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 3k55_1_F DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.280 176.300 -0.034 0.000 2.045 7 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 7 D CB 0.000 40.801 40.800 0.002 0.000 0.688 8 T N 0.463 115.010 114.554 -0.012 0.000 2.985 8 T HA 0.196 4.547 4.350 0.000 0.000 0.254 8 T C -0.794 173.926 174.700 0.034 0.000 1.021 8 T CA 0.640 62.736 62.100 -0.006 0.000 0.957 8 T CB -0.139 68.742 68.868 0.021 0.000 1.047 8 T HN 0.329 nan 8.240 nan 0.000 0.511 9 D N 1.645 122.074 120.400 0.047 0.000 2.210 9 D HA 0.466 5.106 4.640 0.000 0.000 0.249 9 D C -0.015 176.306 176.300 0.036 0.000 1.078 9 D CA -0.488 53.579 54.000 0.112 0.000 0.875 9 D CB 0.847 41.714 40.800 0.112 0.000 1.175 9 D HN 0.311 nan 8.370 nan 0.000 0.440 10 L N 0.608 121.837 121.223 0.010 0.000 2.376 10 L HA 0.492 4.832 4.340 0.000 0.000 0.267 10 L C 0.510 177.320 176.870 -0.100 0.000 1.035 10 L CA -1.252 53.509 54.840 -0.131 0.000 0.800 10 L CB 0.958 42.823 42.059 -0.323 0.000 1.290 10 L HN 0.261 nan 8.230 nan 0.000 0.462 11 K N 1.860 122.209 120.400 -0.085 0.000 2.478 11 K HA 0.492 4.812 4.320 0.000 0.000 0.236 11 K C -1.310 175.243 176.600 -0.078 0.000 1.021 11 K CA -0.452 55.806 56.287 -0.049 0.000 1.010 11 K CB 0.998 33.504 32.500 0.011 0.000 1.331 11 K HN 0.233 nan 8.250 nan 0.000 0.470 12 L N 1.254 122.389 121.223 -0.146 0.000 2.454 12 L HA 0.472 4.812 4.340 0.000 0.000 0.256 12 L C -0.075 176.732 176.870 -0.105 0.000 1.136 12 L CA -0.820 53.921 54.840 -0.165 0.000 0.804 12 L CB 1.037 42.948 42.059 -0.247 0.000 1.181 12 L HN 0.165 nan 8.230 nan 0.000 0.469 13 V N 0.234 120.069 119.914 -0.132 0.000 2.567 13 V HA 0.366 4.486 4.120 0.000 0.000 0.298 13 V C -0.431 175.570 176.094 -0.154 0.000 1.047 13 V CA -0.487 61.748 62.300 -0.107 0.000 0.880 13 V CB 1.759 33.547 31.823 -0.058 0.000 1.009 13 V HN 0.785 nan 8.190 nan 0.000 0.429 14 S N 4.025 119.663 115.700 -0.104 0.000 2.617 14 S HA 0.710 5.180 4.470 0.000 0.000 0.283 14 S C -0.757 173.847 174.600 0.007 0.000 1.189 14 S CA -0.249 57.903 58.200 -0.080 0.000 1.036 14 S CB 0.934 64.117 63.200 -0.029 0.000 1.014 14 S HN 0.949 nan 8.310 nan 0.000 0.522 15 H N 2.745 121.750 119.070 -0.108 0.000 3.267 15 H HA 0.162 4.719 4.556 0.000 0.000 0.319 15 H C -1.150 174.192 175.328 0.023 0.000 1.191 15 H CA -0.718 55.307 56.048 -0.037 0.000 1.562 15 H CB 0.400 30.180 29.762 0.031 0.000 2.076 15 H HN 0.682 nan 8.280 nan 0.000 0.429 16 N N 3.899 122.630 118.700 0.052 0.000 2.434 16 N HA -0.038 4.702 4.740 0.000 0.000 0.268 16 N C 0.886 176.237 175.510 -0.265 0.000 1.256 16 N CA 0.483 53.460 53.050 -0.121 0.000 0.914 16 N CB 1.142 39.561 38.487 -0.114 0.000 1.088 16 N HN 0.487 nan 8.380 nan 0.000 0.478 17 V N 2.721 122.479 119.914 -0.259 0.000 3.483 17 V HA 0.213 4.333 4.120 0.000 0.000 0.301 17 V C 0.463 176.513 176.094 -0.074 0.000 1.389 17 V CA -0.494 61.639 62.300 -0.278 0.000 1.101 17 V CB -1.732 29.952 31.823 -0.231 0.000 0.971 17 V HN 0.684 nan 8.190 nan 0.000 0.434 18 Y N 1.736 121.911 120.300 -0.208 0.000 3.001 18 Y HA -0.274 4.277 4.550 0.000 0.000 0.207 18 Y C 0.395 176.200 175.900 -0.159 0.000 1.231 18 Y CA 0.583 58.586 58.100 -0.162 0.000 1.024 18 Y CB -1.231 37.158 38.460 -0.119 0.000 1.267 18 Y HN 0.522 nan 8.280 nan 0.000 0.501 19 M N 3.189 122.626 119.600 -0.272 0.000 3.028 19 M HA 0.267 4.747 4.480 0.000 0.000 0.296 19 M C -0.054 176.128 176.300 -0.197 0.000 1.314 19 M CA -0.215 54.924 55.300 -0.268 0.000 1.383 19 M CB 0.008 32.478 32.600 -0.217 0.000 1.128 19 M HN 0.172 nan 8.290 nan 0.000 0.544 20 L N 0.754 121.761 121.223 -0.360 0.000 2.473 20 L HA 0.115 4.455 4.340 0.000 0.000 0.268 20 L C 1.261 178.112 176.870 -0.032 0.000 1.215 20 L CA -0.087 54.625 54.840 -0.213 0.000 0.823 20 L CB 0.569 42.204 42.059 -0.707 0.000 1.099 20 L HN 0.550 nan 8.230 nan 0.000 0.483 21 S N 0.231 115.983 115.700 0.086 0.000 2.737 21 S HA -0.071 4.399 4.470 0.000 0.000 0.315 21 S C 1.429 176.113 174.600 0.140 0.000 1.236 21 S CA -0.014 58.252 58.200 0.109 0.000 1.093 21 S CB 0.273 63.537 63.200 0.107 0.000 0.832 21 S HN 0.803 nan 8.310 nan 0.000 0.507 22 T N 2.880 117.471 114.554 0.063 0.000 2.977 22 T HA -0.084 4.266 4.350 0.000 0.000 0.271 22 T C 1.604 176.372 174.700 0.114 0.000 1.105 22 T CA 1.301 63.453 62.100 0.087 0.000 1.116 22 T CB -0.348 68.541 68.868 0.036 0.000 0.878 22 T HN 0.456 nan 8.240 nan 0.000 0.509 23 V N 0.839 120.804 119.914 0.085 0.000 2.379 23 V HA 0.023 4.143 4.120 0.000 0.000 0.245 23 V C 2.406 178.501 176.094 0.001 0.000 1.044 23 V CA 1.207 63.536 62.300 0.050 0.000 1.036 23 V CB -0.521 31.321 31.823 0.033 0.000 0.664 23 V HN 0.382 nan 8.190 nan 0.000 0.453 24 L N -1.835 119.369 121.223 -0.031 0.000 2.416 24 L HA 0.153 4.494 4.340 0.000 0.000 0.216 24 L C 0.107 176.677 176.870 -0.499 0.000 1.098 24 L CA 1.036 55.706 54.840 -0.284 0.000 0.840 24 L CB -0.268 41.550 42.059 -0.401 0.000 0.981 24 L HN 0.319 nan 8.230 nan 0.000 0.462 25 Y N -1.201 119.156 120.300 0.095 0.000 2.594 25 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 25 Y C -1.977 174.082 175.900 0.266 0.000 1.019 25 Y CA -1.718 56.508 58.100 0.210 0.000 1.306 25 Y CB 0.904 39.425 38.460 0.102 0.000 1.094 25 Y HN -0.084 nan 8.280 nan 0.000 0.534 26 P HA 0.065 nan 4.420 nan 0.000 0.232 26 P C 0.099 177.507 177.300 0.182 0.000 1.170 26 P CA 0.665 63.889 63.100 0.206 0.000 0.824 26 P CB 0.646 32.417 31.700 0.119 0.000 0.896 27 N N -0.464 118.300 118.700 0.107 0.000 3.025 27 N HA 0.123 4.864 4.740 0.000 0.000 0.315 27 N C -0.721 174.605 175.510 -0.308 0.000 1.511 27 N CA -0.082 52.918 53.050 -0.084 0.000 1.097 27 N CB -0.571 37.817 38.487 -0.165 0.000 1.395 27 N HN 0.209 nan 8.380 nan 0.000 0.511 28 W N -0.892 120.439 121.300 0.051 0.000 2.499 28 W HA 0.301 4.961 4.660 0.000 0.000 0.362 28 W C 1.221 177.762 176.519 0.036 0.000 0.945 28 W CA -0.723 56.644 57.345 0.037 0.000 1.721 28 W CB 0.309 29.786 29.460 0.028 0.000 1.156 28 W HN 0.265 nan 8.180 nan 0.000 0.547 29 G N 1.581 110.501 108.800 0.199 0.000 2.341 29 G HA2 -0.424 3.536 3.960 0.000 0.000 0.292 29 G HA3 -0.424 3.536 3.960 0.000 0.000 0.292 29 G C 0.906 175.896 174.900 0.150 0.000 1.021 29 G CA 0.889 46.094 45.100 0.176 0.000 0.905 29 G HN 0.302 nan 8.290 nan 0.000 0.508 30 Q N -1.440 118.405 119.800 0.075 0.000 2.152 30 Q HA -0.124 4.216 4.340 0.000 0.000 0.206 30 Q C 2.121 178.059 176.000 -0.105 0.000 0.985 30 Q CA 2.297 58.053 55.803 -0.078 0.000 0.863 30 Q CB -0.259 28.327 28.738 -0.253 0.000 0.904 30 Q HN 0.802 nan 8.270 nan 0.000 0.422 31 Y N 0.363 120.700 120.300 0.062 0.000 2.130 31 Y HA -0.127 4.423 4.550 0.000 0.000 0.287 31 Y C 2.019 177.952 175.900 0.054 0.000 1.124 31 Y CA 1.155 59.283 58.100 0.045 0.000 1.118 31 Y CB -0.261 38.227 38.460 0.047 0.000 0.994 31 Y HN -0.026 nan 8.280 nan 0.000 0.497 32 K N -0.012 120.537 120.400 0.248 0.000 2.113 32 K HA -0.225 4.095 4.320 0.000 0.000 0.208 32 K C 2.163 178.847 176.600 0.139 0.000 1.047 32 K CA 1.717 58.107 56.287 0.173 0.000 0.928 32 K CB -0.242 32.350 32.500 0.153 0.000 0.716 32 K HN 0.269 nan 8.250 nan 0.000 0.446 33 R N 0.047 120.622 120.500 0.126 0.000 2.115 33 R HA 0.007 4.347 4.340 0.000 0.000 0.226 33 R C 2.331 178.684 176.300 0.088 0.000 1.100 33 R CA 0.886 57.053 56.100 0.111 0.000 0.980 33 R CB -0.159 30.209 30.300 0.114 0.000 0.875 33 R HN 0.182 nan 8.270 nan 0.000 0.445 34 A N 1.252 124.107 122.820 0.058 0.000 1.972 34 A HA -0.174 4.146 4.320 0.000 0.000 0.219 34 A C 1.366 178.982 177.584 0.053 0.000 1.169 34 A CA 1.609 53.658 52.037 0.021 0.000 0.635 34 A CB -0.197 18.797 19.000 -0.010 0.000 0.810 34 A HN 0.145 nan 8.150 nan 0.000 0.446 35 D N -0.073 120.378 120.400 0.085 0.000 2.103 35 D HA -0.046 4.594 4.640 0.000 0.000 0.199 35 D C 1.933 178.287 176.300 0.090 0.000 0.978 35 D CA 0.742 54.792 54.000 0.084 0.000 0.829 35 D CB -0.349 40.509 40.800 0.096 0.000 0.981 35 D HN 0.404 nan 8.370 nan 0.000 0.464 36 L N 0.637 121.924 121.223 0.106 0.000 2.081 36 L HA -0.168 4.172 4.340 0.000 0.000 0.212 36 L C 2.417 179.358 176.870 0.117 0.000 1.080 36 L CA 0.771 55.682 54.840 0.117 0.000 0.754 36 L CB -0.212 41.923 42.059 0.128 0.000 0.893 36 L HN 0.073 nan 8.230 nan 0.000 0.433 37 I N -0.755 119.888 120.570 0.121 0.000 2.286 37 I HA -0.171 3.999 4.170 0.000 0.000 0.245 37 I C 2.593 178.734 176.117 0.040 0.000 1.104 37 I CA 1.269 62.647 61.300 0.129 0.000 1.397 37 I CB -0.858 37.251 38.000 0.181 0.000 1.072 37 I HN 0.278 nan 8.210 nan 0.000 0.417 38 G N 0.117 108.948 108.800 0.053 0.000 2.450 38 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 38 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 38 G C 1.341 176.259 174.900 0.029 0.000 1.130 38 G CA 0.451 45.578 45.100 0.045 0.000 0.760 38 G HN 0.457 nan 8.290 nan 0.000 0.557 39 Q N 0.330 120.153 119.800 0.039 0.000 2.186 39 Q HA 0.222 4.562 4.340 0.000 0.000 0.241 39 Q C 0.539 176.562 176.000 0.039 0.000 0.849 39 Q CA -0.328 55.501 55.803 0.043 0.000 1.053 39 Q CB 0.877 29.656 28.738 0.067 0.000 1.146 39 Q HN 0.469 nan 8.270 nan 0.000 0.475 40 S N -1.483 114.214 115.700 -0.005 0.000 2.655 40 S HA 0.285 4.755 4.470 0.000 0.000 0.265 40 S C 0.975 175.541 174.600 -0.056 0.000 1.240 40 S CA -0.464 57.727 58.200 -0.016 0.000 0.986 40 S CB 1.631 64.787 63.200 -0.074 0.000 0.985 40 S HN 0.080 nan 8.310 nan 0.000 0.562 41 S N 0.245 115.949 115.700 0.007 0.000 2.427 41 S HA 0.025 4.495 4.470 0.000 0.000 0.224 41 S C 1.633 176.237 174.600 0.007 0.000 1.047 41 S CA 0.757 58.968 58.200 0.019 0.000 0.953 41 S CB -0.844 62.393 63.200 0.062 0.000 0.824 41 S HN 0.879 nan 8.310 nan 0.000 0.502 42 Y N 1.473 121.789 120.300 0.028 0.000 2.241 42 Y HA -0.065 4.486 4.550 0.000 0.000 0.286 42 