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 3ibs_1_B DATA FIRST_RESID 5 DATA SEQUENCE GVEVIIALDI SNSXLAQDVQ PSRLEKAKRL ISRLVDELDN DKVGXIVFAG DATA SEQUENCE DAFTQLPITS DYISAKXFLE SISPSLISKQ GTAIGEAINL ATRSFTPQEG DATA SEQUENCE VGRAIIVITD GENHEGGAVE AAKAAAEKGI QVSVLGVGXP EGAPIPVEGT DATA SEQUENCE NDYRRDREGN VIVTRLNEGX CQEIAKDGKG IYVRVDNSNS AQKAISQEIS DATA SEQUENCE KXAKS 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.921 174.900 0.035 0.000 0.946 5 G CA 0.000 45.121 45.100 0.035 0.000 0.502 6 V N -1.219 118.723 119.914 0.047 0.000 3.166 6 V HA 0.936 5.056 4.120 -0.000 0.000 0.317 6 V C -0.360 175.787 176.094 0.087 0.000 1.136 6 V CA -1.262 61.067 62.300 0.049 0.000 1.035 6 V CB 2.064 33.908 31.823 0.035 0.000 1.110 6 V HN 0.748 nan 8.190 nan 0.000 0.450 7 E N 0.453 120.724 120.200 0.119 0.000 2.199 7 E HA 0.683 5.033 4.350 -0.000 0.000 0.265 7 E C -1.633 175.142 176.600 0.292 0.000 0.882 7 E CA -0.687 55.844 56.400 0.219 0.000 0.759 7 E CB 2.422 32.330 29.700 0.347 0.000 1.148 7 E HN 0.584 nan 8.360 nan 0.000 0.412 8 V N 4.672 124.710 119.914 0.207 0.000 2.444 8 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 8 V C -0.327 175.818 176.094 0.084 0.000 1.022 8 V CA -0.626 61.776 62.300 0.169 0.000 0.850 8 V CB 1.383 33.252 31.823 0.075 0.000 0.992 8 V HN 0.634 nan 8.190 nan 0.000 0.426 9 I N 5.673 126.280 120.570 0.061 0.000 2.355 9 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 9 I C -0.620 175.487 176.117 -0.018 0.000 0.999 9 I CA -0.611 60.634 61.300 -0.093 0.000 1.163 9 I CB 1.685 39.460 38.000 -0.375 0.000 1.316 9 I HN 0.365 nan 8.210 nan 0.000 0.454 10 I N 5.376 125.935 120.570 -0.019 0.000 2.395 10 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 10 I C 0.656 176.785 176.117 0.019 0.000 1.023 10 I CA -0.360 60.945 61.300 0.007 0.000 1.350 10 I CB 1.085 39.084 38.000 -0.002 0.000 1.409 10 I HN 0.544 nan 8.210 nan 0.000 0.507 11 A N 7.578 130.440 122.820 0.071 0.000 2.328 11 A HA 0.588 4.908 4.320 -0.000 0.000 0.318 11 A C -0.774 176.967 177.584 0.261 0.000 1.347 11 A CA -0.495 51.640 52.037 0.165 0.000 0.842 11 A CB 0.504 19.584 19.000 0.133 0.000 1.148 11 A HN 0.582 nan 8.150 nan 0.000 0.499 12 L N 2.506 123.796 121.223 0.111 0.000 2.272 12 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 12 L C -0.286 176.294 176.870 -0.482 0.000 1.032 12 L CA -0.304 54.486 54.840 -0.082 0.000 0.810 12 L CB 1.314 43.314 42.059 -0.099 0.000 1.205 12 L HN 0.623 nan 8.230 nan 0.000 0.422 13 D N 5.125 125.082 120.400 -0.739 0.000 2.401 13 D HA 0.062 4.702 4.640 -0.000 0.000 0.254 13 D C 0.635 176.597 176.300 -0.564 0.000 1.192 13 D CA 0.191 53.479 54.000 -1.186 0.000 0.885 13 D CB 0.604 41.012 40.800 -0.652 0.000 1.147 13 D HN 0.624 nan 8.370 nan 0.000 0.478 14 I N 0.872 121.141 120.570 -0.501 0.000 3.856 14 I HA 0.201 4.371 4.170 -0.000 0.000 0.330 14 I C 0.457 176.470 176.117 -0.174 0.000 1.546 14 I CA -0.764 60.383 61.300 -0.256 0.000 1.132 14 I CB 0.113 37.998 38.000 -0.193 0.000 1.157 14 I HN 0.127 nan 8.210 nan 0.000 0.440 15 S N 0.451 116.039 115.700 -0.187 0.000 2.580 15 S HA 0.176 4.646 4.470 -0.000 0.000 0.266 15 S C 0.958 175.526 174.600 -0.055 0.000 1.354 15 S CA -0.190 57.960 58.200 -0.084 0.000 1.008 15 S CB 0.572 63.742 63.200 -0.050 0.000 0.898 15 S HN 0.410 nan 8.310 nan 0.000 0.555 16 N N 1.426 120.113 118.700 -0.022 0.000 2.205 16 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 16 N C 1.066 176.572 175.510 -0.006 0.000 1.015 16 N CA 1.174 54.217 53.050 -0.011 0.000 0.862 16 N CB -1.084 37.405 38.487 0.004 0.000 0.986 16 N HN 0.848 nan 8.380 nan 0.000 0.429 20 A N 0.634 123.467 122.820 0.022 0.000 2.520 20 A HA 0.224 4.544 4.320 -0.000 0.000 0.235 20 A C 0.625 178.227 177.584 0.031 0.000 1.065 20 A CA 0.718 52.779 52.037 0.039 0.000 0.764 20 A CB 0.188 19.209 19.000 0.035 0.000 1.002 20 A HN 0.443 nan 8.150 nan 0.000 0.502 21 Q N 0.333 120.158 119.800 0.042 0.000 2.206 21 Q HA 0.069 4.409 4.340 -0.000 0.000 0.265 21 Q C -0.370 175.646 176.000 0.027 0.000 0.866 21 Q CA -0.022 55.801 55.803 0.032 0.000 1.073 21 Q CB 0.422 29.184 28.738 0.039 0.000 1.165 21 Q HN 0.903 nan 8.270 nan 0.000 0.465 22 D N -0.934 119.480 120.400 0.023 0.000 2.349 22 D HA -0.015 4.625 4.640 -0.000 0.000 0.224 22 D C 0.413 176.720 176.300 0.013 0.000 1.029 22 D CA 0.248 54.259 54.000 0.018 0.000 0.879 22 D CB 0.341 41.151 40.800 0.017 0.000 0.906 22 D HN -0.043 nan 8.370 nan 0.000 0.528 23 V N 0.505 120.426 119.914 0.010 0.000 2.876 23 V HA 0.287 4.407 4.120 -0.000 0.000 0.312 23 V C -0.437 175.659 176.094 0.004 0.000 1.085 23 V CA -1.078 61.224 62.300 0.005 0.000 0.945 23 V CB 2.238 34.062 31.823 0.001 0.000 1.017 23 V HN -0.109 nan 8.190 nan 0.000 0.428 24 Q N 3.829 123.630 119.800 0.001 0.000 2.235 24 Q HA 0.409 4.749 4.340 -0.000 0.000 0.250 24 Q C -1.879 174.119 176.000 -0.003 0.000 0.909 24 Q CA -2.392 53.411 55.803 0.001 0.000 0.910 24 Q CB 1.365 30.104 28.738 0.001 0.000 1.223 24 Q HN 0.424 nan 8.270 nan 0.000 0.432 25 P HA -0.030 nan 4.420 nan 0.000 0.227 25 P C -0.150 177.150 177.300 0.000 0.000 1.161 25 P CA 0.719 63.818 63.100 -0.001 0.000 0.788 25 P CB 0.598 32.296 31.700 -0.004 0.000 0.822 26 S N -2.616 113.082 115.700 -0.003 0.000 2.625 26 S HA 0.431 4.901 4.470 -0.000 0.000 0.271 26 S C 0.862 175.458 174.600 -0.007 0.000 1.161 26 S CA -0.929 57.269 58.200 -0.002 0.000 0.820 26 S CB 1.621 64.817 63.200 -0.006 0.000 1.137 26 S HN -0.233 nan 8.310 nan 0.000 0.470 27 R N -0.539 119.957 120.500 -0.007 0.000 2.080 27 R HA -0.082 4.258 4.340 -0.000 0.000 0.236 27 R C 2.084 178.370 176.300 -0.023 0.000 1.137 27 R CA 1.732 57.825 56.100 -0.012 0.000 0.943 27 R CB -0.840 29.454 30.300 -0.009 0.000 0.846 27 R HN 0.564 nan 8.270 nan 0.000 0.431 28 L N 1.513 122.717 121.223 -0.031 0.000 2.017 28 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 28 L C 1.970 178.821 176.870 -0.033 0.000 1.073 28 L CA 1.893 56.708 54.840 -0.042 0.000 0.745 28 L CB -0.388 41.642 42.059 -0.049 0.000 0.894 28 L HN 0.087 nan 8.230 nan 0.000 0.432 29 E N -0.296 119.889 120.200 -0.024 0.000 2.152 29 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 29 E C 2.133 178.723 176.600 -0.018 0.000 0.983 29 E CA 0.879 57.267 56.400 -0.020 0.000 0.818 29 E CB -0.134 29.557 29.700 -0.015 0.000 0.758 29 E HN 0.379 nan 8.360 nan 0.000 0.467 30 K N 1.506 121.895 120.400 -0.017 0.000 2.057 30 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 30 K C 1.920 178.507 176.600 -0.021 0.000 1.049 30 K CA 1.498 57.775 56.287 -0.017 0.000 0.931 30 K CB -0.469 32.023 32.500 -0.015 0.000 0.714 30 K HN 0.039 nan 8.250 nan 0.000 0.440 31 A N 0.778 123.584 122.820 -0.025 