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 1jsu_1_A DATA FIRST_RESID 13 DATA SEQUENCE GTYGVVYKAR NKLTGEVVAL KKIRLDTETE GVPSTAIREI SLLKELNHPN DATA SEQUENCE IVKLLDVIHT ENKLYLVFEF LHQDLKKFMD ASALTGIPLP LIKSYLFQLL DATA SEQUENCE QGLAFCHSHR VLHRDLKPQN LLINTEGAIK LADFGLARAF GVPVRTYXHE DATA SEQUENCE VVTLWYRAPE ILLGCKYYST AVDIWSLGCI FAEMVTRRAL FPGDSEIDQL DATA SEQUENCE FRIFRTLGTP DEVVWPGVTS MPDYKPSFPK WARQDFSKVV PPLDEDGRSL DATA SEQUENCE LSQMLHYDPN KRISAKAALA HPFFQDVTKP VPHLRL 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 13 G C 0.000 174.927 174.900 0.045 0.000 0.946 13 G CA 0.000 45.124 45.100 0.040 0.000 0.502 14 T N -0.797 113.793 114.554 0.060 0.000 0.709 14 T HA -0.218 4.132 4.350 -0.001 0.000 0.756 14 T C -0.545 174.208 174.700 0.088 0.000 0.989 14 T CA 0.650 62.792 62.100 0.070 0.000 3.990 14 T CB -1.082 67.810 68.868 0.041 0.000 2.255 14 T HN 1.556 nan 8.240 nan 0.000 0.391 15 Y N 3.089 123.389 120.300 -0.001 0.000 2.377 15 Y HA 0.494 5.044 4.550 -0.001 0.000 0.330 15 Y C 0.887 176.784 175.900 -0.006 0.000 1.108 15 Y CA 1.451 59.549 58.100 -0.004 0.000 1.308 15 Y CB 0.446 38.904 38.460 -0.003 0.000 1.216 15 Y HN 1.440 nan 8.280 nan 0.000 0.518 16 G N 2.714 111.155 108.800 -0.598 0.000 2.381 16 G HA2 0.204 4.164 3.960 -0.001 0.000 0.672 16 G HA3 0.204 4.164 3.960 -0.001 0.000 0.672 16 G C -2.298 172.449 174.900 -0.255 0.000 1.324 16 G CA -0.634 44.213 45.100 -0.422 0.000 0.975 16 G HN 0.789 nan 8.290 nan 0.000 0.593 17 V N -0.895 118.897 119.914 -0.205 0.000 3.102 17 V HA 0.874 4.994 4.120 -0.001 0.000 0.312 17 V C -0.164 175.858 176.094 -0.120 0.000 1.135 17 V CA -0.784 61.413 62.300 -0.171 0.000 1.022 17 V CB 2.173 33.859 31.823 -0.228 0.000 1.056 17 V HN 1.195 nan 8.190 nan 0.000 0.436 18 V N 1.238 121.092 119.914 -0.101 0.000 2.686 18 V HA 0.414 4.533 4.120 -0.001 0.000 0.306 18 V C -1.419 174.659 176.094 -0.025 0.000 1.065 18 V CA -0.806 61.483 62.300 -0.018 0.000 0.894 18 V CB 1.931 33.778 31.823 0.040 0.000 1.004 18 V HN 0.712 nan 8.190 nan 0.000 0.424 19 Y N 3.956 124.269 120.300 0.020 0.000 2.436 19 Y HA 0.397 4.946 4.550 -0.001 0.000 0.336 19 Y C 0.480 176.371 175.900 -0.015 0.000 1.049 19 Y CA 0.425 58.528 58.100 0.004 0.000 1.294 19 Y CB 0.772 39.251 38.460 0.032 0.000 1.179 19 Y HN 0.537 nan 8.280 nan 0.000 0.520 20 K N 2.383 122.854 120.400 0.119 0.000 2.350 20 K HA 0.934 5.254 4.320 -0.001 0.000 0.241 20 K C -1.620 174.969 176.600 -0.020 0.000 0.994 20 K CA -0.889 55.375 56.287 -0.038 0.000 0.839 20 K CB 1.545 33.911 32.500 -0.223 0.000 1.244 20 K HN 0.651 nan 8.250 nan 0.000 0.443 21 A N 2.262 125.037 122.820 -0.074 0.000 2.577 21 A HA 0.466 4.786 4.320 -0.001 0.000 0.297 21 A C -1.721 175.825 177.584 -0.064 0.000 1.060 21 A CA -0.754 51.253 52.037 -0.050 0.000 0.697 21 A CB 1.546 20.530 19.000 -0.025 0.000 1.281 21 A HN 0.764 nan 8.150 nan 0.000 0.402 22 R N 1.202 121.670 120.500 -0.052 0.000 2.637 22 R HA 0.552 4.891 4.340 -0.001 0.000 0.291 22 R C -0.083 176.202 176.300 -0.024 0.000 0.963 22 R CA -0.464 55.613 56.100 -0.039 0.000 0.901 22 R CB 1.416 31.691 30.300 -0.041 0.000 1.160 22 R HN 0.916 nan 8.270 nan 0.000 0.457 23 N N 1.707 120.398 118.700 -0.015 0.000 2.477 23 N HA 0.344 5.084 4.740 -0.001 0.000 0.167 23 N C -1.072 174.433 175.510 -0.007 0.000 1.351 23 N CA 0.467 53.510 53.050 -0.013 0.000 1.087 23 N CB 0.718 39.197 38.487 -0.013 0.000 1.263 23 N HN 0.669 nan 8.380 nan 0.000 0.408 24 K N -1.608 118.790 120.400 -0.003 0.000 2.652 24 K HA 0.331 4.651 4.320 -0.001 0.000 0.276 24 K C -0.975 175.626 176.600 0.002 0.000 0.934 24 K CA -0.627 55.661 56.287 0.000 0.000 0.719 24 K CB 0.776 33.275 32.500 -0.002 0.000 1.387 24 K HN 0.107 nan 8.250 nan 0.000 0.338 25 L N -0.936 120.288 121.223 0.001 0.000 7.336 25 L HA -0.295 4.045 4.340 -0.001 0.000 0.172 25 L C 1.687 178.560 176.870 0.005 0.000 1.169 25 L CA 1.886 56.726 54.840 0.000 0.000 1.369 25 L CB -1.713 40.343 42.059 -0.003 0.000 2.701 25 L HN 1.113 nan 8.230 nan 0.000 1.115 26 T N -1.084 113.471 114.554 0.002 0.000 2.701 26 T HA 0.041 4.390 4.350 -0.001 0.000 0.263 26 T C 0.817 175.524 174.700 0.011 0.000 1.040 26 T CA 1.391 63.493 62.100 0.004 0.000 1.147 26 T CB -0.449 68.416 68.868 -0.005 0.000 0.865 26 T HN 0.811 nan 8.240 nan 0.000 0.426 27 G N 1.497 110.302 108.800 0.009 0.000 3.714 27 G HA2 0.354 4.314 3.960 -0.001 0.000 0.276 27 G HA3 0.354 4.314 3.960 -0.001 0.000 0.276 27 G C 0.703 175.616 174.900 0.021 0.000 1.058 27 G CA -0.064 45.047 45.100 0.018 0.000 1.700 27 G HN 0.773 nan 8.290 nan 0.000 0.605 28 E N 0.054 120.270 120.200 0.026 0.000 2.076 28 E HA -0.014 4.335 4.350 -0.001 0.000 0.190 28 E C 0.385 176.997 176.600 0.020 0.000 0.979 28 E CA 0.294 56.706 56.400 0.019 0.000 0.807 28 E CB 0.079 29.789 29.700 0.016 0.000 0.761 28 E HN 0.184 nan 8.360 nan 0.000 0.454 29 V N 2.934 122.874 119.914 0.043 0.000 2.439 29 V HA 0.352 4.471 4.120 -0.001 0.000 0.282 29 V C 0.124 176.282 176.094 0.107 0.000 1.039 29 V CA -0.719 61.599 62.300 0.031 0.000 0.913 29 V CB 1.177 33.002 31.823 0.005 0.000 0.983 29 V HN 0.316 nan 8.190 nan 0.000 0.460 30 V N 1.916 121.872 119.914 0.071 0.000 3.040 30 V HA 1.061 5.181 4.120 -0.001 0.000 0.312 30 V C -0.278 175.901 176.094 0.141 0.000 1.115 30 V CA -0.816 61.567 62.300 0.139 0.000 0.998 30 V CB 1.976 33.847 31.823 0.080 0.000 1.042 30 V HN 1.114 nan 8.190 nan 0.000 0.433 31 A N 3.164 126.127 122.820 0.240 0.000 2.374 31 A HA 0.862 5.182 4.320 -0.001 0.000 0.317 31 A C -0.905 176.821 177.584 0.237 0.000 1.094 31 A CA -0.801 51.380 52.037 0.241 0.000 0.765 31 A CB 1.619 20.836 19.000 0.362 0.000 1.268 31 A HN 1.109 nan 8.150 nan 0.000 0.438 32 L N 1.539 122.893 121.223 0.219 0.000 2.309 32 L HA 0.528 4.868 4.340 -0.001 0.000 0.282 32 L C -0.068 176.956 176.870 0.257 0.000 1.036 32 L CA -0.420 54.561 54.840 0.234 0.000 0.806 32 L CB 1.512 43.715 42.059 0.240 0.000 1.220 32 L HN 0.823 nan 8.230 nan 0.000 0.429 33 K N 4.443 124.999 120.400 0.259 0.000 2.324 33 K HA 0.447 4.767 4.320 -0.001 0.000 0.253 33 K C -1.286 175.375 176.600 0.103 0.000 0.932 33 K CA -0.736 55.674 56.287 0.206 0.000 0.799 33 K CB 1.871 34.551 32.500 0.300 0.000 1.154 33 K HN 0.404 nan 8.250 nan 0.000 0.425 34 K N 4.608 125.000 120.400 -0.012 0.000 2.422 34 K HA 0.482 4.802 4.320 -0.001 0.000 0.251 34 K C -1.320 175.178 176.600 -0.170 0.000 0.933 34 K CA -0.708 55.432 56.287 -0.245 0.000 0.798 34 K CB 1.271 33.517 32.500 -0.424 0.000 1.238 34 K HN 0.556 nan 8.250 nan 0.000 0.428 35 I N 3.079 123.522 120.570 -0.210 0.000 2.436 35 I HA 0.366 4.536 4.170 -0.001 0.000 0.289 35 I C -0.341 175.701 176.117 -0.124 0.000 1.010 35 I CA -1.042 60.184 61.300 -0.123 0.000 1.098 35 I CB 1.969 39.913 38.000 -0.093 0.000 1.266 35 I HN 0.417 nan 8.210 nan 0.000 0.434 36 R N 5.241 125.696 120.500 -0.075 0.000 2.390 36 R HA 0.615 4.954 4.340 -0.001 0.000 0.291 36 R C -1.108 175.176 176.300 -0.027 0.000 1.070 36 R CA -0.095 55.976 56.100 -0.047 0.000 1.014 36 R CB 0.692 30.977 30.300 -0.024 0.000 1.007 36 R HN 0.500 nan 8.270 nan 0.000 0.466 37 L N 1.734 122.953 121.223 -0.007 0.000 2.334 37 L HA 0.374 4.714 4.340 -0.001 0.000 0.276 37 L C -0.322 176.562 176.870 0.022 0.000 1.014 37 L CA -1.043 53.804 54.840 0.011 0.000 0.815 37 L CB 1.772 43.855 42.059 0.041 0.000 1.268 37 L HN 0.506 nan 8.230 nan 0.000 0.428 38 D N 0.959 121.371 120.400 0.021 0.000 2.325 38 D HA 0.109 4.748 4.640 -0.001 0.000 0.251 38 D C 0.726 177.045 176.300 0.030 0.000 1.196 38 D CA -0.088 53.925 54.000 0.022 0.000 0.866 38 D CB 1.538 42.348 40.800 0.017 0.000 1.101 38 D HN 0.514 nan 8.370 nan 0.000 0.476 39 T N 2.643 117.215 114.554 0.029 0.000 3.014 39 T HA -0.096 4.253 4.350 -0.001 0.000 0.263 39 T C 1.377 176.092 174.700 0.024 0.000 1.078 39 T CA 0.634 62.752 62.100 0.031 0.000 1.135 39 T CB 0.233 69.117 68.868 0.027 0.000 0.895 39 T HN 0.405 nan 8.240 nan 0.000 0.480 40 E N 0.747 120.959 120.200 0.020 0.000 2.415 40 E HA 0.120 4.470 4.350 -0.001 0.000 0.197 40 E C -0.006 176.605 176.600 0.017 0.000 1.007 40 E CA 0.450 56.860 56.400 0.017 0.000 0.890 40 E CB 0.514 30.223 29.700 0.014 0.000 0.891 40 E HN 0.148 nan 8.360 nan 0.000 0.496 41 T N 0.375 114.940 114.554 0.019 0.000 2.993 41 T HA 0.280 4.630 4.350 -0.001 0.000 0.312 41 T C -0.791 173.921 174.700 0.020 0.000 1.115 41 T CA -0.301 61.810 62.100 0.018 0.000 1.027 41 T CB 1.366 70.243 68.868 0.015 0.000 1.116 41 T HN 0.013 nan 8.240 nan 0.000 0.464 42 E N 0.783 120.995 120.200 0.020 0.000 4.625 42 E HA -0.268 4.081 4.350 -0.001 0.000 0.165 42 E C 0.950 177.566 176.600 0.026 0.000 1.173 42 E CA 2.301 58.713 56.400 0.021 0.000 2.452 42 E CB -1.747 27.964 29.700 0.017 0.000 1.745 42 E HN 1.526 nan 8.360 nan 0.000 0.486 43 G N 0.684 109.502 108.800 0.031 0.000 2.528 43 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.262 43 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.262 43 G C 0.071 174.990 174.900 0.032 0.000 1.200 43 G CA 0.782 45.909 45.100 0.045 0.000 0.951 43 G HN 0.820 nan 8.290 nan 0.000 0.566 44 V N 3.468 123.402 119.914 0.033 0.000 2.485 44 V HA 0.329 4.449 4.120 -0.001 0.000 0.287 44 V C -1.241 174.847 176.094 -0.010 0.000 1.022 44 V CA -0.083 62.207 62.300 -0.017 0.000 1.067 44 V CB 0.643 32.442 31.823 -0.039 0.000 0.967 44 V HN 0.614 nan 8.190 nan 0.000 0.479 45 P HA 0.055 nan 4.420 nan 0.000 0.266 45 P C 0.934 178.233 177.300 -0.001 0.000 1.195 45 P CA 0.127 63.224 63.100 -0.005 0.000 0.768 45 P CB 0.529 32.224 31.700 -0.009 0.000 0.838 46 S N 0.607 116.312 115.700 0.008 0.000 2.423 46 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 46 S C 1.637 176.245 174.600 0.014 0.000 1.014 46 S CA 1.652 59.860 58.200 0.013 0.000 0.965 46 S CB -1.586 61.625 63.200 0.018 0.000 0.785 46 S HN 0.603 nan 8.310 nan 0.000 0.495 47 T N 1.073 115.634 114.554 0.012 0.000 2.708 47 T HA 0.094 4.443 4.350 -0.001 0.000 0.266 47 T C 2.064 176.778 174.700 0.023 0.000 1.037 47 