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 1rj9_1_A DATA FIRST_RESID 27 DATA SEQUENCE NLEEVLEELE MALLAADVGL SATEEILQEV RASGRKDLKE AVKEKLVGML DATA SEQUENCE EPDERRATLR KLGFNPQKPK PVEPKGRVVL VVGVNGVGKT TTIAKLGRYY DATA SEQUENCE QNLGKKVMFC AGDTFRAAGG TQLSEWGKRL SIPVIQGPEG TDSAALAYDA DATA SEQUENCE VQAMKARGYD LLFVDTAGRL HTKHNLMEEL KKVKRAIAKA DPEEPKEVWL DATA SEQUENCE VLDAVTGQNG LEQAKKFHEA VGLTGVIVTK LDGTAKGGVL IPIVRTLKVP DATA SEQUENCE IKFVGVGEGP DDLQPFDPEA FVEALLE 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.508 175.510 -0.004 0.000 1.280 27 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 27 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 28 L N 0.590 121.811 121.223 -0.004 0.000 2.093 28 L HA 0.095 4.431 4.340 -0.006 0.000 0.208 28 L C 1.823 178.691 176.870 -0.004 0.000 1.085 28 L CA 2.123 56.960 54.840 -0.004 0.000 0.755 28 L CB -0.085 41.971 42.059 -0.004 0.000 0.904 28 L HN 0.563 nan 8.230 nan 0.000 0.435 29 E N 0.184 120.382 120.200 -0.003 0.000 2.204 29 E HA -0.262 4.084 4.350 -0.006 0.000 0.194 29 E C 1.917 178.515 176.600 -0.003 0.000 0.989 29 E CA 1.238 57.636 56.400 -0.003 0.000 0.824 29 E CB -0.026 29.673 29.700 -0.002 0.000 0.756 29 E HN 0.687 nan 8.360 nan 0.000 0.477 30 E N 0.440 120.637 120.200 -0.004 0.000 2.158 30 E HA -0.083 4.263 4.350 -0.006 0.000 0.191 30 E C 2.017 178.614 176.600 -0.005 0.000 0.982 30 E CA 0.461 56.858 56.400 -0.004 0.000 0.823 30 E CB 0.377 30.075 29.700 -0.004 0.000 0.766 30 E HN -0.012 nan 8.360 nan 0.000 0.468 31 V N 1.336 121.247 119.914 -0.005 0.000 2.427 31 V HA -0.232 3.885 4.120 -0.006 0.000 0.248 31 V C 2.352 178.443 176.094 -0.006 0.000 1.051 31 V CA 1.219 63.515 62.300 -0.006 0.000 1.048 31 V CB -0.357 31.462 31.823 -0.006 0.000 0.666 31 V HN 0.327 nan 8.190 nan 0.000 0.456 32 L N -0.119 121.102 121.223 -0.005 0.000 2.093 32 L HA -0.162 4.175 4.340 -0.006 0.000 0.208 32 L C 2.570 179.438 176.870 -0.004 0.000 1.085 32 L CA 1.766 56.603 54.840 -0.004 0.000 0.755 32 L CB -0.478 41.579 42.059 -0.003 0.000 0.904 32 L HN 0.429 nan 8.230 nan 0.000 0.435 33 E N 0.520 120.718 120.200 -0.004 0.000 2.106 33 E HA -0.221 4.125 4.350 -0.006 0.000 0.192 33 E C 1.938 178.536 176.600 -0.005 0.000 0.984 33 E CA 1.092 57.489 56.400 -0.004 0.000 0.806 33 E CB 0.157 29.855 29.700 -0.003 0.000 0.750 33 E HN 0.490 nan 8.360 nan 0.000 0.458 34 E N 0.401 120.597 120.200 -0.006 0.000 2.047 34 E HA -0.187 4.159 4.350 -0.006 0.000 0.191 34 E C 2.248 178.842 176.600 -0.009 0.000 0.987 34 E CA 0.883 57.279 56.400 -0.007 0.000 0.799 34 E CB -0.079 29.616 29.700 -0.008 0.000 0.752 34 E HN 0.244 nan 8.360 nan 0.000 0.449 35 L N 1.303 122.521 121.223 -0.008 0.000 2.083 35 L HA -0.218 4.119 4.340 -0.006 0.000 0.209 35 L C 2.496 179.362 176.870 -0.008 0.000 1.083 35 L CA 1.390 56.225 54.840 -0.009 0.000 0.752 35 L CB -0.089 41.965 42.059 -0.008 0.000 0.899 35 L HN 0.145 nan 8.230 nan 0.000 0.433 36 E N -0.572 119.625 120.200 -0.005 0.000 2.051 36 E HA -0.269 4.077 4.350 -0.006 0.000 0.192 36 E C 2.254 178.851 176.600 -0.005 0.000 0.991 36 E CA 1.500 57.898 56.400 -0.004 0.000 0.799 36 E CB -0.073 29.626 29.700 -0.002 0.000 0.748 36 E HN 0.479 nan 8.360 nan 0.000 0.449 37 M N 0.121 119.718 119.600 -0.006 0.000 2.117 37 M HA -0.143 4.334 4.480 -0.006 0.000 0.262 37 M C 2.470 178.764 176.300 -0.010 0.000 1.065 37 M CA 1.460 56.756 55.300 -0.006 0.000 1.114 37 M CB -0.190 32.406 32.600 -0.007 0.000 1.361 37 M HN 0.188 nan 8.290 nan 0.000 0.408 38 A N 0.507 123.319 122.820 -0.013 0.000 1.902 38 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 38 A C 2.094 179.666 177.584 -0.020 0.000 1.181 38 A CA 1.417 53.443 52.037 -0.019 0.000 0.623 38 A CB -0.884 18.102 19.000 -0.022 0.000 0.818 38 A HN 0.453 nan 8.150 nan 0.000 0.443 39 L N -0.776 120.439 121.223 -0.014 0.000 2.072 39 L HA -0.121 4.216 4.340 -0.006 0.000 0.205 39 L C 2.536 179.402 176.870 -0.005 0.000 1.079 39 L CA 0.853 55.687 54.840 -0.010 0.000 0.752 39 L CB -0.490 41.567 42.059 -0.003 0.000 0.906 39 L HN 0.363 nan 8.230 nan 0.000 0.436 40 L N -0.307 120.913 121.223 -0.004 0.000 2.083 40 L HA -0.170 4.166 4.340 -0.006 0.000 0.209 40 L C 2.812 179.680 176.870 -0.003 0.000 1.083 40 L CA 1.106 55.946 54.840 -0.001 0.000 0.752 40 L CB -0.712 41.347 42.059 -0.000 0.000 0.899 40 L HN 0.239 nan 8.230 nan 0.000 0.433 41 A N -0.077 122.739 122.820 -0.007 0.000 2.067 41 A HA -0.023 4.294 4.320 -0.006 0.000 0.219 41 A C 2.271 179.848 177.584 -0.013 0.000 1.158 41 A CA 1.399 53.431 52.037 -0.009 0.000 0.661 41 A CB -0.442 18.550 19.000 -0.013 0.000 0.801 41 A HN 0.385 nan 8.150 nan 0.000 0.452 42 A N -1.343 121.466 122.820 -0.017 0.000 2.251 42 A HA 0.274 4.591 4.320 -0.006 0.000 0.209 42 A C 0.479 178.061 177.584 -0.003 0.000 1.187 42 A CA 0.736 52.758 52.037 -0.024 0.000 0.823 42 A CB -0.168 18.805 19.000 -0.045 0.000 0.846 42 A HN 0.424 nan 8.150 nan 0.000 0.486 43 D N -1.972 118.430 120.400 0.004 0.000 3.017 43 D HA -0.142 4.494 4.640 -0.006 0.000 0.220 43 D C 0.832 177.144 176.300 0.020 0.000 1.141 43 D CA 0.873 54.881 54.000 0.013 0.000 0.848 43 D CB -1.611 39.200 40.800 0.018 0.000 1.102 43 D HN 0.285 nan 8.370 nan 0.000 0.427 44 V N -0.404 119.521 119.914 0.018 0.000 2.667 44 V HA 0.107 4.223 4.120 -0.006 0.000 0.252 44 V C 1.600 177.704 176.094 0.017 0.000 1.065 44 V CA 1.796 64.111 62.300 0.024 0.000 1.083 44 V CB -0.328 31.508 31.823 0.021 0.000 0.692 44 V HN 0.697 nan 8.190 nan 0.000 0.468 45 G N -1.102 107.706 108.800 0.013 0.000 2.690 45 G HA2 -0.159 3.797 3.960 -0.006 0.000 0.686 45 G HA3 -0.159 3.797 3.960 -0.006 0.000 0.686 45 G C 0.020 174.925 174.900 0.009 0.000 1.277 45 G CA -0.185 44.922 45.100 0.011 0.000 0.799 45 G HN 0.123 nan 8.290 nan 0.000 0.613 46 L N 0.793 122.021 121.223 0.008 0.000 2.027 46 L HA -0.076 4.261 4.340 -0.006 0.000 0.206 46 L C 3.161 180.035 176.870 0.007 0.000 1.074 46 L CA 2.035 56.880 54.840 0.007 0.000 0.745 46 L CB -0.824 41.239 42.059 0.007 0.000 0.898 46 L HN 0.671 nan 8.230 nan 0.000 0.433 47 S N 0.346 116.051 115.700 0.008 0.000 2.365 47 S HA -0.266 4.201 4.470 -0.006 0.000 0.221 47 S C 2.184 176.788 174.600 0.007 0.000 1.037 47 S CA 1.594 59.798 58.200 0.007 0.000 1.060 47 S CB -0.507 62.698 63.200 0.007 0.000 0.974 47 S HN 0.507 nan 8.310 nan 0.000 0.427 48 A N 0.980 123.804 122.820 0.008 0.000 1.933 48 A HA -0.100 4.217 4.320 -0.006 0.000 0.218 48 A C 2.335 179.925 177.584 0.010 0.000 1.175 48 A CA 2.035 54.077 52.037 0.010 0.000 0.628 48 A CB -1.324 17.683 19.000 0.012 0.000 0.814 48 A HN 0.497 nan 8.150 nan 0.000 0.444 49 T N 0.159 114.718 114.554 0.009 0.000 2.708 49 T HA -0.156 4.190 4.350 -0.006 0.000 0.266 49 T C 1.766 176.469 174.700 0.006 0.000 1.037 49 T CA 1.859 63.963 62.100 0.008 0.000 1.146 49 T CB -0.283 68.588 68.868 0.006 0.000 0.865 49 T HN 0.692 nan 8.240 nan 0.000 0.435 50 E N 0.844 121.047 120.200 0.005 0.000 2.110 50 E HA -0.124 4.223 4.350 -0.006 0.000 0.193 50 E C 2.330 178.932 176.600 0.004 0.000 0.988 50 E CA 0.996 57.399 56.400 0.004 0.000 0.804 50 E CB -0.092 29.611 29.700 0.004 0.000 0.745 50 E HN 0.576 nan 8.360 nan 0.000 0.458 51 E N 0.422 120.625 120.200 0.005 0.000 2.106 51 E HA -0.159 4.188 4.350 -0.006 0.000 0.192 51 E C 2.053 178.656 176.600 0.005 0.000 0.984 51 E CA 0.745 57.148 56.400 0.005 0.000 0.806 51 E CB -0.023 29.680 29.700 0.005 0.000 0.750 51 E HN 0.296 nan 8.360 nan 0.000 0.458 52 I N 0.743 121.316 120.570 0.006 0.000 2.202 52 I HA -0.238 3.928 4.170 -0.006 0.000 0.242 52 I C 2.129 178.249 176.117 0.004 0.000 1.091 52 I CA 0.614 61.918 61.300 0.007 0.000 1.368 52 I CB -0.098 37.908 38.000 0.010 0.000 1.058 52 I HN 0.152 nan 8.210 nan 0.000 0.410 53 L N 0.380 121.605 121.223 0.003 0.000 2.093 53 L HA -0.210 4.127 4.340 -0.006 0.000 0.208 53 L C 2.527 179.398 176.870 0.001 0.000 1.085 53 L CA 1.748 56.588 54.840 0.001 0.000 0.755 53 L CB -1.261 40.799 42.059 0.001 0.000 0.904 53 L HN 0.421 nan 8.230 nan 0.000 0.435 54 Q N 0.099 119.899 119.800 0.001 0.000 2.084 54 Q HA -0.247 4.089 4.340 -0.006 0.000 0.202 54 Q C 2.123 178.123 176.000 0.000 0.000 0.978 54 Q CA 1.901 57.704 55.803 0.001 0.000 0.844 54 Q CB 0.118 28.857 28.738 0.001 0.000 0.898 54 Q HN 0.500 nan 8.270 nan 0.000 0.426 55 E N -0.879 119.322 120.200 0.001 0.000 2.072 55 E HA -0.146 4.200 4.350 -0.006 0.000 0.190 55 E C 1.891 178.490 176.600 -0.001 0.000 0.982 55 E CA 1.219 57.619 56.400 -0.000 0.000 0.803 55 E CB 0.161 29.861 29.700 0.001 0.000 0.755 55 E HN 0.260 nan 8.360 nan 0.000 0.453 56 V N 1.424 121.338 119.914 -0.001 0.000 2.407 56 V HA -0.232 3.885 4.120 -0.006 0.000 0.248 56 V C 2.592 178.684 176.094 -0.003 0.000 1.055 56 V CA 2.051 64.350 62.300 -0.002 0.000 1.049 56 V CB -0.640 31.182 31.823 -0.002 0.000 0.662 56 V HN 0.297 nan 8.190 nan 0.000 0.455 57 R N 0.400 120.899 120.500 -0.002 0.000 2.120 57 R HA -0.122 4.214 4.340 -0.006 0.000 0.234 57 R C 2.105 178.403 176.300 -0.003 0.000 1.123 57 R CA 1.564 57.663 56.100 -0.003 0.000 0.975 57 R CB -0.273 30.026 30.300 -0.002 0.000 0.866 57 R HN 0.493 nan 8.270 nan 0.000 0.446 58 A N 0.316 123.134 122.820 -0.003 0.000 2.072 58 A HA -0.063 4.254 4.320 -0.006 0.000 0.216 58 A C 1.995 179.576 177.584 -0.004 0.000 1.156 58 A CA 1.093 53.128 52.037 -0.003 0.000 0.701 58 A CB -0.264 18.734 19.000 -0.003 0.000 0.816 58 A HN 0.551 nan 8.150 nan 0.000 0.458 59 S N -1.273 114.424 115.700 -0.005 0.000 2.474 59 S HA 0.212 4.679 4.470 -0.006 0.000 0.235 59 S C 1.701 176.298 174.600 -0.006 0.000 0.997 59 S CA 1.311 59.508 58.200 -0.006 0.000 0.949 59 S CB -0.693 62.503 63.200 -0.007 0.000 0.766 59 S HN 1.856 nan 8.310 nan 0.000 0.517 60 G N 1.247 110.044 108.800 -0.006 0.000 2.189 60 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.267 