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 2cbu_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK XXDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDXXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLED 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.873 176.094 -0.368 0.000 1.182 3 V CA 0.000 62.181 62.300 -0.198 0.000 1.235 3 V CB 0.000 31.750 31.823 -0.122 0.000 1.184 4 K N 2.171 122.271 120.400 -0.501 0.000 2.478 4 K HA 0.540 4.876 4.320 0.027 0.000 0.236 4 K C -0.680 175.674 176.600 -0.410 0.000 1.021 4 K CA -0.510 55.160 56.287 -1.028 0.000 1.010 4 K CB 1.802 33.400 32.500 -1.504 0.000 1.331 4 K HN 0.703 nan 8.250 nan 0.000 0.470 5 K N 2.325 122.699 120.400 -0.043 0.000 2.172 5 K HA 0.320 4.656 4.320 0.027 0.000 0.276 5 K C -0.702 176.098 176.600 0.334 0.000 1.013 5 K CA -0.514 55.891 56.287 0.197 0.000 0.913 5 K CB 0.584 33.166 32.500 0.137 0.000 1.055 5 K HN 0.143 nan 8.250 nan 0.000 0.461 6 F N 3.586 123.621 119.950 0.141 0.000 2.368 6 F HA 0.321 4.865 4.527 0.028 0.000 0.315 6 F C -1.556 174.246 175.800 0.002 0.000 1.145 6 F CA -2.086 55.892 58.000 -0.037 0.000 1.095 6 F CB 0.156 38.879 39.000 -0.460 0.000 1.286 6 F HN 0.467 nan 8.300 nan 0.000 0.530 7 P HA 0.156 nan 4.420 nan 0.000 0.268 7 P C -0.617 176.801 177.300 0.197 0.000 1.208 7 P CA 0.005 63.183 63.100 0.129 0.000 0.777 7 P CB 0.085 31.864 31.700 0.132 0.000 0.875 8 E N 1.170 121.457 120.200 0.144 0.000 2.465 8 E HA 0.333 4.700 4.350 0.027 0.000 0.260 8 E C 1.393 178.086 176.600 0.154 0.000 0.980 8 E CA 0.234 56.719 56.400 0.141 0.000 0.927 8 E CB -1.202 28.556 29.700 0.097 0.000 0.934 8 E HN 0.907 nan 8.360 nan 0.000 0.459 9 G N 1.386 110.285 108.800 0.164 0.000 2.184 9 G HA2 -0.235 3.742 3.960 0.027 0.000 0.264 9 G HA3 -0.235 3.742 3.960 0.027 0.000 0.264 9 G C 0.285 175.266 174.900 0.136 0.000 0.975 9 G CA 0.172 45.355 45.100 0.138 0.000 0.642 9 G HN 1.320 nan 8.290 nan 0.000 0.536 10 F N 0.587 120.539 119.950 0.003 0.000 2.623 10 F HA 0.413 4.956 4.527 0.027 0.000 0.383 10 F C 0.589 176.240 175.800 -0.248 0.000 1.077 10 F CA -0.443 57.477 58.000 -0.135 0.000 1.268 10 F CB 0.425 39.335 39.000 -0.149 0.000 1.053 10 F HN 0.017 nan 8.300 nan 0.000 0.571 11 L N 8.105 128.865 121.223 -0.771 0.000 2.270 11 L HA 0.222 4.578 4.340 0.027 0.000 0.286 11 L C -1.345 175.084 176.870 -0.736 0.000 1.059 11 L CA -0.486 54.043 54.840 -0.519 0.000 0.839 11 L CB -0.299 41.570 42.059 -0.318 0.000 1.221 11 L HN 0.526 nan 8.230 nan 0.000 0.431 12 W N 4.070 125.222 121.300 -0.246 0.000 2.311 12 W HA 0.597 5.272 4.660 0.026 0.000 0.310 12 W C 0.839 177.184 176.519 -0.290 0.000 1.274 12 W CA -0.163 57.076 57.345 -0.177 0.000 1.215 12 W CB 1.313 30.684 29.460 -0.149 0.000 1.227 12 W HN 0.655 nan 8.180 nan 0.000 0.523 13 G N 1.044 109.739 108.800 -0.174 0.000 2.733 13 G HA2 0.739 4.715 3.960 0.027 0.000 0.288 13 G HA3 0.739 4.715 3.960 0.027 0.000 0.288 13 G C -1.316 173.695 174.900 0.185 0.000 1.373 13 G CA -0.935 43.976 45.100 -0.315 0.000 0.895 13 G HN 0.636 nan 8.290 nan 0.000 0.479 14 V N -3.140 116.991 119.914 0.361 0.000 3.001 14 V HA 0.985 5.122 4.120 0.027 0.000 0.314 14 V C -0.071 176.311 176.094 0.479 0.000 1.099 14 V CA -0.830 61.685 62.300 0.359 0.000 0.989 14 V CB 1.336 33.304 31.823 0.241 0.000 1.040 14 V HN 1.786 nan 8.190 nan 0.000 0.434 15 A N 1.780 124.759 122.820 0.264 0.000 2.435 15 A HA 1.035 5.371 4.320 0.027 0.000 0.304 15 A C -0.110 177.363 177.584 -0.185 0.000 1.064 15 A CA -0.004 52.134 52.037 0.168 0.000 0.727 15 A CB 1.933 21.122 19.000 0.316 0.000 1.284 15 A HN 1.913 nan 8.150 nan 0.000 0.415 16 T N -1.925 112.561 114.554 -0.113 0.000 2.778 16 T HA 0.903 5.269 4.350 0.027 0.000 0.293 16 T C -0.437 174.257 174.700 -0.011 0.000 1.144 16 T CA -0.181 61.742 62.100 -0.295 0.000 1.010 16 T CB 1.524 70.327 68.868 -0.107 0.000 1.325 16 T HN 2.212 nan 8.240 nan 0.000 0.515 17 A N 0.406 123.202 122.820 -0.040 0.000 2.475 17 A HA 0.735 5.071 4.320 0.027 0.000 0.301 17 A C 1.155 178.737 177.584 -0.002 0.000 1.059 17 A CA -0.126 51.798 52.037 -0.188 0.000 0.710 17 A CB 1.366 19.864 19.000 -0.836 0.000 1.288 17 A HN 1.470 nan 8.150 nan 0.000 0.408 18 S N 0.916 116.700 115.700 0.140 0.000 2.359 18 S HA -0.296 4.191 4.470 0.027 0.000 0.222 18 S C 1.687 176.420 174.600 0.222 0.000 1.038 18 S CA 2.218 60.595 58.200 0.295 0.000 1.051 18 S CB -0.881 62.572 63.200 0.422 0.000 0.944 18 S HN 1.009 nan 8.310 nan 0.000 0.433 19 Y N 2.555 122.920 120.300 0.108 0.000 2.352 19 Y HA -0.002 4.556 4.550 0.013 0.000 0.292 19 Y C 2.612 178.425 175.900 -0.144 0.000 1.136 19 Y CA 1.518 59.638 58.100 0.033 0.000 1.227 19 Y CB -0.413 38.126 38.460 0.132 0.000 0.991 19 Y HN 0.381 nan 8.280 nan 0.000 0.545 20 Q N -0.514 119.175 119.800 -0.186 0.000 2.245 20 Q HA -0.028 4.328 4.340 0.027 0.000 0.201 20 Q C 1.960 177.896 176.000 -0.106 0.000 0.955 20 Q CA 1.692 57.342 55.803 -0.255 0.000 0.870 20 Q CB 0.102 28.654 28.738 -0.310 0.000 0.945 20 Q HN 0.749 nan 8.270 nan 0.000 0.461 21 I N -3.963 116.572 120.570 -0.058 0.000 4.244 21 I HA 0.147 4.334 4.170 0.027 0.000 0.318 21 I C 1.454 177.635 176.117 0.106 0.000 1.282 21 I CA 0.111 61.422 61.300 0.018 0.000 1.276 21 I CB 0.190 38.154 38.000 -0.061 0.000 1.183 21 I HN -0.116 nan 8.210 nan 0.000 0.431 22 E N 2.408 122.678 120.200 0.116 0.000 2.072 22 E HA 0.150 4.516 4.350 0.027 0.000 0.190 22 E C 1.448 178.104 176.600 0.092 0.000 0.982 22 E CA 0.852 57.383 56.400 0.219 0.000 0.803 22 E CB -0.238 29.606 29.700 0.241 0.000 0.755 22 E HN 0.653 nan 8.360 nan 0.000 0.453 23 G N 0.756 109.516 108.800 -0.067 0.000 2.682 23 G HA2 -0.359 3.618 3.960 0.027 0.000 0.256 23 G HA3 -0.359 3.618 3.960 0.027 0.000 0.256 23 G C 0.152 174.952 174.900 -0.166 0.000 1.333 23 G CA -0.083 44.947 45.100 -0.116 0.000 0.904 23 G HN 0.288 nan 8.290 nan 0.000 0.569 24 S N -0.285 115.314 115.700 -0.169 0.000 3.559 24 S HA -0.164 4.322 4.470 0.027 0.000 0.369 24 S C -0.407 173.973 174.600 -0.366 0.000 0.987 24 S CA 1.373 59.397 58.200 -0.294 0.000 1.187 24 S CB -0.736 62.191 63.200 -0.455 0.000 0.914 24 S HN 0.989 nan 8.310 nan 0.000 0.480 25 P HA -0.019 nan 4.420 nan 0.000 0.223 25 P C 0.817 178.005 177.300 -0.185 0.000 1.151 25 P CA 0.904 63.940 63.100 -0.107 0.000 0.787 25 P CB 0.024 31.778 31.700 0.090 0.000 0.788 26 L N -1.644 119.448 121.223 -0.220 0.000 2.857 26 L HA 0.372 4.728 4.340 0.027 0.000 0.249 26 L C 1.081 177.842 176.870 -0.181 0.000 1.172 26 L CA -0.649 54.068 54.840 -0.205 0.000 0.980 26 L CB -0.147 41.782 42.059 -0.217 0.000 1.299 26 L HN -0.184 nan 8.230 nan 0.000 0.535 27 A N -0.064 122.596 122.820 -0.266 0.000 2.445 27 A HA 0.145 4.482 4.320 0.027 0.000 0.242 27 A C 0.527 178.027 177.584 -0.141 0.000 1.075 27 A CA -0.070 51.824 52.037 -0.237 0.000 0.777 27 A CB 0.007 18.756 19.000 -0.418 0.000 1.013 27 A HN 0.509 nan 8.150 nan 0.000 0.493 28 D N 0.504 120.885 120.400 -0.031 0.000 2.689 28 D HA -0.202 4.455 4.640 0.027 0.000 0.237 28 D C 1.031 177.346 176.300 0.025 0.000 1.148 28 D CA 2.328 56.347 54.000 0.033 0.000 0.656 28 D CB -1.465 39.404 40.800 0.115 0.000 1.050 28 D HN 1.909 nan 8.370 nan 0.000 0.426 29 G N -1.397 107.401 108.800 -0.002 0.000 2.179 29 G HA2 -0.173 3.803 3.960 0.027 0.000 0.260 29 G HA3 -0.173 3.803 3.960 0.027 0.000 0.260 29 G C 0.571 175.475 174.900 0.007 0.000 0.977 29 G CA 0.674 45.778 45.100 0.007 0.000 0.641 29 G HN 1.279 nan 8.290 nan 0.000 0.533 30 A N 0.324 123.137 122.820 -0.011 0.000 2.531 30 A HA 0.592 4.928 4.320 0.027 0.000 0.236 30 A C 1.258 178.827 177.584 -0.025 0.000 1.062 30 A CA 1.199 53.235 52.037 -0.001 0.000 0.760 30 A CB 0.284 19.263 19.000 -0.036 0.000 0.995 30 A HN 1.816 nan 8.150 nan 0.000 0.501 31 G N 0.971 109.770 108.800 -0.001 0.000 2.504 31 G HA2 0.490 4.466 3.960 0.027 0.000 0.288 31 G HA3 0.490 4.466 3.960 0.027 0.000 0.288 31 G C 0.200 175.076 174.900 -0.041 0.000 1.182 31 G CA -0.906 44.179 45.100 -0.024 0.000 0.894 31 G HN 0.763 nan 8.290 nan 0.000 0.521 32 M N 1.038 120.600 119.600 -0.064 0.000 2.249 32 M HA 0.161 4.657 4.480 0.027 0.000 0.340 32 M C 1.004 177.346 176.300 0.070 0.000 1.166 32 M CA 0.061 55.309 55.300 -0.086 0.000 1.115 32 M CB 0.859 33.378 32.600 -0.135 0.000 1.606 32 M HN 0.643 nan 8.290 nan 0.000 0.448 33 S N 2.582 118.360 115.700 0.130 0.000 2.745 33 S HA 0.449 4.935 4.470 0.027 0.000 0.292 33 S C 0.948 175.691 174.600 0.237 0.000 1.133 33 S CA -0.994 57.325 58.200 0.198 0.000 0.998 33 S CB 0.747 64.088 63.200 0.234 0.000 1.087 33 S HN 0.789 nan 8.310 nan 0.000 0.551 34 I N -3.035 117.679 120.570 0.240 0.000 2.614 34 I HA 0.077 4.263 4.170 0.027 0.000 0.258 34 I C 1.564 177.687 176.117 0.012 0.000 1.189 34 I CA 0.764 62.174 61.300 0.183 0.000 