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 3gn6_1_D DATA FIRST_RESID 21 DATA SEQUENCE FNPWTDAALD TIRDVNQALT LYAEXRVVPA HHDAFLAAID TVSAKLRVLP DATA SEQUENCE GFLSLALKQX SGDSTXVKNY PETYKGVLAT AYLDGVAAGT QPYFYNLFVR DATA SEQUENCE FADGRAARAA GFEALFETHI HPLLHAXAXX XXDGPELLAY RAVLQSVVAG DATA SEQUENCE DRHAIYRGAE EIRSFLRRPV ELPERETVTV ENHVXVPEDK HAAWEPQVAI DATA SEQUENCE LLQVAQDTFE PQDEPSGVGL PGARDNRYYR KALSTEILRN AHADGGLRAY DATA SEQUENCE IXHGVWESVW DHENSHLDPR FLAAAGPVGA AAVVGPVEPF YLTRRLVVAD 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 21 F HA 0.000 nan 4.527 nan 0.000 0.279 21 F C 0.000 175.663 175.800 -0.229 0.000 0.967 21 F CA 0.000 57.898 58.000 -0.169 0.000 1.383 21 F CB 0.000 38.910 39.000 -0.149 0.000 1.145 22 N N 3.534 122.165 118.700 -0.115 0.000 2.485 22 N HA 0.382 5.122 4.740 0.000 0.000 0.243 22 N C -1.683 173.710 175.510 -0.194 0.000 0.987 22 N CA -2.303 50.618 53.050 -0.214 0.000 0.940 22 N CB 1.771 40.153 38.487 -0.177 0.000 1.122 22 N HN -0.072 nan 8.380 nan 0.000 0.509 23 P HA 0.063 nan 4.420 nan 0.000 0.241 23 P C 0.372 177.763 177.300 0.151 0.000 1.191 23 P CA 0.529 63.573 63.100 -0.093 0.000 0.771 23 P CB 0.109 31.771 31.700 -0.062 0.000 0.929 24 W N 1.149 122.439 121.300 -0.018 0.000 3.278 24 W HA 0.150 4.810 4.660 0.000 0.000 0.308 24 W C 0.976 177.503 176.519 0.013 0.000 1.253 24 W CA -0.157 57.200 57.345 0.021 0.000 1.759 24 W CB -1.456 28.032 29.460 0.047 0.000 1.093 24 W HN -0.065 nan 8.180 nan 0.000 0.648 25 T N -1.683 112.979 114.554 0.180 0.000 2.856 25 T HA -0.003 4.347 4.350 0.000 0.000 0.306 25 T C 1.089 175.839 174.700 0.083 0.000 1.062 25 T CA -0.107 62.054 62.100 0.101 0.000 1.083 25 T CB 1.520 70.408 68.868 0.033 0.000 0.984 25 T HN -0.173 nan 8.240 nan 0.000 0.542 26 D N 1.656 122.089 120.400 0.055 0.000 2.116 26 D HA -0.135 4.505 4.640 0.000 0.000 0.193 26 D C 2.367 178.684 176.300 0.029 0.000 0.998 26 D CA 1.975 55.996 54.000 0.035 0.000 0.836 26 D CB -0.853 39.959 40.800 0.021 0.000 0.951 26 D HN 0.789 nan 8.370 nan 0.000 0.449 27 A N 0.876 123.707 122.820 0.018 0.000 1.883 27 A HA -0.113 4.207 4.320 0.000 0.000 0.217 27 A C 2.329 179.922 177.584 0.015 0.000 1.186 27 A CA 2.690 54.732 52.037 0.008 0.000 0.624 27 A CB -0.877 18.116 19.000 -0.011 0.000 0.822 27 A HN 0.261 nan 8.150 nan 0.000 0.444 28 A N -0.439 122.391 122.820 0.016 0.000 1.902 28 A HA -0.029 4.291 4.320 0.000 0.000 0.217 28 A C 2.174 179.816 177.584 0.098 0.000 1.181 28 A CA 1.492 53.541 52.037 0.020 0.000 0.623 28 A CB -0.625 18.372 19.000 -0.004 0.000 0.818 28 A HN 0.474 nan 8.150 nan 0.000 0.443 29 L N -0.792 120.491 121.223 0.102 0.000 2.131 29 L HA -0.205 4.135 4.340 0.000 0.000 0.210 29 L C 2.248 179.163 176.870 0.075 0.000 1.092 29 L CA 1.709 56.611 54.840 0.102 0.000 0.759 29 L CB -0.521 41.577 42.059 0.065 0.000 0.903 29 L HN 0.421 nan 8.230 nan 0.000 0.435 30 D N -0.556 119.876 120.400 0.054 0.000 2.218 30 D HA -0.179 4.461 4.640 0.000 0.000 0.204 30 D C 2.058 178.391 176.300 0.055 0.000 0.976 30 D CA 1.445 55.470 54.000 0.042 0.000 0.853 30 D CB 0.217 41.034 40.800 0.027 0.000 0.939 30 D HN 0.308 nan 8.370 nan 0.000 0.481 31 T N -1.882 112.720 114.554 0.081 0.000 3.113 31 T HA 0.025 4.375 4.350 0.000 0.000 0.263 31 T C 0.999 175.773 174.700 0.123 0.000 1.143 31 T CA -0.080 62.080 62.100 0.100 0.000 1.090 31 T CB -0.457 68.479 68.868 0.114 0.000 0.922 31 T HN 0.069 nan 8.240 nan 0.000 0.521 32 I N 1.893 122.527 120.570 0.106 0.000 2.452 32 I HA 0.364 4.534 4.170 0.000 0.000 0.287 32 I C 2.101 178.235 176.117 0.029 0.000 1.079 32 I CA -0.452 60.873 61.300 0.042 0.000 1.387 32 I CB 0.863 38.864 38.000 0.002 0.000 1.404 32 I HN 0.219 nan 8.210 nan 0.000 0.522 33 R N 4.904 125.416 120.500 0.020 0.000 2.057 33 R HA -0.066 4.274 4.340 0.000 0.000 0.229 33 R C 0.532 176.844 176.300 0.019 0.000 1.136 33 R CA 1.229 57.344 56.100 0.024 0.000 0.952 33 R CB -0.788 29.530 30.300 0.029 0.000 0.848 33 R HN 0.659 nan 8.270 nan 0.000 0.430 34 D N 1.112 121.519 120.400 0.012 0.000 2.500 34 D HA 0.226 4.866 4.640 0.000 0.000 0.219 34 D C 0.751 177.060 176.300 0.014 0.000 1.137 34 D CA 0.293 54.302 54.000 0.015 0.000 0.946 34 D CB 1.251 42.062 40.800 0.019 0.000 1.022 34 D HN 0.286 nan 8.370 nan 0.000 0.518 35 V N -0.621 119.304 119.914 0.018 0.000 3.528 35 V HA 0.188 4.308 4.120 0.000 0.000 0.294 35 V C 0.905 177.014 176.094 0.025 0.000 1.404 35 V CA -0.308 62.004 62.300 0.020 0.000 1.065 35 V CB -0.002 31.833 31.823 0.019 0.000 0.904 35 V HN 0.126 nan 8.190 nan 0.000 0.435 36 N N 3.227 121.941 118.700 0.024 0.000 3.259 36 N HA 0.238 4.978 4.740 0.000 0.000 0.308 36 N C -0.089 175.438 175.510 0.028 0.000 1.334 36 N CA 0.222 53.287 53.050 0.026 0.000 1.202 36 N CB -0.229 38.271 38.487 0.022 0.000 1.485 36 N HN 0.952 nan 8.380 nan 0.000 0.549 37 Q N -1.485 118.335 119.800 0.034 0.000 2.756 37 Q HA 0.484 4.824 4.340 0.000 0.000 0.295 37 Q C -1.424 174.603 176.000 0.046 0.000 0.903 37 Q CA -1.111 54.714 55.803 0.036 0.000 0.768 37 Q CB 0.258 29.016 28.738 0.033 0.000 1.472 37 Q HN 0.038 nan 8.270 nan 0.000 0.416 38 A N 1.288 124.136 122.820 0.047 0.000 2.540 38 A HA 0.428 4.748 4.320 0.000 0.000 0.239 38 A C -0.489 177.135 177.584 0.068 0.000 1.061 38 A CA 0.175 52.246 52.037 0.056 0.000 0.758 38 A CB -0.087 18.940 19.000 0.045 0.000 0.991 38 A HN 0.496 nan 8.150 nan 0.000 0.502 39 L N 2.102 123.385 121.223 0.100 0.000 2.385 39 L HA 0.439 4.779 4.340 0.000 0.000 0.273 39 L C -0.244 176.710 176.870 0.138 0.000 0.990 39 L CA -0.434 54.472 54.840 0.110 0.000 0.821 39 L CB 2.490 44.615 42.059 0.111 0.000 1.279 39 L HN 0.685 nan 8.230 nan 0.000 0.412 40 T N 4.209 118.828 114.554 0.108 0.000 2.772 40 T HA 0.489 4.839 4.350 0.000 0.000 0.288 40 T C -0.065 174.699 174.700 0.107 0.000 0.994 40 T CA -0.443 61.718 62.100 0.101 0.000 0.951 40 T CB 0.740 69.684 68.868 0.126 0.000 0.933 40 T HN 0.268 nan 8.240 nan 0.000 0.447 41 L N 4.215 125.444 121.223 0.010 0.000 2.319 41 L HA 0.456 4.796 4.340 0.000 0.000 0.280 41 L C -0.578 176.276 176.870 -0.027 0.000 1.099 41 L CA -0.733 54.031 54.840 -0.127 0.000 0.828 41 L CB 0.082 41.706 42.059 -0.725 0.000 1.150 41 L HN 0.613 nan 8.230 nan 0.000 0.442 42 Y N 3.268 123.628 120.300 0.100 0.000 2.425 42 Y HA 0.722 5.272 4.550 0.000 0.000 0.344 42 Y C -0.729 175.337 175.900 0.277 0.000 0.969 42 Y CA -0.811 57.310 58.100 0.035 0.000 1.052 42 Y CB 1.863 40.287 38.460 -0.060 0.000 1.215 42 Y HN 0.617 nan 8.280 nan 0.000 0.451 43 A N 5.336 127.884 122.820 -0.453 0.000 2.486 43 A HA 0.717 5.037 4.320 0.000 0.000 0.300 43 A C -1.303 176.052 177.584 -0.383 0.000 1.048 43 A CA -0.829 51.099 52.037 -0.182 0.000 0.696 43 A CB 1.539 20.716 19.000 0.295 0.000 1.278 43 A HN 0.813 nan 8.150 nan 0.000 0.405 47 V N 3.084 122.905 119.914 -0.154 0.000 2.525 47 V HA 0.399 4.519 4.120 0.000 0.000 0.299 47 V C 0.252 176.390 176.094 0.073 0.000 1.034 47 V CA -0.944 61.306 62.300 -0.084 0.000 0.863 47 V CB 1.823 33.468 31.823 -0.297 0.000 0.999 47 V HN 0.588 nan 8.190 nan 0.000 0.423 48 V N 3.378 123.359 119.914 0.111 0.000 2.881 48 V HA 0.378 4.498 4.120 0.000 0.000 0.303 48 V C -1.487 174.719 176.094 0.187 0.000 1.070 48 V CA -1.100 61.266 62.300 0.110 0.000 1.074 48 V CB 0.781 32.642 31.823 0.062 0.000 1.012 48 V HN 0.634 nan 8.190 nan 0.000 0.482 49 P HA -0.134 nan 4.420 nan 0.000 0.216 49 P C 1.570 178.958 177.300 0.147 0.000 1.150 49 P CA 2.395 65.649 63.100 0.256 0.000 0.843 49 P CB -0.025 31.779 31.700 0.173 0.000 0.787 50 A N -1.126 121.698 122.820 0.007 0.000 2.070 50 A HA -0.198 4.122 4.320 0.000 0.000 0.220 50 A C 1.646 179.153 177.584 -0.128 0.000 1.159 50 A CA 1.475 53.446 52.037 -0.110 0.000 0.656 50 A CB -1.224 17.626 19.000 -0.250 0.000 0.800 50 A HN 0.268 nan 8.150 nan 0.000 0.453 51 H N -2.678 116.462 119.070 0.117 0.000 2.652 51 H HA 0.107 4.663 4.556 0.000 0.000 0.274 51 H C 1.480 176.899 175.328 0.151 0.000 1.021 51 H CA 0.305 56.421 56.048 0.113 0.000 1.187 51 H CB -0.294 29.529 29.762 0.102 0.000 1.505 51 H HN 0.774 nan 8.280 nan 0.000 0.530 52 H N 1.294 120.434 119.070 0.118 0.000 2.293 52 H HA -0.122 4.434 4.556 0.000 0.000 0.300 52 H C 0.891 176.254 175.328 0.057 0.000 1.082 52 H CA 1.382 57.433 56.048 0.005 0.000 1.308 52 H CB 0.605 30.245 29.762 -0.204 0.000 1.375 52 H HN 0.215 nan 8.280 nan 0.000 0.495 53 D N 0.450 120.827 120.400 -0.038 0.000 2.123 53 D HA -0.117 4.523 4.640 0.000 0.000 0.196 53 D C 2.239 178.507 176.300 -0.055 0.000 0.992 53 D CA 1.180 55.119 54.000 -0.102 0.000 0.833 53 D CB -0.547 40.242 40.800 -0.019 0.000 0.954 53 D HN 0.479 nan 8.370 nan 0.000 0.455 54 A N 0.306 123.149 122.820 0.039 0.000 1.933 54 A HA -0.173 4.147 4.320 0.000 0.000 0.218 54 A C 2.112 179.705 177.584 0.015 0.000 1.175 54 A CA 1.096 53.157 52.037 0.040 0.000 0.628 54 A CB -0.959 18.104 19.000 0.105 0.000 0.814 54 A HN 0.280 nan 8.150 nan 0.000 0.444 55 F N 0.557 120.449 119.950 -0.096 0.000 2.113 55 F HA -0.103 4.424 4.527 0.000 0.000 0.297 55 F C 1.889 177.561 175.800 -0.214 0.000 1.103 55 F CA 1.645 59.563 58.000 -0.137 0.000 1.248 55 F CB -0.268 38.669 39.000 -0.105 0.000 0.999 55 F HN 0.130 nan 8.300 nan 0.000 0.475 56 L N 0.097 121.142 121.223 -0.296 0.000 2.083 56 L HA -0.216 4.124 4.340 0.000 0.000 0.209 56 L C 2.806 179.486 176.870 -0.317 0.000 1.083 56 L CA 1.209 55.815 54.840 -0.391 0.000 0.752 56 L CB -1.251 40.616 42.059 -0.319 0.000 0.899 56 L HN 0.298 nan 8.230 nan 0.000 0.433 57 A N -0.048 122.637 122.820 -0.225 0.000 1.933 57 A HA -0.138 4.182 4.320 0.000 0.000 0.218 57 A C 2.527 179.982 177.584 -0.215 0.000 1.175 57 A CA 1.616 53.548 52.037 -0.176 0.000 0.628 57 A CB -0.561 18.373 19.000 -0.110 