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 1s7g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEDEIRKAAE ILAKSKHAVV FTGAGISAES GIPTFRGEDG LWRKYDPEEV DATA SEQUENCE ASISGFKRNP RAFWEFSMEM KDKLFAEPNP AHYAIAELER MGIVKAVITQ DATA SEQUENCE NIDMLHQRAG SRRVLELHGS MDKLDCLDCH ETYDWSEFVE DFNKGEIPRC DATA SEQUENCE RKCGSYYVKP RVVLFGEPLP QRTLFEAIEE AKHCDAFMVV GSSLVVYPAA DATA SEQUENCE ELPYIAKKAG AKMIIVNAEP TMADPIFDVK IIGKAGEVLP KIVEEVKRLR DATA SEQUENCE SE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 E N 1.506 121.706 120.200 0.001 0.000 5.234 2 E HA -0.137 4.215 4.350 0.003 0.000 0.170 2 E C -0.248 176.354 176.600 0.002 0.000 1.556 2 E CA 0.889 57.289 56.400 0.001 0.000 1.185 2 E CB -0.430 29.270 29.700 -0.001 0.000 1.023 2 E HN 0.653 nan 8.360 nan 0.000 0.337 3 D N 3.103 123.505 120.400 0.004 0.000 2.178 3 D HA -0.150 4.492 4.640 0.003 0.000 0.201 3 D C 1.186 177.490 176.300 0.006 0.000 0.980 3 D CA 1.514 55.517 54.000 0.006 0.000 0.842 3 D CB 0.212 41.016 40.800 0.007 0.000 0.948 3 D HN 0.533 nan 8.370 nan 0.000 0.472 4 E N 0.857 121.060 120.200 0.005 0.000 2.051 4 E HA -0.087 4.265 4.350 0.003 0.000 0.192 4 E C 2.333 178.935 176.600 0.003 0.000 0.991 4 E CA 0.430 56.833 56.400 0.005 0.000 0.799 4 E CB -0.258 29.442 29.700 -0.001 0.000 0.748 4 E HN 0.323 nan 8.360 nan 0.000 0.449 5 I N 0.464 121.034 120.570 -0.000 0.000 2.226 5 I HA -0.290 3.882 4.170 0.003 0.000 0.245 5 I C 2.634 178.753 176.117 0.003 0.000 1.100 5 I CA 1.143 62.442 61.300 -0.001 0.000 1.374 5 I CB -0.254 37.744 38.000 -0.003 0.000 1.057 5 I HN 0.061 nan 8.210 nan 0.000 0.413 6 R N 0.980 121.483 120.500 0.005 0.000 2.081 6 R HA -0.190 4.152 4.340 0.003 0.000 0.235 6 R C 2.409 178.715 176.300 0.009 0.000 1.131 6 R CA 1.336 57.439 56.100 0.006 0.000 0.960 6 R CB -0.043 30.261 30.300 0.006 0.000 0.856 6 R HN 0.098 nan 8.270 nan 0.000 0.436 7 K N 0.349 120.756 120.400 0.011 0.000 2.057 7 K HA -0.067 4.255 4.320 0.003 0.000 0.207 7 K C 1.859 178.470 176.600 0.019 0.000 1.049 7 K CA 1.493 57.790 56.287 0.016 0.000 0.931 7 K CB -0.333 32.178 32.500 0.019 0.000 0.714 7 K HN 0.255 nan 8.250 nan 0.000 0.440 8 A N 0.881 123.711 122.820 0.016 0.000 1.902 8 A HA -0.110 4.211 4.320 0.003 0.000 0.217 8 A C 2.352 179.945 177.584 0.015 0.000 1.181 8 A CA 2.188 54.235 52.037 0.018 0.000 0.623 8 A CB -0.626 18.378 19.000 0.008 0.000 0.818 8 A HN 0.339 nan 8.150 nan 0.000 0.443 9 A N -0.147 122.679 122.820 0.011 0.000 1.930 9 A HA -0.151 4.171 4.320 0.003 0.000 0.217 9 A C 1.898 179.489 177.584 0.013 0.000 1.175 9 A CA 1.556 53.599 52.037 0.010 0.000 0.627 9 A CB -0.498 18.507 19.000 0.007 0.000 0.815 9 A HN 0.658 nan 8.150 nan 0.000 0.443 10 E N -0.172 120.037 120.200 0.014 0.000 2.051 10 E HA -0.165 4.186 4.350 0.003 0.000 0.192 10 E C 1.904 178.515 176.600 0.019 0.000 0.991 10 E CA 1.293 57.702 56.400 0.016 0.000 0.799 10 E CB -0.340 29.369 29.700 0.015 0.000 0.748 10 E HN 0.693 nan 8.360 nan 0.000 0.449 11 I N 1.159 121.743 120.570 0.024 0.000 2.179 11 I HA -0.298 3.874 4.170 0.003 0.000 0.242 11 I C 2.462 178.597 176.117 0.030 0.000 1.088 11 I CA 1.103 62.422 61.300 0.030 0.000 1.357 11 I CB -0.240 37.783 38.000 0.039 0.000 1.051 11 I HN 0.106 nan 8.210 nan 0.000 0.409 12 L N 0.462 121.700 121.223 0.026 0.000 2.017 12 L HA -0.196 4.146 4.340 0.003 0.000 0.208 12 L C 2.846 179.728 176.870 0.020 0.000 1.073 12 L CA 1.365 56.219 54.840 0.022 0.000 0.745 12 L CB -0.783 41.284 42.059 0.013 0.000 0.894 12 L HN 0.238 nan 8.230 nan 0.000 0.432 13 A N 0.382 123.212 122.820 0.017 0.000 2.032 13 A HA -0.257 4.065 4.320 0.003 0.000 0.221 13 A C 2.424 180.018 177.584 0.018 0.000 1.165 13 A CA 2.378 54.424 52.037 0.015 0.000 0.645 13 A CB -0.656 18.352 19.000 0.013 0.000 0.807 13 A HN 0.420 nan 8.150 nan 0.000 0.453 14 K N 0.045 120.458 120.400 0.021 0.000 2.367 14 K HA 0.340 4.662 4.320 0.003 0.000 0.194 14 K C 0.834 177.453 176.600 0.031 0.000 1.027 14 K CA 0.789 57.090 56.287 0.024 0.000 1.075 14 K CB -0.697 31.817 32.500 0.023 0.000 0.845 14 K HN 0.824 nan 8.250 nan 0.000 0.529 15 S N -1.172 114.550 115.700 0.036 0.000 2.578 15 S HA 0.588 5.060 4.470 0.003 0.000 0.283 15 S C 0.834 175.465 174.600 0.051 0.000 1.195 15 S CA 0.094 58.324 58.200 0.050 0.000 1.050 15 S CB 1.726 64.961 63.200 0.059 0.000 1.012 15 S HN 0.470 nan 8.310 nan 0.000 0.511 16 K N -0.004 120.440 120.400 0.074 0.000 2.402 16 K HA 0.285 4.607 4.320 0.003 0.000 0.204 16 K C 0.346 177.016 176.600 0.117 0.000 1.056 16 K CA 0.163 56.495 56.287 0.074 0.000 1.069 16 K CB -0.417 32.126 32.500 0.071 0.000 0.888 16 K HN 0.968 nan 8.250 nan 0.000 0.546 17 H N -0.239 118.856 119.070 0.041 0.000 2.806 17 H HA 0.569 5.126 4.556 0.001 0.000 0.218 17 H C -0.549 174.823 175.328 0.072 0.000 1.392 17 H CA -0.220 55.864 56.048 0.061 0.000 1.358 17 H CB 0.296 30.105 29.762 0.079 0.000 1.944 17 H HN 0.410 nan 8.280 nan 0.000 0.530 18 A N 1.379 124.243 122.820 0.074 0.000 2.316 18 A HA 0.636 4.958 4.320 0.003 0.000 0.284 18 A C -0.556 177.037 177.584 0.015 0.000 1.115 18 A CA -0.440 51.637 52.037 0.067 0.000 0.812 18 A CB 0.805 19.821 19.000 0.026 0.000 1.064 18 A HN 0.273 nan 8.150 nan 0.000 0.489 19 V N 1.943 121.864 119.914 0.013 0.000 2.628 19 V HA 0.513 4.634 4.120 0.003 0.000 0.306 19 V C -0.450 175.490 176.094 -0.257 0.000 1.045 19 V CA -0.518 61.739 62.300 -0.073 0.000 0.905 19 V CB 1.826 33.671 31.823 0.037 0.000 0.997 19 V HN 0.645 nan 8.190 nan 0.000 0.436 20 V N 4.182 123.939 119.914 -0.262 0.000 2.409 20 V HA 0.461 4.583 4.120 0.003 0.000 0.291 20 V C -0.791 175.118 176.094 -0.308 0.000 1.020 20 V CA -0.507 61.610 62.300 -0.305 0.000 0.848 20 V CB 1.543 33.233 31.823 -0.222 0.000 0.990 20 V HN 0.714 nan 8.190 nan 0.000 0.430 21 F N 4.779 124.444 119.950 -0.475 0.000 2.427 21 F HA 0.732 5.261 4.527 0.002 0.000 0.346 21 F C 0.399 176.085 175.800 -0.191 0.000 1.120 21 F CA -0.066 57.752 58.000 -0.303 0.000 1.033 21 F CB 1.632 40.488 39.000 -0.240 0.000 1.126 21 F HN 0.602 nan 8.300 nan 0.000 0.462 22 T N 2.408 116.497 114.554 -0.775 0.000 2.893 22 T HA 0.867 5.218 4.350 0.003 0.000 0.291 22 T C -0.236 174.161 174.700 -0.503 0.000 1.028 22 T CA -0.566 61.279 62.100 -0.424 0.000 0.995 22 T CB 1.523 70.301 68.868 -0.151 0.000 1.051 22 T HN 0.857 nan 8.240 nan 0.000 0.470 23 G N -0.104 108.582 108.800 -0.190 0.000 3.108 23 G HA2 0.625 4.587 3.960 0.003 0.000 0.268 23 G HA3 0.625 4.587 3.960 0.003 0.000 0.268 23 G C 1.034 175.898 174.900 -0.060 0.000 1.361 23 G CA -0.500 44.541 45.100 -0.099 0.000 1.047 23 G HN 1.060 nan 8.290 nan 0.000 0.540 24 A N -0.863 121.944 122.820 -0.021 0.000 2.032 24 A HA 0.043 4.365 4.320 0.003 0.000 0.221 24 A C 2.458 180.029 177.584 -0.021 0.000 1.165 24 A CA 2.460 54.488 52.037 -0.015 0.000 0.645 24 A CB -0.933 18.071 19.000 0.007 0.000 0.807 24 A HN 1.237 nan 8.150 nan 0.000 0.453 25 G N -0.530 108.257 108.800 -0.020 0.000 2.470 25 G HA2 -0.151 3.811 3.960 0.003 0.000 0.220 25 G HA3 -0.151 3.811 3.960 0.003 0.000 0.220 25 G C 1.429 176.294 174.900 -0.058 0.000 1.121 25 G CA 0.886 45.968 45.100 -0.029 0.000 0.766 25 G HN 0.562 nan 8.290 nan 0.000 0.553 26 I N 0.185 120.700 120.570 -0.092 0.000 2.761 26 I HA 0.005 4.177 4.170 0.003 0.000 0.261 26 I C 1.676 177.685 176.117 -0.180 0.000 1.198 26 I CA 0.632 61.826 61.300 -0.177 0.000 1.482 26 I CB 0.296 38.139 38.000 -0.263 0.000 1.100 26 I HN 0.050 nan 8.210 nan 0.000 0.445 27 S N 0.587 116.251 115.700 -0.059 0.000 2.557 27 S HA 0.289 4.761 4.470 0.003 0.000 0.223 27 S C 1.774 176.386 174.600 0.020 0.000 0.969 27 S CA 0.434 58.662 58.200 0.047 0.000 0.927 27 S CB 0.491 63.723 63.200 0.053 0.000 0.806 27 S HN 0.522 nan 8.310 nan 0.000 0.489 28 A N 2.054 124.870 122.820 -0.007 0.000 1.972 28 A HA -0.074 4.247 4.320 0.003 0.000 0.219 28 A C 1.709 179.296 177.584 0.006 0.000 1.169 28 A CA 1.059 53.094 52.037 -0.003 0.000 0.635 28 A CB -0.267 18.727 19.000 -0.011 0.000 0.810 28 A HN 0.496 nan 8.150 nan 0.000 0.446 29 E N -0.229 119.975 120.200 0.007 0.000 2.476 29 E HA 0.095 4.446 4.350 0.003 0.000 0.191 29 E C 0.919 177.542 176.600 0.038 0.000 1.064 29 E CA 0.209 56.620 56.400 0.018 0.000 0.866 29 E CB 0.148 29.855 29.700 0.011 0.000 0.952 29 E HN 0.473 nan 8.360 nan 0.000 0.492 30 S N -0.819 114.907 115.700 0.043 0.000 2.523 30 S HA 0.188 4.660 4.470 0.003 0.000 0.217 30 S C 1.191 175.810 174.600 0.031 0.000 0.996 30 S CA 0.442 58.668 58.200 0.042 0.000 0.921 30 S CB 1.141 64.363 63.200 0.036 0.000 0.829 30 S HN 0.468 nan 8.310 nan 0.000 0.495 31 G N 1.627 110.443 108.800 0.026 0.000 2.154 31 G HA2 -0.164 3.798 3.960 0.003 0.000 0.186 31 G HA3 -0.164 3.798 3.960 0.003 0.000 0.186 31 G C -0.070 174.841 174.900 0.019 0.000 1.000 31 G CA -0.495 44.620 45.100 