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 1hvy_1_D DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRXGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKMEMAV 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.321 177.300 0.036 0.000 1.155 26 P CA 0.000 63.116 63.100 0.026 0.000 0.800 26 P CB 0.000 31.716 31.700 0.026 0.000 0.726 27 P HA -0.010 nan 4.420 nan 0.000 0.261 27 P C -0.133 177.230 177.300 0.106 0.000 1.173 27 P CA 0.179 63.319 63.100 0.068 0.000 0.760 27 P CB 0.293 32.025 31.700 0.053 0.000 0.783 28 H N 1.810 120.888 119.070 0.015 0.000 3.107 28 H HA 0.020 4.576 4.556 0.001 0.000 0.301 28 H C 1.714 177.077 175.328 0.057 0.000 0.981 28 H CA 0.958 57.002 56.048 -0.008 0.000 1.443 28 H CB 0.596 30.305 29.762 -0.089 0.000 1.479 28 H HN 0.658 nan 8.280 nan 0.000 0.564 29 G N 3.842 112.873 108.800 0.384 0.000 2.479 29 G HA2 -0.273 3.687 3.960 0.001 0.000 0.220 29 G HA3 -0.273 3.687 3.960 0.001 0.000 0.220 29 G C 1.359 176.637 174.900 0.631 0.000 1.115 29 G CA 0.700 46.098 45.100 0.497 0.000 0.757 29 G HN 0.760 nan 8.290 nan 0.000 0.560 30 E N -0.050 120.533 120.200 0.638 0.000 2.268 30 E HA -0.016 4.334 4.350 0.001 0.000 0.195 30 E C 2.306 179.061 176.600 0.259 0.000 0.995 30 E CA 0.152 56.783 56.400 0.386 0.000 0.836 30 E CB -0.185 29.416 29.700 -0.164 0.000 0.763 30 E HN 0.487 nan 8.360 nan 0.000 0.491 31 L N 0.527 121.847 121.223 0.161 0.000 2.265 31 L HA -0.219 4.122 4.340 0.001 0.000 0.215 31 L C 2.443 179.390 176.870 0.127 0.000 1.117 31 L CA 1.043 55.944 54.840 0.101 0.000 0.782 31 L CB -0.354 41.746 42.059 0.068 0.000 0.914 31 L HN 0.242 nan 8.230 nan 0.000 0.441 32 Q N -0.959 118.948 119.800 0.178 0.000 2.046 32 Q HA -0.241 4.100 4.340 0.001 0.000 0.200 32 Q C 2.125 178.239 176.000 0.191 0.000 0.975 32 Q CA 1.868 57.741 55.803 0.116 0.000 0.836 32 Q CB -0.332 28.406 28.738 0.001 0.000 0.896 32 Q HN 0.490 nan 8.270 nan 0.000 0.428 33 Y N 1.489 121.940 120.300 0.251 0.000 2.145 33 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 33 Y C 1.843 177.827 175.900 0.140 0.000 1.145 33 Y CA 1.357 59.602 58.100 0.242 0.000 1.148 33 Y CB -0.143 38.487 38.460 0.284 0.000 0.981 33 Y HN -0.009 nan 8.280 nan 0.000 0.507 34 L N -0.335 120.976 121.223 0.147 0.000 2.131 34 L HA -0.153 4.187 4.340 0.001 0.000 0.210 34 L C 2.693 179.535 176.870 -0.046 0.000 1.092 34 L CA 1.198 56.047 54.840 0.015 0.000 0.759 34 L CB -1.148 40.959 42.059 0.081 0.000 0.903 34 L HN 0.434 nan 8.230 nan 0.000 0.435 35 G N -0.824 107.972 108.800 -0.007 0.000 2.422 35 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 35 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 35 G C 1.518 176.404 174.900 -0.023 0.000 1.140 35 G CA 0.207 45.300 45.100 -0.011 0.000 0.775 35 G HN 0.405 nan 8.290 nan 0.000 0.545 36 Q N -0.348 119.413 119.800 -0.065 0.000 2.123 36 Q HA 0.060 4.400 4.340 0.001 0.000 0.199 36 Q C 2.538 178.487 176.000 -0.085 0.000 0.966 36 Q CA 0.453 56.218 55.803 -0.063 0.000 0.845 36 Q CB -0.063 28.628 28.738 -0.079 0.000 0.907 36 Q HN 0.340 nan 8.270 nan 0.000 0.439 37 I N 1.139 121.576 120.570 -0.222 0.000 2.179 37 I HA -0.280 3.890 4.170 0.001 0.000 0.242 37 I C 2.484 178.559 176.117 -0.071 0.000 1.088 37 I CA 1.596 62.777 61.300 -0.198 0.000 1.357 37 I CB -0.997 36.831 38.000 -0.287 0.000 1.051 37 I HN 0.345 nan 8.210 nan 0.000 0.409 38 Q N 0.103 119.878 119.800 -0.042 0.000 2.079 38 Q HA -0.280 4.060 4.340 0.001 0.000 0.200 38 Q C 2.364 178.373 176.000 0.013 0.000 0.974 38 Q CA 1.842 57.640 55.803 -0.009 0.000 0.840 38 Q CB -0.221 28.518 28.738 0.001 0.000 0.898 38 Q HN 0.563 nan 8.270 nan 0.000 0.430 39 H N 0.138 119.178 119.070 -0.049 0.000 2.352 39 H HA -0.115 4.442 4.556 0.001 0.000 0.299 39 H C 1.711 177.020 175.328 -0.031 0.000 1.097 39 H CA 2.272 58.297 56.048 -0.038 0.000 1.311 39 H CB -0.146 29.590 29.762 -0.043 0.000 1.377 39 H HN 0.328 nan 8.280 nan 0.000 0.504 40 I N -0.138 120.398 120.570 -0.057 0.000 2.252 40 I HA -0.247 3.923 4.170 0.001 0.000 0.245 40 I C 2.222 178.279 176.117 -0.100 0.000 1.102 40 I CA 1.008 62.252 61.300 -0.094 0.000 1.385 40 I CB -0.262 37.728 38.000 -0.017 0.000 1.064 40 I HN 0.274 nan 8.210 nan 0.000 0.414 41 L N 0.061 121.246 121.223 -0.064 0.000 2.046 41 L HA -0.126 4.214 4.340 0.001 0.000 0.208 41 L C 1.643 178.473 176.870 -0.066 0.000 1.077 41 L CA 0.916 55.729 54.840 -0.045 0.000 0.747 41 L CB -0.510 41.536 42.059 -0.022 0.000 0.896 41 L HN 0.208 nan 8.230 nan 0.000 0.432 45 V N 2.286 122.179 119.914 -0.035 0.000 2.483 45 V HA 0.587 4.707 4.120 0.001 0.000 0.295 45 V C 0.791 176.871 176.094 -0.023 0.000 1.035 45 V CA -1.095 61.189 62.300 -0.026 0.000 0.896 45 V CB 1.563 33.376 31.823 -0.017 0.000 0.986 45 V HN 0.887 nan 8.190 nan 0.000 0.447 46 R N 4.276 124.762 120.500 -0.023 0.000 2.640 46 R HA 0.211 4.552 4.340 0.001 0.000 0.270 46 R C -0.572 175.713 176.300 -0.026 0.000 1.024 46 R CA 0.241 56.327 56.100 -0.023 0.000 1.085 46 R CB 0.143 30.433 30.300 -0.016 0.000 0.963 46 R HN 0.853 nan 8.270 nan 0.000 0.426 47 K N 3.552 123.931 120.400 -0.034 0.000 2.635 47 K HA 0.145 4.465 4.320 0.001 0.000 0.266 47 K C -1.306 175.266 176.600 -0.046 0.000 1.033 47 K CA -0.664 55.600 56.287 -0.040 0.000 0.919 47 K CB 0.865 33.337 32.500 -0.046 0.000 1.289 47 K HN 0.558 nan 8.250 nan 0.000 0.463 48 D N 2.314 122.696 120.400 -0.029 0.000 2.341 48 D HA -0.025 4.615 4.640 0.001 0.000 0.235 48 D C -0.046 176.237 176.300 -0.028 0.000 1.265 48 D CA 1.107 55.097 54.000 -0.018 0.000 0.888 48 D CB 0.516 41.311 40.800 -0.007 0.000 1.192 48 D HN 0.658 nan 8.370 nan 0.000 0.462 49 D N -1.841 118.558 120.400 -0.003 0.000 2.643 49 D HA 0.114 4.754 4.640 0.001 0.000 0.283 49 D C 0.580 176.906 176.300 0.043 0.000 1.242 49 D CA -0.734 53.267 54.000 0.002 0.000 0.863 49 D CB 1.213 42.000 40.800 -0.022 0.000 1.382 49 D HN 0.318 nan 8.370 nan 0.000 0.444 50 R N -0.365 120.169 120.500 0.058 0.000 2.117 50 R HA -0.180 4.160 4.340 0.001 0.000 0.243 50 R C 1.869 178.222 176.300 0.089 0.000 1.143 50 R CA 2.753 58.898 56.100 0.076 0.000 0.968 50 R CB -0.657 29.705 30.300 0.104 0.000 0.863 50 R HN 0.660 nan 8.270 nan 0.000 0.444 51 T N -3.628 110.996 114.554 0.117 0.000 3.055 51 T HA 0.115 4.465 4.350 0.001 0.000 0.265 51 T C 1.376 176.116 174.700 0.067 0.000 1.111 51 T CA 0.858 63.016 62.100 0.096 0.000 1.118 51 T CB 0.133 69.045 68.868 0.074 0.000 0.909 51 T HN 0.501 nan 8.240 nan 0.000 0.501 52 G N 0.082 108.925 108.800 0.071 0.000 2.143 52 G HA2 -0.275 3.685 3.960 0.001 0.000 0.249 52 G HA3 -0.275 3.685 3.960 0.001 0.000 0.249 52 G C 0.763 175.695 174.900 0.054 0.000 0.981 52 G CA 0.587 45.717 45.100 0.049 0.000 0.665 52 G HN 0.559 nan 8.290 nan 0.000 0.528 53 T N -0.088 114.521 114.554 0.091 0.000 3.031 53 T HA 0.469 4.819 4.350 0.001 0.000 0.254 53 T C 1.536 176.306 174.700 0.116 0.000 1.060 53 T CA 1.638 63.798 62.100 0.100 0.000 1.135 53 T CB 0.115 69.054 68.868 0.118 0.000 0.896 53 T HN 2.172 nan 8.240 nan 0.000 0.472 54 G N 1.654 110.523 108.800 0.115 0.000 2.721 54 G HA2 0.099 4.060 3.960 0.001 0.000 0.686 54 G HA3 0.099 4.060 3.960 0.001 0.000 0.686 54 G C -0.206 174.702 174.900 0.014 0.000 1.236 54 G CA -0.484 44.643 45.100 0.045 0.000 0.786 54 G HN 0.792 nan 8.290 nan 0.000 0.616 55 T N -1.509 113.001 114.554 -0.073 0.000 2.841 55 T HA 0.730 5.080 4.350 0.001 0.000 0.296 55 T C -1.109 173.549 174.700 -0.069 0.000 1.166 55 T CA -0.982 61.035 62.100 -0.138 0.000 1.007 55 T CB 2.134 70.807 68.868 -0.325 0.000 1.253 55 T HN 1.342 nan 8.240 nan 0.000 0.511 56 L N 2.224 123.419 121.223 -0.046 0.000 2.287 56 L HA 0.767 5.107 4.340 0.001 0.000 0.287 56 L C 0.130 176.999 176.870 -0.002 0.000 1.022 56 L CA 0.062 54.889 54.840 -0.023 0.000 0.814 56 L CB 1.289 43.338 42.059 -0.016 0.000 1.217 56 L HN 1.002 nan 8.230 nan 0.000 0.420 57 S N 3.144 118.847 115.700 0.006 0.000 2.599 57 S HA 0.958 5.428 4.470 0.001 0.000 0.294 57 S C -1.240 173.395 174.600 0.059 0.000 1.094 57 S CA -0.451 57.779 58.200 0.051 0.000 0.931 57 S CB 1.627 64.853 63.200 0.044 0.000 1.093 57 S HN 0.295 nan 8.310 nan 0.000 0.488 58 V N 2.858 122.837 119.914 0.108 0.000 3.012 58 V HA 0.548 4.668 4.120 0.001 0.000 0.307 58 V C -1.506 174.716 176.094 0.213 0.000 1.166 58 V CA -0.788 61.596 62.300 0.139 0.000 0.974 58 V CB 2.044 33.950 31.823 0.139 0.000 1.040 58 V HN 0.897 nan 8.190 nan 0.000 0.428 59 F N 2.603 122.569 119.950 0.027 0.000 2.449 59 F HA 0.735 5.263 4.527 0.001 0.000 0.342 59 F C 0.449 176.245 175.800 -0.007 0.000 1.127 59 F CA 0.538 58.545 58.000 0.011 0.000 0.975 59 F CB 1.593 40.602 39.000 0.016 0.000 1.146 59 F HN 0.893 nan 8.300 nan 0.000 0.444 60 G N 7.152 115.605 108.800 -0.578 0.000 3.405 60 G HA2 -0.088 3.873 3.960 0.001 0.000 0.676 60 G HA3 -0.088 3.873 3.960 0.001 0.000 0.676 60 G C -1.333 173.402 174.900 -0.276 0.000 1.039 60 G CA -0.405 44.393 45.100 -0.503 0.000 0.855 60 G HN 0.720 nan 8.290 nan 0.000 0.443 61 M N 1.315 120.741 119.600 -0.290 0.000 2.569 61 M HA 0.664 5.144 4.480 0.001 0.000 0.279 61 M C -0.491 175.649 176.300 -0.267 0.000 1.253 61 M CA -0.835 54.324 55.300 -0.235 0.000 0.867 61 M CB 2.884 35.370 32.600 -0.191 0.000 1.727 61 M HN 0.620 nan 8.290 nan 0.000 0.467 62 Q N 0.877 120.542 119.800 -0.224 0.000 2.320 62 Q HA 0.822 5.162 4.340 0.001 0.000 0.272 62 Q C -2.241 173.640 176.000 -0.199 0.000 1.023 62 Q CA -0.497 55.168 55.803 -0.230 0.000 0.855 62 Q CB 3.126 31.738 28.738 -0.211 0.000 1.367 62 Q HN 0.892 nan 8.270 nan 0.000 0.406 63 A N 3.024 125.717 122.820 -0.212 0.000 2.498 63 A HA 0.790 5.110 4.320 0.001 0.000 0.298 63 A C -1.643 175.687 177.584 -0.424 0.000 1.075 63 A CA -0.685 51.174 52.037 -0.297 0.000 0.714 63 A CB 1.986 20.830 19.000 -0.260 0.000 1.299 63 A HN 0.693 nan 8.150 nan 0.000 0.407 64 R N 1.397 121.606 120.500 -0.486 0.000 2.360 64 R HA 0.562 4.902 4.340 0.001 0.000 0.318 64 R C -2.009 174.033 176.300 -0.431 0.000 