0.000 0.814 57 A HN 0.410 nan 8.150 nan 0.000 0.444 58 A N 0.014 122.682 122.820 -0.252 0.000 1.898 58 A HA -0.040 4.280 4.320 0.000 0.000 0.216 58 A C 2.002 179.380 177.584 -0.344 0.000 1.181 58 A CA 1.539 53.416 52.037 -0.267 0.000 0.620 58 A CB -0.444 18.428 19.000 -0.215 0.000 0.819 58 A HN 0.400 nan 8.150 nan 0.000 0.442 59 I N 0.601 120.890 120.570 -0.468 0.000 2.226 59 I HA -0.187 3.983 4.170 0.000 0.000 0.245 59 I C 1.676 177.646 176.117 -0.246 0.000 1.100 59 I CA 1.524 62.594 61.300 -0.384 0.000 1.374 59 I CB -1.477 36.227 38.000 -0.495 0.000 1.057 59 I HN 0.284 nan 8.210 nan 0.000 0.413 60 D N 0.509 120.768 120.400 -0.235 0.000 2.178 60 D HA -0.129 4.511 4.640 0.000 0.000 0.201 60 D C 2.159 178.348 176.300 -0.185 0.000 0.980 60 D CA 1.369 55.266 54.000 -0.173 0.000 0.842 60 D CB -0.163 40.548 40.800 -0.148 0.000 0.948 60 D HN 0.280 nan 8.370 nan 0.000 0.472 61 T N 0.415 114.826 114.554 -0.238 0.000 2.737 61 T HA -0.080 4.270 4.350 0.000 0.000 0.265 61 T C 2.286 176.803 174.700 -0.306 0.000 1.038 61 T CA 0.708 62.630 62.100 -0.296 0.000 1.144 61 T CB -0.319 68.285 68.868 -0.441 0.000 0.866 61 T HN -0.031 nan 8.240 nan 0.000 0.434 62 V N 2.403 122.140 119.914 -0.295 0.000 2.332 62 V HA -0.196 3.924 4.120 0.000 0.000 0.248 62 V C 2.851 178.874 176.094 -0.119 0.000 1.055 62 V CA 2.131 64.332 62.300 -0.165 0.000 1.038 62 V CB -0.986 30.807 31.823 -0.050 0.000 0.651 62 V HN 0.675 nan 8.190 nan 0.000 0.450 63 S N 0.869 116.491 115.700 -0.130 0.000 2.383 63 S HA -0.097 4.373 4.470 0.000 0.000 0.227 63 S C 2.097 176.568 174.600 -0.216 0.000 1.026 63 S CA 1.207 59.316 58.200 -0.152 0.000 0.981 63 S CB -0.470 62.678 63.200 -0.087 0.000 0.818 63 S HN 0.562 nan 8.310 nan 0.000 0.472 64 A N 2.373 125.089 122.820 -0.174 0.000 1.902 64 A HA -0.041 4.279 4.320 0.000 0.000 0.217 64 A C 2.265 179.746 177.584 -0.172 0.000 1.181 64 A CA 1.557 53.498 52.037 -0.160 0.000 0.623 64 A CB -0.566 18.356 19.000 -0.131 0.000 0.818 64 A HN 0.605 nan 8.150 nan 0.000 0.443 65 K N -0.472 119.830 120.400 -0.162 0.000 2.057 65 K HA 0.035 4.355 4.320 0.000 0.000 0.206 65 K C 1.790 178.296 176.600 -0.156 0.000 1.050 65 K CA 1.258 57.470 56.287 -0.125 0.000 0.935 65 K CB -0.305 32.144 32.500 -0.085 0.000 0.715 65 K HN 0.451 nan 8.250 nan 0.000 0.439 66 L N 1.012 122.087 121.223 -0.247 0.000 2.179 66 L HA -0.080 4.260 4.340 0.000 0.000 0.208 66 L C 2.505 178.868 176.870 -0.845 0.000 1.096 66 L CA 0.845 55.443 54.840 -0.403 0.000 0.779 66 L CB -0.368 41.452 42.059 -0.399 0.000 0.922 66 L HN 0.196 nan 8.230 nan 0.000 0.443 67 R N 0.835 120.797 120.500 -0.897 0.000 2.237 67 R HA -0.076 4.264 4.340 0.000 0.000 0.219 67 R C 1.660 177.783 176.300 -0.295 0.000 1.080 67 R CA 1.506 57.076 56.100 -0.884 0.000 0.995 67 R CB -0.632 29.416 30.300 -0.420 0.000 0.875 67 R HN 0.391 nan 8.270 nan 0.000 0.462 68 V N -1.253 118.537 119.914 -0.207 0.000 3.649 68 V HA 0.284 4.404 4.120 0.000 0.000 0.275 68 V C 0.876 176.958 176.094 -0.019 0.000 1.281 68 V CA -0.178 62.078 62.300 -0.074 0.000 1.143 68 V CB -0.363 31.423 31.823 -0.063 0.000 0.892 68 V HN 0.061 nan 8.190 nan 0.000 0.441 69 L N 1.599 122.813 121.223 -0.016 0.000 2.417 69 L HA 0.433 4.773 4.340 0.000 0.000 0.268 69 L C -2.125 174.833 176.870 0.147 0.000 1.158 69 L CA -1.719 53.166 54.840 0.075 0.000 0.819 69 L CB 0.378 42.509 42.059 0.120 0.000 1.112 69 L HN 0.075 nan 8.230 nan 0.000 0.458 70 P HA 0.104 nan 4.420 nan 0.000 0.268 70 P C 0.703 178.111 177.300 0.179 0.000 1.204 70 P CA 0.407 63.580 63.100 0.122 0.000 0.768 70 P CB 0.908 32.656 31.700 0.081 0.000 0.842 71 G N 2.151 111.052 108.800 0.167 0.000 2.184 71 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 71 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 71 G C 0.114 175.177 174.900 0.272 0.000 0.975 71 G CA -0.303 44.914 45.100 0.194 0.000 0.642 71 G HN 0.551 nan 8.290 nan 0.000 0.536 72 F N 1.594 121.620 119.950 0.126 0.000 2.578 72 F HA 0.525 5.052 4.527 0.000 0.000 0.376 72 F C 1.373 177.102 175.800 -0.118 0.000 1.085 72 F CA 0.206 58.165 58.000 -0.069 0.000 1.260 72 F CB 0.370 39.333 39.000 -0.061 0.000 1.095 72 F HN -0.008 nan 8.300 nan 0.000 0.573 73 L N 3.414 124.063 121.223 -0.957 0.000 2.453 73 L HA 0.264 4.604 4.340 0.000 0.000 0.190 73 L C 0.364 176.649 176.870 -0.974 0.000 1.093 73 L CA 0.526 54.943 54.840 -0.705 0.000 0.834 73 L CB -0.331 41.465 42.059 -0.439 0.000 1.090 73 L HN 0.696 nan 8.230 nan 0.000 0.489 74 S N -0.883 114.043 115.700 -1.290 0.000 2.587 74 S HA 0.577 5.047 4.470 0.000 0.000 0.269 74 S C -1.312 172.949 174.600 -0.566 0.000 1.154 74 S CA -0.771 56.933 58.200 -0.826 0.000 0.824 74 S CB 2.251 65.215 63.200 -0.392 0.000 1.118 74 S HN 0.105 nan 8.310 nan 0.000 0.462 75 L N 1.060 122.238 121.223 -0.075 0.000 2.410 75 L HA 0.914 5.254 4.340 0.000 0.000 0.270 75 L C -0.976 175.928 176.870 0.057 0.000 0.983 75 L CA -0.578 54.304 54.840 0.070 0.000 0.822 75 L CB 1.738 43.941 42.059 0.240 0.000 1.285 75 L HN 1.224 nan 8.230 nan 0.000 0.409 76 A N 4.905 127.780 122.820 0.092 0.000 2.356 76 A HA 0.719 5.039 4.320 0.000 0.000 0.310 76 A C -1.764 175.971 177.584 0.252 0.000 1.075 76 A CA -0.474 51.626 52.037 0.105 0.000 0.746 76 A CB 1.610 20.577 19.000 -0.054 0.000 1.221 76 A HN 0.651 nan 8.150 nan 0.000 0.443 77 L N 2.352 123.716 121.223 0.235 0.000 2.319 77 L HA 0.604 4.944 4.340 0.000 0.000 0.281 77 L C -0.576 176.535 176.870 0.401 0.000 1.005 77 L CA 0.020 55.052 54.840 0.321 0.000 0.828 77 L CB 1.125 43.315 42.059 0.219 0.000 1.227 77 L HN 0.631 nan 8.230 nan 0.000 0.415 78 K N 4.782 125.478 120.400 0.493 0.000 2.376 78 K HA 0.398 4.718 4.320 0.000 0.000 0.257 78 K C -1.013 175.896 176.600 0.515 0.000 0.939 78 K CA -0.698 55.866 56.287 0.461 0.000 0.809 78 K CB 2.604 35.327 32.500 0.373 0.000 1.121 78 K HN 0.640 nan 8.250 nan 0.000 0.425 82 G N 0.465 109.399 108.800 0.224 0.000 2.570 82 G HA2 0.539 4.499 3.960 0.000 0.000 0.310 82 G HA3 0.539 4.499 3.960 0.000 0.000 0.310 82 G C -2.596 172.419 174.900 0.192 0.000 1.266 82 G CA 0.041 45.317 45.100 0.293 0.000 0.825 82 G HN 0.200 nan 8.290 nan 0.000 0.483 83 D N -0.538 119.914 120.400 0.087 0.000 2.896 83 D HA 0.577 5.217 4.640 0.000 0.000 0.241 83 D C -0.155 175.959 176.300 -0.311 0.000 1.188 83 D CA -0.222 53.666 54.000 -0.187 0.000 0.879 83 D CB 2.256 43.010 40.800 -0.077 0.000 1.553 83 D HN 0.380 nan 8.370 nan 0.000 0.515 84 S N 1.872 117.152 115.700 -0.701 0.000 2.549 84 S HA 0.478 4.948 4.470 0.000 0.000 0.279 84 S C 0.287 174.802 174.600 -0.141 0.000 1.321 84 S CA -0.213 57.710 58.200 -0.462 0.000 1.054 84 S CB 0.072 62.949 63.200 -0.539 0.000 0.899 84 S HN 0.479 nan 8.310 nan 0.000 0.497 88 K N 1.201 121.390 120.400 -0.352 0.000 2.444 88 K HA 0.248 4.568 4.320 0.000 0.000 0.193 88 K C 0.604 176.964 176.600 -0.399 0.000 1.024 88 K CA 0.593 56.593 56.287 -0.478 0.000 1.077 88 K CB -0.312 31.564 32.500 -1.040 0.000 0.833 88 K HN 0.660 nan 8.250 nan 0.000 0.517 89 N N 0.827 119.396 118.700 -0.217 0.000 2.725 89 N HA -0.204 4.536 4.740 0.000 0.000 0.249 89 N C -0.604 174.895 175.510 -0.018 0.000 1.103 89 N CA 0.767 53.777 53.050 -0.068 0.000 0.707 89 N CB -1.927 36.554 38.487 -0.010 0.000 1.043 89 N HN 0.228 nan 8.380 nan 0.000 0.553 90 Y N 0.411 120.706 120.300 -0.007 0.000 2.511 90 Y HA 0.174 4.724 4.550 0.000 0.000 0.347 90 Y C -1.078 174.892 175.900 0.117 0.000 1.257 90 Y CA -1.215 56.885 58.100 -0.000 0.000 1.469 90 Y CB -0.576 37.817 38.460 -0.112 0.000 1.353 90 Y HN 0.043 nan 8.280 nan 0.000 0.617 91 P HA -0.005 nan 4.420 nan 0.000 0.271 91 P C 0.573 178.033 177.300 0.266 0.000 1.233 91 P CA -0.134 63.131 63.100 0.275 0.000 0.789 91 P CB 0.566 32.414 31.700 0.247 0.000 0.951 92 E N -0.016 120.270 120.200 0.144 0.000 2.209 92 E HA -0.208 4.142 4.350 0.000 0.000 0.196 92 E C 1.554 178.187 176.600 0.057 0.000 0.993 92 E CA 1.271 57.733 56.400 0.103 0.000 0.819 92 E CB -0.153 29.582 29.700 0.058 0.000 0.745 92 E HN 0.409 nan 8.360 nan 0.000 0.477 93 T N -0.981 113.553 114.554 -0.034 0.000 2.897 93 T HA -0.168 4.182 4.350 0.000 0.000 0.271 93 T C 0.802 175.357 174.700 -0.241 0.000 1.084 93 T CA 1.142 63.125 62.100 -0.194 0.000 1.123 93 T CB -0.203 68.454 68.868 -0.352 0.000 0.865 93 T HN 0.328 nan 8.240 nan 0.000 0.496 94 Y N 0.944 121.272 120.300 0.046 0.000 2.466 94 Y HA 0.374 4.924 4.550 0.000 0.000 0.272 94 Y C 1.103 177.070 175.900 0.111 0.000 1.169 94 Y CA -0.305 57.822 58.100 0.045 0.000 1.285 94 Y CB 0.026 38.483 38.460 -0.005 0.000 1.078 94 Y HN 0.034 nan 8.280 nan 0.000 0.523 95 K N 1.076 121.626 120.400 0.249 0.000 2.466 95 K HA 0.037 4.357 4.320 0.000 0.000 0.278 95 K C 1.180 177.991 176.600 0.353 0.000 1.048 95 K CA 1.053 57.510 56.287 0.282 0.000 1.088 95 K CB -0.238 32.430 32.500 0.280 0.000 0.884 95 K HN 0.590 nan 8.250 nan 0.000 0.478 96 G N 2.657 111.585 108.800 0.214 0.000 2.187 96 G HA2 -0.317 3.643 3.960 0.000 0.000 0.261 96 G HA3 -0.317 3.643 3.960 0.000 0.000 0.261 96 G C 0.580 175.521 174.900 0.068 0.000 1.000 96 G CA 0.587 45.677 45.100 -0.016 0.000 0.718 96 G HN 0.759 nan 8.290 nan 0.000 0.519 97 V N -2.375 117.629 119.914 0.149 0.000 2.913 97 V HA 0.258 4.378 4.120 0.000 0.000 0.260 97 V C 1.943 178.071 176.094 0.058 0.000 1.098 97 V CA 2.018 64.389 62.300 0.118 0.000 1.121 97 V CB -0.256 31.643 31.823 0.127 0.000 0.714 97 V HN 0.439 nan 8.190 nan 0.000 0.487 98 L N 0.198 121.452 121.223 0.053 0.000 2.965 98 L HA 0.538 4.878 4.340 0.000 0.000 0.254 98 L C 2.353 179.252 176.870 0.048 0.000 1.220 98 L CA 0.352 55.199 54.840 0.012 0.000 1.023 98 L CB -0.094 41.953 42.059 -0.020 0.000 1.355 98 L HN 0.252 nan 8.230 nan 0.000 0.545 99 A N 0.590 123.412 