0.026 0.000 0.664 31 G HN 0.459 nan 8.290 nan 0.000 0.513 32 I N 3.163 123.739 120.570 0.011 0.000 2.337 32 I HA 0.285 4.457 4.170 0.003 0.000 0.285 32 I C -1.697 174.417 176.117 -0.005 0.000 1.041 32 I CA -2.174 59.126 61.300 -0.000 0.000 1.199 32 I CB 1.379 39.374 38.000 -0.009 0.000 1.370 32 I HN -0.062 nan 8.210 nan 0.000 0.470 33 P HA 0.087 nan 4.420 nan 0.000 0.269 33 P C 0.038 177.330 177.300 -0.013 0.000 1.209 33 P CA 0.015 63.109 63.100 -0.009 0.000 0.776 33 P CB 0.756 32.449 31.700 -0.011 0.000 0.876 34 T N 0.371 114.920 114.554 -0.008 0.000 2.753 34 T HA 0.217 4.569 4.350 0.003 0.000 0.309 34 T C 1.665 176.361 174.700 -0.007 0.000 1.043 34 T CA 0.212 62.310 62.100 -0.003 0.000 0.964 34 T CB -0.371 68.499 68.868 0.004 0.000 1.206 34 T HN 0.383 nan 8.240 nan 0.000 0.528 35 F N -0.011 119.941 119.950 0.003 0.000 2.025 35 F HA 0.228 4.757 4.527 0.003 0.000 0.297 35 F C 2.059 177.850 175.800 -0.015 0.000 1.132 35 F CA 2.353 60.350 58.000 -0.005 0.000 1.191 35 F CB -1.816 37.198 39.000 0.022 0.000 0.963 35 F HN 1.110 nan 8.300 nan 0.000 0.481 36 R N -0.749 119.751 120.500 -0.000 0.000 2.690 36 R HA 0.359 4.700 4.340 0.003 0.000 0.306 36 R C 1.722 178.018 176.300 -0.006 0.000 0.979 36 R CA 1.248 57.347 56.100 -0.001 0.000 0.761 36 R CB -2.681 27.615 30.300 -0.007 0.000 2.077 36 R HN 2.926 nan 8.270 nan 0.000 0.486 37 G N -0.701 108.102 108.800 0.006 0.000 5.005 37 G HA2 0.262 4.224 3.960 0.003 0.000 0.251 37 G HA3 0.262 4.224 3.960 0.003 0.000 0.251 37 G C 0.810 175.712 174.900 0.004 0.000 1.536 37 G CA 3.066 48.170 45.100 0.006 0.000 1.060 37 G HN 2.687 nan 8.290 nan 0.000 0.683 38 E N -1.935 118.239 120.200 -0.043 0.000 4.924 38 E HA -0.347 4.004 4.350 0.003 0.000 0.229 38 E C 2.273 178.801 176.600 -0.120 0.000 0.912 38 E CA 3.135 59.478 56.400 -0.095 0.000 1.857 38 E CB -2.672 27.040 29.700 0.020 0.000 1.787 38 E HN 2.546 nan 8.360 nan 0.000 0.427 39 D N -0.543 119.863 120.400 0.010 0.000 2.123 39 D HA 0.315 4.957 4.640 0.003 0.000 0.200 39 D C 2.697 179.036 176.300 0.065 0.000 0.976 39 D CA 2.540 56.596 54.000 0.094 0.000 0.831 39 D CB -1.015 39.844 40.800 0.098 0.000 0.974 39 D HN 1.392 nan 8.370 nan 0.000 0.469 40 G N 0.068 108.876 108.800 0.014 0.000 2.422 40 G HA2 0.044 4.006 3.960 0.003 0.000 0.218 40 G HA3 0.044 4.006 3.960 0.003 0.000 0.218 40 G C 1.706 176.607 174.900 0.002 0.000 1.140 40 G CA 1.043 46.155 45.100 0.021 0.000 0.775 40 G HN 0.489 nan 8.290 nan 0.000 0.545 41 L N -0.357 120.797 121.223 -0.115 0.000 2.081 41 L HA -0.017 4.325 4.340 0.003 0.000 0.212 41 L C 2.086 178.925 176.870 -0.051 0.000 1.080 41 L CA 1.443 56.171 54.840 -0.187 0.000 0.754 41 L CB -0.531 41.195 42.059 -0.555 0.000 0.893 41 L HN 0.473 nan 8.230 nan 0.000 0.433 42 W N -1.300 120.108 121.300 0.180 0.000 3.377 42 W HA 0.175 4.837 4.660 0.003 0.000 0.277 42 W C 2.325 178.891 176.519 0.079 0.000 1.311 42 W CA 0.062 57.486 57.345 0.133 0.000 1.703 42 W CB -0.278 29.228 29.460 0.077 0.000 1.095 42 W HN 0.081 nan 8.180 nan 0.000 0.715 43 R N 0.911 121.549 120.500 0.231 0.000 2.206 43 R HA 0.073 4.415 4.340 0.003 0.000 0.198 43 R C 1.475 177.807 176.300 0.053 0.000 0.986 43 R CA 0.764 56.937 56.100 0.121 0.000 1.029 43 R CB -0.448 29.895 30.300 0.072 0.000 0.966 43 R HN 0.241 nan 8.270 nan 0.000 0.487 44 K N -1.136 119.276 120.400 0.020 0.000 2.166 44 K HA 0.158 4.480 4.320 0.003 0.000 0.201 44 K C -0.374 176.004 176.600 -0.369 0.000 1.052 44 K CA 0.697 56.839 56.287 -0.242 0.000 0.969 44 K CB 0.264 32.511 32.500 -0.421 0.000 0.761 44 K HN 0.475 nan 8.250 nan 0.000 0.459 45 Y N 0.224 120.649 120.300 0.208 0.000 2.536 45 Y HA 0.213 4.765 4.550 0.003 0.000 0.347 45 Y C -0.546 175.478 175.900 0.207 0.000 1.000 45 Y CA -2.146 56.068 58.100 0.190 0.000 1.051 45 Y CB 0.994 39.546 38.460 0.153 0.000 1.259 45 Y HN -0.153 nan 8.280 nan 0.000 0.468 46 D N 4.402 124.940 120.400 0.229 0.000 2.352 46 D HA 0.143 4.785 4.640 0.003 0.000 0.245 46 D C -1.590 174.685 176.300 -0.043 0.000 1.224 46 D CA -2.502 51.539 54.000 0.070 0.000 0.879 46 D CB 1.216 42.031 40.800 0.023 0.000 1.057 46 D HN 0.224 nan 8.370 nan 0.000 0.491 47 P HA -0.217 nan 4.420 nan 0.000 0.216 47 P C 1.128 178.238 177.300 -0.317 0.000 1.150 47 P CA 0.852 63.532 63.100 -0.700 0.000 0.843 47 P CB 0.456 31.199 31.700 -1.595 0.000 0.787 48 E N 0.896 120.937 120.200 -0.265 0.000 2.110 48 E HA -0.197 4.155 4.350 0.003 0.000 0.193 48 E C 2.017 178.593 176.600 -0.040 0.000 0.988 48 E CA 1.513 57.831 56.400 -0.137 0.000 0.804 48 E CB -0.092 29.527 29.700 -0.136 0.000 0.745 48 E HN 0.525 nan 8.360 nan 0.000 0.458 49 E N -0.049 120.131 120.200 -0.032 0.000 2.170 49 E HA -0.082 4.270 4.350 0.003 0.000 0.191 49 E C 2.025 178.653 176.600 0.046 0.000 0.981 49 E CA 1.231 57.641 56.400 0.017 0.000 0.830 49 E CB -0.123 29.593 29.700 0.026 0.000 0.775 49 E HN 0.172 nan 8.360 nan 0.000 0.470 50 V N -2.683 117.226 119.914 -0.009 0.000 3.644 50 V HA 0.528 4.650 4.120 0.003 0.000 0.267 50 V C 1.373 177.512 176.094 0.075 0.000 1.277 50 V CA 0.340 62.622 62.300 -0.029 0.000 1.096 50 V CB 0.752 32.340 31.823 -0.392 0.000 0.828 50 V HN 0.295 nan 8.190 nan 0.000 0.446 51 A N 0.618 123.482 122.820 0.073 0.000 2.592 51 A HA 0.673 4.995 4.320 0.003 0.000 0.290 51 A C 0.624 178.273 177.584 0.107 0.000 0.998 51 A CA 0.475 52.604 52.037 0.153 0.000 0.983 51 A CB -0.049 19.036 19.000 0.142 0.000 1.240 51 A HN 0.801 nan 8.150 nan 0.000 0.535 52 S N -1.023 114.750 115.700 0.122 0.000 2.607 52 S HA 0.571 5.043 4.470 0.003 0.000 0.303 52 S C 0.798 175.424 174.600 0.043 0.000 1.086 52 S CA -0.299 57.965 58.200 0.106 0.000 0.995 52 S CB 1.208 64.476 63.200 0.112 0.000 1.084 52 S HN 0.581 nan 8.310 nan 0.000 0.507 53 I N 2.068 122.642 120.570 0.008 0.000 2.286 53 I HA -0.061 4.111 4.170 0.003 0.000 0.248 53 I C 2.321 178.496 176.117 0.097 0.000 1.115 53 I CA 1.728 63.035 61.300 0.012 0.000 1.392 53 I CB -0.701 37.287 38.000 -0.020 0.000 1.065 53 I HN 0.829 nan 8.210 nan 0.000 0.418 54 S N 0.154 115.895 115.700 0.069 0.000 2.355 54 S HA -0.085 4.386 4.470 0.003 0.000 0.222 54 S C 2.132 176.783 174.600 0.085 0.000 1.031 54 S CA 1.285 59.526 58.200 0.068 0.000 0.993 54 S CB -0.960 62.261 63.200 0.034 0.000 0.859 54 S HN 0.665 nan 8.310 nan 0.000 0.453 55 G N -0.088 108.762 108.800 0.083 0.000 2.432 55 G HA2 -0.176 3.785 3.960 0.003 0.000 0.219 55 G HA3 -0.176 3.785 3.960 0.003 0.000 0.219 55 G C 1.249 176.218 174.900 0.114 0.000 1.135 55 G CA 0.674 45.823 45.100 0.083 0.000 0.767 55 G HN 0.546 nan 8.290 nan 0.000 0.550 56 F N 1.409 121.357 119.950 -0.003 0.000 2.113 56 F HA 0.068 4.597 4.527 0.003 0.000 0.297 56 F C 2.634 178.492 175.800 0.097 0.000 1.103 56 F CA 1.617 59.608 58.000 -0.014 0.000 1.248 56 F CB 0.012 38.924 39.000 -0.147 0.000 0.999 56 F HN 0.030 nan 8.300 nan 0.000 0.475 57 K N -0.362 120.176 120.400 0.230 0.000 2.283 57 K HA -0.150 4.172 4.320 0.003 0.000 0.202 57 K C 2.207 178.929 176.600 0.203 0.000 1.048 57 K CA 1.029 57.463 56.287 0.244 0.000 0.948 57 K CB -0.132 32.478 32.500 0.183 0.000 0.742 57 K HN 0.234 nan 8.250 nan 0.000 0.458 58 R N 0.906 121.467 120.500 0.103 0.000 2.100 58 R HA 0.005 4.347 4.340 0.003 0.000 0.220 58 R C 0.169 176.490 176.300 0.035 0.000 1.091 58 R CA 0.980 57.124 56.100 0.073 0.000 0.986 58 R CB 0.295 30.623 30.300 0.046 0.000 0.888 58 R HN 0.086 nan 8.270 nan 0.000 0.444 59 N N -0.837 117.835 118.700 -0.048 0.000 2.932 59 N HA 0.111 4.853 4.740 0.003 0.000 0.242 59 N C -2.559 172.814 175.510 -0.229 0.000 1.351 59 N CA -1.111 51.863 53.050 -0.126 0.000 0.785 59 N CB 1.792 40.252 38.487 -0.045 0.000 1.501 59 N HN -0.168 nan 8.380 nan 0.000 0.584 60 P HA -0.143 nan 4.420 nan 0.000 0.216 60 P C 1.045 178.360 177.300 0.025 0.000 1.150 60 P CA 1.187 63.933 63.100 -0.591 0.000 0.843 60 P CB 0.212 31.431 31.700 -0.802 0.000 0.787 61 R N -0.434 120.078 120.500 0.020 0.000 2.105 61 R HA -0.113 4.228 4.340 0.003 0.000 0.239 61 R C 2.287 178.715 176.300 0.214 0.000 1.135 61 R CA 1.512 57.706 56.100 0.158 0.000 0.967 61 R CB -1.148 29.170 30.300 0.030 0.000 0.861 61 R HN 0.176 nan 8.270 nan 0.000 0.442 62 A N 1.154 124.065 122.820 0.152 0.000 1.883 62 A HA -0.217 4.104 4.320 0.003 0.000 0.217 62 A C 2.001 179.736 177.584 0.252 0.000 1.186 62 A CA 1.376 53.521 52.037 0.181 0.000 0.624 62 A CB -0.687 18.390 19.000 0.128 0.000 0.822 62 A HN 0.417 nan 8.150 nan 0.000 0.444 63 F N -1.028 118.996 119.950 0.124 0.000 2.102 63 F HA -0.179 4.350 4.527 0.003 0.000 0.298 63 F C 2.039 177.920 175.800 0.135 0.000 1.105 63 F CA 1.829 59.894 58.000 0.108 0.000 1.239 63 F CB -0.418 38.616 39.000 0.057 0.000 0.991 63 F HN 0.378 nan 8.300 nan 0.000 0.474 64 W N 1.041 122.478 121.300 0.228 0.000 2.381 64 W HA -0.096 