140 I C 0.183 176.355 176.117 0.091 0.000 1.287 140 I CA -1.114 60.182 61.300 -0.007 0.000 1.029 140 I CB 2.122 40.082 38.000 -0.066 0.000 1.282 140 I HN -0.091 nan 8.210 nan 0.000 0.426 141 G N 4.924 113.778 108.800 0.090 0.000 2.516 141 G HA2 0.237 4.194 3.960 -0.005 0.000 0.276 141 G HA3 0.237 4.194 3.960 -0.005 0.000 0.276 141 G C 0.610 175.519 174.900 0.016 0.000 1.390 141 G CA -0.433 44.680 45.100 0.022 0.000 1.050 141 G HN 0.658 nan 8.290 nan 0.000 0.519 142 M N -1.039 118.397 119.600 -0.273 0.000 2.077 142 M HA 0.012 4.489 4.480 -0.005 0.000 0.261 142 M C 0.988 177.182 176.300 -0.177 0.000 1.070 142 M CA 1.285 56.370 55.300 -0.359 0.000 1.125 142 M CB -0.267 31.881 32.600 -0.754 0.000 1.339 142 M HN 0.510 nan 8.290 nan 0.000 0.409 143 Y N 0.067 120.404 120.300 0.062 0.000 3.028 143 Y HA 0.211 4.758 4.550 -0.005 0.000 0.381 143 Y C 1.506 177.479 175.900 0.122 0.000 1.139 143 Y CA -0.769 57.368 58.100 0.062 0.000 2.013 143 Y CB -0.958 37.523 38.460 0.035 0.000 2.146 143 Y HN 0.200 nan 8.280 nan 0.000 0.412 144 A N 0.424 123.389 122.820 0.242 0.000 1.903 144 A HA -0.067 4.250 4.320 -0.005 0.000 0.213 144 A C 1.947 179.679 177.584 0.246 0.000 1.185 144 A CA 0.588 52.796 52.037 0.285 0.000 0.628 144 A CB -0.367 18.812 19.000 0.300 0.000 0.830 144 A HN 0.546 nan 8.150 nan 0.000 0.446 145 L N 0.291 121.627 121.223 0.188 0.000 2.013 145 L HA -0.174 4.163 4.340 -0.005 0.000 0.212 145 L C 2.497 179.446 176.870 0.131 0.000 1.073 145 L CA 2.492 57.419 54.840 0.144 0.000 0.753 145 L CB -0.797 41.333 42.059 0.118 0.000 0.890 145 L HN 0.513 nan 8.230 nan 0.000 0.432 146 R N -0.209 120.368 120.500 0.129 0.000 2.081 146 R HA -0.164 4.173 4.340 -0.005 0.000 0.235 146 R C 2.160 178.505 176.300 0.075 0.000 1.131 146 R CA 1.774 57.925 56.100 0.084 0.000 0.960 146 R CB -0.362 29.988 30.300 0.082 0.000 0.856 146 R HN 0.493 nan 8.270 nan 0.000 0.436 147 E N -1.049 119.239 120.200 0.147 0.000 2.085 147 E HA -0.251 4.096 4.350 -0.005 0.000 0.194 147 E C 1.634 178.245 176.600 0.019 0.000 0.994 147 E CA 1.500 58.007 56.400 0.178 0.000 0.801 147 E CB -0.282 29.642 29.700 0.373 0.000 0.743 147 E HN 0.406 nan 8.360 nan 0.000 0.453 148 Y N 1.420 121.486 120.300 -0.390 0.000 2.109 148 Y HA -0.196 4.352 4.550 -0.003 0.000 0.285 148 Y C 1.964 177.619 175.900 -0.408 0.000 1.131 148 Y CA 1.426 58.977 58.100 -0.916 0.000 1.121 148 Y CB -0.470 37.450 38.460 -0.900 0.000 0.987 148 Y HN -0.072 nan 8.280 nan 0.000 0.495 149 L N -0.669 120.343 121.223 -0.352 0.000 2.013 149 L HA -0.294 4.043 4.340 -0.005 0.000 0.212 149 L C 2.816 179.526 176.870 -0.267 0.000 1.073 149 L CA 1.900 56.537 54.840 -0.339 0.000 0.753 149 L CB -1.083 40.907 42.059 -0.116 0.000 0.890 149 L HN 0.284 nan 8.230 nan 0.000 0.432 150 S N -0.494 115.112 115.700 -0.156 0.000 2.368 150 S HA -0.178 