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 3ez4_1_I DATA FIRST_RESID -2 DATA SEQUENCE HHHMVTVPKL QAMREAGEKI AMLTSYDASF AALLDRANVD VQLIGDSLGN DATA SEQUENCE VLQGQATTLP VTLDDIAYHT ACVARAQPRG LVVADLPFGT YGTPADAFAS DATA SEQUENCE AVKLMRAGAQ MVKLEGGEWL AETVRFLVER AVPVCAHVGL XXXXXXXXXX DATA SEQUENCE XXXXXXXXAG AAQLLRDARA VEEAGAQLIV LEAVPTLVAA EVTRELSIPT DATA SEQUENCE IGIGAGAECS GQVLVLHDML GVFPGKRPRF VKDFMQGQPS IFAAVEAYVR DATA SEQUENCE AVKDGSFPGP EHSF 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.304 175.328 -0.041 0.000 0.993 -2 H CA 0.000 56.018 56.048 -0.051 0.000 1.023 -2 H CB 0.000 29.779 29.762 0.029 0.000 1.292 -1 H N -0.048 119.021 119.070 -0.002 0.000 2.524 -1 H HA 0.018 4.576 4.556 0.003 0.000 0.282 -1 H C 1.869 177.196 175.328 -0.001 0.000 1.016 -1 H CA 1.735 57.782 56.048 -0.002 0.000 1.270 -1 H CB -1.381 28.380 29.762 -0.002 0.000 1.394 -1 H HN 0.990 nan 8.280 nan 0.000 0.568 0 H N 0.976 119.887 119.070 -0.265 0.000 2.521 0 H HA 0.227 4.785 4.556 0.004 0.000 0.286 0 H C 1.288 176.583 175.328 -0.055 0.000 1.034 0 H CA 0.804 56.770 56.048 -0.135 0.000 1.278 0 H CB -0.143 29.511 29.762 -0.180 0.000 1.386 0 H HN 0.144 nan 8.280 nan 0.000 0.567 1 M N 1.292 120.865 119.600 -0.044 0.000 2.211 1 M HA 0.289 4.771 4.480 0.004 0.000 0.356 1 M C -0.335 175.962 176.300 -0.005 0.000 1.216 1 M CA -0.758 54.529 55.300 -0.023 0.000 1.134 1 M CB 1.345 33.933 32.600 -0.021 0.000 1.564 1 M HN 0.137 nan 8.290 nan 0.000 0.463 2 V N 3.813 123.724 119.914 -0.005 0.000 2.470 2 V HA 0.319 4.441 4.120 0.004 0.000 0.276 2 V C 0.785 176.878 176.094 -0.001 0.000 1.040 2 V CA -0.275 62.024 62.300 -0.001 0.000 1.008 2 V CB 0.439 32.261 31.823 -0.002 0.000 0.990 2 V HN 1.024 nan 8.190 nan 0.000 0.477 3 T N 1.257 115.812 114.554 0.001 0.000 2.926 3 T HA 0.515 4.868 4.350 0.004 0.000 0.289 3 T C 0.923 175.622 174.700 -0.001 0.000 1.054 3 T CA -0.574 61.526 62.100 0.001 0.000 1.015 3 T CB 1.678 70.549 68.868 0.005 0.000 1.167 3 T HN 0.073 nan 8.240 nan 0.000 0.526 4 V N 0.938 120.851 119.914 -0.002 0.000 2.407 4 V HA -0.008 4.114 4.120 0.004 0.000 0.248 4 V C -0.728 175.363 176.094 -0.005 0.000 1.055 4 V CA 1.277 63.574 62.300 -0.005 0.000 1.049 4 V CB -1.858 29.962 31.823 -0.005 0.000 0.662 4 V HN 0.708 nan 8.190 nan 0.000 0.455 5 P HA -0.113 nan 4.420 nan 0.000 0.218 5 P C 1.554 178.853 177.300 -0.002 0.000 1.149 5 P CA 1.258 64.357 63.100 -0.002 0.000 0.817 5 P CB -0.058 31.642 31.700 0.000 0.000 0.785 6 K N -0.796 119.605 120.400 0.001 0.000 2.217 6 K HA -0.007 4.315 4.320 0.004 0.000 0.202 6 K C 1.925 178.523 176.600 -0.003 0.000 1.051 6 K CA 0.881 57.169 56.287 0.002 0.000 0.952 6 K CB -0.464 32.040 32.500 0.006 0.000 0.736 6 K HN 0.214 nan 8.250 nan 0.000 0.453 7 L N 0.593 121.812 121.223 -0.006 0.000 2.072 7 L HA -0.162 4.180 4.340 0.004 0.000 0.205 7 L C 2.662 179.525 176.870 -0.012 0.000 1.079 7 L CA 0.909 55.743 54.840 -0.010 0.000 0.752 7 L CB -0.292 41.759 42.059 -0.012 0.000 0.906 7 L HN 0.135 nan 8.230 nan 0.000 0.436 8 Q N 0.582 120.375 119.800 -0.011 0.000 2.084 8 Q HA -0.182 4.161 4.340 0.004 0.000 0.202 8 Q C 2.172 178.165 176.000 -0.011 0.000 0.978 8 Q CA 2.103 57.899 55.803 -0.012 0.000 0.844 8 Q CB -0.230 28.502 28.738 -0.011 0.000 0.898 8 Q HN 0.430 nan 8.270 nan 0.000 0.426 9 A N -0.226 122.589 122.820 -0.008 0.000 1.969 9 A HA -0.149 4.173 4.320 0.004 0.000 0.218 9 A C 2.071 179.650 177.584 -0.009 0.000 1.169 9 A CA 1.579 53.611 52.037 -0.007 0.000 0.635 9 A CB -0.504 18.494 19.000 -0.004 0.000 0.810 9 A HN 0.509 nan 8.150 nan 0.000 0.445 10 M N -1.266 118.328 119.600 -0.010 0.000 2.132 10 M HA -0.131 4.351 4.480 0.004 0.000 0.263 10 M C 2.329 178.620 176.300 -0.016 0.000 1.065 10 M CA 1.885 57.178 55.300 -0.013 0.000 1.122 10 M CB -0.294 32.297 32.600 -0.014 0.000 1.365 10 M HN 0.545 nan 8.290 nan 0.000 0.411 11 R N 0.792 121.282 120.500 -0.017 0.000 2.080 11 R HA -0.176 4.166 4.340 0.004 0.000 0.236 11 R C 1.952 178.243 176.300 -0.016 0.000 1.137 11 R CA 1.818 57.907 56.100 -0.019 0.000 0.943 11 R CB -0.165 30.123 30.300 -0.019 0.000 0.846 11 R HN 0.259 nan 8.270 nan 0.000 0.431 12 E N 0.591 120.783 120.200 -0.014 0.000 2.058 12 E HA -0.186 4.167 4.350 0.004 0.000 0.194 12 E C 1.893 178.486 176.600 -0.011 0.000 0.997 12 E CA 1.547 57.940 56.400 -0.012 0.000 0.801 12 E CB -0.475 29.219 29.700 -0.010 0.000 0.746 12 E HN 0.548 nan 8.360 nan 0.000 0.450 13 A N 0.197 123.010 122.820 -0.011 0.000 2.239 13 A HA 0.177 4.499 4.320 0.004 0.000 0.209 13 A C 1.774 179.351 177.584 -0.012 0.000 1.171 13 A CA 1.260 53.290 52.037 -0.010 0.000 0.768 13 A CB -0.564 18.430 19.000 -0.009 0.000 0.790 13 A HN 0.335 nan 8.150 nan 0.000 0.478 14 G N -0.679 108.113 108.800 -0.014 0.000 2.155 14 G HA2 -0.303 3.659 3.960 0.004 0.000 0.257 14 G HA3 -0.303 3.659 3.960 0.004 0.000 0.257 14 G C 0.025 174.914 174.900 -0.018 0.000 0.983 14 G CA 0.485 45.575 45.100 -0.016 0.000 0.676 14 G HN 0.817 nan 8.290 nan 0.000 0.528 15 E N 0.942 121.131 120.200 -0.019 0.000 2.180 15 E HA 0.367 4.719 4.350 0.004 0.000 0.283 15 E C 0.391 176.974 176.600 -0.028 0.000 1.061 15 E CA -0.782 55.605 56.400 -0.022 0.000 0.861 15 E CB 0.338 30.027 29.700 -0.018 0.000 1.056 15 E HN 0.041 nan 8.360 nan 0.000 0.407 16 K N 3.946 124.325 120.400 -0.035 0.000 2.382 16 K HA 0.194 4.516 4.320 0.004 0.000 0.275 16 K C 0.093 176.664 176.600 -0.048 0.000 1.009 16 K CA -0.061 56.200 56.287 -0.043 0.000 0.970 16 K CB 0.520 32.989 32.500 -0.052 0.000 0.934 16 K HN 0.551 nan 8.250 nan 0.000 0.479 17 I N 1.768 122.313 120.570 -0.042 0.000 2.342 17 I HA 0.152 4.325 4.170 0.004 0.000 0.291 17 I C 0.212 176.307 176.117 -0.037 0.000 1.010 17 I CA -0.470 60.809 61.300 -0.034 0.000 1.308 17 I CB 1.375 39.360 38.000 -0.024 0.000 1.400 17 I HN 0.475 nan 8.210 nan 0.000 0.488 18 A N 8.393 131.193 122.820 -0.033 0.000 2.258 18 A HA 0.717 5.039 4.320 0.004 0.000 0.316 18 A C -0.512 177.121 177.584 0.082 0.000 1.279 18 A CA -0.515 51.515 52.037 -0.012 0.000 0.876 18 A CB 0.851 19.794 19.000 -0.096 0.000 1.170 18 A HN 0.791 nan 8.150 nan 0.000 0.520 19 M N 3.436 123.124 119.600 0.147 0.000 2.465 19 M HA 0.758 5.240 4.480 0.004 0.000 0.316 19 M C -1.998 174.349 176.300 0.078 0.000 1.121 19 M CA -0.677 54.675 55.300 0.085 0.000 0.934 19 M CB 1.554 34.174 32.600 0.034 0.000 1.692 19 M HN 0.642 nan 8.290 nan 0.000 0.444 20 L N 2.183 123.384 121.223 -0.037 0.000 2.434 20 L HA 0.521 4.864 4.340 0.004 0.000 0.260 20 L C -0.097 176.673 176.870 -0.167 0.000 0.983 20 L CA -0.892 53.856 54.840 -0.154 0.000 0.820 20 L CB 2.823 44.743 42.059 -0.231 0.000 1.361 20 L HN 0.824 nan 8.230 nan 0.000 0.410 21 T N -0.858 113.571 114.554 -0.208 0.000 2.900 21 T HA 0.404 4.756 4.350 0.004 0.000 0.307 21 T C -0.096 174.277 174.700 -0.546 0.000 1.065 21 T CA -0.382 61.500 62.100 -0.364 0.000 1.105 21 T CB 1.501 70.175 68.868 -0.323 0.000 0.979 21 T HN 0.537 nan 8.240 nan 0.000 0.544 22 S N 1.538 116.757 115.700 -0.802 0.000 2.543 22 S HA 0.534 5.006 4.470 0.004 0.000 0.273 22 S C -1.397 172.855 174.600 -0.579 0.000 1.152 22 S CA -0.804 57.069 58.200 -0.545 0.000 0.910 22 S CB 0.873 63.948 63.200 -0.207 0.000 1.105 22 S HN 0.771 nan 8.310 nan 0.000 0.465 23 Y N 1.922 122.276 120.300 0.090 0.000 2.666 23 Y HA 0.313 4.865 4.550 0.004 0.000 0.260 23 Y C -0.003 176.034 175.900 0.227 0.000 1.089 23 Y CA -0.447 57.723 58.100 0.115 0.000 1.246 23 Y CB 0.499 38.947 38.460 -0.019 0.000 1.353 23 Y HN 0.768 nan 8.280 nan 0.000 0.558 24 D N -1.731 118.855 120.400 0.309 0.000 2.643 24 D HA 0.576 5.218 4.640 0.004 0.000 0.283 24 D C 0.708 177.097 176.300 0.148 0.000 1.242 24 D CA -0.409 53.728 54.000 0.228 0.000 0.863 24 D CB 0.930 41.903 40.800 0.288 0.000 1.382 24 D HN -0.109 nan 8.370 nan 0.000 0.444 25 A N 0.111 122.974 122.820 0.072 0.000 1.968 25 A HA -0.025 4.298 4.320 0.004 0.000 0.217 25 A C 1.927 179.516 177.584 0.008 0.000 1.169 25 A CA 1.645 53.698 52.037 0.026 0.000 0.638 25 A CB -0.905 18.091 19.000 -0.007 0.000 0.812 25 A HN 0.418 nan 8.150 nan 0.000 0.446 26 S N -0.786 114.904 115.700 -0.017 0.000 2.355 26 S HA -0.048 4.424 4.470 0.004 0.000 0.222 26 S C 1.589 176.084 174.600 -0.175 0.000 1.031 26 S CA 1.345 59.464 58.200 -0.136 0.000 0.993 26 S CB -0.482 62.570 63.200 -0.247 0.000 0.859 26 S HN 0.544 nan 8.310 nan 0.000 0.453 27 F N 1.899 121.859 119.950 0.017 0.000 2.186 27 F HA 0.050 4.579 4.527 0.004 0.000 0.299 27 F C 2.537 178.333 175.800 -0.006 0.000 1.090 27 F CA 0.649 58.651 58.000 