122.820 0.005 0.000 1.948 99 A HA -0.214 4.106 4.320 0.000 0.000 0.220 99 A C 2.018 179.557 177.584 -0.075 0.000 1.177 99 A CA 2.533 54.499 52.037 -0.119 0.000 0.636 99 A CB -0.484 18.245 19.000 -0.452 0.000 0.815 99 A HN 0.474 nan 8.150 nan 0.000 0.449 100 T N -4.832 109.690 114.554 -0.052 0.000 3.200 100 T HA 0.613 4.963 4.350 0.000 0.000 0.284 100 T C 1.259 175.942 174.700 -0.028 0.000 1.009 100 T CA 0.729 62.812 62.100 -0.028 0.000 0.907 100 T CB 0.383 69.232 68.868 -0.033 0.000 1.120 100 T HN 0.495 nan 8.240 nan 0.000 0.534 101 A N 0.767 123.545 122.820 -0.070 0.000 1.933 101 A HA 0.046 4.366 4.320 0.000 0.000 0.218 101 A C 1.794 179.244 177.584 -0.224 0.000 1.175 101 A CA 1.105 53.039 52.037 -0.172 0.000 0.628 101 A CB -0.914 17.926 19.000 -0.267 0.000 0.814 101 A HN 0.586 nan 8.150 nan 0.000 0.444 102 Y N 0.003 120.258 120.300 -0.076 0.000 2.263 102 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 102 Y C 2.192 178.054 175.900 -0.063 0.000 1.130 102 Y CA 1.151 59.205 58.100 -0.078 0.000 1.179 102 Y CB -0.390 37.997 38.460 -0.121 0.000 0.998 102 Y HN 0.162 nan 8.280 nan 0.000 0.532 103 L N -0.323 120.949 121.223 0.083 0.000 2.042 103 L HA -0.255 4.085 4.340 0.000 0.000 0.210 103 L C 1.818 178.680 176.870 -0.014 0.000 1.076 103 L CA 1.446 56.300 54.840 0.022 0.000 0.749 103 L CB -0.563 41.513 42.059 0.029 0.000 0.893 103 L HN 0.199 nan 8.230 nan 0.000 0.432 104 D N 0.209 120.596 120.400 -0.023 0.000 2.144 104 D HA -0.129 4.511 4.640 0.000 0.000 0.199 104 D C 2.136 178.407 176.300 -0.048 0.000 0.984 104 D CA 1.468 55.447 54.000 -0.036 0.000 0.834 104 D CB -0.339 40.435 40.800 -0.043 0.000 0.955 104 D HN 0.356 nan 8.370 nan 0.000 0.465 105 G N 0.710 109.479 108.800 -0.052 0.000 2.404 105 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 105 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 105 G C 1.882 176.743 174.900 -0.066 0.000 1.174 105 G CA 0.665 45.739 45.100 -0.044 0.000 0.780 105 G HN 0.224 nan 8.290 nan 0.000 0.537 106 V N 1.684 121.531 119.914 -0.112 0.000 2.287 106 V HA -0.177 3.943 4.120 0.000 0.000 0.248 106 V C 3.363 179.359 176.094 -0.163 0.000 1.053 106 V CA 2.165 64.310 62.300 -0.258 0.000 1.027 106 V CB -0.944 30.596 31.823 -0.471 0.000 0.646 106 V HN 0.474 nan 8.190 nan 0.000 0.447 107 A N -0.217 122.545 122.820 -0.095 0.000 1.940 107 A HA -0.104 4.216 4.320 0.000 0.000 0.219 107 A C 2.251 179.814 177.584 -0.035 0.000 1.176 107 A CA 2.094 54.104 52.037 -0.045 0.000 0.631 107 A CB -0.629 18.358 19.000 -0.020 0.000 0.814 107 A HN 0.624 nan 8.150 nan 0.000 0.446 108 A N -2.100 120.696 122.820 -0.040 0.000 2.208 108 A HA 0.412 4.732 4.320 0.000 0.000 0.209 108 A C 1.813 179.379 177.584 -0.031 0.000 1.161 108 A CA 1.204 53.223 52.037 -0.030 0.000 0.782 108 A CB -0.828 18.154 19.000 -0.030 0.000 0.816 108 A HN 1.917 nan 8.150 nan 0.000 0.477 109 G N -0.930 107.843 108.800 -0.046 0.000 2.143 109 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 109 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 109 G C 0.854 175.734 174.900 -0.033 0.000 0.991 109 G CA 1.419 46.495 45.100 -0.041 0.000 0.689 109 G HN 1.268 nan 8.290 nan 0.000 0.522 110 T N -3.357 111.178 114.554 -0.032 0.000 3.044 110 T HA 0.465 4.815 4.350 0.000 0.000 0.250 110 T C 0.748 175.451 174.700 0.004 0.000 1.081 110 T CA 1.044 63.135 62.100 -0.015 0.000 1.040 110 T CB 0.502 69.361 68.868 -0.016 0.000 0.962 110 T HN 0.561 nan 8.240 nan 0.000 0.506 111 Q N 1.440 121.238 119.800 -0.002 0.000 2.423 111 Q HA 0.513 4.853 4.340 0.000 0.000 0.278 111 Q C -2.863 173.090 176.000 -0.079 0.000 1.097 111 Q CA -2.647 53.179 55.803 0.039 0.000 0.809 111 Q CB 2.498 31.357 28.738 0.201 0.000 1.391 111 Q HN 0.134 nan 8.270 nan 0.000 0.428 112 P HA 0.007 nan 4.420 nan 0.000 0.275 112 P C -1.094 176.003 177.300 -0.338 0.000 1.266 112 P CA -0.157 62.794 63.100 -0.248 0.000 0.793 112 P CB 0.483 31.977 31.700 -0.344 0.000 1.074 113 Y N -0.496 119.659 120.300 -0.242 0.000 2.511 113 Y HA 0.143 4.693 4.550 0.000 0.000 0.332 113 Y C 0.608 176.289 175.900 -0.365 0.000 1.177 113 Y CA 0.727 58.683 58.100 -0.241 0.000 1.422 113 Y CB -0.224 38.135 38.460 -0.169 0.000 1.271 113 Y HN 0.121 nan 8.280 nan 0.000 0.550 114 F N 3.108 122.997 119.950 -0.102 0.000 2.411 114 F HA 0.423 4.950 4.527 0.000 0.000 0.352 114 F C -0.866 174.864 175.800 -0.116 0.000 1.123 114 F CA -0.992 56.954 58.000 -0.090 0.000 1.044 114 F CB 0.728 39.602 39.000 -0.209 0.000 1.135 114 F HN 0.313 nan 8.300 nan 0.000 0.461 115 Y N 1.989 122.440 120.300 0.252 0.000 2.406 115 Y HA 0.419 4.969 4.550 0.000 0.000 0.340 115 Y C -0.420 175.633 175.900 0.254 0.000 0.975 115 Y CA -1.143 57.128 58.100 0.285 0.000 1.056 115 Y CB 1.703 40.328 38.460 0.276 0.000 1.210 115 Y HN 0.448 nan 8.280 nan 0.000 0.448 116 N N 2.635 121.590 118.700 0.425 0.000 2.361 116 N HA 0.530 5.270 4.740 0.000 0.000 0.302 116 N C -1.783 173.850 175.510 0.206 0.000 1.074 116 N CA -0.661 52.489 53.050 0.167 0.000 0.850 116 N CB 2.148 40.666 38.487 0.051 0.000 1.228 116 N HN 0.504 nan 8.380 nan 0.000 0.491 117 L N 2.240 123.461 121.223 -0.005 0.000 2.356 117 L HA 0.641 4.981 4.340 0.000 0.000 0.277 117 L C -1.740 175.127 176.870 -0.004 0.000 0.996 117 L CA -0.456 54.463 54.840 0.131 0.000 0.822 117 L CB 0.612 42.792 42.059 0.201 0.000 1.256 117 L HN 0.331 nan 8.230 nan 0.000 0.413 118 F N 4.801 124.789 119.950 0.063 0.000 2.467 118 F HA 0.627 5.154 4.527 0.000 0.000 0.336 118 F C -0.263 175.488 175.800 -0.081 0.000 1.123 118 F CA -0.866 57.163 58.000 0.047 0.000 0.964 118 F CB 2.013 41.028 39.000 0.025 0.000 1.136 118 F HN 0.087 nan 8.300 nan 0.000 0.447 119 V N 4.093 123.995 119.914 -0.021 0.000 2.349 119 V HA 0.523 4.643 4.120 0.000 0.000 0.284 119 V C -0.376 175.514 176.094 -0.339 0.000 1.014 119 V CA -0.854 61.305 62.300 -0.235 0.000 0.826 119 V CB 1.246 32.811 31.823 -0.429 0.000 1.009 119 V HN 0.517 nan 8.190 nan 0.000 0.431 120 R N 3.923 124.133 120.500 -0.483 0.000 2.265 120 R HA 0.716 5.056 4.340 0.000 0.000 0.319 120 R C -1.045 174.810 176.300 -0.742 0.000 1.006 120 R CA -0.094 55.746 56.100 -0.434 0.000 0.880 120 R CB 0.737 30.840 30.300 -0.328 0.000 1.077 120 R HN 0.511 nan 8.270 nan 0.000 0.454 121 F N -0.068 119.815 119.950 -0.112 0.000 2.538 121 F HA 0.445 4.972 4.527 0.000 0.000 0.325 121 F C 1.241 177.012 175.800 -0.048 0.000 1.066 121 F CA -0.958 57.002 58.000 -0.066 0.000 0.946 121 F CB 1.775 40.763 39.000 -0.020 0.000 1.199 121 F HN 0.585 nan 8.300 nan 0.000 0.473 122 A N 0.603 123.522 122.820 0.164 0.000 1.969 122 A HA 0.062 4.382 4.320 0.000 0.000 0.218 122 A C -0.114 177.522 177.584 0.087 0.000 1.169 122 A CA 2.015 54.103 52.037 0.084 0.000 0.635 122 A CB -0.869 18.173 19.000 0.070 0.000 0.810 122 A HN 0.844 nan 8.150 nan 0.000 0.445 123 D N -6.058 114.408 120.400 0.110 0.000 2.738 123 D HA 0.393 5.033 4.640 0.000 0.000 0.308 123 D C 0.825 177.154 176.300 0.048 0.000 1.311 123 D CA 0.016 54.056 54.000 0.067 0.000 0.799 123 D CB 0.239 41.067 40.800 0.047 0.000 1.332 123 D HN -0.016 nan 8.370 nan 0.000 0.441 124 G N -0.825 107.989 108.800 0.024 0.000 2.418 124 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 124 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 124 G C 1.495 176.377 174.900 -0.030 0.000 1.158 124 G CA 1.349 46.448 45.100 -0.001 0.000 0.771 124 G HN 0.403 nan 8.290 nan 0.000 0.545 125 R N 0.690 121.182 120.500 -0.012 0.000 2.081 125 R HA 0.097 4.437 4.340 0.000 0.000 0.235 125 R C 3.073 179.344 176.300 -0.047 0.000 1.131 125 R CA 1.979 58.068 56.100 -0.019 0.000 0.960 125 R CB -1.177 29.124 30.300 0.002 0.000 0.856 125 R HN 0.512 nan 8.270 nan 0.000 0.436 126 A N 0.269 123.071 122.820 -0.030 0.000 1.873 126 A HA 0.147 4.467 4.320 0.000 0.000 0.215 126 A C 2.634 180.013 177.584 -0.340 0.000 1.186 126 A CA 1.802 53.817 52.037 -0.036 0.000 0.616 126 A CB -1.233 17.851 19.000 0.140 0.000 0.823 126 A HN 0.741 nan 8.150 nan 0.000 0.442 127 A N -0.433 122.097 122.820 -0.482 0.000 1.883 127 A HA -0.207 4.113 4.320 0.000 0.000 0.217 127 A C 2.282 179.554 177.584 -0.520 0.000 1.186 127 A CA 1.664 53.156 52.037 -0.909 0.000 0.624 127 A CB -0.561 18.191 19.000 -0.413 0.000 0.822 127 A HN 0.413 nan 8.150 nan 0.000 0.444 128 R N -0.661 119.690 120.500 -0.247 0.000 2.096 128 R HA -0.164 4.176 4.340 0.000 0.000 0.240 128 R C 2.373 178.603 176.300 -0.116 0.000 1.139 128 R CA 1.619 57.643 56.100 -0.128 0.000 0.952 128 R CB -0.889 29.371 30.300 -0.066 0.000 0.854 128 R HN 0.535 nan 8.270 nan 0.000 0.436 129 A N 0.361 123.110 122.820 -0.118 0.000 2.119 129 A HA 0.042 4.362 4.320 0.000 0.000 0.217 129 A C 2.159 179.709 177.584 -0.057 0.000 1.153 129 A CA 1.311 53.309 52.037 -0.064 0.000 0.692 129 A CB -0.243 18.737 19.000 -0.033 0.000 0.799 129 A HN 0.378 nan 8.150 nan 0.000 0.458 130 A N -1.049 121.694 122.820 -0.129 0.000 2.066 130 A HA 0.354 4.674 4.320 0.000 0.000 0.218 130 A C 1.881 179.486 177.584 0.034 0.000 1.157 130 A CA 1.238 53.254 52.037 -0.034 0.000 0.670 130 A CB -1.039 17.901 19.000 -0.100 0.000 0.804 130 A HN 1.845 nan 8.150 nan 0.000 0.453 131 G N -1.533 107.271 108.800 0.007 0.000 2.295 131 G HA2 -0.330 3.630 3.960 0.000 0.000 0.287 131 G HA3 -0.330 3.630 3.960 0.000 0.000 0.287 131 G C 0.391 175.339 174.900 0.080 0.000 1.055 131 G CA 0.532 45.656 45.100 0.040 0.000 0.922 131 G HN 0.732 nan 8.290 nan 0.000 0.503 132 F N 0.695 120.620 119.950 -0.042 0.000 2.146 132 F HA 0.007 4.534 4.527 0.000 0.000 0.298 132 F C 2.362 178.175 175.800 0.023 0.000 1.096 132 F CA 2.106 60.083 58.000 -0.039 0.000 1.275 132 F CB -0.042 38.861 39.000 -0.161 0.000 1.008 132 F HN 0.374 nan 8.300 nan 0.000 0.480 133 E N 