1.462 34 I CB -0.372 37.676 38.000 0.080 0.000 1.092 34 I HN 0.618 nan 8.210 nan 0.000 0.442 35 W N 1.003 122.308 121.300 0.008 0.000 2.476 35 W HA -0.047 4.604 4.660 -0.014 0.000 0.281 35 W C 2.670 179.124 176.519 -0.108 0.000 1.230 35 W CA 1.461 58.722 57.345 -0.140 0.000 1.287 35 W CB -0.343 28.796 29.460 -0.535 0.000 1.108 35 W HN 0.277 nan 8.180 nan 0.000 0.567 36 H N -0.014 119.098 119.070 0.070 0.000 2.293 36 H HA -0.197 4.379 4.556 0.032 0.000 0.300 36 H C 2.420 177.875 175.328 0.212 0.000 1.082 36 H CA 3.165 59.363 56.048 0.251 0.000 1.308 36 H CB -0.403 29.458 29.762 0.165 0.000 1.375 36 H HN -0.003 nan 8.280 nan 0.000 0.495 37 T N -2.175 112.421 114.554 0.069 0.000 2.857 37 T HA -0.177 4.189 4.350 0.027 0.000 0.266 37 T C 2.019 176.726 174.700 0.011 0.000 1.048 37 T CA 1.121 63.166 62.100 -0.091 0.000 1.139 37 T CB -0.856 67.803 68.868 -0.348 0.000 0.874 37 T HN 0.301 nan 8.240 nan 0.000 0.455 38 F N 3.304 123.180 119.950 -0.124 0.000 2.102 38 F HA -0.089 4.447 4.527 0.015 0.000 0.298 38 F C 2.743 178.500 175.800 -0.072 0.000 1.105 38 F CA 1.751 59.639 58.000 -0.187 0.000 1.239 38 F CB -0.537 38.156 39.000 -0.512 0.000 0.991 38 F HN 0.344 nan 8.300 nan 0.000 0.474 39 S N -1.557 114.209 115.700 0.110 0.000 2.428 39 S HA -0.179 4.307 4.470 0.027 0.000 0.230 39 S C 1.780 176.278 174.600 -0.170 0.000 1.014 39 S CA 1.079 59.326 58.200 0.078 0.000 0.957 39 S CB -0.947 62.460 63.200 0.344 0.000 0.784 39 S HN 0.539 nan 8.310 nan 0.000 0.499 40 H N 1.285 120.278 119.070 -0.129 0.000 2.547 40 H HA 0.211 4.793 4.556 0.043 0.000 0.266 40 H C -0.170 175.069 175.328 -0.148 0.000 0.988 40 H CA 0.599 56.546 56.048 -0.167 0.000 1.147 40 H CB -0.022 29.568 29.762 -0.288 0.000 1.365 40 H HN 0.382 nan 8.280 nan 0.000 0.589 41 T N 3.720 118.206 114.554 -0.113 0.000 2.733 41 T HA 0.203 4.569 4.350 0.027 0.000 0.294 41 T C -2.320 172.283 174.700 -0.162 0.000 0.956 41 T CA -1.410 60.607 62.100 -0.138 0.000 0.987 41 T CB 1.633 70.388 68.868 -0.189 0.000 0.920 41 T HN 0.072 nan 8.240 nan 0.000 0.470 42 P HA 0.248 nan 4.420 nan 0.000 0.265 42 P C 1.113 178.353 177.300 -0.100 0.000 1.193 42 P CA 0.802 63.852 63.100 -0.083 0.000 0.765 42 P CB 0.395 32.067 31.700 -0.047 0.000 0.823 43 G N 2.758 111.507 108.800 -0.085 0.000 2.234 43 G HA2 -0.259 3.717 3.960 0.027 0.000 0.235 43 G HA3 -0.259 3.717 3.960 0.027 0.000 0.235 43 G C 1.197 176.037 174.900 -0.101 0.000 0.997 43 G CA 0.009 45.066 45.100 -0.071 0.000 0.623 43 G HN 0.476 nan 8.290 nan 0.000 0.514 44 N N -0.115 118.457 118.700 -0.214 0.000 2.376 44 N HA 0.210 4.966 4.740 0.027 0.000 0.177 44 N C 0.550 176.007 175.510 -0.087 0.000 1.024 44 N CA 1.399 54.243 53.050 -0.342 0.000 0.893 44 N CB 0.416 38.250 38.487 -1.089 0.000 0.980 44 N HN 0.438 nan 8.380 nan 0.000 0.439 45 V N 1.009 120.915 119.914 -0.013 0.000 2.588 45 V HA 0.201 4.337 4.120 0.027 0.000 0.304 45 V C 0.183 176.321 176.094 0.074 0.000 1.042 45 V CA -1.312 61.062 62.300 0.125 0.000 0.877 45 V CB 2.570 34.545 31.823 0.253 0.000 0.996 45 V HN -0.044 nan 8.190 nan 0.000 0.425 46 K N 3.797 124.239 120.400 0.070 0.000 2.550 46 K HA -0.050 4.286 4.320 0.027 0.000 0.280 46 K C 0.918 177.543 176.600 0.043 0.000 0.987 46 K CA 0.793 57.106 56.287 0.044 0.000 1.048 46 K CB -0.001 32.517 32.500 0.029 0.000 0.879 46 K HN 0.801 nan 8.250 nan 0.000 0.491 47 N N 2.146 120.868 118.700 0.037 0.000 2.815 47 N HA -0.219 4.538 4.740 0.027 0.000 0.247 47 N C 0.499 176.034 175.510 0.041 0.000 1.030 47 N CA 1.373 54.447 53.050 0.040 0.000 0.881 47 N CB -1.477 37.041 38.487 0.052 0.000 1.134 47 N HN 0.995 nan 8.380 nan 0.000 0.582 48 G N -0.261 108.559 108.800 0.034 0.000 2.160 48 G HA2 -0.302 3.674 3.960 0.027 0.000 0.251 48 G HA3 -0.302 3.674 3.960 0.027 0.000 0.251 48 G C -0.280 174.643 174.900 0.038 0.000 1.008 48 G CA 0.520 45.629 45.100 0.015 0.000 0.724 48 G HN 0.501 nan 8.290 nan 0.000 0.514 49 D N 0.640 121.105 120.400 0.109 0.000 2.382 49 D HA 0.549 5.205 4.640 0.027 0.000 0.240 49 D C 1.132 177.576 176.300 0.240 0.000 1.146 49 D CA 1.286 55.409 54.000 0.205 0.000 0.897 49 D CB 1.252 42.193 40.800 0.236 0.000 1.197 49 D HN 0.595 nan 8.370 nan 0.000 0.432 50 T N -2.921 111.711 114.554 0.131 0.000 2.838 50 T HA 0.588 4.954 4.350 0.027 0.000 0.292 50 T C 0.812 175.227 174.700 -0.475 0.000 1.113 50 T CA -0.875 61.141 62.100 -0.141 0.000 1.008 50 T CB 1.467 70.156 68.868 -0.298 0.000 1.259 50 T HN 0.170 nan 8.240 nan 0.000 0.520 51 G N -0.213 108.162 108.800 -0.708 0.000 3.262 51 G HA2 0.180 4.156 3.960 0.027 0.000 0.228 51 G HA3 0.180 4.156 3.960 0.027 0.000 0.228 51 G C 0.479 175.116 174.900 -0.440 0.000 1.197 51 G CA -0.172 44.307 45.100 -1.035 0.000 0.819 51 G HN 0.730 nan 8.290 nan 0.000 0.531 52 D N 0.212 120.538 120.400 -0.124 0.000 2.123 52 D HA -0.105 4.551 4.640 0.027 0.000 0.196 52 D C 2.401 178.667 176.300 -0.057 0.000 0.992 52 D CA 1.000 55.003 54.000 0.005 0.000 0.833 52 D CB 0.306 41.165 40.800 0.098 0.000 0.954 52 D HN 0.286 nan 8.370 nan 0.000 0.455 53 V N -0.681 119.185 119.914 -0.080 0.000 2.996 53 V HA 0.372 4.509 4.120 0.027 0.000 0.235 53 V C 1.301 177.352 176.094 -0.071 0.000 1.205 53 V CA 0.600 62.858 62.300 -0.071 0.000 1.225 53 V CB -0.151 31.628 31.823 -0.075 0.000 0.995 53 V HN 0.318 nan 8.190 nan 0.000 0.484 54 A N 0.250 123.012 122.820 -0.096 0.000 5.391 54 A HA -0.374 3.963 4.320 0.027 0.000 0.315 54 A C 1.357 178.976 177.584 0.058 0.000 1.874 54 A CA 1.781 53.827 52.037 0.016 0.000 0.714 54 A CB -2.027 16.971 19.000 -0.005 0.000 1.335 54 A HN 0.708 nan 8.150 nan 0.000 0.382 55 C N 0.001 119.393 119.300 0.152 0.000 2.625 55 C HA 0.466 4.943 4.460 0.027 0.000 0.285 55 C C 1.004 176.074 174.990 0.134 0.000 1.279 55 C CA 0.951 60.069 59.018 0.167 0.000 1.698 55 C CB -1.229 26.599 27.740 0.148 0.000 1.821 55 C HN 1.064 nan 8.230 nan 0.000 0.600 56 D N 0.359 120.828 120.400 0.115 0.000 2.811 56 D HA -0.270 4.386 4.640 0.027 0.000 0.231 56 D C 0.687 177.104 176.300 0.194 0.000 1.157 56 D CA 1.039 55.112 54.000 0.122 0.000 0.716 56 D CB -1.513 39.330 40.800 0.072 0.000 1.077 56 D HN 0.750 nan 8.370 nan 0.000 0.428 57 H N -1.483 117.680 119.070 0.154 0.000 2.489 57 H HA -0.108 4.464 4.556 0.028 0.000 0.293 57 H C 1.663 177.219 175.328 0.381 0.000 1.066 57 H CA 1.925 58.111 56.048 0.231 0.000 1.305 57 H CB -0.187 29.714 29.762 0.232 0.000 1.386 57 H HN 0.466 nan 8.280 nan 0.000 0.551 58 Y N 0.465 120.862 120.300 0.162 0.000 2.256 58 Y HA -0.208 4.359 4.550 0.028 0.000 0.288 58 Y C 1.628 177.636 175.900 0.179 0.000 1.155 58 Y CA 1.829 59.908 58.100 -0.034 0.000 1.203 58 Y CB -0.019 38.289 38.460 -0.253 0.000 0.980 58 Y HN 0.352 nan 8.280 nan 0.000 0.530 59 N N -0.658 118.154 118.700 0.186 0.000 2.415 59 N HA 0.052 4.809 4.740 0.027 0.000 0.174 59 N C 0.979 176.475 175.510 -0.024 0.000 1.048 59 N CA 0.551 53.665 53.050 0.107 0.000 0.895 59 N CB 0.053 38.586 38.487 0.078 0.000 1.036 59 N HN 0.356 nan 8.380 nan 0.000 0.449 60 R N 0.935 121.404 120.500 -0.053 0.000 2.427 60 R HA 0.127 4.484 4.340 0.027 0.000 0.262 60 R C 1.596 177.696 176.300 -0.334 0.000 0.943 60 R CA -0.286 55.699 56.100 -0.191 0.000 1.081 60 R CB -0.073 30.188 30.300 -0.064 0.000 1.166 60 R HN 0.357 nan 8.270 nan 0.000 0.534 61 W N 1.551 122.602 121.300 -0.414 0.000 2.321 61 W HA -0.208 4.467 4.660 0.025 0.000 0.306 61 W C 1.214 177.555 176.519 -0.297 0.000 1.217 61 W CA 0.908 57.852 57.345 -0.669 0.000 1.257 61 W CB -0.724 28.307 29.460 -0.715 0.000 1.145 61 W HN 0.019 nan 8.180 nan 0.000 0.509 62 K N 1.316 120.926 120.400 -1.316 0.000 2.026 62 K HA -0.266 4.070 4.320 0.027 0.000 0.208 62 K C 2.346 178.665 176.600 -0.468 0.000 1.048 62 K CA 2.143 57.818 56.287 -1.020 0.000 0.929 62 K CB -0.513 31.193 32.500 -1.323 0.000 0.713 62 K HN 0.200 nan 8.250 nan 0.000 0.439 63 E N 0.474 120.425 120.200 -0.415 0.000 2.070 63 E HA -0.266 4.100 4.350 0.027 0.000 0.197 63 E C 1.340 177.846 176.600 -0.156 0.000 1.004 63 E CA 2.004 58.263 56.400 -0.235 0.000 0.805 63 E CB -0.078 29.506 29.700 -0.193 0.000 0.744 63 E HN 0.321 nan 8.360 nan 0.000 0.451 64 D N 0.464 120.795 120.400 -0.115 0.000 2.117 64 D HA -0.148 4.508 4.640 0.027 0.000 0.197 64 D C 2.121 178.355 176.300 -0.110 0.000 0.987 64 D CA 1.142 55.114 54.000 -0.046 0.000 0.829 64 D CB -0.243 40.642 40.800 0.141 0.000 0.961 64 D HN 0.360 nan 8.370 nan 0.000 0.460 65 I N 0.999 121.502 120.570 -0.112 0.000 2.226 65 I HA -0.223 3.963 4.170 0.027 0.000 0.245 65 I C 2.212 178.260 176.117 -0.115 0.000 1.100 65 I CA 1.018 62.233 61.300 -0.141 0.000 1.374 65 I CB -0.283 37.679 38.000 -0.063 0.000 1.057 65 I HN -0.029 nan 8.210 nan 0.000 0.413 66 E N 1.037 121.168 120.200 -0.115 0.000 2.130 66 E HA -0.239 4.127 4.350 0.027 0.000 