0.000 1.933 31 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 31 A C 1.953 179.521 177.584 -0.026 0.000 1.175 31 A CA 1.906 53.926 52.037 -0.028 0.000 0.628 31 A CB -0.445 18.534 19.000 -0.035 0.000 0.814 31 A HN 0.401 nan 8.150 nan 0.000 0.444 32 K N -0.889 119.496 120.400 -0.025 0.000 2.097 32 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 32 K C 2.325 178.916 176.600 -0.016 0.000 1.050 32 K CA 1.296 57.571 56.287 -0.019 0.000 0.938 32 K CB -0.136 32.354 32.500 -0.017 0.000 0.718 32 K HN 0.435 nan 8.250 nan 0.000 0.442 33 R N 1.258 121.749 120.500 -0.016 0.000 2.083 33 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 33 R C 2.322 178.610 176.300 -0.020 0.000 1.137 33 R CA 1.274 57.364 56.100 -0.016 0.000 0.951 33 R CB -0.329 29.962 30.300 -0.015 0.000 0.851 33 R HN 0.194 nan 8.270 nan 0.000 0.434 34 L N 0.513 121.722 121.223 -0.023 0.000 2.046 34 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 34 L C 2.090 178.941 176.870 -0.031 0.000 1.077 34 L CA 1.472 56.295 54.840 -0.028 0.000 0.747 34 L CB -0.174 41.867 42.059 -0.030 0.000 0.896 34 L HN 0.292 nan 8.230 nan 0.000 0.432 35 I N -0.899 119.654 120.570 -0.028 0.000 2.179 35 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 35 I C 2.778 178.873 176.117 -0.038 0.000 1.088 35 I CA 1.456 62.737 61.300 -0.031 0.000 1.357 35 I CB -0.443 37.544 38.000 -0.022 0.000 1.051 35 I HN 0.300 nan 8.210 nan 0.000 0.409 36 S N 0.636 116.319 115.700 -0.028 0.000 2.359 36 S HA -0.215 4.255 4.470 -0.000 0.000 0.224 36 S C 2.218 176.792 174.600 -0.043 0.000 1.035 36 S CA 1.577 59.761 58.200 -0.027 0.000 1.018 36 S CB -0.178 63.015 63.200 -0.012 0.000 0.876 36 S HN 0.304 nan 8.310 nan 0.000 0.448 37 R N 0.256 120.733 120.500 -0.038 0.000 2.092 37 R HA 0.049 4.389 4.340 -0.000 0.000 0.231 37 R C 2.462 178.726 176.300 -0.060 0.000 1.119 37 R CA 1.350 57.424 56.100 -0.042 0.000 0.970 37 R CB -0.490 29.791 30.300 -0.032 0.000 0.864 37 R HN 0.466 nan 8.270 nan 0.000 0.440 38 L N 0.603 121.788 121.223 -0.062 0.000 2.012 38 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 38 L C 2.036 178.833 176.870 -0.123 0.000 1.073 38 L CA 1.366 56.161 54.840 -0.075 0.000 0.748 38 L CB -0.214 41.808 42.059 -0.061 0.000 0.891 38 L HN 0.002 nan 8.230 nan 0.000 0.431 39 V N 0.290 120.116 119.914 -0.147 0.000 2.332 39 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 39 V C 2.118 178.022 176.094 -0.318 0.000 1.055 39 V CA 2.094 64.231 62.300 -0.271 0.000 1.038 39 V CB -0.759 30.935 31.823 -0.215 0.000 0.651 39 V HN 0.531 nan 8.190 nan 0.000 0.450 40 D N -0.275 120.025 120.400 -0.168 0.000 2.221 40 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 40 D C 2.111 178.351 176.300 -0.101 0.000 0.982 40 D CA 0.904 54.838 54.000 -0.110 0.000 0.857 40 D CB -0.119 40.649 40.800 -0.054 0.000 0.934 40 D HN 0.442 nan 8.370 nan 0.000 0.475 41 E N -0.064 120.072 120.200 -0.108 0.000 2.478 41 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 41 E C 0.803 177.352 176.600 -0.084 0.000 1.045 41 E CA -0.110 56.245 56.400 -0.074 0.000 0.868 41 E CB 0.356 30.022 29.700 -0.057 0.000 0.885 41 E HN 0.358 nan 8.360 nan 0.000 0.505 42 L N 1.622 122.745 121.223 -0.167 0.000 2.439 42 L HA 0.024 4.363 4.340 -0.000 0.000 0.269 42 L C 1.086 177.946 176.870 -0.017 0.000 1.179 42 L CA 0.063 54.813 54.840 -0.150 0.000 0.828 42 L CB 0.437 42.290 42.059 -0.343 0.000 1.106 42 L HN -0.100 nan 8.230 nan 0.000 0.467 43 D N 0.587 121.027 120.400 0.067 0.000 2.929 43 D HA 0.002 4.642 4.640 -0.000 0.000 0.246 43 D C 0.447 176.865 176.300 0.197 0.000 1.237 43 D CA 0.091 54.160 54.000 0.115 0.000 1.171 43 D CB 0.102 40.940 40.800 0.064 0.000 0.933 43 D HN 0.390 nan 8.370 nan 0.000 0.216 44 N N 1.788 120.563 118.700 0.125 0.000 2.802 44 N HA 0.056 4.796 4.740 -0.000 0.000 0.288 44 N C -1.061 174.517 175.510 0.114 0.000 1.268 44 N CA 0.102 53.212 53.050 0.099 0.000 1.035 44 N CB -0.048 38.467 38.487 0.048 0.000 1.353 44 N HN 0.208 nan 8.380 nan 0.000 0.522 45 D N -0.061 120.466 120.400 0.212 0.000 2.494 45 D HA 0.381 5.021 4.640 -0.000 0.000 0.259 45 D C 0.010 176.445 176.300 0.226 0.000 1.109 45 D CA -0.208 53.901 54.000 0.181 0.000 1.040 45 D CB 1.614 42.499 40.800 0.141 0.000 1.175 45 D HN -0.008 nan 8.370 nan 0.000 0.584 46 K N 0.030 120.532 120.400 0.171 0.000 2.375 46 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 46 K C -1.332 175.352 176.600 0.140 0.000 0.942 46 K CA -0.910 55.472 56.287 0.159 0.000 0.806 46 K CB 2.975 35.531 32.500 0.093 0.000 1.227 46 K HN 0.096 nan 8.250 nan 0.000 0.430 47 V N 1.108 121.096 119.914 0.123 0.000 2.789 47 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 47 V C -0.721 175.372 176.094 -0.003 0.000 1.073 47 V CA -0.194 62.139 62.300 0.054 0.000 0.921 47 V CB 1.848 33.694 31.823 0.037 0.000 1.009 47 V HN 0.922 nan 8.190 nan 0.000 0.426 51 V N 2.523 122.270 119.914 -0.277 0.000 2.667 51 V HA 0.888 5.008 4.120 -0.000 0.000 0.308 51 V C -0.910 175.107 176.094 -0.129 0.000 1.048 51 V CA -0.574 61.556 62.300 -0.284 0.000 0.928 51 V CB 1.710 33.264 31.823 -0.449 0.000 1.004 51 V HN 0.663 nan 8.190 nan 0.000 0.444 52 F N 1.373 121.229 119.950 -0.156 0.000 2.619 52 F HA 1.022 5.549 4.527 -0.000 0.000 0.308 52 F C -0.139 175.644 175.800 -0.029 0.000 1.097 52 F CA -0.088 57.867 58.000 -0.075 0.000 0.953 52 F CB 1.182 40.155 39.000 -0.045 0.000 1.287 52 F HN 0.894 nan 8.300 nan 0.000 0.446 53 A N 2.244 125.166 122.820 0.169 0.000 2.144 53 A HA 0.645 4.965 4.320 -0.000 0.000 0.191 53 A C 1.509 179.229 177.584 0.226 0.000 1.705 53 A CA 0.277 52.392 52.037 0.130 0.000 1.653 53 A CB -0.700 18.320 19.000 0.033 0.000 1.624 53 A HN 1.273 nan 8.150 nan 0.000 0.691 54 G N -0.404 108.485 108.800 0.147 0.000 2.464 54 G HA2 0.254 4.214 3.960 -0.000 0.000 0.217 54 G HA3 0.254 4.214 3.960 -0.000 0.000 0.217 54 G C 0.044 175.024 174.900 0.132 0.000 1.138 54 G CA 1.180 46.358 45.100 0.129 0.000 0.793 54 G HN 0.474 nan 8.290 nan 0.000 0.539 55 D N -0.870 119.621 120.400 0.152 0.000 2.450 55 D HA 0.670 5.310 4.640 -0.000 0.000 0.238 55 D C -0.406 176.015 176.300 0.202 0.000 1.020 55 D CA -0.271 53.822 54.000 0.155 0.000 1.010 55 D CB 1.993 42.888 40.800 0.158 0.000 1.342 55 D HN 0.133 nan 8.370 nan 0.000 0.530 56 A N 0.342 123.270 122.820 0.180 0.000 2.365 56 A HA 0.785 5.105 4.320 -0.000 0.000 0.318 56 A C -1.232 176.486 177.584 0.224 0.000 1.091 56 A CA -0.708 51.434 52.037 0.175 0.000 0.763 56 A CB 0.783 19.844 19.000 0.102 0.000 1.248 56 A HN 0.507 nan 8.150 nan 0.000 0.442 57 F N -0.593 119.411 119.950 0.089 0.000 2.645 57 F HA 0.692 5.219 4.527 -0.000 0.000 0.310 57 F C -0.347 175.487 175.800 0.057 0.000 1.102 57 