0.003 0.000 1.307 27 F CB -0.830 38.168 39.000 -0.003 0.000 1.019 27 F HN 0.162 nan 8.300 nan 0.000 0.489 28 A N 0.058 122.969 122.820 0.152 0.000 1.940 28 A HA -0.114 4.209 4.320 0.004 0.000 0.219 28 A C 2.413 180.024 177.584 0.045 0.000 1.176 28 A CA 1.829 53.910 52.037 0.074 0.000 0.631 28 A CB -1.258 17.770 19.000 0.047 0.000 0.814 28 A HN 0.309 nan 8.150 nan 0.000 0.446 29 A N -0.419 122.415 122.820 0.023 0.000 1.898 29 A HA -0.015 4.307 4.320 0.004 0.000 0.216 29 A C 2.216 179.814 177.584 0.024 0.000 1.181 29 A CA 1.452 53.491 52.037 0.004 0.000 0.620 29 A CB -0.579 18.404 19.000 -0.029 0.000 0.819 29 A HN 0.668 nan 8.150 nan 0.000 0.442 30 L N -1.026 120.218 121.223 0.035 0.000 2.056 30 L HA -0.114 4.228 4.340 0.004 0.000 0.207 30 L C 2.196 179.168 176.870 0.170 0.000 1.078 30 L CA 1.120 56.021 54.840 0.101 0.000 0.749 30 L CB -0.228 41.884 42.059 0.088 0.000 0.901 30 L HN 0.278 nan 8.230 nan 0.000 0.433 31 L N 0.264 121.563 121.223 0.126 0.000 2.079 31 L HA -0.260 4.082 4.340 0.004 0.000 0.210 31 L C 2.119 179.039 176.870 0.083 0.000 1.081 31 L CA 1.972 56.866 54.840 0.090 0.000 0.752 31 L CB -0.914 41.173 42.059 0.047 0.000 0.896 31 L HN 0.371 nan 8.230 nan 0.000 0.433 32 D N -1.051 119.391 120.400 0.071 0.000 2.149 32 D HA -0.167 4.475 4.640 0.004 0.000 0.201 32 D C 2.419 178.767 176.300 0.081 0.000 0.972 32 D CA 0.656 54.688 54.000 0.053 0.000 0.835 32 D CB 0.093 40.910 40.800 0.029 0.000 0.966 32 D HN 0.069 nan 8.370 nan 0.000 0.476 33 R N -0.190 120.377 120.500 0.111 0.000 2.120 33 R HA -0.021 4.321 4.340 0.004 0.000 0.234 33 R C 1.681 178.180 176.300 0.331 0.000 1.123 33 R CA 1.294 57.488 56.100 0.157 0.000 0.975 33 R CB -0.171 30.171 30.300 0.070 0.000 0.866 33 R HN 0.136 nan 8.270 nan 0.000 0.446 34 A N 0.284 123.310 122.820 0.343 0.000 2.252 34 A HA 0.028 4.350 4.320 0.004 0.000 0.207 34 A C 0.009 177.620 177.584 0.045 0.000 1.194 34 A CA 0.588 52.705 52.037 0.134 0.000 0.809 34 A CB -0.536 18.420 19.000 -0.073 0.000 0.814 34 A HN 0.705 nan 8.150 nan 0.000 0.482 35 N N -1.601 117.140 118.700 0.068 0.000 2.754 35 N HA -0.133 4.610 4.740 0.004 0.000 0.248 35 N C -0.450 175.068 175.510 0.013 0.000 1.093 35 N CA 0.381 53.450 53.050 0.032 0.000 0.699 35 N CB -1.556 36.944 38.487 0.021 0.000 1.016 35 N HN 0.226 nan 8.380 nan 0.000 0.552 36 V N 0.790 120.717 119.914 0.022 0.000 2.585 36 V HA -0.059 4.064 4.120 0.004 0.000 0.296 36 V C 1.388 177.490 176.094 0.014 0.000 1.035 36 V CA 0.405 62.719 62.300 0.024 0.000 1.084 36 V CB 1.015 32.855 31.823 0.028 0.000 0.953 36 V HN 0.267 nan 8.190 nan 0.000 0.483 37 D N 2.936 123.342 120.400 0.010 0.000 2.137 37 D HA 0.007 4.649 4.640 0.004 0.000 0.202 37 D C 0.252 176.552 176.300 -0.000 0.000 0.970 37 D CA 1.253 55.254 54.000 0.002 0.000 0.837 37 D CB 0.459 41.256 40.800 -0.005 0.000 0.981 37 D HN 0.375 nan 8.370 nan 0.000 0.475 38 V N 1.080 120.995 119.914 0.001 0.000 2.686 38 V HA 0.240 4.362 4.120 0.004 0.000 0.306 38 V C -0.671 175.412 176.094 -0.019 0.000 1.065 38 V CA -0.818 61.477 62.300 -0.009 0.000 0.894 38 V CB 2.413 34.229 31.823 -0.011 0.000 1.004 38 V HN -0.107 nan 8.190 nan 0.000 0.424 39 Q N 3.396 123.177 119.800 -0.030 0.000 2.333 39 Q HA 0.624 4.966 4.340 0.004 0.000 0.265 39 Q C -1.234 174.726 176.000 -0.066 0.000 0.989 39 Q CA -0.779 54.988 55.803 -0.059 0.000 0.842 39 Q CB 2.833 31.539 28.738 -0.052 0.000 1.262 39 Q HN 0.602 nan 8.270 nan 0.000 0.451 40 L N 3.816 124.980 121.223 -0.098 0.000 2.287 40 L HA 0.433 4.775 4.340 0.004 0.000 0.287 40 L C -1.145 175.657 176.870 -0.114 0.000 1.022 40 L CA -0.352 54.444 54.840 -0.073 0.000 0.814 40 L CB 0.993 43.022 42.059 -0.050 0.000 1.217 40 L HN 0.546 nan 8.230 nan 0.000 0.420 41 I N 6.088 126.643 120.570 -0.025 0.000 2.243 41 I HA 0.400 4.572 4.170 0.004 0.000 0.297 41 I C 0.999 177.203 176.117 0.145 0.000 1.161 41 I CA 0.384 61.722 61.300 0.062 0.000 1.298 41 I CB 0.178 38.255 38.000 0.129 0.000 1.475 41 I HN 0.730 nan 8.210 nan 0.000 0.561 42 G N 2.900 111.823 108.800 0.205 0.000 2.488 42 G HA2 0.306 4.268 3.960 0.004 0.000 0.318 42 G HA3 0.306 4.268 3.960 0.004 0.000 0.318 42 G C 0.471 175.503 174.900 0.221 0.000 1.188 42 G CA -0.469 44.753 45.100 0.203 0.000 0.944 42 G HN 0.648 nan 8.290 nan 0.000 0.495 43 D N -1.266 119.231 120.400 0.162 0.000 2.363 43 D HA -0.126 4.516 4.640 0.004 0.000 0.226 43 D C 2.145 178.485 176.300 0.066 0.000 1.020 43 D CA 0.926 54.994 54.000 0.113 0.000 0.892 43 D CB -0.153 40.721 40.800 0.123 0.000 0.900 43 D HN 0.303 nan 8.370 nan 0.000 0.531 44 S N 0.719 116.477 115.700 0.098 0.000 2.440 44 S HA -0.260 4.213 4.470 0.004 0.000 0.240 44 S C 1.958 176.491 174.600 -0.112 0.000 1.014 44 S CA 1.054 59.285 58.200 0.052 0.000 0.980 44 S CB -0.966 62.323 63.200 0.148 0.000 0.775 44 S HN 0.500 nan 8.310 nan 0.000 0.499 45 L N 1.200 122.281 121.223 -0.237 0.000 2.191 45 L HA 0.272 4.614 4.340 0.004 0.000 0.212 45 L C 2.290 178.968 176.870 -0.320 0.000 1.103 45 L CA 1.564 56.060 54.840 -0.574 0.000 0.769 45 L CB -1.670 39.941 42.059 -0.746 0.000 0.908 45 L HN 0.213 nan 8.230 nan 0.000 0.438 46 G N 0.200 108.907 108.800 -0.156 0.000 2.469 46 G HA2 -0.323 3.639 3.960 0.004 0.000 0.219 46 G HA3 -0.323 3.639 3.960 0.004 0.000 0.219 46 G C 1.300 176.140 174.900 -0.100 0.000 1.150 46 G CA 1.337 46.382 45.100 -0.091 0.000 0.763 46 G HN 0.644 nan 8.290 nan 0.000 0.561 47 N N -0.109 118.528 118.700 -0.106 0.000 2.182 47 N HA -0.008 4.734 4.740 0.004 0.000 0.186 47 N C 2.344 177.764 175.510 -0.150 0.000 1.036 47 N CA 1.507 54.500 53.050 -0.095 0.000 0.850 47 N CB -0.194 38.258 38.487 -0.058 0.000 1.010 47 N HN 0.280 nan 8.380 nan 0.000 0.432 48 V N -0.736 119.033 119.914 -0.243 0.000 2.591 48 V HA 0.031 4.154 4.120 0.004 0.000 0.249 48 V C 1.642 177.480 176.094 -0.426 0.000 1.053 48 V CA 1.285 63.368 62.300 -0.363 0.000 1.068 48 V CB -0.653 30.863 31.823 -0.512 0.000 0.689 48 V HN 0.216 nan 8.190 nan 0.000 0.462 49 L N -0.657 120.309 121.223 -0.428 0.000 2.262 49 L HA 0.109 4.451 4.340 0.004 0.000 0.197 49 L C 2.852 179.629 176.870 -0.156 0.000 1.073 49 L CA 1.112 55.767 54.840 -0.308 0.000 0.800 49 L CB -0.467 41.351 42.059 -0.401 0.000 0.987 49 L HN 0.238 nan 8.230 nan 0.000 0.470 50 Q N 0.067 119.782 119.800 -0.142 0.000 2.389 50 Q HA 0.067 4.409 4.340 0.004 0.000 0.204 50 Q C 1.122 177.089 176.000 -0.056 0.000 0.944 50 Q CA 0.645 56.406 55.803 -0.070 0.000 0.908 50 Q CB 0.351 29.057 28.738 -0.052 0.000 1.002 50 Q HN 0.629 nan 8.270 nan 0.000 0.493 51 G N 1.179 109.936 108.800 -0.072 0.000 2.147 51 G HA2 -0.231 3.731 3.960 0.004 0.000 0.244 51 G HA3 -0.231 3.731 3.960 0.004 0.000 0.244 51 G C -0.073 174.804 174.900 -0.038 0.000 1.005 51 G CA -0.067 45.003 45.100 -0.050 0.000 0.713 51 G HN 0.179 nan 8.290 nan 0.000 0.515 52 Q N -0.923 118.852 119.800 -0.042 0.000 2.260 52 Q HA 0.662 5.005 4.340 0.004 0.000 0.238 52 Q C 1.532 177.514 176.000 -0.030 0.000 0.948 52 Q CA 0.050 55.834 55.803 -0.031 0.000 0.895 52 Q CB 1.339 30.060 28.738 -0.028 0.000 1.218 52 Q HN 0.520 nan 8.270 nan 0.000 0.470 53 A N 1.158 123.963 122.820 -0.025 0.000 1.968 53 A HA -0.039 4.283 4.320 0.004 0.000 0.217 53 A C 1.071 178.639 177.584 -0.026 0.000 1.169 53 A CA 1.731 53.754 52.037 -0.024 0.000 0.638 53 A CB -0.056 18.931 19.000 -0.022 0.000 0.812 53 A HN 0.778 nan 8.150 nan 0.000 0.446 54 T N -5.226 109.309 114.554 -0.031 0.000 2.831 54 T HA 0.429 4.781 4.350 0.004 0.000 0.287 54 T C 0.597 175.279 174.700 -0.030 0.000 1.070 54 T CA 0.350 62.429 62.100 -0.035 0.000 1.010 54 T CB 1.173 70.007 68.868 -0.056 0.000 1.264 54 T HN 0.304 nan 8.240 nan 0.000 0.532 55 T N -0.823 113.715 114.554 -0.026 0.000 3.107 55 T HA 0.241 4.593 4.350 0.004 0.000 0.249 55 T C 1.748 176.451 174.700 0.006 0.000 1.096 55 T CA -0.097 62.001 62.100 -0.003 0.000 1.012 55 T CB -0.679 68.202 68.868 0.021 0.000 0.977 55 T HN 0.493 nan 8.240 nan 0.000 0.527 56 L N 0.701 121.901 121.223 -0.038 0.000 2.201 56 L HA 0.083 4.425 4.340 0.004 0.000 0.212 56 L C -0.420 176.487 176.870 0.060 0.000 1.105 56 L CA 0.799 55.624 54.840 -0.026 0.000 0.775 56 L CB -1.386 40.575 42.059 -0.163 0.000 0.913 56 L HN 0.238 nan 8.230 nan 0.000 0.440 57 P HA -0.047 nan 4.420 nan 0.000 0.226 57 P C 0.382 177.717 177.300 0.059 0.000 1.153 57 P CA 0.560 63.686 63.100 0.043 0.000 0.777 57 P CB 0.025 31.735 31.700 0.017 0.000 0.794 58 V N 1.409 121.363 119.914 0.066 0.000 2.540 58 V HA 0.040 4.163 4.120 0.004 0.000 0.297 58 V C 1.095 177.249 176.094 0.100 