T CA 1.088 63.198 62.100 0.017 0.000 1.146 47 T CB -0.951 67.925 68.868 0.012 0.000 0.865 47 T HN 0.543 nan 8.240 nan 0.000 0.435 48 A N 1.297 124.125 122.820 0.013 0.000 1.930 48 A HA 0.137 4.457 4.320 -0.001 0.000 0.217 48 A C 2.400 179.987 177.584 0.004 0.000 1.175 48 A CA 1.161 53.204 52.037 0.009 0.000 0.627 48 A CB -0.901 18.087 19.000 -0.021 0.000 0.815 48 A HN 0.549 nan 8.150 nan 0.000 0.443 49 I N -0.929 119.641 120.570 0.000 0.000 2.286 49 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 49 I C 2.805 178.930 176.117 0.013 0.000 1.115 49 I CA 1.333 62.635 61.300 0.002 0.000 1.392 49 I CB -0.172 37.832 38.000 0.006 0.000 1.065 49 I HN 0.304 nan 8.210 nan 0.000 0.418 50 R N 0.094 120.607 120.500 0.023 0.000 2.062 50 R HA -0.171 4.169 4.340 -0.001 0.000 0.229 50 R C 2.230 178.560 176.300 0.050 0.000 1.128 50 R CA 1.409 57.529 56.100 0.034 0.000 0.960 50 R CB -0.305 30.018 30.300 0.038 0.000 0.855 50 R HN 0.365 nan 8.270 nan 0.000 0.432 51 E N 1.133 121.374 120.200 0.068 0.000 2.051 51 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 51 E C 1.873 178.505 176.600 0.054 0.000 0.991 51 E CA 1.204 57.670 56.400 0.110 0.000 0.799 51 E CB 0.006 29.796 29.700 0.150 0.000 0.748 51 E HN 0.269 nan 8.360 nan 0.000 0.449 52 I N 1.085 121.670 120.570 0.024 0.000 2.202 52 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 52 I C 2.768 178.867 176.117 -0.030 0.000 1.091 52 I CA 1.271 62.561 61.300 -0.017 0.000 1.368 52 I CB -0.460 37.522 38.000 -0.030 0.000 1.058 52 I HN 0.227 nan 8.210 nan 0.000 0.410 53 S N 1.522 117.213 115.700 -0.016 0.000 2.368 53 S HA -0.133 4.337 4.470 -0.001 0.000 0.225 53 S C 1.990 176.572 174.600 -0.031 0.000 1.030 53 S CA 1.028 59.217 58.200 -0.019 0.000 0.999 53 S CB -0.877 62.319 63.200 -0.006 0.000 0.844 53 S HN 0.389 nan 8.310 nan 0.000 0.459 54 L N -0.032 121.173 121.223 -0.030 0.000 2.068 54 L HA 0.083 4.422 4.340 -0.001 0.000 0.204 54 L C 2.640 179.420 176.870 -0.149 0.000 1.076 54 L CA 0.592 55.399 54.840 -0.055 0.000 0.753 54 L CB -0.603 41.455 42.059 -0.002 0.000 0.910 54 L HN 0.277 nan 8.230 nan 0.000 0.439 55 L N 1.054 122.161 121.223 -0.195 0.000 2.083 55 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 55 L C 2.568 179.335 176.870 -0.173 0.000 1.083 55 L CA 1.762 56.425 54.840 -0.295 0.000 0.752 55 L CB -0.715 41.240 42.059 -0.174 0.000 0.899 55 L HN 0.327 nan 8.230 nan 0.000 0.433 56 K N -1.152 119.183 120.400 -0.108 0.000 2.504 56 K HA -0.102 4.218 4.320 -0.001 0.000 0.195 56 K C 1.010 177.575 176.600 -0.057 0.000 1.036 56 K CA 1.173 57.413 56.287 -0.078 0.000 0.984 56 K CB -0.187 32.276 32.500 -0.063 0.000 0.788 56 K HN 0.426 nan 8.250 nan 0.000 0.488 57 E N 0.839 121.001 120.200 -0.063 0.000 2.501 57 E HA 0.175 4.524 4.350 -0.001 0.000 0.201 57 E C -0.330 176.252 176.600 -0.029 0.000 1.016 57 E CA -0.103 56.280 56.400 -0.028 0.000 0.920 57 E CB 0.435 30.125 29.700 -0.016 0.000 1.023 57 E HN 0.260 nan 8.360 nan 0.000 0.474 58 L N 1.888 123.078 121.223 -0.055 0.000 2.637 58 L HA 0.295 4.634 4.340 -0.001 0.000 0.241 58 L C -0.211 176.636 176.870 -0.038 0.000 1.398 58 L CA -0.571 54.281 54.840 0.021 0.000 0.895 58 L CB 0.347 42.323 42.059 -0.138 0.000 1.183 58 L HN -0.082 nan 8.230 nan 0.000 0.497 59 N N 2.132 120.811 118.700 -0.034 0.000 2.469 59 N HA 0.158 4.897 4.740 -0.001 0.000 0.239 59 N C -1.133 174.185 175.510 -0.320 0.000 1.053 59 N CA 0.195 53.172 53.050 -0.123 0.000 0.937 59 N CB 0.312 38.758 38.487 -0.068 0.000 1.163 59 N HN 0.399 nan 8.380 nan 0.000 0.509 60 H N 3.593 122.380 119.070 -0.471 0.000 2.930 60 H HA 0.310 4.866 4.556 -0.000 0.000 0.371 60 H C -2.111 173.023 175.328 -0.323 0.000 1.169 60 H CA -1.473 54.202 56.048 -0.621 0.000 1.157 60 H CB 2.715 31.900 29.762 -0.962 0.000 1.789 60 H HN 0.282 nan 8.280 nan 0.000 0.547 61 P HA -0.058 nan 4.420 nan 0.000 0.225 61 P C -0.106 177.112 177.300 -0.137 0.000 1.148 61 P CA 1.004 63.905 63.100 -0.332 0.000 0.779 61 P CB 0.369 31.838 31.700 -0.386 0.000 0.780 62 N N -0.541 118.197 118.700 0.062 0.000 2.328 62 N HA 0.276 5.016 4.740 -0.001 0.000 0.247 62 N C -0.213 175.351 175.510 0.090 0.000 1.165 62 N CA -0.126 52.986 53.050 0.103 0.000 0.873 62 N CB 0.320 38.886 38.487 0.131 0.000 1.125 62 N HN 0.128 nan 8.380 nan 0.000 0.513 63 I N 0.931 121.546 120.570 0.076 0.000 2.500 63 I HA 0.213 4.383 4.170 -0.001 0.000 0.286 63 I C -0.335 175.822 176.117 0.066 0.000 1.063 63 I CA -1.059 60.300 61.300 0.098 0.000 1.062 63 I CB 2.263 40.308 38.000 0.076 0.000 1.223 63 I HN -0.231 nan 8.210 nan 0.000 0.435 64 V N 6.854 126.824 119.914 0.093 0.000 2.506 64 V HA -0.043 4.076 4.120 -0.001 0.000 0.296 64 V C 0.828 177.020 176.094 0.163 0.000 1.004 64 V CA 0.019 62.369 62.300 0.084 0.000 1.150 64 V CB -0.367 31.471 31.823 0.025 0.000 0.911 64 V HN 0.561 nan 8.190 nan 0.000 0.476 65 K N 4.242 124.720 120.400 0.131 0.000 2.412 65 K HA 0.168 4.488 4.320 -0.001 0.000 0.281 65 K C -0.340 176.363 176.600 0.173 0.000 1.027 65 K CA -0.493 55.859 56.287 0.109 0.000 0.989 65 K CB 1.006 33.530 32.500 0.039 0.000 0.935 65 K HN 0.469 nan 8.250 nan 0.000 0.475 66 L N 5.399 126.634 121.223 0.021 0.000 2.260 66 L HA 0.143 4.483 4.340 -0.001 0.000 0.289 66 L C 0.584 177.343 176.870 -0.184 0.000 1.057 66 L CA 0.350 55.026 54.840 -0.274 0.000 0.811 66 L CB 0.433 42.317 42.059 -0.292 0.000 1.184 66 L HN 0.628 nan 8.230 nan 0.000 0.429 67 L N 2.989 124.100 121.223 -0.186 0.000 2.354 67 L HA 0.370 4.710 4.340 -0.001 0.000 0.212 67 L C 0.107 176.909 176.870 -0.112 0.000 1.091 67 L CA 0.244 55.021 54.840 -0.106 0.000 0.828 67 L CB -0.074 41.952 42.059 -0.056 0.000 0.973 67 L HN 0.632 nan 8.230 nan 0.000 0.461 68 D N -1.765 118.542 120.400 -0.154 0.000 2.694 68 D HA 0.434 5.074 4.640 -0.001 0.000 0.260 68 D C -1.589 174.636 176.300 -0.124 0.000 1.250 68 D CA -0.193 53.739 54.000 -0.112 0.000 0.763 68 D CB 2.539 43.291 40.800 -0.080 0.000 1.311 68 D HN -0.321 nan 8.370 nan 0.000 0.420 69 V N 1.670 121.541 119.914 -0.072 0.000 2.760 69 V HA 0.620 4.740 4.120 -0.001 0.000 0.309 69 V C -0.641 175.464 176.094 0.017 0.000 1.077 69 V CA -0.638 61.639 62.300 -0.038 0.000 0.910 69 V CB 1.782 33.578 31.823 -0.046 0.000 1.008 69 V HN 0.427 nan 8.190 nan 0.000 0.424 70 I N 3.818 124.436 120.570 0.081 0.000 2.468 70 I HA 0.408 4.578 4.170 -0.001 0.000 0.284 70 I C -0.614 175.634 176.117 0.219 0.000 1.038 70 I CA -0.338 61.033 61.300 0.118 0.000 1.083 70 I CB 1.416 39.451 38.000 0.059 0.000 1.223 70 I HN 0.584 nan 8.210 nan 0.000 0.443 71 H N 5.555 124.665 119.070 0.067 0.000 2.724 71 H HA 0.478 5.033 4.556 -0.001 0.000 0.278 71 H C 0.069 175.434 175.328 0.061 0.000 1.159 71 H CA -0.479 55.606 56.048 0.061 0.000 1.254 71 H CB 0.475 30.255 29.762 0.030 0.000 1.412 71 H HN 0.745 nan 8.280 nan 0.000 0.488 72 T N 0.824 115.561 114.554 0.306 0.000 2.867 72 T HA 0.073 4.422 4.350 -0.001 0.000 0.286 72 T C 1.582 176.338 174.700 0.093 0.000 1.022 72 T CA -0.292 61.900 62.100 0.154 0.000 0.933 72 T CB 0.807 69.785 68.868 0.183 0.000 1.280 72 T HN 0.562 nan 8.240 nan 0.000 0.566 73 E N 1.782 122.013 120.200 0.052 0.000 2.097 73 E HA -0.248 4.101 4.350 -0.001 0.000 0.196 73 E C 0.762 177.395 176.600 0.055 0.000 1.000 73 E CA 2.259 58.673 56.400 0.024 0.000 0.804 73 E CB -0.646 29.069 29.700 0.024 0.000 0.740 73 E HN 0.858 nan 8.360 nan 0.000 0.454 74 N N -0.678 118.075 118.700 0.087 0.000 2.110 74 N HA 0.206 4.946 4.740 -0.001 0.000 0.230 74 N C -0.622 174.930 175.510 0.071 0.000 1.353 74 N CA -0.378 52.721 53.050 0.082 0.000 0.807 74 N CB 0.534 39.051 38.487 0.050 0.000 1.244 74 N HN -0.044 nan 8.380 nan 0.000 0.504 75 K N 0.190 120.647 120.400 0.096 0.000 2.443 75 K HA 0.567 4.886 4.320 -0.001 0.000 0.251 75 K C -1.822 174.796 176.600 0.030 0.000 0.972 75 K CA -0.968 55.317 56.287 -0.004 0.000 0.833 75 K CB 2.451 34.909 32.500 -0.071 0.000 1.317 75 K HN -0.019 nan 8.250 nan 0.000 0.441 76 L N 2.514 123.660 121.223 -0.129 0.000 2.406 76 L HA 0.423 4.762 4.340 -0.001 0.000 0.270 76 L C -1.874 174.914 176.870 -0.137 0.000 0.982 76 L CA -0.341 54.434 54.840 -0.107 0.000 0.843 76 L CB 0.777 42.697 42.059 -0.230 0.000 1.225 76 L HN 0.502 nan 8.230 nan 0.000 0.412 77 Y N 5.165 125.454 120.300 -0.018 0.000 2.323 77 Y HA 0.634 5.183 4.550 -0.000 0.000 0.331 77 Y C -0.277 175.593 175.900 -0.051 0.000 1.092 77 Y CA -0.493 57.599 58.100 -0.014 0.000 1.150 77 Y CB 1.570 40.023 38.460 -0.013 0.000 1.200 77 Y HN 0.362 nan 8.280 nan 0.000 0.472 78 L N 4.532 125.815 121.223 0.100 0.000 2.349 78 L HA 0.489 4.829 4.340 -0.001 0.000 0.278 78 L C -1.096 175.725 176.870 -0.082 0.000 0.996 78 L CA -1.054 53.735 54.840 -0.086 0.000 0.825 78 L CB 1.551 43.525 42.059 -0.142 0.000 1.243 78 L HN 0.315 nan 8.230 nan 0.000 0.412 79 V N 3.797 123.610 119.914 -0.168 0.000 2.334 79 V HA 0.345 4.464 4.120 -0.001 0.000 0.267 79 V C -0.156 175.828 176.094 -0.185 0.000 1.040 79 V CA -0.118 62.133 62.300 -0.082 0.000 0.866 79 V CB 0.712 32.499 31.823 -0.060 0.000 1.019 79 V HN 0.373 nan 8.190 nan 0.000 0.468 80 F N 2.021 122.007 119.950 0.061 0.000 2.497 80 F HA 0.428 4.954 4.527 -0.001 0.000 0.331 80 F C 0.734 176.572 175.800 0.063 0.000 1.060 80 F CA -0.930 57.102 58.000 0.054 0.000 0.989 80 F CB 1.214 40.251 39.000 0.061 0.000 1.245 80 F HN 0.467 nan 8.300 nan 0.000 0.486 81 E N 1.875 122.266 120.200 0.318 0.000 2.344 81 E HA 0.077 4.427 4.350 -0.001 0.000 0.270 81 E C -1.379 175.325 176.600 0.173 0.000 1.021 81 E CA -0.295 56.215 56.400 0.182 0.000 0.887 81 E CB 0.552 30.321 29.700 0.115 0.000 0.997 81 E HN 0.456 nan 8.360 nan 0.000 0.429 82 F N 5.152 125.118 119.950 0.026 0.000 2.404 82 F HA 0.404 4.931 4.527 -0.001 0.000 0.345 82 F C -1.347 174.399 175.800 -0.089 0.000 1.110 82 F CA -0.565 57.418 58.000 -0.030 0.000 1.130 82 F CB 0.551 39.519 39.000 -0.054 0.000 1.129 82 F HN 0.375 nan 8.300 nan 0.000 0.500 83 L N 6.194 126.671 121.223 -1.243 0.000 2.386 83 L HA 0.339 