60 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.267 60 G C 0.219 175.116 174.900 -0.006 0.000 0.975 60 G CA 0.172 45.269 45.100 -0.006 0.000 0.644 60 G HN 0.524 nan 8.290 nan 0.000 0.537 61 R N 0.600 121.096 120.500 -0.007 0.000 2.585 61 R HA 0.176 4.513 4.340 -0.006 0.000 0.275 61 R C 1.952 178.248 176.300 -0.006 0.000 1.018 61 R CA 0.857 56.953 56.100 -0.007 0.000 1.072 61 R CB 0.520 30.815 30.300 -0.007 0.000 0.953 61 R HN 0.757 nan 8.270 nan 0.000 0.419 62 K N 1.236 121.632 120.400 -0.006 0.000 2.021 62 K HA -0.077 4.240 4.320 -0.006 0.000 0.205 62 K C 0.364 176.960 176.600 -0.006 0.000 1.047 62 K CA 0.982 57.266 56.287 -0.006 0.000 0.943 62 K CB -0.010 32.487 32.500 -0.006 0.000 0.725 62 K HN 0.501 nan 8.250 nan 0.000 0.439 63 D N 2.612 123.008 120.400 -0.007 0.000 2.483 63 D HA 0.081 4.718 4.640 -0.006 0.000 0.220 63 D C 0.200 176.495 176.300 -0.007 0.000 1.173 63 D CA -0.382 53.614 54.000 -0.007 0.000 0.964 63 D CB 0.479 41.275 40.800 -0.008 0.000 1.046 63 D HN -0.084 nan 8.370 nan 0.000 0.517 64 L N 1.923 123.142 121.223 -0.007 0.000 2.347 64 L HA 0.071 4.408 4.340 -0.006 0.000 0.172 64 L C 2.137 179.002 176.870 -0.008 0.000 1.009 64 L CA 0.018 54.854 54.840 -0.007 0.000 0.974 64 L CB -0.861 41.195 42.059 -0.006 0.000 1.427 64 L HN 0.519 nan 8.230 nan 0.000 0.507 65 K N -1.150 119.245 120.400 -0.008 0.000 9.641 65 K HA -0.351 3.965 4.320 -0.006 0.000 0.509 65 K C 1.651 178.245 176.600 -0.010 0.000 0.371 65 K CA 2.038 58.319 56.287 -0.010 0.000 1.955 65 K CB -0.979 31.514 32.500 -0.012 0.000 0.718 65 K HN 0.595 nan 8.250 nan 0.000 1.078 66 E N 0.732 120.926 120.200 -0.009 0.000 2.072 66 E HA 0.039 4.385 4.350 -0.006 0.000 0.191 66 E C 1.795 178.390 176.600 -0.007 0.000 0.985 66 E CA 1.882 58.276 56.400 -0.009 0.000 0.801 66 E CB -0.196 29.499 29.700 -0.009 0.000 0.750 66 E HN 0.461 nan 8.360 nan 0.000 0.452 67 A N -0.095 122.721 122.820 -0.007 0.000 1.969 67 A HA -0.075 4.242 4.320 -0.006 0.000 0.218 67 A C 2.435 180.018 177.584 -0.002 0.000 1.169 67 A CA 1.368 53.401 52.037 -0.005 0.000 0.635 67 A CB -0.530 18.467 19.000 -0.006 0.000 0.810 67 A HN 0.187 nan 8.150 nan 0.000 0.445 68 V N 0.187 120.100 119.914 -0.002 0.000 2.307 68 V HA -0.273 3.843 4.120 -0.006 0.000 0.245 68 V C 2.423 178.520 176.094 0.005 0.000 1.045 68 V CA 2.381 64.682 62.300 0.001 0.000 1.024 68 V CB -0.700 31.122 31.823 -0.002 0.000 0.651 68 V HN 0.556 nan 8.190 nan 0.000 0.449 69 K N 0.020 120.421 120.400 0.001 0.000 2.063 69 K HA -0.218 4.098 4.320 -0.006 0.000 0.208 69 K C 2.141 178.747 176.600 0.009 0.000 1.048 69 K CA 1.853 58.142 56.287 0.003 0.000 0.928 69 K CB -0.240 32.257 32.500 -0.005 0.000 0.713 69 K HN 0.539 nan 8.250 nan 0.000 0.442 70 E N 0.691 120.893 120.200 0.004 0.000 2.077 70 E HA -0.225 4.122 4.350 -0.006 0.000 0.193 70 E C 1.969 178.574 176.600 0.009 0.000 0.989 70 E CA 1.148 57.550 56.400 0.003 0.000 0.800 70 E CB 0.035 29.733 29.700 -0.004 0.000 0.746 70 E HN 0.077 nan 8.360 nan 0.000 0.452 71 K N 1.332 121.738 120.400 0.010 0.000 2.025 71 K HA -0.112 4.204 4.320 -0.006 0.000 0.207 71 K C 1.896 178.512 176.600 0.027 0.000 1.049 71 K CA 1.164 57.459 56.287 0.014 0.000 0.933 71 K CB -0.362 32.144 32.500 0.010 0.000 0.714 71 K HN 0.067 nan 8.250 nan 0.000 0.438 72 L N 0.136 121.381 121.223 0.036 0.000 2.046 72 L HA -0.105 4.232 4.340 -0.006 0.000 0.208 72 L C 1.993 178.913 176.870 0.084 0.000 1.077 72 L CA 0.757 55.635 54.840 0.064 0.000 0.747 72 L CB -0.351 41.751 42.059 0.072 0.000 0.896 72 L HN -0.034 nan 8.230 nan 0.000 0.432 73 V N 0.237 120.189 119.914 0.064 0.000 3.330 73 V HA -0.127 3.990 4.120 -0.006 0.000 0.273 73 V C 2.015 178.139 176.094 0.050 0.000 1.179 73 V CA 1.529 63.865 62.300 0.060 0.000 1.174 73 V CB -0.770 31.068 31.823 0.026 0.000 0.794 73 V HN 0.577 nan 8.190 nan 0.000 0.527 74 G N -1.257 107.569 108.800 0.044 0.000 2.724 74 G HA2 0.060 4.017 3.960 -0.006 0.000 0.205 74 G HA3 0.060 4.017 3.960 -0.006 0.000 0.205 74 G C 1.184 176.103 174.900 0.031 0.000 1.112 74 G CA -0.161 44.958 45.100 0.031 0.000 0.793 74 G HN 0.466 nan 8.290 nan 0.000 0.526 75 M N 0.715 120.339 119.600 0.040 0.000 2.568 75 M HA 0.403 4.880 4.480 -0.006 0.000 0.226 75 M C 0.407 176.726 176.300 0.031 0.000 1.148 75 M CA 0.495 55.813 55.300 0.029 0.000 1.007 75 M CB 0.309 32.929 32.600 0.034 0.000 1.651 75 M HN 0.003 nan 8.290 nan 0.000 0.488 76 L N 0.123 121.382 121.223 0.061 0.000 3.255 76 L HA 0.359 4.696 4.340 -0.006 0.000 0.293 76 L C -0.446 176.484 176.870 0.099 0.000 1.302 76 L CA -0.148 54.740 54.840 0.080 0.000 0.977 76 L CB 0.473 42.678 42.059 0.243 0.000 1.390 76 L HN 0.066 nan 8.230 nan 0.000 0.588 77 E N 0.153 120.369 120.200 0.027 0.000 2.782 77 E HA 0.178 4.525 4.350 -0.006 0.000 0.372 77 E C -2.448 174.149 176.600 -0.005 0.000 0.944 77 E CA -0.588 55.823 56.400 0.019 0.000 0.749 77 E CB 1.101 30.832 29.700 0.052 0.000 1.453 77 E HN -0.161 nan 8.360 nan 0.000 0.402 78 P HA 0.126 nan 4.420 nan 0.000 0.235 78 P C 0.591 177.886 177.300 -0.009 0.000 1.177 78 P CA 0.142 63.230 63.100 -0.022 0.000 0.785 78 P CB 0.360 32.037 31.700 -0.038 0.000 0.885 79 D N -0.775 119.620 120.400 -0.008 0.000 2.389 79 D HA -0.165 4.472 4.640 -0.006 0.000 0.221 79 D C 1.002 177.307 176.300 0.009 0.000 0.974 79 D CA 0.865 54.866 54.000 0.002 0.000 0.923 79 D CB -0.031 40.771 40.800 0.003 0.000 0.892 79 D HN -0.123 nan 8.370 nan 0.000 0.518 80 E N -1.339 118.866 120.200 0.009 0.000 4.179 80 E HA -0.395 3.952 4.350 -0.006 0.000 0.195 80 E C 1.369 177.980 176.600 0.019 0.000 1.268 80 E CA 1.958 58.365 56.400 0.013 0.000 2.263 80 E CB -1.165 28.542 29.700 0.012 0.000 1.863 80 E HN 0.151 nan 8.360 nan 0.000 0.334 81 R N 1.014 121.528 120.500 0.023 0.000 2.159 81 R HA -0.169 4.168 4.340 -0.006 0.000 0.249 81 R C 2.295 178.619 176.300 0.039 0.000 1.136 81 R CA 2.803 58.923 56.100 0.033 0.000 0.951 81 R CB -0.592 29.729 30.300 0.034 0.000 0.876 81 R HN 0.413 nan 8.270 nan 0.000 0.440 82 R N -0.765 119.754 120.500 0.031 0.000 2.127 82 R HA -0.090 4.247 4.340 -0.006 0.000 0.238 82 R C 1.963 178.281 176.300 0.030 0.000 1.134 82 R CA 1.519 57.638 56.100 0.032 0.000 0.975 82 R CB -0.320 29.992 30.300 0.019 0.000 0.865 82 R HN 0.359 nan 8.270 nan 0.000 0.447 83 A N -0.316 122.517 122.820 0.022 0.000 1.872 83 A HA -0.093 4.224 4.320 -0.006 0.000 0.214 83 A C 2.109 179.698 177.584 0.009 0.000 1.187 83 A CA 1.815 53.860 52.037 0.014 0.000 0.614 83 A CB -0.779 18.228 19.000 0.011 0.000 0.826 83 A HN 0.421 nan 8.150 nan 0.000 0.442 84 T N 0.824 115.387 114.554 0.015 0.000 2.759 84 T HA -0.104 4.243 4.350 -0.006 0.000 0.269 84 T C 1.772 176.475 174.700 0.004 0.000 1.042 84 T CA 1.427 63.531 62.100 0.005 0.000 1.140 84 T CB -0.420 68.460 68.868 0.020 0.000 0.864 84 T HN 0.355 nan 8.240 nan 0.000 0.455 85 L N 0.449 121.709 121.223 0.061 0.000 2.083 85 L HA -0.092 4.245 4.340 -0.006 0.000 0.209 85 L C 2.867 179.769 176.870 0.054 0.000 1.083 85 L CA 1.381 56.306 54.840 0.142 0.000 0.752 85 L CB -0.492 41.684 42.059 0.193 0.000 0.899 85 L HN 0.191 nan 8.230 nan 0.000 0.433 86 R N 0.091 120.604 120.500 0.022 0.000 2.148 86 R HA -0.157 4.179 4.340 -0.006 0.000 0.223 86 R C 2.207 178.467 176.300 -0.067 0.000 1.088 86 R CA 0.931 57.028 56.100 -0.005 0.000 0.985 86 R CB -0.198 30.103 30.300 0.001 0.000 0.880 86 R HN 0.158 nan 8.270 nan 0.000 0.451 87 K N 1.573 121.920 120.400 -0.089 0.000 2.155 87 K HA -0.024 4.293 4.320 -0.006 0.000 0.203 87 K C 1.397 177.871 176.600 -0.210 0.000 1.052 87 K CA 1.182 57.400 56.287 -0.115 0.000 0.948 87 K CB -0.042 32.409 32.500 -0.082 0.000 0.728 87 K HN 0.119 nan 8.250 nan 0.000 0.448 88 L N 0.250 121.252 121.223 -0.369 0.000 2.645 88 L HA 0.262 4.599 4.340 -0.006 0.000 0.234 88 L C 0.692 177.053 176.870 -0.847 0.000 1.165 88 L CA 0.266 54.710 54.840 -0.659 0.000 0.944 88 L CB -0.521 40.961 42.059 -0.962 0.000 1.149 88 L HN 0.570 nan 8.230 nan 0.000 0.446 89 G N -0.141 108.397 108.800 -0.437 0.000 2.147 89 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.244 89 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.244 89 G C 0.132 175.030 174.900 -0.003 0.000 1.005 89 G CA -0.056 44.918 45.100 -0.210 0.000 0.713 89 G HN 0.338 nan 8.290 nan 0.000 0.515 90 F N -1.163 118.786 119.950 -0.002 0.000 2.544 90 F HA 0.661 5.185 4.527 -0.005 0.000 0.378 90 F C 1.129 176.926 175.800 -0.004 0.000 1.112 90 F CA -0.456 57.542 58.000 -0.003 0.000 1.115 90 F CB 1.446 40.445 39.000 -0.002 0.000 1.436 90 F HN 0.261 nan 8.300 nan 0.000 0.496 91 N N 0.090 118.921 118.700 0.219 0.000 2.542 91 N HA 0.318 5.054 4.740 -0.006 0.000 0.253 91 N C -2.921 172.628 175.510 0.066 0.000 1.461 91 N CA -0.839 52.275 53.050 0.106 0.000 1.115 91 N CB -0.849 37.681 38.487 0.072 0.000 1.439 91 N HN 0.224 nan 8.380 nan 0.000 0.533 92 P HA 0.594 nan 4.420 nan 0.000 0.276 92 P C 0.143 177.457 177.300 0.023 0.000 1.243 92 P CA 0.500 63.617 63.100 0.028 0.000 0.768 92 P CB 1.339 33.051 31.700 0.019 0.000 0.856 93 Q N 0.760 120.566 119.800 0.011 0.000 2.882 93 Q HA 0.815 5.151 4.340 -0.006 0.000 0.315 93 Q C 0.359 176.360 176.000 0.003 0.000 1.004 93 Q CA -0.004 55.803 55.803 0.006 0.000 0.777 93 Q CB 1.232 29.971 28.738 0.002 0.000 1.506 93 Q HN 0.415 nan 8.270 nan 0.000 0.489 94 K N -2.788 117.613 120.400 0.002 0.000 1.302 94 K HA 0.560 4.877 4.320 -0.006 0.000 0.079 94 K C 0.207 176.811 176.600 0.007 0.000 2.369 94 K CA 2.064 58.354 56.287 0.005 0.000 1.020 94 K CB -1.596 30.909 32.500 0.008 0.000 2.630 94 K HN 2.295 nan 8.250 nan 0.000 0.345 95 P HA 0.148 nan 4.420 nan 0.000 0.264 95 P C 0.994 178.302 177.300 0.014 0.000 0.734 95 P CA 4.922 68.022 63.100 -0.001 0.000 1.056 95 P CB -2.139 29.560 31.700 -0.002 0.000 0.763 96 K N -2.629 