0.196 66 E C 2.235 178.789 176.600 -0.077 0.000 0.998 66 E CA 1.398 57.741 56.400 -0.094 0.000 0.806 66 E CB -0.140 29.493 29.700 -0.110 0.000 0.738 66 E HN 0.519 nan 8.360 nan 0.000 0.459 67 I N 0.766 121.284 120.570 -0.086 0.000 2.179 67 I HA -0.286 3.901 4.170 0.027 0.000 0.242 67 I C 2.333 178.410 176.117 -0.066 0.000 1.088 67 I CA 1.058 62.315 61.300 -0.072 0.000 1.357 67 I CB -0.337 37.615 38.000 -0.080 0.000 1.051 67 I HN 0.117 nan 8.210 nan 0.000 0.409 68 I N 0.672 121.185 120.570 -0.094 0.000 2.163 68 I HA -0.333 3.853 4.170 0.027 0.000 0.243 68 I C 2.679 178.773 176.117 -0.038 0.000 1.085 68 I CA 1.706 62.961 61.300 -0.075 0.000 1.347 68 I CB -0.547 37.368 38.000 -0.141 0.000 1.044 68 I HN 0.334 nan 8.210 nan 0.000 0.408 69 E N 1.635 121.810 120.200 -0.043 0.000 2.058 69 E HA -0.316 4.051 4.350 0.027 0.000 0.194 69 E C 2.232 178.819 176.600 -0.021 0.000 0.997 69 E CA 1.693 58.078 56.400 -0.024 0.000 0.801 69 E CB -0.028 29.656 29.700 -0.027 0.000 0.746 69 E HN 0.326 nan 8.360 nan 0.000 0.450 70 K N 0.202 120.588 120.400 -0.023 0.000 2.147 70 K HA -0.080 4.257 4.320 0.027 0.000 0.205 70 K C 2.129 178.728 176.600 -0.001 0.000 1.049 70 K CA 0.902 57.182 56.287 -0.010 0.000 0.936 70 K CB -0.026 32.471 32.500 -0.005 0.000 0.722 70 K HN 0.198 nan 8.250 nan 0.000 0.446 71 L N -0.445 120.774 121.223 -0.006 0.000 2.465 71 L HA 0.038 4.394 4.340 0.027 0.000 0.224 71 L C 1.239 178.083 176.870 -0.045 0.000 1.145 71 L CA 0.692 55.528 54.840 -0.007 0.000 0.834 71 L CB -0.240 41.822 42.059 0.005 0.000 0.944 71 L HN 0.585 nan 8.230 nan 0.000 0.451 72 G N 0.057 108.834 108.800 -0.037 0.000 2.148 72 G HA2 -0.261 3.716 3.960 0.027 0.000 0.254 72 G HA3 -0.261 3.716 3.960 0.027 0.000 0.254 72 G C 0.308 175.177 174.900 -0.052 0.000 0.981 72 G CA 0.148 45.219 45.100 -0.049 0.000 0.670 72 G HN 0.124 nan 8.290 nan 0.000 0.528 73 V N 0.329 120.226 119.914 -0.029 0.000 2.655 73 V HA 0.176 4.312 4.120 0.027 0.000 0.300 73 V C 1.603 177.727 176.094 0.050 0.000 1.044 73 V CA 1.173 63.479 62.300 0.010 0.000 1.095 73 V CB 1.412 33.288 31.823 0.087 0.000 0.952 73 V HN 0.426 nan 8.190 nan 0.000 0.485 74 K N 2.875 123.318 120.400 0.071 0.000 2.352 74 K HA 0.426 4.763 4.320 0.027 0.000 0.194 74 K C 0.375 177.032 176.600 0.096 0.000 1.038 74 K CA 0.634 56.968 56.287 0.079 0.000 1.023 74 K CB 0.689 33.244 32.500 0.092 0.000 0.840 74 K HN 0.751 nan 8.250 nan 0.000 0.519 75 A N 0.734 123.607 122.820 0.089 0.000 2.515 75 A HA 0.499 4.835 4.320 0.027 0.000 0.298 75 A C -2.090 175.709 177.584 0.359 0.000 1.059 75 A CA -0.585 51.557 52.037 0.174 0.000 0.698 75 A CB 1.103 20.063 19.000 -0.067 0.000 1.289 75 A HN 0.151 nan 8.150 nan 0.000 0.404 76 Y N 1.768 122.268 120.300 0.333 0.000 2.326 76 Y HA 0.585 5.151 4.550 0.025 0.000 0.329 76 Y C -0.075 176.089 175.900 0.440 0.000 0.973 76 Y CA -1.001 57.315 58.100 0.361 0.000 1.162 76 Y CB 1.278 39.896 38.460 0.263 0.000 1.147 76 Y HN 0.775 nan 8.280 nan 0.000 0.456 77 R N 7.376 127.963 120.500 0.144 0.000 2.202 77 R HA 0.512 4.869 4.340 0.027 0.000 0.334 77 R C -1.634 174.413 176.300 -0.421 0.000 1.036 77 R CA -0.240 55.715 56.100 -0.240 0.000 0.878 77 R CB 0.173 30.156 30.300 -0.529 0.000 1.067 77 R HN 0.580 nan 8.270 nan 0.000 0.457 78 F N 0.958 120.545 119.950 -0.605 0.000 2.629 78 F HA 0.636 5.178 4.527 0.025 0.000 0.316 78 F C -0.974 174.692 175.800 -0.222 0.000 1.081 78 F CA -1.151 56.538 58.000 -0.519 0.000 0.954 78 F CB 1.387 39.947 39.000 -0.733 0.000 1.337 78 F HN 0.409 nan 8.300 nan 0.000 0.474 79 S N 1.295 117.001 115.700 0.011 0.000 2.607 79 S HA 0.784 5.270 4.470 0.027 0.000 0.303 79 S C -0.960 173.689 174.600 0.080 0.000 1.086 79 S CA -0.756 57.432 58.200 -0.020 0.000 0.995 79 S CB 1.478 64.737 63.200 0.099 0.000 1.084 79 S HN 0.731 nan 8.310 nan 0.000 0.507 80 I N 2.230 122.774 120.570 -0.044 0.000 2.336 80 I HA 0.268 4.454 4.170 0.027 0.000 0.292 80 I C 0.486 176.747 176.117 0.239 0.000 0.991 80 I CA -0.488 60.686 61.300 -0.209 0.000 1.227 80 I CB 1.855 39.663 38.000 -0.321 0.000 1.366 80 I HN 0.769 nan 8.210 nan 0.000 0.466 81 S N 6.701 122.642 115.700 0.402 0.000 2.457 81 S HA -0.045 4.442 4.470 0.027 0.000 0.294 81 S C 0.927 175.821 174.600 0.491 0.000 1.201 81 S CA -0.267 58.228 58.200 0.491 0.000 1.112 81 S CB 0.071 63.583 63.200 0.519 0.000 1.018 81 S HN 0.687 nan 8.310 nan 0.000 0.511 82 W N 7.553 128.965 121.300 0.187 0.000 2.302 82 W HA -0.066 4.610 4.660 0.026 0.000 0.320 82 W C -1.333 175.141 176.519 -0.074 0.000 1.241 82 W CA 1.428 58.634 57.345 -0.231 0.000 1.264 82 W CB -1.745 27.471 29.460 -0.408 0.000 1.154 82 W HN 0.624 nan 8.180 nan 0.000 0.483 83 P HA -0.100 nan 4.420 nan 0.000 0.233 83 P C 1.414 178.827 177.300 0.188 0.000 1.167 83 P CA 1.390 64.578 63.100 0.145 0.000 0.770 83 P CB -0.301 31.441 31.700 0.070 0.000 0.837 84 R N -0.704 119.964 120.500 0.279 0.000 2.148 84 R HA 0.022 4.379 4.340 0.027 0.000 0.223 84 R C 1.919 178.406 176.300 0.312 0.000 1.088 84 R CA 0.835 57.106 56.100 0.286 0.000 0.985 84 R CB -0.258 30.291 30.300 0.416 0.000 0.880 84 R HN 0.212 nan 8.270 nan 0.000 0.451 85 I N 0.066 120.851 120.570 0.360 0.000 2.556 85 I HA 0.001 4.188 4.170 0.027 0.000 0.251 85 I C 0.597 176.867 176.117 0.254 0.000 1.105 85 I CA 0.850 62.356 61.300 0.344 0.000 1.436 85 I CB -0.284 37.974 38.000 0.430 0.000 1.139 85 I HN -0.019 nan 8.210 nan 0.000 0.438 86 L N 1.526 122.908 121.223 0.266 0.000 2.417 86 L HA 0.327 4.683 4.340 0.027 0.000 0.259 86 L C -1.795 175.140 176.870 0.108 0.000 1.023 86 L CA -1.034 53.922 54.840 0.194 0.000 0.901 86 L CB 1.484 43.698 42.059 0.257 0.000 1.227 86 L HN -0.142 nan 8.230 nan 0.000 0.454 87 P HA -0.150 nan 4.420 nan 0.000 0.219 87 P C 0.600 177.874 177.300 -0.044 0.000 1.146 87 P CA 1.183 64.295 63.100 0.019 0.000 0.808 87 P CB 0.329 32.042 31.700 0.021 0.000 0.779 88 E N -1.931 118.231 120.200 -0.065 0.000 2.476 88 E HA 0.217 4.584 4.350 0.027 0.000 0.196 88 E C 1.615 178.073 176.600 -0.237 0.000 1.029 88 E CA 0.547 56.865 56.400 -0.137 0.000 0.896 88 E CB -0.314 29.318 29.700 -0.114 0.000 1.012 88 E HN 0.204 nan 8.360 nan 0.000 0.475 89 G N 1.622 110.292 108.800 -0.217 0.000 2.498 89 G HA2 -0.319 3.657 3.960 0.027 0.000 0.229 89 G HA3 -0.319 3.657 3.960 0.027 0.000 0.229 89 G C 0.741 175.661 174.900 0.032 0.000 1.156 89 G CA 0.720 45.622 45.100 -0.330 0.000 0.680 89 G HN 0.502 nan 8.290 nan 0.000 0.512 90 T N -2.748 111.758 114.554 -0.080 0.000 2.887 90 T HA 0.834 5.200 4.350 0.027 0.000 0.292 90 T C 1.306 176.008 174.700 0.004 0.000 1.087 90 T CA 0.860 62.973 62.100 0.021 0.000 1.009 90 T CB 1.919 70.760 68.868 -0.046 0.000 1.203 90 T HN 2.328 nan 8.240 nan 0.000 0.518 91 G N 1.647 110.468 108.800 0.034 0.000 2.728 91 G HA2 -0.253 3.723 3.960 0.027 0.000 0.269 91 G HA3 -0.253 3.723 3.960 0.027 0.000 0.269 91 G C 0.016 174.935 174.900 0.031 0.000 1.334 91 G CA 0.074 45.185 45.100 0.020 0.000 0.974 91 G HN 1.027 nan 8.290 nan 0.000 0.550 92 R N 0.526 121.039 120.500 0.022 0.000 2.522 92 R HA 0.427 4.784 4.340 0.027 0.000 0.284 92 R C -0.164 176.169 176.300 0.055 0.000 1.032 92 R CA 0.027 56.145 56.100 0.031 0.000 1.049 92 R CB 0.321 30.634 30.300 0.021 0.000 0.956 92 R HN 0.434 nan 8.270 nan 0.000 0.422 93 V N 4.852 124.800 119.914 0.057 0.000 2.427 93 V HA 0.115 4.251 4.120 0.027 0.000 0.286 93 V C -0.053 176.088 176.094 0.079 0.000 1.034 93 V CA -0.776 61.570 62.300 0.076 0.000 0.893 93 V CB 1.401 33.259 31.823 0.057 0.000 0.982 93 V HN 0.748 nan 8.190 nan 0.000 0.452 94 N N 3.351 122.117 118.700 0.109 0.000 2.469 94 N HA 0.148 4.904 4.740 0.027 0.000 0.239 94 N C 0.796 176.385 175.510 0.131 0.000 1.053 94 N CA -0.199 52.918 53.050 0.112 0.000 0.937 94 N CB 1.450 40.012 38.487 0.125 0.000 1.163 94 N HN 0.638 nan 8.380 nan 0.000 0.509 95 Q N 3.437 123.299 119.800 0.102 0.000 2.181 95 Q HA -0.084 4.272 4.340 0.027 0.000 0.205 95 Q C 0.944 177.024 176.000 0.133 0.000 0.980 95 Q CA 1.813 57.679 55.803 0.106 0.000 0.862 95 Q CB 0.135 28.919 28.738 0.075 0.000 0.905 95 Q HN 0.594 nan 8.270 nan 0.000 0.429 96 K N -1.265 119.211 120.400 0.127 0.000 2.211 96 K HA -0.044 4.293 4.320 0.027 0.000 0.203 96 K C 1.873 178.591 176.600 0.197 0.000 1.050 96 K CA 0.929 57.299 56.287 0.137 0.000 0.945 96 K CB -0.266 32.305 32.500 0.117 0.000 0.732 96 K HN 0.383 nan 8.250 nan 0.000 0.451 97 G N 1.335 110.277 108.800 0.237 0.000 2.394 97 G HA2 -0.197 3.779 3.960 0.027 0.000 0.214 97 G HA3 -0.197 3.779 3.960 0.027 0.000 0.214 97 G C 1.463 176.643 174.900 0.465 0.000 1.176 97 G CA 0.354 45.664 45.100 0.349 0.000 0.786 97 G HN 0.073 nan 8.290 nan 0.000 0.533 98 L N 0.633 122.099 121.223 0.404 0.000 2.042 98 L HA -0.102 4.254 4.340 0.027 0.000 0.210 98 L C 2.589 