0.000 1.024 58 V CA 0.392 62.739 62.300 0.077 0.000 1.105 58 V CB -0.089 31.779 31.823 0.074 0.000 0.938 58 V HN 0.225 nan 8.190 nan 0.000 0.482 59 T N 2.684 117.292 114.554 0.090 0.000 2.927 59 T HA 0.447 4.799 4.350 0.004 0.000 0.281 59 T C 0.852 175.610 174.700 0.098 0.000 0.998 59 T CA -0.712 61.438 62.100 0.083 0.000 1.019 59 T CB 1.472 70.376 68.868 0.059 0.000 1.061 59 T HN 0.283 nan 8.240 nan 0.000 0.518 60 L N 0.614 121.888 121.223 0.084 0.000 2.046 60 L HA 0.003 4.345 4.340 0.004 0.000 0.208 60 L C 1.977 178.902 176.870 0.090 0.000 1.077 60 L CA 1.924 56.816 54.840 0.087 0.000 0.747 60 L CB -0.975 41.123 42.059 0.066 0.000 0.896 60 L HN 0.723 nan 8.230 nan 0.000 0.432 61 D N -0.296 120.148 120.400 0.074 0.000 2.123 61 D HA -0.186 4.457 4.640 0.004 0.000 0.196 61 D C 1.774 178.144 176.300 0.117 0.000 0.992 61 D CA 1.376 55.421 54.000 0.075 0.000 0.833 61 D CB -0.140 40.683 40.800 0.039 0.000 0.954 61 D HN 0.411 nan 8.370 nan 0.000 0.455 62 D N 0.097 120.575 120.400 0.129 0.000 2.097 62 D HA -0.100 4.542 4.640 0.004 0.000 0.197 62 D C 2.208 178.705 176.300 0.328 0.000 0.984 62 D CA 0.369 54.498 54.000 0.216 0.000 0.826 62 D CB -0.146 40.767 40.800 0.188 0.000 0.973 62 D HN 0.178 nan 8.370 nan 0.000 0.460 63 I N 1.328 122.040 120.570 0.237 0.000 2.226 63 I HA -0.194 3.979 4.170 0.004 0.000 0.245 63 I C 2.454 178.694 176.117 0.204 0.000 1.100 63 I CA 0.716 62.155 61.300 0.233 0.000 1.374 63 I CB -1.276 36.824 38.000 0.167 0.000 1.057 63 I HN -0.114 nan 8.210 nan 0.000 0.413 64 A N 0.030 122.944 122.820 0.157 0.000 1.972 64 A HA -0.275 4.047 4.320 0.004 0.000 0.219 64 A C 2.350 180.009 177.584 0.125 0.000 1.169 64 A CA 1.521 53.628 52.037 0.117 0.000 0.635 64 A CB -1.003 18.051 19.000 0.090 0.000 0.810 64 A HN 0.505 nan 8.150 nan 0.000 0.446 65 Y N -0.129 120.175 120.300 0.007 0.000 2.184 65 Y HA -0.179 4.374 4.550 0.004 0.000 0.290 65 Y C 2.471 178.299 175.900 -0.120 0.000 1.129 65 Y CA 2.051 60.097 58.100 -0.091 0.000 1.144 65 Y CB -0.376 37.978 38.460 -0.176 0.000 0.995 65 Y HN 0.476 nan 8.280 nan 0.000 0.513 66 H N -1.174 117.933 119.070 0.063 0.000 2.428 66 H HA -0.072 4.486 4.556 0.005 0.000 0.296 66 H C 2.037 177.360 175.328 -0.008 0.000 1.062 66 H CA 1.675 57.722 56.048 -0.002 0.000 1.350 66 H CB -0.396 29.473 29.762 0.179 0.000 1.403 66 H HN 0.361 nan 8.280 nan 0.000 0.533 67 T N 0.980 115.606 114.554 0.121 0.000 2.746 67 T HA -0.113 4.239 4.350 0.004 0.000 0.267 67 T C 2.339 177.039 174.700 -0.000 0.000 1.039 67 T CA 1.200 63.337 62.100 0.062 0.000 1.142 67 T CB -0.323 68.583 68.868 0.063 0.000 0.866 67 T HN 0.439 nan 8.240 nan 0.000 0.444 68 A N 0.439 123.233 122.820 -0.043 0.000 1.933 68 A HA -0.110 4.213 4.320 0.004 0.000 0.218 68 A C 2.687 180.208 177.584 -0.106 0.000 1.175 68 A CA 1.395 53.389 52.037 -0.071 0.000 0.628 68 A CB -1.257 17.697 19.000 -0.076 0.000 0.814 68 A HN 0.634 nan 8.150 nan 0.000 0.444 69 C N -1.462 117.733 119.300 -0.174 0.000 2.453 69 C HA -0.049 4.413 4.460 0.004 0.000 0.277 69 C C 2.737 177.700 174.990 -0.045 0.000 1.262 69 C CA 1.031 59.959 59.018 -0.149 0.000 1.718 69 C CB -1.203 26.419 27.740 -0.197 0.000 2.031 69 C HN 0.459 nan 8.230 nan 0.000 0.480 70 V N 1.382 121.293 119.914 -0.006 0.000 2.307 70 V HA -0.190 3.933 4.120 0.004 0.000 0.245 70 V C 2.727 178.819 176.094 -0.003 0.000 1.045 70 V CA 2.218 64.526 62.300 0.013 0.000 1.024 70 V CB -1.267 30.570 31.823 0.024 0.000 0.651 70 V HN 0.586 nan 8.190 nan 0.000 0.449 71 A N -0.169 122.645 122.820 -0.010 0.000 1.978 71 A HA -0.263 4.059 4.320 0.004 0.000 0.220 71 A C 2.339 179.913 177.584 -0.017 0.000 1.170 71 A CA 2.023 54.053 52.037 -0.012 0.000 0.636 71 A CB -0.583 18.410 19.000 -0.011 0.000 0.810 71 A HN 0.490 nan 8.150 nan 0.000 0.448 72 R N -0.543 119.942 120.500 -0.025 0.000 2.280 72 R HA 0.093 4.436 4.340 0.004 0.000 0.207 72 R C 1.837 178.124 176.300 -0.021 0.000 1.043 72 R CA 0.873 56.958 56.100 -0.025 0.000 1.006 72 R CB -0.267 30.012 30.300 -0.034 0.000 0.885 72 R HN 0.439 nan 8.270 nan 0.000 0.467 73 A N 0.218 123.029 122.820 -0.016 0.000 2.167 73 A HA -0.050 4.272 4.320 0.004 0.000 0.214 73 A C 0.343 177.919 177.584 -0.014 0.000 1.151 73 A CA 0.311 52.340 52.037 -0.014 0.000 0.735 73 A CB -0.045 18.952 19.000 -0.005 0.000 0.802 73 A HN 0.514 nan 8.150 nan 0.000 0.467 74 Q N -0.910 118.882 119.800 -0.014 0.000 2.453 74 Q HA -0.131 4.211 4.340 0.004 0.000 0.330 74 Q C -2.224 173.768 176.000 -0.013 0.000 1.417 74 Q CA 0.353 56.147 55.803 -0.014 0.000 0.902 74 Q CB -1.610 27.118 28.738 -0.017 0.000 1.154 74 Q HN 0.623 nan 8.270 nan 0.000 0.395 75 P HA 0.057 nan 4.420 nan 0.000 0.274 75 P C 0.070 177.364 177.300 -0.010 0.000 1.246 75 P CA -0.095 63.002 63.100 -0.006 0.000 0.795 75 P CB 0.740 32.439 31.700 -0.001 0.000 1.006 76 R N 0.452 120.946 120.500 -0.010 0.000 2.093 76 R HA 0.096 4.438 4.340 0.004 0.000 0.224 76 R C 1.477 177.772 176.300 -0.009 0.000 1.101 76 R CA 0.883 56.975 56.100 -0.014 0.000 0.979 76 R CB -0.744 29.546 30.300 -0.016 0.000 0.877 76 R HN 0.643 nan 8.270 nan 0.000 0.441 77 G N 0.918 109.716 108.800 -0.004 0.000 2.630 77 G HA2 0.120 4.082 3.960 0.004 0.000 0.236 77 G HA3 0.120 4.082 3.960 0.004 0.000 0.236 77 G C -0.629 174.267 174.900 -0.006 0.000 1.248 77 G CA -0.500 44.598 45.100 -0.003 0.000 0.844 77 G HN 0.080 nan 8.290 nan 0.000 0.588 78 L N 1.359 122.578 121.223 -0.007 0.000 2.410 78 L HA 0.358 4.700 4.340 0.004 0.000 0.273 78 L C 0.147 177.012 176.870 -0.009 0.000 1.152 78 L CA 0.057 54.893 54.840 -0.007 0.000 0.855 78 L CB 1.286 43.340 42.059 -0.007 0.000 1.129 78 L HN 0.197 nan 8.230 nan 0.000 0.463 79 V N 6.397 126.307 119.914 -0.007 0.000 2.333 79 V HA 0.360 4.482 4.120 0.004 0.000 0.274 79 V C -0.183 175.910 176.094 -0.003 0.000 1.028 79 V CA -0.580 61.716 62.300 -0.007 0.000 0.851 79 V CB 1.240 33.062 31.823 -0.003 0.000 1.000 79 V HN 0.524 nan 8.190 nan 0.000 0.456 80 V N 4.294 124.205 119.914 -0.005 0.000 2.459 80 V HA 0.826 4.948 4.120 0.004 0.000 0.295 80 V C 0.349 176.451 176.094 0.013 0.000 1.029 80 V CA -0.495 61.806 62.300 0.001 0.000 0.874 80 V CB 1.713 33.532 31.823 -0.006 0.000 0.985 80 V HN 0.932 nan 8.190 nan 0.000 0.438 81 A N 2.974 125.809 122.820 0.025 0.000 2.342 81 A HA 0.691 5.013 4.320 0.004 0.000 0.323 81 A C -0.605 177.011 177.584 0.054 0.000 1.125 81 A CA -0.645 51.422 52.037 0.050 0.000 0.785 81 A CB 0.790 19.825 19.000 0.058 0.000 1.221 81 A HN 0.742 nan 8.150 nan 0.000 0.463 82 D N 1.652 122.101 120.400 0.082 0.000 2.425 82 D HA 0.267 4.910 4.640 0.004 0.000 0.247 82 D C -0.007 176.350 176.300 0.096 0.000 1.147 82 D CA 0.547 54.602 54.000 0.093 0.000 0.879 82 D CB 0.717 41.597 40.800 0.135 0.000 1.179 82 D HN 0.417 nan 8.370 nan 0.000 0.456 83 L N 5.284 126.546 121.223 0.066 0.000 2.361 83 L HA 0.230 4.572 4.340 0.004 0.000 0.278 83 L C -1.813 175.215 176.870 0.263 0.000 1.113 83 L CA -1.635 53.283 54.840 0.130 0.000 0.849 83 L CB 0.441 42.545 42.059 0.075 0.000 1.155 83 L HN 0.147 nan 8.230 nan 0.000 0.452 84 P HA -0.022 nan 4.420 nan 0.000 0.273 84 P C -0.415 177.059 177.300 0.290 0.000 1.250 84 P CA -0.529 62.724 63.100 0.255 0.000 0.793 84 P CB 0.422 32.232 31.700 0.183 0.000 1.011 85 F N 0.942 120.963 119.950 0.119 0.000 2.623 85 F HA 0.285 4.814 4.527 0.004 0.000 0.383 85 F C 1.472 177.241 175.800 -0.052 0.000 1.077 85 F CA 1.851 59.857 58.000 0.010 0.000 1.268 85 F CB -0.561 38.442 39.000 0.005 0.000 1.053 85 F HN 0.706 nan 8.300 nan 0.000 0.571 86 G N 3.203 111.424 108.800 -0.965 0.000 2.175 86 G HA2 -0.310 3.652 3.960 0.004 0.000 0.244 86 G HA3 -0.310 3.652 3.960 0.004 0.000 0.244 86 G C 0.694 175.362 174.900 -0.386 0.000 0.982 86 G CA 0.586 45.193 45.100 -0.822 0.000 0.641 86 G HN 1.358 nan 8.290 nan 0.000 0.527 87 T N -2.193 112.222 114.554 -0.231 0.000 3.054 87 T HA 0.469 4.822 4.350 0.004 0.000 0.255 87 T C 0.901 175.678 174.700 0.129 0.000 1.035 87 T CA 1.007 63.107 62.100 -0.001 0.000 0.941 87 T CB -0.142 68.791 68.868 0.108 0.000 1.026 87 T HN 1.314 nan 8.240 nan 0.000 0.533 88 Y N -1.623 118.672 120.300 -0.008 0.000 2.658 88 Y HA 0.762 5.314 4.550 0.004 0.000 0.273 88 Y C 1.283 177.235 175.900 0.086 0.000 0.992 88 Y CA -1.683 56.438 58.100 0.034 0.000 1.105 88 Y CB 0.053 38.539 38.460 0.043 0.000 1.188 88 Y HN -0.040 nan 8.280 nan 0.000 0.616 89 G N 0.804 109.591 108.800 -0.021 0.000 2.511 89 G HA2 0.140 4.102 3.960 0.004 0.000 0.217 89 G HA3 0.140 4.102 3.960 0.004 0.000 0.217 89 G C 0.552 175.486 174.900 0.058 