117.789 120.400 0.030 0.000 7.314 96 K HA 0.195 4.512 4.320 -0.006 0.000 0.694 96 K C -1.382 175.266 176.600 0.081 0.000 2.568 96 K CA 0.944 57.262 56.287 0.051 0.000 1.889 96 K CB -3.055 29.474 32.500 0.047 0.000 2.060 96 K HN 1.078 nan 8.250 nan 0.000 0.284 97 P HA 0.188 nan 4.420 nan 0.000 0.261 97 P C 0.184 177.631 177.300 0.245 0.000 1.173 97 P CA -0.592 62.643 63.100 0.225 0.000 0.760 97 P CB 0.726 32.545 31.700 0.198 0.000 0.783 98 V N 4.645 124.696 119.914 0.229 0.000 2.599 98 V HA -0.016 4.101 4.120 -0.006 0.000 0.300 98 V C 0.764 177.139 176.094 0.469 0.000 1.034 98 V CA 0.791 63.188 62.300 0.162 0.000 1.115 98 V CB -0.101 31.576 31.823 -0.243 0.000 0.934 98 V HN 0.498 nan 8.190 nan 0.000 0.485 99 E N 5.033 125.458 120.200 0.375 0.000 2.224 99 E HA 0.440 4.786 4.350 -0.006 0.000 0.265 99 E C -2.496 174.296 176.600 0.319 0.000 0.878 99 E CA -2.104 54.540 56.400 0.406 0.000 0.759 99 E CB 1.872 31.732 29.700 0.267 0.000 1.164 99 E HN 0.451 nan 8.360 nan 0.000 0.414 100 P HA 0.065 nan 4.420 nan 0.000 0.268 100 P C 0.766 178.100 177.300 0.057 0.000 1.205 100 P CA -0.056 63.126 63.100 0.136 0.000 0.771 100 P CB 1.035 32.658 31.700 -0.127 0.000 0.858 101 K N 1.318 121.748 120.400 0.050 0.000 2.148 101 K HA -0.022 4.294 4.320 -0.006 0.000 0.204 101 K C 0.975 177.559 176.600 -0.026 0.000 1.050 101 K CA 1.343 57.645 56.287 0.025 0.000 0.942 101 K CB -0.195 32.325 32.500 0.033 0.000 0.724 101 K HN 0.673 nan 8.250 nan 0.000 0.446 102 G N -0.989 107.763 108.800 -0.080 0.000 3.262 102 G HA2 0.258 4.215 3.960 -0.006 0.000 0.229 102 G HA3 0.258 4.215 3.960 -0.006 0.000 0.229 102 G C -0.101 174.701 174.900 -0.163 0.000 1.280 102 G CA -0.589 44.448 45.100 -0.105 0.000 0.951 102 G HN 0.063 nan 8.290 nan 0.000 0.589 103 R N -1.520 118.881 120.500 -0.165 0.000 2.254 103 R HA 0.244 4.581 4.340 -0.006 0.000 0.195 103 R C -0.093 176.038 176.300 -0.281 0.000 0.957 103 R CA 0.257 56.238 56.100 -0.198 0.000 1.024 103 R CB 0.477 30.698 30.300 -0.131 0.000 0.952 103 R HN 0.160 nan 8.270 nan 0.000 0.484 104 V N 1.496 121.246 119.914 -0.273 0.000 2.495 104 V HA 0.325 4.442 4.120 -0.006 0.000 0.298 104 V C -0.364 175.497 176.094 -0.388 0.000 1.031 104 V CA -0.814 61.301 62.300 -0.308 0.000 0.871 104 V CB 2.308 34.012 31.823 -0.198 0.000 0.988 104 V HN -0.216 nan 8.190 nan 0.000 0.432 105 V N 5.704 125.328 119.914 -0.484 0.000 2.407 105 V HA 0.424 4.541 4.120 -0.006 0.000 0.291 105 V C -0.533 175.403 176.094 -0.263 0.000 1.018 105 V CA -0.543 61.444 62.300 -0.523 0.000 0.842 105 V CB 1.669 33.051 31.823 -0.734 0.000 0.996 105 V HN 0.673 nan 8.190 nan 0.000 0.426 106 L N 7.114 128.211 121.223 -0.209 0.000 2.264 106 L HA 0.617 4.954 4.340 -0.006 0.000 0.289 106 L C -0.319 176.533 176.870 -0.030 0.000 1.044 106 L CA 0.225 55.017 54.840 -0.080 0.000 0.807 106 L CB 1.511 43.538 42.059 -0.053 0.000 1.192 106 L HN 0.444 nan 8.230 nan 0.000 0.425 107 V N 6.396 126.322 119.914 0.020 0.000 2.370 107 V HA 0.618 4.735 4.120 -0.006 0.000 0.283 107 V C -0.037 176.060 176.094 0.005 0.000 1.023 107 V CA -0.394 61.933 62.300 0.046 0.000 0.857 107 V CB 1.425 33.278 31.823 0.051 0.000 0.985 107 V HN 0.682 nan 8.190 nan 0.000 0.443 108 V N 2.096 121.984 119.914 -0.043 0.000 3.074 108 V HA 1.167 5.284 4.120 -0.006 0.000 0.314 108 V C 0.017 175.870 176.094 -0.401 0.000 1.117 108 V CA -0.134 62.083 62.300 -0.137 0.000 1.014 108 V CB 1.755 33.543 31.823 -0.058 0.000 1.057 108 V HN 1.350 nan 8.190 nan 0.000 0.438 109 G N 0.141 108.608 108.800 -0.554 0.000 2.339 109 G HA2 0.573 4.529 3.960 -0.006 0.000 0.302 109 G HA3 0.573 4.529 3.960 -0.006 0.000 0.302 109 G C -0.886 173.951 174.900 -0.105 0.000 1.425 109 G CA -0.022 44.707 45.100 -0.619 0.000 0.899 109 G HN 2.075 nan 8.290 nan 0.000 0.619 110 V N -0.815 119.121 119.914 0.036 0.000 3.264 110 V HA 0.481 4.598 4.120 -0.006 0.000 0.304 110 V C 0.703 176.860 176.094 0.105 0.000 1.086 110 V CA -1.023 61.398 62.300 0.201 0.000 1.090 110 V CB 0.818 32.789 31.823 0.247 0.000 1.112 110 V HN 0.707 nan 8.190 nan 0.000 0.472 111 N N 1.793 120.562 118.700 0.115 0.000 2.359 111 N HA 0.173 4.910 4.740 -0.006 0.000 0.261 111 N C 1.208 176.757 175.510 0.066 0.000 1.267 111 N CA 1.254 54.357 53.050 0.088 0.000 0.864 111 N CB 0.825 39.368 38.487 0.093 0.000 1.063 111 N HN 1.477 nan 8.380 nan 0.000 0.474 112 G N 0.327 109.159 108.800 0.052 0.000 2.176 112 G HA2 -0.352 3.605 3.960 -0.006 0.000 0.253 112 G HA3 -0.352 3.605 3.960 -0.006 0.000 0.253 112 G C 0.968 175.880 174.900 0.021 0.000 0.979 112 G CA 0.465 45.589 45.100 0.039 0.000 0.641 112 G HN 0.587 nan 8.290 nan 0.000 0.530 113 V N -2.183 117.736 119.914 0.008 0.000 2.667 113 V HA 0.479 4.595 4.120 -0.006 0.000 0.252 113 V C 1.941 178.018 176.094 -0.028 0.000 1.065 113 V CA 2.087 64.379 62.300 -0.013 0.000 1.083 113 V CB -0.242 31.559 31.823 -0.036 0.000 0.692 113 V HN 2.290 nan 8.190 nan 0.000 0.468 114 G N -0.307 108.475 108.800 -0.030 0.000 2.148 114 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.120 114 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.120 114 G C 0.480 175.331 174.900 -0.082 0.000 1.034 114 G CA 0.189 45.259 45.100 -0.050 0.000 0.710 114 G HN 0.454 nan 8.290 nan 0.000 0.495 115 K N -0.092 120.266 120.400 -0.070 0.000 1.991 115 K HA -0.090 4.227 4.320 -0.006 0.000 0.212 115 K C 2.561 179.081 176.600 -0.132 0.000 1.049 115 K CA 2.043 58.277 56.287 -0.087 0.000 0.932 115 K CB -0.357 32.108 32.500 -0.057 0.000 0.717 115 K HN 0.275 nan 8.250 nan 0.000 0.441 116 T N 0.807 115.299 114.554 -0.103 0.000 2.684 116 T HA -0.131 4.216 4.350 -0.006 0.000 0.267 116 T C 1.978 176.515 174.700 -0.272 0.000 1.036 116 T CA 1.926 63.944 62.100 -0.136 0.000 1.148 116 T CB -0.403 68.457 68.868 -0.014 0.000 0.863 116 T HN 0.304 nan 8.240 nan 0.000 0.436 117 T N 1.619 116.030 114.554 -0.239 0.000 2.821 117 T HA -0.081 4.266 4.350 -0.006 0.000 0.267 117 T C 2.251 176.657 174.700 -0.491 0.000 1.046 117 T CA 1.398 63.243 62.100 -0.425 0.000 1.139 117 T CB -0.571 68.177 68.868 -0.201 0.000 0.871 117 T HN 0.388 nan 8.240 nan 0.000 0.454 118 T N 2.125 116.474 114.554 -0.341 0.000 2.821 118 T HA 0.075 4.422 4.350 -0.006 0.000 0.267 118 T C 1.949 176.386 174.700 -0.437 0.000 1.046 118 T CA 0.745 62.645 62.100 -0.333 0.000 1.139 118 T CB -0.338 68.398 68.868 -0.219 0.000 0.871 118 T HN 0.345 nan 8.240 nan 0.000 0.454 119 I N 1.286 121.564 120.570 -0.486 0.000 2.226 119 I HA -0.164 4.003 4.170 -0.006 0.000 0.245 119 I C 2.912 178.556 176.117 -0.789 0.000 1.100 119 I CA 0.981 61.864 61.300 -0.694 0.000 1.374 119 I CB -0.475 37.094 38.000 -0.718 0.000 1.057 119 I HN 0.191 nan 8.210 nan 0.000 0.413 120 A N 1.096 123.474 122.820 -0.737 0.000 1.883 120 A HA -0.240 4.077 4.320 -0.006 0.000 0.217 120 A C 2.301 179.663 177.584 -0.370 0.000 1.186 120 A CA 1.750 53.447 52.037 -0.567 0.000 0.624 120 A CB -0.468 17.758 19.000 -1.290 0.000 0.822 120 A HN 0.339 nan 8.150 nan 0.000 0.444 121 K N -0.450 119.665 120.400 -0.476 0.000 2.147 121 K HA 0.007 4.324 4.320 -0.006 0.000 0.205 121 K C 1.777 178.210 176.600 -0.278 0.000 1.049 121 K CA 1.207 57.292 56.287 -0.336 0.000 0.936 121 K CB -0.337 31.950 32.500 -0.355 0.000 0.722 121 K HN 0.458 nan 8.250 nan 0.000 0.446 122 L N 0.087 121.077 121.223 -0.389 0.000 2.141 122 L HA -0.089 4.248 4.340 -0.006 0.000 0.209 122 L C 2.495 179.348 176.870 -0.028 0.000 1.094 122 L CA 1.085 55.697 54.840 -0.379 0.000 0.763 122 L CB -0.659 40.934 42.059 -0.776 0.000 0.908 122 L HN 0.336 nan 8.230 nan 0.000 0.437 123 G N 0.057 108.908 108.800 0.085 0.000 2.421 123 G HA2 -0.313 3.644 3.960 -0.006 0.000 0.216 123 G HA3 -0.313 3.644 3.960 -0.006 0.000 0.216 123 G C 1.682 176.706 174.900 0.205 0.000 1.171 123 G CA 0.761 46.070 45.100 0.348 0.000 0.775 123 G HN 0.197 nan 8.290 nan 0.000 0.543 124 R N -0.076 120.494 120.500 0.117 0.000 2.073 124 R HA -0.122 4.215 4.340 -0.006 0.000 0.234 124 R C 2.177 178.509 176.300 0.054 0.000 1.134 124 R CA 1.641 57.785 56.100 0.073 0.000 0.952 124 R CB -1.359 28.962 30.300 0.036 0.000 0.850 124 R HN 0.431 nan 8.270 nan 0.000 0.433 125 Y N -0.296 119.929 120.300 -0.125 0.000 2.128 125 Y HA -0.257 4.290 4.550 -0.005 0.000 0.284 125 Y C 1.553 177.324 175.900 -0.216 0.000 1.154 125 Y CA 2.200 60.160 58.100 -0.234 0.000 1.149 125 Y CB -0.366 37.820 38.460 -0.457 0.000 0.976 125 Y HN 0.176 nan 8.280 nan 0.000 0.505 126 Y N 0.479 120.914 120.300 0.225 0.000 2.395 126 Y HA -0.178 4.368 4.550 -0.006 0.000 0.293 126 Y C 2.604 178.552 175.900 0.080 0.000 1.123 126 Y CA 1.040 59.249 58.100 0.183 0.000 1.227 126 Y CB -0.288 38.385 38.460 0.354 0.000 1.012 126 Y HN 0.340 nan 8.280 nan 0.000 0.552 127 Q N -0.167 119.746 119.800 0.189 0.000 2.230 127 Q HA -0.150 4.186 4.340 -0.006 0.000 0.202 127 Q C 1.202 177.222 176.000 0.034 0.000 0.963 127 Q CA 1.434 57.299 55.803 0.104 0.000 0.866 127 Q CB -0.313 28.473 28.738 0.081 0.000 0.931 127 Q HN 0.276 nan 8.270 nan 0.000 0.452 128 N N 0.762 119.450 118.700 -0.020 0.000 2.459 128 N HA 0.014 4.751 4.740 -0.006 0.000 0.181 128 N C 1.092 176.553 175.510 -0.082 0.000 1.046 128 N CA 0.741 53.750 53.050 -0.068 0.000 0.904 128 N CB 0.137 38.548 38.487 -0.126 0.000 0.964 128 N HN 0.337 nan 8.380 nan 0.000 0.444 129 L N -0.719 120.462 121.223 -0.069 0.000 2.653 129 L HA 0.238 4.574 4.340 -0.006 0.000 0.231 129 L C 1.085 177.971 176.870 0.027 0.000 1.153 129 L CA -0.022 54.798 54.840 -0.034 0.000 0.933 129 L CB -0.110 41.943 42.059 -0.011 0.000 1.175 129 L HN 0.129 nan 8.230 nan 0.000 0.473 130 G N -0.250 108.564 108.800 0.024 0.000 2.159 130 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.256 130 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.256 130 G C 0.253 175.172 174.900 0.031 0.000 0.977 