179.707 176.870 0.414 0.000 1.076 98 L CA 1.310 56.443 54.840 0.489 0.000 0.749 98 L CB -0.454 41.756 42.059 0.252 0.000 0.893 98 L HN 0.099 nan 8.230 nan 0.000 0.432 99 D N -0.204 120.337 120.400 0.234 0.000 2.116 99 D HA -0.246 4.410 4.640 0.027 0.000 0.193 99 D C 1.882 178.178 176.300 -0.006 0.000 0.998 99 D CA 1.312 55.380 54.000 0.114 0.000 0.836 99 D CB -0.343 40.504 40.800 0.078 0.000 0.951 99 D HN 0.198 nan 8.370 nan 0.000 0.449 100 F N 0.876 120.718 119.950 -0.180 0.000 2.065 100 F HA -0.297 4.246 4.527 0.027 0.000 0.298 100 F C 2.109 177.549 175.800 -0.601 0.000 1.112 100 F CA 1.497 59.190 58.000 -0.511 0.000 1.212 100 F CB -0.763 37.902 39.000 -0.558 0.000 0.975 100 F HN -0.030 nan 8.300 nan 0.000 0.476 101 Y N 0.264 120.413 120.300 -0.253 0.000 2.314 101 Y HA -0.144 4.421 4.550 0.025 0.000 0.293 101 Y C 2.481 178.116 175.900 -0.442 0.000 1.129 101 Y CA 1.248 59.093 58.100 -0.425 0.000 1.201 101 Y CB -1.275 37.061 38.460 -0.208 0.000 0.999 101 Y HN 0.106 nan 8.280 nan 0.000 0.541 102 N N 0.464 119.143 118.700 -0.035 0.000 2.104 102 N HA -0.172 4.585 4.740 0.027 0.000 0.190 102 N C 1.864 177.276 175.510 -0.163 0.000 1.024 102 N CA 1.313 54.371 53.050 0.013 0.000 0.853 102 N CB -0.294 38.303 38.487 0.184 0.000 1.008 102 N HN 0.388 nan 8.380 nan 0.000 0.424 103 R N 0.405 120.699 120.500 -0.342 0.000 2.081 103 R HA 0.003 4.359 4.340 0.027 0.000 0.235 103 R C 2.327 178.308 176.300 -0.532 0.000 1.131 103 R CA 0.833 56.649 56.100 -0.474 0.000 0.960 103 R CB -0.306 29.517 30.300 -0.794 0.000 0.856 103 R HN 0.265 nan 8.270 nan 0.000 0.436 104 I N 0.565 120.700 120.570 -0.726 0.000 2.179 104 I HA -0.289 3.898 4.170 0.027 0.000 0.242 104 I C 2.262 178.230 176.117 -0.248 0.000 1.088 104 I CA 1.369 62.364 61.300 -0.509 0.000 1.357 104 I CB -0.203 37.369 38.000 -0.713 0.000 1.051 104 I HN 0.108 nan 8.210 nan 0.000 0.409 105 I N 0.588 121.028 120.570 -0.217 0.000 2.163 105 I HA -0.326 3.861 4.170 0.027 0.000 0.243 105 I C 2.079 178.187 176.117 -0.016 0.000 1.085 105 I CA 1.483 62.741 61.300 -0.069 0.000 1.347 105 I CB -0.451 37.500 38.000 -0.082 0.000 1.044 105 I HN 0.232 nan 8.210 nan 0.000 0.408 106 D N 0.216 120.600 120.400 -0.027 0.000 2.117 106 D HA -0.134 4.523 4.640 0.027 0.000 0.197 106 D C 2.247 178.567 176.300 0.034 0.000 0.987 106 D CA 1.537 55.547 54.000 0.017 0.000 0.829 106 D CB -0.372 40.439 40.800 0.018 0.000 0.961 106 D HN 0.281 nan 8.370 nan 0.000 0.460 107 T N 1.253 115.830 114.554 0.038 0.000 2.708 107 T HA -0.085 4.281 4.350 0.027 0.000 0.266 107 T C 2.270 177.006 174.700 0.059 0.000 1.037 107 T CA 0.613 62.760 62.100 0.079 0.000 1.146 107 T CB -0.339 68.640 68.868 0.185 0.000 0.865 107 T HN 0.107 nan 8.240 nan 0.000 0.435 108 L N 0.300 121.556 121.223 0.054 0.000 2.012 108 L HA -0.117 4.239 4.340 0.027 0.000 0.210 108 L C 2.461 179.375 176.870 0.074 0.000 1.073 108 L CA 0.853 55.738 54.840 0.074 0.000 0.748 108 L CB -0.639 41.493 42.059 0.121 0.000 0.891 108 L HN 0.200 nan 8.230 nan 0.000 0.431 109 L N -0.130 121.133 121.223 0.067 0.000 2.017 109 L HA -0.220 4.136 4.340 0.027 0.000 0.208 109 L C 2.531 179.432 176.870 0.053 0.000 1.073 109 L CA 1.709 56.587 54.840 0.063 0.000 0.745 109 L CB -1.070 41.024 42.059 0.059 0.000 0.894 109 L HN 0.274 nan 8.230 nan 0.000 0.432 110 E N -0.543 119.686 120.200 0.047 0.000 2.171 110 E HA -0.234 4.133 4.350 0.027 0.000 0.197 110 E C 1.653 178.273 176.600 0.035 0.000 0.997 110 E CA 1.208 57.631 56.400 0.039 0.000 0.810 110 E CB -0.046 29.676 29.700 0.038 0.000 0.738 110 E HN 0.428 nan 8.360 nan 0.000 0.467 111 K N -0.741 119.681 120.400 0.037 0.000 2.417 111 K HA 0.116 4.453 4.320 0.027 0.000 0.196 111 K C 0.655 177.277 176.600 0.038 0.000 1.023 111 K CA 0.409 56.714 56.287 0.030 0.000 1.122 111 K CB 0.919 33.432 32.500 0.021 0.000 0.850 111 K HN 0.201 nan 8.250 nan 0.000 0.521 112 G N 2.143 110.972 108.800 0.048 0.000 2.176 112 G HA2 -0.264 3.712 3.960 0.027 0.000 0.252 112 G HA3 -0.264 3.712 3.960 0.027 0.000 0.252 112 G C -0.040 174.903 174.900 0.072 0.000 1.024 112 G CA -0.021 45.112 45.100 0.056 0.000 0.755 112 G HN 0.268 nan 8.290 nan 0.000 0.507 113 I N 0.857 121.479 120.570 0.087 0.000 2.377 113 I HA 0.326 4.513 4.170 0.027 0.000 0.293 113 I C 0.541 176.755 176.117 0.162 0.000 0.987 113 I CA -0.656 60.717 61.300 0.122 0.000 1.185 113 I CB 1.833 39.907 38.000 0.123 0.000 1.341 113 I HN -0.007 nan 8.210 nan 0.000 0.455 114 T N 7.858 122.530 114.554 0.197 0.000 2.729 114 T HA 0.246 4.613 4.350 0.027 0.000 0.296 114 T C -2.388 172.507 174.700 0.324 0.000 0.928 114 T CA -1.051 61.188 62.100 0.231 0.000 1.045 114 T CB 0.463 69.493 68.868 0.271 0.000 0.902 114 T HN 0.324 nan 8.240 nan 0.000 0.500 115 P HA 0.356 nan 4.420 nan 0.000 0.281 115 P C -1.008 176.339 177.300 0.078 0.000 1.252 115 P CA -0.534 62.716 63.100 0.250 0.000 0.778 115 P CB 0.422 32.237 31.700 0.191 0.000 0.895 116 F N 2.367 122.194 119.950 -0.206 0.000 2.403 116 F HA 0.253 4.796 4.527 0.027 0.000 0.355 116 F C 0.071 175.466 175.800 -0.676 0.000 1.119 116 F CA -0.753 57.000 58.000 -0.412 0.000 1.007 116 F CB 1.536 40.292 39.000 -0.406 0.000 1.194 116 F HN -0.010 nan 8.300 nan 0.000 0.443 117 V N 3.468 122.942 119.914 -0.733 0.000 2.370 117 V HA 0.309 4.445 4.120 0.027 0.000 0.279 117 V C 0.031 175.867 176.094 -0.430 0.000 1.029 117 V CA -0.603 61.154 62.300 -0.906 0.000 0.870 117 V CB 1.516 32.647 31.823 -1.152 0.000 0.984 117 V HN 0.688 nan 8.190 nan 0.000 0.451 118 T N 6.765 121.120 114.554 -0.332 0.000 2.729 118 T HA 0.392 4.758 4.350 0.027 0.000 0.296 118 T C 1.353 176.075 174.700 0.037 0.000 0.928 118 T CA -0.100 61.959 62.100 -0.068 0.000 1.045 118 T CB 0.881 69.760 68.868 0.017 0.000 0.902 118 T HN 0.422 nan 8.240 nan 0.000 0.500 119 I N 1.689 122.356 120.570 0.162 0.000 2.286 119 I HA -0.016 4.170 4.170 0.027 0.000 0.245 119 I C 0.356 176.774 176.117 0.502 0.000 1.104 119 I CA 1.044 62.461 61.300 0.195 0.000 1.397 119 I CB 0.137 38.184 38.000 0.078 0.000 1.072 119 I HN 0.543 nan 8.210 nan 0.000 0.417 120 Y N 0.194 120.753 120.300 0.432 0.000 2.376 120 Y HA 0.330 4.898 4.550 0.030 0.000 0.326 120 Y C -0.296 175.838 175.900 0.390 0.000 0.970 120 Y CA -0.926 57.505 58.100 0.552 0.000 1.248 120 Y CB 0.523 39.390 38.460 0.679 0.000 1.117 120 Y HN 0.030 nan 8.280 nan 0.000 0.476 121 H N 6.012 124.981 119.070 -0.169 0.000 2.534 121 H HA 0.208 4.778 4.556 0.024 0.000 0.250 121 H C -0.796 174.318 175.328 -0.357 0.000 1.256 121 H CA -0.092 55.759 56.048 -0.328 0.000 1.000 121 H CB 0.050 29.687 29.762 -0.208 0.000 1.801 121 H HN 0.845 nan 8.280 nan 0.000 0.569 122 W N -0.300 120.463 121.300 -0.895 0.000 0.880 122 W HA -0.208 4.458 4.660 0.010 0.000 0.231 122 W C -0.245 176.289 176.519 0.024 0.000 0.964 122 W CA 0.624 57.674 57.345 -0.493 0.000 0.361 122 W CB -1.982 27.257 29.460 -0.368 0.000 1.967 122 W HN 0.556 nan 8.180 nan 0.000 1.083 123 D N 1.546 122.113 120.400 0.278 0.000 2.896 123 D HA 0.384 5.040 4.640 0.027 0.000 0.240 123 D C 0.378 176.972 176.300 0.490 0.000 1.193 123 D CA -0.286 53.984 54.000 0.449 0.000 0.983 123 D CB -0.489 40.566 40.800 0.424 0.000 1.074 123 D HN 0.099 nan 8.370 nan 0.000 0.496 124 L N 0.999 122.583 121.223 0.602 0.000 2.525 124 L HA 0.188 4.544 4.340 0.027 0.000 0.278 124 L C -2.314 174.576 176.870 0.033 0.000 1.218 124 L CA -1.059 54.016 54.840 0.391 0.000 0.878 124 L CB 0.165 42.407 42.059 0.305 0.000 1.127 124 L HN -0.008 nan 8.230 nan 0.000 0.492 125 P HA -0.073 nan 4.420 nan 0.000 0.264 125 P C 0.085 177.277 177.300 -0.180 0.000 1.193 125 P CA 0.300 63.222 63.100 -0.296 0.000 0.763 125 P CB 0.227 31.542 31.700 -0.642 0.000 0.810 126 F N 4.991 124.843 119.950 -0.163 0.000 2.161 126 F HA -0.230 4.313 4.527 0.027 0.000 0.300 126 F C 2.090 177.780 175.800 -0.182 0.000 1.089 126 F CA 1.962 59.886 58.000 -0.127 0.000 1.282 126 F CB -0.690 38.274 39.000 -0.059 0.000 1.010 126 F HN 0.358 nan 8.300 nan 0.000 0.485 127 A N 0.364 123.056 122.820 -0.214 0.000 1.940 127 A HA -0.177 4.160 4.320 0.027 0.000 0.219 127 A C 2.283 179.575 177.584 -0.486 0.000 1.176 127 A CA 1.958 53.799 52.037 -0.326 0.000 0.631 127 A CB -1.093 17.757 19.000 -0.250 0.000 0.814 127 A HN 0.501 nan 8.150 nan 0.000 0.446 128 L N -1.544 119.341 121.223 -0.564 0.000 2.270 128 L HA -0.112 4.244 4.340 0.027 0.000 0.210 128 L C 2.702 179.302 176.870 -0.450 0.000 1.104 128 L CA 1.165 55.596 54.840 -0.683 0.000 0.804 128 L CB -0.395 41.179 42.059 -0.807 0.000 0.937 128 L HN 0.414 nan 8.230 nan 0.000 0.450 129 Q N 0.998 120.542 119.800 -0.426 0.000 2.124 129 Q HA -0.166 4.190 4.340 0.027 0.000 0.202 129 Q C 2.141 177.920 176.000 -0.368 0.000 0.977 129 Q CA 1.652 57.250 55.803 -0.341 0.000 0.850 129 Q CB -0.340 28.198 