Y C 1.934 177.853 175.900 0.032 0.000 1.166 42 Y CA 0.823 58.928 58.100 0.009 0.000 1.203 42 Y CB -0.548 37.891 38.460 -0.035 0.000 0.977 42 Y HN 0.195 nan 8.280 nan 0.000 0.529 43 I N 0.924 121.112 120.570 -0.636 0.000 2.830 43 I HA -0.036 4.134 4.170 0.000 0.000 0.263 43 I C 0.538 176.664 176.117 0.014 0.000 1.230 43 I CA 0.290 61.364 61.300 -0.376 0.000 1.480 43 I CB -0.497 37.243 38.000 -0.434 0.000 1.095 43 I HN 0.124 nan 8.210 nan 0.000 0.455 44 K N 1.357 121.764 120.400 0.012 0.000 2.118 44 K HA 0.224 4.544 4.320 0.000 0.000 0.264 44 K C 0.267 176.921 176.600 0.091 0.000 1.000 44 K CA -0.361 55.968 56.287 0.069 0.000 0.929 44 K CB 0.376 32.887 32.500 0.018 0.000 1.021 44 K HN 0.042 nan 8.250 nan 0.000 0.463 45 N N 1.256 119.994 118.700 0.063 0.000 2.776 45 N HA -0.169 4.572 4.740 0.000 0.000 0.249 45 N C -1.004 174.568 175.510 0.103 0.000 1.111 45 N CA 0.696 53.777 53.050 0.052 0.000 0.711 45 N CB -1.360 37.150 38.487 0.039 0.000 1.065 45 N HN 0.654 nan 8.380 nan 0.000 0.556 46 N N 0.120 118.944 118.700 0.206 0.000 2.671 46 N HA 0.326 5.066 4.740 0.000 0.000 0.303 46 N C 0.653 176.339 175.510 0.294 0.000 1.277 46 N CA -0.416 52.764 53.050 0.217 0.000 0.933 46 N CB 0.892 39.491 38.487 0.187 0.000 1.190 46 N HN -0.107 nan 8.380 nan 0.000 0.600 47 D N -0.327 120.205 120.400 0.219 0.000 2.463 47 D HA 0.186 4.826 4.640 0.000 0.000 0.237 47 D C -0.129 176.322 176.300 0.251 0.000 1.013 47 D CA 0.817 54.971 54.000 0.255 0.000 0.910 47 D CB 1.104 41.949 40.800 0.075 0.000 1.080 47 D HN 0.079 nan 8.370 nan 0.000 0.498 48 V N 1.014 120.965 119.914 0.062 0.000 2.932 48 V HA 0.371 4.492 4.120 0.000 0.000 0.307 48 V C -0.700 175.253 176.094 -0.235 0.000 1.147 48 V CA -0.837 61.423 62.300 -0.066 0.000 0.951 48 V CB 3.139 34.891 31.823 -0.119 0.000 1.031 48 V HN -0.275 nan 8.190 nan 0.000 0.426 49 V N 5.219 124.899 119.914 -0.390 0.000 2.540 49 V HA 0.554 4.674 4.120 0.000 0.000 0.302 49 V C -0.418 175.386 176.094 -0.483 0.000 1.035 49 V CA -0.436 61.550 62.300 -0.524 0.000 0.873 49 V CB 1.974 33.309 31.823 -0.813 0.000 0.992 49 V HN 0.689 nan 8.190 nan 0.000 0.428 50 I N 4.987 125.306 120.570 -0.418 0.000 2.336 50 I HA 0.466 4.636 4.170 0.000 0.000 0.292 50 I C -0.807 175.100 176.117 -0.350 0.000 0.991 50 I CA -0.173 60.967 61.300 -0.268 0.000 1.227 50 I CB 1.216 39.156 38.000 -0.101 0.000 1.366 50 I HN 0.392 nan 8.210 nan 0.000 0.466 51 F N 4.491 124.434 119.950 -0.012 0.000 2.470 51 F HA 0.498 5.025 4.527 0.000 0.000 0.329 51 F C 0.449 176.202 175.800 -0.079 0.000 1.072 51 F CA -0.539 57.434 58.000 -0.046 0.000 0.989 51 F CB 1.213 40.173 39.000 -0.066 0.000 1.193 51 F HN 0.405 nan 8.300 nan 0.000 0.481 52 N N 0.040 118.773 118.700 0.054 0.000 2.509 52 N HA 0.216 4.956 4.740 0.000 0.000 0.280 52 N C -0.882 174.425 175.510 -0.339 0.000 1.306 52 N CA -0.727 52.229 53.050 -0.156 0.000 0.782 52 N CB 1.672 40.004 38.487 -0.259 0.000 1.493 52 N HN 0.596 nan 8.380 nan 0.000 0.498 53 E N -0.228 119.623 120.200 -0.583 0.000 2.257 53 E HA -0.238 4.112 4.350 0.000 0.000 0.224 53 E C -0.688 175.403 176.600 -0.848 0.000 1.286 53 E CA 0.308 56.118 56.400 -0.983 0.000 0.716 53 E CB -0.987 28.466 29.700 -0.412 0.000 1.159 53 E HN 0.523 nan 8.360 nan 0.000 0.367 54 A N 0.418 122.831 122.820 -0.679 0.000 3.157 54 A HA 0.391 4.712 4.320 0.000 0.000 0.276 54 A C 0.521 177.928 177.584 -0.296 0.000 1.524 54 A CA -0.417 51.385 52.037 -0.391 0.000 1.236 54 A CB -0.294 18.557 19.000 -0.248 0.000 1.173 54 A HN 0.229 nan 8.150 nan 0.000 0.595 55 F N 0.100 120.009 119.950 -0.068 0.000 2.179 55 F HA 0.045 4.572 4.527 0.000 0.000 0.292 55 F C 1.178 176.949 175.800 -0.050 0.000 1.089 55 F CA 0.392 58.366 58.000 -0.043 0.000 1.295 55 F CB -0.467 38.501 39.000 -0.053 0.000 1.041 55 F HN 0.491 nan 8.300 nan 0.000 0.487 56 D N 0.556 121.014 120.400 0.097 0.000 2.450 56 D HA -0.016 4.625 4.640 0.000 0.000 0.247 56 D C 1.101 177.402 176.300 0.002 0.000 1.162 56 D CA 0.150 54.164 54.000 0.023 0.000 0.879 56 D CB 0.476 41.233 40.800 -0.072 0.000 1.163 56 D HN -0.057 nan 8.370 nan 0.000 0.472 57 N N 3.142 121.863 118.700 0.035 0.000 2.069 57 N HA -0.132 4.608 4.740 0.000 0.000 0.191 57 N C 1.827 177.362 175.510 0.041 0.000 1.031 57 N CA 1.299 54.374 53.050 0.041 0.000 0.852 57 N CB -0.714 37.806 38.487 0.055 0.000 1.018 57 N HN 0.597 nan 8.380 nan 0.000 0.423 58 G N 0.751 109.594 108.800 0.072 0.000 2.484 58 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 58 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 58 G C 1.655 176.636 174.900 0.134 0.000 1.219 58 G CA 1.562 46.769 45.100 0.178 0.000 0.791 58 G HN 0.475 nan 8.290 nan 0.000 0.550 59 A N 0.224 122.969 122.820 -0.125 0.000 1.972 59 A HA 0.024 4.344 4.320 0.000 0.000 0.219 59 A C 2.647 180.160 177.584 -0.119 0.000 1.169 59 A CA 2.199 54.112 52.037 -0.207 0.000 0.635 59 A CB -0.671 18.053 19.000 -0.461 0.000 0.810 59 A HN 0.327 nan 8.150 nan 0.000 0.446 60 S N -0.465 115.170 115.700 -0.110 0.000 2.365 60 S HA -0.212 4.258 4.470 0.000 0.000 0.225 60 S C 1.801 176.345 174.600 -0.093 0.000 1.039 60 S CA 1.867 59.997 58.200 -0.117 0.000 1.033 60 S CB -0.392 62.770 63.200 -0.063 0.000 0.887 60 S HN 0.704 nan 8.310 nan 0.000 0.447 61 D N 0.411 120.793 120.400 -0.030 0.000 2.084 61 D HA -0.054 4.586 4.640 0.000 0.000 0.196 61 D C 2.011 178.307 176.300 -0.007 0.000 0.985 61 D CA 1.025 55.017 54.000 -0.012 0.000 0.826 61 D CB -0.175 40.638 40.800 0.021 0.000 0.978 61 D HN 0.074 nan 8.370 nan 0.000 0.456 62 K N 0.201 120.622 120.400 0.035 0.000 2.077 62 K HA -0.182 4.138 4.320 0.000 0.000 0.213 62 K C 1.945 178.542 176.600 -0.005 0.000 1.051 62 K CA 1.054 57.373 56.287 0.053 0.000 0.929 62 K CB -0.805 31.785 32.500 0.149 0.000 0.715 62 K HN 0.166 nan 8.250 nan 0.000 0.451 63 L N 0.503 121.682 121.223 -0.073 0.000 1.961 63 L HA -0.051 4.289 4.340 0.000 0.000 0.209 63 L C 2.030 178.817 176.870 -0.139 0.000 1.075 63 L CA 1.696 56.443 54.840 -0.155 0.000 0.749 63 L CB -0.843 41.010 42.059 -0.344 0.000 0.890 63 L HN 0.301 nan 8.230 nan 0.000 0.433 64 L N -0.667 120.458 121.223 -0.163 0.000 2.137 64 L HA -0.284 4.056 4.340 0.000 0.000 0.213 64 L C 2.707 179.573 176.870 -0.007 0.000 1.085 64 L CA 1.555 56.353 54.840 -0.070 0.000 0.760 64 L CB -0.776 41.248 42.059 -0.058 0.000 0.893 64 L HN 0.480 nan 8.230 nan 0.000 0.434 65 S N -0.024 115.668 115.700 -0.013 0.000 2.345 65 S HA -0.136 4.334 4.470 0.000 0.000 0.219 65 S C 1.759 176.373 174.600 0.022 0.000 1.031 65 S CA 1.340 59.542 58.200 0.005 0.000 0.984 65 S CB -0.135 63.067 63.200 0.003 0.000 0.874 65 S HN 0.454 nan 8.310 nan 0.000 0.451 66 N N 1.550 120.264 118.700 0.023 0.000 2.091 66 N HA -0.124 4.616 4.740 0.000 0.000 0.193 66 N C 1.531 177.083 175.510 0.070 0.000 1.021 66 N CA 1.791 54.865 53.050 0.040 0.000 0.862 66 N CB -0.858 37.652 38.487 0.039 0.000 1.018 66 N HN 0.554 nan 8.380 nan 0.000 0.429 67 V N -1.910 118.069 119.914 0.108 0.000 3.499 67 V HA 0.249 4.369 4.120 0.000 0.000 0.308 67 V C 1.689 177.914 176.094 0.219 0.000 1.319 67 V CA 0.267 62.693 62.300 0.210 0.000 1.194 67 V CB -0.410 31.590 31.823 0.295 0.000 1.072 67 V HN 0.058 nan 8.190 nan 0.000 0.426 68 K N 0.809 121.275 120.400 0.111 0.000 2.155 68 K HA -0.033 4.287 4.320 0.000 0.000 0.203 68 K C 2.128 178.751 176.600 0.037 0.000 1.052 68 K CA 1.008 57.339 56.287 0.074 0.000 0.948 68 K CB -0.013 32.500 32.500 0.021 0.000 0.728 68 K HN 0.471 nan 8.250 nan 0.000 0.448 69 K N 0.527 120.938 120.400 0.017 0.000 2.009 69 K HA -0.232 4.088 4.320 0.000 0.000 0.210 69 K C 2.081 178.639 176.600 -0.070 0.000 1.049 69 K CA 1.902 58.173 56.287 -0.026 0.000 0.929 69 K CB -0.067 32.418 32.500 -0.025 0.000 0.714 69 K HN 0.313 nan 8.250 nan 0.000 0.440 70 E N -0.408 119.727 120.200 -0.108 0.000 2.170 70 E HA -0.079 4.271 4.350 0.000 0.000 0.191 70 E C -0.233 176.071 176.600 -0.493 0.000 0.981 70 E CA 0.425 56.621 56.400 -0.340 0.000 0.830 70 E CB 0.326 29.730 29.700 -0.493 0.000 0.775 70 E HN 0.235 nan 8.360 nan 0.000 0.470 71 Y N -0.202 120.124 120.300 0.044 0.000 2.915 71 Y HA 0.309 4.859 4.550 0.000 0.000 0.350 71 Y C -2.111 173.839 175.900 0.084 0.000 1.061 71 Y CA -2.485 55.666 58.100 0.085 0.000 1.179 71 Y CB 1.210 39.724 38.460 0.090 0.000 1.180 71 Y HN 0.116 nan 8.280 nan 0.000 0.605 72 P HA -0.148 nan 4.420 nan 0.000 0.217 72 P C -0.477 176.763 177.300 -0.099 0.000 1.150 72 P CA 1.421 64.489 63.100 -0.054 0.000 0.832 72 P CB 0.127 31.676 31.700 -0.252 0.000 0.787 73 Y N 0.381 120.715 120.300 0.057 0.000 2.452 73 Y HA 0.288 4.838 4.550 0.000 0.000 0.348 73 Y C 1.095 177.021 175.900 0.044 0.000 0.985 73 Y CA -0.303 57.820 58.100 0.039 0.000 1.214 73 Y CB 0.116 38.601 38.460 0.042 0.000 1.136 73 Y HN -0.017 nan 8.280 nan 0.000 0.523 74 Q N 1.170 121.029 119.800 0.098 0.000 2.496 74 Q HA 0.586 4.926 4.340 0.000 0.000 0.286 74 Q C -0.524 175.458 176.000 -0.031 0.000 1.103 74 Q CA -1.240 54.595 55.803 0.053 0.000 0.813 74 Q CB 2.438 31.194 28.738 0.030 0.000 1.444 74 Q HN 0.680 nan 8.270 nan 0.000 0.443 75 T N -2.460 112.054 114.554 -0.067 0.000 2.950 75 T HA 0.677 5.027 4.350 0.000 0.000 0.288 75 T C -2.502 171.995 174.700 -0.338 0.000 1.035 75 T CA -2.018 59.922 62.100 -0.267 0.000 1.028 75 T CB 1.276 70.054 68.868 -0.151 0.000 1.109 75 T HN 0.190 nan 8.240 nan 0.000 0.514 76 P HA 0.346 nan 4.420 nan 0.000 0.275 76 P C -0.701 176.610 177.300 0.018 0.000 1.270 76 P CA -0.720 62.148 63.100 -0.386 0.000 0.791 76 P CB 0.246 31.561 31.700 -0.642 0.000 1.089 77 V N 1.460 121.473 119.914 0.166 0.000 2.461 77 V HA 0.050 4.171 4.120 0.000 0.000 0.275 77 V C 0.610 176.973 176.094 0.449 0.000 1.047 77 V CA -0.557 61.901 62.300 0.262 0.000 0.955 77 V CB 0.477 32.388 31.823 0.145 0.000 0.988 77 V HN 