4.290 4.470 -0.005 0.000 0.225 150 S C 2.091 176.631 174.600 -0.101 0.000 1.030 150 S CA 1.285 59.429 58.200 -0.093 0.000 0.999 150 S CB -0.101 63.081 63.200 -0.029 0.000 0.844 150 S HN 0.450 nan 8.310 nan 0.000 0.459 151 A N 1.179 123.930 122.820 -0.116 0.000 1.930 151 A HA -0.005 4.312 4.320 -0.005 0.000 0.217 151 A C 2.215 179.727 177.584 -0.119 0.000 1.175 151 A CA 1.437 53.438 52.037 -0.059 0.000 0.627 151 A CB -0.573 18.460 19.000 0.056 0.000 0.815 151 A HN 0.581 nan 8.150 nan 0.000 0.443 152 R N 0.122 120.456 120.500 -0.276 0.000 2.075 152 R HA -0.095 4.242 4.340 -0.005 0.000 0.226 152 R C 2.463 178.662 176.300 -0.168 0.000 1.114 152 R CA 1.598 57.536 56.100 -0.270 0.000 0.972 152 R CB -0.203 29.788 30.300 -0.515 0.000 0.869 152 R HN 0.657 nan 8.270 nan 0.000 0.437 153 S N -0.857 114.743 115.700 -0.166 0.000 2.447 153 S HA -0.069 4.399 4.470 -0.005 0.000 0.233 153 S C 1.613 176.173 174.600 -0.065 0.000 1.006 153 S CA 1.378 59.515 58.200 -0.105 0.000 0.957 153 S CB -0.090 63.052 63.200 -0.096 0.000 0.773 153 S HN 0.296 nan 8.310 nan 0.000 0.507 154 T N 1.804 116.323 114.554 -0.058 0.000 2.896 154 T HA 0.082 4.429 4.350 -0.005 0.000 0.263 154 T C 1.856 176.541 174.700 -0.025 0.000 1.050 154 T CA 1.000 63.081 62.100 -0.033 0.000 1.140 154 T CB -0.511 68.345 68.868 -0.020 0.000 0.877 154 T HN 0.276 nan 8.240 nan 0.000 0.457 155 V N 1.705 121.602 119.914 -0.028 0.000 2.427 155 V HA -0.148 3.969 4.120 -0.005 0.000 0.248 155 V C 2.534 178.620 176.094 -0.012 0.000 1.051 155 V CA 1.601 63.893 62.300 -0.013 0.000 1.048 155 V CB -0.571 31.249 31.823 -0.005 0.000 0.666 155 V HN 0.523 nan 8.190 nan 0.000 0.456 156 E N -0.164 120.020 120.200 -0.027 0.000 2.058 156 E HA -0.258 4.089 4.350 -0.005 0.000 0.194 156 E C 2.002 178.591 176.600 -0.018 0.000 0.997 156 E CA 1.594 57.980 56.400 -0.023 0.000 0.801 156 E CB -0.227 29.449 29.700 -0.039 0.000 0.746 156 E HN 0.546 nan 8.360 nan 0.000 0.450 157 D N 0.646 121.033 120.400 -0.021 0.000 2.116 157 D HA -0.167 4.470 4.640 -0.005 0.000 0.193 157 D C 1.750 178.044 176.300 -0.010 0.000 0.998 157 D CA 1.245 55.235 54.000 -0.016 0.000 0.836 157 D CB -0.070 40.720 40.800 -0.017 0.000 0.951 157 D HN 0.081 nan 8.370 nan 0.000 0.449 158 K N -0.128 120.267 120.400 -0.007 0.000 2.097 158 K HA -0.047 4.270 4.320 -0.005 0.000 0.206 158 K C 2.183 178.783 176.600 -0.000 0.000 1.049 158 K CA 0.564 56.849 56.287 -0.003 0.000 0.933 158 K CB -0.095 32.405 32.500 -0.000 0.000 0.717 158 K HN 0.203 nan 8.250 nan 0.000 0.442 159 L N 0.632 121.856 121.223 0.001 0.000 2.395 159 L HA -0.054 4.283 4.340 -0.005 0.000 0.218 159 L C 1.694 178.564 176.870 0.001 0.000 1.130 159 L CA 0.505 55.348 54.840 0.005 0.000 0.826 159 L CB -0.073 41.994 42.059 0.013 0.000 0.941 159 L HN 0.138 nan 8.230 nan 0.000 0.451 160 L N -1.851 