0.896 121.112 120.200 0.027 0.000 2.086 133 E HA -0.270 4.080 4.350 0.000 0.000 0.200 133 E C 2.134 178.760 176.600 0.044 0.000 1.012 133 E CA 1.994 58.461 56.400 0.112 0.000 0.812 133 E CB -0.781 29.047 29.700 0.212 0.000 0.743 133 E HN 0.404 nan 8.360 nan 0.000 0.453 134 A N 0.264 123.093 122.820 0.014 0.000 1.902 134 A HA -0.109 4.211 4.320 0.000 0.000 0.217 134 A C 2.421 179.979 177.584 -0.043 0.000 1.181 134 A CA 1.550 53.588 52.037 0.002 0.000 0.623 134 A CB -0.763 18.240 19.000 0.004 0.000 0.818 134 A HN 0.349 nan 8.150 nan 0.000 0.443 135 L N -2.170 119.006 121.223 -0.078 0.000 2.046 135 L HA -0.160 4.180 4.340 0.000 0.000 0.208 135 L C 2.486 179.300 176.870 -0.092 0.000 1.077 135 L CA 1.670 56.491 54.840 -0.032 0.000 0.747 135 L CB -0.573 41.471 42.059 -0.025 0.000 0.896 135 L HN 0.503 nan 8.230 nan 0.000 0.432 136 F N 1.259 120.932 119.950 -0.461 0.000 2.134 136 F HA -0.255 4.272 4.527 0.000 0.000 0.299 136 F C 2.567 178.335 175.800 -0.053 0.000 1.097 136 F CA 1.907 59.721 58.000 -0.309 0.000 1.264 136 F CB -0.006 38.762 39.000 -0.388 0.000 1.001 136 F HN 0.038 nan 8.300 nan 0.000 0.479 137 E N -0.146 120.149 120.200 0.157 0.000 2.077 137 E HA -0.149 4.201 4.350 0.000 0.000 0.193 137 E C 2.029 178.608 176.600 -0.034 0.000 0.989 137 E CA 2.211 58.701 56.400 0.149 0.000 0.800 137 E CB -0.661 29.136 29.700 0.161 0.000 0.746 137 E HN 0.373 nan 8.360 nan 0.000 0.452 138 T N -0.142 114.316 114.554 -0.161 0.000 2.770 138 T HA -0.063 4.287 4.350 0.000 0.000 0.263 138 T C 1.309 175.758 174.700 -0.419 0.000 1.039 138 T CA 1.442 63.334 62.100 -0.347 0.000 1.142 138 T CB -0.251 68.275 68.868 -0.571 0.000 0.868 138 T HN 0.302 nan 8.240 nan 0.000 0.435 139 H N -0.733 118.254 119.070 -0.139 0.000 2.557 139 H HA 0.381 4.937 4.556 0.000 0.000 0.281 139 H C 2.022 177.231 175.328 -0.199 0.000 0.990 139 H CA 0.516 56.471 56.048 -0.155 0.000 1.278 139 H CB 0.491 30.160 29.762 -0.156 0.000 1.451 139 H HN 0.312 nan 8.280 nan 0.000 0.516 140 I N -0.571 119.871 120.570 -0.212 0.000 2.899 140 I HA -0.095 4.075 4.170 0.000 0.000 0.257 140 I C 2.505 178.441 176.117 -0.301 0.000 1.115 140 I CA 0.251 61.364 61.300 -0.312 0.000 1.451 140 I CB -0.174 37.482 38.000 -0.573 0.000 1.251 140 I HN 0.190 nan 8.210 nan 0.000 0.456 141 H N 2.432 121.131 119.070 -0.618 0.000 2.353 141 H HA -0.154 4.402 4.556 0.000 0.000 0.298 141 H C -0.745 174.549 175.328 -0.057 0.000 1.103 141 H CA 1.672 57.540 56.048 -0.300 0.000 1.293 141 H CB -0.580 29.113 29.762 -0.114 0.000 1.372 141 H HN 0.131 nan 8.280 nan 0.000 0.501 142 P HA -0.118 nan 4.420 nan 0.000 0.223 142 P C 0.985 178.242 177.300 -0.072 0.000 1.144 142 P CA 1.119 64.157 63.100 -0.102 0.000 0.783 142 P CB -0.053 31.564 31.700 -0.138 0.000 0.771 143 L N -1.918 119.255 121.223 -0.084 0.000 2.592 143 L HA 0.107 4.447 4.340 0.000 0.000 0.227 143 L C 1.076 177.892 176.870 -0.090 0.000 1.127 143 L CA 0.093 54.794 54.840 -0.233 0.000 0.884 143 L CB -0.295 41.721 42.059 -0.073 0.000 1.065 143 L HN -0.080 nan 8.230 nan 0.000 0.457 144 L N 0.496 121.743 121.223 0.040 0.000 2.934 144 L HA 0.198 4.538 4.340 0.000 0.000 0.233 144 L C -0.626 176.127 176.870 -0.194 0.000 1.358 144 L CA -0.128 54.701 54.840 -0.019 0.000 1.233 144 L CB -0.853 41.231 42.059 0.042 0.000 1.594 144 L HN 0.219 nan 8.230 nan 0.000 0.439 145 H N -0.635 118.453 119.070 0.030 0.000 2.768 145 H HA 0.663 5.219 4.556 0.000 0.000 0.371 145 H C 0.042 175.446 175.328 0.126 0.000 1.151 145 H CA -0.433 55.653 56.048 0.065 0.000 1.165 145 H CB 1.612 31.398 29.762 0.040 0.000 1.722 145 H HN 0.266 nan 8.280 nan 0.000 0.543 154 G N -0.278 108.578 108.800 0.093 0.000 2.606 154 G HA2 0.865 4.825 3.960 0.000 0.000 0.262 154 G HA3 0.865 4.825 3.960 0.000 0.000 0.262 154 G C -2.162 172.812 174.900 0.124 0.000 1.394 154 G CA -0.693 44.459 45.100 0.087 0.000 1.044 154 G HN 0.662 nan 8.290 nan 0.000 0.553 155 P HA 0.134 nan 4.420 nan 0.000 0.269 155 P C -0.419 176.942 177.300 0.101 0.000 1.215 155 P CA -0.173 62.985 63.100 0.096 0.000 0.780 155 P CB 0.945 32.678 31.700 0.056 0.000 0.898 156 E N 1.462 121.698 120.200 0.060 0.000 2.344 156 E HA 0.127 4.477 4.350 0.000 0.000 0.270 156 E C -0.564 175.973 176.600 -0.104 0.000 1.021 156 E CA -0.376 55.915 56.400 -0.181 0.000 0.887 156 E CB 0.097 29.693 29.700 -0.173 0.000 0.997 156 E HN 0.357 nan 8.360 nan 0.000 0.429 157 L N 6.585 127.729 121.223 -0.133 0.000 2.312 157 L HA 0.225 4.565 4.340 0.000 0.000 0.287 157 L C -0.006 176.849 176.870 -0.024 0.000 1.091 157 L CA -0.446 54.365 54.840 -0.049 0.000 0.846 157 L CB 0.213 42.245 42.059 -0.045 0.000 1.219 157 L HN 0.485 nan 8.230 nan 0.000 0.439 158 L N 3.284 124.509 121.223 0.004 0.000 2.453 158 L HA 0.304 4.644 4.340 0.000 0.000 0.272 158 L C 0.735 177.634 176.870 0.048 0.000 1.182 158 L CA -0.063 54.791 54.840 0.022 0.000 0.858 158 L CB 0.719 42.789 42.059 0.018 0.000 1.120 158 L HN 0.644 nan 8.230 nan 0.000 0.474 159 A N 3.519 126.367 122.820 0.048 0.000 2.312 159 A HA 0.372 4.692 4.320 0.000 0.000 0.326 159 A C -1.009 176.596 177.584 0.035 0.000 1.172 159 A CA -0.445 51.640 52.037 0.081 0.000 0.821 159 A CB 0.618 19.705 19.000 0.145 0.000 1.166 159 A HN 0.604 nan 8.150 nan 0.000 0.493 160 Y N 2.016 122.297 120.300 -0.032 0.000 2.377 160 Y HA 0.486 5.036 4.550 0.000 0.000 0.330 160 Y C 0.366 176.199 175.900 -0.112 0.000 1.108 160 Y CA 0.403 58.471 58.100 -0.053 0.000 1.308 160 Y CB 0.493 38.968 38.460 0.025 0.000 1.216 160 Y HN 0.671 nan 8.280 nan 0.000 0.518 161 R N 4.498 124.586 120.500 -0.686 0.000 2.686 161 R HA 0.913 5.253 4.340 0.000 0.000 0.286 161 R C -1.368 174.533 176.300 -0.666 0.000 0.969 161 R CA -0.964 54.722 56.100 -0.689 0.000 0.898 161 R CB 1.952 31.509 30.300 -1.238 0.000 1.183 161 R HN 0.731 nan 8.270 nan 0.000 0.456 162 A N 1.475 124.215 122.820 -0.133 0.000 2.599 162 A HA 0.656 4.976 4.320 0.000 0.000 0.290 162 A C -1.497 176.297 177.584 0.349 0.000 1.101 162 A CA -0.688 51.366 52.037 0.028 0.000 0.674 162 A CB 1.774 20.829 19.000 0.092 0.000 1.277 162 A HN 0.342 nan 8.150 nan 0.000 0.419 163 V N 1.121 121.185 119.914 0.250 0.000 2.448 163 V HA 0.565 4.685 4.120 0.000 0.000 0.295 163 V C -0.598 175.548 176.094 0.087 0.000 1.025 163 V CA -0.257 62.174 62.300 0.220 0.000 0.859 163 V CB 1.139 33.092 31.823 0.216 0.000 0.988 163 V HN 0.674 nan 8.190 nan 0.000 0.431 164 L N 4.708 125.971 121.223 0.068 0.000 2.365 164 L HA 0.604 4.944 4.340 0.000 0.000 0.273 164 L C -0.413 176.466 176.870 0.015 0.000 1.000 164 L CA -0.585 54.256 54.840 0.002 0.000 0.819 164 L CB 2.192 44.226 42.059 -0.041 0.000 1.284 164 L HN 0.586 nan 8.230 nan 0.000 0.418 165 Q N 1.077 120.874 119.800 -0.005 0.000 2.256 165 Q HA 0.379 4.719 4.340 0.000 0.000 0.257 165 Q C -0.703 175.325 176.000 0.046 0.000 0.936 165 Q CA -0.520 55.295 55.803 0.021 0.000 0.903 165 Q CB 2.231 30.974 28.738 0.007 0.000 1.263 165 Q HN 0.511 nan 8.270 nan 0.000 0.440 166 S N 1.821 117.558 115.700 0.061 0.000 2.485 166 S HA 0.070 4.540 4.470 0.000 0.000 0.312 166 S C 1.054 175.688 174.600 0.056 0.000 1.102 166 S CA -0.400 57.843 58.200 0.072 0.000 1.066 166 S CB 0.616 63.868 63.200 0.086 0.000 1.102 166 S HN 0.470 nan 8.310 nan 0.000 0.519 167 V N 3.703 123.658 119.914 0.068 0.000 2.358 167 V HA 0.034 4.154 4.120 0.000 0.000 0.246 167 V C 0.875 176.978 176.094 0.016 0.000 1.047 167 V CA 1.082 63.419 62.300 0.061 0.000 1.035 167 V CB -0.111 31.776 31.823 0.106 0.000 0.658 167 V HN 0.613 nan 8.190 nan 0.000 0.452 168 V N -2.029 117.877 119.914 -0.013 0.000 3.167 168 V HA 0.823 4.943 4.120 0.000 0.000 0.293 168 V C -1.532 174.485 176.094 -0.128 0.000 1.379 168 V CA 0.059 62.321 62.300 -0.063 0.000 1.019 168 V CB 2.013 33.791 31.823 -0.075 0.000 1.115 168 V HN 0.375 nan 8.190 nan 0.000 0.442 169 A N 2.672 125.360 122.820 -0.220 0.000 2.569 169 A HA 1.095 5.415 4.320 0.000 0.000 0.290 169 A C -0.197 177.159 177.584 -0.380 0.000 1.136 169 A CA -0.161 51.600 52.037 -0.461 0.000 0.710 169 A CB 1.871 20.202 19.000 -1.115 0.000 1.303 169 A HN 2.355 nan 8.150 nan 0.000 0.413 170 G N -0.669 107.890 108.800 -0.401 0.000 2.523 170 G HA2 0.629 4.589 3.960 0.000 0.000 0.291 170 G HA3 0.629 4.589 3.960 0.000 0.000 0.291 170 G C -1.712 173.187 174.900 -0.001 0.000 1.450 170 G CA 0.244 45.199 45.100 -0.242 0.000 0.790 170 G HN 1.237 nan 8.290 nan 0.000 0.496 171 D N -1.884 118.521 120.400 0.008 0.000 3.076 171 D HA 0.330 4.970 4.640 0.000 0.000 0.301 171 D C 0.982 177.208 176.300 -0.123 0.000 1.260 171 D CA -0.819 53.203 54.000 0.037 0.000 1.027 171 D CB 0.621 41.551 40.800 0.217 0.000 1.370 171 D HN 0.318 nan 8.370 nan 0.000 0.602 172 R N -1.302 119.042 120.500 -0.262 0.000 2.280 172 R HA 0.064 4.404 4.340 0.000 0.000 0.207 172 R C 0.931 176.944 176.300 -0.479 0.000 1.043 172 R CA 0.932 56.775 56.100 -0.428 0.000 1.006 172 R CB -0.168 29.766 30.300 -0.610 0.000 0.885 172 R HN 0.443 nan 8.270 nan 0.000 0.467 173 H N -1.963 117.102 119.070 -0.008 0.000 2.927 173 H HA 0.424 4.980 4.556 0.000 0.000 0.255 173 H C 0.206 175.493 175.328 -0.070 0.000 0.974 173 H CA 0.551 56.589 56.048 -0.016 0.000 1.199 173 H CB 0.985 30.761 29.762 0.024 0.000 1.447 173 H HN 0.131 nan 8.280 nan 0.000 0.467 174 A N 0.915 123.691 122.820 -0.074 0.000 2.609 174 A HA 0.604 4.924 4.320 0.000 0.000 0.291 174 A C -1.261 175.950 177.584 -0.621 0.000 1.096 174 A CA -0.607 51.245 52.037 -0.308 0.000 0.684 174 A CB 1.280 20.093 19.000 -0.312 0.000 1.282 174 A HN 0.077 nan 8.150 nan 0.000 0.412 175 I N 1.030 121.247 120.570 -0.589 0.000 2.377 175 I HA 0.378 4.548 4.170 0.000 0.000 0.293 175 I C -1.397 174.322 176.117 -0.663 0.000 0.987 175 I CA -0.505 60.444 61.300 -0.586 0.000 