0.395 nan 8.190 nan 0.000 0.471 78 L N 5.946 127.421 121.223 0.419 0.000 2.653 78 L HA 0.303 4.643 4.340 0.000 0.000 0.288 78 L C 1.295 178.257 176.870 0.153 0.000 1.243 78 L CA 1.750 56.715 54.840 0.208 0.000 0.906 78 L CB -0.248 41.829 42.059 0.030 0.000 1.154 78 L HN 1.037 nan 8.230 nan 0.000 0.498 79 G N 3.386 112.238 108.800 0.087 0.000 2.166 79 G HA2 -0.408 3.552 3.960 0.000 0.000 0.260 79 G HA3 -0.408 3.552 3.960 0.000 0.000 0.260 79 G C 1.256 176.289 174.900 0.222 0.000 0.986 79 G CA 0.914 46.107 45.100 0.155 0.000 0.683 79 G HN 0.902 nan 8.290 nan 0.000 0.527 80 R N 0.509 121.186 120.500 0.295 0.000 2.055 80 R HA 0.295 4.635 4.340 0.000 0.000 0.226 80 R C 1.616 178.091 176.300 0.291 0.000 1.135 80 R CA 1.843 58.087 56.100 0.241 0.000 0.959 80 R CB -0.016 30.408 30.300 0.206 0.000 0.854 80 R HN 0.877 nan 8.270 nan 0.000 0.431 81 S N -2.100 113.825 115.700 0.374 0.000 2.671 81 S HA 0.159 4.630 4.470 0.000 0.000 0.277 81 S C -0.213 174.554 174.600 0.278 0.000 1.165 81 S CA -0.980 57.417 58.200 0.328 0.000 0.822 81 S CB 1.692 65.011 63.200 0.198 0.000 1.150 81 S HN 0.252 nan 8.310 nan 0.000 0.479 82 Q N 0.623 120.469 119.800 0.076 0.000 2.360 82 Q HA 0.244 4.584 4.340 0.000 0.000 0.202 82 Q C -0.144 175.937 176.000 0.136 0.000 0.915 82 Q CA 0.065 55.845 55.803 -0.039 0.000 0.943 82 Q CB 0.269 28.853 28.738 -0.256 0.000 1.064 82 Q HN 0.665 nan 8.270 nan 0.000 0.511 83 S N -0.100 115.679 115.700 0.132 0.000 2.562 83 S HA 0.513 4.983 4.470 0.000 0.000 0.275 83 S C 1.031 175.608 174.600 -0.039 0.000 1.281 83 S CA -0.016 58.217 58.200 0.056 0.000 1.045 83 S CB 1.440 64.654 63.200 0.024 0.000 0.962 83 S HN 0.493 nan 8.310 nan 0.000 0.503 84 G N 0.907 109.659 108.800 -0.080 0.000 2.176 84 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 84 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 84 G C -0.390 174.330 174.900 -0.300 0.000 0.979 84 G CA -0.434 44.532 45.100 -0.222 0.000 0.641 84 G HN 0.651 nan 8.290 nan 0.000 0.530 85 W N 0.719 122.018 121.300 -0.003 0.000 2.478 85 W HA 0.628 5.288 4.660 0.000 0.000 0.318 85 W C 0.689 177.215 176.519 0.012 0.000 1.062 85 W CA -0.807 56.540 57.345 0.003 0.000 1.210 85 W CB 1.198 30.638 29.460 -0.032 0.000 1.325 85 W HN -0.078 nan 8.180 nan 0.000 0.496 86 D N 1.399 121.983 120.400 0.307 0.000 2.264 86 D HA -0.083 4.557 4.640 0.000 0.000 0.208 86 D C 0.228 176.634 176.300 0.177 0.000 0.966 86 D CA 1.448 55.571 54.000 0.204 0.000 0.864 86 D CB 0.362 41.285 40.800 0.205 0.000 0.933 86 D HN 0.240 nan 8.370 nan 0.000 0.499 87 K N -1.301 119.215 120.400 0.194 0.000 2.589 87 K HA 0.225 4.545 4.320 0.000 0.000 0.265 87 K C -1.703 174.893 176.600 -0.006 0.000 0.935 87 K CA -0.398 55.946 56.287 0.095 0.000 0.850 87 K CB 1.804 34.375 32.500 0.120 0.000 1.372 87 K HN -0.290 nan 8.250 nan 0.000 0.420 88 T N 3.090 117.584 114.554 -0.099 0.000 2.991 88 T HA 0.231 4.581 4.350 0.000 0.000 0.347 88 T C -1.011 173.550 174.700 -0.230 0.000 1.122 88 T CA -0.791 61.154 62.100 -0.258 0.000 1.062 88 T CB 0.556 69.204 68.868 -0.367 0.000 1.043 88 T HN 0.565 nan 8.240 nan 0.000 0.491 89 E N 1.878 121.921 120.200 -0.263 0.000 2.299 89 E HA 0.808 5.158 4.350 0.000 0.000 0.260 89 E C 0.414 176.679 176.600 -0.559 0.000 0.944 89 E CA -1.302 54.936 56.400 -0.270 0.000 0.815 89 E CB 1.782 31.426 29.700 -0.094 0.000 1.252 89 E HN 0.691 nan 8.360 nan 0.000 0.418 90 G N 0.392 108.891 108.800 -0.502 0.000 2.627 90 G HA2 -0.233 3.728 3.960 0.000 0.000 0.214 90 G HA3 -0.233 3.728 3.960 0.000 0.000 0.214 90 G C -0.355 174.405 174.900 -0.233 0.000 1.331 90 G CA -0.226 44.536 45.100 -0.563 0.000 0.891 90 G HN 0.465 nan 8.290 nan 0.000 0.539 91 S N 0.527 116.143 115.700 -0.140 0.000 3.697 91 S HA 0.309 4.779 4.470 0.000 0.000 0.207 91 S C 0.156 174.731 174.600 -0.041 0.000 1.459 91 S CA 0.029 58.198 58.200 -0.051 0.000 1.122 91 S CB -0.373 62.819 63.200 -0.013 0.000 1.311 91 S HN 0.743 nan 8.310 nan 0.000 0.487 92 Y N 2.384 122.586 120.300 -0.164 0.000 2.620 92 Y HA 0.253 4.803 4.550 0.000 0.000 0.330 92 Y C 0.418 176.266 175.900 -0.087 0.000 1.186 92 Y CA 0.323 58.336 58.100 -0.145 0.000 1.467 92 Y CB 0.351 38.708 38.460 -0.171 0.000 1.262 92 Y HN 0.286 nan 8.280 nan 0.000 0.550 93 S N 3.346 118.658 115.700 -0.645 0.000 2.536 93 S HA 0.401 4.871 4.470 0.000 0.000 0.298 93 S C 0.256 174.459 174.600 -0.662 0.000 1.083 93 S CA -0.539 57.394 58.200 -0.445 0.000 0.995 93 S CB 1.754 64.809 63.200 -0.241 0.000 1.058 93 S HN 0.820 nan 8.310 nan 0.000 0.488 94 S N 1.410 116.949 115.700 -0.268 0.000 2.470 94 S HA 0.002 4.473 4.470 0.000 0.000 0.222 94 S C 1.657 176.194 174.600 -0.106 0.000 1.024 94 S CA 1.010 59.132 58.200 -0.131 0.000 0.931 94 S CB -0.035 63.192 63.200 0.045 0.000 0.791 94 S HN 0.938 nan 8.310 nan 0.000 0.513 95 T N 0.991 115.484 114.554 -0.101 0.000 3.272 95 T HA 0.264 4.614 4.350 0.000 0.000 0.250 95 T C 0.399 175.044 174.700 -0.092 0.000 1.082 95 T CA -0.317 61.738 62.100 -0.075 0.000 0.968 95 T CB -0.828 68.008 68.868 -0.053 0.000 1.015 95 T HN 0.135 nan 8.240 nan 0.000 0.563 96 V N -1.930 117.908 119.914 -0.126 0.000 2.834 96 V HA 0.897 5.018 4.120 0.000 0.000 0.313 96 V C 1.689 177.719 176.094 -0.107 0.000 1.060 96 V CA -0.696 61.531 62.300 -0.122 0.000 0.989 96 V CB 0.592 32.329 31.823 -0.144 0.000 1.041 96 V HN 0.183 nan 8.190 nan 0.000 0.459 97 A N 1.171 123.925 122.820 -0.110 0.000 1.841 97 A HA 0.053 4.373 4.320 0.000 0.000 0.214 97 A C 1.165 178.691 177.584 -0.097 0.000 1.195 97 A CA 1.846 53.820 52.037 -0.105 0.000 0.611 97 A CB -0.434 18.486 19.000 -0.132 0.000 0.835 97 A HN 1.003 nan 8.150 nan 0.000 0.443 98 E N -0.808 119.319 120.200 -0.122 0.000 2.339 98 E HA 0.452 4.802 4.350 0.000 0.000 0.262 98 E C -1.015 175.564 176.600 -0.034 0.000 0.934 98 E CA -0.395 55.941 56.400 -0.106 0.000 0.802 98 E CB 1.303 30.830 29.700 -0.287 0.000 1.275 98 E HN 0.477 nan 8.360 nan 0.000 0.427 99 D N -0.416 120.039 120.400 0.092 0.000 2.469 99 D HA 0.310 4.950 4.640 0.000 0.000 0.278 99 D C 1.011 177.477 176.300 0.276 0.000 1.231 99 D CA -0.306 53.787 54.000 0.154 0.000 1.075 99 D CB 0.130 41.046 40.800 0.193 0.000 1.121 99 D HN 0.457 nan 8.370 nan 0.000 0.571 100 G N -2.501 106.436 108.800 0.228 0.000 2.712 100 G HA2 0.299 4.260 3.960 0.000 0.000 0.212 100 G HA3 0.299 4.260 3.960 0.000 0.000 0.212 100 G C 1.199 176.269 174.900 0.283 0.000 1.142 100 G CA 0.008 45.256 45.100 0.248 0.000 0.789 100 G HN 1.094 nan 8.290 nan 0.000 0.535 101 G N -1.002 107.905 108.800 0.178 0.000 2.225 101 G HA2 -0.202 3.758 3.960 0.000 0.000 0.267 101 G HA3 -0.202 3.758 3.960 0.000 0.000 0.267 101 G C 0.023 174.852 174.900 -0.118 0.000 1.024 101 G CA 0.407 45.373 45.100 -0.225 0.000 0.784 101 G HN 0.796 nan 8.290 nan 0.000 0.507 102 V N -0.145 119.803 119.914 0.058 0.000 2.495 102 V HA 0.904 5.024 4.120 0.000 0.000 0.298 102 V C 0.381 176.581 176.094 0.176 0.000 1.031 102 V CA -0.060 62.308 62.300 0.113 0.000 0.871 102 V CB 1.625 33.531 31.823 0.138 0.000 0.988 102 V HN 1.369 nan 8.190 nan 0.000 0.432 103 A N 5.362 128.303 122.820 0.201 0.000 2.572 103 A HA 0.935 5.255 4.320 0.000 0.000 0.295 103 A C -1.332 176.382 177.584 0.217 0.000 1.072 103 A CA -0.539 51.635 52.037 0.229 0.000 0.691 103 A CB 1.585 20.701 19.000 0.194 0.000 1.291 103 A HN 0.702 nan 8.150 nan 0.000 0.404 104 I N 1.700 122.374 120.570 0.173 0.000 2.436 104 I HA 0.533 4.703 4.170 0.000 0.000 0.289 104 I C -0.078 176.093 176.117 0.090 0.000 1.010 104 I CA -1.004 60.354 61.300 0.096 0.000 1.098 104 I CB 1.964 40.012 38.000 0.080 0.000 1.266 104 I HN 0.632 nan 8.210 nan 0.000 0.434 105 V N 2.352 122.294 119.914 0.046 0.000 3.096 105 V HA 0.897 5.017 4.120 0.000 0.000 0.319 105 V C -0.326 175.811 176.094 0.071 0.000 1.103 105 V CA -0.420 61.929 62.300 0.083 0.000 1.016 105 V CB 1.905 33.794 31.823 0.110 0.000 1.090 105 V HN 0.782 nan 8.190 nan 0.000 0.449 106 S N 0.328 116.174 115.700 0.245 0.000 2.548 106 S HA 0.403 4.873 4.470 0.000 0.000 0.278 106 S C 0.134 174.987 174.600 0.422 0.000 1.150 106 S CA -0.158 58.224 58.200 0.304 0.000 0.907 106 S CB 2.008 65.307 63.200 0.166 0.000 1.108 106 S HN 1.084 nan 8.310 nan 0.000 0.459 107 K N 2.416 123.064 120.400 0.414 0.000 2.155 107 K HA 0.119 4.439 4.320 0.000 0.000 0.203 107 K C -0.300 176.260 176.600 -0.067 0.000 1.052 107 K CA 1.168 57.535 56.287 0.134 0.000 0.948 107 K CB -0.056 32.457 32.500 0.022 0.000 0.728 107 K HN 0.667 nan 8.250 nan 0.000 0.448 108 Y N 0.481 120.707 120.300 -0.124 0.000 2.453 108 Y HA 0.326 4.877 4.550 0.000 0.000 0.326 108 Y C -2.124 173.319 175.900 -0.762 0.000 1.186 108 Y CA -3.395 54.488 58.100 -0.362 0.000 1.200 108 Y CB 0.749 39.082 38.460 -0.212 0.000 1.247 108 Y HN -0.061 nan 8.280 nan 0.000 0.482 109 P HA 0.042 nan 4.420 nan 0.000 0.268 109 P C -0.675 176.443 177.300 -0.304 0.000 1.204 109 P CA 0.394 62.890 63.100 -1.006 0.000 0.768 109 P CB 0.404 31.841 31.700 -0.438 0.000 0.842 110 I N 4.089 124.623 120.570 -0.060 0.000 2.281 110 I HA 0.118 4.289 4.170 0.000 0.000 0.293 110 I C 1.451 177.593 176.117 0.042 0.000 1.085 110 I CA -0.047 61.263 61.300 0.017 0.000 1.257 110 I CB 0.448 38.498 38.000 0.083 0.000 1.430 110 I HN 0.312 nan 8.210 nan 0.000 0.489 111 K N 4.010 124.417 120.400 0.011 0.000 2.296 111 K HA 0.044 4.364 4.320 0.000 0.000 0.200 111 K C 0.493 177.144 176.600 0.085 0.000 1.048 111 K CA 0.790 57.103 56.287 0.044 0.000 0.966 111 K CB 0.342 32.859 32.500 0.027 0.000 0.754 111 K HN 0.554 nan 8.250 nan 0.000 0.466 112 E N 0.930 121.188 120.200 0.097 0.000 2.335 112 E HA 0.121 4.471 4.350 0.000 0.000 0.280 112 E C -1.843 174.871 176.600 0.190 0.000 0.918 112 E CA -0.737 55.770 56.400 0.177 0.000 0.765 112 E CB 1.364 31.228 29.700 0.274 0.000 1.218 112 E