119.370 121.223 -0.004 0.000 3.194 160 L HA 0.621 4.958 4.340 -0.005 0.000 0.183 160 L C 0.818 177.684 176.870 -0.006 0.000 1.359 160 L CA 0.198 55.034 54.840 -0.006 0.000 1.759 160 L CB -0.548 41.505 42.059 -0.010 0.000 1.854 160 L HN 0.106 nan 8.230 nan 0.000 0.906 173 G N 0.687 109.487 108.800 -0.001 0.000 2.522 173 G HA2 0.493 4.450 3.960 -0.005 0.000 0.223 173 G HA3 0.493 4.450 3.960 -0.005 0.000 0.223 173 G C 0.431 175.332 174.900 0.002 0.000 1.565 173 G CA 0.659 45.759 45.100 0.000 0.000 1.053 173 G HN 1.454 nan 8.290 nan 0.000 0.547 174 S N -1.669 114.033 115.700 0.004 0.000 2.513 174 S HA 0.400 4.867 4.470 -0.005 0.000 0.299 174 S C 0.153 174.757 174.600 0.007 0.000 1.087 174 S CA -0.595 57.608 58.200 0.005 0.000 1.012 174 S CB 1.812 65.015 63.200 0.005 0.000 1.044 174 S HN 0.374 nan 8.310 nan 0.000 0.485 175 Q N 1.989 121.792 119.800 0.006 0.000 2.222 175 Q HA 0.167 4.504 4.340 -0.005 0.000 0.206 175 Q C 0.172 176.177 176.000 0.008 0.000 0.877 175 Q CA -0.004 55.804 55.803 0.007 0.000 0.958 175 Q CB 0.543 29.284 28.738 0.005 0.000 1.075 175 Q HN 0.571 nan 8.270 nan 0.000 0.483 176 S N 2.859 118.564 115.700 0.009 0.000 2.481 176 S HA 0.151 4.618 4.470 -0.005 0.000 0.276 176 S C -1.262 173.345 174.600 0.012 0.000 1.247 176 S CA -1.271 56.934 58.200 0.009 0.000 1.053 176 S CB 0.847 64.052 63.200 0.008 0.000 0.925 176 S HN 0.063 nan 8.310 nan 0.000 0.491 177 P HA -0.031 nan 4.420 nan 0.000 0.217 177 P C 1.265 178.573 177.300 0.012 0.000 1.151 177 P CA 0.883 63.991 63.100 0.013 0.000 0.828 177 P CB 0.006 31.712 31.700 0.009 0.000 0.788 178 S N 0.215 115.920 115.700 0.008 0.000 2.387 178 S HA -0.085 4.382 4.470 -0.005 0.000 0.226 178 S C 1.886 176.491 174.600 0.007 0.000 1.026 178 S CA 0.672 58.875 58.200 0.004 0.000 0.972 178 S CB -1.121 62.081 63.200 0.003 0.000 0.814 178 S HN 0.064 nan 8.310 nan 0.000 0.477 179 L N 1.583 122.813 121.223 0.011 0.000 2.127 179 L HA -0.020 4.317 4.340 -0.005 0.000 0.211 179 L C 1.941 178.824 176.870 0.023 0.000 1.089 179 L CA 1.309 56.158 54.840 0.014 0.000 0.757 179 L CB -0.595 41.472 42.059 0.014 0.000 0.899 179 L HN 0.232 nan 8.230 nan 0.000 0.434 180 L N -0.940 120.300 121.223 0.029 0.000 2.027 180 L HA -0.152 4.185 4.340 -0.005 0.000 0.206 180 L C 2.277 179.171 176.870 0.040 0.000 1.074 180 L CA 1.760 56.632 54.840 0.053 0.000 0.745 180 L CB -0.583 41.510 42.059 0.058 0.000 0.898 180 L HN 0.275 nan 8.230 nan 0.000 0.433 181 L N -0.735 120.491 121.223 0.006 0.000 2.191 181 L HA -0.204 4.133 4.340 -0.005 0.000 0.212 181 L C 2.495 179.327 176.870 -0.062 0.000 1.103 181 L CA 1.371 56.186 54.840 -0.041 0.000 0.769 181 L CB -0.504 41.537 42.059 -0.031 0.000 0.908 181 L HN 0.439 nan 8.230 nan 0.000 0.438 182 E N 0.584 120.771 120.200 -0.022 0.000 2.077 182 E HA -0.271 4.076 4.350 -0.005 0.000 0.193 