130 G CA -0.141 44.972 45.100 0.020 0.000 0.652 130 G HN 0.184 nan 8.290 nan 0.000 0.531 131 K N 0.514 120.962 120.400 0.079 0.000 2.185 131 K HA 0.407 4.724 4.320 -0.006 0.000 0.271 131 K C 0.448 177.073 176.600 0.041 0.000 1.013 131 K CA -0.314 56.019 56.287 0.076 0.000 0.943 131 K CB 0.931 33.526 32.500 0.158 0.000 0.998 131 K HN 0.299 nan 8.250 nan 0.000 0.468 132 K N 1.692 122.075 120.400 -0.028 0.000 2.263 132 K HA 0.259 4.576 4.320 -0.006 0.000 0.282 132 K C -0.436 176.225 176.600 0.101 0.000 1.089 132 K CA -0.432 55.785 56.287 -0.116 0.000 0.907 132 K CB 0.855 33.097 32.500 -0.430 0.000 1.148 132 K HN 0.194 nan 8.250 nan 0.000 0.470 133 V N 4.150 124.181 119.914 0.196 0.000 2.630 133 V HA 0.502 4.619 4.120 -0.006 0.000 0.305 133 V C -0.139 176.037 176.094 0.138 0.000 1.046 133 V CA -0.953 61.477 62.300 0.217 0.000 0.934 133 V CB 1.640 33.571 31.823 0.180 0.000 1.003 133 V HN 0.784 nan 8.190 nan 0.000 0.451 134 M N 3.383 122.975 119.600 -0.012 0.000 2.550 134 M HA 0.715 5.192 4.480 -0.006 0.000 0.292 134 M C -2.242 174.062 176.300 0.007 0.000 1.221 134 M CA -0.349 54.815 55.300 -0.226 0.000 0.873 134 M CB 2.345 34.683 32.600 -0.436 0.000 1.727 134 M HN 0.497 nan 8.290 nan 0.000 0.459 135 F N 1.652 121.624 119.950 0.036 0.000 2.561 135 F HA 0.621 5.145 4.527 -0.004 0.000 0.321 135 F C -0.348 175.467 175.800 0.025 0.000 1.065 135 F CA -1.733 56.314 58.000 0.078 0.000 0.934 135 F CB 1.782 40.841 39.000 0.099 0.000 1.215 135 F HN 0.627 nan 8.300 nan 0.000 0.471 136 C N 2.544 121.988 119.300 0.240 0.000 2.316 136 C HA 0.807 5.264 4.460 -0.006 0.000 0.324 136 C C 0.260 175.312 174.990 0.104 0.000 1.226 136 C CA -0.596 58.495 59.018 0.122 0.000 1.450 136 C CB -0.671 27.110 27.740 0.069 0.000 2.123 136 C HN 0.900 nan 8.230 nan 0.000 0.454 137 A N 4.662 127.542 122.820 0.099 0.000 3.026 137 A HA 0.428 4.745 4.320 -0.006 0.000 0.272 137 A C 1.483 179.108 177.584 0.068 0.000 1.782 137 A CA 0.534 52.619 52.037 0.081 0.000 1.451 137 A CB -0.567 18.486 19.000 0.088 0.000 1.081 137 A HN 1.436 nan 8.150 nan 0.000 0.611 138 G N 0.499 109.335 108.800 0.060 0.000 2.498 138 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.219 138 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.219 138 G C 0.566 175.509 174.900 0.072 0.000 1.119 138 G CA 0.641 45.777 45.100 0.060 0.000 0.766 138 G HN 0.641 nan 8.290 nan 0.000 0.552 139 D N 0.996 121.442 120.400 0.077 0.000 2.435 139 D HA 0.168 4.804 4.640 -0.006 0.000 0.230 139 D C 1.493 177.860 176.300 0.111 0.000 1.215 139 D CA 0.119 54.181 54.000 0.104 0.000 0.947 139 D CB 0.480 41.339 40.800 0.099 0.000 1.048 139 D HN 0.137 nan 8.370 nan 0.000 0.512 140 T N 0.282 114.915 114.554 0.131 0.000 3.092 140 T HA 0.074 4.420 4.350 -0.006 0.000 0.258 140 T C 1.260 176.051 174.700 0.151 0.000 1.031 140 T CA -0.435 61.733 62.100 0.113 0.000 0.925 140 T CB -0.353 68.573 68.868 0.096 0.000 1.036 140 T HN 0.259 nan 8.240 nan 0.000 0.544 141 F N 1.659 121.626 119.950 0.027 0.000 2.315 141 F HA 0.477 5.000 4.527 -0.006 0.000 0.284 141 F C 1.026 176.841 175.800 0.024 0.000 1.049 141 F CA -0.497 57.518 58.000 0.025 0.000 1.323 141 F CB 0.227 39.243 39.000 0.027 0.000 1.113 141 F HN -0.059 nan 8.300 nan 0.000 0.544 142 R N 1.296 121.822 120.500 0.044 0.000 2.490 142 R HA 0.472 4.809 4.340 -0.006 0.000 0.278 142 R C -0.391 175.869 176.300 -0.067 0.000 1.069 142 R CA -0.046 56.016 56.100 -0.064 0.000 1.080 142 R CB 0.968 31.328 30.300 0.100 0.000 1.030 142 R HN 0.227 nan 8.270 nan 0.000 0.491 143 A N 2.550 125.317 122.820 -0.088 0.000 2.548 143 A HA 0.284 4.601 4.320 -0.006 0.000 0.247 143 A C 1.100 178.675 177.584 -0.015 0.000 1.067 143 A CA 0.908 52.911 52.037 -0.056 0.000 0.757 143 A CB -0.267 18.701 19.000 -0.053 0.000 0.996 143 A HN 1.189 nan 8.150 nan 0.000 0.504 144 A N 1.800 124.615 122.820 -0.007 0.000 2.945 144 A HA -0.144 4.173 4.320 -0.006 0.000 0.263 144 A C 2.055 179.657 177.584 0.031 0.000 1.293 144 A CA 1.960 54.003 52.037 0.010 0.000 0.944 144 A CB -1.971 17.033 19.000 0.007 0.000 1.093 144 A HN 2.388 nan 8.150 nan 0.000 0.786 145 G N -1.049 107.772 108.800 0.036 0.000 2.450 145 G HA2 0.124 4.081 3.960 -0.006 0.000 0.220 145 G HA3 0.124 4.081 3.960 -0.006 0.000 0.220 145 G C 1.466 176.405 174.900 0.065 0.000 1.130 145 G CA 1.575 46.711 45.100 0.059 0.000 0.760 145 G HN 1.561 nan 8.290 nan 0.000 0.557 146 G N 0.149 108.983 108.800 0.058 0.000 2.510 146 G HA2 0.005 3.961 3.960 -0.006 0.000 0.212 146 G HA3 0.005 3.961 3.960 -0.006 0.000 0.212 146 G C 1.927 176.868 174.900 0.068 0.000 1.151 146 G CA 1.536 46.676 45.100 0.065 0.000 0.817 146 G HN 0.482 nan 8.290 nan 0.000 0.534 147 T N -0.994 113.590 114.554 0.050 0.000 2.833 147 T HA -0.158 4.188 4.350 -0.006 0.000 0.269 147 T C 2.154 176.882 174.700 0.048 0.000 1.054 147 T CA 1.652 63.776 62.100 0.041 0.000 1.135 147 T CB -0.262 68.617 68.868 0.019 0.000 0.869 147 T HN 0.373 nan 8.240 nan 0.000 0.466 148 Q N 0.115 119.952 119.800 0.061 0.000 2.084 148 Q HA -0.085 4.252 4.340 -0.006 0.000 0.202 148 Q C 2.266 178.371 176.000 0.176 0.000 0.978 148 Q CA 1.277 57.130 55.803 0.082 0.000 0.844 148 Q CB -0.236 28.567 28.738 0.107 0.000 0.898 148 Q HN 0.508 nan 8.270 nan 0.000 0.426 149 L N 0.227 121.561 121.223 0.185 0.000 2.109 149 L HA -0.065 4.271 4.340 -0.006 0.000 0.207 149 L C 2.360 179.389 176.870 0.265 0.000 1.086 149 L CA 1.984 56.971 54.840 0.245 0.000 0.760 149 L CB -0.752 41.387 42.059 0.133 0.000 0.910 149 L HN 0.175 nan 8.230 nan 0.000 0.437 150 S N -0.698 115.105 115.700 0.171 0.000 2.383 150 S HA -0.251 4.216 4.470 -0.006 0.000 0.229 150 S C 2.023 176.697 174.600 0.123 0.000 1.030 150 S CA 1.531 59.817 58.200 0.143 0.000 1.002 150 S CB -0.315 62.936 63.200 0.085 0.000 0.829 150 S HN 0.627 nan 8.310 nan 0.000 0.467 151 E N 0.075 120.315 120.200 0.066 0.000 2.106 151 E HA -0.101 4.245 4.350 -0.006 0.000 0.192 151 E C 1.631 178.224 176.600 -0.012 0.000 0.984 151 E CA 1.558 57.939 56.400 -0.032 0.000 0.806 151 E CB -0.654 28.955 29.700 -0.151 0.000 0.750 151 E HN 0.764 nan 8.360 nan 0.000 0.458 152 W N 0.201 121.551 121.300 0.083 0.000 2.381 152 W HA 0.042 4.698 4.660 -0.006 0.000 0.301 152 W C 2.312 178.928 176.519 0.162 0.000 1.205 152 W CA 1.126 58.538 57.345 0.110 0.000 1.285 152 W CB -0.518 29.007 29.460 0.107 0.000 1.133 152 W HN 0.256 nan 8.180 nan 0.000 0.521 153 G N 0.200 109.261 108.800 0.436 0.000 2.418 153 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.217 153 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.217 153 G C 1.436 176.435 174.900 0.165 0.000 1.158 153 G CA 1.264 46.541 45.100 0.294 0.000 0.771 153 G HN 0.217 nan 8.290 nan 0.000 0.545 154 K N 0.362 120.839 120.400 0.128 0.000 2.057 154 K HA -0.058 4.258 4.320 -0.006 0.000 0.207 154 K C 2.679 179.321 176.600 0.071 0.000 1.049 154 K CA 0.884 57.214 56.287 0.071 0.000 0.931 154 K CB -0.156 32.365 32.500 0.036 0.000 0.714 154 K HN 0.207 nan 8.250 nan 0.000 0.440 155 R N 0.155 120.707 120.500 0.088 0.000 2.120 155 R HA -0.049 4.287 4.340 -0.006 0.000 0.234 155 R C 1.920 178.300 176.300 0.133 0.000 1.123 155 R CA 1.078 57.231 56.100 0.088 0.000 0.975 155 R CB -0.094 30.250 30.300 0.075 0.000 0.866 155 R HN 0.245 nan 8.270 nan 0.000 0.446 156 L N 0.014 121.343 121.223 0.177 0.000 2.607 156 L HA 0.183 4.520 4.340 -0.006 0.000 0.228 156 L C 0.182 177.100 176.870 0.079 0.000 1.123 156 L CA -0.195 54.733 54.840 0.146 0.000 0.890 156 L CB 0.380 42.556 42.059 0.195 0.000 1.103 156 L HN 0.005 nan 8.230 nan 0.000 0.468 157 S N 1.015 116.755 115.700 0.067 0.000 3.706 157 S HA -0.149 4.318 4.470 -0.006 0.000 0.363 157 S C 0.049 174.662 174.600 0.021 0.000 0.999 157 S CA 0.501 58.726 58.200 0.042 0.000 1.143 157 S CB -1.356 61.867 63.200 0.037 0.000 0.902 157 S HN 0.328 nan 8.310 nan 0.000 0.476 158 I N 1.302 121.865 120.570 -0.011 0.000 2.436 158 I HA 0.357 4.523 4.170 -0.006 0.000 0.289 158 I C -2.324 173.733 176.117 -0.099 0.000 1.010 158 I CA -2.540 58.689 61.300 -0.118 0.000 1.098 158 I CB 2.052 39.815 38.000 -0.396 0.000 1.266 158 I HN -0.087 nan 8.210 nan 0.000 0.434 159 P HA 0.107 nan 4.420 nan 0.000 0.268 159 P C -1.043 176.213 177.300 -0.072 0.000 1.204 159 P CA -0.091 62.961 63.100 -0.079 0.000 0.768 159 P CB 0.657 32.265 31.700 -0.154 0.000 0.842 160 V N 5.123 125.044 119.914 0.012 0.000 2.482 160 V HA 0.319 4.436 4.120 -0.006 0.000 0.295 160 V C 0.162 176.289 176.094 0.055 0.000 1.026 160 V CA -0.496 61.859 62.300 0.092 0.000 0.856 160 V CB 1.556 33.484 31.823 0.175 0.000 1.001 160 V HN 0.406 nan 8.190 nan 0.000 0.424 161 I N 6.088 126.686 120.570 0.047 0.000 2.337 161 I HA 0.424 4.591 4.170 -0.006 0.000 0.291 161 I C 0.283 176.431 176.117 0.052 0.000 1.046 161 I CA 0.153 61.469 61.300 0.027 0.000 1.324 161 I CB 0.730 38.732 38.000 0.003 0.000 1.409 161 I HN 0.796 nan 8.210 nan 0.000 0.494 162 Q N 5.222 125.050 119.800 0.046 0.000 2.501 162 Q HA 0.883 5.219 4.340 -0.006 0.000 0.288 162 Q C -0.824 175.200 176.000 0.041 0.000 1.051 162 Q CA -1.148 54.686 55.803 0.051 0.000 0.788 162 Q CB 2.513 31.286 28.738 0.059 0.000 1.469 162 Q HN 0.582 nan 8.270 nan 0.000 0.416 163 G N 0.296 109.121 108.800 0.042 0.000 2.733 163 G HA2 0.683 4.640 3.960 -0.006 0.000 0.288 163 G HA3 0.683 4.640 3.960 -0.006 0.000 0.288 163 G C -2.861 172.059 174.900 0.033 0.000 1.373 163 G CA -1.615 43.507 45.100 0.036 0.000 0.895 163 G HN 0.457 nan 8.290 nan 0.000 0.479 164 P HA 0.167 nan 4.420 nan 0.000 0.269 164 P C -0.173 177.141 177.300 0.022 0.000 1.209 164 P CA -0.015 63.097 63.100 0.020 0.000 0.776 164 P CB 0.526 32.236 31.700 0.016 0.000 0.876 165 E N 0.960 121.168 120.200 0.013 0.000 2.465 165 E HA 0.227 4.573 4.350 -0.006 0.000 0.260 165 E C 1.099 177.708 176.600 0.014 