0.950 64 R CA -0.317 55.556 56.100 -0.377 0.000 0.837 64 R CB 0.755 30.925 30.300 -0.215 0.000 1.165 64 R HN 0.686 nan 8.270 nan 0.000 0.458 65 Y N 1.977 122.284 120.300 0.012 0.000 2.342 65 Y HA 0.219 4.769 4.550 0.001 0.000 0.338 65 Y C 0.593 176.536 175.900 0.071 0.000 0.965 65 Y CA -0.350 57.800 58.100 0.082 0.000 1.159 65 Y CB 2.018 40.559 38.460 0.136 0.000 1.157 65 Y HN 0.496 nan 8.280 nan 0.000 0.486 66 S N 3.718 119.528 115.700 0.183 0.000 2.549 66 S HA 0.243 4.713 4.470 0.001 0.000 0.283 66 S C 0.454 175.131 174.600 0.128 0.000 1.320 66 S CA -0.268 58.011 58.200 0.130 0.000 1.058 66 S CB 0.251 63.517 63.200 0.109 0.000 0.882 66 S HN 0.756 nan 8.310 nan 0.000 0.498 67 L N 4.530 125.824 121.223 0.119 0.000 3.014 67 L HA 0.325 4.665 4.340 0.001 0.000 0.263 67 L C 0.485 177.433 176.870 0.130 0.000 1.207 67 L CA -0.155 54.776 54.840 0.152 0.000 1.017 67 L CB 0.011 42.138 42.059 0.114 0.000 1.360 67 L HN 0.482 nan 8.230 nan 0.000 0.560 68 R N 1.602 122.164 120.500 0.102 0.000 2.248 68 R HA 0.140 4.480 4.340 0.001 0.000 0.337 68 R C -0.441 175.928 176.300 0.115 0.000 1.106 68 R CA -0.331 55.820 56.100 0.085 0.000 0.959 68 R CB 0.167 30.505 30.300 0.062 0.000 1.075 68 R HN 0.109 nan 8.270 nan 0.000 0.480 69 D N 1.664 122.152 120.400 0.147 0.000 2.870 69 D HA -0.194 4.447 4.640 0.001 0.000 0.228 69 D C -0.286 176.103 176.300 0.150 0.000 1.147 69 D CA 1.760 55.846 54.000 0.143 0.000 0.757 69 D CB -0.710 40.147 40.800 0.094 0.000 1.091 69 D HN 0.841 nan 8.370 nan 0.000 0.429 70 E N -1.083 119.236 120.200 0.198 0.000 2.388 70 E HA 0.517 4.867 4.350 0.001 0.000 0.281 70 E C -1.593 175.105 176.600 0.162 0.000 1.046 70 E CA -1.000 55.497 56.400 0.162 0.000 0.825 70 E CB 1.241 31.035 29.700 0.157 0.000 1.243 70 E HN -0.049 nan 8.360 nan 0.000 0.438 71 F N 2.941 122.790 119.950 -0.169 0.000 2.507 71 F HA 0.444 4.971 4.527 0.001 0.000 0.328 71 F C -2.255 173.137 175.800 -0.680 0.000 1.136 71 F CA -2.528 55.254 58.000 -0.363 0.000 0.930 71 F CB 2.273 40.953 39.000 -0.533 0.000 1.166 71 F HN 0.234 nan 8.300 nan 0.000 0.436 72 P HA -0.002 nan 4.420 nan 0.000 0.235 72 P C -0.709 175.920 177.300 -1.120 0.000 1.720 72 P CA 0.192 62.280 63.100 -1.687 0.000 1.003 72 P CB 0.027 31.074 31.700 -1.089 0.000 1.968 73 L N 2.940 123.778 121.223 -0.641 0.000 2.262 73 L HA 0.267 4.607 4.340 0.001 0.000 0.288 73 L C -0.046 176.988 176.870 0.274 0.000 1.035 73 L CA -1.013 53.728 54.840 -0.165 0.000 0.820 73 L CB 0.394 42.289 42.059 -0.273 0.000 1.204 73 L HN -0.053 nan 8.230 nan 0.000 0.424 74 L N 3.977 125.343 121.223 0.238 0.000 2.593 74 L HA 0.011 4.351 4.340 0.001 0.000 0.287 74 L C 1.624 178.741 176.870 0.411 0.000 1.243 74 L CA 1.352 56.396 54.840 0.340 0.000 0.890 74 L CB 0.534 42.621 42.059 0.046 0.000 1.134 74 L HN 0.882 nan 8.230 nan 0.000 0.502 75 T N -4.259 110.471 114.554 0.293 0.000 2.971 75 T HA -0.014 4.337 4.350 0.001 0.000 0.252 75 T C 1.240 176.046 174.700 0.177 0.000 1.022 75 T CA 0.425 62.651 62.100 0.210 0.000 0.980 75 T CB -0.213 68.740 68.868 0.142 0.000 1.044 75 T HN 0.636 nan 8.240 nan 0.000 0.501 76 T N -0.480 114.146 114.554 0.120 0.000 3.160 76 T HA 0.258 4.608 4.350 0.001 0.000 0.257 76 T C 0.300 175.038 174.700 0.063 0.000 1.147 76 T CA -0.037 62.096 62.100 0.055 0.000 1.064 76 T CB -0.244 68.601 68.868 -0.037 0.000 0.949 76 T HN 0.536 nan 8.240 nan 0.000 0.526 77 K N 0.500 120.966 120.400 0.110 0.000 2.578 77 K HA 0.329 4.650 4.320 0.001 0.000 0.269 77 K C -1.475 175.205 176.600 0.134 0.000 0.941 77 K CA -0.845 55.502 56.287 0.100 0.000 0.847 77 K CB 1.924 34.470 32.500 0.078 0.000 1.397 77 K HN 0.049 nan 8.250 nan 0.000 0.422 78 R N 3.448 124.017 120.500 0.116 0.000 2.242 78 R HA 0.219 4.560 4.340 0.001 0.000 0.334 78 R C -0.925 175.531 176.300 0.259 0.000 1.071 78 R CA -0.355 55.849 56.100 0.174 0.000 0.922 78 R CB 0.518 30.879 30.300 0.101 0.000 1.023 78 R HN 0.280 nan 8.270 nan 0.000 0.458 79 V N 6.360 126.497 119.914 0.372 0.000 2.530 79 V HA 0.050 4.170 4.120 0.001 0.000 0.282 79 V C 0.382 176.703 176.094 0.378 0.000 1.048 79 V CA -0.440 62.044 62.300 0.307 0.000 0.997 79 V CB 0.805 32.753 31.823 0.208 0.000 0.987 79 V HN 0.632 nan 8.190 nan 0.000 0.477 80 F N 6.177 126.238 119.950 0.186 0.000 2.659 80 F HA 0.020 4.548 4.527 0.001 0.000 0.356 80 F C 1.079 176.932 175.800 0.088 0.000 1.273 80 F CA -0.789 57.306 58.000 0.159 0.000 1.243 80 F CB -0.555 38.550 39.000 0.175 0.000 1.683 80 F HN 0.807 nan 8.300 nan 0.000 0.679 81 W N 4.592 125.829 121.300 -0.106 0.000 2.321 81 W HA -0.308 4.352 4.660 0.001 0.000 0.306 81 W C 1.873 178.086 176.519 -0.511 0.000 1.217 81 W CA 1.884 59.019 57.345 -0.349 0.000 1.257 81 W CB -0.074 29.208 29.460 -0.296 0.000 1.145 81 W HN 0.489 nan 8.180 nan 0.000 0.509 82 K N 0.364 120.364 120.400 -0.666 0.000 2.103 82 K HA -0.154 4.166 4.320 0.001 0.000 0.207 82 K C 2.235 178.181 176.600 -1.090 0.000 1.048 82 K CA 2.052 57.849 56.287 -0.818 0.000 0.930 82 K CB -0.857 31.400 32.500 -0.406 0.000 0.716 82 K HN 0.173 nan 8.250 nan 0.000 0.444 83 G N 0.567 108.339 108.800 -1.714 0.000 2.418 83 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 83 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 83 G C 1.490 176.043 174.900 -0.579 0.000 1.158 83 G CA 0.914 45.397 45.100 -1.029 0.000 0.771 83 G HN 0.199 nan 8.290 nan 0.000 0.545 84 V N 0.880 120.179 119.914 -1.024 0.000 2.255 84 V HA -0.176 3.944 4.120 0.001 0.000 0.247 84 V C 2.687 178.203 176.094 -0.963 0.000 1.051 84 V CA 1.809 63.356 62.300 -1.254 0.000 1.018 84 V CB -0.635 30.436 31.823 -1.252 0.000 0.641 84 V HN 0.361 nan 8.190 nan 0.000 0.445 85 L N 0.215 120.684 121.223 -1.257 0.000 1.994 85 L HA -0.146 4.195 4.340 0.001 0.000 0.208 85 L C 2.518 179.013 176.870 -0.625 0.000 1.071 85 L CA 1.992 56.185 54.840 -1.078 0.000 0.745 85 L CB -0.941 40.347 42.059 -1.286 0.000 0.892 85 L HN 0.296 nan 8.230 nan 0.000 0.431 86 E N -0.201 119.683 120.200 -0.527 0.000 2.077 86 E HA -0.280 4.070 4.350 0.001 0.000 0.193 86 E C 2.070 178.527 176.600 -0.238 0.000 0.989 86 E CA 1.408 57.619 56.400 -0.314 0.000 0.800 86 E CB -0.252 29.276 29.700 -0.286 0.000 0.746 86 E HN 0.706 nan 8.360 nan 0.000 0.452 87 E N 0.590 120.615 120.200 -0.293 0.000 2.085 87 E HA -0.204 4.146 4.350 0.001 0.000 0.194 87 E C 2.185 178.521 176.600 -0.441 0.000 0.994 87 E CA 0.796 57.025 56.400 -0.285 0.000 0.801 87 E CB -0.043 29.551 29.700 -0.176 0.000 0.743 87 E HN 0.073 nan 8.360 nan 0.000 0.453 88 L N 0.915 121.927 121.223 -0.352 0.000 2.056 88 L HA -0.129 4.212 4.340 0.001 0.000 0.207 88 L C 2.221 179.081 176.870 -0.016 0.000 1.078 88 L CA 1.446 56.194 54.840 -0.154 0.000 0.749 88 L CB -0.372 41.579 42.059 -0.179 0.000 0.901 88 L HN 0.222 nan 8.230 nan 0.000 0.433 89 L N -2.243 118.942 121.223 -0.063 0.000 2.131 89 L HA -0.227 4.113 4.340 0.001 0.000 0.210 89 L C 2.337 179.288 176.870 0.136 0.000 1.092 89 L CA 1.363 56.231 54.840 0.047 0.000 0.759 89 L CB -0.752 41.319 42.059 0.020 0.000 0.903 89 L HN 0.497 nan 8.230 nan 0.000 0.435 90 W N 0.581 121.809 121.300 -0.119 0.000 2.381 90 W HA -0.192 4.469 4.660 0.001 0.000 0.301 90 W C 2.238 178.775 176.519 0.030 0.000 1.205 90 W CA 1.139 58.434 57.345 -0.083 0.000 1.285 90 W CB -0.304 29.044 29.460 -0.187 0.000 1.133 90 W HN -0.023 nan 8.180 nan 0.000 0.521 91 F N 0.645 120.554 119.950 -0.068 0.000 2.102 91 F HA -0.182 4.345 4.527 0.001 0.000 0.298 91 F C 2.330 178.060 175.800 -0.117 0.000 1.105 91 F CA 1.380 59.181 58.000 -0.332 0.000 1.239 91 F CB -1.528 37.212 39.000 -0.433 0.000 0.991 91 F HN -0.154 nan 8.300 nan 0.000 0.474 92 I N -0.050 120.688 120.570 0.279 0.000 2.264 92 I HA -0.324 3.847 4.170 0.001 0.000 0.248 92 I C 2.102 178.317 176.117 0.164 0.000 1.111 92 I CA 1.413 62.873 61.300 0.267 0.000 1.382 92 I CB -0.484 37.666 38.000 0.250 0.000 1.060 92 I HN 0.094 nan 8.210 nan 0.000 0.418 93 K N 0.704 121.170 120.400 0.110 0.000 2.442 93 K HA 0.010 4.330 4.320 0.001 0.000 0.198 93 K C 1.330 177.978 176.600 0.080 0.000 1.042 93 K CA 0.765 57.107 56.287 0.092 0.000 0.958 93 K CB -0.096 32.458 32.500 0.089 0.000 0.766 93 K HN 0.528 nan 8.250 nan 0.000 0.474 94 G N 1.662 110.482 108.800 0.033 0.000 2.143 94 G HA2 -0.273 3.688 3.960 0.001 0.000 0.248 94 G HA3 -0.273 3.688 3.960 0.001 0.000 0.248 94 G C 0.079 174.984 174.900 0.008 0.000 0.991 94 G CA 0.435 45.575 45.100 0.067 0.000 0.689 94 G HN 0.329 nan 8.290 nan 0.000 0.522 95 S N -0.103 115.461 115.700 -0.226 0.000 2.565 95 S HA 0.585 5.055 4.470 0.001 0.000 0.276 95 S C 1.390 175.664 174.600 -0.543 0.000 1.326 95 S CA 1.107 59.117 58.200 -0.317 0.000 1.045 95 S CB 0.848 63.824 63.200 -0.373 0.000 0.918 95 S HN 1.209 nan 8.310 nan 0.000 0.505 96 T N 0.917 115.381 114.554 -0.150 0.000 3.231 96 T HA 0.277 4.627 4.350 0.001 0.000 0.292 96 T C -0.171 174.630 174.700 0.168 0.000 1.001 96 T CA -0.621 61.423 62.100 -0.093 0.000 0.920 96 T CB -0.319 68.526 68.868 -0.038 0.000 1.140 96 T HN 0.445 nan 8.240 nan 0.000 0.525 97 N N 1.403 120.296 118.700 0.323 0.000 2.457 97 N HA 0.576 5.316 4.740 0.001 0.000 0.250 97 N C 1.208 176.999 175.510 0.469 0.000 0.982 97 N CA -0.120 53.129 53.050 0.331 0.000 0.941 97 N CB 1.535 40.166 38.487 0.241 0.000 1.120 97 N HN 0.249 nan 8.380 nan 0.000 0.505 98 A N 4.376 127.378 122.820 0.305 0.000 2.024 98 A HA -0.135 4.186 4.320 0.001 0.000 0.220 98 A C 1.853 179.438 177.584 0.002 0.000 1.164 98 A CA 1.322 53.427 52.037 0.114 0.000 0.643 98 A CB -0.176 18.896 19.000 0.121 0.000 0.806 98 A HN 0.761 nan 8.150 nan 0.000 0.451 99 K N -0.435 120.008 120.400 0.072 0.000 2.211 99 K HA -0.106 4.214 4.320 0.001 0.000 0.203 99 K C 1.749 178.368 176.600 0.030 0.000 1.050 99 K CA 1.318 57.628 56.287 0.038 0.000 0.945 99 K CB -0.089 32.444 32.500 0.056 0.000 0.732 99 K HN 0.610 nan 8.250 nan 0.000 0.451 100 E N 0.475 120.737 120.200 0.103 0.000 2.208 100 E HA -0.150 4.200 4.350 0.001 0.000 0.193 100 E C 1.726 