182 E C 2.223 178.820 176.600 -0.006 0.000 0.989 182 E CA 1.015 57.409 56.400 -0.009 0.000 0.800 182 E CB -0.018 29.687 29.700 0.010 0.000 0.746 182 E HN 0.280 nan 8.360 nan 0.000 0.452 183 L N 1.660 122.890 121.223 0.013 0.000 2.021 183 L HA -0.252 4.085 4.340 -0.005 0.000 0.215 183 L C 2.547 179.405 176.870 -0.021 0.000 1.074 183 L CA 2.386 57.259 54.840 0.054 0.000 0.760 183 L CB -0.588 41.558 42.059 0.145 0.000 0.889 183 L HN 0.078 nan 8.230 nan 0.000 0.433 184 R N -1.129 119.199 120.500 -0.287 0.000 2.073 184 R HA -0.239 4.098 4.340 -0.005 0.000 0.234 184 R C 2.383 178.505 176.300 -0.296 0.000 1.134 184 R CA 1.790 57.439 56.100 -0.751 0.000 0.952 184 R CB -0.433 29.261 30.300 -1.009 0.000 0.850 184 R HN 0.437 nan 8.270 nan 0.000 0.433 185 Q N 0.592 120.301 119.800 -0.152 0.000 2.170 185 Q HA -0.053 4.284 4.340 -0.005 0.000 0.203 185 Q C 1.894 177.932 176.000 0.065 0.000 0.976 185 Q CA 1.713 57.489 55.803 -0.044 0.000 0.858 185 Q CB -0.133 28.591 28.738 -0.025 0.000 0.907 185 Q HN 0.530 nan 8.270 nan 0.000 0.433 186 I N 0.396 121.033 120.570 0.111 0.000 2.226 186 I HA -0.286 3.881 4.170 -0.005 0.000 0.245 186 I C 1.391 177.749 176.117 0.402 0.000 1.100 186 I CA 1.319 62.786 61.300 0.279 0.000 1.374 186 I CB -0.278 37.843 38.000 0.201 0.000 1.057 186 I HN 0.194 nan 8.210 nan 0.000 0.413 187 D N 1.013 121.575 120.400 0.270 0.000 2.097 187 D HA -0.104 4.533 4.640 -0.005 0.000 0.197 187 D C 2.277 178.693 176.300 0.193 0.000 0.984 187 D CA 1.509 55.680 54.000 0.284 0.000 0.826 187 D CB -0.237 40.705 40.800 0.237 0.000 0.973 187 D HN 0.320 nan 8.370 nan 0.000 0.460 188 A N 1.390 124.272 122.820 0.104 0.000 1.858 188 A HA -0.206 4.111 4.320 -0.005 0.000 0.216 188 A C 1.886 179.609 177.584 0.231 0.000 1.190 188 A CA 1.925 54.033 52.037 0.119 0.000 0.617 188 A CB -0.597 18.396 19.000 -0.010 0.000 0.827 188 A HN 0.021 nan 8.150 nan 0.000 0.443 189 D N -0.965 119.526 120.400 0.152 0.000 2.117 189 D HA -0.110 4.527 4.640 -0.005 0.000 0.197 189 D C 1.538 177.822 176.300 -0.028 0.000 0.987 189 D CA 1.082 55.109 54.000 0.046 0.000 0.829 189 D CB -0.448 40.349 40.800 -0.006 0.000 0.961 189 D HN 0.461 nan 8.370 nan 0.000 0.460 190 F N 0.063 120.035 119.950 0.036 0.000 2.365 190 F HA -0.102 4.423 4.527 -0.003 0.000 0.300 190 F C 2.277 178.017 175.800 -0.099 0.000 1.090 190 F CA 0.600 58.582 58.000 -0.029 0.000 1.408 190 F CB -0.033 38.945 39.000 -0.037 0.000 1.060 190 F HN -0.068 nan 8.300 nan 0.000 0.534 191 M N -1.134 118.523 119.600 0.096 0.000 2.193 191 M HA -0.069 4.408 4.480 -0.005 0.000 0.265 191 M C 2.294 178.544 176.300 -0.082 0.000 1.071 191 M CA 1.059 56.372 55.300 0.022 0.000 1.140 191 M CB -1.283 31.382 32.600 0.109 0.000 1.369 191 M HN 0.208 nan 8.290 nan 0.000 0.423 192 L N 1.008 122.159 121.223 -0.121 0.000 1.989 192 L HA -0.199 4.138 4.340 -0.005 0.000 0.211 192 L C 2.220 178.960 176.870 -0.217 0.000 1.071 192 L CA 2.004 56.682 54.840 -0.270 0.000 0.749 192 L CB -0.708 41.192 42.059 -0.264 0.000 0.890 192 L HN 0.210 nan 8.230 nan 0.000 0.431 193 K N -1.069 119.204 120.400 -0.211 0.000 2.113 193 K HA -0.176 4.141 4.320 -0.005 0.000 0.208 193 K C 1.916 178.364 176.600 -0.253 0.000 1.047 193 K CA 1.726 57.869 56.287 -0.240 0.000 0.928 193 K CB -0.394 31.904 32.500 -0.337 0.000 0.716 193 K HN 0.318 nan 8.250 nan 0.000 0.446 194 V N 1.711 121.468 119.914 -0.261 0.000 2.427 194 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 194 V C 1.960 177.878 176.094 -0.294 0.000 1.051 194 V CA 1.660 63.734 62.300 -0.377 0.000 1.048 194 V CB -0.428 31.195 31.823 -0.334 0.000 0.666 194 V HN 0.341 nan 8.190 nan 0.000 0.456 195 E N 0.359 120.435 120.200 -0.206 0.000 2.038 195 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 195 E C 2.266 178.784 176.600 -0.136 0.000 1.000 195 E CA 1.424 57.730 56.400 -0.157 0.000 0.803 195 E CB -0.274 29.330 29.700 -0.160 0.000 0.750 195 E HN 0.486 nan 8.360 nan 0.000 0.448 196 L N 0.758 121.893 121.223 -0.148 0.000 1.994 196 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 196 L C 2.708 179.537 176.870 -0.069 0.000 1.071 196 L CA 1.142 55.916 54.840 -0.109 0.000 0.745 196 L CB -0.643 41.341 42.059 -0.125 0.000 0.892 196 L HN 0.153 nan 8.230 nan 0.000 0.431 197 A N 0.355 123.106 122.820 -0.114 0.000 1.940 197 A HA -0.230 4.087 4.320 -0.005 0.000 0.219 197 A C 2.442 180.032 177.584 0.010 0.000 1.176 197 A CA 2.403 54.412 52.037 -0.048 0.000 0.631 197 A CB -1.026 17.878 19.000 -0.161 0.000 0.814 197 A HN 0.571 nan 8.150 nan 0.000 0.446 198 T N -2.925 111.591 114.554 -0.064 0.000 2.777 198 T HA -0.140 4.207 4.350 -0.005 0.000 0.266 198 T C 1.821 176.528 174.700 0.012 0.000 1.040 198 T CA 2.012 64.122 62.100 0.017 0.000 1.141 198 T CB -1.130 67.730 68.868 -0.013 0.000 0.868 198 T HN 0.359 nan 8.240 nan 0.000 0.444 199 T N 1.005 115.559 114.554 0.000 0.000 2.684 199 T HA -0.156 4.191 4.350 -0.005 0.000 0.267 199 T C 1.817 176.549 174.700 0.054 0.000 1.036 199 T CA 1.813 63.922 62.100 0.014 0.000 1.148 199 T CB -0.652 68.219 68.868 0.005 0.000 0.863 199 T HN 0.623 nan 8.240 nan 0.000 0.436 200 H N 0.982 120.031 119.070 -0.035 0.000 2.353 200 H HA 0.042 4.595 4.556 -0.005 0.000 0.300 200 H C 2.001 177.314 175.328 -0.025 0.000 1.090 200 H CA 1.007 57.039 56.048 -0.028 0.000 1.327 200 H CB -0.646 29.100 29.762 -0.028 0.000 1.383 200 H HN 0.183 nan 8.280 nan 0.000 0.508 201 L N -0.091 121.079 121.223 -0.089 0.000 2.131 201 L HA -0.092 4.245 4.340 -0.005 0.000 0.210 201 L C 2.175 178.942 176.870 -0.173 0.000 1.092 201 L CA 1.716 56.456 54.840 -0.166 0.000 0.759 201 L CB -0.906 41.122 42.059 -0.051 0.000 0.903 201 L HN 0.206 nan 8.230 