1.185 175 I CB 1.422 39.247 38.000 -0.291 0.000 1.341 175 I HN 0.586 nan 8.210 nan 0.000 0.455 176 Y N 5.738 125.954 120.300 -0.139 0.000 2.342 176 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 176 Y C 0.907 176.738 175.900 -0.116 0.000 0.965 176 Y CA -0.751 57.276 58.100 -0.120 0.000 1.159 176 Y CB 0.981 39.349 38.460 -0.153 0.000 1.157 176 Y HN 0.457 nan 8.280 nan 0.000 0.486 177 R N 1.699 122.227 120.500 0.047 0.000 2.276 177 R HA 0.214 4.554 4.340 0.000 0.000 0.195 177 R C 1.051 177.366 176.300 0.025 0.000 0.908 177 R CA 0.226 56.329 56.100 0.006 0.000 1.083 177 R CB 0.359 30.646 30.300 -0.021 0.000 1.182 177 R HN 0.770 nan 8.270 nan 0.000 0.608 178 G N 0.139 108.964 108.800 0.042 0.000 2.569 178 G HA2 0.300 4.260 3.960 0.000 0.000 0.249 178 G HA3 0.300 4.260 3.960 0.000 0.000 0.249 178 G C 0.937 175.859 174.900 0.038 0.000 1.216 178 G CA 0.160 45.281 45.100 0.035 0.000 0.845 178 G HN 0.219 nan 8.290 nan 0.000 0.568 179 A N 0.488 123.326 122.820 0.030 0.000 1.892 179 A HA -0.134 4.186 4.320 0.000 0.000 0.218 179 A C 2.164 179.764 177.584 0.027 0.000 1.188 179 A CA 2.381 54.435 52.037 0.029 0.000 0.631 179 A CB -0.439 18.576 19.000 0.026 0.000 0.822 179 A HN 0.659 nan 8.150 nan 0.000 0.447 180 E N -0.006 120.208 120.200 0.024 0.000 2.107 180 E HA -0.105 4.245 4.350 0.000 0.000 0.191 180 E C 1.920 178.525 176.600 0.010 0.000 0.982 180 E CA 1.429 57.839 56.400 0.016 0.000 0.809 180 E CB -0.308 29.401 29.700 0.015 0.000 0.756 180 E HN 0.696 nan 8.360 nan 0.000 0.459 181 E N -0.061 120.157 120.200 0.029 0.000 2.085 181 E HA -0.192 4.158 4.350 0.000 0.000 0.194 181 E C 2.166 178.747 176.600 -0.032 0.000 0.994 181 E CA 1.384 57.802 56.400 0.029 0.000 0.801 181 E CB -0.187 29.604 29.700 0.152 0.000 0.743 181 E HN 0.367 nan 8.360 nan 0.000 0.453 182 I N 0.600 121.185 120.570 0.026 0.000 2.252 182 I HA -0.248 3.922 4.170 0.000 0.000 0.245 182 I C 2.507 178.661 176.117 0.062 0.000 1.102 182 I CA 0.904 62.228 61.300 0.040 0.000 1.385 182 I CB -0.208 37.815 38.000 0.039 0.000 1.064 182 I HN 0.016 nan 8.210 nan 0.000 0.414 183 R N 0.313 120.826 120.500 0.022 0.000 2.096 183 R HA -0.181 4.159 4.340 0.000 0.000 0.240 183 R C 2.506 178.782 176.300 -0.041 0.000 1.139 183 R CA 1.900 57.996 56.100 -0.006 0.000 0.952 183 R CB -0.557 29.736 30.300 -0.011 0.000 0.854 183 R HN 0.273 nan 8.270 nan 0.000 0.436 184 S N 0.532 116.197 115.700 -0.059 0.000 2.370 184 S HA -0.169 4.301 4.470 0.000 0.000 0.226 184 S C 1.529 176.045 174.600 -0.140 0.000 1.033 184 S CA 1.347 59.485 58.200 -0.103 0.000 1.011 184 S CB -0.327 62.801 63.200 -0.119 0.000 0.852 184 S HN 0.340 nan 8.310 nan 0.000 0.457 185 F N 2.213 121.956 119.950 -0.344 0.000 2.126 185 F HA -0.080 4.447 4.527 0.000 0.000 0.299 185 F C 1.658 177.337 175.800 -0.202 0.000 1.096 185 F CA 1.375 59.162 58.000 -0.356 0.000 1.255 185 F CB -0.297 38.453 39.000 -0.418 0.000 0.997 185 F HN 0.097 nan 8.300 nan 0.000 0.479 186 L N -0.101 121.042 121.223 -0.132 0.000 2.376 186 L HA -0.035 4.305 4.340 0.000 0.000 0.219 186 L C 2.332 179.040 176.870 -0.269 0.000 1.133 186 L CA 0.653 55.358 54.840 -0.225 0.000 0.816 186 L CB -0.525 41.490 42.059 -0.072 0.000 0.933 186 L HN 0.061 nan 8.230 nan 0.000 0.449 187 R N 0.785 121.151 120.500 -0.223 0.000 2.236 187 R HA -0.004 4.336 4.340 0.000 0.000 0.208 187 R C 0.687 176.868 176.300 -0.199 0.000 1.036 187 R CA 0.468 56.447 56.100 -0.202 0.000 1.001 187 R CB 0.112 30.327 30.300 -0.142 0.000 0.896 187 R HN 0.379 nan 8.270 nan 0.000 0.464 188 R N 0.308 120.661 120.500 -0.245 0.000 2.835 188 R HA 0.341 4.681 4.340 0.000 0.000 0.290 188 R C -2.816 173.312 176.300 -0.287 0.000 1.410 188 R CA -1.678 54.292 56.100 -0.216 0.000 1.590 188 R CB 0.437 30.636 30.300 -0.169 0.000 1.288 188 R HN -0.158 nan 8.270 nan 0.000 0.637 189 P HA -0.067 nan 4.420 nan 0.000 0.268 189 P C 0.785 177.955 177.300 -0.216 0.000 1.205 189 P CA -0.414 62.490 63.100 -0.326 0.000 0.771 189 P CB 1.440 32.984 31.700 -0.260 0.000 0.858 190 V N 2.217 122.008 119.914 -0.206 0.000 2.951 190 V HA -0.077 4.043 4.120 0.000 0.000 0.255 190 V C 1.279 177.327 176.094 -0.078 0.000 1.088 190 V CA 1.030 63.258 62.300 -0.120 0.000 1.109 190 V CB -0.846 30.917 31.823 -0.100 0.000 0.724 190 V HN 0.614 nan 8.190 nan 0.000 0.471 191 E N 1.491 121.641 120.200 -0.085 0.000 2.705 191 E HA 0.037 4.387 4.350 0.000 0.000 0.272 191 E C 0.013 176.608 176.600 -0.009 0.000 1.528 191 E CA -0.275 56.105 56.400 -0.033 0.000 1.750 191 E CB -0.673 29.010 29.700 -0.029 0.000 1.439 191 E HN 0.567 nan 8.360 nan 0.000 0.449 192 L N 1.214 122.430 121.223 -0.012 0.000 2.525 192 L HA 0.011 4.351 4.340 0.000 0.000 0.278 192 L C -1.272 175.616 176.870 0.031 0.000 1.218 192 L CA -1.218 53.625 54.840 0.005 0.000 0.878 192 L CB 0.076 42.134 42.059 -0.001 0.000 1.127 192 L HN -0.041 nan 8.230 nan 0.000 0.492 193 P HA -0.220 nan 4.420 nan 0.000 0.216 193 P C 1.237 178.573 177.300 0.061 0.000 1.153 193 P CA 1.200 64.340 63.100 0.067 0.000 0.858 193 P CB 0.064 31.808 31.700 0.074 0.000 0.789 194 E N 0.068 120.296 120.200 0.046 0.000 2.338 194 E HA -0.166 4.184 4.350 0.000 0.000 0.197 194 E C 1.582 178.207 176.600 0.043 0.000 1.007 194 E CA 0.969 57.395 56.400 0.043 0.000 0.849 194 E CB -0.667 29.053 29.700 0.033 0.000 0.774 194 E HN 0.344 nan 8.360 nan 0.000 0.506 195 R N 0.769 121.293 120.500 0.041 0.000 2.275 195 R HA 0.029 4.369 4.340 0.000 0.000 0.199 195 R C 0.153 176.485 176.300 0.053 0.000 0.989 195 R CA 0.464 56.589 56.100 0.041 0.000 1.016 195 R CB -0.128 30.190 30.300 0.031 0.000 0.918 195 R HN 0.205 nan 8.270 nan 0.000 0.473 196 E N 1.007 121.244 120.200 0.062 0.000 2.389 196 E HA -0.184 4.166 4.350 0.000 0.000 0.243 196 E C -0.256 176.390 176.600 0.076 0.000 1.154 196 E CA 0.872 57.314 56.400 0.071 0.000 0.723 196 E CB -1.707 28.031 29.700 0.064 0.000 1.261 196 E HN 0.515 nan 8.360 nan 0.000 0.390 197 T N -2.866 111.737 114.554 0.081 0.000 2.813 197 T HA 0.392 4.742 4.350 0.000 0.000 0.297 197 T C 0.445 175.221 174.700 0.126 0.000 1.036 197 T CA -0.679 61.480 62.100 0.100 0.000 1.044 197 T CB 1.759 70.674 68.868 0.079 0.000 0.993 197 T HN 0.046 nan 8.240 nan 0.000 0.535 198 V N 2.490 122.504 119.914 0.166 0.000 2.384 198 V HA 0.392 4.512 4.120 0.000 0.000 0.287 198 V C 0.553 176.835 176.094 0.313 0.000 1.020 198 V CA -0.777 61.641 62.300 0.197 0.000 0.850 198 V CB 1.437 33.311 31.823 0.085 0.000 0.987 198 V HN 1.147 nan 8.190 nan 0.000 0.436 199 T N 4.788 119.548 114.554 0.344 0.000 2.909 199 T HA 0.602 4.952 4.350 0.000 0.000 0.286 199 T C -0.158 174.854 174.700 0.519 0.000 1.002 199 T CA -0.315 62.018 62.100 0.388 0.000 1.074 199 T CB 1.579 70.657 68.868 0.351 0.000 0.984 199 T HN 0.692 nan 8.240 nan 0.000 0.495 200 V N 0.410 120.594 119.914 0.449 0.000 2.769 200 V HA 0.705 4.825 4.120 0.000 0.000 0.312 200 V C -0.704 175.637 176.094 0.411 0.000 1.061 200 V CA -0.969 61.545 62.300 0.357 0.000 0.931 200 V CB 2.031 33.873 31.823 0.032 0.000 1.010 200 V HN 0.873 nan 8.190 nan 0.000 0.433 201 E N 2.571 123.035 120.200 0.440 0.000 2.267 201 E HA 0.311 4.661 4.350 0.000 0.000 0.248 201 E C -1.248 175.505 176.600 0.254 0.000 0.899 201 E CA -0.487 56.099 56.400 0.309 0.000 0.764 201 E CB 1.556 31.413 29.700 0.263 0.000 1.227 201 E HN 0.781 nan 8.360 nan 0.000 0.421 202 N N 2.308 121.121 118.700 0.189 0.000 2.406 202 N HA 0.067 4.807 4.740 0.000 0.000 0.251 202 N C -1.334 174.258 175.510 0.135 0.000 1.069 202 N CA -0.147 53.024 53.050 0.202 0.000 0.947 202 N CB 0.263 38.892 38.487 0.236 0.000 1.111 202 N HN 0.352 nan 8.380 nan 0.000 0.497 203 H N 1.530 120.657 119.070 0.094 0.000 2.604 203 H HA 0.427 4.983 4.556 0.000 0.000 0.306 203 H C 0.305 175.668 175.328 0.058 0.000 1.075 203 H CA -0.536 55.550 56.048 0.062 0.000 1.357 203 H CB 0.710 30.474 29.762 0.002 0.000 1.426 203 H HN 0.318 nan 8.280 nan 0.000 0.470 207 P HA 0.289 nan 4.420 nan 0.000 0.268 207 P C 0.488 177.818 177.300 0.051 0.000 1.205 207 P CA 0.303 63.389 63.100 -0.022 0.000 0.771 207 P CB 0.954 32.639 31.700 -0.025 0.000 0.858 208 E N 3.155 123.397 120.200 0.069 0.000 2.110 208 E HA -0.234 4.116 4.350 0.000 0.000 0.193 208 E C 1.146 177.907 176.600 0.268 0.000 0.988 208 E CA 1.791 58.284 56.400 0.154 0.000 0.804 208 E CB -0.598 29.143 29.700 0.069 0.000 0.745 208 E HN 0.467 nan 8.360 nan 0.000 0.458 209 D N -0.390 120.089 120.400 0.132 0.000 2.378 209 D HA -0.146 4.494 4.640 0.000 0.000 0.222 209 D C 1.010 177.351 176.300 0.069 0.000 0.980 209 D CA 0.622 54.679 54.000 0.094 0.000 0.907 209 D CB 0.031 40.862 40.800 0.052 0.000 0.899 209 D HN 0.132 nan 8.370 nan 0.000 0.527 210 K N 0.315 120.765 120.400 0.083 0.000 2.360 210 K HA 0.001 4.321 4.320 0.000 0.000 0.196 210 K C 2.005 178.670 176.600 0.107 0.000 1.049 210 K CA 0.130 56.453 56.287 0.060 0.000 1.049 210 K CB -0.206 32.304 32.500 0.016 0.000 0.881 210 K HN 0.516 nan 8.250 nan 0.000 0.542 211 H N 0.280 119.420 119.070 0.117 0.000 2.389 211 H HA 0.096 4.652 4.556 0.000 0.000 0.299 211 H C 1.600 177.104 175.328 0.293 0.000 1.081 211 H CA 1.339 57.532 56.048 0.241 0.000 1.345 211 H CB -0.006 29.933 29.762 0.294 0.000 1.393 211 H HN 0.002 nan 8.280 nan 0.000 0.520 212 A N 1.850 124.353 122.820 -0.529 0.000 1.902 212 A HA 0.032 4.352 4.320 0.000 0.000 0.217 212 A C 2.741 180.288 177.584 -0.062 0.000 1.181 212 A CA 1.911 53.751 52.037 -0.329 0.000 0.623 212 A CB -1.061 17.724 19.000 -0.358 0.000 0.818 212 A HN 0.623 nan 8.150 nan 0.000 0.443 213 A N -2.200 120.611 122.820 -0.016 0.000 2.066 213 A HA -0.062 4.258 4.320 0.000 0.000 0.218 213 A C 1.886 179.523 177.584 0.089 0.000 1.157 213 A CA 1.311 53.366 52.037 0.029 0.000 0.670 213 