4.679 4.340 -0.001 0.000 0.271 83 L C 0.530 176.651 176.870 -1.249 0.000 0.993 83 L CA -0.514 53.775 54.840 -0.917 0.000 0.819 83 L CB 1.871 43.688 42.059 -0.403 0.000 1.294 83 L HN 0.667 nan 8.230 nan 0.000 0.414 84 H N -0.103 118.612 119.070 -0.591 0.000 2.319 84 H HA -0.097 4.459 4.556 -0.001 0.000 0.297 84 H C 0.485 175.734 175.328 -0.132 0.000 1.097 84 H CA 1.557 57.480 56.048 -0.208 0.000 1.285 84 H CB 0.029 29.781 29.762 -0.017 0.000 1.368 84 H HN 0.541 nan 8.280 nan 0.000 0.495 85 Q N 0.060 119.850 119.800 -0.018 0.000 2.615 85 Q HA 0.280 4.620 4.340 -0.001 0.000 0.298 85 Q C -1.819 174.137 176.000 -0.072 0.000 1.023 85 Q CA -0.905 54.892 55.803 -0.010 0.000 0.768 85 Q CB 2.020 30.787 28.738 0.048 0.000 1.500 85 Q HN 0.278 nan 8.270 nan 0.000 0.441 86 D N -0.138 120.246 120.400 -0.026 0.000 2.350 86 D HA 0.213 4.853 4.640 -0.001 0.000 0.238 86 D C 0.346 176.658 176.300 0.020 0.000 0.989 86 D CA -0.719 53.251 54.000 -0.050 0.000 0.921 86 D CB 0.690 41.459 40.800 -0.053 0.000 1.297 86 D HN 0.584 nan 8.370 nan 0.000 0.490 87 L N -0.032 121.186 121.223 -0.009 0.000 2.079 87 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 87 L C 2.053 179.023 176.870 0.167 0.000 1.081 87 L CA 1.528 56.426 54.840 0.098 0.000 0.752 87 L CB -0.308 41.766 42.059 0.025 0.000 0.896 87 L HN 0.531 nan 8.230 nan 0.000 0.433 88 K N 0.699 121.159 120.400 0.099 0.000 2.002 88 K HA -0.230 4.090 4.320 -0.001 0.000 0.209 88 K C 1.972 178.646 176.600 0.124 0.000 1.048 88 K CA 1.654 58.008 56.287 0.111 0.000 0.930 88 K CB -0.087 32.461 32.500 0.079 0.000 0.714 88 K HN -0.074 nan 8.250 nan 0.000 0.438 89 K N -0.407 120.064 120.400 0.117 0.000 2.097 89 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 89 K C 1.908 178.612 176.600 0.174 0.000 1.049 89 K CA 1.259 57.619 56.287 0.120 0.000 0.933 89 K CB -0.573 31.989 32.500 0.103 0.000 0.717 89 K HN 0.172 nan 8.250 nan 0.000 0.442 90 F N 0.886 120.872 119.950 0.060 0.000 2.102 90 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 90 F C 1.862 177.730 175.800 0.113 0.000 1.105 90 F CA 1.603 59.658 58.000 0.091 0.000 1.239 90 F CB -0.212 38.863 39.000 0.125 0.000 0.991 90 F HN -0.042 nan 8.300 nan 0.000 0.474 91 M N -0.357 119.318 119.600 0.125 0.000 2.159 91 M HA -0.207 4.273 4.480 -0.001 0.000 0.263 91 M C 1.751 178.044 176.300 -0.012 0.000 1.063 91 M CA 1.664 56.978 55.300 0.023 0.000 1.110 91 M CB -0.643 32.023 32.600 0.110 0.000 1.374 91 M HN 0.024 nan 8.290 nan 0.000 0.411 92 D N 0.754 121.172 120.400 0.029 0.000 2.117 92 D HA -0.093 4.547 4.640 -0.001 0.000 0.197 92 D C 1.971 178.260 176.300 -0.018 0.000 0.987 92 D CA 1.620 55.632 54.000 0.020 0.000 0.829 92 D CB -0.127 40.700 40.800 0.044 0.000 0.961 92 D HN 0.337 nan 8.370 nan 0.000 0.460 93 A N -0.072 122.723 122.820 -0.042 0.000 2.015 93 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 93 A C 2.147 179.643 177.584 -0.147 0.000 1.163 93 A CA 1.500 53.490 52.037 -0.079 0.000 0.646 93 A CB -0.139 18.823 19.000 -0.064 0.000 0.806 93 A HN 0.173 nan 8.150 nan 0.000 0.448 94 S N -1.262 114.321 115.700 -0.196 0.000 2.554 94 S HA 0.423 4.893 4.470 -0.001 0.000 0.226 94 S C 1.667 176.229 174.600 -0.064 0.000 0.980 94 S CA 0.681 58.792 58.200 -0.149 0.000 0.939 94 S CB -0.407 62.681 63.200 -0.187 0.000 0.832 94 S HN 0.716 nan 8.310 nan 0.000 0.486 95 A N 1.230 124.018 122.820 -0.054 0.000 2.009 95 A HA -0.064 4.256 4.320 -0.001 0.000 0.222 95 A C 1.669 179.239 177.584 -0.024 0.000 1.175 95 A CA 1.531 53.551 52.037 -0.029 0.000 0.651 95 A CB -0.443 18.547 19.000 -0.016 0.000 0.815 95 A HN 0.628 nan 8.150 nan 0.000 0.459 96 L N -2.100 119.109 121.223 -0.023 0.000 2.766 96 L HA 0.095 4.434 4.340 -0.001 0.000 0.242 96 L C 1.850 178.714 176.870 -0.010 0.000 1.136 96 L CA 0.511 55.341 54.840 -0.018 0.000 0.933 96 L CB 0.296 42.345 42.059 -0.016 0.000 1.241 96 L HN 0.270 nan 8.230 nan 0.000 0.522 97 T N -0.632 113.922 114.554 -0.001 0.000 2.980 97 T HA 0.312 4.662 4.350 -0.001 0.000 0.239 97 T C 0.807 175.519 174.700 0.020 0.000 1.011 97 T CA 0.796 62.913 62.100 0.030 0.000 1.171 97 T CB 0.327 69.243 68.868 0.079 0.000 0.873 97 T HN 0.366 nan 8.240 nan 0.000 0.431 98 G N 1.496 110.296 108.800 0.001 0.000 3.355 98 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.686 98 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.686 98 G C -0.703 174.081 174.900 -0.193 0.000 1.097 98 G CA -1.027 44.035 45.100 -0.062 0.000 0.881 98 G HN 0.462 nan 8.290 nan 0.000 0.550 99 I N 3.609 124.032 120.570 -0.245 0.000 2.416 99 I HA 0.233 4.403 4.170 -0.001 0.000 0.288 99 I C -1.600 174.350 176.117 -0.278 0.000 1.051 99 I CA -1.891 59.144 61.300 -0.441 0.000 1.375 99 I CB 1.191 39.096 38.000 -0.157 0.000 1.407 99 I HN 0.212 nan 8.210 nan 0.000 0.516 100 P HA -0.042 nan 4.420 nan 0.000 0.266 100 P C 0.597 177.836 177.300 -0.101 0.000 1.195 100 P CA -0.334 62.671 63.100 -0.158 0.000 0.768 100 P CB 0.660 32.280 31.700 -0.134 0.000 0.838 101 L N 7.097 128.290 121.223 -0.050 0.000 2.043 101 L HA -0.129 4.211 4.340 -0.001 0.000 0.212 101 L C -0.918 175.920 176.870 -0.053 0.000 1.075 101 L CA 2.570 57.407 54.840 -0.005 0.000 0.752 101 L CB -2.091 39.975 42.059 0.010 0.000 0.891 101 L HN 0.414 nan 8.230 nan 0.000 0.432 102 P HA -0.157 nan 4.420 nan 0.000 0.218 102 P C 1.829 179.052 177.300 -0.129 0.000 1.148 102 P CA 1.078 64.112 63.100 -0.110 0.000 0.822 102 P CB -0.015 31.631 31.700 -0.091 0.000 0.784 103 L N -1.369 119.757 121.223 -0.162 0.000 2.209 103 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 103 L C 2.012 178.658 176.870 -0.373 0.000 1.094 103 L CA 1.379 56.032 54.840 -0.312 0.000 0.790 103 L CB -0.812 41.063 42.059 -0.308 0.000 0.932 103 L HN -0.131 nan 8.230 nan 0.000 0.447 104 I N -0.484 120.006 120.570 -0.132 0.000 2.202 104 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 104 I C 2.469 178.668 176.117 0.137 0.000 1.091 104 I CA 1.339 62.672 61.300 0.056 0.000 1.368 104 I CB -0.313 37.801 38.000 0.191 0.000 1.058 104 I HN 0.259 nan 8.210 nan 0.000 0.410 105 K N 0.500 120.947 120.400 0.078 0.000 2.097 105 K HA -0.209 4.111 4.320 -0.001 0.000 0.206 105 K C 2.350 179.063 176.600 0.189 0.000 1.049 105 K CA 1.737 58.069 56.287 0.075 0.000 0.933 105 K CB -0.079 32.264 32.500 -0.261 0.000 0.717 105 K HN 0.118 nan 8.250 nan 0.000 0.442 106 S N -0.624 115.119 115.700 0.072 0.000 2.368 106 S HA -0.124 4.346 4.470 -0.001 0.000 0.224 106 S C 1.831 176.597 174.600 0.275 0.000 1.029 106 S CA 0.772 59.049 58.200 0.129 0.000 0.988 106 S CB -0.302 62.908 63.200 0.018 0.000 0.838 106 S HN 0.364 nan 8.310 nan 0.000 0.462 107 Y N 1.135 121.494 120.300 0.098 0.000 2.163 107 Y HA 0.028 4.578 4.550 -0.000 0.000 0.288 107 Y C 2.316 178.256 175.900 0.067 0.000 1.136 107 Y CA 0.493 58.631 58.100 0.064 0.000 1.147 107 Y CB -1.333 37.165 38.460 0.064 0.000 0.987 107 Y HN 0.286 nan 8.280 nan 0.000 0.509 108 L N -0.729 120.665 121.223 0.285 0.000 2.012 108 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 108 L C 2.277 179.231 176.870 0.140 0.000 1.073 108 L CA 1.525 56.474 54.840 0.182 0.000 0.748 108 L CB -1.276 40.842 42.059 0.098 0.000 0.891 108 L HN 0.111 nan 8.230 nan 0.000 0.431 109 F N 0.463 120.361 119.950 -0.087 0.000 2.065 109 F HA -0.305 4.221 4.527 -0.000 0.000 0.298 109 F C 2.562 178.199 175.800 -0.271 0.000 1.112 109 F CA 2.215 59.888 58.000 -0.545 0.000 1.212 109 F CB -0.630 38.080 39.000 -0.484 0.000 0.975 109 F HN 0.271 nan 8.300 nan 0.000 0.476 110 Q N -0.190 119.570 119.800 -0.066 0.000 2.124 110 Q HA -0.191 4.149 4.340 -0.001 0.000 0.202 110 Q C 2.379 178.303 176.000 -0.126 0.000 0.977 110 Q CA 1.773 57.505 55.803 -0.117 0.000 0.850 110 Q CB -0.352 28.394 28.738 0.014 0.000 0.901 110 Q HN 0.459 nan 8.270 nan 0.000 0.429 111 L N 0.210 121.381 121.223 -0.087 0.000 2.093 111 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 111 L C 2.216 179.007 176.870 -0.132 0.000 1.085 111 L CA 0.785 55.564 54.840 -0.101 0.000 0.755 111 L CB -0.258 41.760 42.059 -0.068 0.000 0.904 111 L HN 0.248 nan 8.230 nan 0.000 0.435 112 L N -0.964 120.166 121.223 -0.154 0.000 2.093 112 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 112 L C 2.672 179.412 176.870 -0.216 0.000 1.085 112 L CA 1.110 55.852 54.840 -0.163 0.000 0.755 112 L CB -0.390 41.569 42.059 -0.167 0.000 0.904 112 L HN 0.350 nan 8.230 nan 0.000 0.435 113 Q N -0.317 119.305 119.800 -0.296 0.000 2.016 113 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 113 Q C 2.316 178.132 176.000 -0.307 0.000 0.978 113 Q CA 1.556 57.202 55.803 -0.262 0.000 0.833 113 Q CB -0.447 28.151 28.738 -0.232 0.000 0.895 113 Q HN 0.588 nan 8.270 nan 0.000 0.427 114 G N 1.144 109.770 108.800 -0.290 0.000 2.440 114 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 114 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 114 G C 1.406 176.185 174.900 -0.202 0.000 1.154 114 G CA 0.388 45.280 45.100 -0.347 0.000 0.767 114 G HN 0.176 nan 8.290 nan 0.000 0.552 115 L N 0.411 121.520 121.223 -0.190 0.000 2.027 115 L HA -0.036 4.303 4.340 -0.001 0.000 0.206 115 L C 3.390 180.058 176.870 -0.337 0.000 1.074 115 L CA 1.365 56.042 54.840 -0.271 0.000 0.745 115 L CB -0.490 41.411 42.059 -0.263 0.000 0.898 115 L HN 0.345 nan 8.230 nan 0.000 0.433 116 A N -0.397 122.315 122.820 -0.181 0.000 1.948 116 A HA -0.324 3.996 4.320 -0.001 0.000 0.220 116 A C 2.101 179.701 177.584 0.027 0.000 1.177 116 A CA 1.919 53.928 52.037 -0.048 0.000 0.636 116 A CB -0.956 18.036 19.000 -0.014 0.000 0.815 116 A HN 0.483 nan 8.150 nan 0.000 0.449 117 F N 0.164 120.017 119.950 -0.162 0.000 2.102 117 F HA -0.219 4.307 4.527 -0.000 0.000 0.298 117 F C 2.550 178.381 175.800 0.052 0.000 1.105 117 F CA 1.591 59.536 58.000 -0.091 0.000 1.239 117 F CB -0.598 38.154 39.000 -0.414 0.000 0.991 117 F HN 0.316 nan 8.300 nan 0.000 0.474 118 C N 0.092 119.455 119.300 0.105 0.000 2.413 118 C HA -0.238 4.222 4.460 -0.001 0.000 0.277 118 