0.000 1.133 89 G CA 1.068 46.158 45.100 -0.016 0.000 0.792 89 G HN 0.517 nan 8.290 nan 0.000 0.539 90 T N -4.002 110.573 114.554 0.035 0.000 2.907 90 T HA 0.577 4.929 4.350 0.004 0.000 0.290 90 T C -2.343 172.318 174.700 -0.065 0.000 1.066 90 T CA -1.634 60.465 62.100 -0.003 0.000 1.012 90 T CB 2.597 71.435 68.868 -0.049 0.000 1.184 90 T HN -0.217 nan 8.240 nan 0.000 0.522 91 P HA 0.056 nan 4.420 nan 0.000 0.216 91 P C 1.737 178.672 177.300 -0.607 0.000 1.153 91 P CA 1.456 64.243 63.100 -0.523 0.000 0.844 91 P CB -0.342 30.783 31.700 -0.958 0.000 0.787 92 A N 0.165 122.663 122.820 -0.536 0.000 1.908 92 A HA -0.245 4.078 4.320 0.004 0.000 0.218 92 A C 2.006 179.638 177.584 0.080 0.000 1.181 92 A CA 2.156 54.134 52.037 -0.099 0.000 0.627 92 A CB -1.439 17.556 19.000 -0.007 0.000 0.818 92 A HN 0.115 nan 8.150 nan 0.000 0.445 93 D N -0.055 120.357 120.400 0.020 0.000 2.117 93 D HA -0.031 4.611 4.640 0.004 0.000 0.198 93 D C 2.285 178.645 176.300 0.100 0.000 0.982 93 D CA 1.440 55.474 54.000 0.056 0.000 0.828 93 D CB -0.455 40.361 40.800 0.026 0.000 0.967 93 D HN 0.432 nan 8.370 nan 0.000 0.464 94 A N 0.729 123.619 122.820 0.116 0.000 1.908 94 A HA -0.194 4.128 4.320 0.004 0.000 0.218 94 A C 2.082 179.789 177.584 0.205 0.000 1.181 94 A CA 1.018 53.157 52.037 0.170 0.000 0.627 94 A CB -0.952 18.141 19.000 0.155 0.000 0.818 94 A HN 0.211 nan 8.150 nan 0.000 0.445 95 F N 1.003 121.018 119.950 0.109 0.000 2.102 95 F HA -0.069 4.460 4.527 0.003 0.000 0.298 95 F C 2.572 178.437 175.800 0.108 0.000 1.105 95 F CA 1.049 59.146 58.000 0.162 0.000 1.239 95 F CB -0.696 38.497 39.000 0.323 0.000 0.991 95 F HN 0.252 nan 8.300 nan 0.000 0.474 96 A N -0.502 122.333 122.820 0.024 0.000 1.917 96 A HA -0.214 4.108 4.320 0.004 0.000 0.219 96 A C 2.380 179.914 177.584 -0.084 0.000 1.182 96 A CA 2.306 54.296 52.037 -0.078 0.000 0.633 96 A CB -1.313 17.703 19.000 0.027 0.000 0.819 96 A HN 0.457 nan 8.150 nan 0.000 0.448 97 S N -0.174 115.520 115.700 -0.010 0.000 2.355 97 S HA -0.007 4.466 4.470 0.004 0.000 0.222 97 S C 2.333 176.920 174.600 -0.021 0.000 1.031 97 S CA 1.166 59.371 58.200 0.009 0.000 0.993 97 S CB -0.531 62.710 63.200 0.069 0.000 0.859 97 S HN 0.823 nan 8.310 nan 0.000 0.453 98 A N 1.284 124.083 122.820 -0.035 0.000 1.902 98 A HA -0.050 4.272 4.320 0.004 0.000 0.217 98 A C 2.348 179.861 177.584 -0.117 0.000 1.181 98 A CA 1.482 53.491 52.037 -0.047 0.000 0.623 98 A CB -1.008 17.995 19.000 0.004 0.000 0.818 98 A HN 0.324 nan 8.150 nan 0.000 0.443 99 V N 0.296 120.054 119.914 -0.260 0.000 2.287 99 V HA -0.326 3.796 4.120 0.004 0.000 0.248 99 V C 2.574 178.586 176.094 -0.136 0.000 1.053 99 V CA 2.571 64.701 62.300 -0.282 0.000 1.027 99 V CB -0.673 30.871 31.823 -0.465 0.000 0.646 99 V HN 0.741 nan 8.190 nan 0.000 0.447 100 K N -0.206 120.134 120.400 -0.100 0.000 2.063 100 K HA -0.172 4.150 4.320 0.004 0.000 0.208 100 K C 2.037 178.626 176.600 -0.019 0.000 1.048 100 K CA 1.684 57.945 56.287 -0.043 0.000 0.928 100 K CB -0.215 32.273 32.500 -0.021 0.000 0.713 100 K HN 0.425 nan 8.250 nan 0.000 0.442 101 L N 0.039 121.254 121.223 -0.013 0.000 2.109 101 L HA -0.096 4.247 4.340 0.004 0.000 0.207 101 L C 2.545 179.414 176.870 -0.001 0.000 1.086 101 L CA 0.940 55.785 54.840 0.008 0.000 0.760 101 L CB -0.287 41.785 42.059 0.021 0.000 0.910 101 L HN 0.281 nan 8.230 nan 0.000 0.437 102 M N -0.879 118.709 119.600 -0.019 0.000 2.200 102 M HA -0.122 4.360 4.480 0.004 0.000 0.265 102 M C 2.368 178.659 176.300 -0.016 0.000 1.066 102 M CA 1.432 56.722 55.300 -0.016 0.000 1.127 102 M CB -0.325 32.261 32.600 -0.022 0.000 1.379 102 M HN 0.117 nan 8.290 nan 0.000 0.420 103 R N 0.334 120.819 120.500 -0.025 0.000 2.127 103 R HA -0.092 4.250 4.340 0.004 0.000 0.238 103 R C 2.053 178.349 176.300 -0.007 0.000 1.134 103 R CA 1.477 57.567 56.100 -0.017 0.000 0.975 103 R CB -0.435 29.853 30.300 -0.021 0.000 0.865 103 R HN 0.355 nan 8.270 nan 0.000 0.447 104 A N -0.470 122.350 122.820 -0.001 0.000 2.208 104 A HA 0.189 4.511 4.320 0.004 0.000 0.209 104 A C 1.436 179.020 177.584 0.001 0.000 1.161 104 A CA 1.079 53.119 52.037 0.005 0.000 0.782 104 A CB 0.215 19.226 19.000 0.018 0.000 0.816 104 A HN 0.473 nan 8.150 nan 0.000 0.477 105 G N -2.371 106.430 108.800 0.000 0.000 2.296 105 G HA2 0.201 4.163 3.960 0.004 0.000 0.188 105 G HA3 0.201 4.163 3.960 0.004 0.000 0.188 105 G C 0.435 175.337 174.900 0.003 0.000 1.000 105 G CA -0.035 45.065 45.100 -0.001 0.000 0.672 105 G HN 1.412 nan 8.290 nan 0.000 0.483 106 A N 0.277 123.101 122.820 0.008 0.000 2.511 106 A HA 0.595 4.917 4.320 0.004 0.000 0.242 106 A C 1.058 178.645 177.584 0.004 0.000 1.069 106 A CA 1.219 53.261 52.037 0.009 0.000 0.763 106 A CB 0.280 19.289 19.000 0.014 0.000 1.001 106 A HN 0.472 nan 8.150 nan 0.000 0.498 107 Q N 0.499 120.301 119.800 0.003 0.000 2.352 107 Q HA 0.345 4.687 4.340 0.004 0.000 0.212 107 Q C 0.085 176.087 176.000 0.004 0.000 0.888 107 Q CA 0.377 56.182 55.803 0.003 0.000 0.934 107 Q CB 0.479 29.218 28.738 0.000 0.000 1.093 107 Q HN 0.828 nan 8.270 nan 0.000 0.523 108 M N 0.576 120.179 119.600 0.004 0.000 2.490 108 M HA 0.365 4.848 4.480 0.004 0.000 0.286 108 M C -1.939 174.363 176.300 0.003 0.000 1.185 108 M CA -0.879 54.422 55.300 0.003 0.000 0.912 108 M CB 2.140 34.738 32.600 -0.002 0.000 1.744 108 M HN -0.106 nan 8.290 nan 0.000 0.494 109 V N 0.558 120.471 119.914 -0.002 0.000 2.864 109 V HA 0.756 4.878 4.120 0.004 0.000 0.314 109 V C -1.254 174.825 176.094 -0.025 0.000 1.073 109 V CA -0.746 61.550 62.300 -0.007 0.000 0.956 109 V CB 1.875 33.693 31.823 -0.009 0.000 1.023 109 V HN 0.978 nan 8.190 nan 0.000 0.435 110 K N 2.781 123.166 120.400 -0.024 0.000 2.274 110 K HA 0.766 5.089 4.320 0.004 0.000 0.262 110 K C -1.828 174.714 176.600 -0.096 0.000 0.961 110 K CA -0.696 55.575 56.287 -0.027 0.000 0.833 110 K CB 1.608 34.127 32.500 0.032 0.000 1.102 110 K HN 0.729 nan 8.250 nan 0.000 0.436 111 L N 3.426 124.546 121.223 -0.172 0.000 2.333 111 L HA 0.373 4.715 4.340 0.004 0.000 0.280 111 L C -0.424 176.323 176.870 -0.206 0.000 1.004 111 L CA -0.362 54.233 54.840 -0.409 0.000 0.820 111 L CB 1.752 43.446 42.059 -0.608 0.000 1.247 111 L HN 0.672 nan 8.230 nan 0.000 0.416 112 E N 2.196 122.341 120.200 -0.091 0.000 2.227 112 E HA 0.702 5.054 4.350 0.004 0.000 0.282 112 E C -0.151 176.520 176.600 0.117 0.000 1.015 112 E CA -0.224 56.168 56.400 -0.013 0.000 0.823 112 E CB 1.075 30.689 29.700 -0.144 0.000 1.081 112 E HN 0.754 nan 8.360 nan 0.000 0.396 113 G N 1.835 110.672 108.800 0.062 0.000 2.356 113 G HA2 0.345 4.308 3.960 0.004 0.000 0.300 113 G HA3 0.345 4.308 3.960 0.004 0.000 0.300 113 G C -0.405 174.497 174.900 0.004 0.000 1.331 113 G CA -0.452 44.738 45.100 0.151 0.000 0.905 113 G HN 0.742 nan 8.290 nan 0.000 0.587 114 G N -1.364 107.481 108.800 0.075 0.000 2.773 114 G HA2 0.523 4.485 3.960 0.004 0.000 0.186 114 G HA3 0.523 4.485 3.960 0.004 0.000 0.186 114 G C 0.840 175.701 174.900 -0.066 0.000 1.411 114 G CA 0.804 45.932 45.100 0.048 0.000 1.054 114 G HN 0.794 nan 8.290 nan 0.000 0.579 115 E N -0.238 119.987 120.200 0.042 0.000 2.169 115 E HA -0.205 4.148 4.350 0.004 0.000 0.202 115 E C 2.058 178.683 176.600 0.041 0.000 1.016 115 E CA 2.058 58.480 56.400 0.037 0.000 0.817 115 E CB -0.198 29.559 29.700 0.094 0.000 0.736 115 E HN 0.656 nan 8.360 nan 0.000 0.462 116 W N 0.156 121.478 121.300 0.035 0.000 2.421 116 W HA -0.130 4.532 4.660 0.004 0.000 0.270 116 W C 1.127 177.673 176.519 0.045 0.000 1.233 116 W CA 0.326 57.692 57.345 0.036 0.000 1.226 116 W CB -0.576 28.906 29.460 0.036 0.000 1.121 116 W HN 0.056 nan 8.180 nan 0.000 0.579 117 L N 1.551 122.281 121.223 -0.821 0.000 2.478 117 L HA -0.024 4.318 4.340 0.004 0.000 0.223 117 L C 2.980 179.645 176.870 -0.341 0.000 1.140 117 L CA 0.656 54.975 54.840 -0.869 0.000 0.842 117 L CB -0.786 40.768 42.059 -0.843 0.000 0.953 117 L HN -0.005 nan 8.230 nan 0.000 0.452 118 A N 0.476 123.187 122.820 -0.182 0.000 1.896 118 A HA -0.335 3.988 4.320 0.004 0.000 0.220 118 A C 2.255 179.814 177.584 -0.040 0.000 1.206 118 A CA 2.406 54.395 52.037 -0.081 0.000 0.647 118 A CB -0.582 18.402 19.000 -0.028 0.000 0.828 118 A HN 0.531 nan 8.150 nan 0.000 0.455 119 E N -1.224 118.971 120.200 -0.010 0.000 2.077 119 E HA -0.170 4.183 4.350 0.004 0.000 0.193 119 E C 1.992 178.616 176.600 0.040 0.000 0.989 119 E CA 1.657 58.077 56.400 0.033 0.000 0.800 119 E CB -0.197 29.536 29.700 0.055 0.000 0.746 119 E HN 0.579 nan 8.360 nan 0.000 0.452 120 T