HN -0.039 nan 8.360 nan 0.000 0.425 113 K N 4.729 125.284 120.400 0.258 0.000 2.471 113 K HA 0.624 4.944 4.320 0.000 0.000 0.252 113 K C -0.862 176.061 176.600 0.538 0.000 0.938 113 K CA -0.763 55.742 56.287 0.364 0.000 0.796 113 K CB 1.583 34.243 32.500 0.268 0.000 1.161 113 K HN 0.358 nan 8.250 nan 0.000 0.425 114 I N 2.697 123.593 120.570 0.544 0.000 2.619 114 I HA 0.170 4.340 4.170 0.000 0.000 0.292 114 I C -0.697 175.356 176.117 -0.105 0.000 1.100 114 I CA -0.932 60.553 61.300 0.308 0.000 1.043 114 I CB 2.653 40.883 38.000 0.384 0.000 1.239 114 I HN 0.754 nan 8.210 nan 0.000 0.420 115 Q N 5.116 124.555 119.800 -0.602 0.000 2.297 115 Q HA 0.573 4.913 4.340 0.000 0.000 0.268 115 Q C -1.240 174.322 176.000 -0.731 0.000 1.045 115 Q CA -0.758 54.462 55.803 -0.971 0.000 0.861 115 Q CB 2.946 30.654 28.738 -1.716 0.000 1.344 115 Q HN 0.581 nan 8.270 nan 0.000 0.452 116 H N 0.930 119.404 119.070 -0.994 0.000 3.017 116 H HA 0.343 4.899 4.556 0.000 0.000 0.340 116 H C -1.887 172.939 175.328 -0.836 0.000 1.014 116 H CA -0.454 55.011 56.048 -0.972 0.000 1.341 116 H CB 1.827 30.576 29.762 -1.688 0.000 1.739 116 H HN 0.556 nan 8.280 nan 0.000 0.506 117 V N 6.573 126.176 119.914 -0.519 0.000 2.407 117 V HA 0.152 4.272 4.120 0.000 0.000 0.278 117 V C 0.253 176.280 176.094 -0.113 0.000 1.037 117 V CA -0.518 61.595 62.300 -0.312 0.000 0.900 117 V CB 0.291 32.008 31.823 -0.177 0.000 0.983 117 V HN 0.461 nan 8.190 nan 0.000 0.459 118 F N 3.900 123.919 119.950 0.115 0.000 2.602 118 F HA 0.116 4.643 4.527 0.000 0.000 0.367 118 F C 1.565 177.414 175.800 0.083 0.000 1.126 118 F CA 0.026 58.127 58.000 0.168 0.000 1.321 118 F CB 0.277 39.347 39.000 0.118 0.000 1.094 118 F HN 0.497 nan 8.300 nan 0.000 0.594 119 K N 0.634 121.221 120.400 0.312 0.000 2.186 119 K HA 0.033 4.353 4.320 0.000 0.000 0.202 119 K C 0.393 177.067 176.600 0.125 0.000 1.052 119 K CA 0.737 57.119 56.287 0.159 0.000 0.965 119 K CB 0.006 32.588 32.500 0.138 0.000 0.746 119 K HN 0.492 nan 8.250 nan 0.000 0.457 120 S N 0.327 116.105 115.700 0.130 0.000 2.585 120 S HA 0.582 5.052 4.470 0.000 0.000 0.277 120 S C 0.028 174.675 174.600 0.078 0.000 1.241 120 S CA -0.863 57.379 58.200 0.071 0.000 1.041 120 S CB 1.936 65.144 63.200 0.012 0.000 0.987 120 S HN 0.337 nan 8.310 nan 0.000 0.512 121 G N -0.063 108.778 108.800 0.068 0.000 2.761 121 G HA2 0.471 4.432 3.960 0.000 0.000 0.296 121 G HA3 0.471 4.432 3.960 0.000 0.000 0.296 121 G C -1.132 173.815 174.900 0.079 0.000 1.416 121 G CA -0.503 44.639 45.100 0.070 0.000 1.105 121 G HN 0.855 nan 8.290 nan 0.000 0.565 122 c N 1.259 119.908 118.600 0.081 0.000 2.382 122 c HA 0.833 5.403 4.570 0.000 0.000 0.363 122 c C 1.570 175.716 174.090 0.094 0.000 1.213 122 c CA 0.568 56.959 56.329 0.103 0.000 2.363 122 c CB 0.256 42.834 42.510 0.113 0.000 2.397 122 c HN 1.186 nan 8.230 nan 0.000 0.573 123 G N 2.173 111.032 108.800 0.099 0.000 2.583 123 G HA2 0.182 4.142 3.960 0.000 0.000 0.230 123 G HA3 0.182 4.142 3.960 0.000 0.000 0.230 123 G C 0.319 175.378 174.900 0.264 0.000 1.249 123 G CA 0.844 46.035 45.100 0.151 0.000 0.857 123 G HN 1.114 nan 8.290 nan 0.000 0.569 124 F N -0.559 119.384 119.950 -0.010 0.000 2.574 124 F HA -0.276 4.251 4.527 0.000 0.000 0.630 124 F C 1.712 177.493 175.800 -0.032 0.000 0.496 124 F CA 2.215 60.206 58.000 -0.015 0.000 0.836 124 F CB -0.744 38.255 39.000 -0.002 0.000 1.679 124 F HN 0.552 nan 8.300 nan 0.000 0.260 125 D N -0.384 120.108 120.400 0.154 0.000 2.367 125 D HA 0.044 4.684 4.640 0.000 0.000 0.207 125 D C 1.675 177.996 176.300 0.034 0.000 1.034 125 D CA 1.045 55.085 54.000 0.067 0.000 0.861 125 D CB -0.197 40.641 40.800 0.064 0.000 0.943 125 D HN 0.509 nan 8.370 nan 0.000 0.515 126 N N -0.040 118.681 118.700 0.036 0.000 2.325 126 N HA -0.108 4.633 4.740 0.000 0.000 0.182 126 N C 0.299 175.798 175.510 -0.019 0.000 1.088 126 N CA 0.187 53.251 53.050 0.024 0.000 0.879 126 N CB 0.030 38.542 38.487 0.042 0.000 0.983 126 N HN -0.148 nan 8.380 nan 0.000 0.471 127 D N 1.247 121.616 120.400 -0.051 0.000 2.977 127 D HA 0.068 4.708 4.640 0.000 0.000 0.241 127 D C -0.647 175.591 176.300 -0.105 0.000 1.206 127 D CA 0.036 53.980 54.000 -0.094 0.000 0.902 127 D CB -0.563 40.149 40.800 -0.145 0.000 1.131 127 D HN 0.406 nan 8.370 nan 0.000 0.447 128 S N -0.551 115.102 115.700 -0.079 0.000 2.615 128 S HA 0.300 4.770 4.470 0.000 0.000 0.268 128 S C -0.452 174.115 174.600 -0.056 0.000 1.146 128 S CA -1.052 57.100 58.200 -0.079 0.000 0.818 128 S CB 0.710 63.861 63.200 -0.082 0.000 1.111 128 S HN -0.035 nan 8.310 nan 0.000 0.465 129 N N 1.202 119.868 118.700 -0.056 0.000 2.575 129 N HA 0.261 5.001 4.740 0.000 0.000 0.275 129 N C -0.666 174.832 175.510 -0.021 0.000 1.202 129 N CA -0.135 52.870 53.050 -0.075 0.000 0.945 129 N CB 0.019 38.423 38.487 -0.138 0.000 1.247 129 N HN 0.486 nan 8.380 nan 0.000 0.510 130 K N -0.070 120.362 120.400 0.054 0.000 2.436 130 K HA 0.342 4.662 4.320 0.000 0.000 0.275 130 K C 0.889 177.441 176.600 -0.081 0.000 0.999 130 K CA 0.141 56.492 56.287 0.106 0.000 0.980 130 K CB 0.650 33.273 32.500 0.204 0.000 0.919 130 K HN 0.328 nan 8.250 nan 0.000 0.484 131 G N 1.511 110.087 108.800 -0.373 0.000 2.435 131 G HA2 0.377 4.337 3.960 0.000 0.000 0.228 131 G HA3 0.377 4.337 3.960 0.000 0.000 0.228 131 G C -1.812 172.668 174.900 -0.700 0.000 1.198 131 G CA -0.762 43.553 45.100 -1.309 0.000 0.948 131 G HN 0.547 nan 8.290 nan 0.000 0.487 132 F N -0.977 118.606 119.950 -0.610 0.000 2.626 132 F HA 0.857 5.384 4.527 0.000 0.000 0.311 132 F C -0.994 174.667 175.800 -0.233 0.000 1.088 132 F CA -1.491 56.339 58.000 -0.284 0.000 0.949 132 F CB 1.917 40.793 39.000 -0.207 0.000 1.322 132 F HN 0.406 nan 8.300 nan 0.000 0.461 133 V N 2.678 122.654 119.914 0.103 0.000 2.448 133 V HA 0.349 4.469 4.120 0.000 0.000 0.295 133 V C -1.284 174.978 176.094 0.281 0.000 1.025 133 V CA -0.764 61.587 62.300 0.085 0.000 0.859 133 V CB 1.356 33.305 31.823 0.210 0.000 0.988 133 V HN 0.845 nan 8.190 nan 0.000 0.431 134 Y N 4.164 124.557 120.300 0.155 0.000 2.360 134 Y HA 0.720 5.270 4.550 0.000 0.000 0.337 134 Y C 0.199 176.267 175.900 0.281 0.000 1.039 134 Y CA -0.403 57.851 58.100 0.257 0.000 1.109 134 Y CB 1.931 40.596 38.460 0.342 0.000 1.201 134 Y HN 0.731 nan 8.280 nan 0.000 0.458 135 T N 3.887 118.091 114.554 -0.585 0.000 2.881 135 T HA 0.337 4.687 4.350 0.000 0.000 0.290 135 T C -1.288 172.987 174.700 -0.709 0.000 1.000 135 T CA -1.155 60.650 62.100 -0.492 0.000 0.978 135 T CB 1.430 70.220 68.868 -0.129 0.000 0.997 135 T HN 0.768 nan 8.240 nan 0.000 0.443 136 K N 4.137 124.253 120.400 -0.474 0.000 2.234 136 K HA 0.577 4.897 4.320 0.000 0.000 0.277 136 K C -0.961 175.506 176.600 -0.221 0.000 1.038 136 K CA -0.791 55.315 56.287 -0.302 0.000 0.888 136 K CB 0.524 33.038 32.500 0.023 0.000 1.091 136 K HN 0.691 nan 8.250 nan 0.000 0.467 137 I N 3.046 123.455 120.570 -0.268 0.000 2.530 137 I HA 0.208 4.378 4.170 0.000 0.000 0.297 137 I C -0.412 175.602 176.117 -0.172 0.000 1.011 137 I CA -0.843 60.351 61.300 -0.176 0.000 1.107 137 I CB 2.069 39.979 38.000 -0.149 0.000 1.285 137 I HN 0.674 nan 8.210 nan 0.000 0.436 138 E N 6.555 126.683 120.200 -0.120 0.000 2.073 138 E HA 0.257 4.607 4.350 0.000 0.000 0.269 138 E C -0.914 175.650 176.600 -0.059 0.000 0.917 138 E CA -0.704 55.644 56.400 -0.087 0.000 0.757 138 E CB 1.010 30.681 29.700 -0.048 0.000 1.111 138 E HN 0.439 nan 8.360 nan 0.000 0.410 139 K N 4.488 124.810 120.400 -0.130 0.000 2.358 139 K HA 0.262 4.582 4.320 0.000 0.000 0.260 139 K C -0.668 175.888 176.600 -0.074 0.000 0.956 139 K CA -0.387 55.779 56.287 -0.201 0.000 0.834 139 K CB 0.487 32.573 32.500 -0.691 0.000 1.102 139 K HN 0.706 nan 8.250 nan 0.000 0.431 140 N N 3.560 122.290 118.700 0.050 0.000 2.725 140 N HA -0.266 4.474 4.740 0.000 0.000 0.251 140 N C 0.523 176.042 175.510 0.015 0.000 1.031 140 N CA 0.462 53.537 53.050 0.042 0.000 0.720 140 N CB -0.882 37.620 38.487 0.026 0.000 0.930 140 N HN 1.099 nan 8.380 nan 0.000 0.543 141 G N -0.917 107.892 108.800 0.015 0.000 2.347 141 G HA2 -0.391 3.569 3.960 0.000 0.000 0.247 141 G HA3 -0.391 3.569 3.960 0.000 0.000 0.247 141 G C 0.174 175.075 174.900 0.002 0.000 1.037 141 G CA 0.947 46.054 45.100 0.011 0.000 0.622 141 G HN 0.454 nan 8.290 nan 0.000 0.521 142 K N 0.789 121.183 120.400 -0.010 0.000 2.118 142 K HA 0.439 4.759 4.320 0.000 0.000 0.264 142 K C -0.063 176.518 176.600 -0.032 0.000 1.000 142 K CA -0.480 55.802 56.287 -0.009 0.000 0.929 142 K CB 0.718 33.214 32.500 -0.006 0.000 1.021 142 K HN 0.333 nan 8.250 nan 0.000 0.463 143 N N 0.474 119.164 118.700 -0.015 0.000 2.456 143 N HA 0.321 5.061 4.740 0.000 0.000 0.288 143 N C -1.441 174.011 175.510 -0.098 0.000 1.059 143 N CA -0.488 52.517 53.050 -0.076 0.000 0.946 143 N CB 1.610 40.085 38.487 -0.021 0.000 1.150 143 N HN 0.088 nan 8.380 nan 0.000 0.479 144 V N 2.887 122.653 119.914 -0.246 0.000 3.078 144 V HA 0.433 4.553 4.120 0.000 0.000 0.311 144 V C -1.470 174.417 176.094 -0.346 0.000 1.138 144 V CA -0.537 61.687 62.300 -0.127 0.000 1.007 144 V CB 2.086 33.908 31.823 -0.002 0.000 1.045 144 V HN 0.738 nan 8.190 nan 0.000 0.432 145 H N 3.517 122.656 119.070 0.115 0.000 2.689 145 H HA 0.597 5.154 4.556 0.000 0.000 0.346 145 H C -1.376 174.036 175.328 0.140 0.000 1.037 145 H CA -0.477 55.618 56.048 0.079 0.000 1.234 145 H CB 2.072 31.938 29.762 0.174 0.000 1.572 145 H HN 0.442 nan 8.280 nan 0.000 0.524 146 V N 5.371 125.352 119.914 0.113 0.000 2.487 146 V HA 0.336 4.456 4.120 0.000 0.000 0.298 146 V C 0.155 176.328 176.094 0.132 0.000 1.028 146 V CA -0.553 61.826 62.300 0.132 0.000 0.860 146 V CB 2.069 33.899 31.823 0.012 0.000 0.991 146 V HN 0.601 nan 8.190 nan 0.000 0.427 147 I N 3.985 124.675 120.570 