nan 0.000 0.435 202 S N -1.029 114.610 115.700 -0.102 0.000 2.355 202 S HA -0.164 4.303 4.470 -0.005 0.000 0.222 202 S C 1.778 176.328 174.600 -0.084 0.000 1.031 202 S CA 1.650 59.797 58.200 -0.090 0.000 0.993 202 S CB -0.589 62.584 63.200 -0.045 0.000 0.859 202 S HN 0.577 nan 8.310 nan 0.000 0.453 203 T N 2.946 117.462 114.554 -0.063 0.000 2.635 203 T HA -0.095 4.252 4.350 -0.005 0.000 0.267 203 T C 1.882 176.535 174.700 -0.078 0.000 1.040 203 T CA 1.263 63.338 62.100 -0.042 0.000 1.156 203 T CB -0.341 68.531 68.868 0.006 0.000 0.863 203 T HN 0.191 nan 8.240 nan 0.000 0.430 204 M N 0.768 120.269 119.600 -0.165 0.000 2.149 204 M HA -0.074 4.403 4.480 -0.005 0.000 0.261 204 M C 2.477 178.702 176.300 -0.125 0.000 1.064 204 M CA 1.168 56.372 55.300 -0.160 0.000 1.102 204 M CB -1.184 31.262 32.600 -0.257 0.000 1.369 204 M HN 0.152 nan 8.290 nan 0.000 0.408 205 V N -0.150 119.654 119.914 -0.184 0.000 2.427 205 V HA -0.259 3.858 4.120 -0.005 0.000 0.248 205 V C 2.430 178.507 176.094 -0.028 0.000 1.051 205 V CA 1.571 63.743 62.300 -0.212 0.000 1.048 205 V CB -0.626 30.975 31.823 -0.369 0.000 0.666 205 V HN 0.450 nan 8.190 nan 0.000 0.456 206 R N 0.050 120.537 120.500 -0.020 0.000 2.066 206 R HA -0.068 4.269 4.340 -0.005 0.000 0.232 206 R C 2.513 178.850 176.300 0.062 0.000 1.131 206 R CA 1.350 57.469 56.100 0.033 0.000 0.955 206 R CB -0.669 29.641 30.300 0.017 0.000 0.851 206 R HN 0.511 nan 8.270 nan 0.000 0.432 207 A N 0.947 123.792 122.820 0.041 0.000 1.903 207 A HA -0.185 4.132 4.320 -0.005 0.000 0.219 207 A C 2.374 180.018 177.584 0.100 0.000 1.191 207 A CA 1.916 53.988 52.037 0.059 0.000 0.638 207 A CB -0.795 18.227 19.000 0.036 0.000 0.823 207 A HN 0.141 nan 8.150 nan 0.000 0.451 208 V N -0.080 119.907 119.914 0.121 0.000 2.407 208 V HA -0.262 3.855 4.120 -0.005 0.000 0.248 208 V C 2.406 178.642 176.094 0.238 0.000 1.055 208 V CA 1.942 64.361 62.300 0.198 0.000 1.049 208 V CB -0.701 31.296 31.823 0.290 0.000 0.662 208 V HN 0.572 nan 8.190 nan 0.000 0.455 209 I N 0.616 121.322 120.570 0.227 0.000 2.163 209 I HA -0.293 3.874 4.170 -0.005 0.000 0.243 209 I C 2.423 178.668 176.117 0.213 0.000 1.085 209 I CA 2.273 63.700 61.300 0.213 0.000 1.347 209 I CB -0.455 37.649 38.000 0.173 0.000 1.044 209 I HN 0.411 nan 8.210 nan 0.000 0.408 210 N N 0.851 119.650 118.700 0.166 0.000 2.106 210 N HA -0.147 4.590 4.740 -0.005 0.000 0.188 210 N C 1.870 177.473 175.510 0.156 0.000 1.029 210 N CA 1.594 54.731 53.050 0.145 0.000 0.848 210 N CB -0.173 38.376 38.487 0.103 0.000 1.007 210 N HN 0.297 nan 8.380 nan 0.000 0.423 211 A N -0.422 122.489 122.820 0.153 0.000 1.903 211 A HA -0.241 4.076 4.320 -0.005 0.000 0.219 211 A C 2.243 179.938 177.584 0.185 0.000 1.191 211 A CA 1.799 53.923 52.037 0.145 0.000 0.638 211 A CB -1.384 17.702 19.000 0.143 0.000 