4.565 4.660 0.003 0.000 0.301 64 W C 2.437 179.025 176.519 0.115 0.000 1.205 64 W CA 1.348 58.783 57.345 0.149 0.000 1.285 64 W CB -0.398 29.250 29.460 0.313 0.000 1.133 64 W HN 0.044 nan 8.180 nan 0.000 0.521 65 E N -0.493 119.905 120.200 0.330 0.000 2.152 65 E HA -0.202 4.150 4.350 0.003 0.000 0.192 65 E C 1.819 178.509 176.600 0.149 0.000 0.983 65 E CA 1.131 57.655 56.400 0.207 0.000 0.818 65 E CB -0.473 29.341 29.700 0.189 0.000 0.758 65 E HN 0.344 nan 8.360 nan 0.000 0.467 66 F N 1.256 121.177 119.950 -0.049 0.000 2.134 66 F HA -0.213 4.315 4.527 0.003 0.000 0.299 66 F C 2.241 177.883 175.800 -0.262 0.000 1.097 66 F CA 1.283 59.130 58.000 -0.255 0.000 1.264 66 F CB 0.055 38.848 39.000 -0.344 0.000 1.001 66 F HN -0.123 nan 8.300 nan 0.000 0.479 67 S N 0.919 116.396 115.700 -0.370 0.000 2.383 67 S HA -0.171 4.301 4.470 0.003 0.000 0.227 67 S C 1.912 176.512 174.600 0.001 0.000 1.026 67 S CA 1.600 59.592 58.200 -0.347 0.000 0.981 67 S CB -0.322 62.695 63.200 -0.305 0.000 0.818 67 S HN 0.426 nan 8.310 nan 0.000 0.472 68 M N 1.063 120.699 119.600 0.060 0.000 2.175 68 M HA -0.091 4.391 4.480 0.003 0.000 0.264 68 M C 2.062 178.288 176.300 -0.122 0.000 1.063 68 M CA 1.279 56.485 55.300 -0.157 0.000 1.119 68 M CB -0.495 31.922 32.600 -0.306 0.000 1.377 68 M HN 0.300 nan 8.290 nan 0.000 0.415 69 E N 0.083 120.222 120.200 -0.102 0.000 2.150 69 E HA -0.098 4.254 4.350 0.003 0.000 0.193 69 E C 1.209 177.747 176.600 -0.103 0.000 0.985 69 E CA 0.844 57.210 56.400 -0.056 0.000 0.814 69 E CB 0.098 29.836 29.700 0.063 0.000 0.752 69 E HN 0.420 nan 8.360 nan 0.000 0.466 70 M N 0.046 119.499 119.600 -0.244 0.000 2.560 70 M HA 0.152 4.634 4.480 0.003 0.000 0.297 70 M C 1.656 177.852 176.300 -0.173 0.000 1.201 70 M CA 0.092 55.241 55.300 -0.252 0.000 0.973 70 M CB -0.359 31.951 32.600 -0.483 0.000 1.401 70 M HN -0.030 nan 8.290 nan 0.000 0.497 71 K N 1.486 121.836 120.400 -0.084 0.000 1.998 71 K HA -0.088 4.234 4.320 0.003 0.000 0.228 71 K C 0.983 177.601 176.600 0.031 0.000 1.053 71 K CA 3.727 60.038 56.287 0.039 0.000 0.988 71 K CB -1.812 30.737 32.500 0.082 0.000 0.735 71 K HN 0.614 nan 8.250 nan 0.000 0.448 72 D N -3.462 116.953 120.400 0.025 0.000 3.903 72 D HA 0.313 4.955 4.640 0.003 0.000 0.188 72 D C 0.534 176.874 176.300 0.065 0.000 1.213 72 D CA 2.450 56.467 54.000 0.027 0.000 1.078 72 D CB -1.752 39.048 40.800 -0.000 0.000 0.620 72 D HN 1.613 nan 8.370 nan 0.000 0.724 73 K N -0.152 120.282 120.400 0.057 0.000 2.312 73 K HA 0.704 5.026 4.320 0.003 0.000 0.287 73 K C 1.196 177.839 176.600 0.072 0.000 1.062 73 K CA 0.421 56.757 56.287 0.082 0.000 0.934 73 K CB 0.483 33.021 32.500 0.064 0.000 1.027 73 K HN 0.997 nan 8.250 nan 0.000 0.478 74 L N 0.427 121.702 121.223 0.087 0.000 2.515 74 L HA 0.288 4.630 4.340 0.003 0.000 0.223 74 L C 0.564 177.222 176.870 -0.353 0.000 1.079 74 L CA 0.355 55.145 54.840 -0.084 0.000 0.857 74 L CB 0.362 42.354 42.059 -0.112 0.000 1.050 74 L HN 0.750 nan 8.230 nan 0.000 0.476 75 F N 0.582 120.586 119.950 0.091 0.000 2.772 75 F HA 0.413 4.942 4.527 0.003 0.000 0.302 75 F C 1.223 177.044 175.800 0.034 0.000 1.136 75 F CA -0.819 57.217 58.000 0.060 0.000 1.322 75 F CB -0.241 38.784 39.000 0.042 0.000 0.967 75 F HN -0.145 nan 8.300 nan 0.000 0.513 76 A N 0.662 123.550 122.820 0.113 0.000 2.507 76 A HA 0.263 4.584 4.320 0.003 0.000 0.235 76 A C 0.358 177.956 177.584 0.024 0.000 1.070 76 A CA 0.200 52.273 52.037 0.059 0.000 0.768 76 A CB 0.206 19.213 19.000 0.011 0.000 1.011 76 A HN 0.497 nan 8.150 nan 0.000 0.502 77 E N 1.534 121.737 120.200 0.006 0.000 2.277 77 E HA 0.453 4.804 4.350 0.003 0.000 0.266 77 E C -2.619 173.911 176.600 -0.117 0.000 0.901 77 E CA -2.166 54.219 56.400 -0.024 0.000 0.782 77 E CB 1.479 31.208 29.700 0.050 0.000 1.228 77 E HN 0.529 nan 8.360 nan 0.000 0.424 78 P HA -0.060 nan 4.420 nan 0.000 0.268 78 P C -1.047 176.185 177.300 -0.113 0.000 1.208 78 P CA 0.041 62.838 63.100 -0.506 0.000 0.777 78 P CB 0.470 31.676 31.700 -0.823 0.000 0.875 79 N N 1.661 120.435 118.700 0.123 0.000 2.563 79 N HA 0.379 5.121 4.740 0.003 0.000 0.288 79 N C -2.237 173.407 175.510 0.222 0.000 1.246 79 N CA -2.167 50.995 53.050 0.187 0.000 0.946 79 N CB -0.762 37.810 38.487 0.141 0.000 1.213 79 N HN 0.029 nan 8.380 nan 0.000 0.578 80 P HA -0.187 nan 4.420 nan 0.000 0.217 80 P C 0.904 178.275 177.300 0.119 0.000 1.151 80 P CA 2.308 65.537 63.100 0.215 0.000 0.849 80 P CB -0.127 31.641 31.700 0.114 0.000 0.787 81 A N -0.754 122.069 122.820 0.005 0.000 1.877 81 A HA -0.258 4.064 4.320 0.003 0.000 0.216 81 A C 1.936 179.442 177.584 -0.130 0.000 1.186 81 A CA 1.912 53.890 52.037 -0.099 0.000 0.620 81 A CB -1.891 16.982 19.000 -0.213 0.000 0.822 81 A HN 0.246 nan 8.150 nan 0.000 0.443 82 H N -2.259 116.721 119.070 -0.150 0.000 2.352 82 H HA -0.158 4.399 4.556 0.003 0.000 0.299 82 H C 1.852 177.061 175.328 -0.198 0.000 1.097 82 H CA 2.322 58.219 56.048 -0.252 0.000 1.311 82 H CB -0.321 29.142 29.762 -0.499 0.000 1.377 82 H HN 0.678 nan 8.280 nan 0.000 0.504 83 Y N -0.077 120.292 120.300 0.115 0.000 2.200 83 Y HA -0.159 4.392 4.550 0.002 0.000 0.290 83 Y C 2.716 178.641 175.900 0.041 0.000 1.137 83 Y CA 0.398 58.537 58.100 0.066 0.000 1.163 83 Y CB -0.182 38.304 38.460 0.044 0.000 0.988 83 Y HN 0.251 nan 8.280 nan 0.000 0.518 84 A N 0.381 123.299 122.820 0.164 0.000 1.908 84 A HA -0.200 4.122 4.320 0.003 0.000 0.218 84 A C 2.138 179.756 177.584 0.057 0.000 1.181 84 A CA 1.830 53.919 52.037 0.087 0.000 0.627 84 A CB -1.030 17.997 19.000 0.046 0.000 0.818 84 A HN 0.520 nan 8.150 nan 0.000 0.445 85 I N -0.516 120.081 120.570 0.046 0.000 2.315 85 I HA -0.225 3.947 4.170 0.003 0.000 0.248 85 I C 2.872 179.012 176.117 0.038 0.000 1.117 85 I CA 0.907 62.222 61.300 0.026 0.000 1.404 85 I CB -0.204 37.814 38.000 0.031 0.000 1.071 85 I HN 0.356 nan 8.210 nan 0.000 0.419 86 A N 0.324 123.189 122.820 0.075 0.000 1.929 86 A HA -0.219 4.103 4.320 0.003 0.000 0.216 86 A C 2.201 179.824 177.584 0.064 0.000 1.176 86 A CA 1.702 53.784 52.037 0.075 0.000 0.628 86 A CB -0.429 18.640 19.000 0.114 0.000 0.816 86 A HN 0.379 nan 8.150 nan 0.000 0.444 87 E N 0.478 120.724 120.200 0.077 0.000 2.077 87 E HA -0.134 4.218 4.350 0.003 0.000 0.193 87 E C 1.767 178.384 176.600 0.029 0.000 0.989 87 E CA 1.246 57.678 56.400 0.054 0.000 0.800 87 E CB -0.462 29.273 29.700 0.057 0.000 0.746 87 E HN 0.585 nan 8.360 nan 0.000 0.452 88 L N 0.365 121.600 121.223 0.021 0.000 2.131 88 L HA -0.141 4.201 4.340 0.003 0.000 0.210 88 L C 2.638 179.504 176.870 -0.007 0.000 1.092 88 L CA 1.655 56.497 54.840 0.003 0.000 0.759 88 L CB -0.423 41.632 42.059 -0.007 0.000 0.903 88 L HN 0.320 nan 8.230 nan 0.000 0.435 89 E N 0.396 120.592 120.200 -0.006 0.000 2.072 89 E HA -0.199 4.153 4.350 0.003 0.000 0.191 89 E C 2.333 178.927 176.600 -0.009 0.000 0.985 89 E CA 0.783 57.172 56.400 -0.018 0.000 0.801 89 E CB 0.123 29.813 29.700 -0.016 0.000 0.750 89 E HN 0.342 nan 8.360 nan 0.000 0.452 90 R N -0.237 120.266 120.500 0.006 0.000 2.120 90 R HA -0.070 4.271 4.340 0.003 0.000 0.234 90 R C 2.152 178.455 176.300 0.004 0.000 1.123 90 R CA 1.405 57.510 56.100 0.008 0.000 0.975 90 R CB -0.173 30.137 30.300 0.018 0.000 0.866 90 R HN 0.327 nan 8.270 nan 0.000 0.446 91 M N -0.552 119.050 119.600 0.003 0.000 2.659 91 M HA 0.083 4.565 4.480 0.003 0.000 0.243 91 M C 0.867 177.166 176.300 -0.002 0.000 1.111 91 M CA 0.732 56.034 55.300 0.003 0.000 1.070 91 M CB 0.627 33.230 32.600 0.004 0.000 1.525 91 M HN 0.417 nan 8.290 nan 0.000 0.517 92 G N 0.655 109.450 108.800 -0.009 0.000 2.143 92 G HA2 -0.258 3.704 3.960 0.003 0.000 0.248 92 G HA3 -0.258 3.704 3.960 0.003 0.000 0.248 92 G C 0.555 175.444 174.900 -0.019 0.000 0.991 92 G CA 0.347 45.438 45.100 -0.015 0.000 0.689 92 G HN 0.523 nan 8.290 nan 0.000 0.522 93 I N -0.753 119.805 120.570 -0.020 0.000 2.681 93 I HA 0.120 4.292 4.170 0.003 0.000 0.247 93 I C 1.276 177.368 176.117 -0.041 0.000 1.091 93 I CA 0.334 61.624 61.300 -0.017 0.000 1.442 93 I CB 0.005 38.002 38.000 -0.006 0.000 1.219 93 I HN 0.022 nan 8.210 nan 0.000 0.451 94 V N 3.031 122.914 119.914 -0.052 0.000 2.461 94 V HA 0.116 4.238 4.120 0.003 0.000 0.275 94 V C 0.836 176.859 176.094 -0.118 0.000 1.047 94 V CA -0.047 62.206 62.300 -0.077 0.000 0.955 94 V CB 1.300 33.084 31.823 -0.066 0.000 0.988 94 V HN 0.245 nan 8.190 nan 0.000 0.471 95 K N 2.924 123.215 120.400 -0.182 0.000 2.360 95 K HA 0.523 4.845 4.320 0.003 0.000 0.196 95 K C 0.182 176.701 176.600 -0.135 0.000 1.049 95 K CA 0.454 56.595 56.287 -0.244 0.000 1.049 95 K CB 1.407 33.518 32.500 -0.648 0.000 0.881 95 K HN 0.742 nan 8.250 nan 0.000 0.542 96 A N 0.295 123.055 122.820 -0.100 0.000 2.594 96 A HA 0.564 4.886 4.320 0.003 