N 0.466 115.007 114.554 -0.022 0.000 2.777 120 T HA -0.104 4.248 4.350 0.004 0.000 0.266 120 T C 1.927 176.643 174.700 0.027 0.000 1.040 120 T CA 1.225 63.315 62.100 -0.016 0.000 1.141 120 T CB -0.116 68.704 68.868 -0.080 0.000 0.868 120 T HN 0.032 nan 8.240 nan 0.000 0.444 121 V N 1.249 121.140 119.914 -0.038 0.000 2.295 121 V HA -0.159 3.963 4.120 0.004 0.000 0.246 121 V C 2.609 178.719 176.094 0.027 0.000 1.049 121 V CA 1.668 63.953 62.300 -0.025 0.000 1.024 121 V CB -0.568 31.215 31.823 -0.066 0.000 0.648 121 V HN 0.326 nan 8.190 nan 0.000 0.447 122 R N -0.948 119.572 120.500 0.033 0.000 2.091 122 R HA -0.206 4.136 4.340 0.004 0.000 0.238 122 R C 2.234 178.573 176.300 0.065 0.000 1.136 122 R CA 2.062 58.184 56.100 0.037 0.000 0.959 122 R CB -0.399 29.922 30.300 0.035 0.000 0.856 122 R HN 0.504 nan 8.270 nan 0.000 0.437 123 F N 0.825 120.746 119.950 -0.049 0.000 2.134 123 F HA -0.187 4.342 4.527 0.003 0.000 0.299 123 F C 1.814 177.558 175.800 -0.093 0.000 1.097 123 F CA 1.465 59.419 58.000 -0.075 0.000 1.264 123 F CB -0.040 38.928 39.000 -0.053 0.000 1.001 123 F HN -0.011 nan 8.300 nan 0.000 0.479 124 L N -1.012 120.345 121.223 0.224 0.000 2.044 124 L HA -0.186 4.156 4.340 0.004 0.000 0.205 124 L C 2.333 179.240 176.870 0.061 0.000 1.075 124 L CA 0.885 55.836 54.840 0.185 0.000 0.747 124 L CB -0.833 41.346 42.059 0.200 0.000 0.903 124 L HN -0.017 nan 8.230 nan 0.000 0.435 125 V N 0.022 119.952 119.914 0.026 0.000 2.427 125 V HA -0.283 3.840 4.120 0.004 0.000 0.248 125 V C 2.452 178.523 176.094 -0.039 0.000 1.051 125 V CA 1.850 64.150 62.300 0.000 0.000 1.048 125 V CB -0.422 31.398 31.823 -0.005 0.000 0.666 125 V HN 0.495 nan 8.190 nan 0.000 0.456 126 E N 0.475 120.623 120.200 -0.087 0.000 2.085 126 E HA -0.235 4.117 4.350 0.004 0.000 0.194 126 E C 2.003 178.502 176.600 -0.170 0.000 0.994 126 E CA 1.221 57.538 56.400 -0.139 0.000 0.801 126 E CB -0.024 29.553 29.700 -0.205 0.000 0.743 126 E HN 0.513 nan 8.360 nan 0.000 0.453 127 R N -0.697 119.669 120.500 -0.223 0.000 2.423 127 R HA 0.225 4.567 4.340 0.004 0.000 0.248 127 R C 0.438 176.749 176.300 0.017 0.000 1.019 127 R CA 0.481 56.460 56.100 -0.203 0.000 1.119 127 R CB 0.413 30.377 30.300 -0.560 0.000 1.176 127 R HN 0.245 nan 8.270 nan 0.000 0.526 128 A N -0.561 122.269 122.820 0.015 0.000 2.952 128 A HA -0.144 4.178 4.320 0.004 0.000 0.252 128 A C 0.182 177.815 177.584 0.082 0.000 1.323 128 A CA 0.619 52.684 52.037 0.046 0.000 0.957 128 A CB -1.952 17.076 19.000 0.046 0.000 1.130 128 A HN 0.110 nan 8.150 nan 0.000 0.799 129 V N 1.321 121.303 119.914 0.113 0.000 2.348 129 V HA 0.424 4.547 4.120 0.004 0.000 0.270 129 V C -2.026 174.103 176.094 0.059 0.000 1.037 129 V CA -1.267 61.098 62.300 0.108 0.000 0.872 129 V CB 1.165 33.101 31.823 0.188 0.000 1.002 129 V HN 0.342 nan 8.190 nan 0.000 0.464 130 P HA 0.301 nan 4.420 nan 0.000 0.275 130 P C -0.820 176.484 177.300 0.008 0.000 1.227 130 P CA -0.117 62.992 63.100 0.015 0.000 0.781 130 P CB 1.010 32.714 31.700 0.008 0.000 0.906 131 V N 3.013 122.924 119.914 -0.004 0.000 2.540 131 V HA 0.295 4.418 4.120 0.004 0.000 0.302 131 V C -0.219 175.859 176.094 -0.028 0.000 1.035 131 V CA -0.528 61.760 62.300 -0.020 0.000 0.873 131 V CB 2.048 33.854 31.823 -0.029 0.000 0.992 131 V HN 0.683 nan 8.190 nan 0.000 0.428 132 C N 5.511 124.792 119.300 -0.032 0.000 2.295 132 C HA 0.856 5.318 4.460 0.004 0.000 0.331 132 C C 0.840 175.810 174.990 -0.033 0.000 1.280 132 C CA -0.249 58.751 59.018 -0.031 0.000 1.746 132 C CB -0.242 27.483 27.740 -0.025 0.000 2.328 132 C HN 1.074 nan 8.230 nan 0.000 0.521 133 A N 4.299 127.101 122.820 -0.030 0.000 2.246 133 A HA 0.686 5.008 4.320 0.004 0.000 0.291 133 A C -0.606 177.011 177.584 0.055 0.000 1.103 133 A CA -0.162 51.866 52.037 -0.015 0.000 0.844 133 A CB 0.360 19.341 19.000 -0.032 0.000 1.136 133 A HN 1.073 nan 8.150 nan 0.000 0.500 134 H N -1.325 117.715 119.070 -0.050 0.000 3.278 134 H HA 0.474 5.033 4.556 0.005 0.000 0.326 134 H C -1.327 173.995 175.328 -0.009 0.000 1.113 134 H CA -0.587 55.447 56.048 -0.024 0.000 1.553 134 H CB 1.139 30.898 29.762 -0.006 0.000 1.997 134 H HN 0.775 nan 8.280 nan 0.000 0.456 135 V N 2.245 122.319 119.914 0.267 0.000 3.126 135 V HA 1.045 5.168 4.120 0.004 0.000 0.314 135 V C 0.012 176.184 176.094 0.130 0.000 1.138 135 V CA 0.075 62.461 62.300 0.142 0.000 1.034 135 V CB 1.632 33.487 31.823 0.054 0.000 1.075 135 V HN 0.855 nan 8.190 nan 0.000 0.442 136 G N -0.071 108.765 108.800 0.061 0.000 2.570 136 G HA2 0.512 4.474 3.960 0.004 0.000 0.310 136 G HA3 0.512 4.474 3.960 0.004 0.000 0.310 136 G C -1.205 173.691 174.900 -0.006 0.000 1.266 136 G CA -0.913 44.188 45.100 0.001 0.000 0.825 136 G HN 0.875 nan 8.290 nan 0.000 0.483 157 G N 0.542 109.359 108.800 0.029 0.000 2.421 157 G HA2 0.110 4.072 3.960 0.004 0.000 0.216 157 G HA3 0.110 4.072 3.960 0.004 0.000 0.216 157 G C 1.697 176.608 174.900 0.018 0.000 1.171 157 G CA 2.115 47.232 45.100 0.029 0.000 0.775 157 G HN 1.361 nan 8.290 nan 0.000 0.543 158 A N 1.140 123.969 122.820 0.015 0.000 1.933 158 A HA 0.274 4.596 4.320 0.004 0.000 0.218 158 A C 2.825 180.412 177.584 0.005 0.000 1.175 158 A CA 2.219 54.258 52.037 0.003 0.000 0.628 158 A CB -0.802 18.201 19.000 0.005 0.000 0.814 158 A HN 0.822 nan 8.150 nan 0.000 0.444 159 A N -0.875 121.951 122.820 0.011 0.000 1.883 159 A HA -0.248 4.074 4.320 0.004 0.000 0.217 159 A C 2.176 179.768 177.584 0.014 0.000 1.186 159 A CA 2.276 54.320 52.037 0.011 0.000 0.624 159 A CB -0.520 18.488 19.000 0.014 0.000 0.822 159 A HN 0.535 nan 8.150 nan 0.000 0.444 160 Q N -0.785 119.026 119.800 0.019 0.000 2.083 160 Q HA -0.066 4.277 4.340 0.004 0.000 0.198 160 Q C 1.870 177.883 176.000 0.022 0.000 0.969 160 Q CA 1.520 57.339 55.803 0.025 0.000 0.838 160 Q CB -0.545 28.213 28.738 0.034 0.000 0.900 160 Q HN 0.503 nan 8.270 nan 0.000 0.436 161 L N -0.088 121.144 121.223 0.014 0.000 2.043 161 L HA -0.156 4.186 4.340 0.004 0.000 0.212 161 L C 2.030 178.900 176.870 0.000 0.000 1.075 161 L CA 1.748 56.591 54.840 0.005 0.000 0.752 161 L CB -0.863 41.188 42.059 -0.014 0.000 0.891 161 L HN 0.446 nan 8.230 nan 0.000 0.432 162 L N -0.557 120.666 121.223 -0.001 0.000 2.093 162 L HA -0.138 4.204 4.340 0.004 0.000 0.208 162 L C 2.655 179.525 176.870 0.001 0.000 1.085 162 L CA 1.569 56.407 54.840 -0.004 0.000 0.755 162 L CB -0.651 41.406 42.059 -0.004 0.000 0.904 162 L HN 0.235 nan 8.230 nan 0.000 0.435 163 R N -0.341 120.164 120.500 0.008 0.000 2.091 163 R HA -0.168 4.174 4.340 0.004 0.000 0.238 163 R C 1.906 178.213 176.300 0.012 0.000 1.136 163 R CA 1.580 57.688 56.100 0.012 0.000 0.959 163 R CB -0.535 29.777 30.300 0.021 0.000 0.856 163 R HN 0.443 nan 8.270 nan 0.000 0.437 164 D N 0.501 120.911 120.400 0.016 0.000 2.092 164 D HA -0.153 4.490 4.640 0.004 0.000 0.193 164 D C 1.854 178.151 176.300 -0.006 0.000 0.994 164 D CA 1.667 55.675 54.000 0.012 0.000 0.828 164 D CB -0.380 40.434 40.800 0.023 0.000 0.963 164 D HN 0.243 nan 8.370 nan 0.000 0.450 165 A N 1.171 123.987 122.820 -0.006 0.000 1.865 165 A HA -0.219 4.103 4.320 0.004 0.000 0.217 165 A C 2.211 179.785 177.584 -0.016 0.000 1.191 165 A CA 1.678 53.706 52.037 -0.014 0.000 0.623 165 A CB -0.539 18.451 19.000 -0.017 0.000 0.826 165 A HN 0.150 nan 8.150 nan 0.000 0.444 166 R N -0.513 119.981 120.500 -0.011 0.000 2.081 166 R HA -0.041 4.301 4.340 0.004 0.000 0.235 166 R C 2.480 178.772 176.300 -0.012 0.000 1.131 166 R CA 1.202 57.295 56.100 -0.011 0.000 0.960 166 R CB -0.507 29.789 30.300 -0.006 0.000 0.856 166 R HN 0.511 nan 8.270 nan 0.000 0.436 167 A N 1.114 123.928 122.820 -0.011 0.000 1.902 167 A HA -0.145 4.177 4.320 0.004 0.000 0.217 167 A C 2.405 179.972 177.584 -0.029 0.000 1.181 167 A CA 1.842 53.870 52.037 -0.014 0.000 0.623 167 A CB -0.738 18.257 19.000 -0.007 0.000 0.818 167 A HN 0.262 nan 8.150 nan 0.000 0.443 168 V N -1.908 117.982 119.914 -0.040 0.000 2.453 168 V HA -0.187 3.935 4.120 0.004 0.000 0.247 168 V C 2.125 178.196 176.094 -0.039 0.000 1.048 168 V CA 2.302 64.570 62.300 -0.054 0.000 1.049 168 V CB -0.915 30.866 31.823 -0.071 0.000 0.672 168 V HN 0.657 nan 8.190 nan 0.000 0.457 169 E N 0.859 121.041 120.200 -0.030 0.000 2.031 169 E HA -0.315 4.037 4.350 0.004 0.000 0.193 169 E C 2.339 178.927 176.600 -0.021 0.000 0.994 169 E CA 1.665 58.050 56.400 -0.024 0.000 0.800 169 E CB -0.380 29.308 29.700 -0.021 0.000 0.752 169 E HN 0.773 nan 8.360 nan 0.000 0.447 170 E N 0.828 121.018 120.200 -0.018 0.000 2.114 