0.199 0.000 2.382 147 I HA 0.568 4.738 4.170 0.000 0.000 0.286 147 I C 0.756 176.978 176.117 0.175 0.000 1.002 147 I CA -0.230 61.202 61.300 0.220 0.000 1.135 147 I CB 1.774 39.891 38.000 0.194 0.000 1.288 147 I HN 0.730 nan 8.210 nan 0.000 0.448 148 G N 3.264 112.171 108.800 0.180 0.000 2.389 148 G HA2 0.605 4.565 3.960 0.000 0.000 0.317 148 G HA3 0.605 4.565 3.960 0.000 0.000 0.317 148 G C -0.689 174.340 174.900 0.215 0.000 1.137 148 G CA -0.187 45.010 45.100 0.162 0.000 0.870 148 G HN 0.479 nan 8.290 nan 0.000 0.496 149 T N -1.205 113.484 114.554 0.224 0.000 2.821 149 T HA 0.512 4.862 4.350 0.000 0.000 0.306 149 T C -1.758 173.147 174.700 0.343 0.000 1.313 149 T CA -0.728 61.551 62.100 0.298 0.000 1.012 149 T CB 1.627 70.716 68.868 0.370 0.000 1.298 149 T HN 0.717 nan 8.240 nan 0.000 0.502 150 H N 2.242 121.467 119.070 0.258 0.000 3.177 150 H HA 0.423 4.980 4.556 0.000 0.000 0.314 150 H C 0.173 175.694 175.328 0.322 0.000 1.059 150 H CA -0.554 55.632 56.048 0.230 0.000 1.515 150 H CB 0.989 30.845 29.762 0.157 0.000 1.672 150 H HN 0.919 nan 8.280 nan 0.000 0.514 151 T N 1.075 115.754 114.554 0.208 0.000 2.729 151 T HA 0.012 4.362 4.350 0.000 0.000 0.298 151 T C 0.645 175.283 174.700 -0.103 0.000 1.013 151 T CA -0.788 61.347 62.100 0.060 0.000 0.957 151 T CB 0.973 69.819 68.868 -0.037 0.000 1.130 151 T HN 0.570 nan 8.240 nan 0.000 0.526 152 Q N 0.779 120.508 119.800 -0.118 0.000 2.269 152 Q HA 0.185 4.526 4.340 0.000 0.000 0.300 152 Q C -0.425 175.533 176.000 -0.070 0.000 1.070 152 Q CA 0.449 56.200 55.803 -0.087 0.000 0.957 152 Q CB -0.156 28.531 28.738 -0.085 0.000 1.131 152 Q HN 0.686 nan 8.270 nan 0.000 0.377 153 S N 3.645 119.310 115.700 -0.059 0.000 2.601 153 S HA 0.152 4.622 4.470 0.000 0.000 0.271 153 S C -0.636 173.945 174.600 -0.031 0.000 1.305 153 S CA -0.726 57.456 58.200 -0.030 0.000 1.022 153 S CB 0.596 63.799 63.200 0.004 0.000 0.940 153 S HN 0.666 nan 8.310 nan 0.000 0.525 154 E N 2.023 122.190 120.200 -0.055 0.000 2.292 154 E HA 0.080 4.430 4.350 0.000 0.000 0.265 154 E C -0.813 175.755 176.600 -0.053 0.000 1.093 154 E CA 0.133 56.499 56.400 -0.057 0.000 0.922 154 E CB 0.287 29.934 29.700 -0.089 0.000 1.001 154 E HN 0.296 nan 8.360 nan 0.000 0.444 155 D N 1.248 121.628 120.400 -0.033 0.000 2.498 155 D HA 0.176 4.816 4.640 0.000 0.000 0.247 155 D C 0.420 176.683 176.300 -0.062 0.000 1.070 155 D CA -0.590 53.381 54.000 -0.048 0.000 0.842 155 D CB 1.825 42.610 40.800 -0.025 0.000 1.361 155 D HN 0.130 nan 8.370 nan 0.000 0.484 156 S N 2.290 117.931 115.700 -0.097 0.000 2.356 156 S HA -0.143 4.327 4.470 0.000 0.000 0.223 156 S C 1.795 176.340 174.600 -0.092 0.000 1.032 156 S CA 0.727 58.875 58.200 -0.087 0.000 1.005 156 S CB 0.020 63.160 63.200 -0.100 0.000 0.867 156 S HN 0.483 nan 8.310 nan 0.000 0.449 157 R N 0.885 121.297 120.500 -0.146 0.000 2.096 157 R HA -0.041 4.299 4.340 0.000 0.000 0.240 157 R C 1.120 177.397 176.300 -0.038 0.000 1.139 157 R CA 0.463 56.510 56.100 -0.089 0.000 0.952 157 R CB -1.789 28.473 30.300 -0.063 0.000 0.854 157 R HN 0.373 nan 8.270 nan 0.000 0.436 158 c N 1.675 120.262 118.600 -0.023 0.000 2.563 158 c HA 0.141 4.711 4.570 0.000 0.000 0.411 158 c C 1.565 175.636 174.090 -0.031 0.000 1.386 158 c CA -0.781 55.543 56.329 -0.008 0.000 1.703 158 c CB -0.596 41.936 42.510 0.037 0.000 2.596 158 c HN 0.471 nan 8.230 nan 0.000 0.605 159 G N 2.997 111.734 108.800 -0.104 0.000 2.391 159 G HA2 0.389 4.349 3.960 0.000 0.000 0.234 159 G HA3 0.389 4.349 3.960 0.000 0.000 0.234 159 G C 0.345 175.244 174.900 -0.002 0.000 1.284 159 G CA 0.112 45.145 45.100 -0.111 0.000 0.873 159 G HN 1.365 nan 8.290 nan 0.000 0.549 160 A N 1.369 124.192 122.820 0.006 0.000 2.537 160 A HA 0.518 4.838 4.320 0.000 0.000 0.260 160 A C 1.686 179.308 177.584 0.062 0.000 1.082 160 A CA 1.172 53.225 52.037 0.028 0.000 0.765 160 A CB -0.537 18.472 19.000 0.015 0.000 1.019 160 A HN 2.602 nan 8.150 nan 0.000 0.507 161 G N 1.760 110.598 108.800 0.064 0.000 2.213 161 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 161 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 161 G C 0.826 175.774 174.900 0.079 0.000 0.992 161 G CA 0.861 45.997 45.100 0.060 0.000 0.632 161 G HN 0.895 nan 8.290 nan 0.000 0.511 162 H N 1.055 120.115 119.070 -0.017 0.000 2.423 162 H HA 0.106 4.662 4.556 0.000 0.000 0.297 162 H C 2.332 177.643 175.328 -0.028 0.000 1.075 162 H CA 1.884 57.920 56.048 -0.020 0.000 1.342 162 H CB -0.022 29.733 29.762 -0.013 0.000 1.395 162 H HN 0.494 nan 8.280 nan 0.000 0.530 163 D N -0.011 120.430 120.400 0.068 0.000 2.269 163 D HA -0.253 4.387 4.640 0.000 0.000 0.191 163 D C 2.226 178.500 176.300 -0.043 0.000 1.007 163 D CA 1.771 55.775 54.000 0.006 0.000 0.855 163 D CB -0.318 40.480 40.800 -0.003 0.000 0.979 163 D HN 0.283 nan 8.370 nan 0.000 0.452 164 R N 0.669 121.142 120.500 -0.044 0.000 2.073 164 R HA -0.096 4.244 4.340 0.000 0.000 0.234 164 R C 2.097 178.335 176.300 -0.104 0.000 1.134 164 R CA 1.377 57.438 56.100 -0.065 0.000 0.952 164 R CB 0.025 30.298 30.300 -0.044 0.000 0.850 164 R HN 0.099 nan 8.270 nan 0.000 0.433 165 K N 0.152 120.471 120.400 -0.134 0.000 2.063 165 K HA -0.147 4.173 4.320 0.000 0.000 0.208 165 K C 2.098 178.578 176.600 -0.201 0.000 1.048 165 K CA 1.758 57.934 56.287 -0.185 0.000 0.928 165 K CB -0.135 32.201 32.500 -0.273 0.000 0.713 165 K HN 0.276 nan 8.250 nan 0.000 0.442 166 I N 0.444 120.886 120.570 -0.213 0.000 2.286 166 I HA -0.241 3.929 4.170 0.000 0.000 0.245 166 I C 2.429 178.432 176.117 -0.190 0.000 1.104 166 I CA 0.974 62.167 61.300 -0.177 0.000 1.397 166 I CB -0.202 37.726 38.000 -0.120 0.000 1.072 166 I HN 0.158 nan 8.210 nan 0.000 0.417 167 R N 0.770 121.166 120.500 -0.173 0.000 2.103 167 R HA -0.211 4.129 4.340 0.000 0.000 0.242 167 R C 2.418 178.595 176.300 -0.205 0.000 1.142 167 R CA 1.705 57.686 56.100 -0.199 0.000 0.960 167 R CB -0.487 29.733 30.300 -0.133 0.000 0.858 167 R HN 0.384 nan 8.270 nan 0.000 0.439 168 A N 1.354 124.076 122.820 -0.163 0.000 1.877 168 A HA -0.209 4.111 4.320 0.000 0.000 0.216 168 A C 1.942 179.437 177.584 -0.148 0.000 1.186 168 A CA 1.484 53.434 52.037 -0.146 0.000 0.620 168 A CB -0.426 18.502 19.000 -0.121 0.000 0.822 168 A HN 0.347 nan 8.150 nan 0.000 0.443 169 E N -0.422 119.691 120.200 -0.145 0.000 2.085 169 E HA -0.266 4.084 4.350 0.000 0.000 0.194 169 E C 2.292 178.810 176.600 -0.137 0.000 0.994 169 E CA 1.532 57.864 56.400 -0.113 0.000 0.801 169 E CB -0.258 29.388 29.700 -0.091 0.000 0.743 169 E HN 0.745 nan 8.360 nan 0.000 0.453 170 Q N -0.033 119.603 119.800 -0.274 0.000 2.124 170 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 170 Q C 2.232 178.033 176.000 -0.332 0.000 0.977 170 Q CA 1.330 56.811 55.803 -0.536 0.000 0.850 170 Q CB -0.049 27.973 28.738 -1.192 0.000 0.901 170 Q HN 0.351 nan 8.270 nan 0.000 0.429 171 M N 0.186 119.634 119.600 -0.253 0.000 2.156 171 M HA -0.142 4.338 4.480 0.000 0.000 0.264 171 M C 1.916 178.144 176.300 -0.120 0.000 1.067 171 M CA 1.396 56.597 55.300 -0.164 0.000 1.131 171 M CB -0.253 32.248 32.600 -0.165 0.000 1.368 171 M HN 0.021 nan 8.290 nan 0.000 0.416 172 K N 0.595 120.933 120.400 -0.102 0.000 2.103 172 K HA -0.170 4.150 4.320 0.000 0.000 0.207 172 K C 1.772 178.358 176.600 -0.023 0.000 1.048 172 K CA 1.334 57.583 56.287 -0.064 0.000 0.930 172 K CB -0.211 32.257 32.500 -0.053 0.000 0.716 172 K HN 0.422 nan 8.250 nan 0.000 0.444 173 E N 0.609 120.817 120.200 0.014 0.000 2.160 173 E HA -0.177 4.173 4.350 0.000 0.000 0.195 173 E C 1.968 178.568 176.600 -0.000 0.000 0.991 173 E CA 0.954 57.410 56.400 0.092 0.000 0.810 173 E CB -0.057 29.796 29.700 0.255 0.000 0.742 173 E HN 0.339 nan 8.360 nan 0.000 0.466 174 I N 0.776 121.263 120.570 -0.138 0.000 2.206 174 I HA -0.228 3.942 4.170 0.000 0.000 0.239 174 I C 2.703 178.697 176.117 -0.205 0.000 1.078 174 I CA 1.129 62.151 61.300 -0.463 0.000 1.367 174 I CB -0.448 37.246 38.000 -0.509 0.000 1.078 174 I HN 0.108 nan 8.210 nan 0.000 0.413 175 S N 0.128 115.750 115.700 -0.130 0.000 2.419 175 S HA -0.257 4.214 4.470 0.000 0.000 0.235 175 S C 1.612 176.191 174.600 -0.034 0.000 1.019 175 S CA 1.753 59.906 58.200 -0.079 0.000 0.982 175 S CB -0.475 62.675 63.200 -0.082 0.000 0.789 175 S HN 0.404 nan 8.310 nan 0.000 0.490 176 D N 0.828 121.224 120.400 -0.008 0.000 2.103 176 D HA -0.019 4.621 4.640 0.000 0.000 0.199 176 D C 1.538 177.863 176.300 0.042 0.000 0.978 176 D CA 0.844 54.856 54.000 0.020 0.000 0.829 176 D CB -0.478 40.351 40.800 0.048 0.000 0.981 176 D HN 0.431 nan 8.370 nan 0.000 0.464 177 F N 0.291 120.203 119.950 -0.064 0.000 2.202 177 F HA -0.181 4.346 4.527 0.000 0.000 0.301 177 F C 1.857 177.597 175.800 -0.101 0.000 1.082 177 F CA 1.045 59.023 58.000 -0.037 0.000 1.313 177 F CB -0.016 39.010 39.000 0.042 0.000 1.024 177 F HN -0.123 nan 8.300 nan 0.000 0.495 178 V N 0.517 120.411 119.914 -0.033 0.000 2.407 178 V HA -0.221 3.899 4.120 0.000 0.000 0.245 178 V C 2.291 178.296 176.094 -0.149 0.000 1.041 178 V CA 1.932 64.151 62.300 -0.135 0.000 1.040 178 V CB -0.556 31.223 31.823 -0.074 0.000 0.671 178 V HN 0.247 nan 8.190 nan 0.000 0.455 179 K N 0.475 120.827 120.400 -0.079 0.000 2.002 179 K HA -0.160 4.160 4.320 0.000 0.000 0.209 179 K C 2.079 178.618 176.600 -0.102 0.000 1.048 179 K CA 1.473 57.730 56.287 -0.049 0.000 0.930 179 K CB -0.248 32.232 32.500 -0.033 0.000 0.714 179 K HN 0.360 nan 8.250 nan 0.000 0.438 180 K N 0.820 121.134 120.400 -0.142 0.000 2.515 180 K HA -0.102 4.218 4.320 0.000 0.000 0.196 180 K C 1.717 178.173 176.600 -0.240 0.000 1.038 180 K CA 0.683 56.877 56.287 -0.155 0.000 0.967 180 K CB 0.096 32.524 32.500 -0.120 0.000 0.780 180 K HN -0.079 nan 8.250 nan 0.000 0.483 181 K N 1.046 121.230 120.400 -0.359 0.000 2.459 181 K HA -0.015 4.305 4.320 0.000 0.000 0.193 181 K C 0.051 176.515 176.600 -0.227 0.000 1.030 181 K CA 0.278 56.310 56.287 -0.426 0.000 1.026 181 K CB 0.051 32.117 32.500 -0.724 0.000 0.809 181 K HN -0.026 nan 8.250 nan 0.000 0.504 182 N N 0.795 119.408 118.700 -0.145 0.000 2.758 182 N HA -0.192 4.548 4.740 0.000 0.000 0.248 182 N C -1.188 174.300 175.510 -0.038 0.000 1.076 182 N CA 0.703 53.711 53.050 -0.071 0.000 0.696 182 N CB -1.273 37.175 38.487 -0.065 0.000 0.979 182 N HN 0.280 nan 8.380 nan 0.000 0.550 183 I N 0.820 121.379 120.570 -0.019 0.000 2.474 183 I HA 0.171 4.341 4.170 0.000 0.000 0.287 183 I C -1.575 174.608 176.117 0.111 0.000 1.048 183 I CA -1.487 59.809 61.300 -0.008 0.000 1.383 183 I CB 0.535 38.402 38.000 -0.221 0.000 1.412 183 I HN -0.072 nan 8.210 nan 0.000 0.531 184 P HA 0.049 nan 4.420 nan 0.000 0.264 184 P C 0.178 177.507 177.300 0.048 0.000 1.193 184 P CA -0.095 63.036 63.100 0.051 0.000 0.763 184 P CB 0.430 32.172 31.700 0.071 0.000 0.810 185 K N 1.969 122.316 120.400 -0.088 0.000 2.360 185 K HA -0.147 4.173 4.320 0.000 0.000 0.201 185 K C 0.990 177.564 176.600 -0.042 0.000 1.046 185 K CA 1.324 57.495 56.287 -0.193 0.000 0.940 185 K CB -0.168 32.203 32.500 -0.216 0.000 0.748 185 K HN 0.628 nan 8.250 nan 0.000 0.465 186 D N 0.555 120.964 120.400 0.016 0.000 2.342 186 D HA -0.020 4.620 4.640 0.000 0.000 0.221 186 D C -0.399 175.946 176.300 0.075 0.000 1.101 186 D CA 0.100 54.120 54.000 0.034 0.000 0.837 186 D CB 0.136 40.949 40.800 0.022 0.000 0.938 186 D HN 0.139 nan 8.370 nan 0.000 0.508 187 E N 0.088 120.365 120.200 0.129 0.000 2.212 187 E HA 0.330 4.680 4.350 0.000 0.000 0.268 187 E C -0.619 176.090 176.600 0.182 0.000 0.902 187 E CA -0.771 55.734 56.400 0.175 0.000 0.779 187 E CB 1.750 31.612 29.700 0.270 0.000 1.172 187 E HN -0.076 nan 8.360 nan 0.000 0.409 188 T N 1.243 115.881 114.554 0.140 0.000 2.907 188 T HA 0.225 4.575 4.350 0.000 0.000 0.298 188 T C -0.133 174.601 174.700 0.057 0.000 1.017 188 T CA -0.453 61.664 62.100 0.029 0.000 1.118 188 T CB 0.751 69.568 68.868 -0.085 0.000 0.948 188 T HN 0.102 nan 8.240 nan 0.000 0.531 189 V N 3.887 123.745 119.914 -0.093 0.000 2.349 189 V HA 0.308 4.428 4.120 0.000 0.000 0.284 189 V C -1.011 175.039 176.094 -0.075 0.000 1.014 189 V CA -0.927 61.348 62.300 -0.042 0.000 0.826 189 V CB 0.348 32.026 31.823 -0.240 0.000 1.009 189 V HN 0.801 nan 8.190 nan 0.000 0.431 190 Y N 5.060 125.407 120.300 0.078 0.000 2.299 190 Y HA 0.632 5.182 4.550 0.000 0.000 0.326 190 Y C 0.353 176.302 175.900 0.081 0.000 1.164 190 Y CA -0.372 57.770 58.100 0.070 0.000 1.234 190 Y CB 1.291 39.779 38.460 0.046 0.000 1.219 190 Y HN 0.431 nan 8.280 nan 0.000 0.497 191 I N 2.304 123.018 120.570 0.239 0.000 2.533 191 I HA 0.759 4.930 4.170 0.000 0.000 0.290 191 I C 0.088 176.323 176.117 0.197 0.000 1.056 191 I CA -0.514 60.897 61.300 0.186 0.000 1.057 191 I CB 2.160 40.242 38.000 0.138 0.000 1.240 191 I HN 0.752 nan 8.210 nan 0.000 0.423 192 G N 2.854 111.751 108.800 0.162 0.000 2.576 192 G HA2 0.759 4.720 3.960 0.000 0.000 0.290 192 G HA3 0.759 4.720 3.960 0.000 0.000 0.290 192 G C -0.925 174.057 174.900 0.137 0.000 1.442 192 G CA -0.152 45.028 45.100 0.133 0.000 0.792 192 G HN 1.072 nan 8.290 nan 0.000 0.491 193 G N -0.651 108.230 108.800 0.134 0.000 2.347 193 G HA2 0.408 4.368 3.960 0.000 0.000 0.341 193 G HA3 0.408 4.368 3.960 0.000 0.000 0.341 193 G C -1.411 173.598 174.900 0.183 0.000 1.287 193 G CA 0.002 45.182 45.100 0.133 0.000 0.984 193 G HN 1.050 nan 8.290 nan 0.000 0.526 194 D N 0.536 121.026 120.400 0.151 0.000 2.349 194 D HA 0.243 4.883 4.640 0.000 0.000 0.266 194 D C 1.620 178.117 176.300 0.329 0.000 1.293 194 D CA -0.045 54.075 54.000 0.199 0.000 0.926 194 D CB 0.205 41.039 40.800 0.057 0.000 1.090 194 D HN 0.386 nan 8.370 nan 0.000 0.502 195 L N 3.134 124.558 121.223 0.334 0.000 2.628 195 L HA 0.107 4.447 4.340 0.000 0.000 0.229 195 L C 0.684 177.678 176.870 0.206 0.000 1.137 195 L CA -0.309 54.692 54.840 0.269 0.000 0.909 195 L CB -0.411 41.801 42.059 0.255 0.000 1.137 195 L HN 0.425 nan 8.230 nan 0.000 0.470 196 N N 1.119 119.952 118.700 0.223 0.000 2.707 196 N HA -0.158 4.582 4.740 0.000 0.000 0.253 196 N C -0.802 174.779 175.510 0.118 0.000 0.998 196 N CA 0.506 53.637 53.050 0.134 0.000 0.751 196 N CB -0.913 37.618 38.487 0.073 0.000 0.920 196 N HN 0.083 nan 8.380 nan 0.000 0.539 197 V N 0.822 120.861 119.914 0.209 0.000 2.524 197 V HA 0.228 4.348 4.120 0.000 0.000 0.297 197 V C 0.377 176.668 176.094 0.329 0.000 1.035 197 V CA -1.083 61.329 62.300 0.187 0.000 0.867 197 V CB 2.065 33.938 31.823 0.084 0.000 1.004 197 V HN 0.197 nan 8.190 nan 0.000 0.426 198 N N 3.594 122.443 118.700 0.247 0.000 2.492 198 N HA 0.106 4.847 4.740 0.000 0.000 0.260 198 N C -0.054 175.651 175.510 0.324 0.000 1.215 198 N CA 0.070 53.280 53.050 0.267 0.000 0.923 198 N CB 0.948 39.528 38.487 0.155 0.000 1.092 198 N HN 0.710 nan 8.380 nan 0.000 0.448 199 K N 1.278 121.848 120.400 0.283 0.000 2.380 199 K HA 0.198 4.519 4.320 0.000 0.000 0.267 199 K C 0.603 177.105 176.600 -0.162 0.000 0.990 199 K CA 0.664 56.955 56.287 0.006 0.000 0.946 199 K CB 0.110 32.488 32.500 -0.204 0.000 0.937 199 K HN 0.705 nan 8.250 nan 0.000 0.491 200 G N 1.942 110.469 108.800 -0.455 0.000 2.366 200 G HA2 -0.263 3.697 3.960 0.000 0.000 0.299 200 G HA3 -0.263 3.697 3.960 0.000 0.000 0.299 200 G C -0.014 174.836 174.900 -0.083 0.000 1.020 200 G CA 0.892 45.832 45.100 -0.268 0.000 1.026 200 G HN 0.814 nan 8.290 nan 0.000 0.512 201 T N -4.145 110.415 114.554 0.010 0.000 2.888 201 T HA 0.780 5.130 4.350 0.000 0.000 0.288 201 T C -1.061 173.687 174.700 0.081 0.000 1.063 201 T CA -0.865 61.267 62.100 0.054 0.000 1.010 201 T CB 2.544 71.460 68.868 0.080 0.000 1.214 201 T HN -0.123 nan 8.240 nan 0.000 0.533 202 P HA -0.025 nan 4.420 nan 0.000 0.215 202 P C 1.381 178.716 177.300 0.059 0.000 1.157 202 P CA 1.085 64.212 63.100 0.046 0.000 0.868 202 P CB 0.055 31.770 31.700 0.024 0.000 0.788 203 E N -1.375 118.859 120.200 0.056 0.000 2.118 203 E HA -0.221 4.129 4.350 0.000 0.000 0.195 203 E C 1.823 178.443 176.600 0.033 0.000 0.992 203 E CA 0.679 57.096 56.400 0.028 0.000 0.804 203 E CB -0.561 29.151 29.700 0.020 0.000 0.741 203 E HN 0.114 nan 8.360 nan 0.000 0.458 204 F N 1.676 121.602 119.950 -0.040 0.000 2.091 204 F HA -0.255 4.273 4.527 0.000 0.000 0.299 204 F C 1.993 177.738 175.800 -0.093 0.000 1.103 204 F CA 1.936 59.899 58.000 -0.062 0.000 1.228 204 F CB 0.026 39.010 39.000 -0.027 0.000 0.984 204 F HN -0.090 nan 8.300 nan 0.000 0.477 205 K N -0.254 120.262 120.400 0.194 0.000 2.152 205 K HA -0.198 4.122 4.320 0.000 0.000 0.206 205 K C 1.614 178.170 176.600 -0.074 0.000 1.048 205 K CA 1.660 57.994 56.287 0.079 0.000 0.933 205 K CB -0.359 32.187 32.500 0.076 0.000 0.721 205 K HN 0.299 nan 8.250 nan 0.000 0.447 206 D N 0.849 121.196 120.400 -0.087 0.000 2.123 206 D HA -0.139 4.502 4.640 0.000 0.000 0.200 206 D C 1.776 177.957 176.300 -0.197 0.000 0.976 206 D CA 0.927 54.855 54.000 -0.120 0.000 0.831 206 D CB -0.125 40.620 40.800 -0.092 0.000 0.974 206 D HN 0.137 nan 8.370 nan 0.000 0.469 207 M N 0.223 119.658 119.600 -0.275 0.000 2.108 207 M HA -0.174 4.306 4.480 0.000 0.000 0.261 207 M C 1.795 177.821 176.300 -0.457 0.000 1.066 207 M CA 1.331 56.409 55.300 -0.369 0.000 1.107 207 M CB -0.057 32.251 32.600 -0.488 0.000 1.356 207 M HN -0.009 nan 8.290 nan 0.000 0.406 208 L N 0.128 121.030 121.223 -0.536 0.000 2.042 208 L HA -0.257 4.083 4.340 0.000 0.000 0.210 208 L C 2.481 179.162 176.870 -0.314 0.000 1.076 208 L CA 1.649 56.188 54.840 -0.502 0.000 0.749 208 L CB -0.833 40.989 42.059 -0.395 0.000 0.893 208 L HN 0.398 nan 8.230 nan 0.000 0.432 209 K N -0.264 120.000 120.400 -0.225 0.000 2.007 209 K HA -0.092 4.228 4.320 0.000 0.000 0.206 209 K C 1.911 178.418 176.600 -0.155 0.000 1.047 209 K CA 1.162 57.354 56.287 -0.159 0.000 0.937 209 K CB -0.243 32.187 32.500 -0.117 0.000 0.718 209 K HN 0.255 nan 8.250 nan 0.000 0.438 210 N N 1.337 119.938 118.700 -0.165 0.000 2.149 210 N HA -0.143 4.597 4.740 0.000 0.000 0.188 210 N C 1.777 177.195 175.510 -0.154 0.000 1.019 210 N CA 1.105 54.066 53.050 -0.147 0.000 0.857 210 N CB -0.197 38.200 38.487 -0.150 0.000 0.997 210 N HN 0.145 nan 8.380 nan 0.000 0.426 211 L N -0.282 120.821 121.223 -0.200 0.000 2.341 211 L HA 0.023 4.363 4.340 0.000 0.000 0.214 211 L C 0.213 176.986 176.870 -0.161 0.000 1.115 211 L CA 0.165 54.894 54.840 -0.185 0.000 0.820 211 L CB -0.200 41.722 42.059 -0.229 0.000 0.944 211 L HN 0.192 nan 8.230 nan 0.000 0.452 212 N N -0.113 118.483 118.700 -0.174 0.000 2.816 212 N HA -0.152 4.588 4.740 0.000 0.000 0.247 212 N C -0.598 174.829 175.510 -0.139 0.000 1.100 212 N CA 0.777 53.748 53.050 -0.132 0.000 0.687 212 N CB -1.177 37.261 38.487 -0.081 0.000 1.003 212 N HN 0.212 nan 8.380 nan 0.000 0.554 213 V N -2.916 116.860 119.914 -0.229 0.000 3.103 213 V HA 0.728 4.848 4.120 0.000 0.000 0.318 213 V C 0.520 176.463 176.094 -0.251 0.000 1.114 213 V CA -1.046 61.116 62.300 -0.231 0.000 1.020 213 V CB 2.053 33.682 31.823 -0.324 0.000 1.085 213 V HN 0.261 nan 8.190 nan 0.000 0.446 214 N N 0.795 119.408 118.700 -0.145 0.000 2.466 214 N HA 0.399 5.140 4.740 0.000 0.000 0.294 214 N C -0.862 174.635 175.510 -0.021 0.000 1.129 214 N CA -0.666 52.334 53.050 -0.083 0.000 0.931 214 N CB 1.093 39.571 38.487 -0.015 0.000 1.193 214 N HN 0.905 nan 8.380 nan 0.000 0.500 215 D N 0.381 120.813 120.400 0.053 0.000 2.354 215 D HA 0.160 4.800 4.640 0.000 0.000 0.238 215 D C -0.316 176.121 176.300 0.228 0.000 1.250 215 D CA -0.117 54.040 54.000 0.261 0.000 0.911 215 D CB 0.811 41.813 40.800 0.337 0.000 1.163 215 D HN 0.217 nan 8.370 nan 0.000 0.456 