28.738 -0.334 0.000 0.901 129 Q HN 0.463 nan 8.270 nan 0.000 0.429 130 L N 0.058 120.964 121.223 -0.528 0.000 2.187 130 L HA -0.157 4.200 4.340 0.027 0.000 0.213 130 L C 1.473 178.210 176.870 -0.221 0.000 1.100 130 L CA 1.066 55.670 54.840 -0.392 0.000 0.765 130 L CB -0.353 41.455 42.059 -0.418 0.000 0.904 130 L HN 0.081 nan 8.230 nan 0.000 0.437 131 K N 0.135 120.410 120.400 -0.209 0.000 2.446 131 K HA 0.239 4.576 4.320 0.027 0.000 0.203 131 K C 1.163 177.810 176.600 0.079 0.000 1.027 131 K CA 0.716 56.967 56.287 -0.059 0.000 1.166 131 K CB 0.669 33.109 32.500 -0.100 0.000 0.869 131 K HN 0.342 nan 8.250 nan 0.000 0.504 132 G N 0.623 109.424 108.800 0.001 0.000 2.194 132 G HA2 -0.299 3.677 3.960 0.027 0.000 0.236 132 G HA3 -0.299 3.677 3.960 0.027 0.000 0.236 132 G C 0.753 175.679 174.900 0.042 0.000 0.987 132 G CA 0.358 45.478 45.100 0.033 0.000 0.635 132 G HN 0.607 nan 8.290 nan 0.000 0.520 133 G N -0.227 108.593 108.800 0.033 0.000 2.672 133 G HA2 -0.373 3.603 3.960 0.027 0.000 0.324 133 G HA3 -0.373 3.603 3.960 0.027 0.000 0.324 133 G C 0.976 175.772 174.900 -0.174 0.000 1.286 133 G CA 1.319 46.362 45.100 -0.094 0.000 1.004 133 G HN 1.107 nan 8.290 nan 0.000 0.548 134 W N 1.290 122.618 121.300 0.046 0.000 2.611 134 W HA 0.334 5.009 4.660 0.024 0.000 0.251 134 W C 2.915 179.346 176.519 -0.146 0.000 1.265 134 W CA 1.142 58.433 57.345 -0.090 0.000 1.295 134 W CB -0.239 29.117 29.460 -0.174 0.000 1.129 134 W HN 0.700 nan 8.180 nan 0.000 0.630 135 A N -0.039 122.809 122.820 0.047 0.000 2.066 135 A HA -0.102 4.235 4.320 0.027 0.000 0.218 135 A C 1.117 178.699 177.584 -0.003 0.000 1.157 135 A CA 0.717 52.759 52.037 0.008 0.000 0.670 135 A CB -0.466 18.549 19.000 0.025 0.000 0.804 135 A HN 0.113 nan 8.150 nan 0.000 0.453 136 N N 0.055 118.726 118.700 -0.049 0.000 2.419 136 N HA 0.178 4.935 4.740 0.027 0.000 0.264 136 N C 0.768 176.138 175.510 -0.233 0.000 1.031 136 N CA -0.292 52.686 53.050 -0.120 0.000 0.951 136 N CB 0.691 39.114 38.487 -0.108 0.000 1.101 136 N HN 0.259 nan 8.380 nan 0.000 0.488 137 R N 1.750 122.157 120.500 -0.155 0.000 2.170 137 R HA -0.100 4.256 4.340 0.027 0.000 0.242 137 R C 0.826 176.937 176.300 -0.314 0.000 1.145 137 R CA 1.079 57.089 56.100 -0.151 0.000 0.984 137 R CB 0.181 30.444 30.300 -0.061 0.000 0.869 137 R HN 0.648 nan 8.270 nan 0.000 0.455 138 E N 0.655 120.556 120.200 -0.499 0.000 2.331 138 E HA -0.210 4.156 4.350 0.027 0.000 0.199 138 E C 1.820 177.547 176.600 -1.455 0.000 1.008 138 E CA 0.719 56.634 56.400 -0.808 0.000 0.843 138 E CB -0.195 29.058 29.700 -0.745 0.000 0.761 138 E HN 0.437 nan 8.360 nan 0.000 0.507 139 I N 0.708 120.464 120.570 -1.357 0.000 2.454 139 I HA -0.236 3.951 4.170 0.027 0.000 0.254 139 I C 2.165 178.120 176.117 -0.271 0.000 1.156 139 I CA 0.849 61.584 61.300 -0.941 0.000 1.433 139 I CB 0.017 37.656 38.000 -0.601 0.000 1.082 139 I HN -0.018 nan 8.210 nan 0.000 0.432 140 A N 0.394 123.091 122.820 -0.206 0.000 1.908 140 A HA -0.255 4.082 4.320 0.027 0.000 0.218 140 A C 1.974 179.581 177.584 0.039 0.000 1.181 140 A CA 2.171 54.209 52.037 0.003 0.000 0.627 140 A CB -0.683 18.304 19.000 -0.021 0.000 0.818 140 A HN 0.477 nan 8.150 nan 0.000 0.445 141 D N -0.913 119.435 120.400 -0.088 0.000 2.097 141 D HA -0.160 4.496 4.640 0.027 0.000 0.197 141 D C 1.837 178.258 176.300 0.202 0.000 0.984 141 D CA 1.166 55.176 54.000 0.017 0.000 0.826 141 D CB -0.373 40.414 40.800 -0.022 0.000 0.973 141 D HN 0.698 nan 8.370 nan 0.000 0.460 142 W N 0.734 122.127 121.300 0.156 0.000 2.358 142 W HA -0.093 4.582 4.660 0.026 0.000 0.303 142 W C 2.269 178.999 176.519 0.352 0.000 1.208 142 W CA -0.142 57.349 57.345 0.244 0.000 1.274 142 W CB -1.600 28.002 29.460 0.237 0.000 1.138 142 W HN -0.046 nan 8.180 nan 0.000 0.515 143 F N 1.289 121.469 119.950 0.383 0.000 2.186 143 F HA -0.022 4.521 4.527 0.027 0.000 0.299 143 F C 2.374 178.172 175.800 -0.004 0.000 1.090 143 F CA 1.916 60.000 58.000 0.141 0.000 1.307 143 F CB -0.761 38.344 39.000 0.174 0.000 1.019 143 F HN -0.156 nan 8.300 nan 0.000 0.489 144 A N -0.052 122.811 122.820 0.071 0.000 1.908 144 A HA -0.269 4.067 4.320 0.027 0.000 0.218 144 A C 2.247 179.736 177.584 -0.158 0.000 1.181 144 A CA 1.927 53.919 52.037 -0.075 0.000 0.627 144 A CB -1.034 17.982 19.000 0.027 0.000 0.818 144 A HN 0.576 nan 8.150 nan 0.000 0.445 145 E N -1.703 118.482 120.200 -0.026 0.000 2.072 145 E HA -0.236 4.130 4.350 0.027 0.000 0.191 145 E C 1.897 178.438 176.600 -0.098 0.000 0.985 145 E CA 1.386 57.776 56.400 -0.016 0.000 0.801 145 E CB -0.388 29.378 29.700 0.109 0.000 0.750 145 E HN 0.665 nan 8.360 nan 0.000 0.452 146 Y N 1.556 121.671 120.300 -0.307 0.000 2.114 146 Y HA -0.178 4.388 4.550 0.027 0.000 0.284 146 Y C 2.399 177.866 175.900 -0.722 0.000 1.143 146 Y CA 1.940 59.714 58.100 -0.543 0.000 1.135 146 Y CB -0.776 37.044 38.460 -1.065 0.000 0.980 146 Y HN -0.001 nan 8.280 nan 0.000 0.499 147 S N 0.623 115.610 115.700 -1.189 0.000 2.370 147 S HA -0.231 4.256 4.470 0.027 0.000 0.226 147 S C 2.137 175.824 174.600 -1.521 0.000 1.033 147 S CA 1.484 58.730 58.200 -1.589 0.000 1.011 147 S CB -0.436 61.934 63.200 -1.384 0.000 0.852 147 S HN 0.470 nan 8.310 nan 0.000 0.457 148 R N 0.717 120.744 120.500 -0.787 0.000 2.091 148 R HA -0.101 4.255 4.340 0.027 0.000 0.238 148 R C 2.123 178.198 176.300 -0.374 0.000 1.136 148 R CA 1.449 57.298 56.100 -0.418 0.000 0.959 148 R CB -0.488 29.701 30.300 -0.186 0.000 0.856 148 R HN 0.276 nan 8.270 nan 0.000 0.437 149 V N 1.539 121.239 119.914 -0.357 0.000 2.287 149 V HA -0.287 3.849 4.120 0.027 0.000 0.248 149 V C 2.404 178.282 176.094 -0.360 0.000 1.053 149 V CA 1.817 63.958 62.300 -0.265 0.000 1.027 149 V CB -0.424 31.315 31.823 -0.140 0.000 0.646 149 V HN 0.354 nan 8.190 nan 0.000 0.447 150 L N -1.302 119.614 121.223 -0.513 0.000 2.017 150 L HA -0.169 4.187 4.340 0.027 0.000 0.208 150 L C 2.532 179.292 176.870 -0.183 0.000 1.073 150 L CA 1.616 56.244 54.840 -0.353 0.000 0.745 150 L CB -0.753 41.093 42.059 -0.354 0.000 0.894 150 L HN 0.262 nan 8.230 nan 0.000 0.432 151 F N 0.636 120.355 119.950 -0.384 0.000 2.134 151 F HA -0.168 4.376 4.527 0.027 0.000 0.299 151 F C 2.558 178.254 175.800 -0.174 0.000 1.097 151 F CA 0.964 58.743 58.000 -0.369 0.000 1.264 151 F CB -0.978 37.765 39.000 -0.429 0.000 1.001 151 F HN 0.115 nan 8.300 nan 0.000 0.479 152 E N -0.184 120.001 120.200 -0.025 0.000 2.106 152 E HA -0.148 4.219 4.350 0.027 0.000 0.192 152 E C 1.927 178.482 176.600 -0.075 0.000 0.984 152 E CA 0.987 57.358 56.400 -0.049 0.000 0.806 152 E CB -0.190 29.464 29.700 -0.076 0.000 0.750 152 E HN 0.394 nan 8.360 nan 0.000 0.458 153 N N -0.516 118.058 118.700 -0.209 0.000 2.333 153 N HA -0.023 4.733 4.740 0.027 0.000 0.178 153 N C 0.823 176.240 175.510 -0.156 0.000 1.018 153 N CA 0.885 53.732 53.050 -0.339 0.000 0.882 153 N CB 0.262 38.298 38.487 -0.752 0.000 0.984 153 N HN 0.125 nan 8.380 nan 0.000 0.434 154 F N -0.632 119.462 119.950 0.240 0.000 2.746 154 F HA 0.370 4.913 4.527 0.027 0.000 0.313 154 F C 2.179 178.214 175.800 0.391 0.000 1.095 154 F CA -0.547 57.638 58.000 0.310 0.000 1.224 154 F CB -0.571 38.664 39.000 0.392 0.000 1.060 154 F HN -0.122 nan 8.300 nan 0.000 0.584 155 G N 0.588 109.716 108.800 0.546 0.000 2.598 155 G HA2 -0.184 3.792 3.960 0.027 0.000 0.215 155 G HA3 -0.184 3.792 3.960 0.027 0.000 0.215 155 G C 1.331 176.394 174.900 0.271 0.000 1.131 155 G CA 1.007 46.399 45.100 0.486 0.000 0.785 155 G HN 0.408 nan 8.290 nan 0.000 0.539 156 D N 0.347 120.875 120.400 0.213 0.000 2.269 156 D HA -0.043 4.614 4.640 0.027 0.000 0.208 156 D C 2.140 178.526 176.300 0.144 0.000 0.963 156 D CA 0.555 54.637 54.000 0.138 0.000 0.864 156 D CB -0.095 40.770 40.800 0.109 0.000 0.936 156 D HN 0.360 nan 8.370 nan 0.000 0.505 157 R N -0.260 120.354 120.500 0.190 0.000 2.243 157 R HA 0.248 4.604 4.340 0.027 0.000 0.193 157 R C 0.266 176.635 176.300 0.115 0.000 0.933 157 R CA -0.065 56.120 56.100 0.142 0.000 1.105 157 R CB 0.958 31.341 30.300 0.139 0.000 1.169 157 R HN -0.067 nan 8.270 nan 0.000 0.599 158 V N 2.945 122.944 119.914 0.142 0.000 2.461 158 V HA 0.137 4.274 4.120 0.027 0.000 0.275 158 V C 0.506 176.661 176.094 0.101 0.000 1.047 158 V CA 0.167 62.437 62.300 -0.051 0.000 0.955 158 V CB 1.551 33.129 31.823 -0.408 0.000 0.988 158 V HN 0.186 nan 8.190 nan 0.000 0.471 159 K N 2.722 123.099 120.400 -0.038 0.000 2.438 159 K HA 0.315 4.651 4.320 0.027 0.000 0.206 159 K C -0.155 176.456 176.600 0.018 0.000 1.081 159 K CA -0.025 56.334 56.287 0.121 0.000 1.053 159 K CB 0.549 33.091 32.500 0.071 0.000 0.908 159 K HN 0.527 nan 8.250 nan 0.000 0.556 160 N N 0.342 118.809 118.700 -0.388 0.000 2.504 160 N HA 0.210 4.966 4.740 0.027 0.000 0.280 160 N C -1.354 173.744 175.510 -0.687 0.000 1.052 160 N CA -0.303 52.356 53.050 -0.652 0.000 0.887 160 N CB 1.102 38.617 38.487 -1.620 0.000 1.323 160 N HN -0.076 nan 8.380 nan 0.000 0.509 161 W N 2.061 123.208 121.300 -0.255 0.000 2.761 161 W HA 0.631 5.307 4.660 0.027 0.000 0.340 161 W C -0.085 176.362 176.519 -0.119 0.000 1.072 161 W CA -0.545 56.675 57.345 -0.208 0.000 1.215 161 W CB 1.432 30.713 29.460 -0.299 0.000 1.420 161 W HN 0.192 nan 8.180 nan 0.000 0.519 162 I N 2.031 122.686 120.570 0.142 0.000 2.447 162 I HA 0.182 4.368 4.170 0.027 0.000 0.287 162 I C 1.200 177.376 176.117 0.098 0.000 1.023 162 I CA -0.450 60.877 61.300 0.045 0.000 1.083 162 I CB 2.263 40.279 38.000 0.026 0.000 1.245 162 I HN 0.643 nan 8.210 nan 0.000 0.434 163 T N 4.427 119.038 114.554 0.095 0.000 2.668 163 T HA 0.121 4.488 4.350 0.027 0.000 0.262 163 T C 0.577 175.458 174.700 0.302 0.000 1.045 163 T CA 0.823 63.095 62.100 0.286 0.000 1.152 163 T CB -0.050 69.047 68.868 0.382 0.000 0.864 163 T HN 0.336 nan 8.240 nan 0.000 0.419 164 L N 1.489 122.751 121.223 0.065 0.000 2.386 164 L HA 0.552 4.908 4.340 0.027 0.000 0.271 164 L C -0.857 175.929 176.870 -0.140 0.000 0.993 164 L CA -1.095 53.745 54.840 0.001 0.000 0.819 164 L CB 1.867 43.803 42.059 -0.205 0.000 1.294 164 L HN 0.122 nan 8.230 nan 0.000 0.414 165 N N 2.209 120.850 118.700 -0.099 0.000 2.414 165 N HA 0.146 4.902 4.740 0.027 0.000 0.256 165 N C -0.610 174.862 175.510 -0.063 0.000 1.029 165 N CA -0.070 52.822 53.050 -0.264 0.000 0.948 165 N CB 0.494 38.517 38.487 -0.772 0.000 1.102 165 N HN 0.586 nan 8.380 nan 0.000 0.496 166 E N 1.913 122.039 120.200 -0.123 0.000 2.240 166 E HA -0.168 4.199 4.350 0.027 0.000 0.194 166 E C -1.771 174.798 176.600 -0.052 0.000 1.385 166 E CA 0.116 56.528 56.400 0.020 0.000 0.686 166 E CB -0.621 29.210 29.700 0.219 0.000 1.125 166 E HN 0.680 nan 8.360 nan 0.000 0.359 167 P HA -0.205 nan 4.420 nan 0.000 0.220 167 P C 1.304 178.503 177.300 -0.168 0.000 1.148 167 P CA 1.091 63.938 63.100 -0.421 0.000 0.803 167 P CB -0.082 31.141 31.700 -0.794 0.000 0.782 168 W N 1.152 122.385 121.300 -0.112 0.000 2.338 168 W HA -0.197 4.475 4.660 0.021 0.000 0.304 168 W C 2.029 178.395 176.519 -0.255 0.000 1.212 168 W CA 1.465 58.788 57.345 -0.036 0.000 1.264 168 W CB -0.815 28.628 29.460 -0.028 0.000 1.142 168 W HN -0.297 nan 8.180 nan 0.000 0.512 169 V N 0.002 119.900 119.914 -0.028 0.000 2.307 169 V HA -0.319 3.817 4.120 0.027 0.000 0.245 169 V C 2.136 177.845 176.094 -0.642 0.000 1.045 169 V CA 1.817 63.918 62.300 -0.332 0.000 1.024 169 V CB -1.357 30.356 31.823 -0.182 0.000 0.651 169 V HN 0.127 nan 8.190 nan 0.000 0.449 170 V N 0.457 119.989 119.914 -0.636 0.000 2.252 170 V HA -0.333 3.803 4.120 0.027 0.000 0.249 170 V C 2.684 178.554 176.094 -0.374 0.000 1.056 170 V CA 2.445 64.392 62.300 -0.588 0.000 1.022 170 V CB -1.229 30.286 31.823 -0.513 0.000 0.641 170 V HN 0.573 nan 8.190 nan 0.000 0.445 171 A N -0.126 122.430 122.820 -0.440 0.000 1.841 171 A HA -0.100 4.237 4.320 0.027 0.000 0.214 171 A C 2.107 179.382 177.584 -0.514 0.000 1.195 171 A CA 1.823 53.607 52.037 -0.422 0.000 0.611 171 A CB -0.450 18.261 19.000 -0.481 0.000 0.835 171 A HN 0.396 nan 8.150 nan 0.000 0.443 172 I N -0.139 119.873 120.570 -0.929 0.000 2.277 172 I HA -0.090 4.096 4.170 0.027 0.000 0.243 172 I C 2.469 177.898 176.117 -1.147 0.000 1.094 172 I CA 1.002 61.589 61.300 -1.188 0.000 1.393 172 I CB -1.354 35.516 38.000 -1.884 0.000 1.078 172 I HN 0.117 nan 8.210 nan 0.000 0.417 173 V N 1.259 120.547 119.914 -1.044 0.000 2.453 173 V HA -0.072 4.065 4.120 0.027 0.000 0.247 173 V C 2.573 178.365 176.094 -0.504 0.000 1.048 173 V CA 1.810 63.677 62.300 -0.723 0.000 1.049 173 V CB -1.313 30.094 31.823 -0.693 0.000 0.672 173 V HN 0.490 nan 8.190 nan 0.000 0.457 174 G N -1.210 107.294 108.800 -0.494 0.000 2.464 174 G HA2 -0.132 3.844 3.960 0.027 0.000 0.217 174 G HA3 -0.132 3.844 3.960 0.027 0.000 0.217 174 G C 1.153 175.704 174.900 -0.581 0.000 1.138 174 G CA 0.609 45.395 45.100 -0.524 0.000 0.793 174 G HN 0.667 nan 8.290 nan 0.000 0.539 175 H N -2.170 116.707 119.070 -0.322 0.000 3.360 175 H HA 0.349 4.924 4.556 0.032 0.000 0.262 175 H C 1.486 176.687 175.328 -0.212 0.000 1.149 175 H CA -0.240 55.672 56.048 -0.226 0.000 1.181 175 H CB 0.851 30.491 29.762 -0.204 0.000 1.564 175 H HN 0.243 nan 8.280 nan 0.000 0.565 176 L N -1.001 120.112 121.223 -0.183 0.000 2.519 176 L HA 0.140 4.497 4.340 0.027 0.000 0.194 176 L C 1.048 177.940 176.870 0.036 0.000 1.072 176 L CA 1.037 55.798 54.840 -0.131 0.000 0.845 176 L CB -0.275 41.630 42.059 -0.257 0.000 1.138 176 L HN 0.028 nan 8.230 nan 0.000 0.487 177 Y N 1.059 121.276 120.300 -0.139 0.000 2.395 177 Y HA 0.346 4.909 4.550 0.022 0.000 0.293 177 Y C 2.048 177.904 175.900 -0.074 0.000 1.123 177 Y CA 0.158 58.200 58.100 -0.096 0.000 1.227 177 Y CB -1.096 37.294 38.460 -0.118 0.000 1.012 177 Y HN 0.335 nan 8.280 nan 0.000 0.552 178 G N -0.459 108.356 108.800 0.026 0.000 2.168 178 G HA2 -0.285 3.692 3.960 0.027 0.000 0.257 178 G HA3 -0.285 3.692 3.960 0.027 0.000 0.257 178 G C 1.019 175.972 174.900 0.088 0.000 0.997 178 G CA 0.591 45.695 45.100 0.007 0.000 0.708 178 G HN 0.301 nan 8.290 nan 0.000 0.520 179 V N -0.580 119.377 119.914 0.071 0.000 2.878 179 V HA 0.165 4.301 4.120 0.027 0.000 0.250 179 V C 1.311 177.588 176.094 0.306 0.000 1.075 179 V CA 1.447 63.865 62.300 0.196 0.000 1.096 179 V CB -0.183 31.713 31.823 0.123 0.000 0.724 179 V HN 0.653 nan 8.190 nan 0.000 0.467 180 H N -1.141 117.809 119.070 -0.200 0.000 2.651 180 H HA 0.658 5.222 4.556 0.013 0.000 0.353 180 H C 0.332 174.785 175.328 -1.458 0.000 1.178 180 H CA -0.643 55.061 56.048 -0.573 0.000 1.224 180 H CB 1.493 31.078 29.762 -0.296 0.000 1.702 180 H HN 0.330 nan 8.280 nan 0.000 0.550 181 A N 2.306 123.847 122.820 -2.132 0.000 2.561 181 A HA 0.005 4.342 4.320 0.027 0.000 0.234 181 A C -1.608 175.465 177.584 -0.851 0.000 1.055 181 A CA -0.777 50.236 52.037 -1.707 0.000 0.756 181 A CB -0.164 17.849 19.000 -1.646 0.000 0.986 181 A HN 0.610 nan 8.150 nan 0.000 0.505 182 P HA 0.132 nan 4.420 nan 0.000 0.257 182 P C 0.689 177.797 177.300 -0.320 0.000 1.281 182 P CA 0.921 63.762 63.100 -0.433 0.000 0.826 182 P CB 0.020 31.572 31.700 -0.248 0.000 1.237 183 G N 0.260 108.784 108.800 -0.460 0.000 2.248 183 G HA2 -0.240 3.737 3.960 0.027 0.000 0.263 183 G HA3 -0.240 3.737 3.960 0.027 0.000 0.263 183 G C -0.096 174.780 174.900 -0.040 0.000 1.082 183 G CA -0.184 44.855 45.100 -0.102 0.000 0.863 183 G HN 0.255 nan 8.290 nan 0.000 0.495 184 M N -1.130 118.386 119.600 -0.139 0.000 2.528 184 M HA 0.647 5.143 4.480 0.027 0.000 0.318 184 M C 0.771 177.055 176.300 -0.027 0.000 1.195 184 M CA -0.622 54.646 55.300 -0.053 0.000 1.000 184 M CB 1.780 34.361 32.600 -0.032 0.000 1.615 184 M HN 0.087 nan 8.290 nan 0.000 0.469 185 R N 1.176 121.680 120.500 0.008 0.000 2.585 185 R HA 0.264 4.620 4.340 0.027 0.000 0.278 185 R C -1.517 174.795 176.300 0.020 0.000 1.663 185 R CA -0.276 55.836 56.100 0.019 0.000 1.592 185 R CB 0.506 30.826 30.300 0.035 0.000 1.200 185 R HN 0.484 nan 8.270 nan 0.000 0.611 186 D N 2.269 122.678 120.400 0.015 0.000 2.763 186 D HA 0.087 4.744 4.640 0.027 0.000 0.235 186 D C 0.393 176.690 176.300 -0.005 0.000 1.334 186 D CA -0.444 53.572 54.000 0.028 0.000 0.950 186 D CB 1.559 42.389 40.800 0.049 0.000 1.433 186 D HN 0.318 nan 8.370 nan 0.000 0.580 187 I N 3.688 124.219 120.570 -0.065 0.000 2.394 187 I HA -0.239 3.947 4.170 0.027 0.000 0.251 187 I C 1.068 177.057 176.117 -0.214 0.000 1.136 187 I CA 1.054 62.203 61.300 -0.252 0.000 1.425 187 I CB 0.157 37.801 38.000 -0.594 0.000 1.079 187 I HN 0.424 nan 8.210 nan 0.000 0.425 188 Y N -0.271 119.938 120.300 -0.152 0.000 2.200 188 Y HA -0.180 4.385 4.550 0.026 0.000 0.290 188 Y C 2.440 178.343 175.900 0.005 0.000 1.137 188 Y CA 1.422 59.519 58.100 -0.004 0.000 1.163 188 Y CB -0.856 37.614 38.460 0.016 0.000 0.988 188 Y HN -0.050 nan 8.280 nan 0.000 0.518 189 V N -0.179 119.814 119.914 0.131 0.000 2.295 189 V HA -0.335 3.802 4.120 0.027 0.000 0.246 189 V C 2.522 178.563 176.094 -0.088 0.000 1.049 189 V CA 1.754 64.074 62.300 0.034 0.000 1.024 189 V CB -1.397 30.455 31.823 0.048 0.000 0.648 189 V HN 0.456 nan 8.190 nan 0.000 0.447 190 A N -0.586 122.154 122.820 -0.133 0.000 1.908 190 A HA -0.195 4.142 4.320 0.027 0.000 0.218 190 A C 2.017 179.348 177.584 -0.422 0.000 1.181 190 A CA 1.913 53.753 52.037 -0.328 0.000 0.627 190 A CB -0.693 18.067 19.000 -0.400 0.000 0.818 190 A HN 0.489 nan 8.150 nan 0.000 0.445 191 F N -0.490 119.356 119.950 -0.174 0.000 2.367 191 F HA 0.029 4.575 4.527 0.030 0.000 0.298 191 F C 2.452 178.189 175.800 -0.105 0.000 1.094 191 F CA 1.105 59.008 