170 E HA -0.244 4.109 4.350 0.004 0.000 0.199 170 E C 1.750 178.341 176.600 -0.015 0.000 1.008 170 E CA 1.556 57.947 56.400 -0.014 0.000 0.810 170 E CB -0.239 29.455 29.700 -0.010 0.000 0.739 170 E HN 0.310 nan 8.360 nan 0.000 0.456 171 A N -0.206 122.602 122.820 -0.019 0.000 2.066 171 A HA 0.160 4.482 4.320 0.004 0.000 0.218 171 A C 1.953 179.526 177.584 -0.018 0.000 1.157 171 A CA 1.670 53.696 52.037 -0.018 0.000 0.670 171 A CB -0.209 18.773 19.000 -0.029 0.000 0.804 171 A HN 0.588 nan 8.150 nan 0.000 0.453 172 G N -2.812 105.976 108.800 -0.021 0.000 2.425 172 G HA2 0.262 4.224 3.960 0.004 0.000 0.177 172 G HA3 0.262 4.224 3.960 0.004 0.000 0.177 172 G C 0.403 175.291 174.900 -0.021 0.000 0.999 172 G CA 0.003 45.092 45.100 -0.019 0.000 0.723 172 G HN 1.366 nan 8.290 nan 0.000 0.491 173 A N 0.302 123.106 122.820 -0.028 0.000 2.540 173 A HA 0.537 4.859 4.320 0.004 0.000 0.239 173 A C 1.009 178.578 177.584 -0.024 0.000 1.061 173 A CA 1.285 53.304 52.037 -0.030 0.000 0.758 173 A CB 0.202 19.179 19.000 -0.038 0.000 0.991 173 A HN 0.481 nan 8.150 nan 0.000 0.502 174 Q N -0.021 119.766 119.800 -0.022 0.000 2.217 174 Q HA 0.378 4.721 4.340 0.004 0.000 0.217 174 Q C -0.903 175.084 176.000 -0.022 0.000 0.844 174 Q CA -0.002 55.789 55.803 -0.019 0.000 0.957 174 Q CB 0.631 29.360 28.738 -0.015 0.000 1.127 174 Q HN 0.592 nan 8.270 nan 0.000 0.503 175 L N 0.317 121.524 121.223 -0.027 0.000 2.506 175 L HA 0.585 4.927 4.340 0.004 0.000 0.257 175 L C -1.968 174.879 176.870 -0.038 0.000 0.964 175 L CA -0.762 54.059 54.840 -0.032 0.000 0.836 175 L CB 2.412 44.453 42.059 -0.031 0.000 1.384 175 L HN 0.005 nan 8.230 nan 0.000 0.410 176 I N 3.290 123.832 120.570 -0.046 0.000 2.569 176 I HA 0.576 4.748 4.170 0.004 0.000 0.290 176 I C -1.323 174.744 176.117 -0.082 0.000 1.088 176 I CA -0.729 60.540 61.300 -0.051 0.000 1.047 176 I CB 2.119 40.095 38.000 -0.040 0.000 1.237 176 I HN 0.334 nan 8.210 nan 0.000 0.421 177 V N 7.758 127.596 119.914 -0.128 0.000 2.432 177 V HA 0.348 4.470 4.120 0.004 0.000 0.275 177 V C -0.026 175.964 176.094 -0.174 0.000 1.043 177 V CA -0.416 61.750 62.300 -0.223 0.000 0.925 177 V CB 1.305 32.839 31.823 -0.481 0.000 0.985 177 V HN 0.467 nan 8.190 nan 0.000 0.466 178 L N 5.050 126.185 121.223 -0.147 0.000 2.280 178 L HA 0.607 4.949 4.340 0.004 0.000 0.287 178 L C 0.017 176.796 176.870 -0.152 0.000 1.023 178 L CA -0.189 54.582 54.840 -0.115 0.000 0.819 178 L CB 1.298 43.287 42.059 -0.117 0.000 1.212 178 L HN 0.660 nan 8.230 nan 0.000 0.420 179 E N 3.591 123.736 120.200 -0.091 0.000 2.176 179 E HA 0.559 4.911 4.350 0.004 0.000 0.267 179 E C -0.115 176.385 176.600 -0.166 0.000 0.893 179 E CA -0.523 55.823 56.400 -0.091 0.000 0.761 179 E CB 1.625 31.410 29.700 0.140 0.000 1.133 179 E HN 0.742 nan 8.360 nan 0.000 0.409 180 A N 2.493 125.102 122.820 -0.352 0.000 2.475 180 A HA -0.119 4.204 4.320 0.004 0.000 0.295 180 A C -0.913 176.101 177.584 -0.950 0.000 1.457 180 A CA 0.744 52.542 52.037 -0.399 0.000 0.734 180 A CB -1.895 17.220 19.000 0.191 0.000 1.118 180 A HN 0.320 nan 8.150 nan 0.000 0.400 181 V N 1.583 120.980 119.914 -0.862 0.000 2.709 181 V HA 0.552 4.674 4.120 0.004 0.000 0.308 181 V C -2.210 173.577 176.094 -0.512 0.000 1.062 181 V CA -1.763 60.109 62.300 -0.715 0.000 0.901 181 V CB 2.234 33.850 31.823 -0.344 0.000 1.003 181 V HN 0.438 nan 8.190 nan 0.000 0.425 182 P HA 0.078 nan 4.420 nan 0.000 0.265 182 P C 0.962 178.249 177.300 -0.021 0.000 1.187 182 P CA 0.382 63.500 63.100 0.030 0.000 0.766 182 P CB 0.472 32.230 31.700 0.097 0.000 0.820 183 T N 2.287 116.855 114.554 0.024 0.000 2.720 183 T HA -0.144 4.209 4.350 0.004 0.000 0.268 183 T C 1.673 176.364 174.700 -0.016 0.000 1.037 183 T CA 1.461 63.556 62.100 -0.008 0.000 1.144 183 T CB -0.631 68.243 68.868 0.011 0.000 0.864 183 T HN 0.299 nan 8.240 nan 0.000 0.444 184 L N 0.637 121.861 121.223 0.002 0.000 2.093 184 L HA -0.063 4.279 4.340 0.004 0.000 0.208 184 L C 2.644 179.506 176.870 -0.013 0.000 1.085 184 L CA 0.692 55.530 54.840 -0.003 0.000 0.755 184 L CB -0.643 41.421 42.059 0.008 0.000 0.904 184 L HN 0.134 nan 8.230 nan 0.000 0.435 185 V N 0.031 119.935 119.914 -0.017 0.000 2.261 185 V HA -0.321 3.801 4.120 0.004 0.000 0.246 185 V C 2.789 178.855 176.094 -0.047 0.000 1.047 185 V CA 1.872 64.153 62.300 -0.031 0.000 1.015 185 V CB -1.134 30.665 31.823 -0.041 0.000 0.642 185 V HN 0.488 nan 8.190 nan 0.000 0.446 186 A N 0.178 122.958 122.820 -0.066 0.000 1.892 186 A HA -0.204 4.118 4.320 0.004 0.000 0.218 186 A C 2.463 180.015 177.584 -0.054 0.000 1.188 186 A CA 2.499 54.491 52.037 -0.074 0.000 0.631 186 A CB -0.974 17.967 19.000 -0.098 0.000 0.822 186 A HN 0.620 nan 8.150 nan 0.000 0.447 187 A N -0.521 122.272 122.820 -0.044 0.000 1.873 187 A HA -0.263 4.059 4.320 0.004 0.000 0.218 187 A C 2.067 179.634 177.584 -0.028 0.000 1.193 187 A CA 2.052 54.069 52.037 -0.034 0.000 0.629 187 A CB -0.675 18.310 19.000 -0.025 0.000 0.826 187 A HN 0.685 nan 8.150 nan 0.000 0.447 188 E N -0.460 119.726 120.200 -0.025 0.000 2.077 188 E HA -0.133 4.219 4.350 0.004 0.000 0.193 188 E C 1.958 178.544 176.600 -0.022 0.000 0.989 188 E CA 1.387 57.775 56.400 -0.020 0.000 0.800 188 E CB -0.147 29.544 29.700 -0.015 0.000 0.746 188 E HN 0.341 nan 8.360 nan 0.000 0.452 189 V N 0.778 120.674 119.914 -0.029 0.000 2.255 189 V HA -0.302 3.820 4.120 0.004 0.000 0.247 189 V C 2.398 178.474 176.094 -0.030 0.000 1.051 189 V CA 2.297 64.579 62.300 -0.030 0.000 1.018 189 V CB -0.917 30.884 31.823 -0.038 0.000 0.641 189 V HN 0.392 nan 8.190 nan 0.000 0.445 190 T N 0.417 114.950 114.554 -0.035 0.000 2.720 190 T HA -0.274 4.078 4.350 0.004 0.000 0.268 190 T C 1.966 176.650 174.700 -0.027 0.000 1.037 190 T CA 2.092 64.172 62.100 -0.034 0.000 1.144 190 T CB -0.357 68.488 68.868 -0.038 0.000 0.864 190 T HN 0.633 nan 8.240 nan 0.000 0.444 191 R N 1.222 121.708 120.500 -0.024 0.000 2.075 191 R HA -0.045 4.297 4.340 0.004 0.000 0.232 191 R C 2.105 178.395 176.300 -0.016 0.000 1.126 191 R CA 1.401 57.490 56.100 -0.019 0.000 0.963 191 R CB -0.215 30.075 30.300 -0.016 0.000 0.858 191 R HN 0.268 nan 8.270 nan 0.000 0.435 192 E N 0.572 120.762 120.200 -0.016 0.000 2.106 192 E HA -0.065 4.288 4.350 0.004 0.000 0.192 192 E C 0.313 176.904 176.600 -0.015 0.000 0.984 192 E CA 0.448 56.840 56.400 -0.014 0.000 0.806 192 E CB -0.018 29.674 29.700 -0.013 0.000 0.750 192 E HN 0.188 nan 8.360 nan 0.000 0.458 193 L N 0.586 121.798 121.223 -0.018 0.000 2.439 193 L HA 0.026 4.369 4.340 0.004 0.000 0.261 193 L C 1.507 178.366 176.870 -0.018 0.000 1.153 193 L CA 0.466 55.294 54.840 -0.019 0.000 0.808 193 L CB 1.223 43.268 42.059 -0.023 0.000 1.126 193 L HN -0.095 nan 8.230 nan 0.000 0.460 194 S N 1.267 116.956 115.700 -0.017 0.000 2.512 194 S HA 0.208 4.680 4.470 0.004 0.000 0.216 194 S C 0.594 175.184 174.600 -0.018 0.000 1.006 194 S CA -0.429 57.761 58.200 -0.017 0.000 0.915 194 S CB -0.380 62.811 63.200 -0.014 0.000 0.824 194 S HN 0.429 nan 8.310 nan 0.000 0.497 195 I N 0.077 120.635 120.570 -0.020 0.000 2.823 195 I HA 0.530 4.702 4.170 0.004 0.000 0.290 195 I C -2.872 173.230 176.117 -0.025 0.000 1.091 195 I CA -2.531 58.756 61.300 -0.022 0.000 1.365 195 I CB -0.056 37.930 38.000 -0.023 0.000 1.427 195 I HN -0.128 nan 8.210 nan 0.000 0.583 196 P HA 0.152 nan 4.420 nan 0.000 0.276 196 P C -0.702 176.575 177.300 -0.037 0.000 1.230 196 P CA -0.158 62.923 63.100 -0.030 0.000 0.776 196 P CB 0.751 32.435 31.700 -0.028 0.000 0.888 197 T N 0.715 115.244 114.554 -0.042 0.000 2.867 197 T HA 0.631 4.983 4.350 0.004 0.000 0.282 197 T C -0.120 174.545 174.700 -0.059 0.000 1.000 197 T CA -0.688 61.380 62.100 -0.053 0.000 1.042 197 T CB 0.418 69.253 68.868 -0.055 0.000 0.973 197 T HN 0.090 nan 8.240 nan 0.000 0.465 198 I N 2.659 123.186 120.570 -0.072 0.000 2.411 198 I HA 0.434 4.606 4.170 0.004 0.000 0.284 198 I C 0.801 176.861 176.117 -0.095 0.000 1.012 198 I CA -0.575 60.683 61.300 -0.070 0.000 1.119 198 I CB 0.925 38.885 38.000 -0.066 0.000 1.261 198 I HN 1.002 nan 8.210 nan 0.000 0.448 199 G N 6.413 115.160 108.800 -0.088 0.000 2.400 199 G HA2 0.661 4.623 3.960 0.004 0.000 0.301 199 G HA3 0.661 4.623 3.960 0.004 0.000 0.301 199 G C -0.818 174.016 174.900 -0.110 0.000 1.154 199 G CA -0.413 44.612 45.100 -0.124 0.000 0.852 199 G HN 0.590 nan 8.290 nan 0.000 0.511 200 I N 1.228 121.695 120.570 -0.172 0.000 2.468 200 I HA 0.513 4.685 4.170 0.004 0.000 0.285 200 I C 0.743 176.541 176.117 -0.532 0.000 1.039 200 