0.000 0.296 96 A C -1.462 176.053 177.584 -0.115 0.000 1.061 96 A CA -0.574 51.420 52.037 -0.072 0.000 0.689 96 A CB 1.568 20.560 19.000 -0.014 0.000 1.280 96 A HN -0.139 nan 8.150 nan 0.000 0.406 97 V N 2.559 122.382 119.914 -0.152 0.000 2.444 97 V HA 0.477 4.598 4.120 0.003 0.000 0.294 97 V C -0.547 175.405 176.094 -0.238 0.000 1.022 97 V CA -0.194 61.946 62.300 -0.265 0.000 0.850 97 V CB 1.396 32.963 31.823 -0.426 0.000 0.992 97 V HN 0.692 nan 8.190 nan 0.000 0.426 98 I N 4.102 124.533 120.570 -0.230 0.000 2.354 98 I HA 0.566 4.737 4.170 0.003 0.000 0.292 98 I C 0.093 175.955 176.117 -0.424 0.000 0.989 98 I CA -0.005 61.192 61.300 -0.172 0.000 1.188 98 I CB 1.982 40.025 38.000 0.071 0.000 1.342 98 I HN 0.599 nan 8.210 nan 0.000 0.457 99 T N 3.770 118.093 114.554 -0.385 0.000 2.896 99 T HA 0.295 4.647 4.350 0.003 0.000 0.297 99 T C 0.062 174.514 174.700 -0.415 0.000 1.108 99 T CA -0.307 61.496 62.100 -0.495 0.000 1.004 99 T CB 1.999 70.718 68.868 -0.248 0.000 1.159 99 T HN 0.673 nan 8.240 nan 0.000 0.499 100 Q N 1.005 120.522 119.800 -0.472 0.000 2.319 100 Q HA 0.219 4.560 4.340 0.003 0.000 0.209 100 Q C 0.007 175.861 176.000 -0.243 0.000 0.884 100 Q CA -0.195 55.329 55.803 -0.465 0.000 0.938 100 Q CB 0.391 28.874 28.738 -0.424 0.000 1.098 100 Q HN 0.497 nan 8.270 nan 0.000 0.517 101 N N 1.205 119.813 118.700 -0.153 0.000 2.503 101 N HA 0.083 4.825 4.740 0.003 0.000 0.267 101 N C 0.689 176.173 175.510 -0.044 0.000 1.214 101 N CA 0.225 53.237 53.050 -0.064 0.000 0.959 101 N CB 0.855 39.319 38.487 -0.038 0.000 1.142 101 N HN 0.224 nan 8.380 nan 0.000 0.455 102 I N -2.193 118.351 120.570 -0.042 0.000 4.025 102 I HA 0.214 4.386 4.170 0.003 0.000 0.336 102 I C 0.356 176.421 176.117 -0.087 0.000 1.390 102 I CA -0.251 61.013 61.300 -0.059 0.000 1.099 102 I CB 0.055 38.010 38.000 -0.074 0.000 1.049 102 I HN 0.192 nan 8.210 nan 0.000 0.394 103 D N 1.174 121.527 120.400 -0.079 0.000 2.355 103 D HA -0.066 4.576 4.640 0.003 0.000 0.218 103 D C 1.295 177.538 176.300 -0.094 0.000 1.004 103 D CA 0.272 54.215 54.000 -0.094 0.000 0.880 103 D CB -0.120 40.622 40.800 -0.097 0.000 0.911 103 D HN 0.448 nan 8.370 nan 0.000 0.528 104 M N -0.785 118.772 119.600 -0.072 0.000 2.762 104 M HA -0.235 4.246 4.480 0.003 0.000 0.190 104 M C 0.540 176.769 176.300 -0.118 0.000 0.586 104 M CA 0.312 55.578 55.300 -0.056 0.000 0.620 104 M CB -1.655 30.925 32.600 -0.034 0.000 2.269 104 M HN 0.161 nan 8.290 nan 0.000 0.563 105 L N -0.866 120.213 121.223 -0.240 0.000 2.275 105 L HA -0.169 4.173 4.340 0.003 0.000 0.215 105 L C 2.528 179.117 176.870 -0.467 0.000 1.119 105 L CA 1.002 55.546 54.840 -0.493 0.000 0.790 105 L CB -0.651 40.857 42.059 -0.919 0.000 0.919 105 L HN 0.492 nan 8.230 nan 0.000 0.443 106 H N 0.090 119.084 119.070 -0.128 0.000 2.357 106 H HA -0.132 4.426 4.556 0.003 0.000 0.301 106 H C 2.293 177.576 175.328 -0.075 0.000 1.082 106 H CA 1.467 57.486 56.048 -0.048 0.000 1.342 106 H CB 0.066 29.815 29.762 -0.021 0.000 1.389 106 H HN 0.382 nan 8.280 nan 0.000 0.511 107 Q N 0.541 120.371 119.800 0.050 0.000 2.046 107 Q HA -0.032 4.309 4.340 0.003 0.000 0.200 107 Q C 2.396 178.393 176.000 -0.006 0.000 0.975 107 Q CA 0.882 56.698 55.803 0.022 0.000 0.836 107 Q CB -0.088 28.660 28.738 0.017 0.000 0.896 107 Q HN 0.276 nan 8.270 nan 0.000 0.428 108 R N 0.004 120.475 120.500 -0.048 0.000 2.193 108 R HA -0.027 4.315 4.340 0.003 0.000 0.229 108 R C 1.671 177.945 176.300 -0.043 0.000 1.110 108 R CA 1.078 57.151 56.100 -0.045 0.000 0.988 108 R CB -0.195 30.058 30.300 -0.079 0.000 0.871 108 R HN 0.208 nan 8.270 nan 0.000 0.458 109 A N -0.610 122.139 122.820 -0.118 0.000 2.275 109 A HA 0.285 4.607 4.320 0.003 0.000 0.212 109 A C 1.365 178.987 177.584 0.064 0.000 1.201 109 A CA 0.740 52.692 52.037 -0.143 0.000 0.843 109 A CB 0.312 19.031 19.000 -0.469 0.000 0.873 109 A HN 0.415 nan 8.150 nan 0.000 0.492 110 G N -1.438 107.394 108.800 0.054 0.000 2.211 110 G HA2 -0.176 3.786 3.960 0.003 0.000 0.201 110 G HA3 -0.176 3.786 3.960 0.003 0.000 0.201 110 G C 0.322 175.252 174.900 0.051 0.000 0.997 110 G CA 0.091 45.233 45.100 0.070 0.000 0.652 110 G HN 0.522 nan 8.290 nan 0.000 0.500 111 S N 0.853 116.583 115.700 0.049 0.000 2.516 111 S HA 0.321 4.793 4.470 0.003 0.000 0.282 111 S C 1.483 176.094 174.600 0.017 0.000 1.286 111 S CA -0.133 58.086 58.200 0.031 0.000 1.066 111 S CB 1.171 64.393 63.200 0.037 0.000 0.884 111 S HN 0.442 nan 8.310 nan 0.000 0.491 112 R N 1.783 122.286 120.500 0.006 0.000 2.210 112 R HA 0.128 4.469 4.340 0.003 0.000 0.203 112 R C 0.811 177.110 176.300 -0.001 0.000 1.010 112 R CA 0.436 56.539 56.100 0.006 0.000 1.008 112 R CB 0.207 30.511 30.300 0.006 0.000 0.923 112 R HN 0.434 nan 8.270 nan 0.000 0.469 113 R N 1.217 121.707 120.500 -0.016 0.000 2.412 113 R HA 0.291 4.633 4.340 0.003 0.000 0.304 113 R C -1.684 174.588 176.300 -0.047 0.000 1.066 113 R CA -0.199 55.889 56.100 -0.021 0.000 0.923 113 R CB 1.387 31.677 30.300 -0.018 0.000 1.156 113 R HN -0.169 nan 8.270 nan 0.000 0.513 114 V N 6.414 126.305 119.914 -0.039 0.000 2.483 114 V HA 0.367 4.488 4.120 0.003 0.000 0.297 114 V C -0.312 175.755 176.094 -0.045 0.000 1.027 114 V CA -0.776 61.482 62.300 -0.070 0.000 0.855 114 V CB 1.837 33.632 31.823 -0.047 0.000 0.995 114 V HN 0.646 nan 8.190 nan 0.000 0.424 115 L N 4.556 125.744 121.223 -0.058 0.000 2.264 115 L HA 0.497 4.839 4.340 0.003 0.000 0.287 115 L C 0.284 177.127 176.870 -0.045 0.000 1.039 115 L CA -0.253 54.573 54.840 -0.024 0.000 0.829 115 L CB 0.945 43.003 42.059 -0.001 0.000 1.211 115 L HN 0.659 nan 8.230 nan 0.000 0.427 116 E N 4.379 124.564 120.200 -0.025 0.000 1.963 116 E HA 0.136 4.487 4.350 0.003 0.000 0.274 116 E C 0.744 177.341 176.600 -0.004 0.000 1.061 116 E CA -0.237 56.143 56.400 -0.033 0.000 0.847 116 E CB 1.046 30.736 29.700 -0.016 0.000 1.083 116 E HN 0.633 nan 8.360 nan 0.000 0.402 117 L N 1.990 123.193 121.223 -0.033 0.000 2.275 117 L HA -0.146 4.196 4.340 0.003 0.000 0.215 117 L C 1.117 178.114 176.870 0.212 0.000 1.119 117 L CA 0.875 55.737 54.840 0.037 0.000 0.790 117 L CB -0.206 41.837 42.059 -0.027 0.000 0.919 117 L HN 0.570 nan 8.230 nan 0.000 0.443 118 H N -0.616 118.449 119.070 -0.008 0.000 2.528 118 H HA 0.396 4.954 4.556 0.003 0.000 0.282 118 H C 1.044 176.342 175.328 -0.051 0.000 1.097 118 H CA -0.006 56.027 56.048 -0.025 0.000 1.121 118 H CB 0.047 29.791 29.762 -0.029 0.000 1.590 118 H HN 0.288 nan 8.280 nan 0.000 0.553 119 G N 0.877 109.718 108.800 0.069 0.000 2.593 119 G HA2 -0.092 3.870 3.960 0.003 0.000 0.237 119 G HA3 -0.092 3.870 3.960 0.003 0.000 0.237 119 G C -0.310 174.580 174.900 -0.016 0.000 1.312 119 G CA -0.066 45.037 45.100 0.005 0.000 0.896 119 G HN 0.955 nan 8.290 nan 0.000 0.574 120 S N -2.495 113.175 115.700 -0.049 0.000 2.595 120 S HA 0.591 5.063 4.470 0.003 0.000 0.270 120 S C 0.013 174.542 174.600 -0.118 0.000 1.145 120 S CA -0.024 58.132 58.200 -0.073 0.000 0.825 120 S CB 1.461 64.635 63.200 -0.044 0.000 1.107 120 S HN 1.073 nan 8.310 nan 0.000 0.461 121 M N 2.903 122.395 119.600 -0.180 0.000 3.435 121 M HA 0.165 4.646 4.480 0.003 0.000 0.205 121 M C 0.626 176.854 176.300 -0.119 0.000 1.324 121 M CA 0.006 55.121 55.300 -0.307 0.000 1.455 121 M CB -1.471 30.768 32.600 -0.603 0.000 1.240 121 M HN 0.871 nan 8.290 nan 0.000 0.477 122 D N 0.533 120.923 120.400 -0.016 0.000 2.202 122 D HA -0.004 4.638 4.640 0.003 0.000 0.214 122 D C 0.318 176.706 176.300 0.147 0.000 0.967 122 D CA 0.966 55.010 54.000 0.073 0.000 0.871 122 D CB 0.387 41.215 40.800 0.045 0.000 1.020 122 D HN 0.246 nan 8.370 nan 0.000 0.474 123 K N -0.710 119.763 120.400 0.122 0.000 2.443 123 K HA 0.610 4.932 4.320 0.003 0.000 0.251 123 K C -1.180 175.535 176.600 0.191 0.000 0.972 123 K CA -0.899 55.496 56.287 0.179 0.000 0.833 123 K CB 2.525 35.100 32.500 0.125 0.000 1.317 123 K HN -0.073 nan 8.250 nan 0.000 0.441 124 L N 0.711 122.111 121.223 0.295 0.000 2.333 124 L HA 0.472 4.814 4.340 0.003 0.000 0.263 124 L C -0.933 176.119 176.870 0.304 0.000 1.014 124 L CA -0.629 54.392 54.840 0.301 0.000 0.820 124 L CB 1.838 44.155 42.059 0.430 0.000 1.352 124 L HN 0.502 nan 8.230 nan 0.000 0.421 125 D N -0.031 120.515 120.400 0.244 0.000 2.649 125 D HA 0.212 4.854 4.640 0.003 0.000 0.249 125 D C -1.105 175.357 176.300 0.270 0.000 1.112 125 D CA -0.335 53.803 54.000 0.229 0.000 0.850 125 D CB 2.531 43.423 40.800 0.152 0.000 1.399 125 D HN 0.509 nan 8.370 nan 0.000 0.503 126 C N 3.228 122.696 119.300 0.280 0.000 2.566 126 C HA 0.140 4.602 4.460 0.003 0.000 0.393 126 C C 1.723 176.807 174.990 0.155 0.000 1.309 126 C CA -0.368 58.806 59.018 0.259 0.000 1.801 126 C CB -1.033 26.854 27.740 0.246 0.000 2.493 126 C HN 0.552 nan 8.230 nan 0.000 0.575 127 