58.000 -0.162 0.000 1.409 191 F CB -0.168 38.718 39.000 -0.190 0.000 1.064 191 F HN 0.085 nan 8.300 nan 0.000 0.528 192 R N -0.044 120.501 120.500 0.074 0.000 2.096 192 R HA -0.122 4.234 4.340 0.027 0.000 0.235 192 R C 2.417 178.743 176.300 0.045 0.000 1.127 192 R CA 1.184 57.332 56.100 0.079 0.000 0.968 192 R CB -0.628 29.713 30.300 0.067 0.000 0.861 192 R HN 0.260 nan 8.270 nan 0.000 0.440 193 A N 0.531 123.288 122.820 -0.104 0.000 1.898 193 A HA -0.095 4.241 4.320 0.027 0.000 0.216 193 A C 2.312 179.832 177.584 -0.108 0.000 1.181 193 A CA 1.195 53.135 52.037 -0.162 0.000 0.620 193 A CB -0.539 18.154 19.000 -0.511 0.000 0.819 193 A HN 0.102 nan 8.150 nan 0.000 0.442 194 V N -0.307 119.536 119.914 -0.119 0.000 2.250 194 V HA -0.353 3.784 4.120 0.027 0.000 0.250 194 V C 2.519 178.724 176.094 0.185 0.000 1.060 194 V CA 2.743 65.055 62.300 0.020 0.000 1.030 194 V CB -0.989 30.780 31.823 -0.089 0.000 0.643 194 V HN 0.833 nan 8.190 nan 0.000 0.445 195 H N 0.439 119.577 119.070 0.113 0.000 2.357 195 H HA -0.082 4.490 4.556 0.027 0.000 0.301 195 H C 2.216 177.636 175.328 0.154 0.000 1.082 195 H CA 1.918 58.089 56.048 0.205 0.000 1.342 195 H CB -0.088 29.790 29.762 0.194 0.000 1.389 195 H HN 0.365 nan 8.280 nan 0.000 0.511 196 N N 0.116 118.898 118.700 0.136 0.000 2.244 196 N HA -0.102 4.654 4.740 0.027 0.000 0.183 196 N C 2.070 177.642 175.510 0.103 0.000 1.016 196 N CA 0.845 53.953 53.050 0.098 0.000 0.866 196 N CB -0.245 38.334 38.487 0.154 0.000 0.980 196 N HN 0.360 nan 8.380 nan 0.000 0.430 197 L N 0.688 121.919 121.223 0.014 0.000 2.012 197 L HA -0.163 4.193 4.340 0.027 0.000 0.210 197 L C 2.259 179.096 176.870 -0.055 0.000 1.073 197 L CA 0.998 55.711 54.840 -0.212 0.000 0.748 197 L CB -0.496 41.334 42.059 -0.381 0.000 0.891 197 L HN 0.121 nan 8.230 nan 0.000 0.431 198 L N -0.777 120.485 121.223 0.065 0.000 2.012 198 L HA -0.239 4.118 4.340 0.027 0.000 0.210 198 L C 2.860 179.765 176.870 0.058 0.000 1.073 198 L CA 1.431 56.333 54.840 0.104 0.000 0.748 198 L CB -0.431 41.684 42.059 0.094 0.000 0.891 198 L HN 0.196 nan 8.230 nan 0.000 0.431 199 R N -0.422 120.054 120.500 -0.041 0.000 2.081 199 R HA -0.131 4.226 4.340 0.027 0.000 0.235 199 R C 2.394 178.719 176.300 0.041 0.000 1.131 199 R CA 1.290 57.369 56.100 -0.035 0.000 0.960 199 R CB -0.517 29.735 30.300 -0.080 0.000 0.856 199 R HN 0.369 nan 8.270 nan 0.000 0.436 200 A N 0.692 123.557 122.820 0.076 0.000 1.873 200 A HA -0.229 4.107 4.320 0.027 0.000 0.215 200 A C 1.978 179.684 177.584 0.202 0.000 1.186 200 A CA 1.789 53.919 52.037 0.155 0.000 0.616 200 A CB -0.787 18.288 19.000 0.125 0.000 0.823 200 A HN 0.505 nan 8.150 nan 0.000 0.442 201 H N 0.240 119.303 119.070 -0.011 0.000 2.319 201 H HA -0.079 4.494 4.556 0.028 0.000 0.297 201 H C 2.016 177.394 175.328 0.084 0.000 1.097 201 H CA 2.478 58.553 56.048 0.044 0.000 1.285 201 H CB -0.329 29.398 29.762 -0.057 0.000 1.368 201 H HN 0.365 nan 8.280 nan 0.000 0.495 202 A N 1.124 123.860 122.820 -0.141 0.000 1.930 202 A HA -0.106 4.231 4.320 0.027 0.000 0.217 202 A C 2.431 179.946 177.584 -0.114 0.000 1.175 202 A CA 1.260 53.176 52.037 -0.202 0.000 0.627 202 A CB -0.347 18.634 19.000 -0.032 0.000 0.815 202 A HN 0.395 nan 8.150 nan 0.000 0.443 203 R N -0.265 120.230 120.500 -0.008 0.000 2.081 203 R HA -0.110 4.246 4.340 0.027 0.000 0.235 203 R C 2.402 178.722 176.300 0.034 0.000 1.131 203 R CA 1.419 57.536 56.100 0.028 0.000 0.960 203 R CB -0.932 29.415 30.300 0.078 0.000 0.856 203 R HN 0.534 nan 8.270 nan 0.000 0.436 204 A N 0.677 123.542 122.820 0.075 0.000 1.898 204 A HA -0.085 4.252 4.320 0.027 0.000 0.216 204 A C 2.487 180.108 177.584 0.061 0.000 1.181 204 A CA 1.342 53.419 52.037 0.066 0.000 0.620 204 A CB -0.528 18.539 19.000 0.111 0.000 0.819 204 A HN 0.092 nan 8.150 nan 0.000 0.442 205 V N 0.407 120.253 119.914 -0.114 0.000 2.287 205 V HA -0.313 3.823 4.120 0.027 0.000 0.248 205 V C 2.529 178.604 176.094 -0.030 0.000 1.053 205 V CA 2.477 64.689 62.300 -0.147 0.000 1.027 205 V CB -0.752 30.898 31.823 -0.289 0.000 0.646 205 V HN 0.696 nan 8.190 nan 0.000 0.447 206 K N -0.078 120.297 120.400 -0.041 0.000 2.074 206 K HA -0.195 4.142 4.320 0.027 0.000 0.209 206 K C 2.024 178.620 176.600 -0.006 0.000 1.048 206 K CA 1.890 58.164 56.287 -0.022 0.000 0.926 206 K CB -0.264 32.222 32.500 -0.024 0.000 0.713 206 K HN 0.329 nan 8.250 nan 0.000 0.444 207 V N 0.875 120.811 119.914 0.036 0.000 2.427 207 V HA -0.207 3.929 4.120 0.027 0.000 0.248 207 V C 2.001 178.113 176.094 0.030 0.000 1.051 207 V CA 1.709 64.045 62.300 0.060 0.000 1.048 207 V CB -0.607 31.282 31.823 0.110 0.000 0.666 207 V HN 0.335 nan 8.190 nan 0.000 0.456 208 F N 1.640 121.450 119.950 -0.232 0.000 2.095 208 F HA -0.193 4.351 4.527 0.029 0.000 0.298 208 F C 2.563 178.094 175.800 -0.449 0.000 1.104 208 F CA 1.663 59.212 58.000 -0.751 0.000 1.232 208 F CB -0.240 38.225 39.000 -0.892 0.000 0.987 208 F HN 0.020 nan 8.300 nan 0.000 0.475 209 R N 0.775 121.139 120.500 -0.227 0.000 2.152 209 R HA -0.136 4.221 4.340 0.027 0.000 0.232 209 R C 1.920 178.079 176.300 -0.235 0.000 1.117 209 R CA 1.565 57.522 56.100 -0.239 0.000 0.981 209 R CB -1.102 29.140 30.300 -0.097 0.000 0.870 209 R HN 0.504 nan 8.270 nan 0.000 0.451 210 E N -0.524 119.566 120.200 -0.184 0.000 2.285 210 E HA -0.023 4.343 4.350 0.027 0.000 0.194 210 E C 0.911 177.407 176.600 -0.173 0.000 0.997 210 E CA 1.146 57.461 56.400 -0.140 0.000 0.845 210 E CB 0.268 29.919 29.700 -0.081 0.000 0.782 210 E HN 0.286 nan 8.360 nan 0.000 0.491 211 T N -0.548 113.847 114.554 -0.264 0.000 3.019 211 T HA 0.108 4.474 4.350 0.027 0.000 0.247 211 T C 0.637 175.128 174.700 -0.348 0.000 0.992 211 T CA 0.030 61.986 62.100 -0.240 0.000 1.036 211 T CB 0.851 69.642 68.868 -0.129 0.000 1.063 211 T HN -0.147 nan 8.240 nan 0.000 0.476 212 V N 2.932 122.456 119.914 -0.651 0.000 2.320 212 V HA 0.310 4.447 4.120 0.027 0.000 0.257 212 V C 0.587 176.267 176.094 -0.690 0.000 0.996 212 V CA -0.660 61.223 62.300 -0.695 0.000 0.928 212 V CB 0.802 31.997 31.823 -1.047 0.000 1.169 212 V HN 0.281 nan 8.190 nan 0.000 0.475 213 K N 0.181 120.348 120.400 -0.389 0.000 2.519 213 K HA -0.111 4.226 4.320 0.027 0.000 0.196 213 K C 1.241 177.725 176.600 -0.193 0.000 1.041 213 K CA 0.924 57.046 56.287 -0.275 0.000 0.954 213 K CB 0.198 32.595 32.500 -0.172 0.000 0.774 213 K HN 0.450 nan 8.250 nan 0.000 0.480 214 D N -0.208 120.086 120.400 -0.176 0.000 2.355 214 D HA 0.037 4.693 4.640 0.027 0.000 0.206 214 D C 0.791 177.087 176.300 -0.007 0.000 1.010 214 D CA 0.376 54.335 54.000 -0.068 0.000 0.875 214 D CB 0.432 41.213 40.800 -0.032 0.000 0.966 214 D HN 0.187 nan 8.370 nan 0.000 0.512 215 G N -0.272 108.517 108.800 -0.018 0.000 2.557 215 G HA2 0.532 4.508 3.960 0.027 0.000 0.302 215 G HA3 0.532 4.508 3.960 0.027 0.000 0.302 215 G C -0.470 174.677 174.900 0.411 0.000 1.311 215 G CA -0.414 44.831 45.100 0.241 0.000 1.030 215 G HN -0.082 nan 8.290 nan 0.000 0.509 216 K N -0.799 119.867 120.400 0.442 0.000 2.318 216 K HA 0.615 4.951 4.320 0.027 0.000 0.249 216 K C -1.340 175.366 176.600 0.176 0.000 0.942 216 K CA -0.546 55.955 56.287 0.358 0.000 0.808 216 K CB 2.811 35.501 32.500 0.317 0.000 1.189 216 K HN 0.354 nan 8.250 nan 0.000 0.428 217 I N 0.771 121.294 120.570 -0.080 0.000 2.647 217 I HA 0.598 4.785 4.170 0.027 0.000 0.295 217 I C -0.595 175.153 176.117 -0.615 0.000 1.078 217 I CA -0.183 60.855 61.300 -0.438 0.000 1.048 217 I CB 1.911 39.269 38.000 -1.070 0.000 1.239 217 I HN 0.788 nan 8.210 nan 0.000 0.421 218 G N 6.239 114.426 108.800 -1.022 0.000 2.947 218 G HA2 0.677 4.653 3.960 0.027 0.000 0.293 218 G HA3 0.677 4.653 3.960 0.027 0.000 0.293 218 G C -1.865 172.666 174.900 -0.615 0.000 1.243 218 G CA -0.573 43.778 45.100 -1.249 0.000 0.802 218 G HN 0.710 nan 8.290 nan 0.000 0.560 219 I N -0.910 119.312 120.570 -0.580 0.000 2.842 219 I HA 0.591 4.777 4.170 0.027 0.000 0.297 219 I C -1.602 174.078 176.117 -0.727 0.000 1.380 219 I CA -0.851 60.116 61.300 -0.555 0.000 1.018 219 I CB 2.217 39.818 38.000 -0.665 0.000 1.311 219 I HN 0.379 nan 8.210 nan 0.000 0.439 220 V N 6.844 126.300 119.914 -0.763 0.000 2.459 220 V HA 0.547 4.683 4.120 0.027 0.000 0.295 220 V C -0.941 174.671 176.094 -0.802 0.000 1.029 220 V CA -0.295 61.645 62.300 -0.598 0.000 0.874 220 V CB 1.534 33.190 31.823 -0.279 0.000 0.985 220 V HN 0.455 nan 8.190 nan 0.000 0.438 221 F N 3.745 123.699 119.950 0.007 0.000 2.532 221 F HA 0.506 5.049 4.527 0.026 0.000 0.321 221 F C 0.561 176.414 175.800 0.087 0.000 1.089 221 F CA -1.218 56.797 58.000 0.024 0.000 0.926 221 F CB 1.331 40.400 39.000 0.114 0.000 1.168 221 F HN 0.549 nan 8.300 nan 0.000 0.459 222 N N 2.380 121.223 118.700 0.239 0.000 2.508 222 N HA 