A CB -0.693 18.325 19.000 0.030 0.000 0.804 213 A HN 0.853 nan 8.150 nan 0.000 0.453 214 W N 0.909 122.171 121.300 -0.064 0.000 2.476 214 W HA -0.022 4.638 4.660 0.000 0.000 0.281 214 W C 1.763 178.226 176.519 -0.093 0.000 1.230 214 W CA 1.427 58.728 57.345 -0.073 0.000 1.287 214 W CB 0.019 29.436 29.460 -0.072 0.000 1.108 214 W HN 0.444 nan 8.180 nan 0.000 0.567 215 E N 0.151 120.322 120.200 -0.049 0.000 2.085 215 E HA -0.233 4.117 4.350 0.000 0.000 0.194 215 E C -0.340 176.079 176.600 -0.302 0.000 0.994 215 E CA 1.780 58.031 56.400 -0.248 0.000 0.801 215 E CB -1.399 28.314 29.700 0.021 0.000 0.743 215 E HN 0.236 nan 8.360 nan 0.000 0.453 216 P HA -0.178 nan 4.420 nan 0.000 0.218 216 P C 0.928 178.089 177.300 -0.231 0.000 1.148 216 P CA 1.344 64.341 63.100 -0.171 0.000 0.822 216 P CB -0.001 31.634 31.700 -0.108 0.000 0.784 217 Q N -0.846 118.769 119.800 -0.308 0.000 2.167 217 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 217 Q C 1.963 177.707 176.000 -0.426 0.000 0.970 217 Q CA 1.051 56.657 55.803 -0.327 0.000 0.855 217 Q CB -0.606 27.947 28.738 -0.309 0.000 0.911 217 Q HN 0.157 nan 8.270 nan 0.000 0.438 218 V N 1.142 120.672 119.914 -0.640 0.000 2.515 218 V HA -0.197 3.923 4.120 0.000 0.000 0.250 218 V C 2.287 178.181 176.094 -0.333 0.000 1.058 218 V CA 1.514 63.452 62.300 -0.604 0.000 1.064 218 V CB -0.887 30.417 31.823 -0.864 0.000 0.675 218 V HN 0.351 nan 8.190 nan 0.000 0.461 219 A N 0.515 123.169 122.820 -0.277 0.000 2.024 219 A HA -0.160 4.160 4.320 0.000 0.000 0.220 219 A C 2.056 179.549 177.584 -0.151 0.000 1.164 219 A CA 1.504 53.431 52.037 -0.183 0.000 0.643 219 A CB -0.475 18.432 19.000 -0.155 0.000 0.806 219 A HN 0.416 nan 8.150 nan 0.000 0.451 220 I N 0.151 120.624 120.570 -0.162 0.000 2.423 220 I HA -0.232 3.938 4.170 0.000 0.000 0.254 220 I C 2.270 178.322 176.117 -0.109 0.000 1.151 220 I CA 0.922 62.145 61.300 -0.130 0.000 1.421 220 I CB -1.473 36.445 38.000 -0.137 0.000 1.079 220 I HN 0.327 nan 8.210 nan 0.000 0.431 221 L N -0.380 120.772 121.223 -0.118 0.000 2.127 221 L HA -0.204 4.136 4.340 0.000 0.000 0.211 221 L C 2.443 179.307 176.870 -0.011 0.000 1.089 221 L CA 0.789 55.597 54.840 -0.053 0.000 0.757 221 L CB -0.472 41.566 42.059 -0.035 0.000 0.899 221 L HN 0.229 nan 8.230 nan 0.000 0.434 222 L N -0.462 120.727 121.223 -0.057 0.000 2.156 222 L HA -0.181 4.159 4.340 0.000 0.000 0.208 222 L C 2.493 179.324 176.870 -0.064 0.000 1.095 222 L CA 1.492 56.290 54.840 -0.069 0.000 0.770 222 L CB -0.978 41.012 42.059 -0.114 0.000 0.914 222 L HN 0.345 nan 8.230 nan 0.000 0.439 223 Q N -0.156 119.607 119.800 -0.062 0.000 2.123 223 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 223 Q C 2.206 178.199 176.000 -0.012 0.000 0.966 223 Q CA 1.190 56.962 55.803 -0.051 0.000 0.845 223 Q CB -0.032 28.670 28.738 -0.059 0.000 0.907 223 Q HN 0.233 nan 8.270 nan 0.000 0.439 224 V N 0.607 120.528 119.914 0.012 0.000 2.358 224 V HA -0.237 3.883 4.120 0.000 0.000 0.246 224 V C 2.244 178.410 176.094 0.119 0.000 1.047 224 V CA 1.732 64.076 62.300 0.073 0.000 1.035 224 V CB -1.167 30.717 31.823 0.101 0.000 0.658 224 V HN 0.505 nan 8.190 nan 0.000 0.452 225 A N -0.855 122.024 122.820 0.099 0.000 1.933 225 A HA -0.316 4.004 4.320 0.000 0.000 0.218 225 A C 2.248 179.842 177.584 0.016 0.000 1.175 225 A CA 2.155 54.233 52.037 0.069 0.000 0.628 225 A CB -0.540 18.465 19.000 0.008 0.000 0.814 225 A HN 0.609 nan 8.150 nan 0.000 0.444 226 Q N -0.973 118.820 119.800 -0.012 0.000 2.119 226 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 226 Q C 0.783 176.799 176.000 0.026 0.000 0.972 226 Q CA 1.767 57.549 55.803 -0.035 0.000 0.847 226 Q CB 0.001 28.703 28.738 -0.061 0.000 0.903 226 Q HN 0.616 nan 8.270 nan 0.000 0.433 227 D N -0.317 120.119 120.400 0.060 0.000 2.380 227 D HA 0.010 4.650 4.640 0.000 0.000 0.212 227 D C 0.284 176.647 176.300 0.104 0.000 1.021 227 D CA 0.712 54.761 54.000 0.082 0.000 0.884 227 D CB 0.396 41.211 40.800 0.025 0.000 1.001 227 D HN 0.274 nan 8.370 nan 0.000 0.506 228 T N -0.367 114.263 114.554 0.127 0.000 2.837 228 T HA 0.584 4.934 4.350 0.000 0.000 0.285 228 T C -0.192 174.593 174.700 0.141 0.000 0.984 228 T CA -0.759 61.375 62.100 0.056 0.000 1.049 228 T CB 0.823 69.806 68.868 0.191 0.000 0.947 228 T HN 0.046 nan 8.240 nan 0.000 0.472 229 F N -1.090 118.749 119.950 -0.185 0.000 2.713 229 F HA 0.826 5.353 4.527 0.000 0.000 0.311 229 F C -1.221 174.194 175.800 -0.642 0.000 1.141 229 F CA -1.203 56.391 58.000 -0.677 0.000 0.939 229 F CB 1.274 40.067 39.000 -0.346 0.000 1.325 229 F HN 0.433 nan 8.300 nan 0.000 0.453 230 E N 1.636 121.492 120.200 -0.572 0.000 2.293 230 E HA 0.442 4.792 4.350 0.000 0.000 0.270 230 E C -2.969 173.571 176.600 -0.101 0.000 0.879 230 E CA -2.007 54.293 56.400 -0.168 0.000 0.756 230 E CB 2.949 32.688 29.700 0.066 0.000 1.208 230 E HN 0.337 nan 8.360 nan 0.000 0.428 231 P HA 0.164 nan 4.420 nan 0.000 0.277 231 P C 0.211 177.496 177.300 -0.026 0.000 1.240 231 P CA -0.023 62.992 63.100 -0.142 0.000 0.798 231 P CB 1.049 32.579 31.700 -0.283 0.000 0.979 232 Q N 0.360 120.107 119.800 -0.088 0.000 2.224 232 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 232 Q C 0.380 176.381 176.000 0.002 0.000 0.970 232 Q CA 1.218 56.893 55.803 -0.213 0.000 0.865 232 Q CB -0.040 28.562 28.738 -0.225 0.000 0.922 232 Q HN 0.522 nan 8.270 nan 0.000 0.445 233 D N 0.825 121.247 120.400 0.037 0.000 2.358 233 D HA -0.013 4.627 4.640 0.000 0.000 0.224 233 D C 0.027 176.366 176.300 0.065 0.000 1.123 233 D CA 0.099 54.134 54.000 0.059 0.000 0.833 233 D CB 0.100 40.910 40.800 0.017 0.000 0.946 233 D HN 0.143 nan 8.370 nan 0.000 0.505 234 E N 2.803 123.063 120.200 0.100 0.000 2.585 234 E HA -0.062 4.288 4.350 0.000 0.000 0.252 234 E C -1.427 175.167 176.600 -0.009 0.000 0.981 234 E CA -0.932 55.470 56.400 0.003 0.000 0.943 234 E CB 1.428 31.098 29.700 -0.051 0.000 0.923 234 E HN 0.048 nan 8.360 nan 0.000 0.486 235 P HA -0.103 nan 4.420 nan 0.000 0.223 235 P C 1.070 178.341 177.300 -0.049 0.000 1.151 235 P CA 0.801 63.887 63.100 -0.023 0.000 0.787 235 P CB 0.163 31.850 31.700 -0.021 0.000 0.788 236 S N -1.048 114.595 115.700 -0.094 0.000 2.561 236 S HA 0.205 4.675 4.470 0.000 0.000 0.225 236 S C 1.631 176.126 174.600 -0.175 0.000 0.977 236 S CA 0.622 58.754 58.200 -0.112 0.000 0.926 236 S CB -1.413 61.719 63.200 -0.113 0.000 0.769 236 S HN 0.296 nan 8.310 nan 0.000 0.533 237 G N -0.051 108.591 108.800 -0.264 0.000 2.160 237 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 237 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 237 G C 0.447 174.793 174.900 -0.924 0.000 1.022 237 G CA 0.273 45.122 45.100 -0.419 0.000 0.741 237 G HN 0.775 nan 8.290 nan 0.000 0.508 238 V N -0.927 118.403 119.914 -0.974 0.000 3.371 238 V HA 0.662 4.782 4.120 0.000 0.000 0.246 238 V C 1.652 177.255 176.094 -0.818 0.000 1.303 238 V CA 1.417 63.240 62.300 -0.795 0.000 1.156 238 V CB 0.197 31.815 31.823 -0.342 0.000 0.929 238 V HN 2.166 nan 8.190 nan 0.000 0.459 239 G N 0.375 108.750 108.800 -0.709 0.000 2.566 239 G HA2 -0.064 3.896 3.960 0.000 0.000 0.599 239 G HA3 -0.064 3.896 3.960 0.000 0.000 0.599 239 G C -1.165 173.651 174.900 -0.140 0.000 1.292 239 G CA -0.505 44.463 45.100 -0.221 0.000 0.922 239 G HN 0.214 nan 8.290 nan 0.000 0.514 240 L N 0.551 121.725 121.223 -0.083 0.000 2.319 240 L HA 0.562 4.902 4.340 0.000 0.000 0.267 240 L C -2.153 174.799 176.870 0.135 0.000 1.011 240 L CA -2.214 52.615 54.840 -0.019 0.000 0.818 240 L CB 2.495 44.486 42.059 -0.114 0.000 1.316 240 L HN 0.335 nan 8.230 nan 0.000 0.432 241 P HA 0.035 nan 4.420 nan 0.000 0.267 241 P C -0.132 177.324 177.300 0.260 0.000 1.205 241 P CA -0.083 63.139 63.100 0.204 0.000 0.765 241 P CB 0.534 32.328 31.700 0.156 0.000 0.828 242 G N 2.294 111.278 108.800 0.306 0.000 2.554 242 G HA2 0.453 4.413 3.960 0.000 0.000 0.238 242 G HA3 0.453 4.413 3.960 0.000 0.000 0.238 242 G C -0.560 174.437 174.900 0.161 0.000 1.259 242 G CA 0.172 45.450 45.100 0.296 0.000 0.843 242 G HN 0.652 nan 8.290 nan 0.000 0.582 243 A N 1.300 124.080 122.820 -0.066 0.000 2.593 243 A HA 0.700 5.020 4.320 0.000 0.000 0.290 243 A C 1.094 178.233 177.584 -0.743 0.000 1.126 243 A CA -0.432 51.287 52.037 -0.531 0.000 0.695 243 A CB 1.281 20.068 19.000 -0.354 0.000 1.290 243 A HN 0.685 nan 8.150 nan 0.000 0.414 244 R N 0.638 120.357 120.500 -1.302 0.000 2.105 244 R HA -0.145 4.195 4.340 0.000 0.000 0.239 244 R C 0.445 176.486 176.300 -0.431 0.000 1.135 244 R CA 2.790 58.292 56.100 -0.998 0.000 0.967 244 R CB -0.181 29.547 30.300 -0.954 0.000 0.861 244 R HN 0.785 nan 8.270 nan 0.000 0.442 245 D N -0.685 119.493 120.400 -0.370 0.000 2.525 245 D HA 0.073 4.713 4.640 0.000 0.000 0.229 245 D C -0.773 175.383 176.300 -0.240 0.000 1.202 245 D CA -0.511 53.343 54.000 -0.242 0.000 0.828 245 D CB -0.691 39.989 40.800 -0.201 0.000 1.008 245 D HN 0.391 nan 8.370 nan 0.000 0.493 246 N N -1.084 117.460 118.700 -0.261 0.000 2.774 246 N HA 0.345 5.085 4.740 0.000 0.000 0.264 246 N C -0.181 175.212 175.510 -0.196 0.000 1.415 246 N CA -0.933 51.913 53.050 -0.340 0.000 0.815 246 N CB 1.131 39.271 38.487 -0.579 0.000 1.514 246 N HN -0.158 nan 8.380 nan 0.000 0.523 247 R N -0.883 119.500 120.500 -0.195 0.000 2.546 247 R HA 0.221 4.561 4.340 0.000 0.000 0.320 247 R C -0.467 176.006 176.300 0.288 0.000 1.021 247 R CA -0.376 55.758 56.100 0.055 0.000 1.088 247 R CB -0.089 30.257 30.300 0.077 0.000 1.278 247 R HN 0.441 nan 8.270 nan 0.000 0.557 248 Y N 0.996 121.396 120.300 0.167 0.000 2.379 248 Y HA 0.124 4.674 4.550 0.000 0.000 0.337 248 Y C 0.321 176.417 175.900 0.328 0.000 1.238 248 Y CA -1.106 57.102 58.100 0.180 