C C 2.699 177.849 174.990 0.267 0.000 1.228 118 C CA 1.739 60.859 59.018 0.169 0.000 1.731 118 C CB -1.698 26.176 27.740 0.224 0.000 2.042 118 C HN 0.551 nan 8.230 nan 0.000 0.468 119 H N 0.629 119.827 119.070 0.213 0.000 2.352 119 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 119 H C 2.378 177.805 175.328 0.165 0.000 1.097 119 H CA 1.544 57.770 56.048 0.295 0.000 1.311 119 H CB -0.159 29.749 29.762 0.243 0.000 1.377 119 H HN 0.597 nan 8.280 nan 0.000 0.504 120 S N 0.223 116.021 115.700 0.164 0.000 2.603 120 S HA -0.101 4.369 4.470 -0.001 0.000 0.229 120 S C 0.660 175.082 174.600 -0.297 0.000 0.972 120 S CA 0.669 58.843 58.200 -0.044 0.000 0.935 120 S CB -0.151 63.001 63.200 -0.079 0.000 0.769 120 S HN 0.471 nan 8.310 nan 0.000 0.536 121 H N 1.547 120.482 119.070 -0.224 0.000 2.467 121 H HA 0.385 4.941 4.556 -0.001 0.000 0.275 121 H C 0.278 175.455 175.328 -0.251 0.000 1.131 121 H CA -0.281 55.606 56.048 -0.268 0.000 0.989 121 H CB 0.137 29.689 29.762 -0.349 0.000 1.696 121 H HN 0.456 nan 8.280 nan 0.000 0.574 122 R N -1.435 118.864 120.500 -0.335 0.000 3.387 122 R HA -0.156 4.183 4.340 -0.001 0.000 0.254 122 R C -1.465 174.512 176.300 -0.539 0.000 1.006 122 R CA 0.552 56.078 56.100 -0.956 0.000 0.677 122 R CB -3.174 26.579 30.300 -0.911 0.000 1.063 122 R HN 0.121 nan 8.270 nan 0.000 0.453 123 V N 1.012 121.003 119.914 0.127 0.000 2.487 123 V HA 0.476 4.596 4.120 -0.001 0.000 0.298 123 V C 0.341 176.812 176.094 0.628 0.000 1.028 123 V CA -0.896 61.620 62.300 0.359 0.000 0.860 123 V CB 1.940 33.923 31.823 0.267 0.000 0.991 123 V HN 0.305 nan 8.190 nan 0.000 0.427 124 L N 4.013 125.551 121.223 0.524 0.000 2.295 124 L HA 0.477 4.817 4.340 -0.001 0.000 0.285 124 L C 1.379 178.433 176.870 0.308 0.000 1.035 124 L CA -0.618 54.459 54.840 0.396 0.000 0.806 124 L CB 1.231 43.430 42.059 0.234 0.000 1.214 124 L HN 0.762 nan 8.230 nan 0.000 0.426 125 H N 4.542 123.716 119.070 0.173 0.000 2.333 125 H HA -0.001 4.554 4.556 -0.001 0.000 0.302 125 H C 0.814 176.116 175.328 -0.043 0.000 1.075 125 H CA 1.511 57.527 56.048 -0.053 0.000 1.348 125 H CB 0.529 30.155 29.762 -0.226 0.000 1.393 125 H HN 0.617 nan 8.280 nan 0.000 0.509 126 R N -0.310 120.301 120.500 0.186 0.000 3.994 126 R HA -0.187 4.152 4.340 -0.001 0.000 0.403 126 R C -0.644 175.723 176.300 0.110 0.000 1.126 126 R CA 1.138 57.302 56.100 0.107 0.000 1.143 126 R CB -1.555 28.784 30.300 0.065 0.000 1.695 126 R HN 0.359 nan 8.270 nan 0.000 0.555 127 D N 0.187 120.742 120.400 0.260 0.000 3.453 127 D HA 0.215 4.855 4.640 -0.001 0.000 0.312 127 D C -0.799 175.544 176.300 0.072 0.000 1.349 127 D CA -0.196 53.895 54.000 0.152 0.000 0.739 127 D CB 0.304 41.146 40.800 0.071 0.000 1.312 127 D HN 0.091 nan 8.370 nan 0.000 0.628 128 L N 2.189 123.361 121.223 -0.085 0.000 2.315 128 L HA 0.379 4.718 4.340 -0.001 0.000 0.283 128 L C 0.445 177.071 176.870 -0.406 0.000 1.089 128 L CA 0.183 54.822 54.840 -0.335 0.000 0.833 128 L CB 0.398 42.276 42.059 -0.300 0.000 1.170 128 L HN 0.122 nan 8.230 nan 0.000 0.442 129 K N 2.312 122.429 120.400 -0.472 0.000 2.556 129 K HA 0.469 4.788 4.320 -0.001 0.000 0.274 129 K C -2.773 173.599 176.600 -0.380 0.000 0.966 129 K CA -1.729 54.116 56.287 -0.737 0.000 0.865 129 K CB 1.611 33.743 32.500 -0.614 0.000 1.444 129 K HN -0.113 nan 8.250 nan 0.000 0.433 130 P HA -0.228 nan 4.420 nan 0.000 0.217 130 P C 0.658 177.910 177.300 -0.081 0.000 1.151 130 P CA 1.517 64.561 63.100 -0.093 0.000 0.849 130 P CB 0.142 31.862 31.700 0.033 0.000 0.787 131 Q N -1.448 118.305 119.800 -0.078 0.000 2.364 131 Q HA -0.065 4.275 4.340 -0.001 0.000 0.207 131 Q C 1.099 177.044 176.000 -0.092 0.000 0.970 131 Q CA 1.005 56.770 55.803 -0.062 0.000 0.888 131 Q CB -0.662 28.048 28.738 -0.047 0.000 0.951 131 Q HN 0.287 nan 8.270 nan 0.000 0.469 132 N N -0.558 118.065 118.700 -0.129 0.000 2.214 132 N HA 0.164 4.903 4.740 -0.001 0.000 0.214 132 N C -0.876 174.534 175.510 -0.167 0.000 1.132 132 N CA 0.157 53.126 53.050 -0.134 0.000 0.856 132 N CB 0.765 39.180 38.487 -0.120 0.000 1.020 132 N HN 0.183 nan 8.380 nan 0.000 0.509 133 L N 1.500 122.621 121.223 -0.171 0.000 2.316 133 L HA 0.475 4.815 4.340 -0.001 0.000 0.280 133 L C -0.446 176.310 176.870 -0.190 0.000 1.006 133 L CA -0.481 54.244 54.840 -0.192 0.000 0.836 133 L CB 1.546 43.482 42.059 -0.206 0.000 1.221 133 L HN -0.238 nan 8.230 nan 0.000 0.418 134 L N 5.148 126.255 121.223 -0.193 0.000 2.325 134 L HA 0.625 4.965 4.340 -0.001 0.000 0.279 134 L C -0.007 176.719 176.870 -0.239 0.000 1.054 134 L CA -0.666 54.052 54.840 -0.203 0.000 0.804 134 L CB 1.673 43.608 42.059 -0.207 0.000 1.200 134 L HN 0.561 nan 8.230 nan 0.000 0.436 135 I N -0.073 120.353 120.570 -0.240 0.000 2.740 135 I HA 0.637 4.807 4.170 -0.001 0.000 0.303 135 I C -0.967 175.070 176.117 -0.133 0.000 1.044 135 I CA -0.749 60.395 61.300 -0.259 0.000 1.064 135 I CB 2.181 39.941 38.000 -0.400 0.000 1.249 135 I HN 0.625 nan 8.210 nan 0.000 0.433 136 N N 0.902 119.551 118.700 -0.085 0.000 2.545 136 N HA 0.331 5.071 4.740 -0.001 0.000 0.289 136 N C 0.555 175.959 175.510 -0.177 0.000 1.279 136 N CA -0.183 52.880 53.050 0.022 0.000 0.824 136 N CB 0.965 39.545 38.487 0.156 0.000 1.395 136 N HN 0.746 nan 8.380 nan 0.000 0.526 137 T N -3.012 111.298 114.554 -0.407 0.000 2.977 137 T HA -0.086 4.263 4.350 -0.001 0.000 0.271 137 T C 0.685 175.318 174.700 -0.112 0.000 1.105 137 T CA 1.198 63.118 62.100 -0.300 0.000 1.116 137 T CB -0.470 68.170 68.868 -0.380 0.000 0.878 137 T HN 0.667 nan 8.240 nan 0.000 0.509 138 E N 0.907 121.073 120.200 -0.058 0.000 2.481 138 E HA 0.324 4.674 4.350 -0.001 0.000 0.195 138 E C 1.484 178.087 176.600 0.005 0.000 1.047 138 E CA 0.158 56.550 56.400 -0.013 0.000 0.867 138 E CB -0.088 29.616 29.700 0.006 0.000 0.858 138 E HN 0.683 nan 8.360 nan 0.000 0.513 139 G N 0.933 109.742 108.800 0.015 0.000 2.148 139 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.203 139 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.203 139 G C 0.139 175.126 174.900 0.144 0.000 0.993 139 G CA -0.099 45.050 45.100 0.082 0.000 0.661 139 G HN 0.421 nan 8.290 nan 0.000 0.518 140 A N -0.259 122.594 122.820 0.055 0.000 2.306 140 A HA 0.875 5.195 4.320 -0.001 0.000 0.314 140 A C -0.162 177.361 177.584 -0.101 0.000 1.164 140 A CA -0.248 51.795 52.037 0.010 0.000 0.822 140 A CB 1.195 20.185 19.000 -0.018 0.000 1.130 140 A HN 1.392 nan 8.150 nan 0.000 0.496 141 I N 1.153 121.628 120.570 -0.158 0.000 2.533 141 I HA 0.525 4.694 4.170 -0.001 0.000 0.290 141 I C -0.881 175.128 176.117 -0.181 0.000 1.056 141 I CA -0.481 60.628 61.300 -0.319 0.000 1.057 141 I CB 1.646 39.264 38.000 -0.637 0.000 1.240 141 I HN 0.699 nan 8.210 nan 0.000 0.423 142 K N 7.398 127.697 120.400 -0.168 0.000 2.435 142 K HA 0.546 4.866 4.320 -0.001 0.000 0.251 142 K C -1.441 175.106 176.600 -0.088 0.000 0.954 142 K CA -0.916 55.315 56.287 -0.093 0.000 0.820 142 K CB 2.499 34.962 32.500 -0.060 0.000 1.292 142 K HN 0.503 nan 8.250 nan 0.000 0.436 143 L N 1.983 123.193 121.223 -0.022 0.000 2.367 143 L HA 0.442 4.782 4.340 -0.001 0.000 0.275 143 L C 0.162 177.105 176.870 0.122 0.000 1.129 143 L CA -0.358 54.471 54.840 -0.019 0.000 0.839 143 L CB 0.861 42.942 42.059 0.036 0.000 1.133 143 L HN 0.729 nan 8.230 nan 0.000 0.453 144 A N 2.199 125.037 122.820 0.029 0.000 2.386 144 A HA 0.596 4.916 4.320 -0.001 0.000 0.308 144 A C -0.563 177.071 177.584 0.084 0.000 1.128 144 A CA -0.439 51.635 52.037 0.062 0.000 0.789 144 A CB 1.317 20.259 19.000 -0.096 0.000 1.325 144 A HN 0.778 nan 8.150 nan 0.000 0.437 145 D N -1.405 119.036 120.400 0.068 0.000 4.044 145 D HA -0.158 4.482 4.640 -0.001 0.000 0.242 145 D C -0.948 175.216 176.300 -0.227 0.000 1.076 145 D CA 0.731 54.730 54.000 -0.000 0.000 1.171 145 D CB -1.304 39.471 40.800 -0.042 0.000 0.866 145 D HN 0.417 nan 8.370 nan 0.000 0.413 146 F N 1.134 121.011 119.950 -0.122 0.000 2.750 146 F HA 0.416 4.943 4.527 -0.001 0.000 0.297 146 F C 2.104 177.828 175.800 -0.127 0.000 1.138 146 F CA 0.093 57.961 58.000 -0.220 0.000 1.346 146 F CB 0.696 39.647 39.000 -0.082 0.000 0.965 146 F HN 0.391 nan 8.300 nan 0.000 0.514 147 G N -0.188 108.615 108.800 0.005 0.000 2.484 147 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.218 147 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.218 147 G C 1.245 176.135 174.900 -0.017 0.000 1.130 147 G CA 0.577 45.686 45.100 0.015 0.000 0.784 147 G HN 0.390 nan 8.290 nan 0.000 0.543 148 L N 0.419 121.594 121.223 -0.080 0.000 2.857 148 L HA 0.480 4.819 4.340 -0.001 0.000 0.249 148 L C 1.318 178.157 176.870 -0.053 0.000 1.172 148 L CA -0.413 54.392 54.840 -0.058 0.000 0.980 148 L CB 0.545 42.566 42.059 -0.063 0.000 1.299 148 L HN 0.133 nan 8.230 nan 0.000 0.535 149 A N 1.424 124.210 122.820 -0.056 0.000 2.332 149 A HA 0.700 5.020 4.320 -0.001 0.000 0.258 149 A C 0.194 177.824 177.584 0.076 0.000 1.087 149 A CA -0.146 51.909 52.037 0.030 0.000 0.802 149 A CB 0.389 19.498 19.000 0.182 0.000 1.042 149 A HN 0.455 nan 8.150 nan 0.000 0.489 150 R N -0.092 120.470 120.500 0.103 0.000 2.626 150 R HA 0.654 4.994 4.340 -0.001 0.000 0.274 150 R C -0.808 175.538 176.300 0.075 0.000 1.031 150 R CA -0.059 56.067 56.100 0.043 0.000 0.898 150 R CB 1.335 31.604 30.300 -0.052 0.000 1.222 150 R HN 1.010 nan 8.270 nan 0.000 0.455 151 A N 3.935 126.765 122.820 0.017 0.000 2.404 151 A HA 0.467 4.787 4.320 -0.001 0.000 0.273 151 A C -0.287 177.281 177.584 -0.026 0.000 1.144 151 A CA -0.589 51.440 52.037 -0.014 0.000 0.806 151 A CB -0.479 18.494 19.000 -0.045 0.000 1.080 151 A HN 0.597 nan 8.150 nan 0.000 0.509 152 F N 1.947 121.848 119.950 -0.081 0.000 2.403 152 F HA 0.876 5.403 4.527 -0.001 0.000 0.326 152 F C 0.585 176.398 175.800 0.022 0.000 1.099 152 F CA -0.780 57.172 58.000 -0.081 0.000 1.036 152 F CB 0.596 39.582 39.000 -0.024 0.000 1.336 152 F HN 0.615 nan 8.300 nan 0.000 0.497 153 G N -0.660 108.360 108.800 0.366 0.000 2.630 