0.823 211 A HN 0.645 nan 8.150 nan 0.000 0.451 212 Y N 0.031 120.404 120.300 0.121 0.000 2.153 212 Y HA -0.045 4.503 4.550 -0.005 0.000 0.289 212 Y C 2.061 178.089 175.900 0.213 0.000 1.127 212 Y CA 1.763 59.950 58.100 0.146 0.000 1.131 212 Y CB -0.239 38.289 38.460 0.114 0.000 0.995 212 Y HN 0.193 nan 8.280 nan 0.000 0.505 213 L N -0.189 121.259 121.223 0.376 0.000 2.131 213 L HA -0.242 4.095 4.340 -0.005 0.000 0.210 213 L C 2.233 179.270 176.870 0.278 0.000 1.092 213 L CA 1.130 56.173 54.840 0.339 0.000 0.759 213 L CB -0.523 41.712 42.059 0.294 0.000 0.903 213 L HN 0.340 nan 8.230 nan 0.000 0.435 214 L N -0.746 120.572 121.223 0.159 0.000 2.313 214 L HA -0.090 4.247 4.340 -0.005 0.000 0.214 214 L C 1.609 178.470 176.870 -0.016 0.000 1.119 214 L CA 0.780 55.665 54.840 0.076 0.000 0.809 214 L CB -0.268 41.823 42.059 0.053 0.000 0.933 214 L HN 0.367 nan 8.230 nan 0.000 0.449 215 N N -0.834 117.843 118.700 -0.038 0.000 2.171 215 N HA -0.027 4.711 4.740 -0.005 0.000 0.212 215 N C 1.529 176.897 175.510 -0.237 0.000 1.184 215 N CA 0.016 52.986 53.050 -0.132 0.000 0.888 215 N CB 0.391 38.837 38.487 -0.068 0.000 1.038 215 N HN 0.504 nan 8.380 nan 0.000 0.517 216 W N 1.808 122.890 121.300 -0.364 0.000 2.374 216 W HA 0.007 4.664 4.660 -0.005 0.000 0.288 216 W C 1.195 177.554 176.519 -0.266 0.000 1.218 216 W CA 0.324 57.369 57.345 -0.501 0.000 1.245 216 W CB -0.600 28.441 29.460 -0.697 0.000 1.126 216 W HN -0.095 nan 8.180 nan 0.000 0.545 217 K N 1.051 120.746 120.400 -1.174 0.000 2.026 217 K HA -0.146 4.171 4.320 -0.005 0.000 0.208 217 K C 2.268 178.570 176.600 -0.496 0.000 1.048 217 K CA 1.968 57.580 56.287 -1.126 0.000 0.929 217 K CB -0.175 31.660 32.500 -1.108 0.000 0.713 217 K HN -0.003 nan 8.250 nan 0.000 0.439 218 K N 0.430 120.607 120.400 -0.371 0.000 2.365 218 K HA 0.031 4.348 4.320 -0.005 0.000 0.197 218 K C 1.899 178.403 176.600 -0.160 0.000 1.042 218 K CA 0.390 56.540 56.287 -0.229 0.000 0.987 218 K CB 0.154 32.539 32.500 -0.191 0.000 0.779 218 K HN 0.128 nan 8.250 nan 0.000 0.484 219 L N 0.806 121.943 121.223 -0.144 0.000 2.131 219 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 219 L C 2.037 178.888 176.870 -0.030 0.000 1.092 219 L CA 0.766 55.564 54.840 -0.070 0.000 0.759 219 L CB -0.317 41.718 42.059 -0.041 0.000 0.903 219 L HN 0.143 nan 8.230 nan 0.000 0.435 220 I N -1.368 119.191 120.570 -0.019 0.000 2.429 220 I HA -0.049 4.118 4.170 -0.005 0.000 0.247 220 I C 0.913 177.019 176.117 -0.018 0.000 1.099 220 I CA 0.930 62.244 61.300 0.024 0.000 1.422 220 I CB -0.619 37.439 38.000 0.097 0.000 1.112 220 I HN 0.222 nan 8.210 nan 0.000 0.430 221 Q N 1.943 121.701 119.800 -0.071 0.000 2.571 221 Q HA 0.279 4.616 4.340 -0.005 0.000 0.243 221 Q C -1.893 174.033 176.000 -0.125 0.000 1.055 221 Q CA -1.727 54.024 55.803 -0.087 