178.311 176.600 -0.025 0.000 0.988 100 E CA 0.559 57.037 56.400 0.131 0.000 0.828 100 E CB 0.138 30.037 29.700 0.332 0.000 0.763 100 E HN 0.096 nan 8.360 nan 0.000 0.478 101 L N -0.188 120.848 121.223 -0.312 0.000 2.202 101 L HA 0.052 4.393 4.340 0.001 0.000 0.205 101 L C 2.174 178.871 176.870 -0.289 0.000 1.083 101 L CA 1.256 55.750 54.840 -0.576 0.000 0.790 101 L CB -0.229 41.045 42.059 -1.309 0.000 0.942 101 L HN -0.109 nan 8.230 nan 0.000 0.452 102 S N -1.150 114.432 115.700 -0.195 0.000 2.399 102 S HA -0.160 4.311 4.470 0.001 0.000 0.231 102 S C 2.047 176.610 174.600 -0.063 0.000 1.022 102 S CA 1.469 59.607 58.200 -0.103 0.000 0.983 102 S CB -0.274 62.890 63.200 -0.060 0.000 0.803 102 S HN 0.618 nan 8.310 nan 0.000 0.480 103 S N 0.957 116.626 115.700 -0.051 0.000 2.419 103 S HA 0.019 4.490 4.470 0.001 0.000 0.233 103 S C 1.565 176.150 174.600 -0.024 0.000 1.016 103 S CA 0.830 59.017 58.200 -0.021 0.000 0.974 103 S CB -0.099 63.101 63.200 0.001 0.000 0.786 103 S HN 0.420 nan 8.310 nan 0.000 0.492 104 K N 0.323 120.693 120.400 -0.050 0.000 2.404 104 K HA 0.222 4.542 4.320 0.001 0.000 0.194 104 K C 1.230 177.809 176.600 -0.034 0.000 1.023 104 K CA 0.570 56.828 56.287 -0.047 0.000 1.094 104 K CB 0.095 32.547 32.500 -0.079 0.000 0.841 104 K HN 0.425 nan 8.250 nan 0.000 0.523 105 G N 0.979 109.766 108.800 -0.022 0.000 2.141 105 G HA2 -0.218 3.743 3.960 0.001 0.000 0.242 105 G HA3 -0.218 3.743 3.960 0.001 0.000 0.242 105 G C -0.079 174.859 174.900 0.063 0.000 0.982 105 G CA 0.045 45.155 45.100 0.017 0.000 0.662 105 G HN 0.116 nan 8.290 nan 0.000 0.527 106 V N 0.755 120.671 119.914 0.004 0.000 2.313 106 V HA 0.377 4.498 4.120 0.001 0.000 0.278 106 V C 1.008 177.077 176.094 -0.042 0.000 1.017 106 V CA -0.232 62.093 62.300 0.042 0.000 0.823 106 V CB 1.403 33.171 31.823 -0.091 0.000 1.010 106 V HN 0.354 nan 8.190 nan 0.000 0.443 107 K N 3.914 124.307 120.400 -0.011 0.000 2.404 107 K HA 0.146 4.467 4.320 0.001 0.000 0.194 107 K C 1.868 178.393 176.600 -0.125 0.000 1.023 107 K CA 0.390 56.635 56.287 -0.070 0.000 1.094 107 K CB 0.134 32.595 32.500 -0.065 0.000 0.841 107 K HN 0.832 nan 8.250 nan 0.000 0.523 108 I N -2.060 118.404 120.570 -0.177 0.000 2.290 108 I HA -0.258 3.912 4.170 0.001 0.000 0.253 108 I C 1.115 176.931 176.117 -0.502 0.000 1.112 108 I CA 1.629 62.699 61.300 -0.383 0.000 1.377 108 I CB -0.352 37.315 38.000 -0.555 0.000 1.060 108 I HN 0.184 nan 8.210 nan 0.000 0.428 109 W N 1.078 122.264 121.300 -0.190 0.000 3.127 109 W HA 0.170 4.830 4.660 0.001 0.000 0.344 109 W C 1.696 178.147 176.519 -0.114 0.000 1.151 109 W CA -0.516 56.746 57.345 -0.138 0.000 1.765 109 W CB 0.178 29.550 29.460 -0.147 0.000 1.085 109 W HN 0.042 nan 8.180 nan 0.000 0.596 110 D N 0.564 120.993 120.400 0.048 0.000 2.144 110 D HA -0.163 4.477 4.640 0.001 0.000 0.199 110 D C 2.237 178.554 176.300 0.029 0.000 0.984 110 D CA 1.635 55.656 54.000 0.035 0.000 0.834 110 D CB -0.557 40.238 40.800 -0.008 0.000 0.955 110 D HN 0.142 nan 8.370 nan 0.000 0.465 111 A N 1.145 123.950 122.820 -0.026 0.000 1.908 111 A HA -0.223 4.098 4.320 0.001 0.000 0.218 111 A C 1.966 179.480 177.584 -0.116 0.000 1.181 111 A CA 1.686 53.688 52.037 -0.059 0.000 0.627 111 A CB -0.751 18.177 19.000 -0.118 0.000 0.818 111 A HN 0.171 nan 8.150 nan 0.000 0.445 112 N N -0.343 118.275 118.700 -0.138 0.000 2.453 112 N HA 0.017 4.757 4.740 0.001 0.000 0.183 112 N C 1.392 176.931 175.510 0.048 0.000 1.041 112 N CA 1.100 53.990 53.050 -0.267 0.000 0.900 112 N CB -0.142 38.391 38.487 0.077 0.000 0.961 112 N HN 0.475 nan 8.380 nan 0.000 0.443 113 G N -0.659 108.214 108.800 0.122 0.000 3.126 113 G HA2 0.018 3.978 3.960 0.001 0.000 0.224 113 G HA3 0.018 3.978 3.960 0.001 0.000 0.224 113 G C 0.193 175.187 174.900 0.157 0.000 1.142 113 G CA -0.180 45.013 45.100 0.155 0.000 0.759 113 G HN 0.325 nan 8.290 nan 0.000 0.550 114 S N -0.050 115.744 115.700 0.156 0.000 2.576 114 S HA 0.167 4.637 4.470 0.001 0.000 0.272 114 S C 1.517 176.221 174.600 0.175 0.000 1.352 114 S CA -0.137 58.150 58.200 0.145 0.000 1.021 114 S CB 1.741 65.019 63.200 0.129 0.000 0.887 114 S HN 0.205 nan 8.310 nan 0.000 0.542 115 R N 1.288 121.863 120.500 0.125 0.000 2.083 115 R HA -0.130 4.210 4.340 0.001 0.000 0.237 115 R C 1.344 177.715 176.300 0.118 0.000 1.137 115 R CA 2.406 58.573 56.100 0.111 0.000 0.951 115 R CB -1.118 29.228 30.300 0.076 0.000 0.851 115 R HN 0.815 nan 8.270 nan 0.000 0.434 116 D N -0.529 119.942 120.400 0.118 0.000 2.084 116 D HA -0.182 4.458 4.640 0.001 0.000 0.194 116 D C 1.671 178.046 176.300 0.125 0.000 0.990 116 D CA 1.461 55.523 54.000 0.103 0.000 0.826 116 D CB -0.486 40.374 40.800 0.100 0.000 0.971 116 D HN 0.251 nan 8.370 nan 0.000 0.453 117 F N 0.932 120.922 119.950 0.065 0.000 2.293 117 F HA -0.046 4.481 4.527 0.001 0.000 0.300 117 F C 2.081 177.951 175.800 0.116 0.000 1.086 117 F CA 0.825 58.874 58.000 0.082 0.000 1.375 117 F CB 0.005 39.063 39.000 0.097 0.000 1.045 117 F HN -0.097 nan 8.300 nan 0.000 0.516 118 L N -0.571 120.819 121.223 0.278 0.000 2.109 118 L HA -0.155 4.186 4.340 0.001 0.000 0.207 118 L C 2.000 178.945 176.870 0.125 0.000 1.086 118 L CA 0.985 56.005 54.840 0.299 0.000 0.760 118 L CB -0.707 41.534 42.059 0.303 0.000 0.910 118 L HN 0.016 nan 8.230 nan 0.000 0.437 119 D N -0.136 120.294 120.400 0.050 0.000 2.144 119 D HA -0.146 4.494 4.640 0.001 0.000 0.200 119 D C 2.346 178.574 176.300 -0.120 0.000 0.978 119 D CA 1.700 55.690 54.000 -0.018 0.000 0.833 119 D CB -0.064 40.736 40.800 0.000 0.000 0.961 119 D HN 0.309 nan 8.370 nan 0.000 0.470 120 S N 0.106 115.702 115.700 -0.172 0.000 2.469 120 S HA -0.073 4.398 4.470 0.001 0.000 0.238 120 S C 1.880 176.283 174.600 -0.328 0.000 0.998 120 S CA 0.519 58.572 58.200 -0.244 0.000 0.957 120 S CB -0.380 62.639 63.200 -0.300 0.000 0.764 120 S HN 0.253 nan 8.310 nan 0.000 0.514 121 L N 0.624 121.604 121.223 -0.406 0.000 2.640 121 L HA 0.381 4.721 4.340 0.001 0.000 0.230 121 L C 1.645 178.040 176.870 -0.793 0.000 1.123 121 L CA 0.266 54.770 54.840 -0.561 0.000 0.900 121 L CB -0.321 41.416 42.059 -0.536 0.000 1.146 121 L HN 0.564 nan 8.230 nan 0.000 0.484 122 G N -0.009 108.486 108.800 -0.507 0.000 2.132 122 G HA2 -0.298 3.663 3.960 0.001 0.000 0.234 122 G HA3 -0.298 3.663 3.960 0.001 0.000 0.234 122 G C 0.039 174.738 174.900 -0.336 0.000 0.989 122 G CA -0.320 44.539 45.100 -0.401 0.000 0.676 122 G HN 0.226 nan 8.290 nan 0.000 0.522 123 F N 2.113 122.047 119.950 -0.027 0.000 2.987 123 F HA 0.366 4.894 4.527 0.001 0.000 0.302 123 F C 1.919 177.722 175.800 0.004 0.000 1.221 123 F CA -0.410 57.587 58.000 -0.005 0.000 1.307 123 F CB 0.212 39.219 39.000 0.012 0.000 1.108 123 F HN 0.232 nan 8.300 nan 0.000 0.521 124 S N -1.100 114.669 115.700 0.116 0.000 2.402 124 S HA -0.179 4.291 4.470 0.001 0.000 0.229 124 S C 1.975 176.622 174.600 0.078 0.000 1.021 124 S CA 1.586 59.831 58.200 0.075 0.000 0.974 124 S CB -0.869 62.348 63.200 0.029 0.000 0.800 124 S HN 0.489 nan 8.310 nan 0.000 0.484 125 T N -0.971 113.635 114.554 0.087 0.000 3.129 125 T HA 0.192 4.543 4.350 0.001 0.000 0.251 125 T C 0.656 175.396 174.700 0.067 0.000 1.117 125 T CA -0.393 61.746 62.100 0.065 0.000 1.034 125 T CB -0.353 68.548 68.868 0.055 0.000 0.968 125 T HN 0.450 nan 8.240 nan 0.000 0.526 126 R N 1.493 122.053 120.500 0.100 0.000 2.410 126 R HA 0.298 4.638 4.340 0.001 0.000 0.288 126 R C -0.083 176.253 176.300 0.059 0.000 1.051 126 R CA -0.503 55.638 56.100 0.068 0.000 1.021 126 R CB 0.623 30.961 30.300 0.063 0.000 1.032 126 R HN 0.383 nan 8.270 nan 0.000 0.481 127 E N 2.219 122.441 120.200 0.035 0.000 2.383 127 E HA -0.064 4.286 4.350 0.001 0.000 0.264 127 E C -0.823 175.809 176.600 0.054 0.000 1.050 127 E CA -0.131 56.292 56.400 0.038 0.000 0.896 127 E CB 0.780 30.494 29.700 0.023 0.000 0.982 127 E HN 0.533 nan 8.360 nan 0.000 0.424 128 E N 1.666 121.901 120.200 0.059 0.000 2.415 128 E HA 0.107 4.457 4.350 0.001 0.000 0.263 128 E C 0.497 177.141 176.600 0.073 0.000 0.995 128 E CA 1.079 57.523 56.400 0.073 0.000 0.915 128 E CB 0.274 30.013 29.700 0.065 0.000 0.951 128 E HN 0.760 nan 8.360 nan 0.000 0.449 129 G N 4.219 113.072 108.800 0.089 0.000 2.232 129 G HA2 -0.250 3.711 3.960 0.001 0.000 0.226 129 G HA3 -0.250 3.711 3.960 0.001 0.000 0.226 129 G C 0.049 175.013 174.900 0.107 0.000 0.996 129 G CA 0.064 45.224 45.100 0.099 0.000 0.626 129 G HN 0.668 nan 8.290 nan 0.000 0.509 130 D N 1.382 121.827 120.400 0.076 0.000 2.383 130 D HA 0.382 5.022 4.640 0.001 0.000 0.245 130 D C 1.828 178.123 176.300 -0.008 0.000 1.263 130 D CA -0.280 53.751 54.000 0.052 0.000 0.936 130 D CB 0.033 40.851 40.800 0.030 0.000 1.053 130 D HN 0.306 nan 8.370 nan 0.000 0.507 131 L N 2.892 124.107 121.223 -0.013 0.000 2.552 131 L HA 0.164 4.505 4.340 0.001 0.000 0.227 131 L C 1.591 178.296 176.870 -0.274 0.000 1.146 131 L CA 0.376 55.156 54.840 -0.099 0.000 0.858 131 L CB -0.758 41.237 42.059 -0.106 0.000 0.969 131 L HN 0.623 nan 8.230 nan 0.000 0.451 132 G N 0.650 109.249 108.800 -0.335 0.000 2.660 132 G HA2 -0.195 3.766 3.960 0.001 0.000 0.215 132 G HA3 -0.195 3.766 3.960 0.001 0.000 0.215 132 G C -2.537 171.670 174.900 -1.154 0.000 1.345 132 G CA -0.464 44.202 45.100 -0.723 0.000 0.877 132 G HN 0.033 nan 8.290 nan 0.000 0.549 133 P HA 0.325 nan 4.420 nan 0.000 0.235 133 P C 0.895 177.860 177.300 -0.559 0.000 1.765 133 P CA 0.647 63.011 63.100 -1.227 0.000 1.034 133 P CB -0.337 30.678 31.700 -1.140 0.000 1.984 134 V N -0.870 118.737 119.914 -0.512 0.000 3.700 134 V HA 0.196 4.317 4.120 0.001 0.000 0.277 134 V C 1.598 177.398 176.094 -0.490 0.000 1.067 134 V CA -0.414 61.555 62.300 -0.552 0.000 0.897 134 V CB -1.015 30.420 31.823 -0.647 0.000 1.231 134 V HN 0.066 nan 8.190 nan 0.000 0.425 135 Y N 1.454 121.428 120.300 -0.543 0.000 1.949 135 Y HA -0.290 4.261 4.550 0.001 0.000 0.232 135 Y C 2.792 178.132 175.900 -0.933 0.000 1.205 135 Y CA 2.933 