153 G HA2 0.589 4.548 3.960 -0.001 0.000 0.296 153 G HA3 0.589 4.548 3.960 -0.001 0.000 0.296 153 G C -2.158 172.898 174.900 0.259 0.000 1.285 153 G CA -1.046 44.172 45.100 0.197 0.000 0.958 153 G HN 0.665 nan 8.290 nan 0.000 0.479 154 V N 2.122 122.112 119.914 0.127 0.000 2.349 154 V HA 0.347 4.467 4.120 -0.001 0.000 0.284 154 V C -1.749 174.368 176.094 0.039 0.000 1.014 154 V CA -0.937 61.422 62.300 0.099 0.000 0.826 154 V CB 0.784 32.649 31.823 0.069 0.000 1.009 154 V HN 0.679 nan 8.190 nan 0.000 0.431 155 P HA 0.388 nan 4.420 nan 0.000 0.276 155 P C -0.327 176.980 177.300 0.012 0.000 1.244 155 P CA -0.409 62.681 63.100 -0.016 0.000 0.801 155 P CB 0.738 32.372 31.700 -0.110 0.000 1.006 156 V N 1.796 121.717 119.914 0.012 0.000 2.843 156 V HA 0.077 4.197 4.120 -0.001 0.000 0.305 156 V C 1.176 177.168 176.094 -0.170 0.000 1.065 156 V CA 0.135 62.483 62.300 0.082 0.000 1.116 156 V CB 0.659 32.545 31.823 0.104 0.000 0.968 156 V HN 0.510 nan 8.190 nan 0.000 0.487 157 R N 2.174 122.529 120.500 -0.241 0.000 2.601 157 R HA 0.412 4.752 4.340 -0.001 0.000 0.220 157 R C -0.304 175.727 176.300 -0.448 0.000 1.329 157 R CA -0.639 55.307 56.100 -0.257 0.000 1.043 157 R CB 0.852 31.078 30.300 -0.123 0.000 1.807 157 R HN 0.701 nan 8.270 nan 0.000 0.537 158 T N 1.231 115.599 114.554 -0.311 0.000 2.806 158 T HA 0.367 4.717 4.350 -0.001 0.000 0.290 158 T C -1.200 173.177 174.700 -0.538 0.000 0.966 158 T CA -0.049 61.765 62.100 -0.476 0.000 1.060 158 T CB 0.316 68.972 68.868 -0.353 0.000 0.927 158 T HN 0.239 nan 8.240 nan 0.000 0.485 162 E N -0.027 120.257 120.200 0.140 0.000 2.228 162 E HA -0.146 4.204 4.350 -0.001 0.000 0.213 162 E C 0.577 177.165 176.600 -0.019 0.000 1.282 162 E CA 1.025 57.452 56.400 0.044 0.000 0.707 162 E CB -2.660 27.083 29.700 0.072 0.000 1.150 162 E HN 0.587 nan 8.360 nan 0.000 0.362 163 V N -3.783 116.104 119.914 -0.045 0.000 3.403 163 V HA 0.695 4.815 4.120 -0.001 0.000 0.305 163 V C 1.107 177.174 176.094 -0.046 0.000 1.060 163 V CA -0.671 61.599 62.300 -0.051 0.000 1.053 163 V CB 1.752 33.541 31.823 -0.056 0.000 1.198 163 V HN 0.418 nan 8.190 nan 0.000 0.447 164 V N -1.098 118.810 119.914 -0.010 0.000 3.478 164 V HA -0.169 3.951 4.120 -0.001 0.000 0.498 164 V C 0.340 176.480 176.094 0.077 0.000 0.682 164 V CA 0.545 62.872 62.300 0.045 0.000 2.047 164 V CB -1.882 29.978 31.823 0.061 0.000 2.481 164 V HN 1.344 nan 8.190 nan 0.000 0.507 165 T N 6.319 120.944 114.554 0.119 0.000 2.866 165 T HA 0.129 4.479 4.350 -0.001 0.000 0.293 165 T C 1.126 175.920 174.700 0.156 0.000 1.005 165 T CA 0.544 62.714 62.100 0.117 0.000 1.162 165 T CB 0.581 69.554 68.868 0.176 0.000 0.968 165 T HN 0.851 nan 8.240 nan 0.000 0.530 166 L N 4.235 125.494 121.223 0.059 0.000 2.011 166 L HA -0.185 4.155 4.340 -0.001 0.000 0.225 166 L C 1.925 178.925 176.870 0.216 0.000 1.084 166 L CA 2.135 57.035 54.840 0.101 0.000 0.791 166 L CB -0.858 41.246 42.059 0.074 0.000 0.898 166 L HN 0.801 nan 8.230 nan 0.000 0.440 167 W N -1.155 120.087 121.300 -0.097 0.000 2.359 167 W HA -0.215 4.445 4.660 -0.001 0.000 0.275 167 W C 2.006 178.262 176.519 -0.438 0.000 1.217 167 W CA 1.065 58.217 57.345 -0.321 0.000 1.196 167 W CB -1.176 27.928 29.460 -0.594 0.000 1.129 167 W HN 0.351 nan 8.180 nan 0.000 0.566 168 Y N -1.210 119.329 120.300 0.398 0.000 2.584 168 Y HA 0.280 4.830 4.550 -0.001 0.000 0.254 168 Y C 1.131 177.249 175.900 0.363 0.000 1.177 168 Y CA -0.806 57.518 58.100 0.372 0.000 1.216 168 Y CB -0.441 38.169 38.460 0.250 0.000 1.172 168 Y HN -0.325 nan 8.280 nan 0.000 0.529 169 R N 1.899 122.586 120.500 0.311 0.000 2.298 169 R HA 0.577 4.916 4.340 -0.001 0.000 0.310 169 R C 0.195 176.424 176.300 -0.119 0.000 1.068 169 R CA -0.238 55.929 56.100 0.111 0.000 0.957 169 R CB 0.475 30.799 30.300 0.039 0.000 1.003 169 R HN 0.244 nan 8.270 nan 0.000 0.454 170 A N 6.128 128.745 122.820 -0.338 0.000 2.425 170 A HA 0.207 4.526 4.320 -0.001 0.000 0.242 170 A C -1.560 175.647 177.584 -0.629 0.000 1.077 170 A CA -1.224 50.243 52.037 -0.950 0.000 0.781 170 A CB 0.120 18.832 19.000 -0.479 0.000 1.020 170 A HN 0.757 nan 8.150 nan 0.000 0.494 171 P HA -0.121 nan 4.420 nan 0.000 0.223 171 P C 0.542 177.939 177.300 0.162 0.000 1.151 171 P CA 1.182 64.193 63.100 -0.148 0.000 0.787 171 P CB 0.221 31.982 31.700 0.102 0.000 0.788 172 E N 0.388 120.694 120.200 0.178 0.000 2.051 172 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 172 E C 2.195 178.904 176.600 0.181 0.000 0.991 172 E CA 1.093 57.692 56.400 0.331 0.000 0.799 172 E CB -0.969 28.890 29.700 0.265 0.000 0.748 172 E HN 0.283 nan 8.360 nan 0.000 0.449 173 I N 0.361 120.967 120.570 0.060 0.000 2.226 173 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 173 I C 2.128 178.276 176.117 0.053 0.000 1.100 173 I CA 0.927 62.251 61.300 0.040 0.000 1.374 173 I CB -0.215 37.732 38.000 -0.087 0.000 1.057 173 I HN 0.083 nan 8.210 nan 0.000 0.413 174 L N 0.105 121.338 121.223 0.017 0.000 2.093 174 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 174 L C 2.096 179.005 176.870 0.065 0.000 1.085 174 L CA 1.162 56.008 54.840 0.010 0.000 0.755 174 L CB -0.279 41.745 42.059 -0.058 0.000 0.904 174 L HN 0.256 nan 8.230 nan 0.000 0.435 175 L N -0.167 121.127 121.223 0.118 0.000 2.645 175 L HA 0.134 4.474 4.340 -0.001 0.000 0.235 175 L C 1.229 178.163 176.870 0.107 0.000 1.150 175 L CA 0.326 55.257 54.840 0.152 0.000 0.911 175 L CB -0.582 41.576 42.059 0.166 0.000 1.077 175 L HN 0.457 nan 8.230 nan 0.000 0.438 176 G N 0.475 109.332 108.800 0.096 0.000 2.176 176 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.252 176 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.252 176 G C 0.520 175.455 174.900 0.059 0.000 1.024 176 G CA 0.071 45.215 45.100 0.073 0.000 0.755 176 G HN 0.551 nan 8.290 nan 0.000 0.507 177 C N -0.809 118.554 119.300 0.105 0.000 2.465 177 C HA 0.353 4.813 4.460 -0.001 0.000 0.402 177 C C 2.006 177.002 174.990 0.011 0.000 1.448 177 C CA 0.444 59.523 59.018 0.101 0.000 1.589 177 C CB 0.386 28.255 27.740 0.214 0.000 2.535 177 C HN 0.624 nan 8.230 nan 0.000 0.600 178 K N 1.777 122.096 120.400 -0.134 0.000 2.148 178 K HA -0.024 4.296 4.320 -0.001 0.000 0.204 178 K C -0.290 175.907 176.600 -0.672 0.000 1.050 178 K CA 1.205 57.223 56.287 -0.448 0.000 0.942 178 K CB 0.027 32.142 32.500 -0.642 0.000 0.724 178 K HN 0.853 nan 8.250 nan 0.000 0.446 179 Y N -0.328 119.944 120.300 -0.046 0.000 2.442 179 Y HA 0.272 4.822 4.550 -0.001 0.000 0.344 179 Y C -0.614 175.293 175.900 0.011 0.000 0.976 179 Y CA -1.528 56.483 58.100 -0.148 0.000 1.040 179 Y CB 1.373 39.749 38.460 -0.139 0.000 1.228 179 Y HN -0.025 nan 8.280 nan 0.000 0.451 180 Y N -0.542 119.856 120.300 0.164 0.000 2.602 180 Y HA 0.928 5.477 4.550 -0.000 0.000 0.342 180 Y C -0.294 175.663 175.900 0.096 0.000 1.029 180 Y CA -1.438 56.740 58.100 0.130 0.000 1.080 180 Y CB 1.517 40.048 38.460 0.118 0.000 1.284 180 Y HN 0.563 nan 8.280 nan 0.000 0.485 181 S N -1.298 114.594 115.700 0.321 0.000 3.144 181 S HA 0.277 4.746 4.470 -0.001 0.000 0.325 181 S C 0.854 175.390 174.600 -0.106 0.000 1.161 181 S CA -0.127 58.085 58.200 0.020 0.000 0.920 181 S CB 0.543 63.697 63.200 -0.077 0.000 1.340 181 S HN 1.136 nan 8.310 nan 0.000 0.681 182 T N -0.832 113.490 114.554 -0.387 0.000 2.849 182 T HA -0.058 4.292 4.350 -0.001 0.000 0.270 182 T C 1.922 176.530 174.700 -0.155 0.000 1.066 182 T CA 1.590 63.363 62.100 -0.544 0.000 1.130 182 T CB -1.166 67.187 68.868 -0.859 0.000 0.864 182 T HN 1.054 nan 8.240 nan 0.000 0.481 183 A N 1.602 124.396 122.820 -0.044 0.000 2.070 183 A HA 0.114 4.434 4.320 -0.001 0.000 0.220 183 A C 2.671 180.333 177.584 0.130 0.000 1.159 183 A CA 1.531 53.608 52.037 0.066 0.000 0.656 183 A CB -1.015 18.017 19.000 0.052 0.000 0.800 183 A HN 0.900 nan 8.150 nan 0.000 0.453 184 V N -2.265 117.702 119.914 0.089 0.000 2.626 184 V HA -0.162 3.958 4.120 -0.001 0.000 0.252 184 V C 1.567 177.768 176.094 0.179 0.000 1.067 184 V CA 2.373 64.728 62.300 0.092 0.000 1.081 184 V CB -0.647 31.139 31.823 -0.061 0.000 0.686 184 V HN 0.379 nan 8.190 nan 0.000 0.468 185 D N 0.454 120.966 120.400 0.187 0.000 2.194 185 D HA 0.029 4.669 4.640 -0.001 0.000 0.204 185 D C 2.166 178.592 176.300 0.211 0.000 0.964 185 D CA 1.108 55.236 54.000 0.214 0.000 0.846 185 D CB 0.018 41.005 40.800 0.312 0.000 0.962 185 D HN 0.416 nan 8.370 nan 0.000 0.490 186 I N 0.381 121.093 120.570 0.236 0.000 2.353 186 I HA -0.185 3.984 4.170 -0.001 0.000 0.248 186 I C 2.295 178.540 176.117 0.213 0.000 1.119 186 I CA 0.620 62.039 61.300 0.199 0.000 1.417 186 I CB -0.816 37.297 38.000 0.188 0.000 1.078 186 I HN 0.261 nan 8.210 nan 0.000 0.421 187 W N 2.092 123.453 121.300 0.102 0.000 2.354 187 W HA -0.207 4.453 4.660 -0.000 0.000 0.315 187 W C 2.533 179.151 176.519 0.166 0.000 1.206 187 W CA 1.725 59.142 57.345 0.119 0.000 1.290 187 W CB -0.338 29.180 29.460 0.097 0.000 1.152 187 W HN 0.076 nan 8.180 nan 0.000 0.489 188 S N 1.498 117.446 115.700 0.412 0.000 2.365 188 S HA -0.253 4.217 4.470 -0.001 0.000 0.225 188 S C 1.746 176.452 174.600 0.178 0.000 1.039 188 S CA 1.737 60.142 58.200 0.343 0.000 1.033 188 S CB -0.954 62.391 63.200 0.243 0.000 0.887 188 S HN 0.171 nan 8.310 nan 0.000 0.447 189 L N 1.664 122.953 121.223 0.110 0.000 2.131 189 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 189 L C 2.374 179.304 176.870 0.100 0.000 1.092 189 L CA 1.626 56.508 54.840 0.071 0.000 0.759 189 L CB -1.268 40.820 42.059 0.048 0.000 0.903 189 L HN 0.383 nan 8.230 nan 0.000 0.435 190 G N -2.056 106.774 108.800 0.050 0.000 2.408 190 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 190 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 190 G C 1.630 176.511 174.900 -0.031 0.000 1.150 190 G CA 0.871 45.982 45.100 0.019 0.000 0.776 190 G HN 0.480 nan 8.290 nan 0.000 0.542 191 C N 0.354 119.615 119.300 -0.066 0.000 2.440 191 C HA 0.094 4.554 4.460 -0.001 0.000 0.278 191 C C 