I CA -0.008 61.182 61.300 -0.183 0.000 1.074 200 I CB 1.179 39.146 38.000 -0.054 0.000 1.228 200 I HN 1.026 nan 8.210 nan 0.000 0.436 201 G N 5.052 113.414 108.800 -0.730 0.000 2.246 201 G HA2 -0.226 3.736 3.960 0.004 0.000 0.273 201 G HA3 -0.226 3.736 3.960 0.004 0.000 0.273 201 G C 0.372 174.883 174.900 -0.649 0.000 1.055 201 G CA 0.407 44.703 45.100 -1.339 0.000 0.851 201 G HN 1.234 nan 8.290 nan 0.000 0.500 202 A N -0.766 121.833 122.820 -0.369 0.000 2.609 202 A HA 0.771 5.093 4.320 0.004 0.000 0.286 202 A C 1.794 179.287 177.584 -0.153 0.000 1.138 202 A CA 1.283 53.170 52.037 -0.251 0.000 0.960 202 A CB 0.042 18.902 19.000 -0.234 0.000 1.208 202 A HN 2.569 nan 8.150 nan 0.000 0.541 203 G N -1.066 107.654 108.800 -0.133 0.000 2.741 203 G HA2 0.195 4.157 3.960 0.004 0.000 0.222 203 G HA3 0.195 4.157 3.960 0.004 0.000 0.222 203 G C 0.815 175.640 174.900 -0.124 0.000 1.364 203 G CA -0.227 44.815 45.100 -0.097 0.000 0.866 203 G HN 1.537 nan 8.290 nan 0.000 0.555 204 A N -1.003 121.758 122.820 -0.098 0.000 2.308 204 A HA 0.447 4.769 4.320 0.004 0.000 0.217 204 A C 1.263 178.805 177.584 -0.070 0.000 1.216 204 A CA 1.384 53.362 52.037 -0.098 0.000 0.864 204 A CB 0.003 18.957 19.000 -0.077 0.000 0.902 204 A HN 0.546 nan 8.150 nan 0.000 0.499 205 E N 0.298 120.461 120.200 -0.062 0.000 2.320 205 E HA 0.184 4.537 4.350 0.004 0.000 0.234 205 E C -0.489 176.079 176.600 -0.054 0.000 1.290 205 E CA -0.007 56.363 56.400 -0.049 0.000 1.545 205 E CB -0.769 28.907 29.700 -0.040 0.000 1.379 205 E HN 0.476 nan 8.360 nan 0.000 0.437 206 C N -0.331 118.932 119.300 -0.061 0.000 2.595 206 C HA 0.288 4.750 4.460 0.004 0.000 0.338 206 C C 1.952 176.911 174.990 -0.051 0.000 1.219 206 C CA -0.584 58.398 59.018 -0.060 0.000 1.811 206 C CB 1.691 29.386 27.740 -0.074 0.000 2.313 206 C HN 0.368 nan 8.230 nan 0.000 0.499 207 S N 0.299 115.971 115.700 -0.046 0.000 2.547 207 S HA 0.292 4.764 4.470 0.004 0.000 0.235 207 S C 0.686 175.262 174.600 -0.040 0.000 0.980 207 S CA 0.764 58.941 58.200 -0.039 0.000 0.941 207 S CB -0.233 62.946 63.200 -0.035 0.000 0.763 207 S HN 1.182 nan 8.310 nan 0.000 0.532 208 G N -0.114 108.661 108.800 -0.043 0.000 2.430 208 G HA2 0.512 4.474 3.960 0.004 0.000 0.300 208 G HA3 0.512 4.474 3.960 0.004 0.000 0.300 208 G C -2.345 172.540 174.900 -0.026 0.000 1.330 208 G CA -0.790 44.287 45.100 -0.037 0.000 0.813 208 G HN -0.048 nan 8.290 nan 0.000 0.487 209 Q N -1.064 118.742 119.800 0.011 0.000 2.423 209 Q HA 0.727 5.069 4.340 0.004 0.000 0.278 209 Q C -1.282 174.812 176.000 0.156 0.000 1.097 209 Q CA -0.901 54.950 55.803 0.080 0.000 0.809 209 Q CB 2.749 31.584 28.738 0.162 0.000 1.391 209 Q HN 0.912 nan 8.270 nan 0.000 0.428 210 V N 2.259 122.265 119.914 0.153 0.000 2.789 210 V HA 0.698 4.820 4.120 0.004 0.000 0.311 210 V C -1.518 174.665 176.094 0.149 0.000 1.073 210 V CA -0.538 61.842 62.300 0.132 0.000 0.921 210 V CB 2.034 33.870 31.823 0.022 0.000 1.009 210 V HN 0.670 nan 8.190 nan 0.000 0.426 211 L N 4.860 126.112 121.223 0.048 0.000 2.415 211 L HA 0.603 4.946 4.340 0.004 0.000 0.256 211 L C -0.800 176.041 176.870 -0.049 0.000 1.010 211 L CA -1.130 53.719 54.840 0.015 0.000 0.826 211 L CB 2.461 44.471 42.059 -0.082 0.000 1.405 211 L HN 0.400 nan 8.230 nan 0.000 0.410 212 V N 2.412 122.341 119.914 0.026 0.000 2.521 212 V HA -0.042 4.080 4.120 0.004 0.000 0.286 212 V C 1.117 177.220 176.094 0.016 0.000 1.034 212 V CA -0.098 62.236 62.300 0.057 0.000 1.045 212 V CB 1.211 33.114 31.823 0.132 0.000 0.974 212 V HN 0.612 nan 8.190 nan 0.000 0.480 213 L N 5.003 126.220 121.223 -0.009 0.000 1.990 213 L HA -0.198 4.144 4.340 0.004 0.000 0.213 213 L C 2.164 178.982 176.870 -0.086 0.000 1.072 213 L CA 2.351 57.116 54.840 -0.124 0.000 0.755 213 L CB -0.792 41.143 42.059 -0.208 0.000 0.889 213 L HN 0.835 nan 8.230 nan 0.000 0.432 214 H N -0.640 118.397 119.070 -0.055 0.000 2.389 214 H HA -0.097 4.461 4.556 0.003 0.000 0.299 214 H C 1.950 177.321 175.328 0.072 0.000 1.081 214 H CA 1.352 57.382 56.048 -0.030 0.000 1.345 214 H CB -0.355 29.402 29.762 -0.007 0.000 1.393 214 H HN 0.409 nan 8.280 nan 0.000 0.520 215 D N 0.523 121.077 120.400 0.255 0.000 2.087 215 D HA -0.149 4.493 4.640 0.004 0.000 0.192 215 D C 2.086 178.557 176.300 0.285 0.000 0.993 215 D CA 1.737 55.928 54.000 0.319 0.000 0.828 215 D CB -0.352 40.556 40.800 0.180 0.000 0.968 215 D HN 0.469 nan 8.370 nan 0.000 0.448 216 M N -0.885 118.784 119.600 0.114 0.000 2.557 216 M HA 0.075 4.557 4.480 0.004 0.000 0.259 216 M C 1.459 177.815 176.300 0.093 0.000 1.086 216 M CA 1.204 56.565 55.300 0.101 0.000 1.096 216 M CB -0.497 32.059 32.600 -0.074 0.000 1.424 216 M HN -0.103 nan 8.290 nan 0.000 0.488 217 L N 0.427 121.664 121.223 0.024 0.000 2.592 217 L HA 0.388 4.730 4.340 0.004 0.000 0.227 217 L C 1.229 178.071 176.870 -0.047 0.000 1.127 217 L CA 0.394 55.223 54.840 -0.018 0.000 0.884 217 L CB -0.515 41.483 42.059 -0.102 0.000 1.065 217 L HN 0.732 nan 8.230 nan 0.000 0.457 218 G N 0.564 109.348 108.800 -0.028 0.000 2.147 218 G HA2 -0.243 3.719 3.960 0.004 0.000 0.244 218 G HA3 -0.243 3.719 3.960 0.004 0.000 0.244 218 G C 0.166 174.647 174.900 -0.699 0.000 1.005 218 G CA 0.093 44.968 45.100 -0.375 0.000 0.713 218 G HN 0.133 nan 8.290 nan 0.000 0.515 219 V N 1.488 121.208 119.914 -0.324 0.000 2.258 219 V HA 0.637 4.759 4.120 0.004 0.000 0.258 219 V C 0.019 176.070 176.094 -0.071 0.000 1.121 219 V CA 0.005 62.180 62.300 -0.208 0.000 0.942 219 V CB -0.890 30.920 31.823 -0.022 0.000 1.170 219 V HN 0.590 nan 8.190 nan 0.000 0.487 220 F N 3.151 123.126 119.950 0.042 0.000 2.601 220 F HA 0.775 5.304 4.527 0.004 0.000 0.309 220 F C -2.620 173.192 175.800 0.020 0.000 1.089 220 F CA -3.350 54.669 58.000 0.031 0.000 0.940 220 F CB 0.903 39.921 39.000 0.029 0.000 1.273 220 F HN 0.114 nan 8.300 nan 0.000 0.450 221 P HA 0.274 nan 4.420 nan 0.000 0.266 221 P C 0.733 178.161 177.300 0.214 0.000 1.419 221 P CA 0.982 64.173 63.100 0.152 0.000 1.112 221 P CB 0.342 32.097 31.700 0.092 0.000 1.438 222 G N 2.416 111.364 108.800 0.247 0.000 3.879 222 G HA2 -0.340 3.622 3.960 0.004 0.000 0.318 222 G HA3 -0.340 3.622 3.960 0.004 0.000 0.318 222 G C 0.447 175.533 174.900 0.310 0.000 1.344 222 G CA 0.344 45.581 45.100 0.228 0.000 1.024 222 G HN 0.835 nan 8.290 nan 0.000 0.681 223 K N 1.751 122.226 120.400 0.126 0.000 2.338 223 K HA 0.657 4.979 4.320 0.004 0.000 0.290 223 K C 0.648 177.084 176.600 -0.272 0.000 1.069 223 K CA 0.816 57.090 56.287 -0.021 0.000 0.941 223 K CB 0.335 32.810 32.500 -0.040 0.000 1.023 223 K HN 0.946 nan 8.250 nan 0.000 0.477 224 R N 4.547 124.787 120.500 -0.432 0.000 2.370 224 R HA 0.116 4.458 4.340 0.004 0.000 0.309 224 R C -1.916 174.130 176.300 -0.424 0.000 1.059 224 R CA -1.095 54.495 56.100 -0.851 0.000 0.981 224 R CB 0.280 30.238 30.300 -0.570 0.000 0.972 224 R HN 0.549 nan 8.270 nan 0.000 0.437 225 P HA 0.047 nan 4.420 nan 0.000 0.269 225 P C 0.482 177.680 177.300 -0.170 0.000 1.215 225 P CA 0.006 62.955 63.100 -0.253 0.000 0.780 225 P CB 0.580 32.152 31.700 -0.213 0.000 0.898 226 R N 1.256 121.615 120.500 -0.235 0.000 2.119 226 R HA -0.192 4.150 4.340 0.004 0.000 0.246 226 R C 1.902 178.314 176.300 0.186 0.000 1.146 226 R CA 2.145 58.180 56.100 -0.108 0.000 0.962 226 R CB -2.196 27.960 30.300 -0.240 0.000 0.863 226 R HN 0.510 nan 8.270 nan 0.000 0.442 227 F N 0.110 120.156 119.950 0.160 0.000 2.502 227 F HA 0.212 4.740 4.527 0.001 0.000 0.298 227 F C 0.853 176.807 175.800 0.257 0.000 1.111 227 F CA -0.687 57.440 58.000 0.212 0.000 1.445 227 F CB -0.472 38.627 39.000 0.166 0.000 1.081 227 F HN -0.036 nan 8.300 nan 0.000 0.558 228 V N 0.804 120.935 119.914 0.362 0.000 2.539 228 V HA 0.264 4.386 4.120 0.004 0.000 0.292 228 V C 0.102 176.299 176.094 0.171 0.000 1.045 228 V CA -1.245 61.199 62.300 0.241 0.000 0.945 228 V CB 1.916 33.804 31.823 0.110 0.000 0.993 228 V HN -0.020 nan 8.190 nan 0.000 0.464 229 K N 2.366 122.770 120.400 0.008 0.000 2.207 229 K HA 0.357 4.680 4.320 0.004 0.000 0.255 229 K C -0.777 175.789 176.600 -0.056 0.000 0.941 229 K CA -0.675 55.555 56.287 -0.095 0.000 0.825 229 K CB 1.463 33.684 32.500 -0.465 0.000 1.119 229 K HN 0.700 nan 8.250 nan 0.000 0.430 230 D N 4.434 124.830 120.400 -0.007 0.000 2.374 230 D HA 0.062 4.704 4.640 0.004 0.000 0.240 230 D C -0.088 176.165 176.300 -0.078 0.000 1.229 230 D CA -0.203 53.846 54.000 0.083 0.000 0.895 230 D CB 0.009 40.914 40.800 0.175 0.000 1.046 230 D HN 0.500 nan 8.370 nan 0.000 0.498 231 F