L N 4.457 125.800 121.223 0.200 0.000 2.376 127 L HA 0.049 4.391 4.340 0.003 0.000 0.219 127 L C 2.010 178.834 176.870 -0.077 0.000 1.133 127 L CA 1.653 56.566 54.840 0.121 0.000 0.816 127 L CB -0.596 41.596 42.059 0.222 0.000 0.933 127 L HN 0.732 nan 8.230 nan 0.000 0.449 128 D N -1.802 118.538 120.400 -0.101 0.000 2.269 128 D HA -0.035 4.607 4.640 0.003 0.000 0.220 128 D C 1.949 178.036 176.300 -0.354 0.000 0.962 128 D CA 1.464 55.351 54.000 -0.188 0.000 0.884 128 D CB 0.033 40.789 40.800 -0.073 0.000 1.023 128 D HN 0.478 nan 8.370 nan 0.000 0.484 129 C N -0.554 118.576 119.300 -0.284 0.000 3.038 129 C HA 0.295 4.757 4.460 0.003 0.000 0.279 129 C C 0.662 175.507 174.990 -0.242 0.000 1.276 129 C CA -0.214 58.655 59.018 -0.248 0.000 1.697 129 C CB -0.787 26.929 27.740 -0.041 0.000 2.032 129 C HN 0.366 nan 8.230 nan 0.000 0.636 130 H N -0.415 118.695 119.070 0.067 0.000 3.237 130 H HA -0.138 4.420 4.556 0.003 0.000 0.231 130 H C 0.192 175.528 175.328 0.014 0.000 1.148 130 H CA 1.518 57.594 56.048 0.045 0.000 1.155 130 H CB -1.919 27.858 29.762 0.025 0.000 1.210 130 H HN 0.704 nan 8.280 nan 0.000 0.317 131 E N 2.261 122.494 120.200 0.056 0.000 2.392 131 E HA 0.295 4.647 4.350 0.003 0.000 0.264 131 E C 0.409 176.906 176.600 -0.173 0.000 1.024 131 E CA 0.513 56.853 56.400 -0.099 0.000 0.903 131 E CB 0.728 30.340 29.700 -0.147 0.000 0.963 131 E HN 0.405 nan 8.360 nan 0.000 0.432 132 T N 1.366 115.739 114.554 -0.301 0.000 2.856 132 T HA 0.639 4.991 4.350 0.003 0.000 0.283 132 T C -0.859 173.615 174.700 -0.377 0.000 1.008 132 T CA -0.675 61.321 62.100 -0.175 0.000 0.997 132 T CB 0.488 69.335 68.868 -0.034 0.000 0.992 132 T HN 0.354 nan 8.240 nan 0.000 0.454 133 Y N -0.471 119.942 120.300 0.188 0.000 2.605 133 Y HA 0.522 5.074 4.550 0.003 0.000 0.343 133 Y C -0.032 175.984 175.900 0.193 0.000 1.036 133 Y CA -1.331 56.872 58.100 0.172 0.000 1.065 133 Y CB 1.648 40.265 38.460 0.262 0.000 1.288 133 Y HN 0.603 nan 8.280 nan 0.000 0.481 134 D N 0.688 121.263 120.400 0.292 0.000 2.210 134 D HA -0.051 4.591 4.640 0.003 0.000 0.249 134 D C 0.475 176.973 176.300 0.330 0.000 1.062 134 D CA -0.336 53.813 54.000 0.248 0.000 0.891 134 D CB 1.154 42.037 40.800 0.139 0.000 1.186 134 D HN 0.821 nan 8.370 nan 0.000 0.432 135 W N 2.415 123.806 121.300 0.152 0.000 2.341 135 W HA -0.260 4.402 4.660 0.003 0.000 0.283 135 W C 1.545 178.115 176.519 0.086 0.000 1.215 135 W CA 1.412 58.853 57.345 0.161 0.000 1.211 135 W CB 0.266 29.772 29.460 0.077 0.000 1.131 135 W HN 0.380 nan 8.180 nan 0.000 0.552 136 S N 0.296 115.998 115.700 0.003 0.000 2.469 136 S HA -0.227 4.245 4.470 0.003 0.000 0.238 136 S C 1.194 175.656 174.600 -0.229 0.000 0.998 136 S CA 1.522 59.633 58.200 -0.148 0.000 0.957 136 S CB -0.568 62.617 63.200 -0.024 0.000 0.764 136 S HN 0.511 nan 8.310 nan 0.000 0.514 137 E N -0.313 119.721 120.200 -0.277 0.000 2.435 137 E HA 0.109 4.461 4.350 0.003 0.000 0.195 137 E C 0.522 176.699 176.600 -0.704 0.000 1.029 137 E CA 0.563 56.676 56.400 -0.479 0.000 0.865 137 E CB -0.088 29.258 29.700 -0.591 0.000 0.833 137 E HN 0.681 nan 8.360 nan 0.000 0.510 138 F N -0.624 119.095 119.950 -0.385 0.000 2.752 138 F HA 0.025 4.553 4.527 0.003 0.000 0.310 138 F C 1.980 177.378 175.800 -0.670 0.000 1.097 138 F CA -0.164 57.549 58.000 -0.479 0.000 1.238 138 F CB -0.102 38.629 39.000 -0.449 0.000 1.061 138 F HN -0.161 nan 8.300 nan 0.000 0.591 139 V N -0.127 119.271 119.914 -0.860 0.000 2.233 139 V HA -0.358 3.764 4.120 0.003 0.000 0.252 139 V C 1.977 177.988 176.094 -0.139 0.000 1.063 139 V CA 2.417 64.245 62.300 -0.787 0.000 1.032 139 V CB -1.227 30.161 31.823 -0.725 0.000 0.645 139 V HN 0.342 nan 8.190 nan 0.000 0.446 140 E N 0.570 120.752 120.200 -0.028 0.000 2.077 140 E HA -0.213 4.138 4.350 0.003 0.000 0.193 140 E C 2.001 178.627 176.600 0.043 0.000 0.989 140 E CA 1.515 57.962 56.400 0.078 0.000 0.800 140 E CB -0.359 29.370 29.700 0.048 0.000 0.746 140 E HN 0.714 nan 8.360 nan 0.000 0.452 141 D N 0.517 120.922 120.400 0.009 0.000 2.117 141 D HA -0.171 4.470 4.640 0.003 0.000 0.197 141 D C 1.619 177.952 176.300 0.056 0.000 0.987 141 D CA 0.754 54.766 54.000 0.020 0.000 0.829 141 D CB -0.451 40.362 40.800 0.023 0.000 0.961 141 D HN 0.137 nan 8.370 nan 0.000 0.460 142 F N 1.253 121.153 119.950 -0.083 0.000 2.171 142 F HA -0.116 4.413 4.527 0.003 0.000 0.300 142 F C 1.803 177.620 175.800 0.028 0.000 1.090 142 F CA 1.239 59.216 58.000 -0.037 0.000 1.293 142 F CB -0.232 38.754 39.000 -0.023 0.000 1.013 142 F HN -0.112 nan 8.300 nan 0.000 0.486 143 N N 0.130 118.877 118.700 0.079 0.000 2.453 143 N HA -0.143 4.599 4.740 0.003 0.000 0.183 143 N C 1.531 177.006 175.510 -0.059 0.000 1.041 143 N CA 0.925 53.982 53.050 0.011 0.000 0.900 143 N CB -0.140 38.455 38.487 0.179 0.000 0.961 143 N HN 0.375 nan 8.380 nan 0.000 0.443 144 K N 0.390 120.759 120.400 -0.051 0.000 2.387 144 K HA 0.249 4.571 4.320 0.003 0.000 0.198 144 K C 1.000 177.553 176.600 -0.079 0.000 1.022 144 K CA 0.522 56.780 56.287 -0.049 0.000 1.128 144 K CB -0.397 32.089 32.500 -0.023 0.000 0.853 144 K HN 0.307 nan 8.250 nan 0.000 0.523 145 G N 0.228 108.937 108.800 -0.151 0.000 2.132 145 G HA2 -0.228 3.734 3.960 0.003 0.000 0.234 145 G HA3 -0.228 3.734 3.960 0.003 0.000 0.234 145 G C -0.163 174.686 174.900 -0.085 0.000 0.989 145 G CA 0.189 45.198 45.100 -0.151 0.000 0.676 145 G HN 0.607 nan 8.290 nan 0.000 0.522 146 E N 0.389 120.553 120.200 -0.060 0.000 2.089 146 E HA 0.484 4.836 4.350 0.003 0.000 0.284 146 E C 0.831 177.422 176.600 -0.014 0.000 1.023 146 E CA -0.846 55.544 56.400 -0.016 0.000 0.819 146 E CB 0.303 29.999 29.700 -0.006 0.000 1.076 146 E HN 0.374 nan 8.360 nan 0.000 0.396 147 I N 7.502 128.064 120.570 -0.013 0.000 2.668 147 I HA 0.032 4.204 4.170 0.003 0.000 0.285 147 I C -1.689 174.257 176.117 -0.284 0.000 1.168 147 I CA -1.503 59.732 61.300 -0.109 0.000 1.424 147 I CB 0.234 38.255 38.000 0.036 0.000 1.377 147 I HN 0.381 nan 8.210 nan 0.000 0.560 148 P HA 0.109 nan 4.420 nan 0.000 0.264 148 P C -0.831 176.120 177.300 -0.582 0.000 1.193 148 P CA 0.130 62.751 63.100 -0.798 0.000 0.763 148 P CB 0.601 31.322 31.700 -1.631 0.000 0.810 149 R N 1.659 121.939 120.500 -0.365 0.000 2.750 149 R HA 0.400 4.742 4.340 0.003 0.000 0.281 149 R C -0.470 175.731 176.300 -0.166 0.000 0.972 149 R CA -0.788 55.102 56.100 -0.349 0.000 0.912 149 R CB 1.830 31.848 30.300 -0.470 0.000 1.187 149 R HN 0.526 nan 8.270 nan 0.000 0.464 150 C N 2.339 121.578 119.300 -0.101 0.000 2.648 150 C HA 0.128 4.590 4.460 0.003 0.000 0.419 150 C C 1.584 176.596 174.990 0.037 0.000 1.352 150 C CA -0.066 58.986 59.018 0.057 0.000 1.816 150 C CB -0.266 27.579 27.740 0.176 0.000 2.598 150 C HN 0.850 nan 8.230 nan 0.000 0.598 151 R N 2.879 123.427 120.500 0.081 0.000 2.240 151 R HA 0.030 4.371 4.340 0.003 0.000 0.203 151 R C 2.227 178.594 176.300 0.112 0.000 1.011 151 R CA 1.470 57.610 56.100 0.067 0.000 1.007 151 R CB 0.040 30.368 30.300 0.047 0.000 0.911 151 R HN 0.817 nan 8.270 nan 0.000 0.468 152 K N 0.236 120.745 120.400 0.181 0.000 2.202 152 K HA -0.005 4.317 4.320 0.003 0.000 0.201 152 K C 1.878 178.526 176.600 0.080 0.000 1.051 152 K CA 1.039 57.398 56.287 0.121 0.000 0.977 152 K CB -0.596 31.979 32.500 0.126 0.000 0.792 152 K HN 0.488 nan 8.250 nan 0.000 0.469 153 C N -3.117 116.233 119.300 0.083 0.000 3.403 153 C HA 0.607 5.069 4.460 0.003 0.000 0.317 153 C C 1.922 176.936 174.990 0.040 0.000 1.346 153 C CA 0.432 59.483 59.018 0.056 0.000 1.743 153 C CB 0.123 27.895 27.740 0.053 0.000 2.308 153 C HN 1.234 nan 8.230 nan 0.000 0.675 154 G N 1.628 110.438 108.800 0.017 0.000 2.159 154 G HA2 -0.212 3.749 3.960 0.003 0.000 0.256 154 G HA3 -0.212 3.749 3.960 0.003 0.000 0.256 154 G C 0.166 175.012 174.900 -0.091 0.000 0.977 154 G CA 0.637 45.707 45.100 -0.050 0.000 0.652 154 G HN 1.169 nan 8.290 nan 0.000 0.531 155 S N -0.955 114.750 115.700 0.009 0.000 2.579 155 S HA 0.496 4.968 4.470 0.003 0.000 0.275 155 S C 0.960 175.564 174.600 0.008 0.000 1.345 155 S CA -0.013 58.262 58.200 0.125 0.000 1.031 155 S CB 0.452 63.781 63.200 0.215 0.000 0.892 155 S HN 0.353 nan 8.310 nan 0.000 0.529 156 Y N 2.171 122.536 120.300 0.108 0.000 2.524 156 Y HA 0.299 4.851 4.550 0.003 0.000 0.266 156 Y C -0.417 175.379 175.900 -0.173 0.000 1.180 156 Y CA -0.272 57.780 58.100 -0.080 0.000 1.244 156 Y CB 0.023 38.370 38.460 -0.188 0.000 1.125 156 Y HN 0.632 nan 8.280 nan 0.000 0.524 157 Y N -0.144 120.266 120.300 0.184 0.000 2.827 157 Y HA 0.376 4.927 4.550 0.003 0.000 0.373 157 Y C -0.103 176.021 175.900 0.373 0.000 1.198 157 Y CA -1.015 57.216 58.100 0.218 0.000 1.589 157 Y CB 0.110 38.659 38.460 0.149 0.000 1.682 157 Y HN -0.268 nan 8.280 nan 0.000 0.506 158 V N 