2.806 177.867 174.990 0.118 0.000 1.295 191 C CA 0.314 59.320 59.018 -0.020 0.000 1.738 191 C CB -0.894 26.948 27.740 0.169 0.000 1.987 191 C HN 0.465 nan 8.230 nan 0.000 0.492 192 I N 0.124 120.816 120.570 0.203 0.000 2.315 192 I HA -0.162 4.008 4.170 -0.001 0.000 0.248 192 I C 2.454 178.706 176.117 0.225 0.000 1.117 192 I CA 1.246 62.665 61.300 0.198 0.000 1.404 192 I CB -0.553 37.508 38.000 0.102 0.000 1.071 192 I HN 0.244 nan 8.210 nan 0.000 0.419 193 F N 2.493 122.458 119.950 0.026 0.000 2.046 193 F HA -0.268 4.258 4.527 -0.001 0.000 0.297 193 F C 2.505 178.294 175.800 -0.018 0.000 1.123 193 F CA 1.518 59.531 58.000 0.022 0.000 1.199 193 F CB -1.005 37.984 39.000 -0.018 0.000 0.972 193 F HN 0.041 nan 8.300 nan 0.000 0.474 194 A N -0.177 122.559 122.820 -0.140 0.000 1.940 194 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 194 A C 2.288 179.771 177.584 -0.168 0.000 1.176 194 A CA 1.869 53.709 52.037 -0.329 0.000 0.631 194 A CB -1.062 17.719 19.000 -0.364 0.000 0.814 194 A HN 0.628 nan 8.150 nan 0.000 0.446 195 E N -0.759 119.413 120.200 -0.047 0.000 2.107 195 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 195 E C 2.015 178.647 176.600 0.053 0.000 0.982 195 E CA 1.012 57.414 56.400 0.002 0.000 0.809 195 E CB -0.182 29.573 29.700 0.092 0.000 0.756 195 E HN 0.656 nan 8.360 nan 0.000 0.459 196 M N 0.052 119.728 119.600 0.126 0.000 2.213 196 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 196 M C 2.168 178.525 176.300 0.095 0.000 1.062 196 M CA 0.842 56.242 55.300 0.166 0.000 1.105 196 M CB 0.123 32.887 32.600 0.273 0.000 1.385 196 M HN 0.092 nan 8.290 nan 0.000 0.417 197 V N -0.065 119.875 119.914 0.043 0.000 2.515 197 V HA -0.187 3.933 4.120 -0.001 0.000 0.250 197 V C 2.336 178.399 176.094 -0.052 0.000 1.058 197 V CA 2.174 64.463 62.300 -0.020 0.000 1.064 197 V CB -0.803 30.947 31.823 -0.122 0.000 0.675 197 V HN 0.659 nan 8.190 nan 0.000 0.461 198 T N -4.330 110.185 114.554 -0.065 0.000 2.959 198 T HA 0.181 4.530 4.350 -0.001 0.000 0.254 198 T C 1.064 175.734 174.700 -0.050 0.000 1.003 198 T CA 0.197 62.253 62.100 -0.074 0.000 0.950 198 T CB 0.199 68.998 68.868 -0.115 0.000 1.090 198 T HN 0.328 nan 8.240 nan 0.000 0.503 199 R N 0.359 120.845 120.500 -0.022 0.000 3.963 199 R HA -0.097 4.243 4.340 -0.001 0.000 0.394 199 R C -0.869 175.428 176.300 -0.006 0.000 1.131 199 R CA 0.780 56.882 56.100 0.003 0.000 1.059 199 R CB -1.106 29.191 30.300 -0.005 0.000 1.614 199 R HN 0.332 nan 8.270 nan 0.000 0.546 200 R N 0.049 120.520 120.500 -0.048 0.000 2.561 200 R HA 0.583 4.923 4.340 -0.001 0.000 0.297 200 R C -0.184 176.031 176.300 -0.141 0.000 0.969 200 R CA -0.416 55.632 56.100 -0.086 0.000 0.879 200 R CB 1.433 31.660 30.300 -0.120 0.000 1.178 200 R HN 0.179 nan 8.270 nan 0.000 0.445 201 A N 3.344 126.056 122.820 -0.180 0.000 2.540 201 A HA 0.024 4.344 4.320 -0.001 0.000 0.239 201 A C 1.533 178.863 177.584 -0.422 0.000 1.061 201 A CA -0.165 51.703 52.037 -0.280 0.000 0.758 201 A CB 0.153 18.842 19.000 -0.518 0.000 0.991 201 A HN 0.889 nan 8.150 nan 0.000 0.502 202 L N 1.132 122.081 121.223 -0.457 0.000 1.994 202 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 202 L C 0.084 176.428 176.870 -0.877 0.000 1.071 202 L CA 1.490 55.887 54.840 -0.739 0.000 0.745 202 L CB -0.141 41.347 42.059 -0.952 0.000 0.892 202 L HN 0.756 nan 8.230 nan 0.000 0.431 203 F N 0.181 119.919 119.950 -0.352 0.000 2.550 203 F HA 0.310 4.837 4.527 -0.000 0.000 0.348 203 F C -2.100 173.331 175.800 -0.615 0.000 1.219 203 F CA -2.817 54.973 58.000 -0.350 0.000 1.203 203 F CB 0.269 39.178 39.000 -0.151 0.000 1.436 203 F HN -0.049 nan 8.300 nan 0.000 0.541 204 P HA 0.169 nan 4.420 nan 0.000 0.238 204 P C 0.521 177.524 177.300 -0.496 0.000 1.794 204 P CA 0.269 62.452 63.100 -1.527 0.000 1.088 204 P CB 0.604 31.398 31.700 -1.510 0.000 1.923 205 G N 2.035 110.761 108.800 -0.123 0.000 2.539 205 G HA2 0.089 4.049 3.960 -0.001 0.000 0.258 205 G HA3 0.089 4.049 3.960 -0.001 0.000 0.258 205 G C 0.426 175.464 174.900 0.231 0.000 1.202 205 G CA -0.369 44.773 45.100 0.071 0.000 0.851 205 G HN 0.258 nan 8.290 nan 0.000 0.556 206 D N -1.004 119.463 120.400 0.111 0.000 2.367 206 D HA 0.114 4.753 4.640 -0.001 0.000 0.207 206 D C 1.098 177.429 176.300 0.053 0.000 1.034 206 D CA 0.894 54.957 54.000 0.105 0.000 0.861 206 D CB 0.594 41.431 40.800 0.062 0.000 0.943 206 D HN 0.456 nan 8.370 nan 0.000 0.515 207 S N -1.271 114.440 115.700 0.018 0.000 2.661 207 S HA 0.248 4.718 4.470 -0.001 0.000 0.268 207 S C 0.625 175.191 174.600 -0.057 0.000 1.162 207 S CA -0.797 57.391 58.200 -0.022 0.000 0.817 207 S CB 2.100 65.271 63.200 -0.048 0.000 1.141 207 S HN -0.192 nan 8.310 nan 0.000 0.477 208 E N -0.190 119.966 120.200 -0.073 0.000 2.051 208 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 208 E C 1.692 178.167 176.600 -0.208 0.000 0.991 208 E CA 1.425 57.763 56.400 -0.103 0.000 0.799 208 E CB -0.253 29.403 29.700 -0.073 0.000 0.748 208 E HN 0.532 nan 8.360 nan 0.000 0.449 209 I N 1.583 121.993 120.570 -0.267 0.000 2.315 209 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 209 I C 1.831 177.554 176.117 -0.658 0.000 1.117 209 I CA 1.503 62.492 61.300 -0.519 0.000 1.404 209 I CB -0.121 37.580 38.000 -0.500 0.000 1.071 209 I HN -0.023 nan 8.210 nan 0.000 0.419 210 D N -0.451 119.734 120.400 -0.358 0.000 2.117 210 D HA -0.257 4.383 4.640 -0.001 0.000 0.198 210 D C 2.149 178.335 176.300 -0.191 0.000 0.982 210 D CA 1.235 55.104 54.000 -0.219 0.000 0.828 210 D CB -0.126 40.619 40.800 -0.092 0.000 0.967 210 D HN 0.349 nan 8.370 nan 0.000 0.464 211 Q N 0.107 119.805 119.800 -0.171 0.000 2.061 211 Q HA -0.103 4.237 4.340 -0.001 0.000 0.204 211 Q C 2.275 178.102 176.000 -0.288 0.000 0.984 211 Q CA 1.370 57.085 55.803 -0.147 0.000 0.846 211 Q CB -0.589 28.104 28.738 -0.076 0.000 0.902 211 Q HN 0.407 nan 8.270 nan 0.000 0.421 212 L N -0.796 120.182 121.223 -0.407 0.000 2.046 212 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 212 L C 2.045 178.468 176.870 -0.744 0.000 1.077 212 L CA 0.907 55.347 54.840 -0.667 0.000 0.747 212 L CB -0.364 41.222 42.059 -0.787 0.000 0.896 212 L HN 0.292 nan 8.230 nan 0.000 0.432 213 F N 0.251 119.818 119.950 -0.638 0.000 2.234 213 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 213 F C 2.684 178.149 175.800 -0.559 0.000 1.087 213 F CA 0.996 58.678 58.000 -0.529 0.000 1.340 213 F CB -0.866 37.998 39.000 -0.226 0.000 1.031 213 F HN 0.042 nan 8.300 nan 0.000 0.500 214 R N 0.053 120.427 120.500 -0.210 0.000 2.075 214 R HA -0.107 4.233 4.340 -0.001 0.000 0.232 214 R C 2.263 178.443 176.300 -0.200 0.000 1.126 214 R CA 1.374 57.374 56.100 -0.166 0.000 0.963 214 R CB -0.448 29.826 30.300 -0.042 0.000 0.858 214 R HN 0.257 nan 8.270 nan 0.000 0.435 215 I N 0.086 120.385 120.570 -0.452 0.000 2.179 215 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 215 I C 1.823 177.972 176.117 0.053 0.000 1.088 215 I CA 1.153 62.104 61.300 -0.582 0.000 1.357 215 I CB -0.319 37.368 38.000 -0.522 0.000 1.051 215 I HN 0.033 nan 8.210 nan 0.000 0.409 216 F N 1.400 121.314 119.950 -0.061 0.000 2.171 216 F HA -0.132 4.395 4.527 -0.001 0.000 0.300 216 F C 2.670 178.396 175.800 -0.123 0.000 1.090 216 F CA 1.172 59.205 58.000 0.055 0.000 1.293 216 F CB -1.172 37.922 39.000 0.158 0.000 1.013 216 F HN 0.022 nan 8.300 nan 0.000 0.486 217 R N -0.728 119.569 120.500 -0.338 0.000 2.115 217 R HA -0.083 4.257 4.340 -0.001 0.000 0.230 217 R C 1.991 178.200 176.300 -0.151 0.000 1.111 217 R CA 1.695 57.473 56.100 -0.537 0.000 0.976 217 R CB -0.626 29.205 30.300 -0.781 0.000 0.870 217 R HN 0.234 nan 8.270 nan 0.000 0.445 218 T N 0.801 115.344 114.554 -0.019 0.000 2.901 218 T HA 0.090 4.440 4.350 -0.001 0.000 0.252 218 T C 1.648 176.372 174.700 0.039 0.000 1.035 218 T CA 0.702 62.821 62.100 0.031 0.000 1.142 218 T CB 0.162 69.162 68.868 0.220 0.000 0.869 218 T HN 0.107 nan 8.240 nan 0.000 0.442 219 L N 0.448 121.763 121.223 0.154 0.000 2.640 219 L HA 0.400 4.740 4.340 -0.001 0.000 0.230 219 L C 1.108 178.178 176.870 0.333 0.000 1.123 219 L CA -0.314 54.644 54.840 0.197 0.000 0.900 219 L CB -0.360 41.767 42.059 0.113 0.000 1.146 219 L HN 0.413 nan 8.230 nan 0.000 0.484 220 G N 0.418 109.400 108.800 0.303 0.000 2.721 220 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.686 220 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.686 220 G C -0.261 174.781 174.900 0.236 0.000 1.236 220 G CA -0.815 44.452 45.100 0.278 0.000 0.786 220 G HN -0.041 nan 8.290 nan 0.000 0.616 221 T N 4.843 119.442 114.554 0.075 0.000 2.799 221 T HA 0.477 4.827 4.350 -0.001 0.000 0.296 221 T C -1.223 173.280 174.700 -0.329 0.000 0.947 221 T CA 0.111 61.984 62.100 -0.378 0.000 1.141 221 T CB 1.092 69.818 68.868 -0.237 0.000 0.891 221 T HN 0.658 nan 8.240 nan 0.000 0.533 222 P HA 0.200 nan 4.420 nan 0.000 0.268 222 P C -0.788 176.414 177.300 -0.162 0.000 1.205 222 P CA -0.342 62.544 63.100 -0.357 0.000 0.771 222 P CB 0.779 32.139 31.700 -0.566 0.000 0.858 223 D N 0.609 120.971 120.400 -0.063 0.000 2.621 223 D HA 0.171 4.811 4.640 -0.001 0.000 0.255 223 D C 0.899 177.171 176.300 -0.047 0.000 1.122 223 D CA -0.593 53.371 54.000 -0.059 0.000 1.096 223 D CB 0.264 41.051 40.800 -0.023 0.000 1.282 223 D HN 0.136 nan 8.370 nan 0.000 0.619 224 E N -0.599 119.563 120.200 -0.065 0.000 2.268 224 E HA -0.043 4.307 4.350 -0.001 0.000 0.195 224 E C 1.998 178.616 176.600 0.030 0.000 0.995 224 E CA 0.505 56.877 56.400 -0.048 0.000 0.836 224 E CB -0.086 29.572 29.700 -0.070 0.000 0.763 224 E HN 0.357 nan 8.360 nan 0.000 0.491 225 V N 0.565 120.505 119.914 0.043 0.000 2.283 225 V HA -0.191 3.929 4.120 -0.001 0.000 0.243 225 V C 2.532 178.702 176.094 0.126 0.000 1.039 225 V CA 1.259 63.602 62.300 0.071 0.000 1.016 225 V CB -0.618 31.239 31.823 0.057 0.000 0.650 225 V HN 0.054 nan 8.190 nan 0.000 0.449 226 V N -2.115 117.888 119.914 0.149 0.000 2.358 226 V HA -0.135 3.985 