216 V N -1.286 118.742 119.914 0.190 0.000 3.145 216 V HA 0.590 4.710 4.120 0.000 0.000 0.311 216 V C -0.298 175.667 176.094 -0.214 0.000 1.238 216 V CA -1.014 61.264 62.300 -0.037 0.000 1.066 216 V CB 1.083 32.832 31.823 -0.123 0.000 1.144 216 V HN 0.418 nan 8.190 nan 0.000 0.465 217 L N 0.946 122.035 121.223 -0.224 0.000 2.325 217 L HA 0.556 4.896 4.340 0.000 0.000 0.279 217 L C -1.088 175.599 176.870 -0.305 0.000 1.054 217 L CA -0.372 54.373 54.840 -0.159 0.000 0.804 217 L CB 1.184 43.221 42.059 -0.036 0.000 1.200 217 L HN 0.671 nan 8.230 nan 0.000 0.436 218 Y N 1.215 121.555 120.300 0.066 0.000 2.446 218 Y HA 0.736 5.287 4.550 0.000 0.000 0.338 218 Y C 0.286 176.219 175.900 0.055 0.000 1.055 218 Y CA -0.630 57.514 58.100 0.073 0.000 1.101 218 Y CB 2.045 40.556 38.460 0.085 0.000 1.221 218 Y HN 0.618 nan 8.280 nan 0.000 0.460 219 A N 0.923 123.867 122.820 0.208 0.000 2.587 219 A HA 0.823 5.143 4.320 0.000 0.000 0.293 219 A C 0.149 177.795 177.584 0.102 0.000 1.087 219 A CA -0.217 51.891 52.037 0.118 0.000 0.692 219 A CB 0.968 20.009 19.000 0.069 0.000 1.291 219 A HN 1.477 nan 8.150 nan 0.000 0.407 220 G N 0.011 108.849 108.800 0.064 0.000 2.528 220 G HA2 -0.095 3.866 3.960 0.000 0.000 0.262 220 G HA3 -0.095 3.866 3.960 0.000 0.000 0.262 220 G C 0.185 175.118 174.900 0.057 0.000 1.200 220 G CA 0.637 45.769 45.100 0.053 0.000 0.951 220 G HN 1.953 nan 8.290 nan 0.000 0.566 221 H N 1.925 120.974 119.070 -0.035 0.000 2.852 221 H HA 0.363 4.919 4.556 0.000 0.000 0.362 221 H C 1.723 177.019 175.328 -0.054 0.000 1.122 221 H CA 1.068 57.081 56.048 -0.058 0.000 1.419 221 H CB 0.565 30.268 29.762 -0.098 0.000 1.401 221 H HN 0.698 nan 8.280 nan 0.000 0.609 222 N N 0.787 119.382 118.700 -0.175 0.000 2.238 222 N HA 0.039 4.779 4.740 0.000 0.000 0.222 222 N C -1.390 174.131 175.510 0.019 0.000 1.133 222 N CA -0.084 52.943 53.050 -0.038 0.000 0.854 222 N CB 0.366 38.801 38.487 -0.087 0.000 1.041 222 N HN 0.375 nan 8.380 nan 0.000 0.510 223 S N -2.224 113.527 115.700 0.085 0.000 2.556 223 S HA 0.461 4.931 4.470 0.000 0.000 0.271 223 S C 0.446 174.951 174.600 -0.158 0.000 1.135 223 S CA -0.259 57.919 58.200 -0.038 0.000 0.858 223 S CB 1.418 64.668 63.200 0.084 0.000 1.114 223 S HN 0.161 nan 8.310 nan 0.000 0.468 224 T N -3.035 111.377 114.554 -0.237 0.000 3.000 224 T HA 0.190 4.540 4.350 0.000 0.000 0.248 224 T C -0.114 174.577 174.700 -0.015 0.000 1.034 224 T CA -0.032 61.951 62.100 -0.196 0.000 1.060 224 T CB -0.152 68.570 68.868 -0.242 0.000 0.983 224 T HN 0.666 nan 8.240 nan 0.000 0.482 225 W N 2.966 124.184 121.300 -0.136 0.000 2.363 225 W HA 0.610 5.271 4.660 0.001 0.000 0.314 225 W C -1.744 174.726 176.519 -0.081 0.000 0.994 225 W CA -1.316 55.967 57.345 -0.103 0.000 1.449 225 W CB 0.952 30.362 29.460 -0.082 0.000 1.248 225 W HN -0.010 nan 8.180 nan 0.000 0.409 226 D N 7.541 127.667 120.400 -0.457 0.000 2.420 226 D HA 0.320 4.960 4.640 0.000 0.000 0.255 226 D C -1.843 174.162 176.300 -0.491 0.000 1.185 226 D CA -2.391 51.379 54.000 -0.383 0.000 0.904 226 D CB 2.191 42.877 40.800 -0.191 0.000 1.102 226 D HN 0.077 nan 8.370 nan 0.000 0.534 227 P HA -0.103 nan 4.420 nan 0.000 0.221 227 P C 1.005 178.161 177.300 -0.239 0.000 1.145 227 P CA 1.186 63.995 63.100 -0.486 0.000 0.795 227 P CB 0.439 31.894 31.700 -0.408 0.000 0.775 228 Q N -1.026 118.666 119.800 -0.181 0.000 2.123 228 Q HA -0.014 4.326 4.340 0.000 0.000 0.196 228 Q C 1.983 177.935 176.000 -0.079 0.000 0.958 228 Q CA 1.679 57.425 55.803 -0.096 0.000 0.841 228 Q CB -0.311 28.390 28.738 -0.060 0.000 0.915 228 Q HN 0.296 nan 8.270 nan 0.000 0.455 229 S N -0.275 115.368 115.700 -0.094 0.000 2.540 229 S HA 0.085 4.555 4.470 0.000 0.000 0.218 229 S C 0.380 174.904 174.600 -0.128 0.000 0.977 229 S CA -0.422 57.727 58.200 -0.086 0.000 0.918 229 S CB 0.221 63.388 63.200 -0.055 0.000 0.806 229 S HN 0.072 nan 8.310 nan 0.000 0.496 230 N N 2.031 120.634 118.700 -0.162 0.000 2.518 230 N HA 0.268 5.008 4.740 0.000 0.000 0.254 230 N C 0.977 176.423 175.510 -0.107 0.000 0.979 230 N CA 0.353 53.306 53.050 -0.162 0.000 0.930 230 N CB 2.012 40.352 38.487 -0.245 0.000 1.152 230 N HN 0.238 nan 8.380 nan 0.000 0.505 231 S N 3.986 119.657 115.700 -0.048 0.000 2.372 231 S HA -0.197 4.273 4.470 0.000 0.000 0.227 231 S C 1.840 176.474 174.600 0.056 0.000 1.044 231 S CA 0.980 59.185 58.200 0.007 0.000 1.050 231 S CB -0.420 62.793 63.200 0.020 0.000 0.901 231 S HN 0.615 nan 8.310 nan 0.000 0.447 232 I N 2.525 123.121 120.570 0.044 0.000 2.193 232 I HA -0.068 4.102 4.170 0.000 0.000 0.240 232 I C 3.147 179.307 176.117 0.071 0.000 1.084 232 I CA 0.982 62.343 61.300 0.102 0.000 1.365 232 I CB -0.861 37.176 38.000 0.062 0.000 1.064 232 I HN 0.419 nan 8.210 nan 0.000 0.410 233 A N 0.957 123.721 122.820 -0.093 0.000 1.903 233 A HA -0.333 3.987 4.320 0.000 0.000 0.219 233 A C 2.370 179.907 177.584 -0.078 0.000 1.191 233 A CA 2.430 54.333 52.037 -0.223 0.000 0.638 233 A CB -0.717 17.837 19.000 -0.744 0.000 0.823 233 A HN 0.374 nan 8.150 nan 0.000 0.451 234 K N -1.946 118.414 120.400 -0.068 0.000 2.063 234 K HA -0.209 4.111 4.320 0.000 0.000 0.208 234 K C 1.921 178.572 176.600 0.086 0.000 1.048 234 K CA 1.802 58.082 56.287 -0.011 0.000 0.928 234 K CB -0.386 32.102 32.500 -0.018 0.000 0.713 234 K HN 0.596 nan 8.250 nan 0.000 0.442 235 Y N 1.184 121.510 120.300 0.043 0.000 2.224 235 Y HA -0.213 4.337 4.550 0.000 0.000 0.289 235 Y C 1.681 177.640 175.900 0.099 0.000 1.146 235 Y CA 1.726 59.874 58.100 0.081 0.000 1.182 235 Y CB 0.030 38.568 38.460 0.131 0.000 0.983 235 Y HN 0.199 nan 8.280 nan 0.000 0.524 236 N N -1.077 117.822 118.700 0.332 0.000 2.290 236 N HA -0.085 4.655 4.740 0.000 0.000 0.179 236 N C -0.694 174.720 175.510 -0.161 0.000 1.016 236 N CA 1.170 54.334 53.050 0.190 0.000 0.871 236 N CB -0.037 38.683 38.487 0.389 0.000 0.987 236 N HN 0.361 nan 8.380 nan 0.000 0.431 237 Y N -0.634 119.741 120.300 0.125 0.000 2.535 237 Y HA 0.325 4.875 4.550 0.000 0.000 0.351 237 Y C -1.819 174.093 175.900 0.019 0.000 1.050 237 Y CA -1.616 56.551 58.100 0.111 0.000 1.168 237 Y CB 1.856 40.476 38.460 0.267 0.000 1.116 237 Y HN -0.025 nan 8.280 nan 0.000 0.654 238 P HA -0.224 nan 4.420 nan 0.000 0.217 238 P C 0.153 177.471 177.300 0.030 0.000 1.158 238 P CA 1.903 65.013 63.100 0.017 0.000 0.887 238 P CB 0.187 31.874 31.700 -0.021 0.000 0.792 239 N N -1.354 117.382 118.700 0.059 0.000 2.453 239 N HA 0.234 4.975 4.740 0.000 0.000 0.270 239 N C 0.461 176.021 175.510 0.084 0.000 1.195 239 N CA -0.416 52.666 53.050 0.052 0.000 0.902 239 N CB 0.362 38.874 38.487 0.042 0.000 1.186 239 N HN -0.003 nan 8.380 nan 0.000 0.510 240 G N 0.747 109.612 108.800 0.109 0.000 2.451 240 G HA2 0.276 4.236 3.960 0.000 0.000 0.303 240 G HA3 0.276 4.236 3.960 0.000 0.000 0.303 240 G C -0.487 174.458 174.900 0.075 0.000 1.166 240 G CA -0.650 44.538 45.100 0.146 0.000 0.884 240 G HN 0.159 nan 8.290 nan 0.000 0.514 241 K N 1.644 122.115 120.400 0.118 0.000 2.205 241 K HA 0.307 4.628 4.320 0.000 0.000 0.279 241 K C -2.418 174.266 176.600 0.140 0.000 1.027 241 K CA -1.281 55.062 56.287 0.093 0.000 0.932 241 K CB 1.435 33.988 32.500 0.088 0.000 1.032 241 K HN 0.226 nan 8.250 nan 0.000 0.466 242 P HA 0.042 nan 4.420 nan 0.000 0.271 242 P C -1.060 176.346 177.300 0.176 0.000 1.216 242 P CA 0.011 63.164 63.100 0.088 0.000 0.771 242 P CB 0.668 32.385 31.700 0.029 0.000 0.864 243 E N 0.848 121.214 120.200 0.277 0.000 2.312 243 E HA 0.287 4.637 4.350 0.000 0.000 0.267 243 E C -0.742 175.978 176.600 0.199 0.000 0.894 243 E CA -0.724 55.817 56.400 0.235 0.000 0.773 243 E CB 1.534 31.371 29.700 0.229 0.000 1.241 243 E HN 0.495 nan 8.360 nan 0.000 0.432 244 H N 3.099 122.218 119.070 0.082 0.000 2.685 244 H HA 0.252 4.808 4.556 0.000 0.000 0.286 244 H C -0.083 175.253 175.328 0.013 0.000 1.102 244 H CA -0.069 55.977 56.048 -0.003 0.000 1.254 244 H CB 0.209 29.933 29.762 -0.063 0.000 1.397 244 H HN 0.519 nan 8.280 nan 0.000 0.473 245 L N 2.838 124.143 121.223 0.136 0.000 2.749 245 L HA 0.205 4.545 4.340 0.000 0.000 0.242 245 L C -0.205 176.747 176.870 0.137 0.000 1.103 245 L CA 0.056 55.022 54.840 0.211 0.000 0.906 245 L CB 0.514 42.659 42.059 0.142 0.000 1.228 245 L HN 0.366 nan 8.230 nan 0.000 0.517 246 D N -0.289 120.037 120.400 -0.124 0.000 2.193 246 D HA 0.519 5.159 4.640 0.000 0.000 0.244 246 D C -1.088 175.029 176.300 -0.305 0.000 1.064 246 D CA 0.169 54.118 54.000 -0.085 0.000 0.845 246 D CB 1.135 41.904 40.800 -0.053 0.000 1.148 246 D HN -0.118 nan 8.370 nan 0.000 0.464 247 Y N 0.407 120.728 120.300 0.035 0.000 2.615 247 Y HA 0.571 5.122 4.550 0.000 0.000 0.341 247 Y C -0.419 175.308 175.900 -0.287 0.000 1.089 247 Y CA -1.174 56.812 58.100 -0.191 0.000 1.049 247 Y CB 1.856 40.010 38.460 -0.509 0.000 1.296 247 Y HN 0.133 nan 8.280 nan 0.000 0.470 248 I N 2.702 123.113 120.570 -0.264 0.000 2.503 248 I HA 0.296 4.467 4.170 0.000 0.000 0.282 248 I C -1.403 174.564 176.117 -0.250 0.000 1.059 248 I CA -0.243 60.959 61.300 -0.164 0.000 1.081 248 I CB 0.722 38.710 38.000 -0.020 0.000 1.210 248 I HN 0.400 nan 8.210 nan 0.000 0.450 249 F N 2.811 122.839 119.950 0.130 0.000 2.450 249 F HA 0.681 5.208 4.527 0.000 0.000 0.361 249 F C 0.807 176.613 175.800 0.010 0.000 1.092 249 F CA -0.665 57.364 58.000 0.049 0.000 1.105 249 F CB 1.261 40.253 39.000 -0.014 0.000 1.458 249 F HN 0.271 nan 8.300 nan 0.000 0.496 250 T N -2.392 112.255 114.554 0.155 0.000 2.952 250 T HA 0.310 4.660 4.350 0.000 0.000 0.305 250 T C -1.256 173.428 174.700 -0.026 0.000 1.064 250 T CA -0.993 61.074 62.100 -0.054 0.000 1.008 250 T CB 1.465 70.191 68.868 -0.236 0.000 1.078 250 T HN 0.496 nan 8.240 nan 0.000 0.459 251 D N 1.951 122.325 120.400 -0.043 0.000 2.531 251 D HA 