60.471 58.100 -0.936 0.000 1.037 135 Y CB -1.854 35.648 38.460 -1.595 0.000 0.849 135 Y HN 0.754 nan 8.280 nan 0.000 0.517 136 G N -1.111 107.354 108.800 -0.558 0.000 2.476 136 G HA2 -0.345 3.615 3.960 0.001 0.000 0.218 136 G HA3 -0.345 3.615 3.960 0.001 0.000 0.218 136 G C 1.628 176.482 174.900 -0.077 0.000 1.164 136 G CA 1.176 46.082 45.100 -0.323 0.000 0.768 136 G HN 0.429 nan 8.290 nan 0.000 0.560 137 F N 1.269 121.109 119.950 -0.183 0.000 2.134 137 F HA -0.079 4.448 4.527 0.001 0.000 0.299 137 F C 2.910 178.695 175.800 -0.025 0.000 1.097 137 F CA 1.903 59.861 58.000 -0.069 0.000 1.264 137 F CB -0.079 38.804 39.000 -0.195 0.000 1.001 137 F HN 0.087 nan 8.300 nan 0.000 0.479 138 Q N -0.516 119.250 119.800 -0.056 0.000 2.046 138 Q HA -0.201 4.140 4.340 0.001 0.000 0.200 138 Q C 2.159 178.308 176.000 0.249 0.000 0.975 138 Q CA 1.678 57.505 55.803 0.041 0.000 0.836 138 Q CB -1.135 27.705 28.738 0.169 0.000 0.896 138 Q HN 0.522 nan 8.270 nan 0.000 0.428 139 W N 1.287 122.578 121.300 -0.015 0.000 2.342 139 W HA -0.120 4.540 4.660 0.001 0.000 0.297 139 W C 1.952 178.409 176.519 -0.104 0.000 1.213 139 W CA 0.879 58.218 57.345 -0.010 0.000 1.251 139 W CB -0.250 29.211 29.460 0.003 0.000 1.136 139 W HN 0.164 nan 8.180 nan 0.000 0.526 140 R N -1.704 118.789 120.500 -0.012 0.000 2.307 140 R HA 0.092 4.433 4.340 0.001 0.000 0.200 140 R C 0.265 176.123 176.300 -0.737 0.000 0.893 140 R CA 0.640 56.525 56.100 -0.359 0.000 1.042 140 R CB -0.500 29.520 30.300 -0.467 0.000 1.059 140 R HN 0.291 nan 8.270 nan 0.000 0.530 141 H N -0.989 117.925 119.070 -0.260 0.000 2.907 141 H HA 0.157 4.714 4.556 0.001 0.000 0.233 141 H C -0.712 174.300 175.328 -0.527 0.000 1.285 141 H CA -0.842 54.943 56.048 -0.440 0.000 0.981 141 H CB -0.393 28.923 29.762 -0.743 0.000 2.255 141 H HN -0.045 nan 8.280 nan 0.000 0.601 142 F N 1.808 121.584 119.950 -0.289 0.000 2.623 142 F HA 0.234 4.761 4.527 0.001 0.000 0.383 142 F C 1.509 177.242 175.800 -0.111 0.000 1.077 142 F CA 2.257 60.146 58.000 -0.186 0.000 1.268 142 F CB 0.535 39.497 39.000 -0.064 0.000 1.053 142 F HN 0.558 nan 8.300 nan 0.000 0.571 143 G N 3.245 111.882 108.800 -0.271 0.000 2.234 143 G HA2 -0.188 3.772 3.960 0.001 0.000 0.235 143 G HA3 -0.188 3.772 3.960 0.001 0.000 0.235 143 G C 0.265 175.161 174.900 -0.007 0.000 0.997 143 G CA -0.128 44.947 45.100 -0.040 0.000 0.623 143 G HN 1.260 nan 8.290 nan 0.000 0.514 144 A N 0.350 123.151 122.820 -0.032 0.000 2.406 144 A HA 0.542 4.862 4.320 0.001 0.000 0.243 144 A C 0.489 178.219 177.584 0.242 0.000 1.082 144 A CA 0.204 52.301 52.037 0.100 0.000 0.786 144 A CB 0.281 19.304 19.000 0.039 0.000 1.029 144 A HN 0.250 nan 8.150 nan 0.000 0.495 145 E N 0.805 121.129 120.200 0.207 0.000 2.129 145 E HA 0.115 4.466 4.350 0.001 0.000 0.283 145 E C -1.251 175.455 176.600 0.176 0.000 1.080 145 E CA 0.161 56.657 56.400 0.159 0.000 0.867 145 E CB 0.567 30.330 29.700 0.106 0.000 1.056 145 E HN 0.511 nan 8.360 nan 0.000 0.404 146 Y N 3.941 124.170 120.300 -0.120 0.000 2.377 146 Y HA 0.013 4.563 4.550 0.001 0.000 0.330 146 Y C 1.165 176.992 175.900 -0.122 0.000 1.108 146 Y CA 0.578 58.438 58.100 -0.399 0.000 1.308 146 Y CB 0.549 38.546 38.460 -0.772 0.000 1.216 146 Y HN 0.442 nan 8.280 nan 0.000 0.518 147 R N 2.344 122.536 120.500 -0.513 0.000 1.850 147 R HA 0.243 4.583 4.340 0.001 0.000 0.152 147 R C -0.663 175.289 176.300 -0.580 0.000 2.001 147 R CA 0.406 56.291 56.100 -0.359 0.000 1.578 147 R CB -0.084 30.072 30.300 -0.240 0.000 1.261 147 R HN 0.752 nan 8.270 nan 0.000 0.478 148 D N -0.944 119.076 120.400 -0.633 0.000 2.732 148 D HA 0.100 4.740 4.640 0.001 0.000 0.292 148 D C 0.837 176.903 176.300 -0.390 0.000 1.135 148 D CA -0.723 53.008 54.000 -0.449 0.000 1.071 148 D CB 0.565 41.243 40.800 -0.204 0.000 1.457 148 D HN 0.149 nan 8.370 nan 0.000 0.547 149 M N -1.526 118.020 119.600 -0.090 0.000 2.296 149 M HA 0.098 4.578 4.480 0.001 0.000 0.265 149 M C 0.302 176.605 176.300 0.006 0.000 1.064 149 M CA 1.328 56.654 55.300 0.044 0.000 1.109 149 M CB -0.345 32.310 32.600 0.092 0.000 1.396 149 M HN 0.343 nan 8.290 nan 0.000 0.430 150 E N 1.221 121.378 120.200 -0.071 0.000 2.496 150 E HA 0.262 4.612 4.350 0.001 0.000 0.200 150 E C -0.459 176.028 176.600 -0.189 0.000 1.016 150 E CA -0.427 55.923 56.400 -0.083 0.000 0.962 150 E CB 0.585 30.254 29.700 -0.052 0.000 1.071 150 E HN 0.369 nan 8.360 nan 0.000 0.457 151 S N 1.188 116.683 115.700 -0.341 0.000 2.632 151 S HA 0.112 4.582 4.470 0.001 0.000 0.271 151 S C -0.157 173.985 174.600 -0.762 0.000 1.260 151 S CA -0.630 57.222 58.200 -0.579 0.000 1.010 151 S CB 1.009 63.731 63.200 -0.796 0.000 0.965 151 S HN 0.182 nan 8.310 nan 0.000 0.534 152 D N 0.211 120.235 120.400 -0.626 0.000 2.347 152 D HA 0.218 4.858 4.640 0.001 0.000 0.235 152 D C -0.785 175.192 176.300 -0.538 0.000 1.149 152 D CA -0.198 53.530 54.000 -0.454 0.000 0.850 152 D CB 0.167 40.832 40.800 -0.226 0.000 1.061 152 D HN 0.528 nan 8.370 nan 0.000 0.487 153 Y N 1.630 121.825 120.300 -0.174 0.000 2.607 153 Y HA 0.235 4.786 4.550 0.001 0.000 0.266 153 Y C 0.890 176.627 175.900 -0.271 0.000 1.178 153 Y CA -0.747 57.158 58.100 -0.324 0.000 1.226 153 Y CB 0.357 38.407 38.460 -0.685 0.000 1.144 153 Y HN 0.200 nan 8.280 nan 0.000 0.528 154 S N 0.785 116.498 115.700 0.021 0.000 2.544 154 S HA 0.210 4.680 4.470 0.001 0.000 0.290 154 S C 1.358 176.032 174.600 0.123 0.000 1.276 154 S CA 0.914 59.187 58.200 0.122 0.000 1.075 154 S CB 0.327 63.569 63.200 0.071 0.000 0.849 154 S HN 0.871 nan 8.310 nan 0.000 0.494 155 G N 2.664 111.568 108.800 0.173 0.000 2.168 155 G HA2 -0.256 3.705 3.960 0.001 0.000 0.263 155 G HA3 -0.256 3.705 3.960 0.001 0.000 0.263 155 G C -0.128 174.855 174.900 0.139 0.000 0.977 155 G CA 0.152 45.330 45.100 0.130 0.000 0.659 155 G HN 0.676 nan 8.290 nan 0.000 0.533 156 Q N -0.224 119.690 119.800 0.189 0.000 2.256 156 Q HA 0.542 4.882 4.340 0.001 0.000 0.257 156 Q C 0.821 176.934 176.000 0.187 0.000 0.936 156 Q CA 0.014 55.914 55.803 0.162 0.000 0.903 156 Q CB 1.754 30.583 28.738 0.152 0.000 1.263 156 Q HN 1.498 nan 8.270 nan 0.000 0.440 157 G N 0.270 109.138 108.800 0.113 0.000 2.750 157 G HA2 -0.231 3.729 3.960 0.001 0.000 0.228 157 G HA3 -0.231 3.729 3.960 0.001 0.000 0.228 157 G C -0.763 174.188 174.900 0.085 0.000 1.367 157 G CA -0.731 44.420 45.100 0.084 0.000 0.871 157 G HN 0.496 nan 8.290 nan 0.000 0.560 158 V N 1.014 120.981 119.914 0.088 0.000 2.407 158 V HA 0.412 4.533 4.120 0.001 0.000 0.278 158 V C 0.215 176.313 176.094 0.007 0.000 1.037 158 V CA 0.056 62.389 62.300 0.054 0.000 0.900 158 V CB 1.667 33.523 31.823 0.056 0.000 0.983 158 V HN 0.755 nan 8.190 nan 0.000 0.459 159 D N 4.058 124.443 120.400 -0.024 0.000 2.517 159 D HA 0.153 4.793 4.640 0.001 0.000 0.220 159 D C 1.210 177.487 176.300 -0.038 0.000 1.158 159 D CA 0.098 54.060 54.000 -0.063 0.000 0.992 159 D CB 0.874 41.639 40.800 -0.060 0.000 1.058 159 D HN 0.606 nan 8.370 nan 0.000 0.516 160 Q N 1.426 121.209 119.800 -0.029 0.000 2.096 160 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 160 Q C 1.805 177.765 176.000 -0.067 0.000 0.982 160 Q CA 0.876 56.651 55.803 -0.048 0.000 0.850 160 Q CB 0.112 28.818 28.738 -0.053 0.000 0.901 160 Q HN 0.420 nan 8.270 nan 0.000 0.422 161 L N 1.030 122.214 121.223 -0.066 0.000 2.012 161 L HA -0.263 4.078 4.340 0.001 0.000 0.210 161 L C 2.358 179.185 176.870 -0.070 0.000 1.073 161 L CA 2.050 56.837 54.840 -0.088 0.000 0.748 161 L CB -0.549 41.500 42.059 -0.016 0.000 0.891 161 L HN 0.137 nan 8.230 nan 0.000 0.431 162 Q N -0.383 119.393 119.800 -0.040 0.000 2.123 162 Q HA -0.135 4.205 4.340 0.001 0.000 0.199 162 Q C 2.352 178.326 176.000 -0.042 0.000 0.966 162 Q CA 1.594 57.377 55.803 -0.033 0.000 0.845 162 Q CB -0.135 28.593 28.738 -0.017 0.000 0.907 162 Q HN 0.465 nan 8.270 nan 0.000 0.439 163 R N -0.843 119.632 120.500 -0.041 0.000 2.096 163 R HA -0.083 4.257 4.340 0.001 0.000 0.235 163 R C 2.236 178.508 176.300 -0.047 0.000 1.127 163 R CA 1.347 57.425 56.100 -0.038 0.000 0.968 163 R CB -0.440 29.840 30.300 -0.033 0.000 0.861 163 R HN 0.158 nan 8.270 nan 0.000 0.440 164 V N 1.594 121.469 119.914 -0.065 0.000 2.261 164 V HA -0.258 3.863 4.120 0.001 0.000 0.246 164 V C 2.306 178.325 176.094 -0.124 0.000 1.047 164 V CA 1.819 64.069 62.300 -0.084 0.000 1.015 164 V CB -0.353 31.395 31.823 -0.125 0.000 0.642 164 V HN 0.248 nan 8.190 nan 0.000 0.446 165 I N 0.192 120.680 120.570 -0.137 0.000 2.118 165 I HA -0.285 3.886 4.170 0.001 0.000 0.241 165 I C 2.281 178.353 176.117 -0.075 0.000 1.070 165 I CA 1.906 63.134 61.300 -0.120 0.000 1.327 165 I CB -0.594 37.358 38.000 -0.079 0.000 1.034 165 I HN 0.332 nan 8.210 nan 0.000 0.405 166 D N 0.302 120.670 120.400 -0.054 0.000 2.144 166 D HA -0.141 4.500 4.640 0.001 0.000 0.199 166 D C 2.230 178.507 176.300 -0.037 0.000 0.984 166 D CA 1.535 55.511 54.000 -0.039 0.000 0.834 166 D CB -0.433 40.350 40.800 -0.029 0.000 0.955 166 D HN 0.296 nan 8.370 nan 0.000 0.465 167 T N 0.785 115.316 114.554 -0.038 0.000 2.821 167 T HA -0.029 4.321 4.350 0.001 0.000 0.267 167 T C 2.203 176.883 174.700 -0.033 0.000 1.046 167 T CA 0.412 62.495 62.100 -0.029 0.000 1.139 167 T CB -0.130 68.727 68.868 -0.018 0.000 0.871 167 T HN 0.160 nan 8.240 nan 0.000 0.454 168 I N 0.726 121.268 120.570 -0.047 0.000 2.226 168 I HA -0.198 3.972 4.170 0.001 0.000 0.245 168 I C 2.531 178.621 176.117 -0.046 0.000 1.100 168 I CA 1.375 62.645 61.300 -0.050 0.000 1.374 168 I CB -0.250 37.702 38.000 -0.080 0.000 1.057 168 I HN 0.206 nan 8.210 nan 0.000 0.413 169 K N 0.007 120.380 120.400 -0.045 0.000 2.025 169 K HA -0.094 4.226 4.320 0.001 0.000 0.207 169 K C 2.060 178.640 176.600 -0.034 0.000 1.049 169 K CA 1.835 58.099 56.287 -0.039 0.000 0.933 169 K CB -0.216 32.262 32.500 -0.036 0.000 0.714 169 K HN 0.284 nan 8.250 nan 0.000 0.438 170 T N 0.169 114.705 114.554 -0.030 0.000 3.009 170 T HA -0.045 4.305 