2.284 122.503 119.914 0.510 0.000 2.304 158 V HA 0.187 4.309 4.120 0.003 0.000 0.269 158 V C 0.112 176.559 176.094 0.589 0.000 1.036 158 V CA -1.088 61.465 62.300 0.420 0.000 0.840 158 V CB 0.906 32.785 31.823 0.092 0.000 1.036 158 V HN 0.349 nan 8.190 nan 0.000 0.466 159 K N 7.935 128.527 120.400 0.320 0.000 2.227 159 K HA 0.437 4.759 4.320 0.003 0.000 0.280 159 K C -2.454 174.071 176.600 -0.125 0.000 1.041 159 K CA -1.831 54.334 56.287 -0.204 0.000 0.905 159 K CB 1.717 33.903 32.500 -0.524 0.000 1.068 159 K HN 0.352 nan 8.250 nan 0.000 0.470 160 P HA 0.107 nan 4.420 nan 0.000 0.274 160 P C -0.901 176.279 177.300 -0.200 0.000 1.237 160 P CA -0.233 62.791 63.100 -0.128 0.000 0.793 160 P CB 0.635 32.216 31.700 -0.199 0.000 0.977 161 R N 0.925 121.358 120.500 -0.113 0.000 4.792 161 R HA 0.218 4.560 4.340 0.003 0.000 0.205 161 R C 0.287 176.512 176.300 -0.124 0.000 1.875 161 R CA -0.238 55.798 56.100 -0.105 0.000 1.588 161 R CB -0.659 29.616 30.300 -0.042 0.000 1.401 161 R HN 0.364 nan 8.270 nan 0.000 0.834 162 V N -3.029 116.774 119.914 -0.185 0.000 2.919 162 V HA 0.491 4.613 4.120 0.003 0.000 0.316 162 V C 0.358 176.339 176.094 -0.189 0.000 1.077 162 V CA -1.130 61.074 62.300 -0.160 0.000 0.977 162 V CB 2.107 33.828 31.823 -0.171 0.000 1.039 162 V HN -0.110 nan 8.190 nan 0.000 0.441 163 V N 4.426 124.246 119.914 -0.156 0.000 2.470 163 V HA 0.304 4.426 4.120 0.003 0.000 0.276 163 V C 0.341 176.270 176.094 -0.274 0.000 1.040 163 V CA 0.138 62.325 62.300 -0.189 0.000 1.008 163 V CB 0.297 32.017 31.823 -0.172 0.000 0.990 163 V HN 0.717 nan 8.190 nan 0.000 0.477 164 L N 3.981 125.042 121.223 -0.270 0.000 2.331 164 L HA 0.618 4.960 4.340 0.003 0.000 0.268 164 L C -0.181 176.551 176.870 -0.230 0.000 1.015 164 L CA -0.828 53.821 54.840 -0.318 0.000 0.807 164 L CB 1.113 42.996 42.059 -0.293 0.000 1.293 164 L HN 0.358 nan 8.230 nan 0.000 0.451 165 F N 0.576 120.468 119.950 -0.097 0.000 2.553 165 F HA 0.309 4.838 4.527 0.003 0.000 0.356 165 F C 1.416 177.163 175.800 -0.088 0.000 1.142 165 F CA 0.992 58.932 58.000 -0.100 0.000 1.322 165 F CB 0.065 38.983 39.000 -0.136 0.000 1.126 165 F HN 0.700 nan 8.300 nan 0.000 0.599 166 G N 0.805 109.687 108.800 0.138 0.000 2.217 166 G HA2 -0.230 3.732 3.960 0.003 0.000 0.246 166 G HA3 -0.230 3.732 3.960 0.003 0.000 0.246 166 G C -0.066 174.846 174.900 0.020 0.000 0.990 166 G CA 0.167 45.298 45.100 0.051 0.000 0.627 166 G HN 0.780 nan 8.290 nan 0.000 0.522 167 E N 1.199 121.403 120.200 0.007 0.000 2.227 167 E HA 0.686 5.038 4.350 0.003 0.000 0.268 167 E C -2.553 174.046 176.600 -0.003 0.000 0.907 167 E CA -2.254 54.138 56.400 -0.013 0.000 0.786 167 E CB 2.519 32.191 29.700 -0.046 0.000 1.191 167 E HN 0.200 nan 8.360 nan 0.000 0.411 168 P HA 0.125 nan 4.420 nan 0.000 0.274 168 P C -0.204 177.117 177.300 0.034 0.000 1.246 168 P CA -0.433 62.683 63.100 0.026 0.000 0.795 168 P CB 0.929 32.645 31.700 0.025 0.000 1.006 169 L N 1.924 123.191 121.223 0.073 0.000 2.452 169 L HA 0.199 4.540 4.340 0.003 0.000 0.267 169 L C -1.593 175.329 176.870 0.086 0.000 1.188 169 L CA -1.873 53.027 54.840 0.101 0.000 0.821 169 L CB -0.150 42.014 42.059 0.175 0.000 1.102 169 L HN 0.310 nan 8.230 nan 0.000 0.470 170 P HA -0.006 nan 4.420 nan 0.000 0.264 170 P C -0.276 177.078 177.300 0.089 0.000 1.236 170 P CA -0.185 62.954 63.100 0.066 0.000 0.811 170 P CB 0.937 32.672 31.700 0.058 0.000 0.840 171 Q N 3.629 123.476 119.800 0.078 0.000 2.030 171 Q HA -0.169 4.172 4.340 0.003 0.000 0.204 171 Q C 2.021 178.094 176.000 0.122 0.000 0.986 171 Q CA 1.860 57.721 55.803 0.096 0.000 0.843 171 Q CB -0.374 28.394 28.738 0.051 0.000 0.904 171 Q HN 0.556 nan 8.270 nan 0.000 0.420 172 R N -0.237 120.307 120.500 0.073 0.000 2.120 172 R HA -0.062 4.280 4.340 0.003 0.000 0.234 172 R C 2.324 178.728 176.300 0.174 0.000 1.123 172 R CA 1.481 57.636 56.100 0.093 0.000 0.975 172 R CB -0.233 30.086 30.300 0.031 0.000 0.866 172 R HN 0.240 nan 8.270 nan 0.000 0.446 173 T N 1.391 116.023 114.554 0.129 0.000 2.809 173 T HA -0.072 4.280 4.350 0.003 0.000 0.260 173 T C 1.694 176.475 174.700 0.135 0.000 1.039 173 T CA 0.759 62.929 62.100 0.116 0.000 1.141 173 T CB -0.151 68.764 68.868 0.079 0.000 0.869 173 T HN 0.079 nan 8.240 nan 0.000 0.437 174 L N 0.893 122.205 121.223 0.149 0.000 2.042 174 L HA -0.007 4.334 4.340 0.003 0.000 0.210 174 L C 2.014 178.981 176.870 0.163 0.000 1.076 174 L CA 1.679 56.607 54.840 0.146 0.000 0.749 174 L CB -0.819 41.346 42.059 0.176 0.000 0.893 174 L HN 0.254 nan 8.230 nan 0.000 0.432 175 F N 0.473 120.457 119.950 0.057 0.000 2.095 175 F HA -0.220 4.308 4.527 0.002 0.000 0.298 175 F C 2.406 178.230 175.800 0.040 0.000 1.104 175 F CA 2.107 60.136 58.000 0.049 0.000 1.232 175 F CB -0.233 38.794 39.000 0.045 0.000 0.987 175 F HN 0.212 nan 8.300 nan 0.000 0.475 176 E N -0.071 120.226 120.200 0.162 0.000 2.106 176 E HA -0.185 4.167 4.350 0.003 0.000 0.192 176 E C 2.349 178.934 176.600 -0.024 0.000 0.984 176 E CA 0.849 57.281 56.400 0.054 0.000 0.806 176 E CB -0.346 29.430 29.700 0.127 0.000 0.750 176 E HN 0.505 nan 8.360 nan 0.000 0.458 177 A N 1.123 123.951 122.820 0.013 0.000 1.902 177 A HA -0.179 4.143 4.320 0.003 0.000 0.217 177 A C 2.119 179.679 177.584 -0.039 0.000 1.181 177 A CA 1.084 53.131 52.037 0.017 0.000 0.623 177 A CB -0.539 18.497 19.000 0.060 0.000 0.818 177 A HN 0.158 nan 8.150 nan 0.000 0.443 178 I N -0.624 119.893 120.570 -0.089 0.000 2.252 178 I HA -0.220 3.952 4.170 0.003 0.000 0.245 178 I C 2.544 178.528 176.117 -0.221 0.000 1.102 178 I CA 1.707 62.922 61.300 -0.141 0.000 1.385 178 I CB -0.272 37.651 38.000 -0.128 0.000 1.064 178 I HN 0.428 nan 8.210 nan 0.000 0.414 179 E N 1.458 121.476 120.200 -0.304 0.000 2.110 179 E HA -0.288 4.064 4.350 0.003 0.000 0.193 179 E C 1.889 178.233 176.600 -0.426 0.000 0.988 179 E CA 1.559 57.772 56.400 -0.312 0.000 0.804 179 E CB -0.107 29.421 29.700 -0.287 0.000 0.745 179 E HN 0.312 nan 8.360 nan 0.000 0.458 180 E N 0.123 120.111 120.200 -0.354 0.000 2.077 180 E HA -0.089 4.262 4.350 0.003 0.000 0.193 180 E C 1.858 178.278 176.600 -0.300 0.000 0.989 180 E CA 1.687 57.840 56.400 -0.412 0.000 0.800 180 E CB -0.675 28.972 29.700 -0.090 0.000 0.746 180 E HN 0.335 nan 8.360 nan 0.000 0.452 181 A N 0.381 123.114 122.820 -0.146 0.000 2.015 181 A HA -0.139 4.183 4.320 0.003 0.000 0.219 181 A C 1.967 179.442 177.584 -0.183 0.000 1.163 181 A CA 1.456 53.422 52.037 -0.119 0.000 0.646 181 A CB -0.305 18.563 19.000 -0.221 0.000 0.806 181 A HN 0.161 nan 8.150 nan 0.000 0.448 182 K N -0.937 119.336 120.400 -0.211 0.000 2.296 182 K HA -0.055 4.267 4.320 0.003 0.000 0.200 182 K C 1.284 177.843 176.600 -0.068 0.000 1.048 182 K CA 1.261 57.462 56.287 -0.144 0.000 0.966 182 K CB -0.101 32.324 32.500 -0.124 0.000 0.754 182 K HN 0.964 nan 8.250 nan 0.000 0.466 183 H N -1.689 117.341 119.070 -0.068 0.000 2.923 183 H HA 0.174 4.733 4.556 0.005 0.000 0.268 183 H C 0.577 175.836 175.328 -0.114 0.000 1.148 183 H CA -0.690 55.295 56.048 -0.106 0.000 1.146 183 H CB -0.396 29.274 29.762 -0.153 0.000 1.607 183 H HN 0.094 nan 8.280 nan 0.000 0.566 184 C N 1.849 121.206 119.300 0.095 0.000 2.580 184 C HA 0.193 4.655 4.460 0.003 0.000 0.371 184 C C 1.560 176.635 174.990 0.142 0.000 1.308 184 C CA 0.003 59.150 59.018 0.214 0.000 2.428 184 C CB 1.689 29.576 27.740 0.245 0.000 2.529 184 C HN 0.654 nan 8.230 nan 0.000 0.657 185 D N 0.722 121.218 120.400 0.160 0.000 2.417 185 D HA 0.288 4.930 4.640 0.003 0.000 0.207 185 D C 0.310 176.673 176.300 0.105 0.000 1.075 185 D CA 0.576 54.639 54.000 0.104 0.000 0.851 185 D CB 0.164 41.019 40.800 0.092 0.000 0.976 185 D HN 1.002 nan 8.370 nan 0.000 0.505 186 A N 0.003 122.907 122.820 0.139 0.000 2.459 186 A HA 0.575 4.896 4.320 0.003 0.000 0.296 186 A C -2.068 175.633 177.584 0.195 0.000 1.039 186 A CA -0.801 51.317 52.037 0.136 0.000 0.698 186 A CB 1.276 20.331 19.000 0.092 0.000 1.261 186 A HN 0.119 nan 8.150 nan 0.000 0.405 187 F N 2.909 122.885 119.950 0.043 0.000 2.499 187 F HA 0.695 5.224 4.527 0.002 0.000 0.333 187 F C -0.454 175.411 175.800 0.107 0.000 1.138 187 F CA -0.555 57.478 58.000 0.054 0.000 0.945 187 F CB 1.623 40.630 39.000 0.012 0.000 1.181 187 F HN 0.627 nan 8.300 nan 0.000 0.435 188 M N 7.437 126.885 119.600 -0.253 0.000 2.243 188 M HA 0.635 5.117 4.480 0.003 0.000 0.324 188 M C -1.894 174.276 176.300 -0.217 0.000 1.031 188 M CA -0.633 54.595 55.300 -0.120 0.000 0.949 188 M CB 1.409 33.958 32.600 -0.085 0.000 1.615 188 M HN 0.348 nan 8.290 nan 0.000 0.430 189 V N 5.516 125.396 119.914 -0.056 0.000 2.427 189 V HA 0.579 4.701 4.120 0.003 0.000 0.286 189 V C -0.699 175.361 176.094 -0.057 0.000 1.034 189 V CA -0.597 61.705 62.300 0.002 0.000 0.893 189 V CB 1.721 