F CA -0.685 57.351 58.000 0.059 0.000 0.952 57 F CB 1.269 40.299 39.000 0.050 0.000 1.326 57 F HN 0.338 nan 8.300 nan 0.000 0.456 58 T N 2.540 117.297 114.554 0.339 0.000 2.751 58 T HA 0.099 4.449 4.350 -0.000 0.000 0.290 58 T C 0.686 175.580 174.700 0.323 0.000 0.919 58 T CA 0.176 62.394 62.100 0.196 0.000 1.136 58 T CB 1.115 70.072 68.868 0.149 0.000 0.875 58 T HN 0.791 nan 8.240 nan 0.000 0.532 59 Q N 3.764 123.618 119.800 0.089 0.000 2.165 59 Q HA 0.190 4.530 4.340 -0.000 0.000 0.197 59 Q C 0.157 176.337 176.000 0.300 0.000 0.952 59 Q CA 0.834 56.760 55.803 0.205 0.000 0.848 59 Q CB 0.161 28.893 28.738 -0.009 0.000 0.931 59 Q HN 0.540 nan 8.270 nan 0.000 0.470 60 L N 1.707 123.007 121.223 0.128 0.000 2.406 60 L HA 0.607 4.947 4.340 -0.000 0.000 0.270 60 L C -2.719 174.114 176.870 -0.061 0.000 0.982 60 L CA -2.237 52.596 54.840 -0.012 0.000 0.843 60 L CB 1.865 43.881 42.059 -0.072 0.000 1.225 60 L HN -0.038 nan 8.230 nan 0.000 0.412 61 P HA 0.188 nan 4.420 nan 0.000 0.272 61 P C -0.388 176.856 177.300 -0.094 0.000 1.223 61 P CA -0.260 62.800 63.100 -0.066 0.000 0.784 61 P CB 0.545 32.218 31.700 -0.046 0.000 0.923 62 I N 1.875 122.396 120.570 -0.083 0.000 2.742 62 I HA 0.096 4.266 4.170 -0.000 0.000 0.287 62 I C 0.199 176.286 176.117 -0.049 0.000 1.186 62 I CA 1.801 63.060 61.300 -0.069 0.000 1.417 62 I CB -0.336 37.622 38.000 -0.069 0.000 1.377 62 I HN 0.243 nan 8.210 nan 0.000 0.556 63 T N 3.658 118.192 114.554 -0.034 0.000 2.889 63 T HA 0.355 4.705 4.350 -0.000 0.000 0.315 63 T C 0.486 175.181 174.700 -0.009 0.000 1.291 63 T CA -0.048 62.026 62.100 -0.045 0.000 1.028 63 T CB 1.253 70.061 68.868 -0.099 0.000 1.235 63 T HN 0.624 nan 8.240 nan 0.000 0.491 64 S N 1.311 116.962 115.700 -0.082 0.000 2.556 64 S HA 0.170 4.639 4.470 -0.000 0.000 0.216 64 S C 0.370 174.705 174.600 -0.443 0.000 0.970 64 S CA -0.151 57.916 58.200 -0.222 0.000 0.912 64 S CB -0.017 63.058 63.200 -0.209 0.000 0.790 64 S HN 0.669 nan 8.310 nan 0.000 0.504 65 D N 1.296 121.566 120.400 -0.217 0.000 2.435 65 D HA 0.136 4.776 4.640 -0.000 0.000 0.230 65 D C 0.105 176.380 176.300 -0.041 0.000 1.215 65 D CA -0.616 53.276 54.000 -0.180 0.000 0.947 65 D CB -0.060 40.672 40.800 -0.112 0.000 1.048 65 D HN 0.186 nan 8.370 nan 0.000 0.512 66 Y N 2.627 122.912 120.300 -0.024 0.000 2.373 66 Y HA 0.001 4.551 4.550 0.000 0.000 0.293 66 Y C 2.081 177.980 175.900 -0.001 0.000 1.129 66 Y CA 0.092 58.183 58.100 -0.015 0.000 1.226 66 Y CB -0.559 37.897 38.460 -0.007 0.000 1.000 66 Y HN 0.420 nan 8.280 nan 0.000 0.549 67 I N -0.893 119.757 120.570 0.134 0.000 2.179 67 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 67 I C 2.263 178.439 176.117 0.099 0.000 1.088 67 I CA 1.597 62.955 61.300 0.096 0.000 1.357 67 I CB -0.495 37.541 38.000 0.060 0.000 1.051 67 I HN 0.046 nan 8.210 nan 0.000 0.409 68 S N 0.714 116.459 115.700 0.075 0.000 2.383 68 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 68 S C 2.290 176.955 174.600 0.108 0.000 1.026 68 S CA 1.137 59.397 58.200 0.101 0.000 0.981 68 S CB -0.357 62.841 63.200 -0.003 0.000 0.818 68 S HN 0.526 nan 8.310 nan 0.000 0.472 69 A N 1.719 124.560 122.820 0.035 0.000 1.917 69 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 69 A C 1.350 179.008 177.584 0.122 0.000 1.182 69 A CA 1.333 53.397 52.037 0.045 0.000 0.633 69 A CB -0.399 18.646 19.000 0.074 0.000 0.819 69 A HN 0.437 nan 8.150 nan 0.000 0.448 73 L N 1.464 122.804 121.223 0.194 0.000 2.017 73 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 73 L C 2.305 179.202 176.870 0.045 0.000 1.073 73 L CA 2.309 57.204 54.840 0.091 0.000 0.745 73 L CB -0.737 41.361 42.059 0.064 0.000 0.894 73 L HN 0.168 nan 8.230 nan 0.000 0.432 74 E N -0.032 120.193 120.200 0.042 0.000 2.130 74 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 74 E C 2.019 178.616 176.600 -0.005 0.000 0.998 74 E CA 1.556 57.964 56.400 0.015 0.000 0.806 74 E CB -0.199 29.512 29.700 0.017 0.000 0.738 74 E HN 0.740 nan 8.360 nan 0.000 0.459 75 S N -0.335 115.354 115.700 -0.019 0.000 2.603 75 S HA 0.118 4.588 4.470 -0.000 0.000 0.220 75 S C 1.103 175.687 174.600 -0.026 0.000 0.967 75 S CA -0.351 57.824 58.200 -0.042 0.000 0.920 75 S CB -0.367 62.775 63.200 -0.097 0.000 0.773 75 S HN 0.124 nan 8.310 nan 0.000 0.529 76 I N 3.341 123.902 120.570 -0.014 0.000 2.496 76 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 76 I C 0.509 176.612 176.117 -0.024 0.000 1.080 76 I CA -0.037 61.252 61.300 -0.017 0.000 1.404 76 I CB 0.876 38.859 38.000 -0.029 0.000 1.403 76 I HN 0.432 nan 8.210 nan 0.000 0.539 77 S N 5.626 121.314 115.700 -0.019 0.000 2.625 77 S HA 0.486 4.956 4.470 -0.000 0.000 0.271 77 S C -2.444 172.144 174.600 -0.021 0.000 1.161 77 S CA -1.202 56.984 58.200 -0.023 0.000 0.820 77 S CB 1.994 65.184 63.200 -0.016 0.000 1.137 77 S HN 0.252 nan 8.310 nan 0.000 0.470 78 P HA -0.059 nan 4.420 nan 0.000 0.221 78 P C 1.458 178.761 177.300 0.006 0.000 1.145 78 P CA 1.572 64.658 63.100 -0.023 0.000 0.795 78 P CB -0.150 31.535 31.700 -0.026 0.000 0.775 79 S N -1.015 114.691 115.700 0.010 0.000 2.500 79 S HA -0.086 4.384 4.470 -0.000 0.000 0.239 79 S C 1.779 176.410 174.600 0.052 0.000 0.989 79 S CA 0.739 58.952 58.200 0.023 0.000 0.951 79 S CB -1.496 61.710 63.200 0.010 0.000 0.759 79 S HN 0.136 nan 8.310 nan 0.000 0.523 80 L N 0.180 121.452 121.223 0.081 0.000 2.191 80 L HA 0.158 4.498 4.340 -0.000 0.000 0.212 80 L C 0.508 177.520 176.870 0.237 0.000 1.103 80 L CA 0.986 55.934 54.840 0.180 0.000 0.769 80 L CB -0.361 41.849 42.059 0.253 0.000 0.908 80 L HN 0.349 nan 8.230 nan 0.000 0.438 81 I N -1.292 119.371 120.570 0.155 0.000 2.478 81 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 81 I C 0.965 177.131 176.117 0.082 0.000 1.042 81 I CA -0.187 61.204 61.300 0.151 0.000 1.067 81 I CB 2.041 40.136 38.000 0.158 0.000 1.233 81 I HN -0.101 nan 8.210 nan 0.000 0.431 82 S N 4.131 119.874 115.700 0.070 0.000 2.406 82 S HA -0.000 4.470 4.470 -0.000 0.000 0.224 82 S C 0.997 175.625 174.600 0.047 0.000 1.030 82 S CA 0.265 58.492 58.200 0.046 0.000 0.958 82 S CB 0.008 63.228 63.200 0.033 0.000 0.811 82 S HN 0.617 nan 8.310 nan 0.000 0.489 83 K N 1.981 122.416 120.400 0.058 0.000 2.416 83 K HA 0.090 4.410 4.320 -0.000 0.000 0.283 83 K C -0.359 176.279 176.600 0.063 0.000 1.037 83 K CA -0.092 56.230 56.287 0.057 0.000 0.995 83 K CB 0.337 32.875 32.500 0.064 0.000 0.938 83 K HN 0.227 nan 8.250 nan 0.000 0.475 84 Q N 1.537 121.368 119.800 0.053 0.000 2.204 84 Q HA 0.615 4.955 4.340 -0.000 0.000 0.254 84 Q C 0.146 176.186 176.000 0.067 0.000 0.981 84 Q CA -0.291 55.544 55.803 0.054 0.000 0.897 84 Q CB 1.946 30.707 28.738 0.039 0.000 