4.350 0.001 0.000 0.258 170 T C 0.616 175.300 174.700 -0.026 0.000 1.063 170 T CA 0.605 62.689 62.100 -0.026 0.000 1.139 170 T CB -0.017 68.838 68.868 -0.022 0.000 0.890 170 T HN 0.240 nan 8.240 nan 0.000 0.471 171 N N 1.043 119.726 118.700 -0.029 0.000 2.710 171 N HA 0.138 4.879 4.740 0.001 0.000 0.244 171 N C -2.421 173.066 175.510 -0.037 0.000 1.321 171 N CA -1.493 51.539 53.050 -0.030 0.000 0.758 171 N CB 1.660 40.133 38.487 -0.023 0.000 1.284 171 N HN -0.054 nan 8.380 nan 0.000 0.530 172 P HA -0.084 nan 4.420 nan 0.000 0.222 172 P C 0.142 177.382 177.300 -0.099 0.000 1.147 172 P CA 0.999 64.058 63.100 -0.069 0.000 0.790 172 P CB 0.414 32.069 31.700 -0.076 0.000 0.780 173 D N -0.043 120.308 120.400 -0.083 0.000 2.347 173 D HA -0.045 4.596 4.640 0.001 0.000 0.215 173 D C 0.392 176.661 176.300 -0.053 0.000 0.976 173 D CA 0.493 54.439 54.000 -0.090 0.000 0.884 173 D CB -0.734 40.030 40.800 -0.060 0.000 0.915 173 D HN 0.267 nan 8.370 nan 0.000 0.526 174 D N 0.435 120.816 120.400 -0.031 0.000 2.531 174 D HA -0.058 4.583 4.640 0.001 0.000 0.239 174 D C 0.744 177.059 176.300 0.026 0.000 1.144 174 D CA 0.342 54.340 54.000 -0.002 0.000 0.869 174 D CB 0.588 41.389 40.800 0.002 0.000 1.160 174 D HN -0.095 nan 8.370 nan 0.000 0.484 175 R N 2.744 123.266 120.500 0.037 0.000 2.466 175 R HA 0.200 4.540 4.340 0.001 0.000 0.279 175 R C 0.509 176.840 176.300 0.051 0.000 0.976 175 R CA 0.027 56.166 56.100 0.066 0.000 1.081 175 R CB 0.479 30.816 30.300 0.062 0.000 1.215 175 R HN 0.341 nan 8.270 nan 0.000 0.546 176 R N 0.370 120.894 120.500 0.040 0.000 2.629 176 R HA 0.277 4.617 4.340 0.001 0.000 0.386 176 R C -0.207 176.115 176.300 0.037 0.000 1.071 176 R CA -0.158 55.958 56.100 0.027 0.000 1.104 176 R CB 0.624 30.930 30.300 0.010 0.000 1.370 176 R HN 0.059 nan 8.270 nan 0.000 0.574 177 I N 2.537 123.150 120.570 0.072 0.000 2.349 177 I HA 0.155 4.326 4.170 0.001 0.000 0.302 177 I C -0.150 176.052 176.117 0.141 0.000 1.180 177 I CA 0.444 61.810 61.300 0.109 0.000 1.405 177 I CB -0.106 37.991 38.000 0.162 0.000 1.474 177 I HN 0.032 nan 8.210 nan 0.000 0.632 178 I N 5.578 126.195 120.570 0.077 0.000 2.608 178 I HA 0.460 4.630 4.170 0.001 0.000 0.295 178 I C -0.397 175.735 176.117 0.024 0.000 1.049 178 I CA -0.729 60.603 61.300 0.053 0.000 1.063 178 I CB 2.421 40.425 38.000 0.006 0.000 1.248 178 I HN 0.463 nan 8.210 nan 0.000 0.424 179 M N 6.670 126.285 119.600 0.026 0.000 2.142 179 M HA 0.451 4.932 4.480 0.001 0.000 0.299 179 M C -1.665 174.654 176.300 0.031 0.000 0.960 179 M CA -0.186 55.086 55.300 -0.047 0.000 0.920 179 M CB 1.341 33.830 32.600 -0.185 0.000 1.541 179 M HN 0.722 nan 8.290 nan 0.000 0.429 180 C N 4.132 123.472 119.300 0.067 0.000 2.345 180 C HA 0.844 5.304 4.460 0.001 0.000 0.323 180 C C 1.128 176.360 174.990 0.402 0.000 1.276 180 C CA -0.020 59.119 59.018 0.202 0.000 1.543 180 C CB 0.675 28.465 27.740 0.083 0.000 2.211 180 C HN 1.031 nan 8.230 nan 0.000 0.493 181 A N 5.055 128.183 122.820 0.514 0.000 2.115 181 A HA 0.177 4.497 4.320 0.001 0.000 0.211 181 A C 0.913 178.711 177.584 0.357 0.000 1.169 181 A CA -0.141 52.179 52.037 0.472 0.000 0.787 181 A CB -0.186 19.081 19.000 0.445 0.000 0.858 181 A HN 0.906 nan 8.150 nan 0.000 0.474 182 W N 2.412 123.853 121.300 0.236 0.000 2.605 182 W HA 0.220 4.880 4.660 0.000 0.000 0.327 182 W C -0.786 175.882 176.519 0.248 0.000 1.332 182 W CA 0.041 57.491 57.345 0.174 0.000 1.403 182 W CB 0.235 29.787 29.460 0.154 0.000 1.452 182 W HN 0.233 nan 8.180 nan 0.000 0.503 183 N N 7.957 126.566 118.700 -0.151 0.000 2.626 183 N HA 0.221 4.962 4.740 0.001 0.000 0.249 183 N C -1.910 173.428 175.510 -0.287 0.000 1.021 183 N CA -2.041 50.949 53.050 -0.100 0.000 0.886 183 N CB 1.620 39.862 38.487 -0.408 0.000 1.149 183 N HN 0.057 nan 8.380 nan 0.000 0.517 184 P HA -0.188 nan 4.420 nan 0.000 0.216 184 P C 1.268 178.501 177.300 -0.112 0.000 1.154 184 P CA 1.299 64.342 63.100 -0.095 0.000 0.865 184 P CB 0.355 32.118 31.700 0.106 0.000 0.789 185 R N -0.387 120.060 120.500 -0.088 0.000 2.120 185 R HA -0.127 4.213 4.340 0.001 0.000 0.234 185 R C 1.158 177.379 176.300 -0.132 0.000 1.123 185 R CA 1.721 57.770 56.100 -0.085 0.000 0.975 185 R CB -0.445 29.817 30.300 -0.064 0.000 0.866 185 R HN 0.086 nan 8.270 nan 0.000 0.446 186 D N 0.114 120.388 120.400 -0.209 0.000 2.354 186 D HA 0.012 4.652 4.640 0.001 0.000 0.209 186 D C 1.820 177.961 176.300 -0.264 0.000 1.015 186 D CA 0.164 54.022 54.000 -0.238 0.000 0.867 186 D CB 0.148 40.773 40.800 -0.291 0.000 0.933 186 D HN 0.222 nan 8.370 nan 0.000 0.520 187 L N 1.691 122.732 121.223 -0.303 0.000 2.034 187 L HA -0.192 4.148 4.340 0.001 0.000 0.217 187 L C -0.384 176.385 176.870 -0.168 0.000 1.077 187 L CA 1.634 56.281 54.840 -0.321 0.000 0.769 187 L CB -1.905 39.940 42.059 -0.358 0.000 0.890 187 L HN 0.142 nan 8.230 nan 0.000 0.435 188 P HA -0.157 nan 4.420 nan 0.000 0.225 188 P C 1.555 178.917 177.300 0.105 0.000 1.148 188 P CA 1.402 64.502 63.100 0.001 0.000 0.779 188 P CB 0.089 31.788 31.700 -0.003 0.000 0.780 189 L N -2.119 119.093 121.223 -0.018 0.000 2.585 189 L HA 0.207 4.548 4.340 0.001 0.000 0.226 189 L C 1.424 178.126 176.870 -0.280 0.000 1.113 189 L CA -0.064 54.719 54.840 -0.095 0.000 0.876 189 L CB -0.272 41.653 42.059 -0.224 0.000 1.072 189 L HN -0.055 nan 8.230 nan 0.000 0.468 190 M N -0.605 118.889 119.600 -0.177 0.000 2.249 190 M HA 0.229 4.710 4.480 0.001 0.000 0.351 190 M C 1.292 177.607 176.300 0.025 0.000 1.180 190 M CA -0.137 55.039 55.300 -0.208 0.000 1.127 190 M CB 1.635 34.082 32.600 -0.255 0.000 1.546 190 M HN -0.007 nan 8.290 nan 0.000 0.461 191 A N 3.054 125.889 122.820 0.026 0.000 2.066 191 A HA 0.195 4.515 4.320 0.001 0.000 0.218 191 A C 0.396 178.191 177.584 0.353 0.000 1.157 191 A CA 0.996 53.221 52.037 0.314 0.000 0.670 191 A CB 0.169 19.325 19.000 0.261 0.000 0.804 191 A HN 0.629 nan 8.150 nan 0.000 0.453 192 L N -0.624 120.691 121.223 0.153 0.000 2.710 192 L HA 0.449 4.789 4.340 0.001 0.000 0.262 192 L C -3.004 173.885 176.870 0.031 0.000 0.940 192 L CA -1.503 53.448 54.840 0.185 0.000 0.944 192 L CB 1.764 44.004 42.059 0.303 0.000 1.348 192 L HN -0.141 nan 8.230 nan 0.000 0.425 193 P HA 0.231 nan 4.420 nan 0.000 0.268 193 P C -2.580 174.736 177.300 0.027 0.000 1.208 193 P CA -0.751 62.303 63.100 -0.076 0.000 0.777 193 P CB -0.162 31.537 31.700 -0.002 0.000 0.875 194 P HA -0.008 nan 4.420 nan 0.000 0.263 194 P C 0.229 177.757 177.300 0.381 0.000 1.195 194 P CA 0.327 63.423 63.100 -0.008 0.000 0.762 194 P CB 0.043 31.764 31.700 0.036 0.000 0.799 195 C N 1.859 121.417 119.300 0.430 0.000 2.486 195 C HA -0.044 4.416 4.460 0.001 0.000 0.279 195 C C 1.088 176.365 174.990 0.478 0.000 1.302 195 C CA 0.442 59.739 59.018 0.464 0.000 1.720 195 C CB -1.762 26.290 27.740 0.519 0.000 2.030 195 C HN 0.667 nan 8.230 nan 0.000 0.490 196 H N -0.287 119.114 119.070 0.553 0.000 2.872 196 H HA 0.583 5.139 4.556 0.001 0.000 0.273 196 H C 0.849 176.490 175.328 0.521 0.000 1.205 196 H CA 0.143 56.453 56.048 0.436 0.000 1.342 196 H CB 0.437 30.443 29.762 0.406 0.000 1.469 196 H HN 0.214 nan 8.280 nan 0.000 0.487 197 A N 4.048 127.160 122.820 0.488 0.000 1.877 197 A HA 0.053 4.373 4.320 0.001 0.000 0.216 197 A C 0.650 178.494 177.584 0.433 0.000 1.186 197 A CA 1.582 53.902 52.037 0.472 0.000 0.620 197 A CB -0.234 18.969 19.000 0.338 0.000 0.822 197 A HN 0.697 nan 8.150 nan 0.000 0.443 198 L N -4.895 116.544 121.223 0.359 0.000 2.775 198 L HA 0.665 5.006 4.340 0.001 0.000 0.263 198 L C -0.795 176.182 176.870 0.179 0.000 1.017 198 L CA -1.345 53.655 54.840 0.267 0.000 0.891 198 L CB 1.004 43.160 42.059 0.162 0.000 1.482 198 L HN 0.543 nan 8.230 nan 0.000 0.410 199 C N -0.393 118.968 119.300 0.101 0.000 2.994 199 C HA 0.917 5.378 4.460 0.001 0.000 0.304 199 C C -0.762 174.155 174.990 -0.121 0.000 1.273 199 C CA -0.393 58.606 59.018 -0.031 0.000 1.537 199 C CB 1.561 29.299 27.740 -0.002 0.000 2.001 199 C HN 1.210 nan 8.230 nan 0.000 0.471 200 Q N 0.780 120.440 119.800 -0.234 0.000 2.347 200 Q HA 0.699 5.039 4.340 0.001 0.000 0.271 200 Q C -1.931 173.879 176.000 -0.318 0.000 1.064 200 Q CA -0.365 55.337 55.803 -0.168 0.000 0.800 200 Q CB 1.604 30.309 28.738 -0.055 0.000 1.304 200 Q HN 0.736 nan 8.270 nan 0.000 0.438 201 F N 2.369 122.374 119.950 0.092 0.000 2.425 201 F HA 0.504 5.031 4.527 0.001 0.000 0.331 201 F C -0.627 175.274 175.800 0.169 0.000 1.085 201 F CA -0.526 57.545 58.000 0.118 0.000 1.028 201 F CB 1.270 40.314 39.000 0.072 0.000 1.177 201 F HN 0.499 nan 8.300 nan 0.000 0.487 202 Y N 1.508 121.922 120.300 0.190 0.000 2.504 202 Y HA 0.729 5.280 4.550 0.001 0.000 0.344 202 Y C -1.913 174.044 175.900 0.096 0.000 1.023 202 Y CA -1.023 57.138 58.100 0.102 0.000 1.020 202 Y CB 1.678 40.168 38.460 0.049 0.000 1.282 202 Y HN 0.352 nan 8.280 nan 0.000 0.454 203 V N 6.505 126.186 119.914 -0.387 0.000 2.638 203 V HA 0.775 4.895 4.120 0.001 0.000 0.306 203 V C -1.312 174.490 176.094 -0.486 0.000 1.052 203 V CA -0.840 61.286 62.300 -0.289 0.000 0.885 203 V CB 1.588 33.328 31.823 -0.137 0.000 0.999 203 V HN 0.648 nan 8.190 nan 0.000 0.424 204 V N 4.594 124.356 119.914 -0.254 0.000 2.924 204 V HA 0.493 4.614 4.120 0.001 0.000 0.300 204 V C -0.468 175.598 176.094 -0.048 0.000 1.227 204 V CA -0.597 61.600 62.300 -0.172 0.000 0.954 204 V CB 2.229 33.972 31.823 -0.132 0.000 1.055 204 V HN 0.983 nan 8.190 nan 0.000 0.429 205 N N 3.618 122.294 118.700 -0.039 0.000 2.725 205 N HA -0.175 4.566 4.740 0.001 0.000 0.251 205 N C 0.629 176.132 175.510 -0.013 0.000 1.031 205 N CA 1.353 54.394 53.050 -0.015 0.000 0.720 205 N CB -1.222 37.268 38.487 0.005 0.000 0.930 205 N HN 1.086 nan 8.380 nan 0.000 0.543 206 S N -2.221 113.463 115.700 -0.026 0.000 3.358 206 S HA -0.250 4.221 4.470 0.001 0.000 0.309 206 S C 0.025 174.619 174.600 -0.010 0.000 1.247 206 S CA 1.354 59.541 58.200 -0.022 0.000 0.961 206 S CB -0.704 62.485 63.200 -0.018 0.000 1.074 206 S HN 0.646 nan 8.310 nan 0.000 0.625 207 E N -0.003 120.199 120.200 0.002 0.000 2.171 207 E HA 0.530 4.881 4.350 0.001 0.000 0.271 207 E C -0.570 176.062 176.600 0.052 0.000 0.916 207 E CA -0.810 55.605 56.400 0.025 0.000 0.774 207 E CB 1.604 31.332 29.700 0.047 0.000 1.128 207 E HN 0.192 nan 8.360 nan 0.000 0.403 208 L N 2.317 123.577 121.223 0.062 0.000 2.264 208 L HA 0.353 4.694 4.340 0.001 0.000 0.289 208 L C -0.764 176.220 176.870 0.189 0.000 1.044 208 L CA 0.166 55.080 54.840 0.124 0.000 0.807 208 L CB 1.314 43.433 42.059 0.100 0.000 1.192 208 L HN 0.330 nan 8.230 nan 0.000 0.425 209 S N 3.491 119.354 115.700 0.271 0.000 2.621 209 S HA 0.705 5.175 4.470 0.001 0.000 0.302 209 S C -1.275 173.474 174.600 0.247 0.000 1.093 209 S CA -0.601 57.745 58.200 0.244 0.000 1.017 209 S CB 1.629 64.954 63.200 0.209 0.000 1.077 209 S HN 0.840 nan 8.310 nan 0.000 0.517 210 C N 2.158 121.553 119.300 0.158 0.000 2.686 210 C HA 0.702 5.162 4.460 0.001 0.000 0.318 210 C C -1.120 173.864 174.990 -0.010 0.000 1.160 210 C CA -0.347 58.648 59.018 -0.039 0.000 1.396 210 C CB 0.870 28.622 27.740 0.020 0.000 1.924 210 C HN 0.978 nan 8.230 nan 0.000 0.471 211 Q N 3.957 123.668 119.800 -0.149 0.000 2.333 211 Q HA 0.721 5.061 4.340 0.001 0.000 0.267 211 Q C -1.611 174.316 176.000 -0.122 0.000 1.012 211 Q CA -0.646 55.058 55.803 -0.166 0.000 0.824 211 Q CB 1.799 30.439 28.738 -0.163 0.000 1.290 211 Q HN 0.822 nan 8.270 nan 0.000 0.449 212 L N 4.196 125.353 121.223 -0.111 0.000 2.329 212 L HA 0.468 4.809 4.340 0.001 0.000 0.279 212 L C -1.948 174.896 176.870 -0.043 0.000 1.014 212 L CA -0.509 54.273 54.840 -0.097 0.000 0.814 212 L CB 1.430 43.386 42.059 -0.173 0.000 1.257 212 L HN 0.728 nan 8.230 nan 0.000 0.424 213 Y N 4.036 124.297 120.300 -0.066 0.000 2.491 213 Y HA 0.429 4.979 4.550 0.001 0.000 0.334 213 Y C -0.308 175.607 175.900 0.025 0.000 0.969 213 Y CA -0.261 57.805 58.100 -0.056 0.000 1.241 213 Y CB 0.832 39.257 38.460 -0.059 0.000 1.105 213 Y HN 0.770 nan 8.280 nan 0.000 0.503 214 Q N 5.766 125.347 119.800 -0.366 0.000 2.390 214 Q HA 0.233 4.573 4.340 0.001 0.000 0.249 214 Q C 0.842 176.675 176.000 -0.277 0.000 0.996 214 Q CA -0.623 55.125 55.803 -0.092 0.000 0.899 214 Q CB 0.716 29.500 28.738 0.077 0.000 1.216 214 Q HN 0.904 nan 8.270 nan 0.000 0.465 215 R N 1.322 121.811 120.500 -0.018 0.000 2.148 215 R HA 0.071 4.411 4.340 0.001 0.000 0.227 215 R C 0.197 176.578 176.300 0.135 0.000 1.103 215 R CA 0.839 56.984 56.100 0.074 0.000 0.983 215 R CB 0.259 30.662 30.300 0.173 0.000 0.874 215 R HN 0.285 nan 8.270 nan 0.000 0.451 216 S N -0.667 115.150 115.700 0.194 0.000 2.677 216 S HA 0.658 5.128 4.470 0.001 0.000 0.283 216 S C -1.088 173.659 174.600 0.245 0.000 1.159 216 S CA -0.489 57.883 58.200 0.286 0.000 1.001 216 S CB 1.561 64.981 63.200 0.366 0.000 1.032 216 S HN 0.482 nan 8.310 nan 0.000 0.487 217 G N 2.543 111.385 108.800 0.070 0.000 2.730 217 G HA2 0.383 4.344 3.960 0.001 0.000 0.291 217 G HA3 0.383 4.344 3.960 0.001 0.000 0.291 217 G C -1.199 173.473 174.900 -0.380 0.000 1.456 217 G CA -0.540 44.547 45.100 -0.022 0.000 0.996 217 G HN 0.622 nan 8.290 nan 0.000 0.528 218 D N 3.915 124.284 120.400 -0.053 0.000 2.383 218 D HA 0.045 4.685 4.640 0.001 0.000 0.245 218 D C 1.703 178.087 176.300 0.140 0.000 1.263 218 D CA -0.546 53.505 54.000 0.086 0.000 0.936 218 D CB 0.685 41.738 40.800 0.422 0.000 1.053 218 D HN 0.115 nan 8.370 nan 0.000 0.507 219 M N 2.794 122.434 119.600 0.066 0.000 2.106 219 M HA -0.074 4.406 4.480 0.001 0.000 0.259 219 M C 1.973 178.468 176.300 0.325 0.000 1.068 219 M CA 1.340 56.754 55.300 0.189 0.000 1.100 219 M CB -1.251 31.391 32.600 0.071 0.000 1.351 219 M HN 0.491 nan 8.290 nan 0.000 0.404 220 G N -0.979 108.011 108.800 0.316 0.000 2.426 220 G HA2 0.038 3.998 3.960 0.001 0.000 0.214 220 G HA3 0.038 3.998 3.960 0.001 0.000 0.214 220 G C 1.515 176.482 174.900 0.111 0.000 1.156 220 G CA 0.249 45.485 45.100 0.226 0.000 0.802 220 G HN 0.290 nan 8.290 nan 0.000 0.534 221 L N 0.405 121.724 121.223 0.160 0.000 2.370 221 L HA 0.428 4.768 4.340 0.001 0.000 0.191 221 L C 2.922 179.854 176.870 0.105 0.000 1.203 221 L CA 1.760 56.651 54.840 0.086 0.000 0.825 221 L CB -1.066 41.061 42.059 0.112 0.000 1.048 221 L HN 0.152 nan 8.230 nan 0.000 0.487 222 G N -0.898 107.977 108.800 0.125 0.000 2.440 222 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 222 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 222 G C 1.573 176.602 174.900 0.215 0.000 1.154 222 G CA 1.185 46.362 45.100 0.128 0.000 0.767 222 G HN 0.260 nan 8.290 nan 0.000 0.552 223 V N 2.125 122.174 119.914 0.225 0.000 2.282 223 V HA -0.152 3.968 4.120 0.001 0.000 0.249 223 V C 0.474 176.628 176.094 0.100 0.000 1.057 223 V CA 2.479 64.913 62.300 0.223 0.000 1.032 223 V CB -1.091 30.937 31.823 0.342 0.000 0.645 223 V HN 0.310 nan 8.190 nan 0.000 0.447 224 P HA -0.179 nan 4.420 nan 0.000 0.216 224 P C 1.683 178.974 177.300 -0.014 0.000 1.150 224 P CA 1.510 64.535 63.100 -0.125 0.000 0.837 224 P CB -0.107 31.512 31.700 -0.135 0.000 0.786 225 F N 0.602 120.521 119.950 -0.053 0.000 2.075 225 F HA -0.195 4.333 4.527 0.001 0.000 0.297 225 F C 1.895 177.659 175.800 -0.060 0.000 1.113 225 F CA 1.772 59.750 58.000 -0.037 0.000 1.218 225 F CB -0.875 38.122 39.000 -0.005 0.000 0.984 225 F HN -0.132 nan 8.300 nan 0.000 0.472 226 N N 0.441 119.294 118.700 0.254 0.000 2.104 226 N HA -0.227 4.514 4.740 0.001 0.000 0.190 226 N C 1.948 177.423 175.510 -0.058 0.000 1.024 226 N CA 1.708 54.842 53.050 0.138 0.000 0.853 226 N CB -0.260 38.334 38.487 0.178 0.000 1.008 226 N HN 0.289 nan 8.380 nan 0.000 0.424 227 I N 1.077 121.529 120.570 -0.197 0.000 2.208 227 I HA -0.290 3.880 4.170 0.001 0.000 0.245 227 I C 2.475 178.258 176.117 -0.557 0.000 1.097 227 I CA 0.978 62.046 61.300 -0.387 0.000 1.363 227 I CB -0.387 37.352 38.000 -0.436 0.000 1.051 227 I HN 0.204 nan 8.210 nan 0.000 0.413 228 A N 0.012 122.591 122.820 -0.402 0.000 1.898 228 A HA -0.180 4.140 4.320 0.001 0.000 0.216 228 A C 2.481 179.935 177.584 -0.218 0.000 1.181 228 A CA 2.055 53.900 52.037 -0.321 0.000 0.620 228 A CB -0.674 18.261 19.000 -0.108 0.000 0.819 228 A HN 0.390 nan 8.150 nan 0.000 0.442 229 S N -1.215 114.316 115.700 -0.282 0.000 2.359 229 S HA -0.184 4.286 4.470 0.001 0.000 0.224 229 S C 1.812 176.195 174.600 -0.361 0.000 1.035 229 S CA 1.756 59.781 58.200 -0.293 0.000 1.018 229 S CB -0.585 62.485 63.200 -0.217 0.000 0.876 229 S HN 0.685 nan 8.310 nan 0.000 0.448 230 Y N 1.379 121.442 120.300 -0.395 0.000 2.314 230 Y HA 0.063 4.613 4.550 0.001 0.000 0.293 230 Y C 2.557 178.176 175.900 -0.468 0.000 1.129 230 Y CA 0.543 58.382 58.100 -0.435 0.000 1.201 230 Y CB -0.496 37.583 38.460 -0.635 0.000 0.999 230 Y HN 0.268 nan 8.280 nan 0.000 0.541 231 A N -0.235 122.247 122.820 -0.563 0.000 1.898 231 A HA -0.169 4.151 4.320 0.001 0.000 0.216 231 A C 2.110 179.794 177.584 0.166 0.000 1.181 231 A CA 1.534 53.364 52.037 -0.345 0.000 0.620 231 A CB -0.937 17.538 19.000 -0.875 0.000 0.819 231 A HN 0.422 nan 8.150 nan 0.000 0.442 232 L N -0.643 120.701 121.223 0.202 0.000 2.027 232 L HA -0.091 4.249 4.340 0.001 0.000 0.206 232 L C 2.209 179.115 176.870 0.060 0.000 1.074 232 L CA 2.066 57.040 54.840 0.222 0.000 0.745 232 L CB -0.696 41.365 42.059 0.003 0.000 0.898 232 L HN 0.334 nan 8.230 nan 0.000 0.433 233 L N -0.835 120.368 121.223 -0.033 0.000 2.079 233 L HA -0.177 4.163 4.340 0.001 0.000 0.210 233 L C 2.252 179.195 176.870 0.121 0.000 1.081 233 L CA 2.445 57.279 54.840 -0.010 0.000 0.752 233 L CB -1.154 40.867 42.059 -0.063 0.000 0.896 233 L HN 0.368 nan 8.230 nan 0.000 0.433 234 T N -1.529 113.157 114.554 0.219 0.000 2.737 234 T HA -0.197 4.153 4.350 0.001 0.000 0.265 234 T C 1.700 176.512 174.700 0.187 0.000 1.038 234 T CA 1.870 64.138 62.100 0.281 0.000 1.144 234 T CB -0.535 68.504 68.868 0.285 0.000 0.866 234 T HN 0.354 nan 8.240 nan 0.000 0.434 235 Y N 1.293 121.673 120.300 0.133 0.000 2.128 235 Y HA -0.144 4.406 4.550 0.001 0.000 0.284 235 Y C 2.630 178.609 175.900 0.130 0.000 1.154 235 Y CA 1.357 59.546 58.100 0.149 0.000 1.149 235 Y CB -0.428 38.135 38.460 0.171 0.000 0.976 235 Y HN 0.137 nan 8.280 nan 0.000 0.505 236 M N -0.664 119.038 119.600 0.170 0.000 2.065 236 M HA -0.285 4.195 4.480 0.001 0.000 0.259 236 M C 2.109 178.538 176.300 0.216 0.000 1.069 236 M CA 1.926 57.211 55.300 -0.025 0.000 1.110 236 M CB -0.661 31.747 32.600 -0.321 0.000 1.328 236 M HN 0.260 nan 8.290 nan 0.000 0.405 237 I N -0.053 120.580 120.570 0.104 0.000 2.394 237 I HA -0.212 3.958 4.170 0.001 0.000 0.251 237 I C 2.685 178.837 176.117 0.058 0.000 1.136 237 I CA 0.951 62.273 61.300 0.036 0.000 1.425 237 I CB -0.546 37.324 38.000 -0.218 0.000 1.079 237 I HN 0.265 nan 8.210 nan 0.000 0.425 238 A N 0.196 123.061 122.820 0.076 0.000 1.933 238 A HA -0.292 4.028 4.320 0.001 0.000 0.218 238 A C 2.163 179.804 177.584 0.096 0.000 1.175 238 A CA 1.983 54.049 52.037 0.048 0.000 0.628 238 A CB -0.936 18.062 19.000 -0.004 0.000 0.814 238 A HN 0.512 nan 8.150 nan 0.000 0.444 239 H N 0.804 119.946 119.070 0.119 0.000 2.290 239 H HA -0.116 4.441 4.556 0.001 0.000 0.298 239 H C 1.800 177.206 175.328 0.131 0.000 1.087 239 H CA 2.272 58.420 56.048 0.167 0.000 1.291 239 H CB -0.292 29.666 29.762 0.328 0.000 1.369 239 H HN 0.539 nan 8.280 nan 0.000 0.492 240 I N -0.908 119.826 120.570 0.274 0.000 3.001 240 I HA -0.015 4.156 4.170 0.001 0.000 0.268 240 I C 1.417 177.540 176.117 0.009 0.000 1.267 240 I CA 1.425 62.796 61.300 0.119 0.000 1.472 240 I CB -0.191 37.910 38.000 0.170 0.000 1.089 240 I HN 0.344 nan 8.210 nan 0.000 0.468 241 T N -2.697 111.858 114.554 0.001 0.000 3.069 241 T HA 0.435 4.785 4.350 0.001 0.000 0.252 241 T C 1.489 176.161 174.700 -0.047 0.000 1.053 241 T CA 0.264 62.346 62.100 -0.030 0.000 0.964 241 T CB 0.291 69.137 68.868 -0.037 0.000 1.005 241 T HN 0.654 