0.000 0.815 221 Q CB 1.315 29.992 28.738 -0.102 0.000 1.151 221 Q HN 0.232 nan 8.270 nan 0.000 0.519 222 P HA 0.067 nan 4.420 nan 0.000 0.249 222 P C -0.243 176.976 177.300 -0.134 0.000 1.229 222 P CA 0.337 63.365 63.100 -0.120 0.000 0.788 222 P CB 0.768 32.407 31.700 -0.103 0.000 1.072 223 R N -1.311 119.086 120.500 -0.172 0.000 2.604 223 R HA 0.532 4.869 4.340 -0.005 0.000 0.281 223 R C -0.826 175.243 176.300 -0.384 0.000 1.020 223 R CA -0.406 55.547 56.100 -0.245 0.000 0.899 223 R CB 1.886 32.041 30.300 -0.242 0.000 1.205 223 R HN -0.236 nan 8.270 nan 0.000 0.450 224 T N 2.271 116.623 114.554 -0.337 0.000 2.797 224 T HA 0.276 4.623 4.350 -0.005 0.000 0.279 224 T C -0.457 174.050 174.700 -0.322 0.000 0.991 224 T CA -0.687 61.208 62.100 -0.342 0.000 0.979 224 T CB 0.673 69.439 68.868 -0.169 0.000 0.943 224 T HN 0.397 nan 8.240 nan 0.000 0.444 225 H N 4.279 123.337 119.070 -0.019 0.000 2.820 225 H HA 0.217 4.770 4.556 -0.005 0.000 0.248 225 H C 0.282 175.609 175.328 -0.001 0.000 1.714 225 H CA -0.433 55.607 56.048 -0.013 0.000 1.334 225 H CB -0.448 29.304 29.762 -0.017 0.000 1.693 225 H HN 0.454 nan 8.280 nan 0.000 0.548 226 L N 0.224 121.485 121.223 0.063 0.000 2.315 226 L HA 0.265 4.602 4.340 -0.005 0.000 0.283 226 L C 0.164 177.097 176.870 0.105 0.000 1.089 226 L CA -0.616 54.263 54.840 0.065 0.000 0.833 226 L CB 0.601 42.681 42.059 0.036 0.000 1.170 226 L HN 0.157 nan 8.230 nan 0.000 0.442 227 D N 1.698 122.162 120.400 0.107 0.000 2.463 227 D HA 0.064 4.701 4.640 -0.005 0.000 0.224 227 D C 1.040 177.448 176.300 0.180 0.000 1.174 227 D CA -0.327 53.763 54.000 0.149 0.000 0.829 227 D CB 0.455 41.305 40.800 0.084 0.000 0.993 227 D HN 0.367 nan 8.370 nan 0.000 0.497 228 V N 0.048 120.034 119.914 0.121 0.000 3.217 228 V HA -0.022 4.095 4.120 -0.005 0.000 0.264 228 V C 1.950 178.056 176.094 0.021 0.000 1.135 228 V CA 0.799 63.136 62.300 0.062 0.000 1.142 228 V CB -0.598 31.242 31.823 0.028 0.000 0.754 228 V HN 0.358 nan 8.190 nan 0.000 0.484 229 L N -1.691 119.527 121.223 -0.009 0.000 2.477 229 L HA 0.217 4.554 4.340 -0.005 0.000 0.220 229 L C 0.417 177.073 176.870 -0.356 0.000 1.106 229 L CA 0.472 55.163 54.840 -0.249 0.000 0.851 229 L CB -0.064 41.711 42.059 -0.473 0.000 0.994 229 L HN 0.307 nan 8.230 nan 0.000 0.462 230 Y N -0.685 119.616 120.300 0.001 0.000 2.468 230 Y HA 0.677 5.224 4.550 -0.005 0.000 0.342 230 Y C 0.266 176.166 175.900 0.000 0.000 1.021 230 Y CA -0.836 57.265 58.100 0.001 0.000 1.079 230 Y CB 1.620 40.081 38.460 0.002 0.000 1.226 230 Y HN -0.147 nan 8.280 nan 0.000 0.460 231 R N 0.000 120.592 120.500 0.154 0.000 2.786 231 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 231 R CA 0.000 56.152 56.100 0.087 0.000 0.921 231 R CB 0.000 30.328 30.300 0.047 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535