0.000 0.980 165 E CA 0.949 57.354 56.400 0.009 0.000 0.927 165 E CB -0.157 29.530 29.700 -0.022 0.000 0.934 165 E HN 0.786 nan 8.360 nan 0.000 0.459 166 G N 2.949 111.772 108.800 0.038 0.000 2.238 166 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.217 166 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.217 166 G C 0.500 175.434 174.900 0.056 0.000 0.996 166 G CA -0.018 45.112 45.100 0.050 0.000 0.632 166 G HN 0.529 nan 8.290 nan 0.000 0.503 167 T N 1.770 116.354 114.554 0.050 0.000 2.932 167 T HA 0.375 4.722 4.350 -0.006 0.000 0.312 167 T C 0.150 174.883 174.700 0.055 0.000 1.071 167 T CA 0.625 62.753 62.100 0.047 0.000 1.128 167 T CB 1.230 70.125 68.868 0.044 0.000 0.984 167 T HN 0.323 nan 8.240 nan 0.000 0.549 168 D N 1.423 121.850 120.400 0.045 0.000 2.382 168 D HA 0.077 4.714 4.640 -0.006 0.000 0.259 168 D C 1.038 177.367 176.300 0.047 0.000 1.224 168 D CA 0.059 54.084 54.000 0.042 0.000 0.894 168 D CB 0.612 41.428 40.800 0.026 0.000 1.127 168 D HN 0.383 nan 8.370 nan 0.000 0.487 169 S N 3.121 118.852 115.700 0.052 0.000 2.383 169 S HA -0.209 4.257 4.470 -0.006 0.000 0.229 169 S C 1.946 176.577 174.600 0.051 0.000 1.030 169 S CA 1.221 59.454 58.200 0.054 0.000 1.002 169 S CB -0.155 63.076 63.200 0.051 0.000 0.829 169 S HN 0.697 nan 8.310 nan 0.000 0.467 170 A N 1.709 124.553 122.820 0.041 0.000 1.877 170 A HA 0.127 4.444 4.320 -0.006 0.000 0.216 170 A C 2.407 180.034 177.584 0.070 0.000 1.186 170 A CA 1.701 53.765 52.037 0.045 0.000 0.620 170 A CB -1.182 17.831 19.000 0.022 0.000 0.822 170 A HN 0.533 nan 8.150 nan 0.000 0.443 171 A N -0.691 122.160 122.820 0.051 0.000 1.933 171 A HA -0.036 4.281 4.320 -0.006 0.000 0.218 171 A C 2.133 179.787 177.584 0.117 0.000 1.175 171 A CA 1.739 53.815 52.037 0.066 0.000 0.628 171 A CB -0.585 18.432 19.000 0.027 0.000 0.814 171 A HN 0.617 nan 8.150 nan 0.000 0.444 172 L N -0.302 120.971 121.223 0.084 0.000 2.046 172 L HA -0.047 4.290 4.340 -0.006 0.000 0.208 172 L C 2.716 179.631 176.870 0.076 0.000 1.077 172 L CA 2.127 57.012 54.840 0.076 0.000 0.747 172 L CB -0.768 41.327 42.059 0.061 0.000 0.896 172 L HN 0.342 nan 8.230 nan 0.000 0.432 173 A N -1.425 121.441 122.820 0.077 0.000 1.902 173 A HA -0.302 4.015 4.320 -0.006 0.000 0.217 173 A C 2.314 179.935 177.584 0.063 0.000 1.181 173 A CA 1.865 53.936 52.037 0.057 0.000 0.623 173 A CB -1.242 17.789 19.000 0.052 0.000 0.818 173 A HN 0.631 nan 8.150 nan 0.000 0.443 174 Y N 1.181 121.475 120.300 -0.009 0.000 2.128 174 Y HA -0.260 4.287 4.550 -0.004 0.000 0.284 174 Y C 1.886 177.778 175.900 -0.014 0.000 1.154 174 Y CA 2.222 60.315 58.100 -0.013 0.000 1.149 174 Y CB -0.224 38.231 38.460 -0.009 0.000 0.976 174 Y HN 0.352 nan 8.280 nan 0.000 0.505 175 D N 0.073 120.535 120.400 0.103 0.000 2.144 175 D HA -0.170 4.467 4.640 -0.006 0.000 0.199 175 D C 2.272 178.527 176.300 -0.075 0.000 0.984 175 D CA 1.428 55.436 54.000 0.013 0.000 0.834 175 D CB -0.592 40.254 40.800 0.076 0.000 0.955 175 D HN 0.502 nan 8.370 nan 0.000 0.465 176 A N 0.461 123.249 122.820 -0.053 0.000 1.902 176 A HA -0.127 4.190 4.320 -0.006 0.000 0.217 176 A C 2.504 180.016 177.584 -0.121 0.000 1.181 176 A CA 1.169 53.162 52.037 -0.072 0.000 0.623 176 A CB -0.675 18.306 19.000 -0.032 0.000 0.818 176 A HN 0.151 nan 8.150 nan 0.000 0.443 177 V N 0.131 119.955 119.914 -0.149 0.000 2.358 177 V HA -0.276 3.841 4.120 -0.006 0.000 0.246 177 V C 2.651 178.624 176.094 -0.202 0.000 1.047 177 V CA 2.035 64.232 62.300 -0.173 0.000 1.035 177 V CB -0.852 30.859 31.823 -0.187 0.000 0.658 177 V HN 0.593 nan 8.190 nan 0.000 0.452 178 Q N -0.111 119.520 119.800 -0.281 0.000 2.084 178 Q HA -0.184 4.153 4.340 -0.006 0.000 0.202 178 Q C 2.471 178.387 176.000 -0.139 0.000 0.978 178 Q CA 1.847 57.503 55.803 -0.245 0.000 0.844 178 Q CB -0.400 28.155 28.738 -0.305 0.000 0.898 178 Q HN 0.667 nan 8.270 nan 0.000 0.426 179 A N 1.336 124.080 122.820 -0.127 0.000 1.902 179 A HA -0.185 4.132 4.320 -0.006 0.000 0.217 179 A C 2.057 179.580 177.584 -0.103 0.000 1.181 179 A CA 1.421 53.397 52.037 -0.102 0.000 0.623 179 A CB -0.605 18.326 19.000 -0.116 0.000 0.818 179 A HN 0.406 nan 8.150 nan 0.000 0.443 180 M N -1.093 118.430 119.600 -0.127 0.000 2.117 180 M HA -0.175 4.302 4.480 -0.006 0.000 0.262 180 M C 1.773 178.078 176.300 0.009 0.000 1.065 180 M CA 1.820 57.070 55.300 -0.084 0.000 1.114 180 M CB -0.179 32.364 32.600 -0.095 0.000 1.361 180 M HN 0.153 nan 8.290 nan 0.000 0.408 181 K N 0.660 121.038 120.400 -0.037 0.000 2.025 181 K HA 0.008 4.325 4.320 -0.006 0.000 0.207 181 K C 2.069 178.668 176.600 -0.002 0.000 1.049 181 K CA 1.566 57.838 56.287 -0.024 0.000 0.933 181 K CB -0.880 31.586 32.500 -0.057 0.000 0.714 181 K HN 0.487 nan 8.250 nan 0.000 0.438 182 A N 1.478 124.292 122.820 -0.011 0.000 1.933 182 A HA -0.161 4.155 4.320 -0.006 0.000 0.218 182 A C 1.996 179.603 177.584 0.039 0.000 1.175 182 A CA 1.378 53.417 52.037 0.004 0.000 0.628 182 A CB -0.302 18.693 19.000 -0.008 0.000 0.814 182 A HN 0.281 nan 8.150 nan 0.000 0.444 183 R N -1.547 119.006 120.500 0.089 0.000 2.300 183 R HA 0.240 4.576 4.340 -0.006 0.000 0.199 183 R C 1.099 177.495 176.300 0.160 0.000 0.920 183 R CA 0.469 56.673 56.100 0.174 0.000 1.046 183 R CB -0.001 30.498 30.300 0.333 0.000 0.984 183 R HN 0.653 nan 8.270 nan 0.000 0.493 184 G N 1.050 109.919 108.800 0.114 0.000 2.198 184 G HA2 -0.318 3.639 3.960 -0.006 0.000 0.257 184 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.257 184 G C -0.270 174.630 174.900 -0.001 0.000 1.042 184 G CA -0.131 44.989 45.100 0.033 0.000 0.791 184 G HN 0.324 nan 8.290 nan 0.000 0.502 185 Y N 0.195 120.466 120.300 -0.048 0.000 2.326 185 Y HA 0.252 4.801 4.550 -0.002 0.000 0.333 185 Y C 1.723 177.584 175.900 -0.065 0.000 1.240 185 Y CA 0.152 58.220 58.100 -0.053 0.000 1.365 185 Y CB 0.688 39.112 38.460 -0.060 0.000 1.289 185 Y HN 0.145 nan 8.280 nan 0.000 0.548 186 D N 1.479 121.897 120.400 0.031 0.000 2.183 186 D HA 0.056 4.693 4.640 -0.006 0.000 0.205 186 D C -0.207 176.057 176.300 -0.060 0.000 0.962 186 D CA 1.222 55.210 54.000 -0.020 0.000 0.849 186 D CB 0.453 41.235 40.800 -0.029 0.000 0.978 186 D HN 0.297 nan 8.370 nan 0.000 0.488 187 L N 0.522 121.716 121.223 -0.048 0.000 2.409 187 L HA 0.437 4.774 4.340 -0.006 0.000 0.262 187 L C -1.332 175.428 176.870 -0.184 0.000 0.992 187 L CA -0.962 53.749 54.840 -0.215 0.000 0.817 187 L CB 3.023 44.881 42.059 -0.335 0.000 1.350 187 L HN -0.163 nan 8.230 nan 0.000 0.411 188 L N 1.998 123.015 121.223 -0.344 0.000 2.406 188 L HA 0.612 4.949 4.340 -0.006 0.000 0.272 188 L C -1.667 175.002 176.870 -0.336 0.000 0.980 188 L CA 0.108 54.828 54.840 -0.199 0.000 0.831 188 L CB 1.466 43.440 42.059 -0.142 0.000 1.253 188 L HN 0.240 nan 8.230 nan 0.000 0.406 189 F N 4.917 124.948 119.950 0.134 0.000 2.411 189 F HA 0.538 5.062 4.527 -0.005 0.000 0.352 189 F C 0.028 175.838 175.800 0.017 0.000 1.123 189 F CA -0.664 57.368 58.000 0.053 0.000 1.044 189 F CB 1.828 40.881 39.000 0.088 0.000 1.135 189 F HN 0.128 nan 8.300 nan 0.000 0.461 190 V N 3.323 123.295 119.914 0.096 0.000 2.348 190 V HA 0.169 4.286 4.120 -0.006 0.000 0.270 190 V C -0.093 176.023 176.094 0.037 0.000 1.037 190 V CA -0.674 61.657 62.300 0.052 0.000 0.872 190 V CB 0.983 32.811 31.823 0.009 0.000 1.002 190 V HN 0.560 nan 8.190 nan 0.000 0.464 191 D N 3.730 124.143 120.400 0.022 0.000 2.313 191 D HA 0.525 5.161 4.640 -0.006 0.000 0.247 191 D C 0.198 176.513 176.300 0.024 0.000 1.094 191 D CA 0.159 54.157 54.000 -0.003 0.000 0.925 191 D CB 1.680 42.464 40.800 -0.026 0.000 1.188 191 D HN 0.726 nan 8.370 nan 0.000 0.430 192 T N -0.993 113.577 114.554 0.027 0.000 2.906 192 T HA 0.761 5.107 4.350 -0.006 0.000 0.295 192 T C -0.207 174.528 174.700 0.059 0.000 1.061 192 T CA -0.969 61.160 62.100 0.047 0.000 1.000 192 T CB 1.313 70.214 68.868 0.055 0.000 1.103 192 T HN 0.407 nan 8.240 nan 0.000 0.486 193 A N 1.057 123.922 122.820 0.076 0.000 2.425 193 A HA 0.658 4.974 4.320 -0.006 0.000 0.242 193 A C 1.011 178.647 177.584 0.085 0.000 1.077 193 A CA -0.063 52.034 52.037 0.101 0.000 0.781 193 A CB -0.621 18.458 19.000 0.131 0.000 1.020 193 A HN 1.384 nan 8.150 nan 0.000 0.494 194 G N 0.171 109.031 108.800 0.100 0.000 2.483 194 G HA2 0.506 4.462 3.960 -0.006 0.000 0.248 194 G HA3 0.506 4.462 3.960 -0.006 0.000 0.248 194 G C 0.053 175.006 174.900 0.089 0.000 1.248 194 G CA -0.262 44.897 45.100 0.100 0.000 0.838 194 G HN 1.159 nan 8.290 nan 0.000 0.566 195 R N 1.310 121.890 120.500 0.133 0.000 2.594 195 R HA 0.356 4.693 4.340 -0.006 0.000 0.265 195 R C -1.456 174.932 176.300 0.147 0.000 1.070 195 R CA -1.010 55.139 56.100 0.082 0.000 0.909 195 R CB 0.958 31.279 30.300 0.035 0.000 1.243 195 R HN 0.379 nan 8.270 nan 0.000 0.455 196 L N 3.523 124.779 121.223 0.055 0.000 2.371 196 L HA 0.228 4.565 4.340 -0.006 0.000 0.272 196 L C 1.447 178.282 176.870 -0.058 0.000 1.124 196 L CA -0.558 54.310 54.840 0.047 0.000 0.816 196 L CB 1.006 43.034 42.059 -0.051 0.000 1.129 196 L HN 0.914 nan 8.230 nan 0.000 0.448 197 H N -1.272 117.756 119.070 -0.070 0.000 2.545 197 H HA -0.095 4.457 4.556 -0.006 0.000 0.282 197 H C 1.434 176.665 175.328 -0.163 0.000 1.020 197 H CA 0.952 56.847 56.048 -0.255 0.000 1.243 197 H CB -0.360 29.283 29.762 -0.198 0.000 1.377 197 H HN 0.697 nan 8.280 nan 0.000 0.581 198 T N -1.948 112.335 114.554 -0.451 0.000 3.129 198 T HA 0.121 4.468 4.350 -0.006 0.000 0.251 198 T C 0.495 175.108 174.700 -0.145 0.000 1.117 198 T CA -0.474 61.456 62.100 -0.284 0.000 1.034 198 T CB 0.026 68.708 68.868 -0.310 0.000 0.968 198 T HN 0.293 nan 8.240 nan 0.000 0.526 199 K N 1.800 122.119 120.400 -0.134 0.000 2.354 199 K HA 0.212 4.528 4.320 -0.006 0.000 0.257 199 K C 0.585 177.149 176.600 -0.060 0.000 