1.273 84 Q HN 0.982 nan 8.270 nan 0.000 0.464 85 G N -0.497 108.350 108.800 0.078 0.000 2.346 85 G HA2 0.012 3.972 3.960 -0.000 0.000 0.294 85 G HA3 0.012 3.972 3.960 -0.000 0.000 0.294 85 G C -1.314 173.678 174.900 0.155 0.000 1.294 85 G CA -0.610 44.550 45.100 0.100 0.000 0.962 85 G HN 0.413 nan 8.290 nan 0.000 0.508 86 T N 0.754 115.430 114.554 0.203 0.000 3.418 86 T HA 0.591 4.941 4.350 -0.000 0.000 0.315 86 T C 0.355 175.254 174.700 0.332 0.000 1.447 86 T CA 0.571 62.864 62.100 0.320 0.000 1.641 86 T CB 0.909 69.943 68.868 0.276 0.000 0.904 86 T HN 1.702 nan 8.240 nan 0.000 0.640 87 A N 2.231 125.222 122.820 0.284 0.000 3.063 87 A HA 0.435 4.755 4.320 -0.000 0.000 0.263 87 A C 1.456 178.863 177.584 -0.294 0.000 1.736 87 A CA -0.319 51.770 52.037 0.087 0.000 1.408 87 A CB -1.041 18.015 19.000 0.093 0.000 1.108 87 A HN 0.834 nan 8.150 nan 0.000 0.621 88 I N 0.459 120.795 120.570 -0.390 0.000 2.252 88 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 88 I C 2.691 178.533 176.117 -0.458 0.000 1.102 88 I CA 1.442 62.296 61.300 -0.744 0.000 1.385 88 I CB -0.283 37.351 38.000 -0.609 0.000 1.064 88 I HN 0.550 nan 8.210 nan 0.000 0.414 89 G N 0.590 109.260 108.800 -0.218 0.000 2.446 89 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.217 89 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.217 89 G C 1.512 176.354 174.900 -0.097 0.000 1.168 89 G CA 0.752 45.799 45.100 -0.088 0.000 0.771 89 G HN 0.423 nan 8.290 nan 0.000 0.551 90 E N 0.572 120.718 120.200 -0.090 0.000 2.077 90 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 90 E C 2.939 179.476 176.600 -0.105 0.000 0.989 90 E CA 0.779 57.140 56.400 -0.065 0.000 0.800 90 E CB -0.202 29.486 29.700 -0.020 0.000 0.746 90 E HN 0.430 nan 8.360 nan 0.000 0.452 91 A N 1.286 123.963 122.820 -0.238 0.000 1.877 91 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 91 A C 2.194 179.687 177.584 -0.152 0.000 1.186 91 A CA 1.071 52.967 52.037 -0.236 0.000 0.620 91 A CB -0.575 18.084 19.000 -0.568 0.000 0.822 91 A HN 0.121 nan 8.150 nan 0.000 0.443 92 I N 0.149 120.616 120.570 -0.172 0.000 2.179 92 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 92 I C 2.127 178.230 176.117 -0.025 0.000 1.088 92 I CA 1.300 62.552 61.300 -0.080 0.000 1.357 92 I CB -0.536 37.416 38.000 -0.081 0.000 1.051 92 I HN 0.297 nan 8.210 nan 0.000 0.409 93 N N 0.846 119.528 118.700 -0.030 0.000 2.104 93 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 93 N C 1.789 177.304 175.510 0.009 0.000 1.024 93 N CA 1.239 54.289 53.050 0.001 0.000 0.853 93 N CB -0.556 37.930 38.487 -0.001 0.000 1.008 93 N HN 0.214 nan 8.380 nan 0.000 0.424 94 L N 1.099 122.317 121.223 -0.009 0.000 2.017 94 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 94 L C 2.094 178.949 176.870 -0.025 0.000 1.073 94 L CA 1.597 56.435 54.840 -0.004 0.000 0.745 94 L CB -1.082 40.979 42.059 0.003 0.000 0.894 94 L HN 0.141 nan 8.230 nan 0.000 0.432 95 A N -1.017 121.777 122.820 -0.044 0.000 1.908 95 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 95 A C 2.382 179.935 177.584 -0.051 0.000 1.181 95 A CA 2.650 54.618 52.037 -0.113 0.000 0.627 95 A CB -1.450 17.506 19.000 -0.073 0.000 0.818 95 A HN 0.651 nan 8.150 nan 0.000 0.445 96 T N -1.965 112.671 114.554 0.137 0.000 2.788 96 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 96 T C 1.826 176.678 174.700 0.253 0.000 1.044 96 T CA 1.353 63.635 62.100 0.304 0.000 1.139 96 T CB -0.437 68.531 68.868 0.168 0.000 0.867 96 T HN 0.529 nan 8.240 nan 0.000 0.454 97 R N 1.014 121.579 120.500 0.107 0.000 2.316 97 R HA 0.169 4.509 4.340 -0.000 0.000 0.202 97 R C 1.919 178.243 176.300 0.040 0.000 1.029 97 R CA 0.873 57.018 56.100 0.075 0.000 1.018 97 R CB -0.103 30.222 30.300 0.041 0.000 0.888 97 R HN 0.384 nan 8.270 nan 0.000 0.471 98 S N -0.130 115.542 115.700 -0.046 0.000 2.556 98 S HA 0.159 4.629 4.470 -0.000 0.000 0.216 98 S C -0.001 174.477 174.600 -0.203 0.000 0.970 98 S CA -0.139 57.973 58.200 -0.147 0.000 0.912 98 S CB 0.145 63.208 63.200 -0.228 0.000 0.790 98 S HN 0.033 nan 8.310 nan 0.000 0.504 99 F N 2.790 122.745 119.950 0.009 0.000 2.375 99 F HA 0.302 4.829 4.527 0.000 0.000 0.313 99 F C 1.561 177.365 175.800 0.007 0.000 1.176 99 F CA -0.693 57.311 58.000 0.007 0.000 1.142 99 F CB 0.194 39.198 39.000 0.006 0.000 1.275 99 F HN -0.077 nan 8.300 nan 0.000 0.544 100 T N -0.936 113.748 114.554 0.217 0.000 2.828 100 T HA 0.222 4.572 4.350 -0.000 0.000 0.290 100 T C -1.626 173.133 174.700 0.098 0.000 1.019 100 T CA -1.368 60.801 62.100 0.114 0.000 1.031 100 T CB 1.067 69.985 68.868 0.084 0.000 1.001 100 T HN 0.427 nan 8.240 nan 0.000 0.531 101 P HA 0.030 nan 4.420 nan 0.000 0.237 101 P C 0.416 177.735 177.300 0.032 0.000 1.178 101 P CA 0.253 63.379 63.100 0.044 0.000 0.766 101 P CB 0.089 31.808 31.700 0.032 0.000 0.876 102 Q N 0.915 120.735 119.800 0.034 0.000 2.337 102 Q HA 0.022 4.362 4.340 -0.000 0.000 0.270 102 Q C -0.019 175.986 176.000 0.008 0.000 1.002 102 Q CA 0.152 55.967 55.803 0.020 0.000 0.888 102 Q CB 0.515 29.267 28.738 0.023 0.000 1.222 102 Q HN 0.057 nan 8.270 nan 0.000 0.400 103 E N 1.234 121.435 120.200 0.000 0.000 2.283 103 E HA 0.320 4.670 4.350 -0.000 0.000 0.267 103 E C 0.428 177.020 176.600 -0.013 0.000 1.045 103 E CA 0.481 56.874 56.400 -0.011 0.000 0.884 103 E CB 1.505 31.199 29.700 -0.010 0.000 1.106 103 E HN 0.919 nan 8.360 nan 0.000 0.408 104 G N 0.351 109.138 108.800 -0.022 0.000 2.176 104 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 104 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 104 G C 0.060 174.946 174.900 -0.023 0.000 0.979 104 G CA 0.287 45.374 45.100 -0.021 0.000 0.641 104 G HN 0.298 nan 8.290 nan 0.000 0.530 105 V N 0.820 120.715 119.914 -0.031 0.000 2.532 105 V HA 0.749 4.869 4.120 -0.000 0.000 0.295 105 V C 1.233 177.291 176.094 -0.059 0.000 1.041 105 V CA -0.192 62.091 62.300 -0.029 0.000 0.926 105 V CB 1.640 33.457 31.823 -0.011 0.000 0.992 105 V HN 0.736 nan 8.190 nan 0.000 0.457 106 G N 3.725 112.498 108.800 -0.045 0.000 2.406 106 G HA2 0.502 4.462 3.960 -0.000 0.000 0.251 106 G HA3 0.502 4.462 3.960 -0.000 0.000 0.251 106 G C -0.266 174.582 174.900 -0.087 0.000 1.271 106 G CA -0.400 44.663 45.100 -0.061 0.000 0.859 106 G HN 0.680 nan 8.290 nan 0.000 0.540 107 R N 0.878 121.280 120.500 -0.163 0.000 2.538 107 R HA 0.592 4.932 4.340 -0.000 0.000 0.292 107 R C -0.741 175.461 176.300 -0.162 0.000 1.008 107 R CA -0.598 55.332 56.100 -0.283 0.000 0.896 107 R CB 2.354 32.154 30.300 -0.833 0.000 1.187 107 R HN 0.652 nan 8.270 nan 0.000 0.440 108 A N 4.242 127.089 122.820 0.044 0.000 2.355 108 A HA 0.652 4.972 4.320 -0.000 0.000 0.317 108 A C -0.552 177.190 177.584 0.263 0.000 1.094 108 A CA -0.709 51.391 52.037 0.104 0.000 0.764 108 A CB 0.892 19.936 19.000 0.073 0.000 1.230 108 A HN 0.677 nan 8.150 nan 0.000 0.448 109 I N 2.682 123.376 120.570 0.206 0.000 2.354 109 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 109 I C -0.754 175.419 176.117 0.093 0.000 0.989 109 I CA -0.222 61.184 61.300 0.177 0.000 1.188 109 I CB 1.513 39.612 38.000 0.166 0.000 1.342 109 I HN 0.487 nan 8.210 nan 0.000 0.457 110 I N 7.144 127.757 120.570 0.072 0.000 2.359 110 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 110 I C -0.397 175.757 176.117 0.061 0.000 1.018 110 I CA -0.731 60.601 61.300 0.053 0.000 1.173 110 I CB 1.407 39.429 38.000 0.035 0.000 1.326 110 I HN 0.200 nan 8.210 nan 0.000 0.462 111 V N 7.472 127.429 119.914 0.070 0.000 2.461 111 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 111 V C 0.206 176.367 176.094 0.112 0.000 1.047 111 V CA -0.252 62.114 62.300 0.109 0.000 0.955 111 V CB 1.238 33.109 31.823 0.080 0.000 0.988 111 V HN 0.478 nan 8.190 nan 0.000 0.471 112 I N 4.492 125.139 120.570 0.128 0.000 2.411 112 I HA 0.589 4.759 4.170 -0.000 0.000 0.284 112 I C -0.127 176.031 176.117 0.069 0.000 1.012 112 I CA 0.107 61.450 61.300 0.071 0.000 1.119 112 I CB 1.848 39.861 38.000 0.021 0.000 1.261 112 I HN 0.738 nan 8.210 nan 0.000 0.448 113 T N 2.064 116.668 114.554 0.083 0.000 2.802 113 T HA 0.185 4.535 4.350 -0.000 0.000 0.311 113 T C -0.462 174.285 174.700 0.078 0.000 1.405 113 T CA -0.502 61.649 62.100 0.086 0.000 1.016 113 T CB 1.556 70.557 68.868 0.221 0.000 1.352 113 T HN 0.699 nan 8.240 nan 0.000 0.498 114 D N 0.109 120.546 120.400 0.062 0.000 2.339 114 D HA 0.272 4.912 4.640 -0.000 0.000 0.217 114 D C 1.509 177.857 176.300 0.079 0.000 1.050 114 D CA 0.795 54.835 54.000 0.066 0.000 0.856 114 D CB -0.376 40.450 40.800 0.044 0.000 0.922 114 D HN 1.140 nan 8.370 nan 0.000 0.518 115 G N 0.411 109.269 108.800 0.098 0.000 2.168 115 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 115 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 115 G C -0.050 174.906 174.900 0.094 0.000 0.997 115 G CA 0.434 45.587 45.100 0.088 0.000 0.708 115 G HN 0.612 nan 8.290 nan 0.000 0.520 116 E N 0.254 120.513 120.200 0.098 0.000 2.249 116 E HA 0.433 4.783 4.350 -0.000 0.000 0.280 116 E C 0.828 177.491 176.600 0.104 0.000 1.016 116 E CA -0.486 55.965 56.400 0.084 0.000 0.830 116 E CB 0.168 29.905 29.700 0.062 0.000 1.081 116 E HN 0.159 nan 8.360 nan 0.000 0.395 117 N N 2.609 121.360 118.700 0.086 0.000 2.735 117 N HA -0.247 4.493 4.740 -0.000 0.000 0.248 117 N C -1.071 174.501 175.510 0.103 0.000 1.083 117 N CA 0.845 53.939 53.050 0.074 0.000 0.703 117 N CB -1.749 36.772 38.487 0.056 0.000 1.005 117 N HN 0.594 nan 8.380 nan 0.000 0.550 118 H N 1.039 120.132 119.070 0.038 0.000 2.878 118 H HA 0.073 4.629 4.556 -0.000 0.000 0.290 118 H C 1.019 176.357 175.328 0.016 0.000 1.065 118 H CA 0.303 56.371 56.048 0.033 0.000 1.477 118 H CB 0.709 30.488 29.762 0.028 0.000 1.484 118 H HN 0.268 nan 8.280 nan 0.000 0.504 119 E N 3.268 123.197 120.200 -0.452 0.000 2.051 119 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 119 E C 0.597 176.919 176.600 -0.464 0.000 0.991 119 E CA 0.961 57.147 56.400 -0.356 0.000 0.799 119 E CB 0.192 29.765 29.700 -0.212 0.000 0.748 119 E HN 0.887 nan 8.360 nan 0.000 0.449 120 G N -2.522 105.771 108.800 -0.845 0.000 2.351 120 G HA2 0.362 4.322 3.960 -0.000 0.000 0.296 120 G HA3 0.362 4.322 3.960 -0.000 0.000 0.296 120 G C 0.112 174.936 174.900 -0.126 0.000 1.685 120 G CA -0.243 44.636 45.100 -0.368 0.000 0.936 120 G HN 0.254 nan 8.290 nan 0.000 0.714 121 G N -0.730 108.155 108.800 0.141 0.000 2.480 121 G HA2 0.224 4.184 3.960 -0.000 0.000 0.193 121 G HA3 0.224 4.184 3.960 -0.000 0.000 0.193 121 G C 1.611 176.605 174.900 0.157 0.000 1.004 121 G CA 1.498 46.683 45.100 0.142 0.000 0.696 121 G HN 2.189 nan 8.290 nan 0.000 0.478 122 A N 0.627 123.586 122.820 0.231 0.000 1.902 122 A HA 0.276 4.596 4.320 -0.000 0.000 0.217 122 A C 2.577 180.139 177.584 -0.038 0.000 1.181 122 A CA 2.812 54.789 52.037 -0.100 0.000 0.623 122 A CB -0.648 18.036 19.000 -0.527 0.000 0.818 122 A HN 1.061 nan 8.150 nan 0.000 0.443 123 V N 0.136 120.063 119.914 0.022 0.000 2.295 123 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 123 V C 2.566 178.665 176.094 0.008 0.000 1.049 123 V CA 2.392 64.697 62.300 0.010 0.000 1.024 123 V CB -0.759 31.079 31.823 0.025 0.000 0.648 123 V HN 0.792 nan 8.190 nan 0.000 0.447 124 E N 0.299 120.511 120.200 0.020 0.000 2.051 124 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 124 E C 2.262 178.865 176.600 0.006 0.000 0.991 124 E CA 1.337 57.745 56.400 0.013 0.000 0.799 124 E CB -0.241 29.470 29.700 0.017 0.000 0.748 124 E HN 0.533 nan 8.360 nan 0.000 0.449 125 A N 1.427 124.249 122.820 0.003 0.000 1.892 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 125 A C 2.433 180.012 177.584 -0.009 0.000 1.188 125 A CA 2.226 54.259 52.037 -0.007 0.000 0.631 125 A CB -0.933 18.052 19.000 -0.025 0.000 0.822 125 A HN 0.444 nan 8.150 nan 0.000 0.447 126 A N -0.662 122.148 122.820 -0.017 0.000 1.933 126 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 126 A C 2.173 179.755 177.584 -0.004 0.000 1.175 126 A CA 1.949 53.979 52.037 -0.012 0.000 0.628 126 A CB -0.412 18.577 19.000 -0.018 0.000 0.814 126 A HN 0.407 nan 8.150 nan 0.000 0.444 127 K N 0.270 120.668 120.400 -0.003 0.000 2.026 127 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 127 K C 2.148 178.748 176.600 -0.001 0.000 1.048 127 K CA 1.596 57.882 56.287 -0.002 0.000 0.929 127 K CB -0.575 31.925 32.500 0.000 0.000 0.713 127 K HN 0.349 nan 8.250 nan 0.000 0.439 128 A N 0.917 123.738 122.820 0.002 0.000 1.933 128 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 128 A C 2.356 179.943 177.584 0.004 0.000 1.175 128 A CA 2.090 54.129 52.037 0.004 0.000 0.628 128 A CB -0.593 18.412 19.000 0.008 0.000 0.814 128 A HN 0.459 nan 8.150 nan 0.000 0.444 129 A N -0.085 122.740 122.820 0.008 0.000 1.873 129 A HA 0.203 4.523 4.320 -0.000 0.000 0.215 129 A C 2.531 180.107 177.584 -0.013 0.000 1.186 129 A CA 1.963 54.007 52.037 0.011 0.000 0.616 129 A CB -1.133 17.885 19.000 0.030 0.000 0.823 129 A HN 1.100 nan 8.150 nan 0.000 0.442 130 A N 0.709 123.522 122.820 -0.012 0.000 1.948 130 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 130 A C 1.952 179.521 177.584 -0.025 0.000 1.177 130 A CA 2.168 54.193 52.037 -0.020 0.000 0.636 130 A CB -0.695 18.298 19.000 -0.012 0.000 0.815 130 A HN 0.813 nan 8.150 nan 0.000 0.449 131 E N -0.103 120.086 120.200 -0.018 0.000 2.268 131 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 