4.120 -0.001 0.000 0.246 226 V C 0.864 177.172 176.094 0.358 0.000 1.047 226 V CA 1.289 63.724 62.300 0.225 0.000 1.035 226 V CB -0.263 31.689 31.823 0.216 0.000 0.658 226 V HN 0.721 nan 8.190 nan 0.000 0.452 227 W N 1.807 123.150 121.300 0.073 0.000 2.481 227 W HA 0.478 5.138 4.660 -0.000 0.000 0.285 227 W C -3.234 173.291 176.519 0.009 0.000 1.017 227 W CA -3.596 53.795 57.345 0.077 0.000 1.499 227 W CB 0.721 30.215 29.460 0.056 0.000 1.381 227 W HN 0.075 nan 8.180 nan 0.000 0.390 228 P HA 0.218 nan 4.420 nan 0.000 0.263 228 P C 0.839 178.146 177.300 0.013 0.000 1.195 228 P CA 2.417 65.584 63.100 0.112 0.000 0.762 228 P CB 0.803 32.577 31.700 0.123 0.000 0.799 229 G N 2.063 110.784 108.800 -0.131 0.000 2.217 229 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.246 229 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.246 229 G C 1.077 175.709 174.900 -0.447 0.000 0.990 229 G CA 0.171 45.142 45.100 -0.215 0.000 0.627 229 G HN 0.503 nan 8.290 nan 0.000 0.522 230 V N 1.971 121.474 119.914 -0.685 0.000 2.324 230 V HA -0.171 3.948 4.120 -0.001 0.000 0.250 230 V C 2.964 178.516 176.094 -0.903 0.000 1.060 230 V CA 4.093 65.806 62.300 -0.979 0.000 1.042 230 V CB -0.586 30.676 31.823 -0.934 0.000 0.650 230 V HN 1.255 nan 8.190 nan 0.000 0.450 231 T N -3.350 110.652 114.554 -0.919 0.000 3.163 231 T HA 0.029 4.379 4.350 -0.001 0.000 0.260 231 T C 1.380 175.758 174.700 -0.537 0.000 1.156 231 T CA 1.158 62.547 62.100 -1.184 0.000 1.072 231 T CB -0.069 68.334 68.868 -0.774 0.000 0.937 231 T HN 0.490 nan 8.240 nan 0.000 0.528 232 S N 0.196 115.675 115.700 -0.368 0.000 2.540 232 S HA 0.412 4.881 4.470 -0.001 0.000 0.222 232 S C 0.633 175.157 174.600 -0.127 0.000 1.008 232 S CA -0.501 57.589 58.200 -0.184 0.000 0.939 232 S CB -0.050 63.062 63.200 -0.148 0.000 0.865 232 S HN 0.491 nan 8.310 nan 0.000 0.499 233 M N 2.229 121.734 119.600 -0.158 0.000 2.252 233 M HA 0.097 4.576 4.480 -0.001 0.000 0.333 233 M C -1.638 174.664 176.300 0.002 0.000 1.111 233 M CA -1.337 53.915 55.300 -0.080 0.000 1.140 233 M CB -0.169 32.361 32.600 -0.117 0.000 1.538 233 M HN -0.114 nan 8.290 nan 0.000 0.448 234 P HA -0.208 nan 4.420 nan 0.000 0.217 234 P C 0.096 177.410 177.300 0.024 0.000 1.158 234 P CA 1.517 64.615 63.100 -0.002 0.000 0.887 234 P CB 0.140 31.829 31.700 -0.017 0.000 0.792 235 D N -3.564 116.875 120.400 0.064 0.000 2.424 235 D HA 0.065 4.704 4.640 -0.001 0.000 0.220 235 D C 0.059 176.447 176.300 0.147 0.000 1.150 235 D CA -0.282 53.770 54.000 0.086 0.000 0.831 235 D CB -0.548 40.308 40.800 0.093 0.000 0.981 235 D HN 0.218 nan 8.370 nan 0.000 0.500 236 Y N 1.816 122.120 120.300 0.007 0.000 2.336 236 Y HA 0.254 4.803 4.550 -0.001 0.000 0.331 236 Y C -0.099 175.584 175.900 -0.363 0.000 1.211 236 Y CA 0.007 58.083 58.100 -0.041 0.000 1.346 236 Y CB 0.619 39.035 38.460 -0.074 0.000 1.271 236 Y HN -0.375 nan 8.280 nan 0.000 0.538 237 K N 7.340 126.702 120.400 -1.730 0.000 2.507 237 K HA 0.243 4.563 4.320 -0.001 0.000 0.251 237 K C -2.372 173.414 176.600 -1.356 0.000 0.943 237 K CA -2.067 53.473 56.287 -1.244 0.000 0.794 237 K CB 1.866 33.747 32.500 -1.032 0.000 1.188 237 K HN 0.396 nan 8.250 nan 0.000 0.428 238 P HA -0.108 nan 4.420 nan 0.000 0.234 238 P C 0.744 177.904 177.300 -0.233 0.000 1.167 238 P CA 0.800 63.752 63.100 -0.246 0.000 0.763 238 P CB 0.315 31.982 31.700 -0.055 0.000 0.835 239 S N -1.834 113.691 115.700 -0.292 0.000 2.561 239 S HA -0.007 4.463 4.470 -0.001 0.000 0.225 239 S C 0.738 175.343 174.600 0.009 0.000 0.977 239 S CA -0.388 57.741 58.200 -0.119 0.000 0.926 239 S CB -1.073 62.083 63.200 -0.072 0.000 0.769 239 S HN -0.173 nan 8.310 nan 0.000 0.533 240 F N 3.729 123.619 119.950 -0.101 0.000 2.612 240 F HA 0.298 4.825 4.527 -0.000 0.000 0.389 240 F C -2.157 173.491 175.800 -0.254 0.000 1.055 240 F CA -2.591 55.375 58.000 -0.057 0.000 1.232 240 F CB -0.832 38.163 39.000 -0.008 0.000 1.044 240 F HN 0.069 nan 8.300 nan 0.000 0.560 241 P HA -0.019 nan 4.420 nan 0.000 0.266 241 P C -0.489 176.366 177.300 -0.742 0.000 1.195 241 P CA 0.017 62.630 63.100 -0.813 0.000 0.768 241 P CB 0.467 31.174 31.700 -1.655 0.000 0.838 242 K N 3.694 123.777 120.400 -0.528 0.000 2.231 242 K HA 0.190 4.510 4.320 -0.001 0.000 0.255 242 K C -0.193 176.274 176.600 -0.221 0.000 1.108 242 K CA -0.031 56.093 56.287 -0.271 0.000 0.997 242 K CB 0.110 32.523 32.500 -0.145 0.000 1.549 242 K HN 0.509 nan 8.250 nan 0.000 0.419 243 W N 0.925 122.197 121.300 -0.046 0.000 2.251 243 W HA 0.309 4.969 4.660 -0.001 0.000 0.329 243 W C 0.650 177.171 176.519 0.003 0.000 1.234 243 W CA -0.902 56.434 57.345 -0.014 0.000 1.228 243 W CB 0.805 30.275 29.460 0.017 0.000 1.135 243 W HN 0.369 nan 8.180 nan 0.000 0.576 244 A N 3.262 126.239 122.820 0.261 0.000 2.340 244 A HA 0.383 4.703 4.320 -0.001 0.000 0.268 244 A C 0.213 177.892 177.584 0.158 0.000 1.100 244 A CA -0.603 51.528 52.037 0.158 0.000 0.803 244 A CB 0.380 19.446 19.000 0.111 0.000 1.043 244 A HN 0.673 nan 8.150 nan 0.000 0.488 245 R N 1.182 121.760 120.500 0.131 0.000 2.389 245 R HA 0.183 4.522 4.340 -0.001 0.000 0.295 245 R C 0.286 176.633 176.300 0.077 0.000 1.075 245 R CA -0.061 56.114 56.100 0.124 0.000 1.005 245 R CB 0.370 30.754 30.300 0.140 0.000 0.987 245 R HN 0.896 nan 8.270 nan 0.000 0.452 246 Q N 2.447 122.268 119.800 0.035 0.000 2.260 246 Q HA 0.155 4.495 4.340 -0.001 0.000 0.242 246 Q C -0.916 175.074 176.000 -0.017 0.000 0.932 246 Q CA -0.840 54.959 55.803 -0.006 0.000 0.891 246 Q CB 1.013 29.722 28.738 -0.048 0.000 1.222 246 Q HN 0.453 nan 8.270 nan 0.000 0.453 247 D N 1.128 121.523 120.400 -0.008 0.000 2.520 247 D HA -0.077 4.563 4.640 -0.001 0.000 0.243 247 D C -0.219 176.072 176.300 -0.016 0.000 1.160 247 D CA 0.311 54.321 54.000 0.016 0.000 0.877 247 D CB 0.215 41.017 40.800 0.003 0.000 1.150 247 D HN 0.574 nan 8.370 nan 0.000 0.494 248 F N 1.950 121.873 119.950 -0.045 0.000 2.250 248 F HA -0.236 4.290 4.527 -0.001 0.000 0.301 248 F C 2.524 178.268 175.800 -0.094 0.000 1.077 248 F CA 1.507 59.462 58.000 -0.075 0.000 1.348 248 F CB -0.080 38.870 39.000 -0.082 0.000 1.040 248 F HN 0.436 nan 8.300 nan 0.000 0.509 249 S N -0.939 114.800 115.700 0.066 0.000 2.500 249 S HA -0.148 4.321 4.470 -0.001 0.000 0.239 249 S C 1.759 176.318 174.600 -0.068 0.000 0.989 249 S CA 0.723 58.925 58.200 0.004 0.000 0.951 249 S CB -0.312 62.892 63.200 0.005 0.000 0.759 249 S HN 0.286 nan 8.310 nan 0.000 0.523 250 K N 1.029 121.363 120.400 -0.110 0.000 2.323 250 K HA 0.278 4.597 4.320 -0.001 0.000 0.197 250 K C 2.047 178.519 176.600 -0.213 0.000 1.043 250 K CA 0.501 56.705 56.287 -0.138 0.000 0.997 250 K CB -0.707 31.723 32.500 -0.117 0.000 0.807 250 K HN 0.366 nan 8.250 nan 0.000 0.497 251 V N 1.758 121.475 119.914 -0.329 0.000 2.261 251 V HA -0.137 3.983 4.120 -0.001 0.000 0.246 251 V C 1.394 177.286 176.094 -0.338 0.000 1.047 251 V CA 1.497 63.538 62.300 -0.432 0.000 1.015 251 V CB -0.446 30.906 31.823 -0.784 0.000 0.642 251 V HN 0.168 nan 8.190 nan 0.000 0.446 252 V N -3.740 116.007 119.914 -0.278 0.000 2.454 252 V HA 0.449 4.568 4.120 -0.001 0.000 0.267 252 V C -1.952 174.042 176.094 -0.166 0.000 0.993 252 V CA -1.616 60.542 62.300 -0.237 0.000 0.836 252 V CB 0.880 32.525 31.823 -0.296 0.000 1.055 252 V HN 0.152 nan 8.190 nan 0.000 0.452 253 P HA -0.067 nan 4.420 nan 0.000 0.216 253 P C -1.284 175.970 177.300 -0.076 0.000 1.157 253 P CA 2.123 65.166 63.100 -0.095 0.000 0.880 253 P CB -0.819 30.829 31.700 -0.087 0.000 0.791 254 P HA -0.038 nan 4.420 nan 0.000 0.223 254 P C 0.286 177.559 177.300 -0.045 0.000 1.151 254 P CA 0.487 63.553 63.100 -0.056 0.000 0.787 254 P CB -0.169 31.497 31.700 -0.057 0.000 0.788 255 L N 1.253 122.428 121.223 -0.079 0.000 2.453 255 L HA 0.067 4.407 4.340 -0.001 0.000 0.272 255 L C 0.692 177.543 176.870 -0.032 0.000 1.182 255 L CA -0.080 54.714 54.840 -0.075 0.000 0.858 255 L CB -0.228 41.714 42.059 -0.195 0.000 1.120 255 L HN 0.014 nan 8.230 nan 0.000 0.474 256 D N 1.243 121.656 120.400 0.022 0.000 2.447 256 D HA 0.042 4.682 4.640 -0.001 0.000 0.265 256 D C 0.860 177.172 176.300 0.020 0.000 1.250 256 D CA -0.189 53.836 54.000 0.040 0.000 1.046 256 D CB 0.213 41.068 40.800 0.092 0.000 1.095 256 D HN 0.637 nan 8.370 nan 0.000 0.555 257 E N -0.793 119.428 120.200 0.034 0.000 2.085 257 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 257 E C 0.980 177.603 176.600 0.038 0.000 0.994 257 E CA 1.415 57.830 56.400 0.024 0.000 0.801 257 E CB 0.001 29.717 29.700 0.027 0.000 0.743 257 E HN 0.417 nan 8.360 nan 0.000 0.453 258 D N -0.513 119.950 120.400 0.105 0.000 2.117 258 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 258 D C 1.841 178.123 176.300 -0.031 0.000 0.982 258 D CA 1.253 55.375 54.000 0.202 0.000 0.828 258 D CB -0.629 40.378 40.800 0.346 0.000 0.967 258 D HN 0.358 nan 8.370 nan 0.000 0.464 259 G N 0.862 109.526 108.800 -0.226 0.000 2.421 259 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.216 259 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.216 259 G C 1.719 176.366 174.900 -0.422 0.000 1.171 259 G CA 0.356 45.007 45.100 -0.748 0.000 0.775 259 G HN 0.213 nan 8.290 nan 0.000 0.543 260 R N 0.206 120.561 120.500 -0.242 0.000 2.096 260 R HA -0.028 4.312 4.340 -0.001 0.000 0.235 260 R C 2.902 179.019 176.300 -0.305 0.000 1.127 260 R CA 1.247 57.228 56.100 -0.199 0.000 0.968 260 R CB -0.470 29.789 30.300 -0.068 0.000 0.861 260 R HN 0.415 nan 8.270 nan 0.000 0.440 261 S N 1.090 116.669 115.700 -0.202 0.000 2.348 261 S HA -0.145 4.325 4.470 -0.001 0.000 0.221 261 S C 1.915 176.360 174.600 -0.258 0.000 1.033 261 S CA 1.131 59.244 58.200 -0.145 0.000 1.010 261 S CB -0.178 63.092 63.200 0.117 0.000 0.891 261 S HN 0.209 nan 8.310 nan 0.000 0.442 262 L N 1.326 122.258 121.223 -0.486 0.000 2.017 262 L HA 0.065 4.405 4.340 -0.001 0.000 0.208 262 L C 2.236 178.948 176.870 -0.263 0.000 1.073 262 L CA 1.783 56.268 54.840 -0.591 0.000 0.745 262 