1.062 199 K CA -0.642 55.599 56.287 -0.078 0.000 0.971 199 K CB 0.683 33.131 32.500 -0.087 0.000 1.305 199 K HN 0.167 nan 8.250 nan 0.000 0.449 200 H N 4.170 123.183 119.070 -0.096 0.000 2.390 200 H HA -0.191 4.362 4.556 -0.005 0.000 0.298 200 H C 1.393 176.674 175.328 -0.078 0.000 1.106 200 H CA 2.388 58.385 56.048 -0.084 0.000 1.297 200 H CB 0.506 30.229 29.762 -0.064 0.000 1.375 200 H HN 0.663 nan 8.280 nan 0.000 0.509 201 N N 1.083 119.821 118.700 0.064 0.000 2.142 201 N HA -0.136 4.601 4.740 -0.006 0.000 0.186 201 N C 2.294 177.755 175.510 -0.081 0.000 1.023 201 N CA 1.101 54.161 53.050 0.016 0.000 0.852 201 N CB -0.990 37.508 38.487 0.020 0.000 0.998 201 N HN 0.390 nan 8.380 nan 0.000 0.424 202 L N -0.398 120.759 121.223 -0.109 0.000 2.217 202 L HA 0.071 4.408 4.340 -0.006 0.000 0.211 202 L C 2.368 179.154 176.870 -0.140 0.000 1.107 202 L CA 0.586 55.346 54.840 -0.134 0.000 0.783 202 L CB -0.280 41.688 42.059 -0.151 0.000 0.919 202 L HN 0.079 nan 8.230 nan 0.000 0.442 203 M N -0.604 118.880 119.600 -0.194 0.000 2.254 203 M HA -0.136 4.341 4.480 -0.006 0.000 0.265 203 M C 2.134 178.305 176.300 -0.215 0.000 1.066 203 M CA 1.257 56.416 55.300 -0.234 0.000 1.123 203 M CB -0.805 31.607 32.600 -0.313 0.000 1.388 203 M HN 0.134 nan 8.290 nan 0.000 0.425 204 E N 0.999 121.049 120.200 -0.250 0.000 2.072 204 E HA -0.186 4.160 4.350 -0.006 0.000 0.191 204 E C 1.838 178.378 176.600 -0.100 0.000 0.985 204 E CA 1.548 57.833 56.400 -0.192 0.000 0.801 204 E CB -0.189 29.412 29.700 -0.167 0.000 0.750 204 E HN 0.542 nan 8.360 nan 0.000 0.452 205 E N -0.476 119.673 120.200 -0.085 0.000 2.118 205 E HA -0.209 4.137 4.350 -0.006 0.000 0.195 205 E C 1.972 178.552 176.600 -0.033 0.000 0.992 205 E CA 1.106 57.475 56.400 -0.051 0.000 0.804 205 E CB -0.174 29.492 29.700 -0.057 0.000 0.741 205 E HN 0.299 nan 8.360 nan 0.000 0.458 206 L N 1.461 122.663 121.223 -0.036 0.000 2.046 206 L HA -0.171 4.166 4.340 -0.006 0.000 0.208 206 L C 2.068 178.937 176.870 -0.002 0.000 1.077 206 L CA 1.834 56.676 54.840 0.003 0.000 0.747 206 L CB -0.255 41.823 42.059 0.031 0.000 0.896 206 L HN 0.011 nan 8.230 nan 0.000 0.432 207 K N -0.834 119.548 120.400 -0.031 0.000 2.148 207 K HA -0.214 4.103 4.320 -0.006 0.000 0.204 207 K C 2.139 178.729 176.600 -0.017 0.000 1.050 207 K CA 1.254 57.525 56.287 -0.027 0.000 0.942 207 K CB -0.136 32.333 32.500 -0.051 0.000 0.724 207 K HN 0.262 nan 8.250 nan 0.000 0.446 208 K N 1.130 121.519 120.400 -0.018 0.000 2.097 208 K HA -0.096 4.221 4.320 -0.006 0.000 0.205 208 K C 1.950 178.552 176.600 0.005 0.000 1.050 208 K CA 0.827 57.108 56.287 -0.009 0.000 0.938 208 K CB 0.135 32.628 32.500 -0.012 0.000 0.718 208 K HN -0.092 nan 8.250 nan 0.000 0.442 209 V N 1.694 121.614 119.914 0.009 0.000 2.343 209 V HA -0.244 3.873 4.120 -0.006 0.000 0.247 209 V C 2.387 178.494 176.094 0.021 0.000 1.051 209 V CA 1.872 64.185 62.300 0.022 0.000 1.036 209 V CB -0.413 31.425 31.823 0.025 0.000 0.654 209 V HN 0.385 nan 8.190 nan 0.000 0.451 210 K N -0.135 120.273 120.400 0.013 0.000 2.097 210 K HA -0.206 4.111 4.320 -0.006 0.000 0.206 210 K C 2.374 178.980 176.600 0.010 0.000 1.049 210 K CA 1.512 57.803 56.287 0.006 0.000 0.933 210 K CB -0.073 32.429 32.500 0.003 0.000 0.717 210 K HN 0.232 nan 8.250 nan 0.000 0.442 211 R N -0.117 120.389 120.500 0.011 0.000 2.115 211 R HA -0.034 4.302 4.340 -0.006 0.000 0.230 211 R C 2.089 178.412 176.300 0.039 0.000 1.111 211 R CA 1.299 57.408 56.100 0.015 0.000 0.976 211 R CB -0.173 30.130 30.300 0.005 0.000 0.870 211 R HN 0.270 nan 8.270 nan 0.000 0.445 212 A N 0.461 123.312 122.820 0.052 0.000 1.930 212 A HA -0.116 4.201 4.320 -0.006 0.000 0.217 212 A C 2.069 179.750 177.584 0.160 0.000 1.175 212 A CA 1.152 53.255 52.037 0.111 0.000 0.627 212 A CB -0.443 18.620 19.000 0.105 0.000 0.815 212 A HN 0.264 nan 8.150 nan 0.000 0.443 213 I N -0.188 120.427 120.570 0.076 0.000 2.179 213 I HA -0.294 3.873 4.170 -0.006 0.000 0.242 213 I C 2.918 179.048 176.117 0.021 0.000 1.088 213 I CA 1.185 62.502 61.300 0.028 0.000 1.357 213 I CB -0.314 37.679 38.000 -0.011 0.000 1.051 213 I HN 0.356 nan 8.210 nan 0.000 0.409 214 A N 0.297 123.133 122.820 0.026 0.000 2.067 214 A HA -0.233 4.084 4.320 -0.006 0.000 0.219 214 A C 2.213 179.825 177.584 0.047 0.000 1.158 214 A CA 1.649 53.697 52.037 0.019 0.000 0.661 214 A CB -0.371 18.636 19.000 0.011 0.000 0.801 214 A HN 0.249 nan 8.150 nan 0.000 0.452 215 K N 0.168 120.629 120.400 0.102 0.000 2.097 215 K HA 0.093 4.410 4.320 -0.006 0.000 0.205 215 K C 1.833 178.561 176.600 0.213 0.000 1.050 215 K CA 1.455 57.839 56.287 0.163 0.000 0.938 215 K CB -0.400 32.221 32.500 0.202 0.000 0.718 215 K HN 0.312 nan 8.250 nan 0.000 0.442 216 A N -0.426 122.474 122.820 0.134 0.000 2.072 216 A HA 0.016 4.333 4.320 -0.006 0.000 0.216 216 A C 0.094 177.625 177.584 -0.089 0.000 1.156 216 A CA 1.076 53.033 52.037 -0.133 0.000 0.701 216 A CB 0.072 18.780 19.000 -0.488 0.000 0.816 216 A HN 0.360 nan 8.150 nan 0.000 0.458 217 D N -2.302 118.074 120.400 -0.041 0.000 2.354 217 D HA 0.260 4.897 4.640 -0.006 0.000 0.230 217 D C -2.603 173.684 176.300 -0.022 0.000 1.361 217 D CA -1.325 52.651 54.000 -0.041 0.000 0.992 217 D CB 1.240 42.001 40.800 -0.066 0.000 1.409 217 D HN -0.167 nan 8.370 nan 0.000 0.573 218 P HA -0.131 nan 4.420 nan 0.000 0.218 218 P C 0.457 177.749 177.300 -0.013 0.000 1.146 218 P CA 1.184 64.282 63.100 -0.005 0.000 0.820 218 P CB 0.357 32.056 31.700 -0.001 0.000 0.778 219 E N -1.275 118.911 120.200 -0.022 0.000 2.465 219 E HA 0.038 4.385 4.350 -0.006 0.000 0.191 219 E C 0.326 176.903 176.600 -0.038 0.000 1.053 219 E CA 0.103 56.487 56.400 -0.026 0.000 0.869 219 E CB 0.138 29.822 29.700 -0.026 0.000 0.977 219 E HN 0.338 nan 8.360 nan 0.000 0.483 220 E N 1.049 121.223 120.200 -0.043 0.000 2.281 220 E HA 0.322 4.669 4.350 -0.006 0.000 0.262 220 E C -2.519 174.052 176.600 -0.049 0.000 0.933 220 E CA -2.283 54.080 56.400 -0.060 0.000 0.809 220 E CB 1.679 31.331 29.700 -0.080 0.000 1.242 220 E HN -0.073 nan 8.360 nan 0.000 0.418 221 P HA 0.273 nan 4.420 nan 0.000 0.290 221 P C 0.156 177.398 177.300 -0.096 0.000 1.276 221 P CA -0.452 62.587 63.100 -0.101 0.000 0.808 221 P CB 1.420 33.050 31.700 -0.116 0.000 0.966 222 K N 0.990 121.320 120.400 -0.116 0.000 2.296 222 K HA 0.055 4.372 4.320 -0.006 0.000 0.200 222 K C 0.477 177.018 176.600 -0.099 0.000 1.048 222 K CA 0.997 57.232 56.287 -0.087 0.000 0.966 222 K CB 0.409 32.861 32.500 -0.080 0.000 0.754 222 K HN 0.553 nan 8.250 nan 0.000 0.466 223 E N 0.579 120.653 120.200 -0.211 0.000 2.248 223 E HA 0.297 4.643 4.350 -0.006 0.000 0.267 223 E C -1.079 175.312 176.600 -0.347 0.000 0.877 223 E CA -0.683 55.526 56.400 -0.318 0.000 0.759 223 E CB 2.715 31.981 29.700 -0.723 0.000 1.182 223 E HN -0.305 nan 8.360 nan 0.000 0.418 224 V N 3.247 123.068 119.914 -0.156 0.000 2.419 224 V HA 0.304 4.420 4.120 -0.006 0.000 0.287 224 V C -1.145 175.066 176.094 0.194 0.000 1.017 224 V CA -0.851 61.431 62.300 -0.031 0.000 0.844 224 V CB 0.988 32.843 31.823 0.052 0.000 1.011 224 V HN 0.519 nan 8.190 nan 0.000 0.429 225 W N 5.056 126.371 121.300 0.025 0.000 2.475 225 W HA 0.653 5.310 4.660 -0.006 0.000 0.317 225 W C -0.336 176.142 176.519 -0.068 0.000 1.046 225 W CA -1.639 55.704 57.345 -0.003 0.000 1.215 225 W CB 1.695 31.180 29.460 0.041 0.000 1.335 225 W HN 0.417 nan 8.180 nan 0.000 0.471 226 L N 3.790 125.073 121.223 0.100 0.000 2.350 226 L HA 0.612 4.949 4.340 -0.006 0.000 0.275 226 L C -0.659 176.145 176.870 -0.110 0.000 1.099 226 L CA -0.330 54.446 54.840 -0.106 0.000 0.808 226 L CB 1.144 43.110 42.059 -0.155 0.000 1.149 226 L HN 0.107 nan 8.230 nan 0.000 0.442 227 V N 6.383 126.197 119.914 -0.168 0.000 2.417 227 V HA 0.481 4.597 4.120 -0.006 0.000 0.291 227 V C -0.082 175.924 176.094 -0.146 0.000 1.024 227 V CA -0.511 61.711 62.300 -0.130 0.000 0.861 227 V CB 1.437 33.197 31.823 -0.105 0.000 0.985 227 V HN 0.631 nan 8.190 nan 0.000 0.436 228 L N 3.448 124.600 121.223 -0.118 0.000 2.386 228 L HA 0.568 4.904 4.340 -0.006 0.000 0.271 228 L C -0.598 176.237 176.870 -0.059 0.000 0.993 228 L CA -0.673 54.111 54.840 -0.093 0.000 0.819 228 L CB 2.259 44.258 42.059 -0.099 0.000 1.294 228 L HN 0.527 nan 8.230 nan 0.000 0.414 229 D N 1.711 122.091 120.400 -0.034 0.000 2.295 229 D HA 0.247 4.884 4.640 -0.006 0.000 0.248 229 D C 0.835 177.135 176.300 0.001 0.000 1.154 229 D CA -0.043 53.949 54.000 -0.013 0.000 0.857 229 D CB 2.163 42.963 40.800 -0.001 0.000 1.117 229 D HN 0.634 nan 8.370 nan 0.000 0.468 230 A N 3.631 126.459 122.820 0.014 0.000 2.032 230 A HA -0.170 4.147 4.320 -0.006 0.000 0.221 230 A C 2.087 179.690 177.584 0.032 0.000 1.165 230 A CA 1.332 53.392 52.037 0.038 0.000 0.645 230 A CB -0.397 18.638 19.000 0.059 0.000 0.807 230 A HN 0.501 nan 8.150 nan 0.000 0.453 231 V N 0.370 120.298 119.914 0.022 0.000 3.217 231 V HA -0.033 4.084 4.120 -0.006 0.000 0.264 231 V C 0.873 176.979 176.094 0.020 0.000 1.135 231 V CA 1.350 63.662 62.300 0.020 0.000 1.142 231 V CB -0.925 30.909 31.823 0.018 0.000 0.754 231 V HN 0.533 nan 8.190 nan 0.000 0.484 232 T N 1.083 115.648 114.554 0.019 0.000 2.928 232 T HA 0.388 4.735 4.350 -0.006 0.000 0.305 232 T C 0.667 175.378 174.700 0.019 0.000 1.035 232 T CA 0.392 62.503 62.100 0.019 0.000 1.145 232 T CB 1.160 70.035 68.868 0.011 0.000 0.963 232 T HN 0.547 nan 8.240 nan 0.000 0.545 233 G N 1.193 110.005 108.800 0.021 0.000 2.666 233 G HA2 0.110 4.067 3.960 -0.006 0.000 0.207 233 G HA3 0.110 4.067 3.960 -0.006 0.000 0.207 233 G C 0.890 175.800 174.900 0.017 0.000 1.481 233 G CA -0.369 44.742 45.100 0.020 0.000 1.071 233 G HN 0.557 nan 8.290 nan 0.000 0.572 234 Q N 0.166 119.976 119.800 0.018 0.000 2.364 234 Q HA -0.094 4.242 