131 E C 1.100 177.685 176.600 -0.025 0.000 0.995 131 E CA 1.267 57.657 56.400 -0.018 0.000 0.836 131 E CB -0.067 29.627 29.700 -0.010 0.000 0.763 131 E HN 0.409 nan 8.360 nan 0.000 0.491 132 K N 0.360 120.741 120.400 -0.032 0.000 2.469 132 K HA 0.158 4.478 4.320 -0.000 0.000 0.201 132 K C 0.754 177.308 176.600 -0.078 0.000 1.028 132 K CA 0.530 56.791 56.287 -0.043 0.000 1.170 132 K CB 0.588 33.068 32.500 -0.033 0.000 0.874 132 K HN 0.341 nan 8.250 nan 0.000 0.507 133 G N 1.963 110.719 108.800 -0.075 0.000 2.176 133 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 133 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 133 G C -0.027 174.785 174.900 -0.146 0.000 1.024 133 G CA -0.024 45.019 45.100 -0.095 0.000 0.755 133 G HN 0.347 nan 8.290 nan 0.000 0.507 134 I N -0.207 120.281 120.570 -0.138 0.000 2.474 134 I HA 0.376 4.546 4.170 -0.000 0.000 0.294 134 I C 0.327 176.397 176.117 -0.078 0.000 1.005 134 I CA -0.719 60.477 61.300 -0.174 0.000 1.113 134 I CB 1.842 39.733 38.000 -0.182 0.000 1.289 134 I HN 0.053 nan 8.210 nan 0.000 0.436 135 Q N 4.857 124.622 119.800 -0.058 0.000 2.314 135 Q HA 0.462 4.802 4.340 -0.000 0.000 0.259 135 Q C -1.151 174.858 176.000 0.015 0.000 0.951 135 Q CA -0.689 55.104 55.803 -0.017 0.000 0.909 135 Q CB 2.542 31.271 28.738 -0.015 0.000 1.236 135 Q HN 0.414 nan 8.270 nan 0.000 0.444 136 V N 2.538 122.464 119.914 0.020 0.000 2.333 136 V HA 0.285 4.405 4.120 -0.000 0.000 0.274 136 V C -0.081 176.035 176.094 0.036 0.000 1.028 136 V CA -0.355 61.966 62.300 0.034 0.000 0.851 136 V CB 1.167 33.004 31.823 0.024 0.000 1.000 136 V HN 0.689 nan 8.190 nan 0.000 0.456 137 S N 3.515 119.241 115.700 0.044 0.000 2.638 137 S HA 0.801 5.271 4.470 -0.000 0.000 0.298 137 S C -0.398 174.241 174.600 0.066 0.000 1.111 137 S CA -0.607 57.624 58.200 0.051 0.000 1.027 137 S CB 2.110 65.330 63.200 0.034 0.000 1.064 137 S HN 0.468 nan 8.310 nan 0.000 0.525 138 V N 2.641 122.616 119.914 0.101 0.000 2.577 138 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 138 V C -0.995 175.158 176.094 0.099 0.000 1.042 138 V CA -0.627 61.757 62.300 0.139 0.000 0.872 138 V CB 1.489 33.437 31.823 0.209 0.000 0.998 138 V HN 0.682 nan 8.190 nan 0.000 0.423 139 L N 4.326 125.576 121.223 0.045 0.000 2.276 139 L HA 0.657 4.997 4.340 -0.000 0.000 0.286 139 L C 0.798 177.685 176.870 0.029 0.000 1.024 139 L CA -0.382 54.428 54.840 -0.050 0.000 0.826 139 L CB 1.458 43.488 42.059 -0.048 0.000 1.211 139 L HN 0.786 nan 8.230 nan 0.000 0.422 140 G N 3.283 112.105 108.800 0.038 0.000 2.333 140 G HA2 0.488 4.448 3.960 -0.000 0.000 0.290 140 G HA3 0.488 4.448 3.960 -0.000 0.000 0.290 140 G C -0.383 174.563 174.900 0.076 0.000 1.150 140 G CA -0.218 44.998 45.100 0.192 0.000 0.895 140 G HN 0.316 nan 8.290 nan 0.000 0.444 141 V N 2.258 122.209 119.914 0.063 0.000 2.417 141 V HA 0.945 5.065 4.120 -0.000 0.000 0.291 141 V C 0.756 176.872 176.094 0.036 0.000 1.024 141 V CA 0.479 62.797 62.300 0.030 0.000 0.861 141 V CB 0.479 32.308 31.823 0.009 0.000 0.985 141 V HN 1.574 nan 8.190 nan 0.000 0.436 145 E N 1.056 121.264 120.200 0.013 0.000 2.268 145 E HA 0.381 4.731 4.350 -0.000 0.000 0.195 145 E C 0.956 177.558 176.600 0.004 0.000 0.995 145 E CA 1.375 57.779 56.400 0.007 0.000 0.836 145 E CB -0.304 29.398 29.700 0.005 0.000 0.763 145 E HN 0.506 nan 8.360 nan 0.000 0.491 146 G N -0.481 108.323 108.800 0.007 0.000 2.788 146 G HA2 0.227 4.187 3.960 -0.000 0.000 0.686 146 G HA3 0.227 4.187 3.960 -0.000 0.000 0.686 146 G C -0.729 174.171 174.900 -0.001 0.000 1.147 146 G CA -0.662 44.441 45.100 0.004 0.000 0.755 146 G HN 0.527 nan 8.290 nan 0.000 0.634 147 A N 3.518 126.339 122.820 0.002 0.000 2.572 147 A HA 1.010 5.330 4.320 -0.000 0.000 0.295 147 A C -2.624 174.961 177.584 0.003 0.000 1.072 147 A CA -0.844 51.193 52.037 -0.000 0.000 0.691 147 A CB 2.494 21.504 19.000 0.017 0.000 1.291 147 A HN 0.923 nan 8.150 nan 0.000 0.404 148 P HA 0.577 nan 4.420 nan 0.000 0.279 148 P C -0.866 176.530 177.300 0.159 0.000 1.276 148 P CA -0.317 62.790 63.100 0.013 0.000 0.801 148 P CB 0.714 32.284 31.700 -0.217 0.000 1.127 149 I N 1.236 121.959 120.570 0.255 0.000 2.382 149 I HA 0.297 4.467 4.170 -0.000 0.000 0.285 149 I C -2.180 174.059 176.117 0.204 0.000 1.007 149 I CA -2.781 58.636 61.300 0.195 0.000 1.142 149 I CB 1.725 39.784 38.000 0.099 0.000 1.289 149 I HN 0.123 nan 8.210 nan 0.000 0.453 150 P HA 0.127 nan 4.420 nan 0.000 0.275 150 P C -0.542 176.625 177.300 -0.221 0.000 1.228 150 P CA -0.200 62.708 63.100 -0.321 0.000 0.786 150 P CB 1.493 33.056 31.700 -0.228 0.000 0.927 151 V N 3.760 123.494 119.914 -0.299 0.000 2.370 151 V HA 0.078 4.198 4.120 -0.000 0.000 0.279 151 V C 1.823 177.829 176.094 -0.146 0.000 1.029 151 V CA -0.182 62.021 62.300 -0.162 0.000 0.870 151 V CB 0.921 32.669 31.823 -0.125 0.000 0.984 151 V HN 0.602 nan 8.190 nan 0.000 0.451 152 E N 4.142 124.284 120.200 -0.095 0.000 2.049 152 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 152 E C 2.077 178.636 176.600 -0.069 0.000 1.007 152 E CA 1.997 58.352 56.400 -0.076 0.000 0.809 152 E CB -0.082 29.587 29.700 -0.052 0.000 0.749 152 E HN 0.918 nan 8.360 nan 0.000 0.450 153 G N 0.370 109.135 108.800 -0.058 0.000 2.448 153 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 153 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 153 G C 1.128 175.998 174.900 -0.051 0.000 1.135 153 G CA 1.274 46.346 45.100 -0.046 0.000 0.784 153 G HN 0.409 nan 8.290 nan 0.000 0.543 154 T N -2.541 111.972 114.554 -0.069 0.000 2.876 154 T HA 0.384 4.734 4.350 -0.000 0.000 0.277 154 T C 0.334 174.979 174.700 -0.092 0.000 0.997 154 T CA -0.693 61.367 62.100 -0.066 0.000 0.966 154 T CB 1.308 70.140 68.868 -0.060 0.000 1.312 154 T HN -0.012 nan 8.240 nan 0.000 0.598 155 N N 0.325 118.979 118.700 -0.076 0.000 2.328 155 N HA 0.289 5.029 4.740 -0.000 0.000 0.247 155 N C -1.016 174.439 175.510 -0.091 0.000 1.165 155 N CA -0.310 52.690 53.050 -0.084 0.000 0.873 155 N CB 0.413 38.884 38.487 -0.026 0.000 1.125 155 N HN 0.515 nan 8.380 nan 0.000 0.513 156 D N -0.595 119.719 120.400 -0.142 0.000 2.506 156 D HA 0.339 4.979 4.640 -0.000 0.000 0.254 156 D C -1.004 175.117 176.300 -0.299 0.000 1.089 156 D CA -0.389 53.570 54.000 -0.067 0.000 1.050 156 D CB 1.062 41.861 40.800 -0.002 0.000 1.221 156 D HN -0.088 nan 8.370 nan 0.000 0.589 157 Y N -0.244 120.056 120.300 0.000 0.000 2.562 157 Y HA 0.434 4.984 4.550 0.000 0.000 0.343 157 Y C 0.788 176.688 175.900 0.001 0.000 1.025 157 Y CA -1.053 57.047 58.100 0.000 0.000 1.082 157 Y CB 1.274 39.734 38.460 0.000 0.000 1.264 157 Y HN -0.015 nan 8.280 nan 0.000 0.478 158 R N 2.040 122.622 120.500 