nan 8.240 nan 0.000 0.532 242 G N 1.380 110.139 108.800 -0.068 0.000 2.160 242 G HA2 -0.198 3.762 3.960 0.001 0.000 0.251 242 G HA3 -0.198 3.762 3.960 0.001 0.000 0.251 242 G C -0.141 174.729 174.900 -0.050 0.000 1.008 242 G CA 0.368 45.423 45.100 -0.076 0.000 0.724 242 G HN 0.629 nan 8.290 nan 0.000 0.514 243 L N -1.298 119.903 121.223 -0.037 0.000 2.335 243 L HA 0.686 5.026 4.340 0.001 0.000 0.268 243 L C 0.535 177.389 176.870 -0.027 0.000 1.016 243 L CA -1.205 53.619 54.840 -0.027 0.000 0.805 243 L CB 1.297 43.345 42.059 -0.019 0.000 1.311 243 L HN 0.002 nan 8.230 nan 0.000 0.456 244 K N 1.007 121.390 120.400 -0.027 0.000 2.206 244 K HA 0.409 4.729 4.320 0.001 0.000 0.264 244 K C -2.528 174.030 176.600 -0.070 0.000 0.967 244 K CA -1.779 54.482 56.287 -0.044 0.000 0.844 244 K CB 1.218 33.705 32.500 -0.021 0.000 1.099 244 K HN 0.164 nan 8.250 nan 0.000 0.441 245 P HA -0.076 nan 4.420 nan 0.000 0.265 245 P C -0.039 177.217 177.300 -0.073 0.000 1.193 245 P CA 0.261 63.233 63.100 -0.213 0.000 0.765 245 P CB 1.018 32.325 31.700 -0.655 0.000 0.823 246 G N 2.263 111.071 108.800 0.015 0.000 2.534 246 G HA2 0.135 4.096 3.960 0.001 0.000 0.224 246 G HA3 0.135 4.096 3.960 0.001 0.000 0.224 246 G C -0.473 174.475 174.900 0.080 0.000 1.822 246 G CA 0.231 45.365 45.100 0.057 0.000 0.805 246 G HN 0.395 nan 8.290 nan 0.000 0.649 247 D N -0.959 119.506 120.400 0.108 0.000 2.601 247 D HA 0.490 5.131 4.640 0.001 0.000 0.230 247 D C -1.789 174.620 176.300 0.183 0.000 1.106 247 D CA -0.435 53.633 54.000 0.112 0.000 0.873 247 D CB 2.724 43.548 40.800 0.040 0.000 1.515 247 D HN 0.060 nan 8.370 nan 0.000 0.468 248 F N 2.293 122.282 119.950 0.064 0.000 2.445 248 F HA 0.489 5.016 4.527 0.001 0.000 0.348 248 F C -1.328 174.528 175.800 0.094 0.000 1.125 248 F CA -0.917 57.129 58.000 0.077 0.000 0.983 248 F CB 0.376 39.428 39.000 0.086 0.000 1.198 248 F HN 0.089 nan 8.300 nan 0.000 0.436 249 I N 6.221 126.438 120.570 -0.589 0.000 2.315 249 I HA 0.210 4.380 4.170 0.001 0.000 0.291 249 I C -0.088 175.533 176.117 -0.826 0.000 1.006 249 I CA -0.232 60.728 61.300 -0.566 0.000 1.265 249 I CB 0.876 38.683 38.000 -0.322 0.000 1.387 249 I HN 0.566 nan 8.210 nan 0.000 0.475 250 H N 5.673 124.275 119.070 -0.780 0.000 2.594 250 H HA 0.423 4.979 4.556 0.001 0.000 0.304 250 H C -0.979 174.172 175.328 -0.294 0.000 1.068 250 H CA -0.447 55.281 56.048 -0.535 0.000 1.308 250 H CB 0.794 30.480 29.762 -0.127 0.000 1.409 250 H HN 0.534 nan 8.280 nan 0.000 0.460 251 T N 6.846 121.134 114.554 -0.443 0.000 2.797 251 T HA 0.337 4.687 4.350 0.001 0.000 0.279 251 T C -0.076 174.204 174.700 -0.700 0.000 0.991 251 T CA -0.623 61.184 62.100 -0.488 0.000 0.979 251 T CB 1.035 69.725 68.868 -0.297 0.000 0.943 251 T HN 0.452 nan 8.240 nan 0.000 0.444 252 L N 2.112 122.944 121.223 -0.651 0.000 2.334 252 L HA 0.664 5.005 4.340 0.001 0.000 0.276 252 L C 1.193 177.720 176.870 -0.573 0.000 1.014 252 L CA -0.575 53.913 54.840 -0.587 0.000 0.815 252 L CB 1.745 43.555 42.059 -0.415 0.000 1.268 252 L HN 0.829 nan 8.230 nan 0.000 0.428 253 G N 0.286 108.789 108.800 -0.495 0.000 2.756 253 G HA2 -0.049 3.911 3.960 0.001 0.000 0.203 253 G HA3 -0.049 3.911 3.960 0.001 0.000 0.203 253 G C -0.169 174.729 174.900 -0.004 0.000 2.015 253 G CA -0.057 44.846 45.100 -0.328 0.000 0.835 253 G HN 0.557 nan 8.290 nan 0.000 0.648 254 D N 1.933 122.503 120.400 0.284 0.000 2.359 254 D HA 0.442 5.083 4.640 0.001 0.000 0.250 254 D C -0.102 176.339 176.300 0.236 0.000 1.264 254 D CA -0.134 54.083 54.000 0.362 0.000 0.911 254 D CB 0.597 41.599 40.800 0.337 0.000 1.056 254 D HN 0.269 nan 8.370 nan 0.000 0.499 255 A N 5.761 128.659 122.820 0.129 0.000 2.252 255 A HA 0.455 4.775 4.320 0.001 0.000 0.309 255 A C -0.241 177.361 177.584 0.030 0.000 1.285 255 A CA -0.586 51.445 52.037 -0.011 0.000 0.900 255 A CB 0.413 19.393 19.000 -0.033 0.000 1.157 255 A HN 0.724 nan 8.150 nan 0.000 0.536 256 H N 0.634 119.703 119.070 -0.002 0.000 2.928 256 H HA 0.697 5.254 4.556 0.001 0.000 0.371 256 H C -1.750 173.529 175.328 -0.081 0.000 1.186 256 H CA -1.234 54.767 56.048 -0.078 0.000 1.134 256 H CB 1.453 31.103 29.762 -0.186 0.000 1.824 256 H HN 0.407 nan 8.280 nan 0.000 0.554 257 I N 2.384 122.968 120.570 0.022 0.000 2.418 257 I HA 0.159 4.329 4.170 0.001 0.000 0.287 257 I C -0.679 175.425 176.117 -0.020 0.000 1.008 257 I CA -0.770 60.562 61.300 0.053 0.000 1.104 257 I CB 1.207 39.249 38.000 0.070 0.000 1.264 257 I HN 0.449 nan 8.210 nan 0.000 0.438 258 Y N 5.146 125.464 120.300 0.030 0.000 2.480 258 Y HA -0.027 4.524 4.550 0.001 0.000 0.338 258 Y C 1.164 177.005 175.900 -0.098 0.000 1.220 258 Y CA -0.244 57.778 58.100 -0.131 0.000 1.430 258 Y CB 0.614 38.809 38.460 -0.442 0.000 1.311 258 Y HN 0.488 nan 8.280 nan 0.000 0.575 259 L N 2.275 123.554 121.223 0.092 0.000 2.043 259 L HA -0.307 4.034 4.340 0.001 0.000 0.212 259 L C 1.750 178.665 176.870 0.076 0.000 1.075 259 L CA 2.132 57.012 54.840 0.066 0.000 0.752 259 L CB -1.063 41.028 42.059 0.053 0.000 0.891 259 L HN 0.793 nan 8.230 nan 0.000 0.432 260 N N -2.537 116.199 118.700 0.059 0.000 2.515 260 N HA -0.120 4.620 4.740 0.001 0.000 0.191 260 N C 1.210 176.865 175.510 0.241 0.000 1.182 260 N CA 0.410 53.518 53.050 0.098 0.000 0.879 260 N CB -0.272 38.253 38.487 0.064 0.000 0.984 260 N HN 0.563 nan 8.380 nan 0.000 0.453 261 H N -0.506 118.636 119.070 0.119 0.000 2.827 261 H HA 0.267 4.823 4.556 0.001 0.000 0.269 261 H C 1.611 176.989 175.328 0.084 0.000 1.031 261 H CA -0.439 55.676 56.048 0.111 0.000 1.202 261 H CB 0.613 30.472 29.762 0.161 0.000 1.511 261 H HN 0.190 nan 8.280 nan 0.000 0.517 262 I N 1.067 121.748 120.570 0.184 0.000 2.179 262 I HA -0.240 3.930 4.170 0.001 0.000 0.242 262 I C 2.136 178.303 176.117 0.082 0.000 1.088 262 I CA 1.220 62.586 61.300 0.110 0.000 1.357 262 I CB 0.010 38.053 38.000 0.072 0.000 1.051 262 I HN 0.272 nan 8.210 nan 0.000 0.409 263 E N 0.517 120.763 120.200 0.078 0.000 2.047 263 E HA -0.142 4.208 4.350 0.001 0.000 0.191 263 E C -0.141 176.489 176.600 0.050 0.000 0.987 263 E CA 1.329 57.761 56.400 0.053 0.000 0.799 263 E CB -1.704 28.024 29.700 0.046 0.000 0.752 263 E HN 0.387 nan 8.360 nan 0.000 0.449 264 P HA -0.111 nan 4.420 nan 0.000 0.215 264 P C 1.642 178.966 177.300 0.040 0.000 1.153 264 P CA 1.017 64.141 63.100 0.040 0.000 0.853 264 P CB -0.068 31.649 31.700 0.029 0.000 0.788 265 L N -0.917 120.344 121.223 0.063 0.000 2.141 265 L HA -0.153 4.187 4.340 0.001 0.000 0.209 265 L C 2.291 179.185 176.870 0.039 0.000 1.094 265 L CA 1.462 56.341 54.840 0.064 0.000 0.763 265 L CB -0.603 41.507 42.059 0.085 0.000 0.908 265 L HN -0.041 nan 8.230 nan 0.000 0.437 266 K N 0.076 120.496 120.400 0.033 0.000 2.097 266 K HA -0.105 4.216 4.320 0.001 0.000 0.205 266 K C 2.062 178.665 176.600 0.005 0.000 1.050 266 K CA 1.153 57.450 56.287 0.017 0.000 0.938 266 K CB -0.062 32.449 32.500 0.017 0.000 0.718 266 K HN 0.268 nan 8.250 nan 0.000 0.442 267 I N 0.924 121.498 120.570 0.007 0.000 2.252 267 I HA -0.287 3.883 4.170 0.001 0.000 0.245 267 I C 2.728 178.829 176.117 -0.027 0.000 1.102 267 I CA 1.155 62.450 61.300 -0.008 0.000 1.385 267 I CB -0.157 37.842 38.000 -0.002 0.000 1.064 267 I HN 0.264 nan 8.210 nan 0.000 0.414 268 Q N 1.121 120.915 119.800 -0.011 0.000 2.084 268 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 268 Q C 2.284 178.261 176.000 -0.038 0.000 0.978 268 Q CA 1.434 57.224 55.803 -0.021 0.000 0.844 268 Q CB -0.036 28.727 28.738 0.042 0.000 0.898 268 Q HN 0.505 nan 8.270 nan 0.000 0.426 269 L N 0.452 121.667 121.223 -0.013 0.000 2.450 269 L HA -0.177 4.163 4.340 0.001 0.000 0.224 269 L C 1.984 178.829 176.870 -0.041 0.000 1.149 269 L CA 0.827 55.656 54.840 -0.019 0.000 0.816 269 L CB -0.151 41.904 42.059 -0.008 0.000 0.932 269 L HN 0.331 nan 8.230 nan 0.000 0.449 270 Q N -0.387 119.379 119.800 -0.058 0.000 2.408 270 Q HA 0.074 4.415 4.340 0.001 0.000 0.205 270 Q C 0.236 176.173 176.000 -0.105 0.000 0.919 270 Q CA 0.102 55.868 55.803 -0.062 0.000 0.932 270 Q CB 0.390 29.101 28.738 -0.046 0.000 1.058 270 Q HN 0.463 nan 8.270 nan 0.000 0.517 271 R N 1.397 121.785 120.500 -0.187 0.000 2.349 271 R HA 0.208 4.548 4.340 0.001 0.000 0.299 271 R C -0.285 175.872 176.300 -0.238 0.000 1.027 271 R CA -0.233 55.649 56.100 -0.364 0.000 0.958 271 R CB 0.996 30.819 30.300 -0.796 0.000 1.047 271 R HN 0.073 nan 8.270 nan 0.000 0.468 272 E N 3.950 124.083 120.200 -0.112 0.000 2.313 272 E HA 0.192 4.543 4.350 0.001 0.000 0.276 272 E C -2.173 174.442 176.600 0.024 0.000 1.031 272 E CA -2.090 54.296 56.400 -0.023 0.000 0.857 272 E CB 0.913 30.629 29.700 0.027 0.000 1.040 272 E HN 0.214 nan 8.360 nan 0.000 0.408 273 P HA 0.083 nan 4.420 nan 0.000 0.269 273 P C -1.132 176.113 177.300 -0.093 0.000 1.215 273 P CA 0.146 63.086 63.100 -0.266 0.000 0.780 273 P CB 0.601 31.787 31.700 -0.858 0.000 0.898 274 R N 2.592 123.078 120.500 -0.023 0.000 2.637 274 R HA 0.452 4.793 4.340 0.001 0.000 0.291 274 R C -2.406 173.999 176.300 0.174 0.000 0.963 274 R CA -2.295 53.840 56.100 0.060 0.000 0.901 274 R CB 0.671 30.965 30.300 -0.009 0.000 1.160 274 R HN 0.324 nan 8.270 nan 0.000 0.457 275 P HA -0.188 nan 4.420 nan 0.000 0.261 275 P C -0.625 176.747 177.300 0.121 0.000 1.158 275 P CA 0.692 63.819 63.100 0.045 0.000 0.758 275 P CB 0.245 31.968 31.700 0.038 0.000 0.763 276 F N 5.199 125.171 119.950 0.037 0.000 2.545 276 F HA 0.114 4.642 4.527 0.001 0.000 0.348 276 F C -0.923 174.919 175.800 0.071 0.000 1.163 276 F CA -1.496 56.558 58.000 0.090 0.000 1.331 276 F CB -0.766 38.244 39.000 0.017 0.000 1.138 276 F HN 0.335 nan 8.300 nan 0.000 0.602 277 P HA 0.211 nan 4.420 nan 0.000 0.297 277 P C -1.257 176.070 177.300 0.045 0.000 1.303 277 P CA -0.454 62.725 63.100 0.131 0.000 0.753 277 P CB 1.156 32.886 31.700 0.049 0.000 1.281 278 K N -0.968 119.399 120.400 -0.056 0.000 2.340 278 K HA 0.583 4.903 4.320 0.001 0.000 0.244 278 K C -0.967 175.469 176.600 -0.273 0.000 0.973 278 K CA -0.935 55.304 56.287 -0.081 0.000 0.828 278 K CB 1.444 33.932 32.500 -0.020 0.000 1.226 278 K HN 0.231 nan 8.250 nan 0.000 0.437 279 L N 2.198 123.213 121.223 -0.346 0.000 2.325 279 L HA 0.428 4.768 4.340 0.001 0.000 0.281 279 L C -1.193 175.532 176.870 -0.241 0.000 1.004 279 L CA -0.358 54.154 54.840 -0.547 0.000 0.823 279 L CB 1.080 42.491 42.059 -1.080 0.000 1.236 279 L HN 0.422 nan 8.230 nan 0.000 0.415 280 R N 6.067 126.471 120.500 -0.161 0.000 2.393 280 R HA 0.550 4.891 4.340 0.001 0.000 0.310 280 R C -0.932 175.338 176.300 -0.051 0.000 0.968 280 R CA -0.570 55.497 56.100 -0.054 0.000 0.867 280 R CB 1.421 31.692 30.300 -0.049 0.000 1.124 280 R HN 0.677 nan 8.270 nan 0.000 0.450 281 I N 4.311 124.856 120.570 -0.042 0.000 2.321 281 I HA 0.177 4.348 4.170 0.001 0.000 0.291 281 I C 1.153 177.188 176.117 -0.137 0.000 0.998 281 I CA -0.347 60.828 61.300 -0.208 0.000 1.227 281 I CB 1.163 39.025 38.000 -0.229 0.000 1.368 281 I HN 0.390 nan 8.210 nan 0.000 0.466 282 L N 6.295 127.410 121.223 -0.181 0.000 2.629 282 L HA 0.328 4.668 4.340 0.001 0.000 0.230 282 L C 0.623 177.445 176.870 -0.080 0.000 1.151 282 L CA 0.138 54.919 54.840 -0.097 0.000 0.924 282 L CB -0.448 41.560 42.059 -0.084 0.000 1.137 282 L HN 0.575 nan 8.230 nan 0.000 0.457 283 R N 0.606 121.047 120.500 -0.097 0.000 2.604 283 R HA 0.230 4.570 4.340 0.001 0.000 0.261 283 R C -1.071 175.230 176.300 0.001 0.000 1.080 283 R CA -0.857 55.208 56.100 -0.059 0.000 0.917 283 R CB 1.519 31.759 30.300 -0.099 0.000 1.252 283 R HN -0.202 nan 8.270 nan 0.000 0.456 284 K N 2.804 123.242 120.400 0.063 0.000 2.402 284 K HA 0.222 4.543 4.320 0.001 0.000 0.285 284 K C -1.291 175.365 176.600 0.093 0.000 1.054 284 K CA 0.030 56.410 56.287 0.157 0.000 1.001 284 K CB 0.837 33.363 32.500 0.043 0.000 0.946 284 K HN 0.310 nan 8.250 nan 0.000 0.473 285 V N 5.074 125.131 119.914 0.238 0.000 2.555 285 V HA 0.256 4.377 4.120 0.001 0.000 0.302 285 V C 0.466 176.508 176.094 -0.085 0.000 1.038 285 V CA -0.544 61.665 62.300 -0.152 0.000 0.887 285 V CB 1.660 33.014 31.823 -0.782 0.000 0.991 285 V HN 0.935 nan 8.190 nan 0.000 0.434 286 E N 1.524 121.642 120.200 -0.136 0.000 2.372 286 E HA 0.187 4.537 4.350 0.001 0.000 0.201 286 E C -0.137 176.416 176.600 -0.077 0.000 0.938 286 E CA 0.072 56.423 56.400 -0.081 0.000 0.944 286 E CB 0.603 30.265 29.700 -0.063 0.000 0.937 286 E HN 0.376 nan 8.360 nan 0.000 0.495 287 K N 1.015 121.341 120.400 -0.123 0.000 2.292 287 K HA 0.196 4.517 4.320 0.001 0.000 0.257 287 K C 0.582 177.139 176.600 -0.071 0.000 0.940 287 K CA -0.463 55.784 56.287 -0.067 0.000 0.811 287 K CB 2.334 34.808 32.500 -0.044 0.000 1.120 287 K HN -0.059 nan 8.250 nan 0.000 0.428 288 I N 1.816 122.429 120.570 0.072 0.000 2.264 288 I HA -0.282 3.889 4.170 0.001 0.000 0.248 288 I C 0.903 177.172 176.117 0.254 0.000 1.111 288 I CA 1.880 63.335 61.300 0.258 0.000 1.382 288 I CB 0.106 38.236 38.000 0.217 0.000 1.060 288 I HN 0.535 nan 8.210 nan 0.000 0.418 289 D N 0.432 120.910 120.400 0.130 0.000 2.350 289 D HA -0.121 4.520 4.640 0.001 0.000 0.216 289 D C 1.572 177.925 176.300 0.089 0.000 0.968 289 D CA 0.757 54.829 54.000 0.120 0.000 0.894 289 D CB -0.252 40.597 40.800 0.081 0.000 0.909 289 D HN 0.438 nan 8.370 nan 0.000 0.520 290 D N -0.450 119.954 120.400 0.008 0.000 2.249 290 D HA -0.047 4.593 4.640 0.001 0.000 0.205 290 D C 0.429 176.705 176.300 -0.040 0.000 0.962 290 D CA 0.037 53.999 54.000 -0.063 0.000 0.860 290 D CB -0.112 40.583 40.800 -0.174 0.000 0.955 290 D HN 0.131 nan 8.370 nan 0.000 0.505 291 F N 1.771 121.763 119.950 0.069 0.000 2.629 291 F HA -0.000 4.527 4.527 0.001 0.000 0.369 291 F C 1.324 177.194 175.800 0.118 0.000 1.125 291 F CA 0.506 58.566 58.000 0.099 0.000 1.330 291 F CB 0.386 39.532 39.000 0.243 0.000 1.071 291 F HN -0.407 nan 8.300 nan 0.000 0.595 292 K N 1.824 122.418 120.400 0.323 0.000 2.385 292 K HA 0.568 4.889 4.320 0.001 0.000 0.248 292 K C 0.570 177.331 176.600 0.268 0.000 0.955 292 K CA -0.425 55.988 56.287 0.210 0.000 0.816 292 K CB 1.668 34.227 32.500 0.099 0.000 1.250 292 K HN 0.481 nan 8.250 nan 0.000 0.434 293 A N 1.608 124.532 122.820 0.173 0.000 1.948 293 A HA -0.205 4.115 4.320 0.001 0.000 0.220 293 A C 1.398 179.095 177.584 0.188 0.000 1.177 293 A CA 1.827 53.955 52.037 0.151 0.000 0.636 293 A CB -0.406 18.606 19.000 0.020 0.000 0.815 293 A HN 0.756 nan 8.150 nan 0.000 0.449 294 E N 0.437 120.702 120.200 0.109 0.000 2.409 294 E HA -0.145 4.205 4.350 0.001 0.000 0.198 294 E C 0.170 176.781 176.600 0.019 0.000 1.024 294 E CA 0.943 57.382 56.400 0.064 0.000 0.861 294 E CB -0.551 29.168 29.700 0.031 0.000 0.788 294 E HN 0.562 nan 8.360 nan 0.000 0.521 295 D N 0.059 120.444 120.400 -0.025 0.000 2.363 295 D HA 0.060 4.700 4.640 0.001 0.000 0.226 295 D C -0.314 175.649 176.300 -0.562 0.000 1.020 295 D CA 0.417 54.240 54.000 -0.296 0.000 0.892 295 D CB -0.105 40.462 40.800 -0.387 0.000 0.900 295 D HN 0.129 nan 8.370 nan 0.000 0.531 296 F N 0.109 120.063 119.950 0.007 0.000 2.546 296 F HA 0.405 4.932 4.527 0.001 0.000 0.320 296 F C 0.252 176.046 175.800 -0.009 0.000 1.076 296 F CA -1.032 56.959 58.000 -0.015 0.000 0.928 296 F CB 1.924 40.928 39.000 0.006 0.000 1.189 296 F HN -0.428 nan 8.300 nan 0.000 0.465 297 Q N 2.996 122.853 119.800 0.096 0.000 2.269 297 Q HA 0.400 4.740 4.340 0.001 0.000 0.263 297 Q C -1.767 174.118 176.000 -0.192 0.000 0.983 297 Q CA -0.555 55.239 55.803 -0.015 0.000 0.777 297 Q CB 1.607 30.328 28.738 -0.029 0.000 1.273 297 Q HN 0.551 nan 8.270 nan 0.000 0.440 298 I N 3.426 123.790 120.570 -0.342 0.000 2.416 298 I HA 0.203 4.374 4.170 0.001 0.000 0.288 298 I C 0.123 176.066 176.117 -0.289 0.000 1.051 298 I CA 0.385 61.335 61.300 -0.585 0.000 1.375 298 I CB 1.223 38.608 38.000 -1.026 0.000 1.407 298 I HN 0.741 nan 8.210 nan 0.000 0.516 299 E N 4.414 124.479 120.200 -0.224 0.000 2.199 299 E HA 0.497 4.847 4.350 0.001 0.000 0.269 299 E C 0.478 177.055 176.600 -0.038 0.000 0.899 299 E CA -0.430 55.912 56.400 -0.097 0.000 0.772 299 E CB 1.467 31.122 29.700 -0.074 0.000 1.155 299 E HN 0.805 nan 8.360 nan 0.000 0.408 300 G N 3.407 112.211 108.800 0.007 0.000 2.176 300 G HA2 -0.312 3.649 3.960 0.001 0.000 0.252 300 G HA3 -0.312 3.649 3.960 0.001 0.000 0.252 300 G C -0.684 174.281 174.900 0.108 0.000 1.024 300 G CA 0.466 45.590 45.100 0.041 0.000 0.755 300 G HN 0.503 nan 8.290 nan 0.000 0.507 301 Y N 1.102 121.365 120.300 -0.061 0.000 2.504 301 Y HA 0.557 5.108 4.550 0.001 0.000 0.351 301 Y C 0.309 176.194 175.900 -0.025 0.000 0.988 301 Y CA -1.885 56.188 58.100 -0.046 0.000 1.239 301 Y CB 0.682 39.083 38.460 -0.098 0.000 1.128 301 Y HN 0.176 nan 8.280 nan 0.000 0.525 302 N N 8.357 126.928 118.700 -0.215 0.000 2.844 302 N HA 0.334 5.074 4.740 0.001 0.000 0.268 302 N C -3.162 172.117 175.510 -0.384 0.000 1.574 302 N CA -1.975 50.902 53.050 -0.289 0.000 0.838 302 N CB 0.840 39.240 38.487 -0.145 0.000 1.177 302 N HN 0.261 nan 8.380 nan 0.000 0.495 303 P HA 0.156 nan 4.420 nan 0.000 0.279 303 P C -0.277 176.884 177.300 -0.232 0.000 1.252 303 P CA -0.162 62.696 63.100 -0.405 0.000 0.811 303 P CB 1.163 32.520 31.700 -0.572 0.000 1.035 304 H N 0.659 119.659 119.070 -0.115 0.000 2.730 304 H HA 0.126 4.683 4.556 0.001 0.000 0.376 304 H C -1.704 173.587 175.328 -0.061 0.000 1.299 304 H CA -0.625 55.380 56.048 -0.071 0.000 1.447 304 H CB -0.537 29.199 29.762 -0.042 0.000 1.493 304 H HN 0.287 nan 8.280 nan 0.000 0.619 305 P HA -0.098 nan 4.420 nan 0.000 0.266 305 P C 0.071 177.398 177.300 0.045 0.000 1.193 305 P CA 0.437 63.560 63.100 0.039 0.000 0.770 305 P CB 0.276 31.998 31.700 0.036 0.000 0.836 306 T N 2.494 117.066 114.554 0.029 0.000 2.903 306 T HA 0.237 4.588 4.350 0.001 0.000 0.314 306 T C -0.035 174.677 174.700 0.020 0.000 1.078 306 T CA 0.031 62.151 62.100 0.033 0.000 1.114 306 T CB -0.399 68.483 68.868 0.022 0.000 0.987 306 T HN 0.135 nan 8.240 nan 0.000 0.548 307 I N 4.221 124.801 120.570 0.017 0.000 2.439 307 I HA 0.342 4.513 4.170 0.001 0.000 0.285 307 I C 0.166 176.271 176.117 -0.019 0.000 1.021 307 I CA -0.897 60.405 61.300 0.002 0.000 1.091 307 I CB 1.781 39.785 38.000 0.006 0.000 1.242 307 I HN 0.584 nan 8.210 nan 0.000 0.439 308 K N 7.510 127.896 120.400 -0.024 0.000 2.350 308 K HA 0.464 4.784 4.320 0.001 0.000 0.279 308 K C -0.872 175.695 176.600 -0.055 0.000 1.027 308 K CA 0.103 56.366 56.287 -0.040 0.000 0.969 308 K CB 0.653 33.134 32.500 -0.031 0.000 0.954 308 K HN 0.600 nan 8.250 nan 0.000 0.474 309 M N 4.499 124.045 119.600 -0.089 0.000 2.122 309 M HA 0.149 4.630 4.480 0.001 0.000 0.269 309 M C -1.030 175.252 176.300 -0.029 0.000 0.954 309 M CA -0.808 54.398 55.300 -0.156 0.000 0.998 309 M CB 1.908 34.217 32.600 -0.485 0.000 1.755 309 M HN 0.568 nan 8.290 nan 0.000 0.459 310 E N 2.381 122.634 120.200 0.087 0.000 2.568 310 E HA -0.024 4.326 4.350 0.001 0.000 0.262 310 E C -0.317 176.355 176.600 0.120 0.000 0.961 310 E CA 0.310 56.759 56.400 0.081 0.000 0.945 310 E CB 0.522 30.261 29.700 0.066 0.000 0.924 310 E HN 0.513 nan 8.360 nan 0.000 0.467 311 M N 2.564 122.165 119.600 0.001 0.000 2.184 311 M HA 0.237 4.718 4.480 0.001 0.000 0.351 311 M C -0.442 175.778 176.300 -0.133 0.000 1.395 311 M CA -0.210 55.054 55.300 -0.060 0.000 1.117 311 M CB 0.566 33.106 32.600 -0.099 0.000 1.708 311 M HN 0.450 nan 8.290 nan 0.000 0.468 312 A N 4.517 127.165 122.820 -0.287 0.000 2.466 312 A HA 0.601 4.921 4.320 0.001 0.000 0.238 312 A C -0.198 177.266 177.584 -0.200 0.000 1.074 312 A CA -0.002 51.796 52.037 -0.398 0.000 0.774 312 A CB 0.399 18.799 19.000 -1.000 0.000 1.015 312 A HN 1.279 nan 8.150 nan 0.000 0.498 313 V N 0.000 119.845 119.914 -0.114 0.000 2.409 313 V HA 0.000 4.120 4.120 0.001 0.000 0.244 313 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 313 V CB 0.000 31.832 31.823 0.016 0.000 1.184 313 V HN 0.000 nan 8.190 nan 0.000 0.556