4.340 -0.006 0.000 0.209 234 Q C 2.011 178.020 176.000 0.014 0.000 0.977 234 Q CA 0.501 56.313 55.803 0.015 0.000 0.885 234 Q CB -0.465 28.284 28.738 0.018 0.000 0.941 234 Q HN 0.655 nan 8.270 nan 0.000 0.464 235 N N 0.382 119.096 118.700 0.024 0.000 2.453 235 N HA -0.112 4.625 4.740 -0.006 0.000 0.183 235 N C 1.646 177.142 175.510 -0.024 0.000 1.041 235 N CA 0.813 53.881 53.050 0.030 0.000 0.900 235 N CB 0.073 38.605 38.487 0.075 0.000 0.961 235 N HN 0.283 nan 8.380 nan 0.000 0.443 236 G N 1.318 110.106 108.800 -0.020 0.000 2.432 236 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.219 236 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.219 236 G C 1.468 176.332 174.900 -0.060 0.000 1.135 236 G CA 0.363 45.437 45.100 -0.044 0.000 0.767 236 G HN 0.306 nan 8.290 nan 0.000 0.550 237 L N 0.595 121.794 121.223 -0.041 0.000 2.093 237 L HA 0.095 4.432 4.340 -0.006 0.000 0.208 237 L C 2.520 179.363 176.870 -0.044 0.000 1.085 237 L CA 2.348 57.166 54.840 -0.036 0.000 0.755 237 L CB -0.511 41.538 42.059 -0.017 0.000 0.904 237 L HN 0.264 nan 8.230 nan 0.000 0.435 238 E N -0.558 119.605 120.200 -0.061 0.000 2.072 238 E HA -0.226 4.120 4.350 -0.006 0.000 0.191 238 E C 2.153 178.612 176.600 -0.234 0.000 0.985 238 E CA 1.491 57.845 56.400 -0.076 0.000 0.801 238 E CB -0.165 29.540 29.700 0.008 0.000 0.750 238 E HN 0.651 nan 8.360 nan 0.000 0.452 239 Q N -0.186 119.369 119.800 -0.409 0.000 2.030 239 Q HA -0.180 4.157 4.340 -0.006 0.000 0.204 239 Q C 2.284 178.330 176.000 0.076 0.000 0.986 239 Q CA 1.691 57.287 55.803 -0.344 0.000 0.843 239 Q CB -0.363 28.270 28.738 -0.174 0.000 0.904 239 Q HN 0.387 nan 8.270 nan 0.000 0.420 240 A N 1.518 124.349 122.820 0.018 0.000 1.883 240 A HA -0.255 4.061 4.320 -0.006 0.000 0.217 240 A C 1.962 179.610 177.584 0.107 0.000 1.186 240 A CA 1.801 53.870 52.037 0.053 0.000 0.624 240 A CB -0.403 18.575 19.000 -0.036 0.000 0.822 240 A HN 0.217 nan 8.150 nan 0.000 0.444 241 K N -0.465 119.972 120.400 0.062 0.000 2.026 241 K HA -0.136 4.181 4.320 -0.006 0.000 0.208 241 K C 2.057 178.727 176.600 0.116 0.000 1.048 241 K CA 1.456 57.799 56.287 0.094 0.000 0.929 241 K CB -0.133 32.399 32.500 0.054 0.000 0.713 241 K HN 0.201 nan 8.250 nan 0.000 0.439 242 K N 0.421 120.864 120.400 0.072 0.000 2.057 242 K HA -0.080 4.237 4.320 -0.006 0.000 0.206 242 K C 2.070 178.650 176.600 -0.034 0.000 1.050 242 K CA 1.419 57.711 56.287 0.008 0.000 0.935 242 K CB -0.424 32.071 32.500 -0.008 0.000 0.715 242 K HN 0.121 nan 8.250 nan 0.000 0.439 243 F N 0.166 120.148 119.950 0.052 0.000 2.186 243 F HA -0.145 4.378 4.527 -0.006 0.000 0.299 243 F C 2.594 178.447 175.800 0.088 0.000 1.090 243 F CA 1.286 59.319 58.000 0.055 0.000 1.307 243 F CB -0.369 38.658 39.000 0.045 0.000 1.019 243 F HN 0.208 nan 8.300 nan 0.000 0.489 244 H N 0.239 119.411 119.070 0.170 0.000 2.353 244 H HA -0.157 4.396 4.556 -0.006 0.000 0.300 244 H C 2.164 177.526 175.328 0.056 0.000 1.090 244 H CA 2.044 58.151 56.048 0.097 0.000 1.327 244 H CB -0.221 29.580 29.762 0.065 0.000 1.383 244 H HN 0.362 nan 8.280 nan 0.000 0.508 245 E N -0.512 119.702 120.200 0.023 0.000 2.150 245 E HA -0.121 4.226 4.350 -0.006 0.000 0.193 245 E C 2.092 178.648 176.600 -0.073 0.000 0.985 245 E CA 0.801 57.161 56.400 -0.066 0.000 0.814 245 E CB -0.123 29.568 29.700 -0.015 0.000 0.752 245 E HN 0.557 nan 8.360 nan 0.000 0.466 246 A N 0.498 123.289 122.820 -0.049 0.000 1.898 246 A HA -0.038 4.279 4.320 -0.006 0.000 0.214 246 A C 2.011 179.576 177.584 -0.032 0.000 1.183 246 A CA 1.409 53.407 52.037 -0.066 0.000 0.622 246 A CB 0.088 19.020 19.000 -0.113 0.000 0.824 246 A HN 0.316 nan 8.150 nan 0.000 0.444 247 V N -5.002 114.923 119.914 0.019 0.000 3.398 247 V HA 0.572 4.689 4.120 -0.006 0.000 0.298 247 V C 0.822 176.932 176.094 0.026 0.000 1.496 247 V CA 0.134 62.453 62.300 0.031 0.000 1.044 247 V CB -0.710 31.162 31.823 0.081 0.000 0.880 247 V HN 1.609 nan 8.190 nan 0.000 0.443 248 G N 2.159 110.948 108.800 -0.020 0.000 2.460 248 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.259 248 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.259 248 G C -0.410 174.596 174.900 0.177 0.000 0.959 248 G CA 0.244 45.324 45.100 -0.034 0.000 1.330 248 G HN 0.649 nan 8.290 nan 0.000 0.451 249 L N 1.006 122.485 121.223 0.425 0.000 2.461 249 L HA 0.468 4.805 4.340 -0.006 0.000 0.272 249 L C 1.811 178.830 176.870 0.249 0.000 1.197 249 L CA 0.449 55.474 54.840 0.308 0.000 0.836 249 L CB 0.844 43.047 42.059 0.239 0.000 1.105 249 L HN 0.702 nan 8.230 nan 0.000 0.477 250 T N -2.399 112.304 114.554 0.248 0.000 3.040 250 T HA 0.453 4.799 4.350 -0.006 0.000 0.266 250 T C 0.374 175.223 174.700 0.249 0.000 1.005 250 T CA 0.124 62.366 62.100 0.237 0.000 0.906 250 T CB 0.602 69.616 68.868 0.243 0.000 1.082 250 T HN 0.814 nan 8.240 nan 0.000 0.531 251 G N 0.131 109.068 108.800 0.229 0.000 2.489 251 G HA2 0.506 4.462 3.960 -0.006 0.000 0.291 251 G HA3 0.506 4.462 3.960 -0.006 0.000 0.291 251 G C -2.256 172.545 174.900 -0.166 0.000 1.487 251 G CA -0.193 44.845 45.100 -0.102 0.000 0.795 251 G HN 0.569 nan 8.290 nan 0.000 0.513 252 V N 0.492 120.202 119.914 -0.340 0.000 2.841 252 V HA 0.829 4.946 4.120 -0.006 0.000 0.310 252 V C -1.076 174.810 176.094 -0.347 0.000 1.090 252 V CA -0.957 61.177 62.300 -0.277 0.000 0.930 252 V CB 1.765 33.432 31.823 -0.260 0.000 1.014 252 V HN 0.728 nan 8.190 nan 0.000 0.425 253 I N 5.824 126.254 120.570 -0.234 0.000 2.465 253 I HA 0.522 4.689 4.170 -0.006 0.000 0.291 253 I C -0.818 175.204 176.117 -0.158 0.000 1.014 253 I CA -0.959 60.227 61.300 -0.190 0.000 1.093 253 I CB 2.178 40.115 38.000 -0.106 0.000 1.267 253 I HN 0.327 nan 8.210 nan 0.000 0.431 254 V N 4.695 124.519 119.914 -0.150 0.000 2.370 254 V HA 0.400 4.517 4.120 -0.006 0.000 0.283 254 V C 0.435 176.503 176.094 -0.043 0.000 1.023 254 V CA -0.474 61.767 62.300 -0.098 0.000 0.857 254 V CB 1.499 33.262 31.823 -0.101 0.000 0.985 254 V HN 0.883 nan 8.190 nan 0.000 0.443 255 T N 0.977 115.509 114.554 -0.037 0.000 2.923 255 T HA 0.551 4.898 4.350 -0.006 0.000 0.281 255 T C 0.191 174.892 174.700 0.001 0.000 0.995 255 T CA -0.738 61.347 62.100 -0.025 0.000 0.985 255 T CB 1.064 69.905 68.868 -0.044 0.000 1.114 255 T HN 0.662 nan 8.240 nan 0.000 0.548 256 K N -0.264 120.138 120.400 0.003 0.000 3.069 256 K HA -0.139 4.178 4.320 -0.006 0.000 0.267 256 K C 0.766 177.383 176.600 0.029 0.000 1.082 256 K CA 0.492 56.788 56.287 0.014 0.000 0.782 256 K CB -2.037 30.470 32.500 0.012 0.000 1.230 256 K HN 0.566 nan 8.250 nan 0.000 0.488 257 L N 0.892 122.142 121.223 0.044 0.000 2.610 257 L HA -0.093 4.244 4.340 -0.006 0.000 0.232 257 L C 1.826 178.722 176.870 0.043 0.000 1.149 257 L CA 0.794 55.674 54.840 0.066 0.000 0.872 257 L CB -0.223 41.908 42.059 0.119 0.000 0.992 257 L HN 0.332 nan 8.230 nan 0.000 0.447 258 D N -0.727 119.691 120.400 0.031 0.000 2.363 258 D HA -0.026 4.611 4.640 -0.006 0.000 0.220 258 D C 1.134 177.444 176.300 0.016 0.000 0.994 258 D CA 0.346 54.360 54.000 0.022 0.000 0.890 258 D CB -0.060 40.752 40.800 0.020 0.000 0.906 258 D HN 0.178 nan 8.370 nan 0.000 0.530 259 G N 0.580 109.390 108.800 0.017 0.000 2.510 259 G HA2 0.284 4.241 3.960 -0.006 0.000 0.280 259 G HA3 0.284 4.241 3.960 -0.006 0.000 0.280 259 G C 1.068 175.971 174.900 0.006 0.000 1.386 259 G CA 0.348 45.455 45.100 0.012 0.000 1.047 259 G HN 0.155 nan 8.290 nan 0.000 0.527 260 T N -2.560 111.996 114.554 0.003 0.000 3.067 260 T HA 0.387 4.734 4.350 -0.006 0.000 0.261 260 T C 1.189 175.884 174.700 -0.009 0.000 1.110 260 T CA 0.707 62.804 62.100 -0.005 0.000 1.113 260 T CB -0.096 68.769 68.868 -0.005 0.000 0.917 260 T HN 0.787 nan 8.240 nan 0.000 0.499 261 A N 1.732 124.553 122.820 0.001 0.000 2.440 261 A HA 0.454 4.770 4.320 -0.006 0.000 0.251 261 A C 1.242 178.825 177.584 -0.002 0.000 1.089 261 A CA -0.616 51.422 52.037 0.003 0.000 0.779 261 A CB 0.457 19.467 19.000 0.016 0.000 1.022 261 A HN 0.169 nan 8.150 nan 0.000 0.492 262 K N 1.595 121.983 120.400 -0.021 0.000 2.356 262 K HA 0.129 4.446 4.320 -0.006 0.000 0.195 262 K C 1.173 177.781 176.600 0.013 0.000 1.037 262 K CA 0.863 57.106 56.287 -0.074 0.000 1.014 262 K CB 0.010 32.425 32.500 -0.142 0.000 0.815 262 K HN 1.643 nan 8.250 nan 0.000 0.507 263 G N 1.179 110.035 108.800 0.094 0.000 2.198 263 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.257 263 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.257 263 G C 0.946 175.996 174.900 0.251 0.000 1.042 263 G CA 0.373 45.590 45.100 0.195 0.000 0.791 263 G HN 0.399 nan 8.290 nan 0.000 0.502 264 G N -0.727 108.153 108.800 0.132 0.000 2.479 264 G HA2 0.012 3.968 3.960 -0.006 0.000 0.220 264 G HA3 0.012 3.968 3.960 -0.006 0.000 0.220 264 G C 1.694 176.652 174.900 0.096 0.000 1.115 264 G CA 1.609 46.782 45.100 0.121 0.000 0.757 264 G HN 1.234 nan 8.290 nan 0.000 0.560 265 V N 0.520 120.471 119.914 0.063 0.000 3.026 265 V HA -0.009 4.108 4.120 -0.006 0.000 0.265 265 V C 2.650 178.747 176.094 0.006 0.000 1.121 265 V CA 1.052 63.368 62.300 0.026 0.000 1.142 265 V CB -0.221 31.608 31.823 0.009 0.000 0.730 265 V HN 0.450 nan 8.190 nan 0.000 0.503 266 L N -0.794 120.439 121.223 0.017 0.000 2.131 266 L HA -0.173 4.163 4.340 -0.006 0.000 0.210 266 L C 2.258 179.101 176.870 -0.045 0.000 1.092 266 L CA 1.634 56.436 54.840 -0.063 0.000 0.759 266 L CB -0.379 41.593 42.059 -0.145 0.000 0.903 266 L HN 0.319 nan 8.230 nan 0.000 0.435 267 I N 0.047 120.635 120.570 0.029 0.000 2.099 267 I HA -0.226 3.941 4.170 -0.006 0.000 0.239 267 I C -0.291 175.825 176.117 -0.002 0.000 1.066 267 I CA 1.592 62.910 61.300 0.030 0.000 1.324 267 I CB -1.424 36.614 38.000 0.065 0.000 1.037 267 I HN 0.197 nan 8.210 nan 0.000 0.401 268 P HA -0.124 nan 4.420 nan 0.000 