0.137 0.000 2.570 158 R HA 0.206 4.546 4.340 -0.000 0.000 0.277 158 R C -0.637 175.713 176.300 0.083 0.000 1.039 158 R CA 0.151 56.298 56.100 0.079 0.000 1.065 158 R CB 0.331 30.668 30.300 0.060 0.000 0.964 158 R HN 0.691 nan 8.270 nan 0.000 0.428 159 R N 1.123 121.656 120.500 0.055 0.000 2.740 159 R HA 0.134 4.474 4.340 -0.000 0.000 0.282 159 R C -0.414 175.906 176.300 0.032 0.000 0.969 159 R CA -0.886 55.241 56.100 0.045 0.000 0.918 159 R CB 1.436 31.761 30.300 0.041 0.000 1.175 159 R HN 0.649 nan 8.270 nan 0.000 0.464 160 D N 0.700 121.117 120.400 0.027 0.000 2.393 160 D HA -0.024 4.616 4.640 -0.000 0.000 0.246 160 D C 0.951 177.262 176.300 0.019 0.000 1.275 160 D CA -0.465 53.548 54.000 0.022 0.000 0.979 160 D CB 0.603 41.414 40.800 0.019 0.000 1.101 160 D HN 0.460 nan 8.370 nan 0.000 0.505 161 R N -0.226 120.283 120.500 0.016 0.000 2.113 161 R HA -0.240 4.100 4.340 -0.000 0.000 0.244 161 R C 1.609 177.917 176.300 0.012 0.000 1.142 161 R CA 1.897 58.005 56.100 0.014 0.000 0.953 161 R CB -0.208 30.099 30.300 0.012 0.000 0.860 161 R HN 0.614 nan 8.270 nan 0.000 0.438 162 E N -1.490 118.717 120.200 0.012 0.000 2.418 162 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 162 E C 0.876 177.483 176.600 0.012 0.000 1.026 162 E CA 0.544 56.950 56.400 0.010 0.000 0.862 162 E CB 0.294 29.999 29.700 0.009 0.000 0.799 162 E HN 0.708 nan 8.360 nan 0.000 0.518 163 G N 1.234 110.043 108.800 0.015 0.000 2.159 163 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 163 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 163 G C -0.329 174.583 174.900 0.020 0.000 0.986 163 G CA -0.194 44.916 45.100 0.017 0.000 0.651 163 G HN 0.281 nan 8.290 nan 0.000 0.523 164 N N -0.262 118.448 118.700 0.018 0.000 2.509 164 N HA 0.509 5.249 4.740 -0.000 0.000 0.287 164 N C 0.409 175.933 175.510 0.022 0.000 1.121 164 N CA -0.666 52.394 53.050 0.016 0.000 0.977 164 N CB 2.030 40.523 38.487 0.009 0.000 1.167 164 N HN 0.063 nan 8.380 nan 0.000 0.476 165 V N 2.484 122.409 119.914 0.019 0.000 2.557 165 V HA -0.061 4.059 4.120 -0.000 0.000 0.301 165 V C 0.587 176.691 176.094 0.016 0.000 1.026 165 V CA 0.331 62.646 62.300 0.025 0.000 1.137 165 V CB -0.416 31.399 31.823 -0.014 0.000 0.917 165 V HN 0.531 nan 8.190 nan 0.000 0.484 166 I N 5.324 125.915 120.570 0.035 0.000 2.496 166 I HA 0.184 4.354 4.170 -0.000 0.000 0.285 166 I C -0.049 176.079 176.117 0.018 0.000 1.080 166 I CA 0.076 61.393 61.300 0.028 0.000 1.404 166 I CB 1.224 39.248 38.000 0.039 0.000 1.403 166 I HN 0.298 nan 8.210 nan 0.000 0.539 167 V N 5.489 125.407 119.914 0.007 0.000 2.357 167 V HA 0.244 4.364 4.120 -0.000 0.000 0.284 167 V C 0.223 176.324 176.094 0.012 0.000 1.018 167 V CA -0.463 61.837 62.300 0.000 0.000 0.841 167 V CB 1.552 33.367 31.823 -0.013 0.000 0.991 167 V HN 0.766 nan 8.190 nan 0.000 0.437 168 T N 6.540 121.105 114.554 0.018 0.000 2.795 168 T HA 0.630 4.980 4.350 -0.000 0.000 0.282 168 T C -0.239 174.474 174.700 0.021 0.000 0.980 168 T CA -0.574 61.540 62.100 0.023 0.000 1.012 168 T CB 0.440 69.325 68.868 0.028 0.000 0.936 168 T HN 0.706 nan 8.240 nan 0.000 0.457 169 R N 3.071 123.585 120.500 0.023 0.000 2.670 169 R HA 0.548 4.888 4.340 -0.000 0.000 0.289 169 R C -0.828 175.490 176.300 0.031 0.000 0.965 169 R CA -1.086 55.028 56.100 0.023 0.000 0.899 169 R CB 1.563 31.874 30.300 0.019 0.000 1.173 169 R HN 0.543 nan 8.270 nan 0.000 0.456 170 L N 2.359 123.604 121.223 0.036 0.000 2.513 170 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 170 L C -0.280 176.613 176.870 0.038 0.000 1.187 170 L CA 0.433 55.301 54.840 0.048 0.000 0.895 170 L CB 0.172 42.269 42.059 0.062 0.000 1.147 170 L HN 0.535 nan 8.230 nan 0.000 0.483 171 N N 4.035 122.757 118.700 0.036 0.000 2.678 171 N HA 0.131 4.871 4.740 -0.000 0.000 0.231 171 N C 0.510 176.004 175.510 -0.026 0.000 1.038 171 N CA -0.102 52.955 53.050 0.011 0.000 0.932 171 N CB 0.467 38.967 38.487 0.021 0.000 1.176 171 N HN 0.762 nan 8.380 nan 0.000 0.511 172 E N 1.145 121.315 120.200 -0.051 0.000 2.106 172 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 172 E C 1.123 177.552 176.600 -0.285 0.000 0.984 172 E CA 0.473 56.765 56.400 -0.179 0.000 0.806 172 E CB 0.026 29.659 29.700 -0.111 0.000 0.750 172 E HN 0.615 nan 8.360 nan 0.000 0.458 176 Q N 1.579 121.133 119.800 -0.410 0.000 2.079 176 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 176 Q C 1.673 177.605 176.000 -0.114 0.000 0.974 176 Q CA 1.786 57.411 55.803 -0.297 0.000 0.840 176 Q CB -0.023 28.520 28.738 -0.326 0.000 0.898 176 Q HN 0.683 nan 8.270 nan 0.000 0.430 177 E N 0.467 120.609 120.200 -0.097 0.000 2.110 177 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 177 E C 1.920 178.500 176.600 -0.032 0.000 0.988 177 E CA 0.977 57.347 56.400 -0.049 0.000 0.804 177 E CB -0.092 29.587 29.700 -0.035 0.000 0.745 177 E HN 0.351 nan 8.360 nan 0.000 0.458 178 I N 1.120 121.666 120.570 -0.040 0.000 2.142 178 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 178 I C 2.558 178.671 176.117 -0.006 0.000 1.078 178 I CA 1.129 62.410 61.300 -0.032 0.000 1.343 178 I CB -0.334 37.634 38.000 -0.053 0.000 1.046 178 I HN 0.075 nan 8.210 nan 0.000 0.405 179 A N 0.625 123.455 122.820 0.017 0.000 1.902 179 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 179 A C 2.385 179.987 177.584 0.030 0.000 1.181 179 A CA 1.991 54.056 52.037 0.046 0.000 0.623 179 A CB -0.568 18.498 19.000 0.110 0.000 0.818 179 A HN 0.380 nan 8.150 nan 0.000 0.443 180 K N -0.498 119.912 120.400 0.017 0.000 2.009 180 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 180 K C 1.275 177.878 176.600 0.005 0.000 1.049 180 K CA 1.947 58.240 56.287 0.010 0.000 0.929 180 K CB -0.255 32.245 32.500 -0.000 0.000 0.714 180 K HN 0.317 nan 8.250 nan 0.000 0.440 181 D N -0.663 119.737 120.400 -0.000 0.000 2.269 181 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 181 D C 1.512 177.811 176.300 -0.001 0.000 0.963 181 D CA 1.027 55.026 54.000 -0.001 0.000 0.864 181 D CB -0.049 40.749 40.800 -0.003 0.000 0.936 181 D HN 0.483 nan 8.370 nan 0.000 0.505 182 G N -0.080 108.721 108.800 0.002 0.000 2.920 182 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.208 182 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.208 182 G C 0.522 175.425 174.900 0.004 0.000 1.159 182 G CA -0.111 44.991 45.100 0.003 0.000 0.784 182 G HN 0.167 nan 8.290 nan 0.000 0.535 183 K N -1.128 119.276 120.400 0.005 0.000 3.209 183 K HA -0.162 4.158 4.320 -0.000 0.000 0.289 183 K C 1.104 177.709 176.600 0.009 0.000 1.191 183 K CA 0.210 56.499 56.287 0.004 0.000 0.851 183 K CB -1.509 30.989 32.500 -0.004 0.000 1.242 183 K HN 0.496 nan 8.250 nan 0.000 0.480 184 