0.000 1.405 248 Y CB 0.140 38.662 38.460 0.103 0.000 1.310 248 Y HN 0.053 nan 8.280 nan 0.000 0.569 249 Y N -1.682 118.809 120.300 0.319 0.000 2.521 249 Y HA 0.650 5.200 4.550 0.000 0.000 0.328 249 Y C -1.010 175.059 175.900 0.282 0.000 1.151 249 Y CA -1.994 56.273 58.100 0.278 0.000 1.054 249 Y CB 0.817 39.424 38.460 0.246 0.000 1.338 249 Y HN 0.487 nan 8.280 nan 0.000 0.453 250 R N 2.614 123.299 120.500 0.308 0.000 2.582 250 R HA 0.324 4.664 4.340 0.000 0.000 0.271 250 R C -0.321 176.189 176.300 0.351 0.000 1.078 250 R CA -0.874 55.340 56.100 0.191 0.000 1.127 250 R CB 0.714 31.101 30.300 0.145 0.000 1.038 250 R HN 0.667 nan 8.270 nan 0.000 0.500 251 K N 1.258 121.768 120.400 0.184 0.000 2.542 251 K HA -0.031 4.289 4.320 0.000 0.000 0.276 251 K C 0.243 176.855 176.600 0.020 0.000 0.963 251 K CA 0.055 56.453 56.287 0.185 0.000 0.975 251 K CB 0.293 32.812 32.500 0.031 0.000 0.901 251 K HN 0.641 nan 8.250 nan 0.000 0.506 252 A N 2.531 125.127 122.820 -0.373 0.000 2.547 252 A HA -0.055 4.265 4.320 0.000 0.000 0.233 252 A C 1.195 178.492 177.584 -0.478 0.000 1.067 252 A CA 0.193 51.597 52.037 -1.055 0.000 0.763 252 A CB 0.029 18.272 19.000 -1.262 0.000 1.007 252 A HN 0.772 nan 8.150 nan 0.000 0.506 253 L N 0.928 121.891 121.223 -0.433 0.000 2.162 253 L HA 0.089 4.429 4.340 0.000 0.000 0.205 253 L C 1.035 177.804 176.870 -0.168 0.000 1.086 253 L CA 1.337 56.046 54.840 -0.218 0.000 0.778 253 L CB -0.247 41.729 42.059 -0.137 0.000 0.928 253 L HN 0.926 nan 8.230 nan 0.000 0.446 254 S N -2.224 113.346 115.700 -0.216 0.000 2.567 254 S HA 0.567 5.037 4.470 0.000 0.000 0.270 254 S C -0.695 173.848 174.600 -0.096 0.000 1.152 254 S CA -0.788 57.392 58.200 -0.034 0.000 0.835 254 S CB 2.207 65.474 63.200 0.111 0.000 1.115 254 S HN -0.082 nan 8.310 nan 0.000 0.459 255 T N 1.322 115.880 114.554 0.007 0.000 2.952 255 T HA 0.681 5.031 4.350 0.000 0.000 0.305 255 T C -1.567 173.129 174.700 -0.007 0.000 1.064 255 T CA -0.582 61.509 62.100 -0.015 0.000 1.008 255 T CB 1.767 70.615 68.868 -0.034 0.000 1.078 255 T HN 0.784 nan 8.240 nan 0.000 0.459 256 E N 2.717 122.955 120.200 0.063 0.000 2.275 256 E HA 0.426 4.776 4.350 0.000 0.000 0.270 256 E C -1.231 175.444 176.600 0.124 0.000 0.882 256 E CA -0.781 55.667 56.400 0.081 0.000 0.758 256 E CB 1.087 30.957 29.700 0.284 0.000 1.195 256 E HN 0.355 nan 8.360 nan 0.000 0.419 257 I N 5.572 126.188 120.570 0.076 0.000 2.307 257 I HA 0.284 4.454 4.170 0.000 0.000 0.289 257 I C -0.190 176.019 176.117 0.152 0.000 1.021 257 I CA -0.533 60.839 61.300 0.120 0.000 1.224 257 I CB 0.607 38.647 38.000 0.067 0.000 1.376 257 I HN 0.526 nan 8.210 nan 0.000 0.470 258 L N 6.733 128.058 121.223 0.170 0.000 2.282 258 L HA 0.505 4.845 4.340 0.000 0.000 0.288 258 L C 0.478 177.412 176.870 0.106 0.000 1.033 258 L CA -0.461 54.440 54.840 0.102 0.000 0.807 258 L CB 1.335 43.401 42.059 0.012 0.000 1.209 258 L HN 0.508 nan 8.230 nan 0.000 0.423 259 R N 3.084 123.591 120.500 0.012 0.000 2.338 259 R HA 0.239 4.579 4.340 0.000 0.000 0.317 259 R C -0.457 175.698 176.300 -0.242 0.000 0.968 259 R CA -0.757 55.194 56.100 -0.248 0.000 0.849 259 R CB 1.172 31.419 30.300 -0.088 0.000 1.128 259 R HN 0.592 nan 8.270 nan 0.000 0.448 260 N N 2.788 121.295 118.700 -0.321 0.000 2.454 260 N HA -0.059 4.681 4.740 0.000 0.000 0.260 260 N C 0.524 175.907 175.510 -0.213 0.000 1.218 260 N CA 0.559 53.499 53.050 -0.183 0.000 0.904 260 N CB 1.474 39.890 38.487 -0.120 0.000 1.065 260 N HN 0.712 nan 8.380 nan 0.000 0.462 261 A N 4.354 127.048 122.820 -0.209 0.000 2.121 261 A HA -0.070 4.250 4.320 0.000 0.000 0.218 261 A C 0.275 177.541 177.584 -0.530 0.000 1.154 261 A CA 1.018 52.839 52.037 -0.359 0.000 0.679 261 A CB -0.189 18.554 19.000 -0.427 0.000 0.795 261 A HN 0.753 nan 8.150 nan 0.000 0.458 262 H N -1.138 117.892 119.070 -0.067 0.000 2.538 262 H HA 0.564 5.120 4.556 0.000 0.000 0.353 262 H C 0.003 175.273 175.328 -0.097 0.000 1.109 262 H CA -0.523 55.488 56.048 -0.061 0.000 1.192 262 H CB 1.472 31.213 29.762 -0.035 0.000 1.555 262 H HN 0.246 nan 8.280 nan 0.000 0.518 263 A N 2.224 125.052 122.820 0.013 0.000 2.445 263 A HA 0.078 4.398 4.320 0.000 0.000 0.242 263 A C 0.078 177.658 177.584 -0.007 0.000 1.075 263 A CA -0.311 51.700 52.037 -0.043 0.000 0.777 263 A CB 0.080 19.054 19.000 -0.044 0.000 1.013 263 A HN 0.648 nan 8.150 nan 0.000 0.493 264 D N 2.172 122.553 120.400 -0.030 0.000 2.564 264 D HA 0.401 5.041 4.640 0.000 0.000 0.226 264 D C 1.377 177.654 176.300 -0.038 0.000 1.149 264 D CA 1.303 55.280 54.000 -0.039 0.000 0.994 264 D CB 0.166 40.946 40.800 -0.035 0.000 1.029 264 D HN 0.944 nan 8.370 nan 0.000 0.517 265 G N 2.541 111.326 108.800 -0.025 0.000 2.602 265 G HA2 -0.364 3.596 3.960 0.000 0.000 0.310 265 G HA3 -0.364 3.596 3.960 0.000 0.000 0.310 265 G C 1.075 175.971 174.900 -0.006 0.000 1.183 265 G CA 0.166 45.258 45.100 -0.013 0.000 0.979 265 G HN 0.555 nan 8.290 nan 0.000 0.545 266 G N 0.112 108.907 108.800 -0.008 0.000 3.088 266 G HA2 0.494 4.454 3.960 0.000 0.000 0.212 266 G HA3 0.494 4.454 3.960 0.000 0.000 0.212 266 G C 0.420 175.316 174.900 -0.007 0.000 1.173 266 G CA 0.565 45.666 45.100 0.000 0.000 0.779 266 G HN 0.639 nan 8.290 nan 0.000 0.540 267 L N -0.171 121.040 121.223 -0.021 0.000 2.362 267 L HA 0.667 5.007 4.340 0.000 0.000 0.271 267 L C -0.309 176.531 176.870 -0.051 0.000 1.002 267 L CA -1.332 53.490 54.840 -0.029 0.000 0.818 267 L CB 2.444 44.486 42.059 -0.028 0.000 1.298 267 L HN -0.102 nan 8.230 nan 0.000 0.420 268 R N 2.277 122.742 120.500 -0.060 0.000 2.439 268 R HA 0.708 5.048 4.340 0.000 0.000 0.310 268 R C -0.909 175.331 176.300 -0.099 0.000 0.955 268 R CA -0.265 55.752 56.100 -0.137 0.000 0.853 268 R CB 1.639 31.808 30.300 -0.218 0.000 1.171 268 R HN 0.685 nan 8.270 nan 0.000 0.449 269 A N 4.135 126.866 122.820 -0.149 0.000 2.327 269 A HA 0.577 4.897 4.320 0.000 0.000 0.283 269 A C -1.199 176.223 177.584 -0.270 0.000 1.127 269 A CA -0.100 51.891 52.037 -0.076 0.000 0.810 269 A CB 0.235 19.246 19.000 0.017 0.000 1.066 269 A HN 0.706 nan 8.150 nan 0.000 0.492 270 Y N 0.242 120.559 120.300 0.027 0.000 2.576 270 Y HA 0.704 5.254 4.550 0.000 0.000 0.346 270 Y C 0.161 176.054 175.900 -0.012 0.000 1.018 270 Y CA -0.536 57.600 58.100 0.059 0.000 1.050 270 Y CB 1.977 40.559 38.460 0.203 0.000 1.280 270 Y HN 0.576 nan 8.280 nan 0.000 0.474 274 G N 2.682 111.523 108.800 0.068 0.000 2.481 274 G HA2 0.563 4.523 3.960 0.000 0.000 0.315 274 G HA3 0.563 4.523 3.960 0.000 0.000 0.315 274 G C -1.138 173.737 174.900 -0.041 0.000 1.231 274 G CA -0.499 44.611 45.100 0.017 0.000 0.968 274 G HN 0.330 nan 8.290 nan 0.000 0.482 275 V N 0.522 120.302 119.914 -0.224 0.000 2.540 275 V HA 0.667 4.787 4.120 0.000 0.000 0.302 275 V C -1.097 174.821 176.094 -0.293 0.000 1.035 275 V CA -0.605 61.626 62.300 -0.114 0.000 0.873 275 V CB 1.512 33.252 31.823 -0.139 0.000 0.992 275 V HN 0.780 nan 8.190 nan 0.000 0.428 276 W N 1.245 122.591 121.300 0.077 0.000 2.882 276 W HA 0.563 5.223 4.660 0.000 0.000 0.345 276 W C 1.162 177.726 176.519 0.076 0.000 1.125 276 W CA -0.683 56.722 57.345 0.101 0.000 1.167 276 W CB 1.420 30.972 29.460 0.152 0.000 1.431 276 W HN 0.555 nan 8.180 nan 0.000 0.543 277 E N 0.574 120.970 120.200 0.327 0.000 2.208 277 E HA -0.048 4.302 4.350 0.000 0.000 0.193 277 E C 0.438 177.153 176.600 0.193 0.000 0.988 277 E CA 1.144 57.671 56.400 0.212 0.000 0.828 277 E CB 0.246 30.051 29.700 0.176 0.000 0.763 277 E HN 0.326 nan 8.360 nan 0.000 0.478 278 S N -1.796 114.039 115.700 0.224 0.000 2.587 278 S HA 0.188 4.658 4.470 0.000 0.000 0.269 278 S C 0.549 175.114 174.600 -0.058 0.000 1.154 278 S CA -0.831 57.419 58.200 0.082 0.000 0.824 278 S CB 1.542 64.826 63.200 0.140 0.000 1.118 278 S HN -0.146 nan 8.310 nan 0.000 0.462 279 V N 0.559 120.240 119.914 -0.388 0.000 2.332 279 V HA -0.150 3.970 4.120 0.000 0.000 0.248 279 V C 1.922 177.700 176.094 -0.527 0.000 1.055 279 V CA 2.252 64.075 62.300 -0.795 0.000 1.038 279 V CB -1.005 29.994 31.823 -1.373 0.000 0.651 279 V HN 0.872 nan 8.190 nan 0.000 0.450 280 W N -0.103 121.144 121.300 -0.089 0.000 2.388 280 W HA -0.113 4.547 4.660 0.000 0.000 0.294 280 W C 2.304 178.818 176.519 -0.008 0.000 1.212 280 W CA 0.787 58.114 57.345 -0.030 0.000 1.271 280 W CB -0.510 28.952 29.460 0.004 0.000 1.126 280 W HN 0.241 nan 8.180 nan 0.000 0.535 281 D N -1.040 119.501 120.400 0.234 0.000 2.104 281 D HA -0.261 4.379 4.640 0.000 0.000 0.194 281 D C 1.928 178.096 176.300 -0.220 0.000 0.994 281 D CA 1.746 55.887 54.000 0.236 0.000 0.830 281 D CB -1.016 40.066 40.800 0.470 0.000 0.959 281 D HN 0.266 nan 8.370 nan 0.000 0.452 282 H N 1.126 119.827 119.070 -0.614 0.000 2.321 282 H HA -0.091 4.465 4.556 0.000 0.000 0.300 282 H C 1.657 176.655 175.328 -0.550 0.000 1.087 282 H CA 1.376 56.706 56.048 -1.196 0.000 1.319 282 H CB 0.398 29.568 29.762 -0.986 0.000 1.379 282 H HN 0.039 nan 8.280 nan 0.000 0.501 283 E N 0.787 120.835 120.200 -0.252 0.000 2.058 283 E HA -0.141 4.209 4.350 0.000 0.000 0.194 283 E C 2.058 178.548 176.600 -0.183 0.000 0.997 283 E CA 0.676 56.998 56.400 -0.130 0.000 0.801 283 E CB -0.334 29.423 29.700 0.095 0.000 0.746 283 E HN 0.529 nan 8.360 nan 0.000 0.450 284 N N 0.815 119.439 118.700 -0.128 0.000 2.244 284 N HA -0.114 4.626 4.740 0.000 0.000 0.183 284 N C 1.883 177.096 175.510 -0.495 0.000 1.016 284 N CA 1.322 54.299 53.050 -0.121 0.000 0.866 284 N CB -0.398 38.166 38.487 0.129 0.000 0.980 284 N HN 0.177 nan 8.380 nan 0.000 0.430 285 S N 0.158 115.260 115.700 -0.998 0.000 2.400 285 S HA -0.155 4.315 4.470 0.000 0.000 0.232 285 S C 1.649 175.691 174.600 -0.931 0.000 1.025 285 S CA 0.879 58.229 58.200 -1.416 0.000 0.993 285 S CB -0.587 61.895 63.200 -1.197 0.000 0.808 285 S HN 0.399 nan 8.310 nan 0.000 0.478 286 H N 0.744 119.326 119.070 -0.813 0.000 2.524 286 H HA 0.208 4.764 4.556 0.000 0.000 0.282 286 H C 1.581 176.809 175.328 -0.167 0.000 1.016 286 H CA 1.187 56.886 56.048 -0.581 0.000 1.270 286 H CB 0.033 29.500 29.762 -0.492 0.000 1.394 286 H HN 0.429 nan 8.280 nan 0.000 0.568 287 L N 0.107 121.298 121.223 -0.053 0.000 2.567 287 L HA 0.025 4.365 4.340 0.000 0.000 0.225 287 L C 0.748 177.663 176.870 0.076 0.000 1.119 287 L CA -0.022 54.843 54.840 0.041 0.000 0.871 287 L CB 0.267 42.352 42.059 0.044 0.000 1.036 287 L HN 0.014 nan 8.230 nan 0.000 0.459 288 D N 0.810 121.254 120.400 0.072 0.000 2.348 288 D HA 0.062 4.702 4.640 0.000 0.000 0.253 288 D C -1.672 174.716 176.300 0.147 0.000 1.161 288 D CA -1.732 52.357 54.000 0.147 0.000 0.876 288 D CB 1.905 42.839 40.800 0.224 0.000 1.160 288 D HN -0.124 nan 8.370 nan 0.000 0.459 289 P HA -0.085 nan 4.420 nan 0.000 0.219 289 P C 1.131 178.471 177.300 0.067 0.000 1.146 289 P CA 1.039 64.186 63.100 0.079 0.000 0.808 289 P CB 0.280 32.013 31.700 0.055 0.000 0.779 290 R N -1.995 118.554 120.500 0.081 0.000 2.096 290 R HA -0.113 4.227 4.340 0.000 0.000 0.235 290 R C 2.199 178.536 176.300 0.063 0.000 1.127 290 R CA 1.166 57.300 56.100 0.058 0.000 0.968 290 R CB -0.935 29.403 30.300 0.062 0.000 0.861 290 R HN 0.231 nan 8.270 nan 0.000 0.440 291 F N 1.363 121.307 119.950 -0.010 0.000 2.128 291 F HA -0.074 4.453 4.527 0.000 0.000 0.295 291 F C 1.880 177.654 175.800 -0.044 0.000 1.100 291 F CA 1.223 59.194 58.000 -0.048 0.000 1.260 291 F CB -0.195 38.734 39.000 -0.119 0.000 1.009 291 F HN -0.144 nan 8.300 nan 0.000 0.476 292 L N 0.242 121.494 121.223 0.048 0.000 2.043 292 L HA -0.277 4.063 4.340 0.000 0.000 0.212 292 L C 2.788 179.589 176.870 -0.115 0.000 1.075 292 L CA 1.392 56.223 54.840 -0.016 0.000 0.752 292 L CB -1.244 40.862 42.059 0.077 0.000 0.891 292 L HN 0.292 nan 8.230 nan 0.000 0.432 293 A N -0.320 122.449 122.820 -0.086 0.000 1.898 293 A HA -0.116 4.204 4.320 0.000 0.000 0.216 293 A C 2.486 179.989 177.584 -0.136 0.000 1.181 293 A CA 1.688 53.675 52.037 -0.083 0.000 0.620 293 A CB -0.636 18.336 19.000 -0.048 0.000 0.819 293 A HN 0.411 nan 8.150 nan 0.000 0.442 294 A N -0.486 122.211 122.820 -0.205 0.000 1.929 294 A HA 0.327 4.647 4.320 0.000 0.000 0.216 294 A C 2.370 179.769 177.584 -0.309 0.000 1.176 294 A CA 1.611 53.506 52.037 -0.237 0.000 0.628 294 A CB -0.722 18.133 19.000 -0.242 0.000 0.816 294 A HN 0.973 nan 8.150 nan 0.000 0.444 295 A N -0.491 122.038 122.820 -0.485 0.000 2.067 295 A HA 0.295 4.615 4.320 0.000 0.000 0.217 295 A C 2.228 179.701 177.584 -0.186 0.000 1.156 295 A CA 1.385 53.146 52.037 -0.459 0.000 0.683 295 A CB -1.039 17.469 19.000 -0.819 0.000 0.808 295 A HN 0.598 nan 8.150 nan 0.000 0.455 296 G N 0.989 109.703 108.800 -0.142 0.000 2.480 296 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 296 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 296 G C -0.202 174.686 174.900 -0.020 0.000 1.200 296 G CA 1.344 46.410 45.100 -0.056 0.000 0.782 296 G HN 0.489 nan 8.290 nan 0.000 0.554 297 P HA -0.025 nan 4.420 nan 0.000 0.216 297 P C 2.088 179.426 177.300 0.064 0.000 1.150 297 P CA 0.714 63.817 63.100 0.005 0.000 0.837 297 P CB -0.084 31.598 31.700 -0.029 0.000 0.786 298 V N -0.053 119.881 119.914 0.033 0.000 2.307 298 V HA -0.137 3.983 4.120 0.000 0.000 0.245 298 V C 2.568 178.866 176.094 0.340 0.000 1.045 298 V CA 2.480 64.870 62.300 0.151 0.000 1.024 298 V CB -1.862 29.941 31.823 -0.034 0.000 0.651 298 V HN 0.161 nan 8.190 nan 0.000 0.449 299 G N -0.600 108.296 108.800 0.159 0.000 2.509 299 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 299 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 299 G C 1.671 176.616 174.900 0.075 0.000 1.124 299 G CA 0.848 46.023 45.100 0.124 0.000 0.776 299 G HN 0.593 nan 8.290 nan 0.000 0.547 300 A N 0.947 123.813 122.820 0.078 0.000 1.972 300 A HA 0.311 4.631 4.320 0.000 0.000 0.219 300 A C 2.620 180.207 177.584 0.004 0.000 1.169 300 A CA 1.949 54.009 52.037 0.038 0.000 0.635 300 A CB -0.394 18.632 19.000 0.043 0.000 0.810 300 A HN 0.679 nan 8.150 nan 0.000 0.446 301 A N -0.760 122.056 122.820 -0.007 0.000 2.169 301 A HA 0.565 4.885 4.320 0.000 0.000 0.212 301 A C 1.319 178.731 177.584 -0.286 0.000 1.153 301 A CA 0.676 52.602 52.037 -0.185 0.000 0.756 301 A CB -0.602 18.151 19.000 -0.411 0.000 0.813 301 A HN 0.941 nan 8.150 nan 0.000 0.471 302 A N 0.517 123.218 122.820 -0.199 0.000 2.396 302 A HA 0.446 4.766 4.320 0.000 0.000 0.279 302 A C 1.035 178.555 177.584 -0.107 0.000 1.165 302 A CA 0.303 52.233 52.037 -0.179 0.000 0.824 302 A CB 0.050 19.002 19.000 -0.080 0.000 1.100 302 A HN 1.106 nan 8.150 nan 0.000 0.516 303 V N 1.479 121.329 119.914 -0.106 0.000 3.660 303 V HA 0.308 4.428 4.120 0.000 0.000 0.276 303 V C 0.212 176.277 176.094 -0.048 0.000 1.317 303 V CA 0.136 62.396 62.300 -0.067 0.000 1.097 303 V CB -0.656 31.129 31.823 -0.064 0.000 0.863 303 V HN 0.422 nan 8.190 nan 0.000 0.438 304 V N 1.201 121.088 119.914 -0.046 0.000 2.638 304 V HA 0.929 5.049 4.120 0.000 0.000 0.306 304 V C 0.546 176.630 176.094 -0.017 0.000 1.052 304 V CA 0.040 62.322 62.300 -0.030 0.000 0.885 304 V CB 0.551 32.359 31.823 -0.025 0.000 0.999 304 V HN 0.926 nan 8.190 nan 0.000 0.424 305 G N 5.521 114.313 108.800 -0.015 0.000 2.660 305 G HA2 -0.060 3.900 3.960 0.000 0.000 0.215 305 G HA3 -0.060 3.900 3.960 0.000 0.000 0.215 305 G C -2.827 172.069 174.900 -0.006 0.000 1.345 305 G CA -0.372 44.728 45.100 -0.000 0.000 0.877 305 G HN 0.774 nan 8.290 nan 0.000 0.549 306 P HA 0.586 nan 4.420 nan 0.000 0.279 306 P C -0.649 176.654 177.300 0.005 0.000 1.239 306 P CA -0.292 62.833 63.100 0.041 0.000 0.789 306 P CB 1.682 33.423 31.700 0.067 0.000 0.933 307 V N 2.803 122.736 119.914 0.032 0.000 2.531 307 V HA 0.359 4.479 4.120 0.000 0.000 0.301 307 V C 0.086 176.212 176.094 0.052 0.000 1.034 307 V CA -0.334 61.955 62.300 -0.017 0.000 0.865 307 V CB 1.694 33.470 31.823 -0.079 0.000 0.995 307 V HN 0.660 nan 8.190 nan 0.000 0.424 308 E N 5.984 126.162 120.200 -0.036 0.000 2.731 308 E HA 0.422 4.772 4.350 0.000 0.000 0.248 308 E C -2.868 173.572 176.600 -0.266 0.000 1.084 308 E CA -1.650 54.730 56.400 -0.034 0.000 0.776 308 E CB 2.281 31.957 29.700 -0.041 0.000 1.404 308 E HN 0.448 nan 8.360 nan 0.000 0.395 309 P HA 0.232 nan 4.420 nan 0.000 0.276 309 P C -0.933 176.035 177.300 -0.553 0.000 1.261 309 P CA -0.279 62.552 63.100 -0.449 0.000 0.800 309 P CB 0.540 31.950 31.700 -0.484 0.000 1.066 310 F N 0.106 119.851 119.950 -0.342 0.000 2.397 310 F HA 0.488 5.015 4.527 0.000 0.000 0.331 310 F C 0.104 175.636 175.800 -0.448 0.000 1.090 310 F CA 0.253 58.111 58.000 -0.237 0.000 1.065 310 F CB 0.599 39.495 39.000 -0.172 0.000 1.184 310 F HN 0.228 nan 8.300 nan 0.000 0.499 311 Y N 1.360 121.824 120.300 0.273 0.000 2.534 311 Y HA 0.610 5.160 4.550 0.000 0.000 0.345 311 Y C -0.827 175.187 175.900 0.189 0.000 1.031 311 Y CA -1.157 57.068 58.100 0.208 0.000 1.022 311 Y CB 1.538 40.144 38.460 0.242 0.000 1.292 311 Y HN 0.273 nan 8.280 nan 0.000 0.459 312 L N 2.246 123.657 121.223 0.314 0.000 2.317 312 L HA 0.541 4.881 4.340 0.000 0.000 0.281 312 L C -0.221 176.809 176.870 0.266 0.000 1.024 312 L CA -0.767 54.217 54.840 0.240 0.000 0.810 312 L CB 1.740 43.906 42.059 0.177 0.000 1.240 312 L HN 0.654 nan 8.230 nan 0.000 0.427 313 T N 3.103 117.787 114.554 0.217 0.000 2.737 313 T HA 0.201 4.551 4.350 0.000 0.000 0.296 313 T C 0.979 175.797 174.700 0.197 0.000 0.922 313 T CA -0.520 61.701 62.100 0.201 0.000 1.079 313 T CB 0.764 69.713 68.868 0.134 0.000 0.892 313 T HN 0.433 nan 8.240 nan 0.000 0.514 314 R N 2.091 122.741 120.500 0.251 0.000 2.254 314 R HA 0.244 4.584 4.340 0.000 0.000 0.193 314 R C 0.454 176.853 176.300 0.166 0.000 0.929 314 R CA 0.323 56.570 56.100 0.245 0.000 1.038 314 R CB 0.324 30.860 30.300 0.393 0.000 1.009 314 R HN 0.373 nan 8.270 nan 0.000 0.512 315 R N 0.417 121.006 120.500 0.147 0.000 2.651 315 R HA 0.418 4.758 4.340 0.000 0.000 0.278 315 R C -1.302 175.044 176.300 0.076 0.000 1.010 315 R CA -0.821 55.330 56.100 0.085 0.000 0.896 315 R CB 2.182 32.512 30.300 0.051 0.000 1.211 315 R HN -0.085 nan 8.270 nan 0.000 0.456 316 L N 2.896 124.147 121.223 0.047 0.000 2.482 316 L HA 0.483 4.823 4.340 0.000 0.000 0.269 316 L C -1.493 175.393 176.870 0.027 0.000 0.967 316 L CA -0.607 54.249 54.840 0.026 0.000 0.851 316 L CB 2.068 44.129 42.059 0.003 0.000 1.242 316 L HN 0.309 nan 8.230 nan 0.000 0.404 317 V N 5.324 125.269 119.914 0.052 0.000 2.540 317 V HA 0.596 4.716 4.120 0.000 0.000 0.302 317 V C 0.192 176.366 176.094 0.134 0.000 1.035 317 V CA -0.718 61.638 62.300 0.094 0.000 0.873 317 V CB 2.194 34.091 31.823 0.123 0.000 0.992 317 V HN 0.555 nan 8.190 nan 0.000 0.428 318 V N 1.798 121.777 119.914 0.108 0.000 3.093 318 V HA 0.993 5.113 4.120 0.000 0.000 0.320 318 V C 0.517 176.755 176.094 0.241 0.000 1.093 318 V CA -0.854 61.497 62.300 0.085 0.000 1.016 318 V CB 1.640 33.450 31.823 -0.021 0.000 1.096 318 V HN 1.091 nan 8.190 nan 0.000 0.452 319 A N 1.097 124.039 122.820 0.203 0.000 2.462 319 A HA 0.369 4.689 4.320 0.000 0.000 0.243 319 A C 0.251 177.912 177.584 0.128 0.000 1.076 319 A CA -0.126 52.087 52.037 0.293 0.000 0.773 319 A CB -0.487 18.633 19.000 0.200 0.000 1.010 319 A HN 0.981 nan 8.150 nan 0.000 0.493 320 D N 0.000 120.453 120.400 0.089 0.000 6.856 320 D HA 0.000 4.640 4.640 0.000 0.000 0.175 320 D CA 0.000 54.022 54.000 0.036 0.000 0.868 320 D CB 0.000 40.805 40.800 0.009 0.000 0.688 320 D HN 0.000 nan 8.370 nan 0.000 0.683