N 2.226 122.161 119.950 -0.025 0.000 2.780 231 F HA -0.003 4.521 4.527 -0.006 0.000 0.299 231 F C 2.178 177.965 175.800 -0.020 0.000 1.146 231 F CA -0.001 57.979 58.000 -0.033 0.000 1.428 231 F CB 0.085 39.050 39.000 -0.059 0.000 1.115 231 F HN 0.357 nan 8.300 nan 0.000 0.583 232 M N 0.154 119.824 119.600 0.117 0.000 2.229 232 M HA -0.106 4.376 4.480 0.004 0.000 0.264 232 M C 1.010 177.332 176.300 0.038 0.000 1.063 232 M CA 1.029 56.367 55.300 0.063 0.000 1.114 232 M CB -1.027 31.588 32.600 0.025 0.000 1.387 232 M HN 0.231 nan 8.290 nan 0.000 0.420 233 Q N 0.059 119.869 119.800 0.017 0.000 2.289 233 Q HA 0.361 4.703 4.340 0.004 0.000 0.273 233 Q C 0.729 176.733 176.000 0.007 0.000 1.029 233 Q CA 0.724 56.530 55.803 0.005 0.000 0.896 233 Q CB 0.169 28.906 28.738 -0.001 0.000 1.182 233 Q HN 0.544 nan 8.270 nan 0.000 0.385 234 G N 2.074 110.882 108.800 0.013 0.000 2.157 234 G HA2 -0.206 3.757 3.960 0.004 0.000 0.248 234 G HA3 -0.206 3.757 3.960 0.004 0.000 0.248 234 G C -0.310 174.606 174.900 0.027 0.000 0.979 234 G CA 0.026 45.136 45.100 0.017 0.000 0.650 234 G HN 0.610 nan 8.290 nan 0.000 0.529 235 Q N -0.556 119.264 119.800 0.033 0.000 2.365 235 Q HA 0.452 4.795 4.340 0.004 0.000 0.269 235 Q C -1.446 174.578 176.000 0.039 0.000 1.061 235 Q CA -1.534 54.294 55.803 0.040 0.000 0.816 235 Q CB 2.296 31.064 28.738 0.051 0.000 1.325 235 Q HN 0.229 nan 8.270 nan 0.000 0.446 236 P HA -0.080 nan 4.420 nan 0.000 0.221 236 P C 0.093 177.426 177.300 0.055 0.000 1.150 236 P CA 0.854 63.981 63.100 0.046 0.000 0.800 236 P CB 0.572 32.303 31.700 0.051 0.000 0.787 237 S N -2.438 113.304 115.700 0.071 0.000 2.638 237 S HA 0.412 4.884 4.470 0.004 0.000 0.274 237 S C 0.792 175.448 174.600 0.093 0.000 1.157 237 S CA -0.818 57.435 58.200 0.088 0.000 0.826 237 S CB 0.588 63.866 63.200 0.130 0.000 1.139 237 S HN -0.169 nan 8.310 nan 0.000 0.474 238 I N 0.316 120.950 120.570 0.105 0.000 2.286 238 I HA -0.054 4.118 4.170 0.004 0.000 0.248 238 I C 2.170 178.366 176.117 0.131 0.000 1.115 238 I CA 1.397 62.765 61.300 0.114 0.000 1.392 238 I CB -0.359 37.726 38.000 0.143 0.000 1.065 238 I HN 0.703 nan 8.210 nan 0.000 0.418 239 F N 1.992 121.957 119.950 0.025 0.000 2.095 239 F HA -0.253 4.279 4.527 0.008 0.000 0.298 239 F C 2.434 178.248 175.800 0.024 0.000 1.104 239 F CA 1.523 59.534 58.000 0.018 0.000 1.232 239 F CB -0.421 38.581 39.000 0.003 0.000 0.987 239 F HN 0.006 nan 8.300 nan 0.000 0.475 240 A N 0.297 123.073 122.820 -0.073 0.000 1.969 240 A HA 0.045 4.367 4.320 0.004 0.000 0.218 240 A C 2.425 179.945 177.584 -0.108 0.000 1.169 240 A CA 1.477 53.422 52.037 -0.152 0.000 0.635 240 A CB -1.511 17.493 19.000 0.007 0.000 0.810 240 A HN 0.516 nan 8.150 nan 0.000 0.445 241 A N -0.332 122.472 122.820 -0.026 0.000 1.883 241 A HA -0.080 4.242 4.320 0.004 0.000 0.217 241 A C 2.228 179.775 177.584 -0.061 0.000 1.186 241 A CA 2.059 54.112 52.037 0.027 0.000 0.624 241 A CB -0.998 18.036 19.000 0.057 0.000 0.822 241 A HN 0.427 nan 8.150 nan 0.000 0.444 242 V N -0.324 119.511 119.914 -0.131 0.000 2.358 242 V HA -0.236 3.886 4.120 0.004 0.000 0.246 242 V C 2.457 178.426 176.094 -0.208 0.000 1.047 242 V CA 2.181 64.382 62.300 -0.165 0.000 1.035 242 V CB -0.797 30.961 31.823 -0.108 0.000 0.658 242 V HN 0.739 nan 8.190 nan 0.000 0.452 243 E N 0.352 120.335 120.200 -0.362 0.000 2.097 243 E HA -0.274 4.078 4.350 0.004 0.000 0.196 243 E C 2.234 178.717 176.600 -0.195 0.000 1.000 243 E CA 1.576 57.768 56.400 -0.348 0.000 0.804 243 E CB -0.270 29.095 29.700 -0.559 0.000 0.740 243 E HN 0.584 nan 8.360 nan 0.000 0.454 244 A N 0.081 122.823 122.820 -0.131 0.000 1.902 244 A HA -0.214 4.108 4.320 0.004 0.000 0.217 244 A C 2.025 179.521 177.584 -0.147 0.000 1.181 244 A CA 1.563 53.594 52.037 -0.009 0.000 0.623 244 A CB -0.929 18.188 19.000 0.194 0.000 0.818 244 A HN 0.577 nan 8.150 nan 0.000 0.443 245 Y N 0.744 120.642 120.300 -0.670 0.000 2.070 245 Y HA -0.225 4.329 4.550 0.008 0.000 0.280 245 Y C 2.355 177.951 175.900 -0.507 0.000 1.148 245 Y CA 2.196 59.599 58.100 -1.161 0.000 1.125 245 Y CB -0.599 37.197 38.460 -1.107 0.000 0.975 245 Y HN 0.051 nan 8.280 nan 0.000 0.492 246 V N 1.209 120.899 119.914 -0.373 0.000 2.392 246 V HA -0.323 3.799 4.120 0.004 0.000 0.249 246 V C 2.565 178.496 176.094 -0.272 0.000 1.059 246 V CA 2.370 64.469 62.300 -0.335 0.000 1.051 246 V CB -0.788 30.948 31.823 -0.145 0.000 0.658 246 V HN 0.427 nan 8.190 nan 0.000 0.455 247 R N 0.267 120.654 120.500 -0.188 0.000 2.075 247 R HA -0.095 4.248 4.340 0.004 0.000 0.232 247 R C 2.275 178.531 176.300 -0.074 0.000 1.126 247 R CA 1.551 57.590 56.100 -0.102 0.000 0.963 247 R CB -0.459 29.809 30.300 -0.052 0.000 0.858 247 R HN 0.448 nan 8.270 nan 0.000 0.435 248 A N 0.342 123.128 122.820 -0.057 0.000 1.933 248 A HA -0.079 4.244 4.320 0.004 0.000 0.218 248 A C 2.233 179.826 177.584 0.015 0.000 1.175 248 A CA 1.492 53.567 52.037 0.064 0.000 0.628 248 A CB -0.471 18.707 19.000 0.297 0.000 0.814 248 A HN 0.231 nan 8.150 nan 0.000 0.444 249 V N 0.032 119.842 119.914 -0.174 0.000 2.343 249 V HA -0.266 3.857 4.120 0.004 0.000 0.247 249 V C 2.424 178.458 176.094 -0.101 0.000 1.051 249 V CA 2.406 64.607 62.300 -0.165 0.000 1.036 249 V CB -0.599 30.989 31.823 -0.391 0.000 0.654 249 V HN 0.554 nan 8.190 nan 0.000 0.451 250 K N 0.552 120.885 120.400 -0.111 0.000 2.155 250 K HA -0.130 4.192 4.320 0.004 0.000 0.203 250 K C 1.538 178.116 176.600 -0.036 0.000 1.052 250 K CA 1.419 57.664 56.287 -0.069 0.000 0.948 250 K CB -0.210 32.248 32.500 -0.070 0.000 0.728 250 K HN 0.702 nan 8.250 nan 0.000 0.448 251 D N -1.018 119.369 120.400 -0.021 0.000 2.339 251 D HA 0.039 4.681 4.640 0.004 0.000 0.217 251 D C 0.933 177.239 176.300 0.010 0.000 1.050 251 D CA 0.547 54.546 54.000 -0.001 0.000 0.856 251 D CB 0.380 41.186 40.800 0.010 0.000 0.922 251 D HN 0.198 nan 8.370 nan 0.000 0.518 252 G N -0.005 108.800 108.800 0.009 0.000 2.159 252 G HA2 -0.328 3.634 3.960 0.004 0.000 0.256 252 G HA3 -0.328 3.634 3.960 0.004 0.000 0.256 252 G C 1.018 175.939 174.900 0.034 0.000 0.977 252 G CA 0.712 45.818 45.100 0.009 0.000 0.652 252 G HN 0.753 nan 8.290 nan 0.000 0.531 253 S N -1.468 114.278 115.700 0.077 0.000 2.523 253 S HA 0.561 5.033 4.470 0.004 0.000 0.217 253 S C 0.441 175.178 174.600 0.228 0.000 0.996 253 S CA -0.049 58.221 58.200 0.118 0.000 0.921 253 S CB 0.349 63.618 63.200 0.116 0.000 0.829 253 S HN 0.833 nan 8.310 nan 0.000 0.495 254 F N 4.615 124.628 119.950 0.104 0.000 2.404 254 F HA 0.638 5.181 4.527 0.027 0.000 0.339 254 F C -2.638 173.196 175.800 0.056 0.000 1.105 254 F CA -2.355 55.718 58.000 0.122 0.000 1.087 254 F CB 1.415 40.554 39.000 0.233 0.000 1.143 254 F HN -0.048 nan 8.300 nan 0.000 0.491 255 P HA 0.328 nan 4.420 nan 0.000 0.281 255 P C -0.595 176.621 177.300 -0.140 0.000 1.249 255 P CA -0.273 62.246 63.100 -0.968 0.000 0.810 255 P CB 1.396 32.572 31.700 -0.873 0.000 1.008 256 G N 1.240 110.165 108.800 0.207 0.000 2.552 256 G HA2 0.431 4.393 3.960 0.004 0.000 0.318 256 G HA3 0.431 4.393 3.960 0.004 0.000 0.318 256 G C -1.831 173.086 174.900 0.029 0.000 1.240 256 G CA -1.526 43.644 45.100 0.118 0.000 1.002 256 G HN 0.223 nan 8.290 nan 0.000 0.493 257 P HA -0.114 nan 4.420 nan 0.000 0.218 257 P C 1.415 178.685 177.300 -0.051 0.000 1.148 257 P CA 1.440 64.527 63.100 -0.022 0.000 0.822 257 P CB 0.096 31.783 31.700 -0.022 0.000 0.784 258 E N -0.496 119.610 120.200 -0.156 0.000 2.409 258 E HA -0.187 4.165 4.350 0.004 0.000 0.198 258 E C 0.868 177.369 176.600 -0.166 0.000 1.024 258 E CA 0.874 57.156 56.400 -0.197 0.000 0.861 258 E CB -0.876 28.648 29.700 -0.295 0.000 0.788 258 E HN 0.430 nan 8.360 nan 0.000 0.521 259 H N -0.074 119.050 119.070 0.091 0.000 2.551 259 H HA 0.270 4.819 4.556 -0.010 0.000 0.271 259 H C -0.307 175.138 175.328 0.195 0.000 0.984 259 H CA -0.087 56.056 56.048 0.157 0.000 1.164 259 H CB 0.842 30.665 29.762 0.102 0.000 1.437 259 H HN -0.028 nan 8.280 nan 0.000 0.550 260 S N 1.717 117.546 115.700 0.215 0.000 2.577 260 S HA 0.112 4.584 4.470 0.004 0.000 0.294 260 S C -0.342 174.415 174.600 0.261 0.000 1.161 260 S CA -0.755 57.559 58.200 0.190 0.000 1.143 260 S CB 0.245 63.494 63.200 0.081 0.000 0.991 260 S HN 0.289 nan 8.310 nan 0.000 0.475 261 F N 0.000 120.091 119.950 0.235 0.000 2.286 261 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 261 F CA 0.000 58.140 58.000 0.234 0.000 1.383 261 F CB 0.000 39.121 39.000 0.202 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574