G N 0.717 109.528 108.800 0.019 0.000 2.857 184 G HA2 0.751 4.711 3.960 -0.000 0.000 0.217 184 G HA3 0.751 4.711 3.960 -0.000 0.000 0.217 184 G C -0.003 174.919 174.900 0.037 0.000 1.357 184 G CA -0.551 44.564 45.100 0.025 0.000 1.033 184 G HN 0.261 nan 8.290 nan 0.000 0.571 185 I N -2.843 117.752 120.570 0.042 0.000 2.750 185 I HA 0.743 4.913 4.170 -0.000 0.000 0.308 185 I C -1.343 174.833 176.117 0.098 0.000 1.016 185 I CA -1.274 60.058 61.300 0.055 0.000 1.098 185 I CB 2.363 40.375 38.000 0.019 0.000 1.279 185 I HN 0.424 nan 8.210 nan 0.000 0.454 186 Y N 4.886 125.186 120.300 0.001 0.000 2.352 186 Y HA 0.757 5.307 4.550 -0.000 0.000 0.339 186 Y C -1.335 174.567 175.900 0.003 0.000 0.992 186 Y CA -0.865 57.237 58.100 0.002 0.000 1.100 186 Y CB 1.642 40.103 38.460 0.002 0.000 1.192 186 Y HN 0.602 nan 8.280 nan 0.000 0.458 187 V N 7.578 126.942 119.914 -0.916 0.000 2.888 187 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 187 V C -1.174 174.346 176.094 -0.958 0.000 1.114 187 V CA -1.014 60.798 62.300 -0.814 0.000 0.940 187 V CB 1.882 33.511 31.823 -0.322 0.000 1.021 187 V HN 0.899 nan 8.190 nan 0.000 0.426 188 R N 4.093 124.213 120.500 -0.634 0.000 2.389 188 R HA 0.572 4.912 4.340 -0.000 0.000 0.295 188 R C -1.046 175.160 176.300 -0.155 0.000 1.075 188 R CA -0.289 55.651 56.100 -0.266 0.000 1.005 188 R CB 1.207 31.485 30.300 -0.037 0.000 0.987 188 R HN 0.634 nan 8.270 nan 0.000 0.452 189 V N 5.676 125.532 119.914 -0.096 0.000 2.461 189 V HA 0.140 4.260 4.120 -0.000 0.000 0.275 189 V C 0.067 176.142 176.094 -0.031 0.000 1.047 189 V CA -0.233 62.031 62.300 -0.061 0.000 0.955 189 V CB 0.951 32.748 31.823 -0.044 0.000 0.988 189 V HN 0.946 nan 8.190 nan 0.000 0.471 190 D N 3.111 123.494 120.400 -0.028 0.000 2.758 190 D HA 0.261 4.901 4.640 -0.000 0.000 0.262 190 D C 0.698 176.990 176.300 -0.015 0.000 1.113 190 D CA -0.808 53.183 54.000 -0.015 0.000 1.114 190 D CB 0.388 41.182 40.800 -0.011 0.000 1.363 190 D HN 0.082 nan 8.370 nan 0.000 0.617 191 N N -0.595 118.099 118.700 -0.009 0.000 2.289 191 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 191 N C 0.713 176.215 175.510 -0.012 0.000 1.016 191 N CA 0.845 53.890 53.050 -0.009 0.000 0.872 191 N CB -0.392 38.093 38.487 -0.005 0.000 0.973 191 N HN 0.602 nan 8.380 nan 0.000 0.433 192 S N 0.382 116.074 115.700 -0.014 0.000 2.626 192 S HA 0.139 4.609 4.470 -0.000 0.000 0.257 192 S C 0.733 175.321 174.600 -0.020 0.000 1.288 192 S CA -0.439 57.752 58.200 -0.015 0.000 0.980 192 S CB 0.405 63.596 63.200 -0.015 0.000 0.975 192 S HN 0.189 nan 8.310 nan 0.000 0.577 193 N N 0.389 119.077 118.700 -0.020 0.000 2.370 193 N HA 0.034 4.774 4.740 -0.000 0.000 0.198 193 N C 1.577 177.070 175.510 -0.028 0.000 1.156 193 N CA 0.362 53.398 53.050 -0.023 0.000 0.839 193 N CB -0.017 38.458 38.487 -0.020 0.000 0.989 193 N HN 0.712 nan 8.380 nan 0.000 0.468 194 S N 0.522 116.204 115.700 -0.031 0.000 2.368 194 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 194 S C 2.184 176.755 174.600 -0.048 0.000 1.030 194 S CA 0.874 59.052 58.200 -0.036 0.000 0.999 194 S CB -0.320 62.860 63.200 -0.035 0.000 0.844 194 S HN 0.321 nan 8.310 nan 0.000 0.459 195 A N 1.806 124.592 122.820 -0.058 0.000 1.873 195 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 195 A C 2.388 179.936 177.584 -0.060 0.000 1.186 195 A CA 1.577 53.569 52.037 -0.076 0.000 0.616 195 A CB -0.943 18.006 19.000 -0.086 0.000 0.823 195 A HN 0.571 nan 8.150 nan 0.000 0.442 196 Q N -0.015 119.756 119.800 -0.047 0.000 2.061 196 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 196 Q C 1.732 177.709 176.000 -0.038 0.000 0.984 196 Q CA 1.819 57.598 55.803 -0.041 0.000 0.846 196 Q CB -0.243 28.473 28.738 -0.036 0.000 0.902 196 Q HN 0.514 nan 8.270 nan 0.000 0.421 197 K N 0.232 120.611 120.400 -0.035 0.000 2.097 197 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 197 K C 2.032 178.613 176.600 -0.031 0.000 1.049 197 K CA 1.205 57.474 56.287 -0.030 0.000 0.933 197 K CB -0.512 31.973 32.500 -0.026 0.000 0.717 197 K HN 0.290 nan 8.250 nan 0.000 0.442 198 A N 1.158 123.955 122.820 -0.038 0.000 1.898 198 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 198 A C 2.205 179.767 177.584 -0.036 0.000 1.181 198 A CA 1.061 53.074 52.037 -0.039 0.000 0.620 198 A CB -0.399 18.569 19.000 -0.053 0.000 0.819 198 A HN 0.197 nan 8.150 nan 0.000 0.442 199 I N -0.375 120.171 120.570 -0.041 0.000 2.353 199 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 199 I C 2.446 178.548 176.117 -0.025 0.000 1.119 199 I CA 1.613 62.894 61.300 -0.032 0.000 1.417 199 I CB -0.279 37.701 38.000 -0.035 0.000 1.078 199 I HN 0.201 nan 8.210 nan 0.000 0.421 200 S N 0.315 115.998 115.700 -0.029 0.000 2.383 200 S HA -0.271 4.199 4.470 -0.000 0.000 0.229 200 S C 1.860 176.447 174.600 -0.022 0.000 1.030 200 S CA 1.684 59.867 58.200 -0.028 0.000 1.002 200 S CB -0.399 62.782 63.200 -0.032 0.000 0.829 200 S HN 0.744 nan 8.310 nan 0.000 0.467 201 Q N 0.861 120.649 119.800 -0.020 0.000 2.245 201 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 201 Q C 1.827 177.819 176.000 -0.012 0.000 0.955 201 Q CA 1.431 57.225 55.803 -0.015 0.000 0.870 201 Q CB -0.268 28.461 28.738 -0.015 0.000 0.945 201 Q HN 0.422 nan 8.270 nan 0.000 0.461 202 E N 1.546 121.738 120.200 -0.013 0.000 2.072 202 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 202 E C 1.846 178.442 176.600 -0.006 0.000 0.985 202 E CA 1.380 57.775 56.400 -0.009 0.000 0.801 202 E CB -0.236 29.459 29.700 -0.008 0.000 0.750 202 E HN 0.528 nan 8.360 nan 0.000 0.452 203 I N 0.640 121.206 120.570 -0.007 0.000 2.127 203 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 203 I C 2.432 178.547 176.117 -0.003 0.000 1.075 203 I CA 1.666 62.964 61.300 -0.003 0.000 1.334 203 I CB -0.523 37.473 38.000 -0.006 0.000 1.040 203 I HN 0.232 nan 8.210 nan 0.000 0.405 204 S N 0.323 116.019 115.700 -0.006 0.000 2.489 204 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 204 S C 1.162 175.760 174.600 -0.003 0.000 0.995 204 S CA 0.080 58.278 58.200 -0.004 0.000 0.934 204 S CB -0.164 63.032 63.200 -0.006 0.000 0.771 204 S HN 0.327 nan 8.310 nan 0.000 0.522 208 K N 1.043 121.442 120.400 -0.001 0.000 2.827 208 K HA 0.409 4.729 4.320 -0.000 0.000 0.222 208 K C 0.260 176.858 176.600 -0.004 0.000 1.114 208 K CA 0.323 56.609 56.287 -0.002 0.000 1.206 208 K CB 0.651 33.151 32.500 -0.001 0.000 1.035 208 K HN 0.286 nan 8.250 nan 0.000 0.464 209 S N 0.000 115.696 115.700 -0.006 0.000 2.498 209 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 209 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 209 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517