33.586 31.823 0.071 0.000 0.982 189 V HN 0.693 nan 8.190 nan 0.000 0.452 190 V N 3.196 123.095 119.914 -0.025 0.000 2.482 190 V HA 0.683 4.805 4.120 0.003 0.000 0.295 190 V C 0.665 176.731 176.094 -0.046 0.000 1.026 190 V CA 0.056 62.318 62.300 -0.064 0.000 0.856 190 V CB 1.197 32.965 31.823 -0.092 0.000 1.001 190 V HN 1.169 nan 8.190 nan 0.000 0.424 191 G N 3.490 112.264 108.800 -0.043 0.000 2.295 191 G HA2 -0.188 3.773 3.960 0.003 0.000 0.287 191 G HA3 -0.188 3.773 3.960 0.003 0.000 0.287 191 G C 0.038 174.948 174.900 0.017 0.000 1.055 191 G CA 0.754 45.837 45.100 -0.028 0.000 0.922 191 G HN 1.159 nan 8.290 nan 0.000 0.503 192 S N -1.182 114.558 115.700 0.066 0.000 2.547 192 S HA 0.708 5.180 4.470 0.003 0.000 0.281 192 S C 1.267 175.930 174.600 0.105 0.000 1.118 192 S CA 0.654 58.939 58.200 0.142 0.000 0.947 192 S CB 1.537 64.952 63.200 0.359 0.000 1.053 192 S HN 1.409 nan 8.310 nan 0.000 0.482 193 S N 4.068 119.830 115.700 0.104 0.000 2.527 193 S HA 0.137 4.609 4.470 0.003 0.000 0.222 193 S C 0.908 175.566 174.600 0.098 0.000 0.985 193 S CA 0.312 58.562 58.200 0.084 0.000 0.921 193 S CB -1.042 62.207 63.200 0.081 0.000 0.772 193 S HN 1.058 nan 8.310 nan 0.000 0.529 194 L N 0.110 121.404 121.223 0.117 0.000 3.678 194 L HA -0.179 4.163 4.340 0.003 0.000 0.425 194 L C 0.864 177.799 176.870 0.109 0.000 1.240 194 L CA -0.059 54.837 54.840 0.093 0.000 0.876 194 L CB -2.251 39.863 42.059 0.092 0.000 1.766 194 L HN 0.260 nan 8.230 nan 0.000 0.917 195 V N -1.729 118.256 119.914 0.120 0.000 2.685 195 V HA 0.089 4.210 4.120 0.003 0.000 0.244 195 V C 0.996 177.170 176.094 0.133 0.000 1.054 195 V CA 1.112 63.485 62.300 0.121 0.000 1.076 195 V CB 0.953 32.846 31.823 0.116 0.000 0.725 195 V HN 0.271 nan 8.190 nan 0.000 0.467 196 V N -1.058 118.948 119.914 0.154 0.000 2.769 196 V HA 0.387 4.509 4.120 0.003 0.000 0.312 196 V C -0.565 175.652 176.094 0.204 0.000 1.061 196 V CA -1.206 61.205 62.300 0.185 0.000 0.931 196 V CB 2.019 33.966 31.823 0.206 0.000 1.010 196 V HN 0.362 nan 8.190 nan 0.000 0.433 197 Y N 6.634 126.994 120.300 0.101 0.000 2.702 197 Y HA 0.149 4.701 4.550 0.003 0.000 0.336 197 Y C -1.007 174.980 175.900 0.146 0.000 1.235 197 Y CA -0.667 57.489 58.100 0.093 0.000 1.492 197 Y CB 1.131 39.633 38.460 0.069 0.000 1.308 197 Y HN 0.509 nan 8.280 nan 0.000 0.589 198 P HA 0.013 nan 4.420 nan 0.000 0.235 198 P C 0.930 177.980 177.300 -0.417 0.000 1.177 198 P CA 1.222 63.754 63.100 -0.946 0.000 0.785 198 P CB 0.092 31.292 31.700 -0.834 0.000 0.885 199 A N 1.580 124.300 122.820 -0.166 0.000 1.927 199 A HA -0.170 4.152 4.320 0.003 0.000 0.220 199 A C 2.465 179.888 177.584 -0.269 0.000 1.185 199 A CA 2.394 54.246 52.037 -0.308 0.000 0.639 199 A CB -1.515 17.532 19.000 0.078 0.000 0.820 199 A HN 0.266 nan 8.150 nan 0.000 0.451 200 A N -1.231 121.551 122.820 -0.063 0.000 2.015 200 A HA -0.035 4.287 4.320 0.003 0.000 0.219 200 A C 1.949 179.591 177.584 0.096 0.000 1.163 200 A CA 2.065 54.131 52.037 0.050 0.000 0.646 200 A CB -0.266 18.805 19.000 0.119 0.000 0.806 200 A HN 0.543 nan 8.150 nan 0.000 0.448 201 E N -0.365 119.833 120.200 -0.003 0.000 2.251 201 E HA 0.137 4.488 4.350 0.003 0.000 0.194 201 E C 1.736 178.295 176.600 -0.067 0.000 0.964 201 E CA 0.227 56.660 56.400 0.054 0.000 0.868 201 E CB -0.354 29.421 29.700 0.126 0.000 0.828 201 E HN 0.507 nan 8.360 nan 0.000 0.481 202 L N 1.064 122.146 121.223 -0.235 0.000 2.043 202 L HA -0.156 4.186 4.340 0.003 0.000 0.212 202 L C -0.708 175.811 176.870 -0.585 0.000 1.075 202 L CA 1.719 56.359 54.840 -0.334 0.000 0.752 202 L CB -1.412 40.491 42.059 -0.261 0.000 0.891 202 L HN 0.203 nan 8.230 nan 0.000 0.432 203 P HA -0.194 nan 4.420 nan 0.000 0.215 203 P C 1.194 178.094 177.300 -0.666 0.000 1.153 203 P CA 1.480 64.163 63.100 -0.695 0.000 0.853 203 P CB -0.056 31.428 31.700 -0.360 0.000 0.788 204 Y N -1.226 118.866 120.300 -0.347 0.000 2.293 204 Y HA -0.086 4.465 4.550 0.003 0.000 0.291 204 Y C 2.280 178.025 175.900 -0.259 0.000 1.137 204 Y CA 0.899 58.842 58.100 -0.263 0.000 1.202 204 Y CB -0.959 37.402 38.460 -0.165 0.000 0.990 204 Y HN -0.086 nan 8.280 nan 0.000 0.537 205 I N -0.844 119.631 120.570 -0.157 0.000 2.202 205 I HA -0.291 3.881 4.170 0.003 0.000 0.242 205 I C 2.540 178.503 176.117 -0.257 0.000 1.091 205 I CA 1.133 62.329 61.300 -0.175 0.000 1.368 205 I CB -0.516 37.377 38.000 -0.178 0.000 1.058 205 I HN 0.171 nan 8.210 nan 0.000 0.410 206 A N 0.654 123.204 122.820 -0.449 0.000 1.933 206 A HA -0.259 4.062 4.320 0.003 0.000 0.218 206 A C 2.245 179.653 177.584 -0.293 0.000 1.175 206 A CA 1.944 53.725 52.037 -0.427 0.000 0.628 206 A CB -0.438 18.097 19.000 -0.775 0.000 0.814 206 A HN 0.255 nan 8.150 nan 0.000 0.444 207 K N 0.543 120.740 120.400 -0.338 0.000 2.032 207 K HA -0.166 4.156 4.320 0.003 0.000 0.209 207 K C 2.049 178.559 176.600 -0.151 0.000 1.048 207 K CA 2.183 58.316 56.287 -0.256 0.000 0.927 207 K CB -0.308 31.996 32.500 -0.326 0.000 0.712 207 K HN 0.430 nan 8.250 nan 0.000 0.441 208 K N -0.442 119.886 120.400 -0.120 0.000 2.147 208 K HA -0.075 4.247 4.320 0.003 0.000 0.205 208 K C 1.674 178.232 176.600 -0.071 0.000 1.049 208 K CA 1.308 57.551 56.287 -0.073 0.000 0.936 208 K CB -0.225 32.243 32.500 -0.052 0.000 0.722 208 K HN 0.235 nan 8.250 nan 0.000 0.446 209 A N 0.078 122.845 122.820 -0.089 0.000 2.168 209 A HA 0.111 4.433 4.320 0.003 0.000 0.215 209 A C 1.393 178.945 177.584 -0.052 0.000 1.152 209 A CA 1.149 53.145 52.037 -0.068 0.000 0.716 209 A CB -0.402 18.550 19.000 -0.080 0.000 0.794 209 A HN 0.595 nan 8.150 nan 0.000 0.465 210 G N -2.481 106.282 108.800 -0.062 0.000 2.159 210 G HA2 0.140 4.102 3.960 0.003 0.000 0.227 210 G HA3 0.140 4.102 3.960 0.003 0.000 0.227 210 G C 0.399 175.281 174.900 -0.030 0.000 0.986 210 G CA 0.231 45.306 45.100 -0.043 0.000 0.651 210 G HN 1.514 nan 8.290 nan 0.000 0.523 211 A N 0.238 123.038 122.820 -0.035 0.000 2.386 211 A HA 0.621 4.943 4.320 0.003 0.000 0.248 211 A C 0.719 178.308 177.584 0.007 0.000 1.082 211 A CA 0.041 52.083 52.037 0.008 0.000 0.789 211 A CB 0.474 19.499 19.000 0.042 0.000 1.025 211 A HN 0.212 nan 8.150 nan 0.000 0.490 212 K N 1.261 121.688 120.400 0.045 0.000 2.270 212 K HA 0.347 4.668 4.320 0.003 0.000 0.276 212 K C -0.457 176.197 176.600 0.089 0.000 1.023 212 K CA 0.115 56.430 56.287 0.048 0.000 0.955 212 K CB 0.719 33.253 32.500 0.057 0.000 0.975 212 K HN 0.626 nan 8.250 nan 0.000 0.471 213 M N 4.020 123.671 119.600 0.085 0.000 2.243 213 M HA 0.483 4.964 4.480 0.003 0.000 0.324 213 M C -0.183 176.347 176.300 0.383 0.000 1.031 213 M CA -0.527 54.889 55.300 0.193 0.000 0.949 213 M CB 0.797 33.320 32.600 -0.128 0.000 1.615 213 M HN 0.400 nan 8.290 nan 0.000 0.430 214 I N 3.760 124.591 120.570 0.436 0.000 2.608 214 I HA 0.626 4.798 4.170 0.003 0.000 0.295 214 I C -0.898 175.237 176.117 0.030 0.000 1.049 214 I CA -0.793 60.645 61.300 0.231 0.000 1.063 214 I CB 3.031 41.087 38.000 0.092 0.000 1.248 214 I HN 0.688 nan 8.210 nan 0.000 0.424 215 I N 5.790 126.196 120.570 -0.273 0.000 2.619 215 I HA 0.553 4.725 4.170 0.003 0.000 0.292 215 I C -1.626 174.326 176.117 -0.274 0.000 1.100 215 I CA -0.614 60.381 61.300 -0.509 0.000 1.043 215 I CB 2.046 39.305 38.000 -1.235 0.000 1.239 215 I HN 0.237 nan 8.210 nan 0.000 0.420 216 V N 6.522 126.319 119.914 -0.195 0.000 2.409 216 V HA 0.578 4.700 4.120 0.003 0.000 0.290 216 V C -0.755 175.271 176.094 -0.113 0.000 1.017 216 V CA -0.471 61.754 62.300 -0.125 0.000 0.841 216 V CB 1.469 33.238 31.823 -0.090 0.000 1.003 216 V HN 0.783 nan 8.190 nan 0.000 0.426 217 N N 2.234 120.875 118.700 -0.099 0.000 2.494 217 N HA 0.678 5.419 4.740 0.003 0.000 0.270 217 N C 0.613 176.092 175.510 -0.051 0.000 1.285 217 N CA 0.048 53.055 53.050 -0.073 0.000 0.812 217 N CB 2.240 40.678 38.487 -0.082 0.000 1.557 217 N HN 0.509 nan 8.380 nan 0.000 0.487 218 A N 0.715 123.514 122.820 -0.035 0.000 2.066 218 A HA 0.127 4.449 4.320 0.003 0.000 0.218 218 A C 0.053 177.626 177.584 -0.018 0.000 1.157 218 A CA 1.317 53.340 52.037 -0.024 0.000 0.670 218 A CB -0.180 18.810 19.000 -0.016 0.000 0.804 218 A HN 0.670 nan 8.150 nan 0.000 0.453 219 E N -0.816 119.373 120.200 -0.018 0.000 2.383 219 E HA 0.360 4.712 4.350 0.003 0.000 0.275 219 E C -2.838 173.753 176.600 -0.014 0.000 0.918 219 E CA -2.364 54.030 56.400 -0.010 0.000 0.764 219 E CB 2.369 32.070 29.700 0.001 0.000 1.252 219 E HN 0.072 nan 8.360 nan 0.000 0.449 220 P HA -0.027 nan 4.420 nan 0.000 0.270 220 P C -0.527 176.781 177.300 0.012 0.000 1.227 220 P CA -0.023 63.075 63.100 -0.003 0.000 0.788 220 P CB 0.664 32.370 31.700 0.010 0.000 0.926 221 T N -2.611 111.958 114.554 0.025 0.000 2.883 221 T HA 0.377 4.729 4.350 0.003 0.000 0.296 221 T C 0.879 175.630 