L CB -1.053 40.499 42.059 -0.845 0.000 0.894 262 L HN 0.453 nan 8.230 nan 0.000 0.432 263 L N -0.517 120.590 121.223 -0.194 0.000 2.042 263 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 263 L C 2.782 179.490 176.870 -0.270 0.000 1.076 263 L CA 2.205 56.973 54.840 -0.120 0.000 0.749 263 L CB -0.916 41.030 42.059 -0.188 0.000 0.893 263 L HN 0.612 nan 8.230 nan 0.000 0.432 264 S N -1.653 113.661 115.700 -0.643 0.000 2.399 264 S HA -0.253 4.217 4.470 -0.001 0.000 0.231 264 S C 1.857 176.256 174.600 -0.335 0.000 1.022 264 S CA 1.272 58.936 58.200 -0.893 0.000 0.983 264 S CB -0.637 61.830 63.200 -1.221 0.000 0.803 264 S HN 0.682 nan 8.310 nan 0.000 0.480 265 Q N 0.195 119.872 119.800 -0.205 0.000 2.245 265 Q HA 0.193 4.533 4.340 -0.001 0.000 0.201 265 Q C 2.175 178.187 176.000 0.020 0.000 0.955 265 Q CA 1.132 56.913 55.803 -0.037 0.000 0.870 265 Q CB -0.274 28.458 28.738 -0.011 0.000 0.945 265 Q HN 0.630 nan 8.270 nan 0.000 0.461 266 M N -0.171 119.416 119.600 -0.023 0.000 2.349 266 M HA -0.021 4.459 4.480 -0.001 0.000 0.266 266 M C 1.016 177.312 176.300 -0.006 0.000 1.076 266 M CA 0.969 56.279 55.300 0.016 0.000 1.126 266 M CB 0.362 32.971 32.600 0.015 0.000 1.392 266 M HN 0.131 nan 8.290 nan 0.000 0.440 267 L N -0.499 120.678 121.223 -0.077 0.000 2.928 267 L HA 0.174 4.514 4.340 -0.001 0.000 0.246 267 L C 0.398 177.318 176.870 0.082 0.000 1.239 267 L CA -0.454 54.276 54.840 -0.184 0.000 1.035 267 L CB -0.554 41.319 42.059 -0.311 0.000 1.360 267 L HN 0.172 nan 8.230 nan 0.000 0.529 268 H N -0.209 118.887 119.070 0.043 0.000 2.886 268 H HA -0.039 4.516 4.556 -0.001 0.000 0.329 268 H C 0.464 175.805 175.328 0.021 0.000 1.044 268 H CA 0.498 56.559 56.048 0.022 0.000 1.456 268 H CB 0.853 30.618 29.762 0.006 0.000 1.464 268 H HN 0.075 nan 8.280 nan 0.000 0.573 269 Y N 1.923 122.388 120.300 0.275 0.000 2.070 269 Y HA -0.206 4.343 4.550 -0.000 0.000 0.280 269 Y C 1.423 176.856 175.900 -0.779 0.000 1.148 269 Y CA 1.792 59.798 58.100 -0.157 0.000 1.125 269 Y CB -0.287 38.151 38.460 -0.037 0.000 0.975 269 Y HN 0.604 nan 8.280 nan 0.000 0.492 270 D N 0.759 120.976 120.400 -0.304 0.000 2.389 270 D HA -0.009 4.631 4.640 -0.001 0.000 0.263 270 D C -1.960 174.078 176.300 -0.436 0.000 1.255 270 D CA -1.452 52.150 54.000 -0.664 0.000 0.914 270 D CB 0.999 41.633 40.800 -0.277 0.000 1.116 270 D HN 0.087 nan 8.370 nan 0.000 0.502 271 P HA -0.067 nan 4.420 nan 0.000 0.225 271 P C 0.730 177.978 177.300 -0.086 0.000 1.148 271 P CA 0.666 63.690 63.100 -0.126 0.000 0.779 271 P CB 0.317 32.009 31.700 -0.013 0.000 0.780 272 N N -1.071 117.569 118.700 -0.099 0.000 2.422 272 N HA 0.007 4.747 4.740 -0.001 0.000 0.181 272 N C 1.245 176.679 175.510 -0.127 0.000 1.080 272 N CA 0.661 53.671 53.050 -0.065 0.000 0.893 272 N CB 0.168 38.648 38.487 -0.012 0.000 0.973 272 N HN 0.175 nan 8.380 nan 0.000 0.456 273 K N 0.500 120.730 120.400 -0.283 0.000 2.370 273 K HA 0.107 4.427 4.320 -0.001 0.000 0.194 273 K C 0.743 177.150 176.600 -0.320 0.000 1.070 273 K CA -0.179 55.861 56.287 -0.412 0.000 0.998 273 K CB 0.754 32.691 32.500 -0.939 0.000 0.911 273 K HN 0.058 nan 8.250 nan 0.000 0.533 274 R N 2.044 122.405 120.500 -0.232 0.000 2.538 274 R HA 0.064 4.404 4.340 -0.001 0.000 0.282 274 R C 0.199 176.514 176.300 0.024 0.000 1.009 274 R CA -0.002 56.091 56.100 -0.012 0.000 1.063 274 R CB 0.100 30.435 30.300 0.058 0.000 0.945 274 R HN 0.065 nan 8.270 nan 0.000 0.414 275 I N 3.324 123.933 120.570 0.064 0.000 2.872 275 I HA -0.107 4.063 4.170 -0.001 0.000 0.291 275 I C 0.400 176.573 176.117 0.092 0.000 1.216 275 I CA 0.615 61.961 61.300 0.077 0.000 1.424 275 I CB 0.721 38.775 38.000 0.090 0.000 1.351 275 I HN 0.823 nan 8.210 nan 0.000 0.592 276 S N 5.631 121.390 115.700 0.098 0.000 2.652 276 S HA 0.445 4.915 4.470 -0.001 0.000 0.270 276 S C 0.944 175.623 174.600 0.132 0.000 1.243 276 S CA -0.202 58.070 58.200 0.121 0.000 0.999 276 S CB 1.730 64.997 63.200 0.111 0.000 0.973 276 S HN 0.785 nan 8.310 nan 0.000 0.544 277 A N 1.860 124.772 122.820 0.154 0.000 1.933 277 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 277 A C 2.155 179.782 177.584 0.073 0.000 1.175 277 A CA 1.674 53.769 52.037 0.097 0.000 0.628 277 A CB -0.912 18.117 19.000 0.047 0.000 0.814 277 A HN 1.007 nan 8.150 nan 0.000 0.444 278 K N -0.643 119.810 120.400 0.089 0.000 2.155 278 K HA 0.227 4.547 4.320 -0.001 0.000 0.203 278 K C 1.947 178.605 176.600 0.096 0.000 1.052 278 K CA 1.112 57.443 56.287 0.073 0.000 0.948 278 K CB -0.368 32.177 32.500 0.074 0.000 0.728 278 K HN 0.225 nan 8.250 nan 0.000 0.448 279 A N 1.848 124.736 122.820 0.112 0.000 1.929 279 A HA 0.093 4.412 4.320 -0.001 0.000 0.216 279 A C 2.496 180.190 177.584 0.183 0.000 1.176 279 A CA 1.330 53.445 52.037 0.130 0.000 0.628 279 A CB -0.736 18.333 19.000 0.116 0.000 0.816 279 A HN 0.453 nan 8.150 nan 0.000 0.444 280 A N -0.019 122.916 122.820 0.191 0.000 1.978 280 A HA -0.072 4.248 4.320 -0.001 0.000 0.220 280 A C 2.036 179.865 177.584 0.409 0.000 1.170 280 A CA 1.416 53.624 52.037 0.285 0.000 0.636 280 A CB -0.655 18.485 19.000 0.233 0.000 0.810 280 A HN 0.490 nan 8.150 nan 0.000 0.448 281 L N -1.267 120.099 121.223 0.239 0.000 2.261 281 L HA -0.184 4.155 4.340 -0.001 0.000 0.216 281 L C 2.492 179.587 176.870 0.375 0.000 1.114 281 L CA 0.923 55.894 54.840 0.217 0.000 0.777 281 L CB -0.314 41.773 42.059 0.047 0.000 0.910 281 L HN 0.455 nan 8.230 nan 0.000 0.440 282 A N -2.595 120.418 122.820 0.322 0.000 2.387 282 A HA 0.021 4.341 4.320 -0.001 0.000 0.234 282 A C 0.724 178.474 177.584 0.277 0.000 1.253 282 A CA -0.285 51.911 52.037 0.265 0.000 0.894 282 A CB -0.447 18.655 19.000 0.169 0.000 0.963 282 A HN 0.268 nan 8.150 nan 0.000 0.508 283 H N 1.500 120.759 119.070 0.315 0.000 2.732 283 H HA 0.107 4.662 4.556 -0.001 0.000 0.351 283 H C -1.558 173.868 175.328 0.162 0.000 1.090 283 H CA -1.019 55.157 56.048 0.213 0.000 1.431 283 H CB 1.377 31.254 29.762 0.192 0.000 1.447 283 H HN 0.095 nan 8.280 nan 0.000 0.582 284 P HA -0.190 nan 4.420 nan 0.000 0.223 284 P C 1.448 178.786 177.300 0.064 0.000 1.144 284 P CA 0.749 63.820 63.100 -0.049 0.000 0.783 284 P CB -0.183 31.429 31.700 -0.148 0.000 0.771 285 F N 0.547 120.516 119.950 0.033 0.000 2.216 285 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 285 F C 1.562 177.132 175.800 -0.383 0.000 1.085 285 F CA 1.226 59.098 58.000 -0.213 0.000 1.326 285 F CB -0.712 38.030 39.000 -0.431 0.000 1.027 285 F HN -0.253 nan 8.300 nan 0.000 0.497 286 F N -0.293 119.627 119.950 -0.051 0.000 2.797 286 F HA 0.082 4.608 4.527 -0.001 0.000 0.302 286 F C 2.041 177.651 175.800 -0.318 0.000 1.130 286 F CA 0.094 57.899 58.000 -0.325 0.000 1.387 286 F CB -1.048 37.738 39.000 -0.356 0.000 1.107 286 F HN -0.095 nan 8.300 nan 0.000 0.577 287 Q N 0.842 120.605 119.800 -0.061 0.000 2.325 287 Q HA -0.186 4.154 4.340 -0.001 0.000 0.211 287 Q C 1.163 177.100 176.000 -0.105 0.000 0.988 287 Q CA 1.700 57.464 55.803 -0.065 0.000 0.887 287 Q CB -0.433 28.278 28.738 -0.046 0.000 0.915 287 Q HN 0.526 nan 8.270 nan 0.000 0.440 288 D N -2.325 117.980 120.400 -0.158 0.000 2.563 288 D HA 0.052 4.692 4.640 -0.001 0.000 0.237 288 D C 0.077 176.269 176.300 -0.179 0.000 1.282 288 D CA -0.289 53.621 54.000 -0.149 0.000 0.816 288 D CB -0.472 40.245 40.800 -0.139 0.000 1.066 288 D HN 0.009 nan 8.370 nan 0.000 0.501 289 V N 1.671 121.447 119.914 -0.231 0.000 3.032 289 V HA 0.338 4.458 4.120 -0.001 0.000 0.307 289 V C 0.437 176.431 176.094 -0.167 0.000 1.097 289 V CA 1.095 63.252 62.300 -0.238 0.000 1.191 289 V CB 0.964 32.547 31.823 -0.401 0.000 0.964 289 V HN 0.623 nan 8.190 nan 0.000 0.494 290 T N 2.849 117.338 114.554 -0.109 0.000 2.618 290 T HA 0.451 4.801 4.350 -0.001 0.000 0.286 290 T C -0.634 174.053 174.700 -0.023 0.000 1.027 290 T CA -0.794 61.270 62.100 -0.059 0.000 1.063 290 T CB 1.488 70.323 68.868 -0.056 0.000 1.440 290 T HN 0.657 nan 8.240 nan 0.000 0.505 291 K N 1.894 122.290 120.400 -0.007 0.000 2.679 291 K HA 0.438 4.758 4.320 -0.001 0.000 0.188 291 K C -2.735 173.863 176.600 -0.004 0.000 1.055 291 K CA -1.682 54.613 56.287 0.013 0.000 1.006 291 K CB 0.362 32.883 32.500 0.034 0.000 1.317 291 K HN 0.364 nan 8.250 nan 0.000 0.584 292 P HA 0.008 nan 4.420 nan 0.000 0.274 292 P C -0.405 176.885 177.300 -0.018 0.000 1.231 292 P CA -0.656 62.426 63.100 -0.030 0.000 0.790 292 P CB 0.852 32.518 31.700 -0.057 0.000 0.951 293 V N -0.274 119.640 119.914 0.000 0.000 2.953 293 V HA 0.437 4.557 4.120 -0.001 0.000 0.304 293 V C -2.167 173.947 176.094 0.033 0.000 1.073 293 V CA -2.202 60.103 62.300 0.008 0.000 1.064 293 V CB -0.180 31.646 31.823 0.005 0.000 1.047 293 V HN 0.447 nan 8.190 nan 0.000 0.478 294 P HA 0.002 nan 4.420 nan 0.000 0.266 294 P C 0.388 177.848 177.300 0.268 0.000 1.193 294 P CA 0.424 63.621 63.100 0.162 0.000 0.770 294 P CB 0.178 31.891 31.700 0.022 0.000 0.836 295 H N 1.991 121.202 119.070 0.235 0.000 2.547 295 H HA 0.149 4.705 4.556 -0.001 0.000 0.272 295 H C 0.104 175.510 175.328 0.130 0.000 0.989 295 H CA 0.527 56.657 56.048 0.137 0.000 1.214 295 H CB -0.257 29.557 29.762 0.087 0.000 1.389 295 H HN 0.249 nan 8.280 nan 0.000 0.577 296 L N 0.932 122.080 121.223 -0.126 0.000 2.333 296 L HA 0.472 4.812 4.340 -0.001 0.000 0.263 296 L C 0.146 177.049 176.870 0.054 0.000 1.014 296 L CA -1.327 53.418 54.840 -0.158 0.000 0.820 296 L CB 2.307 44.174 42.059 -0.320 0.000 1.352 296 L HN -0.105 nan 8.230 nan 0.000 0.421 297 R N 1.170 121.680 120.500 0.017 0.000 2.491 297 R HA 0.460 4.799 4.340 -0.001 0.000 0.283 297 R C -0.547 175.794 176.300 0.068 0.000 1.072 297 R CA -0.144 55.976 56.100 0.032 0.000 1.048 297 R CB 0.493 30.802 30.300 0.016 0.000 0.983 297 R HN 0.392 nan 8.270 nan 0.000 0.450 298 L N 0.000 121.251 121.223 0.046 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 298 L CA 0.000 54.881 54.840 0.069 0.000 0.813 298 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502