0.218 268 P C 1.824 179.106 177.300 -0.030 0.000 1.149 268 P CA 1.471 64.564 63.100 -0.010 0.000 0.817 268 P CB 0.013 31.710 31.700 -0.004 0.000 0.785 269 I N -1.095 119.446 120.570 -0.047 0.000 2.142 269 I HA -0.208 3.959 4.170 -0.006 0.000 0.240 269 I C 2.102 178.161 176.117 -0.097 0.000 1.078 269 I CA 1.459 62.713 61.300 -0.076 0.000 1.343 269 I CB -0.792 37.149 38.000 -0.099 0.000 1.046 269 I HN -0.188 nan 8.210 nan 0.000 0.405 270 V N 0.659 120.509 119.914 -0.106 0.000 2.515 270 V HA -0.222 3.894 4.120 -0.006 0.000 0.250 270 V C 2.557 178.608 176.094 -0.072 0.000 1.058 270 V CA 1.540 63.773 62.300 -0.112 0.000 1.064 270 V CB -0.878 30.870 31.823 -0.125 0.000 0.675 270 V HN 0.404 nan 8.190 nan 0.000 0.461 271 R N 0.638 121.110 120.500 -0.047 0.000 2.090 271 R HA -0.130 4.207 4.340 -0.006 0.000 0.228 271 R C 2.440 178.724 176.300 -0.027 0.000 1.110 271 R CA 2.025 58.108 56.100 -0.028 0.000 0.973 271 R CB -0.320 29.973 30.300 -0.013 0.000 0.869 271 R HN 0.714 nan 8.270 nan 0.000 0.440 272 T N -2.334 112.200 114.554 -0.033 0.000 2.976 272 T HA 0.087 4.433 4.350 -0.006 0.000 0.257 272 T C 1.943 176.623 174.700 -0.034 0.000 1.051 272 T CA 0.368 62.454 62.100 -0.023 0.000 1.141 272 T CB -0.029 68.829 68.868 -0.016 0.000 0.881 272 T HN 0.173 nan 8.240 nan 0.000 0.461 273 L N -0.503 120.674 121.223 -0.077 0.000 2.556 273 L HA 0.373 4.710 4.340 -0.006 0.000 0.226 273 L C 0.497 177.278 176.870 -0.148 0.000 1.089 273 L CA -0.293 54.465 54.840 -0.137 0.000 0.864 273 L CB -0.044 41.860 42.059 -0.259 0.000 1.067 273 L HN 0.030 nan 8.230 nan 0.000 0.477 274 K N 0.570 120.905 120.400 -0.108 0.000 3.071 274 K HA -0.134 4.183 4.320 -0.006 0.000 0.265 274 K C -0.528 176.005 176.600 -0.110 0.000 1.060 274 K CA 0.304 56.540 56.287 -0.085 0.000 0.767 274 K CB -2.410 30.065 32.500 -0.041 0.000 1.241 274 K HN 0.112 nan 8.250 nan 0.000 0.486 275 V N 1.446 121.260 119.914 -0.166 0.000 2.407 275 V HA 0.244 4.361 4.120 -0.006 0.000 0.278 275 V C -1.800 174.188 176.094 -0.177 0.000 1.037 275 V CA -1.638 60.562 62.300 -0.167 0.000 0.900 275 V CB 1.534 33.224 31.823 -0.221 0.000 0.983 275 V HN 0.026 nan 8.190 nan 0.000 0.459 276 P HA 0.316 nan 4.420 nan 0.000 0.275 276 P C -0.492 176.601 177.300 -0.345 0.000 1.228 276 P CA -0.243 62.730 63.100 -0.212 0.000 0.786 276 P CB 0.586 32.199 31.700 -0.145 0.000 0.927 277 I N 3.384 123.659 120.570 -0.492 0.000 2.352 277 I HA 0.110 4.276 4.170 -0.006 0.000 0.290 277 I C 1.463 177.226 176.117 -0.590 0.000 1.036 277 I CA -0.320 60.545 61.300 -0.726 0.000 1.336 277 I CB 0.914 38.025 38.000 -1.481 0.000 1.407 277 I HN 0.280 nan 8.210 nan 0.000 0.497 278 K N 5.293 125.329 120.400 -0.608 0.000 2.099 278 K HA 0.247 4.563 4.320 -0.006 0.000 0.203 278 K C -0.020 176.062 176.600 -0.863 0.000 1.047 278 K CA 1.204 57.035 56.287 -0.760 0.000 0.963 278 K CB 0.202 32.065 32.500 -1.062 0.000 0.759 278 K HN 0.339 nan 8.250 nan 0.000 0.451 279 F N -0.717 119.017 119.950 -0.360 0.000 2.664 279 F HA 0.320 4.843 4.527 -0.007 0.000 0.317 279 F C -0.602 175.095 175.800 -0.171 0.000 1.108 279 F CA -1.507 56.349 58.000 -0.240 0.000 0.957 279 F CB 1.525 40.335 39.000 -0.316 0.000 1.365 279 F HN -0.291 nan 8.300 nan 0.000 0.475 280 V N -0.488 119.511 119.914 0.143 0.000 2.656 280 V HA 0.969 5.086 4.120 -0.006 0.000 0.307 280 V C -0.378 175.738 176.094 0.037 0.000 1.051 280 V CA -0.790 61.558 62.300 0.080 0.000 0.893 280 V CB 1.167 33.080 31.823 0.151 0.000 0.999 280 V HN 0.970 nan 8.190 nan 0.000 0.426 281 G N 1.814 110.615 108.800 0.001 0.000 2.332 281 G HA2 0.569 4.526 3.960 -0.006 0.000 0.310 281 G HA3 0.569 4.526 3.960 -0.006 0.000 0.310 281 G C 0.021 174.921 174.900 0.000 0.000 1.123 281 G CA -0.006 45.076 45.100 -0.031 0.000 0.873 281 G HN 1.971 nan 8.290 nan 0.000 0.460 282 V N 0.300 120.212 119.914 -0.003 0.000 2.841 282 V HA 0.794 4.910 4.120 -0.006 0.000 0.363 282 V C 0.461 176.560 176.094 0.008 0.000 1.330 282 V CA 0.160 62.468 62.300 0.013 0.000 1.207 282 V CB -0.194 31.645 31.823 0.026 0.000 1.318 282 V HN 1.520 nan 8.190 nan 0.000 0.603 283 G N 0.460 109.260 108.800 -0.000 0.000 2.324 283 G HA2 0.348 4.305 3.960 -0.006 0.000 0.293 283 G HA3 0.348 4.305 3.960 -0.006 0.000 0.293 283 G C -0.683 174.222 174.900 0.009 0.000 1.297 283 G CA -0.042 45.065 45.100 0.011 0.000 0.853 283 G HN 0.149 nan 8.290 nan 0.000 0.535 284 E N -0.700 119.524 120.200 0.041 0.000 2.548 284 E HA 0.315 4.662 4.350 -0.006 0.000 0.206 284 E C 1.027 177.712 176.600 0.143 0.000 1.005 284 E CA 0.120 56.567 56.400 0.080 0.000 0.951 284 E CB 1.346 31.110 29.700 0.107 0.000 1.035 284 E HN 0.635 nan 8.360 nan 0.000 0.470 285 G N 1.580 110.436 108.800 0.093 0.000 2.462 285 G HA2 0.230 4.186 3.960 -0.006 0.000 0.319 285 G HA3 0.230 4.186 3.960 -0.006 0.000 0.319 285 G C -2.070 172.854 174.900 0.040 0.000 1.171 285 G CA -1.355 43.827 45.100 0.137 0.000 0.920 285 G HN -0.201 nan 8.290 nan 0.000 0.499 286 P HA -0.055 nan 4.420 nan 0.000 0.219 286 P C 0.794 178.069 177.300 -0.041 0.000 1.146 286 P CA 1.054 64.135 63.100 -0.031 0.000 0.808 286 P CB 0.349 32.127 31.700 0.130 0.000 0.779 287 D N -1.527 118.875 120.400 0.003 0.000 2.349 287 D HA -0.009 4.628 4.640 -0.006 0.000 0.214 287 D C 0.016 176.312 176.300 -0.007 0.000 1.063 287 D CA 0.452 54.455 54.000 0.005 0.000 0.847 287 D CB -0.181 40.635 40.800 0.026 0.000 0.933 287 D HN 0.169 nan 8.370 nan 0.000 0.513 288 D N 1.420 121.805 120.400 -0.026 0.000 2.982 288 D HA 0.110 4.747 4.640 -0.006 0.000 0.238 288 D C -0.096 176.171 176.300 -0.054 0.000 1.168 288 D CA 0.099 54.085 54.000 -0.025 0.000 0.947 288 D CB -0.019 40.772 40.800 -0.016 0.000 1.147 288 D HN 0.119 nan 8.370 nan 0.000 0.450 289 L N 0.603 121.793 121.223 -0.056 0.000 2.431 289 L HA 0.332 4.669 4.340 -0.006 0.000 0.266 289 L C -1.305 175.560 176.870 -0.009 0.000 0.978 289 L CA -0.418 54.364 54.840 -0.097 0.000 0.822 289 L CB 2.122 44.022 42.059 -0.266 0.000 1.310 289 L HN -0.119 nan 8.230 nan 0.000 0.409 290 Q N 4.805 124.640 119.800 0.059 0.000 2.359 290 Q HA 0.533 4.870 4.340 -0.006 0.000 0.274 290 Q C -2.588 173.538 176.000 0.211 0.000 1.074 290 Q CA -2.022 53.858 55.803 0.129 0.000 0.810 290 Q CB 2.214 31.003 28.738 0.084 0.000 1.342 290 Q HN 0.387 nan 8.270 nan 0.000 0.427 291 P HA -0.049 nan 4.420 nan 0.000 0.269 291 P C -0.988 176.286 177.300 -0.043 0.000 1.209 291 P CA -0.033 63.027 63.100 -0.067 0.000 0.776 291 P CB 0.346 32.011 31.700 -0.058 0.000 0.876 292 F N 2.896 122.676 119.950 -0.284 0.000 2.538 292 F HA 0.076 4.599 4.527 -0.006 0.000 0.371 292 F C 0.577 176.289 175.800 -0.146 0.000 1.087 292 F CA 0.299 58.170 58.000 -0.214 0.000 1.250 292 F CB 0.311 39.129 39.000 -0.304 0.000 1.110 292 F HN 0.191 nan 8.300 nan 0.000 0.570 293 D N 8.851 128.773 120.400 -0.798 0.000 2.454 293 D HA 0.272 4.909 4.640 -0.006 0.000 0.247 293 D C -2.080 173.686 176.300 -0.890 0.000 1.129 293 D CA -2.216 51.407 54.000 -0.629 0.000 0.877 293 D CB 1.863 42.495 40.800 -0.281 0.000 1.082 293 D HN 0.220 nan 8.370 nan 0.000 0.537 294 P HA -0.174 nan 4.420 nan 0.000 0.215 294 P C 1.005 178.201 177.300 -0.174 0.000 1.163 294 P CA 1.229 64.025 63.100 -0.506 0.000 0.894 294 P CB 0.600 32.183 31.700 -0.196 0.000 0.791 295 E N -0.576 119.537 120.200 -0.146 0.000 2.021 295 E HA -0.199 4.147 4.350 -0.006 0.000 0.200 295 E C 2.179 178.747 176.600 -0.053 0.000 1.015 295 E CA 1.844 58.202 56.400 -0.071 0.000 0.824 295 E CB -1.300 28.360 29.700 -0.067 0.000 0.762 295 E HN 0.094 nan 8.360 nan 0.000 0.454 296 A N -0.011 122.764 122.820 -0.076 0.000 1.908 296 A HA -0.214 4.103 4.320 -0.006 0.000 0.218 296 A C 2.215 179.797 177.584 -0.004 0.000 1.181 296 A CA 1.655 53.665 52.037 -0.045 0.000 0.627 296 A CB -0.974 17.997 19.000 -0.050 0.000 0.818 296 A HN 0.391 nan 8.150 nan 0.000 0.445 297 F N 0.599 120.461 119.950 -0.148 0.000 2.102 297 F HA -0.172 4.352 4.527 -0.005 0.000 0.298 297 F C 2.198 177.992 175.800 -0.009 0.000 1.105 297 F CA 2.101 60.071 58.000 -0.049 0.000 1.239 297 F CB -0.137 38.869 39.000 0.011 0.000 0.991 297 F HN 0.036 nan 8.300 nan 0.000 0.474 298 V N 0.352 120.296 119.914 0.050 0.000 2.427 298 V HA -0.222 3.895 4.120 -0.006 0.000 0.248 298 V C 2.371 178.404 176.094 -0.101 0.000 1.051 298 V CA 1.910 64.190 62.300 -0.034 0.000 1.048 298 V CB -0.625 31.233 31.823 0.058 0.000 0.666 298 V HN 0.310 nan 8.190 nan 0.000 0.456 299 E N 0.404 120.558 120.200 -0.076 0.000 2.077 299 E HA -0.181 4.165 4.350 -0.006 0.000 0.193 299 E C 2.371 178.909 176.600 -0.102 0.000 0.989 299 E CA 1.537 57.894 56.400 -0.072 0.000 0.800 299 E CB -0.330 29.340 29.700 -0.051 0.000 0.746 299 E HN 0.573 nan 8.360 nan 0.000 0.452 300 A N 1.297 124.032 122.820 -0.142 0.000 1.898 300 A HA -0.109 4.208 4.320 -0.006 0.000 0.216 300 A C 2.305 179.765 177.584 -0.207 0.000 1.181 300 A CA 0.982 52.925 52.037 -0.158 0.000 0.620 300 A CB -0.698 18.205 19.000 -0.161 0.000 0.819 300 A HN 0.268 nan 8.150 nan 0.000 0.442 301 L N -0.585 120.442 121.223 -0.327 0.000 2.042 301 L HA -0.084 4.253 4.340 -0.006 0.000 0.210 301 L C 1.655 178.429 176.870 -0.161 0.000 1.076 301 L CA 1.393 56.049 54.840 -0.307 0.000 0.749 301 L CB -0.136 41.676 42.059 -0.412 0.000 0.893 301 L HN 0.380 nan 8.230 nan 0.000 0.432 302 L N -0.020 121.128 121.223 -0.125 0.000 2.645 302 L HA 0.122 4.459 4.340 -0.006 0.000 0.234 302 L C 0.171 177.002 176.870 -0.065 0.000 1.165 302 L CA -0.233 54.561 54.840 -0.076 0.000 0.944 302 L CB -0.454 41.571 42.059 -0.057 0.000 1.149 302 L HN 0.309 nan 8.230 nan 0.000 0.446 303 E N 0.000 120.153 120.200 -0.078 0.000 2.725 303 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 303 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 303 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440