174.700 0.085 0.000 1.117 221 T CA -0.791 61.342 62.100 0.055 0.000 1.006 221 T CB 0.995 69.897 68.868 0.058 0.000 1.191 221 T HN 0.052 nan 8.240 nan 0.000 0.508 222 M N 1.169 120.830 119.600 0.102 0.000 2.549 222 M HA 0.320 4.801 4.480 0.003 0.000 0.260 222 M C 1.996 178.394 176.300 0.163 0.000 1.076 222 M CA 1.053 56.423 55.300 0.117 0.000 1.090 222 M CB -1.022 31.643 32.600 0.110 0.000 1.418 222 M HN 0.913 nan 8.290 nan 0.000 0.486 223 A N -1.411 121.523 122.820 0.191 0.000 2.238 223 A HA 0.026 4.348 4.320 0.003 0.000 0.210 223 A C 1.575 179.313 177.584 0.256 0.000 1.179 223 A CA 0.580 52.737 52.037 0.199 0.000 0.827 223 A CB -0.479 18.629 19.000 0.181 0.000 0.856 223 A HN 0.331 nan 8.150 nan 0.000 0.488 224 D N 0.993 121.548 120.400 0.259 0.000 2.170 224 D HA -0.166 4.476 4.640 0.003 0.000 0.193 224 D C -0.652 175.804 176.300 0.261 0.000 1.004 224 D CA 1.875 56.045 54.000 0.283 0.000 0.860 224 D CB -1.366 39.504 40.800 0.117 0.000 0.931 224 D HN 0.324 nan 8.370 nan 0.000 0.448 225 P HA -0.107 nan 4.420 nan 0.000 0.218 225 P C 1.579 178.892 177.300 0.022 0.000 1.146 225 P CA 0.927 64.075 63.100 0.079 0.000 0.813 225 P CB -0.247 31.493 31.700 0.067 0.000 0.778 226 I N -7.163 113.360 120.570 -0.078 0.000 3.684 226 I HA 0.152 4.324 4.170 0.003 0.000 0.304 226 I C 0.111 176.022 176.117 -0.344 0.000 1.278 226 I CA 0.014 61.160 61.300 -0.257 0.000 1.272 226 I CB -0.518 37.192 38.000 -0.483 0.000 1.029 226 I HN -0.317 nan 8.210 nan 0.000 0.458 227 F N 2.728 122.639 119.950 -0.064 0.000 2.410 227 F HA 0.236 4.765 4.527 0.003 0.000 0.348 227 F C 1.429 177.217 175.800 -0.018 0.000 1.106 227 F CA -0.188 57.789 58.000 -0.038 0.000 1.163 227 F CB 0.596 39.581 39.000 -0.026 0.000 1.129 227 F HN -0.000 nan 8.300 nan 0.000 0.516 228 D N 1.590 122.075 120.400 0.142 0.000 2.178 228 D HA -0.045 4.597 4.640 0.003 0.000 0.202 228 D C 0.148 176.509 176.300 0.101 0.000 0.974 228 D CA 1.394 55.447 54.000 0.088 0.000 0.841 228 D CB 0.383 41.219 40.800 0.061 0.000 0.953 228 D HN 0.078 nan 8.370 nan 0.000 0.478 229 V N 1.131 121.127 119.914 0.137 0.000 2.760 229 V HA 0.253 4.375 4.120 0.003 0.000 0.309 229 V C -0.500 175.632 176.094 0.063 0.000 1.077 229 V CA -0.944 61.406 62.300 0.082 0.000 0.910 229 V CB 2.597 34.453 31.823 0.055 0.000 1.008 229 V HN 0.024 nan 8.190 nan 0.000 0.424 230 K N 4.632 125.042 120.400 0.017 0.000 2.471 230 K HA 0.807 5.129 4.320 0.003 0.000 0.252 230 K C -1.719 174.853 176.600 -0.045 0.000 0.938 230 K CA -0.662 55.597 56.287 -0.048 0.000 0.796 230 K CB 2.609 35.095 32.500 -0.024 0.000 1.161 230 K HN 0.540 nan 8.250 nan 0.000 0.425 231 I N 3.695 124.222 120.570 -0.073 0.000 2.465 231 I HA 0.332 4.503 4.170 0.003 0.000 0.291 231 I C -0.509 175.574 176.117 -0.056 0.000 1.014 231 I CA -1.310 59.959 61.300 -0.051 0.000 1.093 231 I CB 1.817 39.790 38.000 -0.046 0.000 1.267 231 I HN 0.515 nan 8.210 nan 0.000 0.431 232 I N 4.978 125.525 120.570 -0.038 0.000 2.315 232 I HA 0.713 4.885 4.170 0.003 0.000 0.291 232 I C 0.634 176.734 176.117 -0.028 0.000 1.006 232 I CA 0.189 61.469 61.300 -0.034 0.000 1.265 232 I CB 0.452 38.439 38.000 -0.022 0.000 1.387 232 I HN 0.852 nan 8.210 nan 0.000 0.475 233 G N 6.598 115.380 108.800 -0.031 0.000 2.324 233 G HA2 0.132 4.094 3.960 0.003 0.000 0.293 233 G HA3 0.132 4.094 3.960 0.003 0.000 0.293 233 G C -1.337 173.546 174.900 -0.029 0.000 1.297 233 G CA -0.964 44.120 45.100 -0.026 0.000 0.853 233 G HN 0.372 nan 8.290 nan 0.000 0.535 234 K N 0.547 120.932 120.400 -0.025 0.000 2.234 234 K HA 0.530 4.852 4.320 0.003 0.000 0.282 234 K C 1.333 177.911 176.600 -0.035 0.000 1.039 234 K CA 0.153 56.423 56.287 -0.027 0.000 0.928 234 K CB 1.884 34.373 32.500 -0.018 0.000 1.039 234 K HN 0.643 nan 8.250 nan 0.000 0.470 235 A N 3.461 126.252 122.820 -0.050 0.000 1.883 235 A HA -0.157 4.165 4.320 0.003 0.000 0.217 235 A C 2.108 179.660 177.584 -0.054 0.000 1.186 235 A CA 2.159 54.157 52.037 -0.065 0.000 0.624 235 A CB -1.062 17.879 19.000 -0.098 0.000 0.822 235 A HN 0.949 nan 8.150 nan 0.000 0.444 236 G N -1.025 107.747 108.800 -0.046 0.000 2.501 236 G HA2 -0.140 3.822 3.960 0.003 0.000 0.220 236 G HA3 -0.140 3.822 3.960 0.003 0.000 0.220 236 G C 1.367 176.265 174.900 -0.002 0.000 1.114 236 G CA 1.107 46.196 45.100 -0.019 0.000 0.757 236 G HN 0.709 nan 8.290 nan 0.000 0.559 237 E N -0.685 119.509 120.200 -0.010 0.000 2.175 237 E HA 0.079 4.431 4.350 0.003 0.000 0.195 237 E C 2.622 179.217 176.600 -0.008 0.000 0.934 237 E CA 0.073 56.471 56.400 -0.004 0.000 0.870 237 E CB 0.117 29.814 29.700 -0.006 0.000 0.838 237 E HN 0.225 nan 8.360 nan 0.000 0.474 238 V N 2.255 122.159 119.914 -0.016 0.000 2.307 238 V HA -0.224 3.897 4.120 0.003 0.000 0.245 238 V C 2.348 178.432 176.094 -0.017 0.000 1.045 238 V CA 1.194 63.483 62.300 -0.018 0.000 1.024 238 V CB -0.364 31.443 31.823 -0.028 0.000 0.651 238 V HN 0.298 nan 8.190 nan 0.000 0.449 239 L N 0.614 121.824 121.223 -0.022 0.000 1.990 239 L HA -0.129 4.213 4.340 0.003 0.000 0.213 239 L C 0.407 177.277 176.870 -0.001 0.000 1.072 239 L CA 2.686 57.515 54.840 -0.018 0.000 0.755 239 L CB -2.670 39.371 42.059 -0.029 0.000 0.889 239 L HN 0.368 nan 8.230 nan 0.000 0.432 240 P HA -0.157 nan 4.420 nan 0.000 0.220 240 P C 1.365 178.670 177.300 0.009 0.000 1.148 240 P CA 1.183 64.293 63.100 0.017 0.000 0.803 240 P CB -0.063 31.652 31.700 0.025 0.000 0.782 241 K N -0.017 120.385 120.400 0.003 0.000 2.057 241 K HA -0.016 4.305 4.320 0.003 0.000 0.206 241 K C 2.332 178.933 176.600 0.001 0.000 1.050 241 K CA 0.930 57.218 56.287 0.002 0.000 0.935 241 K CB -0.803 31.696 32.500 -0.001 0.000 0.715 241 K HN 0.278 nan 8.250 nan 0.000 0.439 242 I N 0.972 121.541 120.570 -0.001 0.000 2.226 242 I HA -0.248 3.924 4.170 0.003 0.000 0.245 242 I C 2.330 178.449 176.117 0.003 0.000 1.100 242 I CA 0.883 62.182 61.300 -0.001 0.000 1.374 242 I CB -0.341 37.656 38.000 -0.005 0.000 1.057 242 I HN -0.157 nan 8.210 nan 0.000 0.413 243 V N 1.195 121.112 119.914 0.005 0.000 2.295 243 V HA -0.303 3.819 4.120 0.003 0.000 0.246 243 V C 3.057 179.155 176.094 0.008 0.000 1.049 243 V CA 2.519 64.824 62.300 0.008 0.000 1.024 243 V CB -1.419 30.413 31.823 0.015 0.000 0.648 243 V HN 0.609 nan 8.190 nan 0.000 0.447 244 E N 0.297 120.502 120.200 0.007 0.000 2.070 244 E HA -0.365 3.987 4.350 0.003 0.000 0.197 244 E C 2.027 178.630 176.600 0.005 0.000 1.004 244 E CA 1.861 58.264 56.400 0.005 0.000 0.805 244 E CB -0.719 28.984 29.700 0.004 0.000 0.744 244 E HN 0.732 nan 8.360 nan 0.000 0.451 245 E N -0.002 120.201 120.200 0.004 0.000 2.110 245 E HA -0.093 4.259 4.350 0.003 0.000 0.193 245 E C 2.047 178.650 176.600 0.006 0.000 0.988 245 E CA 1.276 57.679 56.400 0.005 0.000 0.804 245 E CB -0.298 29.405 29.700 0.004 0.000 0.745 245 E HN 0.354 nan 8.360 nan 0.000 0.458 246 V N 0.873 120.790 119.914 0.006 0.000 2.343 246 V HA -0.254 3.868 4.120 0.003 0.000 0.247 246 V C 2.222 178.320 176.094 0.007 0.000 1.051 246 V CA 2.157 64.461 62.300 0.007 0.000 1.036 246 V CB -0.446 31.381 31.823 0.007 0.000 0.654 246 V HN 0.251 nan 8.190 nan 0.000 0.451 247 K N -0.252 120.152 120.400 0.006 0.000 2.057 247 K HA -0.201 4.120 4.320 0.003 0.000 0.207 247 K C 2.423 179.026 176.600 0.005 0.000 1.049 247 K CA 1.531 57.822 56.287 0.006 0.000 0.931 247 K CB -0.252 32.251 32.500 0.005 0.000 0.714 247 K HN 0.287 nan 8.250 nan 0.000 0.440 248 R N 1.123 121.626 120.500 0.005 0.000 2.081 248 R HA -0.086 4.256 4.340 0.003 0.000 0.235 248 R C 2.195 178.498 176.300 0.005 0.000 1.131 248 R CA 1.091 57.194 56.100 0.004 0.000 0.960 248 R CB -0.167 30.135 30.300 0.004 0.000 0.856 248 R HN 0.147 nan 8.270 nan 0.000 0.436 249 L N 0.236 121.462 121.223 0.006 0.000 2.093 249 L HA -0.142 4.200 4.340 0.003 0.000 0.208 249 L C 2.573 179.447 176.870 0.006 0.000 1.085 249 L CA 0.939 55.783 54.840 0.006 0.000 0.755 249 L CB -0.377 41.687 42.059 0.008 0.000 0.904 249 L HN 0.111 nan 8.230 nan 0.000 0.435 250 R N 0.386 120.890 120.500 0.006 0.000 2.115 250 R HA -0.002 4.340 4.340 0.003 0.000 0.230 250 R C 1.467 177.771 176.300 0.005 0.000 1.111 250 R CA 1.158 57.261 56.100 0.006 0.000 0.976 250 R CB -0.890 29.413 30.300 0.006 0.000 0.870 250 R HN 0.340 nan 8.270 nan 0.000 0.445 251 S N 0.954 116.656 115.700 0.005 0.000 3.208 251 S HA 0.511 4.982 4.470 0.003 0.000 0.195 251 S C 0.208 174.811 174.600 0.004 0.000 1.394 251 S CA 0.314 58.516 58.200 0.004 0.000 1.127 251 S CB -0.085 63.117 63.200 0.003 0.000 1.282 251 S HN 0.331 nan 8.310 nan 0.000 0.513 252 E N 0.000 120.203 120.200 0.004 0.000 2.725 252 E HA 0.000 4.352 4.350 0.003 0.000 0.291 252 E CA 0.000 56.402 56.400 0.004 0.000 0.976 252 E CB 0.000 29.703 29.700 0.004 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440