0.028 4.669 4.640 0.000 0.000 0.239 251 D C 1.561 177.875 176.300 0.024 0.000 1.144 251 D CA 0.140 54.132 54.000 -0.015 0.000 0.869 251 D CB 0.876 41.657 40.800 -0.031 0.000 1.160 251 D HN 0.682 nan 8.370 nan 0.000 0.484 252 K N 2.035 122.436 120.400 0.001 0.000 2.283 252 K HA -0.106 4.214 4.320 0.000 0.000 0.202 252 K C 0.147 176.750 176.600 0.005 0.000 1.048 252 K CA 0.771 57.053 56.287 -0.009 0.000 0.948 252 K CB 0.288 32.765 32.500 -0.039 0.000 0.742 252 K HN 0.326 nan 8.250 nan 0.000 0.458 253 D N 0.570 120.996 120.400 0.043 0.000 2.325 253 D HA 0.107 4.747 4.640 0.000 0.000 0.225 253 D C -0.449 175.740 176.300 -0.185 0.000 1.096 253 D CA 0.266 54.239 54.000 -0.045 0.000 0.844 253 D CB 0.121 40.884 40.800 -0.062 0.000 0.925 253 D HN 0.318 nan 8.370 nan 0.000 0.513 254 H N -0.706 118.330 119.070 -0.058 0.000 2.908 254 H HA 0.279 4.835 4.556 0.000 0.000 0.350 254 H C -0.133 175.162 175.328 -0.054 0.000 1.217 254 H CA -0.894 55.122 56.048 -0.054 0.000 1.168 254 H CB 1.200 30.926 29.762 -0.059 0.000 1.891 254 H HN -0.297 nan 8.280 nan 0.000 0.566 255 K N 1.656 122.105 120.400 0.083 0.000 2.524 255 K HA -0.031 4.289 4.320 0.000 0.000 0.279 255 K C -0.594 175.997 176.600 -0.017 0.000 0.993 255 K CA -0.045 56.255 56.287 0.022 0.000 1.030 255 K CB 0.361 32.878 32.500 0.028 0.000 0.891 255 K HN 0.413 nan 8.250 nan 0.000 0.488 256 Q N 4.153 123.938 119.800 -0.025 0.000 2.241 256 Q HA 0.313 4.653 4.340 0.000 0.000 0.254 256 Q C -2.137 173.842 176.000 -0.035 0.000 0.917 256 Q CA -2.060 53.715 55.803 -0.046 0.000 0.919 256 Q CB 1.242 29.965 28.738 -0.026 0.000 1.237 256 Q HN 0.553 nan 8.270 nan 0.000 0.434 257 P HA 0.075 nan 4.420 nan 0.000 0.273 257 P C 0.303 177.612 177.300 0.015 0.000 1.250 257 P CA -0.224 62.879 63.100 0.006 0.000 0.793 257 P CB 0.858 32.586 31.700 0.047 0.000 1.011 258 K N -0.148 120.268 120.400 0.027 0.000 2.063 258 K HA -0.146 4.174 4.320 0.000 0.000 0.208 258 K C 0.638 177.249 176.600 0.018 0.000 1.048 258 K CA 1.370 57.669 56.287 0.020 0.000 0.928 258 K CB -0.089 32.425 32.500 0.022 0.000 0.713 258 K HN 0.289 nan 8.250 nan 0.000 0.442 259 Q N 0.635 120.448 119.800 0.022 0.000 3.025 259 Q HA 0.220 4.560 4.340 0.000 0.000 0.216 259 Q C -1.984 174.027 176.000 0.018 0.000 0.828 259 Q CA -0.181 55.633 55.803 0.018 0.000 0.806 259 Q CB 0.896 29.643 28.738 0.015 0.000 1.423 259 Q HN 0.074 nan 8.270 nan 0.000 0.455 260 L N 3.357 124.591 121.223 0.019 0.000 2.455 260 L HA 0.521 4.861 4.340 0.000 0.000 0.272 260 L C -1.071 175.786 176.870 -0.020 0.000 1.174 260 L CA 0.309 55.163 54.840 0.023 0.000 0.869 260 L CB 0.933 43.017 42.059 0.041 0.000 1.130 260 L HN 0.472 nan 8.230 nan 0.000 0.474 261 V N 4.926 124.826 119.914 -0.022 0.000 2.604 261 V HA 0.469 4.589 4.120 0.000 0.000 0.305 261 V C -0.480 175.569 176.094 -0.076 0.000 1.043 261 V CA -0.888 61.374 62.300 -0.063 0.000 0.888 261 V CB 2.062 33.873 31.823 -0.021 0.000 0.995 261 V HN 0.740 nan 8.190 nan 0.000 0.429 262 N N 3.206 121.821 118.700 -0.142 0.000 2.437 262 N HA 0.334 5.075 4.740 0.000 0.000 0.259 262 N C -0.583 174.950 175.510 0.037 0.000 0.983 262 N CA -0.315 52.699 53.050 -0.060 0.000 0.937 262 N CB 1.512 39.965 38.487 -0.056 0.000 1.122 262 N HN 0.808 nan 8.380 nan 0.000 0.499 263 E N 2.318 122.533 120.200 0.025 0.000 2.133 263 E HA 0.298 4.648 4.350 0.000 0.000 0.274 263 E C -0.981 175.621 176.600 0.003 0.000 0.930 263 E CA -0.703 55.720 56.400 0.038 0.000 0.770 263 E CB 0.966 30.677 29.700 0.019 0.000 1.104 263 E HN 0.150 nan 8.360 nan 0.000 0.403 264 V N 5.114 125.038 119.914 0.016 0.000 2.455 264 V HA 0.094 4.214 4.120 0.000 0.000 0.273 264 V C 0.023 176.067 176.094 -0.083 0.000 1.045 264 V CA -0.416 61.844 62.300 -0.067 0.000 0.976 264 V CB 1.191 32.971 31.823 -0.073 0.000 0.993 264 V HN 0.509 nan 8.190 nan 0.000 0.475 265 V N 5.233 125.041 119.914 -0.177 0.000 2.350 265 V HA 0.236 4.356 4.120 0.000 0.000 0.276 265 V C 0.949 176.906 176.094 -0.229 0.000 1.028 265 V CA -0.190 62.003 62.300 -0.179 0.000 0.860 265 V CB 1.708 33.402 31.823 -0.216 0.000 0.990 265 V HN 1.028 nan 8.190 nan 0.000 0.453 266 T N 0.807 115.277 114.554 -0.141 0.000 3.284 266 T HA 0.198 4.549 4.350 0.000 0.000 0.249 266 T C 0.258 174.898 174.700 -0.100 0.000 0.944 266 T CA -0.311 61.701 62.100 -0.147 0.000 0.919 266 T CB -0.343 68.485 68.868 -0.066 0.000 1.089 266 T HN 0.715 nan 8.240 nan 0.000 0.576 267 E N 1.896 122.037 120.200 -0.099 0.000 2.217 267 E HA 0.187 4.538 4.350 0.000 0.000 0.279 267 E C -0.421 176.167 176.600 -0.020 0.000 1.068 267 E CA -0.423 55.960 56.400 -0.027 0.000 0.882 267 E CB 0.486 30.213 29.700 0.044 0.000 1.039 267 E HN 0.334 nan 8.360 nan 0.000 0.418 268 K N 4.964 125.357 120.400 -0.011 0.000 2.123 268 K HA 0.419 4.739 4.320 0.000 0.000 0.259 268 K C -2.249 174.362 176.600 0.017 0.000 0.960 268 K CA -1.881 54.405 56.287 -0.001 0.000 0.872 268 K CB 1.396 33.883 32.500 -0.023 0.000 1.079 268 K HN 0.468 nan 8.250 nan 0.000 0.440 269 P HA 0.231 nan 4.420 nan 0.000 0.281 269 P C -1.251 176.037 177.300 -0.019 0.000 1.264 269 P CA -0.807 62.315 63.100 0.037 0.000 0.824 269 P CB 0.663 32.409 31.700 0.077 0.000 1.092 270 K N 1.802 122.173 120.400 -0.048 0.000 2.383 270 K HA 0.242 4.563 4.320 0.000 0.000 0.286 270 K C -2.082 174.384 176.600 -0.223 0.000 1.051 270 K CA -0.990 55.191 56.287 -0.176 0.000 0.974 270 K CB -0.348 32.018 32.500 -0.223 0.000 0.968 270 K HN 0.367 nan 8.250 nan 0.000 0.475 271 P HA 0.169 nan 4.420 nan 0.000 0.297 271 P C -1.302 175.834 177.300 -0.274 0.000 1.342 271 P CA -0.490 62.504 63.100 -0.176 0.000 0.801 271 P CB 0.379 32.011 31.700 -0.112 0.000 0.920 272 W N 2.773 124.060 121.300 -0.022 0.000 2.342 272 W HA 0.240 4.900 4.660 0.000 0.000 0.310 272 W C 1.058 177.522 176.519 -0.092 0.000 1.128 272 W CA -0.423 56.895 57.345 -0.045 0.000 1.322 272 W CB 0.574 30.014 29.460 -0.033 0.000 1.251 272 W HN 0.312 nan 8.180 nan 0.000 0.439 273 N N 1.817 120.611 118.700 0.156 0.000 2.422 273 N HA -0.017 4.723 4.740 0.000 0.000 0.181 273 N C -0.696 174.777 175.510 -0.062 0.000 1.080 273 N CA 0.789 53.851 53.050 0.021 0.000 0.893 273 N CB 0.298 38.791 38.487 0.010 0.000 0.973 273 N HN 0.479 nan 8.380 nan 0.000 0.456 274 D N -2.371 118.000 120.400 -0.047 0.000 2.570 274 D HA 0.278 4.919 4.640 0.000 0.000 0.244 274 D C 0.116 176.289 176.300 -0.212 0.000 1.178 274 D CA -0.627 53.265 54.000 -0.180 0.000 0.881 274 D CB 1.310 42.069 40.800 -0.068 0.000 1.453 274 D HN -0.230 nan 8.370 nan 0.000 0.447 275 F N 0.149 120.112 119.950 0.023 0.000 2.293 275 F HA 0.203 4.730 4.527 0.000 0.000 0.297 275 F C 1.259 177.013 175.800 -0.076 0.000 1.089 275 F CA 0.477 58.467 58.000 -0.016 0.000 1.377 275 F CB 0.242 39.248 39.000 0.010 0.000 1.051 275 F HN 0.159 nan 8.300 nan 0.000 0.511 276 S N -1.112 114.637 115.700 0.081 0.000 2.636 276 S HA 0.194 4.665 4.470 0.000 0.000 0.268 276 S C -0.118 174.454 174.600 -0.047 0.000 1.159 276 S CA -0.375 57.831 58.200 0.010 0.000 0.815 276 S CB 0.754 63.989 63.200 0.057 0.000 1.130 276 S HN 0.190 nan 8.310 nan 0.000 0.471 277 D N 0.426 120.814 120.400 -0.020 0.000 2.312 277 D HA 0.033 4.673 4.640 0.000 0.000 0.211 277 D C 0.359 176.555 176.300 -0.173 0.000 0.964 277 D CA 1.177 55.131 54.000 -0.077 0.000 0.877 277 D CB -0.428 40.357 40.800 -0.026 0.000 0.924 277 D HN 0.497 nan 8.370 nan 0.000 0.515 278 H N -1.264 117.718 119.070 -0.146 0.000 2.502 278 H HA 0.383 4.940 4.556 0.001 0.000 0.338 278 H C -0.676 174.548 175.328 -0.174 0.000 1.155 278 H CA -0.577 55.392 56.048 -0.133 0.000 1.237 278 H CB 0.713 30.453 29.762 -0.037 0.000 1.534 278 H HN -0.145 nan 8.280 nan 0.000 0.523 279 Y N 0.966 121.358 120.300 0.153 0.000 2.316 279 Y HA 0.279 4.829 4.550 -0.000 0.000 0.324 279 Y C -1.612 174.354 175.900 0.109 0.000 1.267 279 Y CA -2.240 55.936 58.100 0.127 0.000 1.311 279 Y CB -0.040 38.471 38.460 0.085 0.000 1.267 279 Y HN 0.576 nan 8.280 nan 0.000 0.516 280 P HA 0.211 nan 4.420 nan 0.000 0.279 280 P C -1.095 176.263 177.300 0.097 0.000 1.239 280 P CA -0.217 62.957 63.100 0.124 0.000 0.789 280 P CB 0.600 32.341 31.700 0.068 0.000 0.933 281 I N 2.486 123.087 120.570 0.051 0.000 2.336 281 I HA 0.307 4.477 4.170 0.000 0.000 0.292 281 I C 0.628 176.740 176.117 -0.009 0.000 0.991 281 I CA -0.711 60.597 61.300 0.015 0.000 1.227 281 I CB 0.758 38.759 38.000 0.003 0.000 1.366 281 I HN 0.289 nan 8.210 nan 0.000 0.466 282 K N 4.220 124.606 120.400 -0.024 0.000 2.182 282 K HA 0.795 5.115 4.320 0.000 0.000 0.262 282 K C -0.831 175.677 176.600 -0.154 0.000 0.957 282 K CA -0.527 55.748 56.287 -0.019 0.000 0.842 282 K CB 1.912 34.459 32.500 0.078 0.000 1.099 282 K HN 0.773 nan 8.250 nan 0.000 0.438 283 A N 3.717 126.456 122.820 -0.135 0.000 2.356 283 A HA 0.680 5.000 4.320 0.000 0.000 0.310 283 A C -1.606 175.882 177.584 -0.160 0.000 1.075 283 A CA -0.649 51.232 52.037 -0.260 0.000 0.746 283 A CB 0.448 19.366 19.000 -0.136 0.000 1.221 283 A HN 0.781 nan 8.150 nan 0.000 0.443 284 Y N -1.442 118.854 120.300 -0.006 0.000 2.725 284 Y HA 0.686 5.236 4.550 0.000 0.000 0.333 284 Y C -0.146 175.751 175.900 -0.005 0.000 1.242 284 Y CA -1.057 57.039 58.100 -0.007 0.000 1.059 284 Y CB 1.331 39.787 38.460 -0.007 0.000 1.306 284 Y HN 0.287 nan 8.280 nan 0.000 0.454 285 S N 1.008 116.873 115.700 0.275 0.000 2.257 285 S HA 0.370 4.840 4.470 0.000 0.000 0.191 285 S C -0.399 174.295 174.600 0.157 0.000 1.386 285 S CA -0.887 57.415 58.200 0.171 0.000 1.233 285 S CB -0.295 62.955 63.200 0.084 0.000 1.138 285 S HN 0.449 nan 8.310 nan 0.000 0.483 286 K N 0.000 120.534 120.400 0.224 0.000 2.780 286 K HA 0.000 4.320 4.320 0.000 0.000 0.191 286 K CA 0.000 56.310 56.287 0.038 0.000 0.838 286 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543