0.241 4.997 4.740 0.027 0.000 0.264 222 N C -1.178 174.430 175.510 0.163 0.000 1.216 222 N CA -0.242 52.908 53.050 0.167 0.000 0.943 222 N CB 0.920 39.455 38.487 0.080 0.000 1.113 222 N HN 0.639 nan 8.380 nan 0.000 0.447 223 N N -0.667 118.140 118.700 0.178 0.000 2.324 223 N HA 0.376 5.133 4.740 0.027 0.000 0.285 223 N C -0.892 174.705 175.510 0.144 0.000 1.076 223 N CA -0.659 52.520 53.050 0.215 0.000 0.864 223 N CB 2.365 41.107 38.487 0.424 0.000 1.632 223 N HN 0.743 nan 8.380 nan 0.000 0.478 224 G N 0.009 108.782 108.800 -0.044 0.000 2.454 224 G HA2 0.397 4.373 3.960 0.027 0.000 0.329 224 G HA3 0.397 4.373 3.960 0.027 0.000 0.329 224 G C -1.638 173.064 174.900 -0.331 0.000 1.177 224 G CA -0.242 44.655 45.100 -0.339 0.000 0.951 224 G HN 0.437 nan 8.290 nan 0.000 0.485 225 Y N 1.751 121.881 120.300 -0.285 0.000 2.518 225 Y HA 0.575 5.140 4.550 0.026 0.000 0.344 225 Y C -1.046 174.562 175.900 -0.488 0.000 0.982 225 Y CA -2.192 55.717 58.100 -0.320 0.000 1.234 225 Y CB -0.079 38.351 38.460 -0.050 0.000 1.114 225 Y HN 0.238 nan 8.280 nan 0.000 0.515 226 F N 4.081 123.844 119.950 -0.311 0.000 2.411 226 F HA 0.422 4.964 4.527 0.025 0.000 0.350 226 F C 0.293 175.761 175.800 -0.553 0.000 1.114 226 F CA -0.613 57.217 58.000 -0.284 0.000 1.135 226 F CB 0.895 39.846 39.000 -0.082 0.000 1.120 226 F HN 0.365 nan 8.300 nan 0.000 0.495 227 E N 4.628 124.660 120.200 -0.280 0.000 2.227 227 E HA 0.385 4.752 4.350 0.027 0.000 0.268 227 E C -2.570 173.980 176.600 -0.082 0.000 0.907 227 E CA -2.296 53.915 56.400 -0.314 0.000 0.786 227 E CB 2.220 31.688 29.700 -0.387 0.000 1.191 227 E HN 0.216 nan 8.360 nan 0.000 0.411 228 P HA 0.099 nan 4.420 nan 0.000 0.282 228 P C -0.351 176.961 177.300 0.019 0.000 1.249 228 P CA -0.147 62.959 63.100 0.011 0.000 0.806 228 P CB 1.291 32.999 31.700 0.014 0.000 0.984 229 A N 1.997 124.845 122.820 0.047 0.000 2.239 229 A HA 0.206 4.543 4.320 0.027 0.000 0.209 229 A C 0.726 178.333 177.584 0.039 0.000 1.171 229 A CA 1.159 53.226 52.037 0.049 0.000 0.768 229 A CB -0.857 18.183 19.000 0.067 0.000 0.790 229 A HN 0.784 nan 8.150 nan 0.000 0.478 230 S N -2.293 113.427 115.700 0.033 0.000 2.690 230 S HA 0.260 4.747 4.470 0.027 0.000 0.264 230 S C -0.811 173.804 174.600 0.025 0.000 1.040 230 S CA -0.721 57.496 58.200 0.029 0.000 0.869 230 S CB 0.127 63.346 63.200 0.033 0.000 1.132 230 S HN 0.324 nan 8.310 nan 0.000 0.474 231 E N 1.327 121.540 120.200 0.022 0.000 2.855 231 E HA 0.484 4.850 4.350 0.027 0.000 0.259 231 E C -0.004 176.607 176.600 0.019 0.000 1.390 231 E CA -0.782 55.630 56.400 0.019 0.000 1.069 231 E CB -0.006 29.703 29.700 0.016 0.000 1.172 231 E HN 0.845 nan 8.360 nan 0.000 0.668 236 I N -0.331 120.266 120.570 0.044 0.000 2.546 236 I HA 0.087 4.273 4.170 0.027 0.000 0.255 236 I C 2.140 178.295 176.117 0.063 0.000 1.163 236 I CA 1.143 62.472 61.300 0.047 0.000 1.457 236 I CB 0.065 38.088 38.000 0.039 0.000 1.092 236 I HN -0.108 nan 8.210 nan 0.000 0.434 237 R N 1.333 121.867 120.500 0.057 0.000 2.115 237 R HA 0.004 4.361 4.340 0.027 0.000 0.226 237 R C 2.346 178.713 176.300 0.113 0.000 1.100 237 R CA 1.166 57.309 56.100 0.073 0.000 0.980 237 R CB -0.225 30.094 30.300 0.032 0.000 0.875 237 R HN 0.549 nan 8.270 nan 0.000 0.445 238 A N 0.246 123.133 122.820 0.111 0.000 1.902 238 A HA -0.101 4.235 4.320 0.027 0.000 0.217 238 A C 2.179 179.828 177.584 0.107 0.000 1.181 238 A CA 1.401 53.516 52.037 0.130 0.000 0.623 238 A CB -0.474 18.603 19.000 0.129 0.000 0.818 238 A HN 0.200 nan 8.150 nan 0.000 0.443 239 V N -0.090 119.874 119.914 0.083 0.000 2.343 239 V HA -0.259 3.877 4.120 0.027 0.000 0.247 239 V C 2.643 178.795 176.094 0.097 0.000 1.051 239 V CA 2.209 64.547 62.300 0.063 0.000 1.036 239 V CB -0.783 31.076 31.823 0.061 0.000 0.654 239 V HN 0.522 nan 8.190 nan 0.000 0.451 240 R N -0.980 119.600 120.500 0.135 0.000 2.083 240 R HA -0.194 4.163 4.340 0.027 0.000 0.237 240 R C 2.252 178.656 176.300 0.174 0.000 1.137 240 R CA 2.113 58.320 56.100 0.178 0.000 0.951 240 R CB -0.535 29.859 30.300 0.157 0.000 0.851 240 R HN 0.549 nan 8.270 nan 0.000 0.434 241 F N 1.160 121.122 119.950 0.020 0.000 2.134 241 F HA -0.213 4.330 4.527 0.026 0.000 0.299 241 F C 2.149 177.924 175.800 -0.042 0.000 1.097 241 F CA 1.442 59.433 58.000 -0.014 0.000 1.264 241 F CB -0.063 38.894 39.000 -0.072 0.000 1.001 241 F HN -0.106 nan 8.300 nan 0.000 0.479 242 M N -0.343 119.083 119.600 -0.290 0.000 2.117 242 M HA -0.198 4.299 4.480 0.027 0.000 0.262 242 M C 2.290 178.289 176.300 -0.501 0.000 1.065 242 M CA 1.879 56.766 55.300 -0.688 0.000 1.114 242 M CB -1.882 29.941 32.600 -1.296 0.000 1.361 242 M HN 0.353 nan 8.290 nan 0.000 0.408 243 H N 0.716 119.660 119.070 -0.210 0.000 2.319 243 H HA -0.129 4.444 4.556 0.027 0.000 0.299 243 H C 1.979 177.247 175.328 -0.100 0.000 1.092 243 H CA 2.238 58.318 56.048 0.053 0.000 1.302 243 H CB -0.091 29.802 29.762 0.219 0.000 1.373 243 H HN 0.451 nan 8.280 nan 0.000 0.497 244 Q N -1.563 118.111 119.800 -0.210 0.000 2.167 244 Q HA -0.106 4.250 4.340 0.027 0.000 0.202 244 Q C 1.771 177.634 176.000 -0.229 0.000 0.970 244 Q CA 1.304 56.969 55.803 -0.230 0.000 0.855 244 Q CB -0.054 28.659 28.738 -0.041 0.000 0.911 244 Q HN 0.455 nan 8.270 nan 0.000 0.438 245 F N 0.837 120.469 119.950 -0.530 0.000 2.274 245 F HA 0.086 4.630 4.527 0.027 0.000 0.288 245 F C 1.601 177.178 175.800 -0.372 0.000 1.069 245 F CA 0.958 58.676 58.000 -0.470 0.000 1.343 245 F CB -0.064 38.386 39.000 -0.917 0.000 1.089 245 F HN -0.056 nan 8.300 nan 0.000 0.517 246 N N -0.056 118.190 118.700 -0.756 0.000 2.405 246 N HA -0.025 4.731 4.740 0.027 0.000 0.175 246 N C -0.087 175.021 175.510 -0.670 0.000 1.051 246 N CA 0.113 52.483 53.050 -1.133 0.000 0.899 246 N CB 0.117 38.178 38.487 -0.709 0.000 1.000 246 N HN 0.215 nan 8.380 nan 0.000 0.451 247 N N 0.391 118.859 118.700 -0.387 0.000 2.604 247 N HA 0.053 4.810 4.740 0.027 0.000 0.297 247 N C 0.989 176.273 175.510 -0.377 0.000 1.266 247 N CA -0.476 52.404 53.050 -0.284 0.000 0.961 247 N CB -0.090 38.268 38.487 -0.216 0.000 1.166 247 N HN 0.049 nan 8.380 nan 0.000 0.601 248 Y N -0.826 119.401 120.300 -0.121 0.000 2.228 248 Y HA -0.036 4.530 4.550 0.027 0.000 0.285 248 Y C -1.227 174.402 175.900 -0.452 0.000 1.178 248 Y CA 1.043 58.886 58.100 -0.429 0.000 1.202 248 Y CB -2.300 36.008 38.460 -0.253 0.000 0.974 248 Y HN 0.441 nan 8.280 nan 0.000 0.527 249 P HA -0.189 nan 4.420 nan 0.000 0.218 249 P C 1.881 179.066 177.300 -0.192 0.000 1.148 249 P CA 1.357 64.347 63.100 -0.184 0.000 0.822 249 P CB -0.121 31.464 31.700 -0.192 0.000 0.784 250 L N -1.733 119.333 121.223 -0.263 0.000 2.081 250 L HA -0.166 4.190 4.340 0.027 0.000 0.212 250 L C 1.781 178.354 176.870 -0.494 0.000 1.080 250 L CA 2.075 56.730 54.840 -0.309 0.000 0.754 250 L CB -1.073 40.730 42.059 -0.427 0.000 0.893 250 L HN -0.111 nan 8.230 nan 0.000 0.433 251 F N -2.222 117.597 119.950 -0.219 0.000 2.559 251 F HA 0.146 4.689 4.527 0.027 0.000 0.286 251 F C 2.029 177.643 175.800 -0.310 0.000 1.108 251 F CA 0.273 58.134 58.000 -0.231 0.000 1.436 251 F CB -0.256 38.589 39.000 -0.259 0.000 1.130 251 F HN -0.133 nan 8.300 nan 0.000 0.584 252 L N -0.367 120.663 121.223 -0.321 0.000 2.270 252 L HA -0.074 4.282 4.340 0.027 0.000 0.210 252 L C 1.907 178.499 176.870 -0.464 0.000 1.104 252 L CA 0.734 55.314 54.840 -0.434 0.000 0.804 252 L CB -0.533 41.115 42.059 -0.686 0.000 0.937 252 L HN 0.149 nan 8.230 nan 0.000 0.450 253 N N 0.168 118.699 118.700 -0.282 0.000 2.084 253 N HA -0.140 4.616 4.740 0.027 0.000 0.190 253 N C -0.948 174.554 175.510 -0.015 0.000 1.030 253 N CA 1.547 54.624 53.050 0.045 0.000 0.849 253 N CB -0.572 38.013 38.487 0.163 0.000 1.012 253 N HN 0.067 nan 8.380 nan 0.000 0.423 254 P HA -0.106 nan 4.420 nan 0.000 0.215 254 P C 1.152 178.394 177.300 -0.097 0.000 1.157 254 P CA 1.155 64.148 63.100 -0.179 0.000 0.868 254 P CB 0.063 31.570 31.700 -0.320 0.000 0.788 255 I N -2.918 117.579 120.570 -0.121 0.000 2.252 255 I HA -0.254 3.933 4.170 0.027 0.000 0.245 255 I C 2.043 178.023 176.117 -0.227 0.000 1.102 255 I CA 1.636 62.823 61.300 -0.189 0.000 1.385 255 I CB -0.452 37.381 38.000 -0.278 0.000 1.064 255 I HN -0.060 nan 8.210 nan 0.000 0.414 256 Y N -0.152 120.142 120.300 -0.010 0.000 2.476 256 Y HA 0.120 4.686 4.550 0.027 0.000 0.283 256 Y C 2.225 178.186 175.900 0.102 0.000 1.109 256 Y CA 0.601 58.745 58.100 0.073 0.000 1.246 256 Y CB 0.155 38.714 38.460 0.166 0.000 1.068 256 Y HN -0.057 nan 8.280 nan 0.000 0.552 257 R N -1.524 119.114 120.500 0.230 0.000 2.469 257 R HA 0.282 4.638 4.340 0.027 0.000 0.250 257 R C 0.974 177.331 176.300 0.094 0.000 0.909 257 R CA 0.607 56.813 56.100 0.176 0.000 1.050 257 R CB 0.952 31.384 30.300 0.219 0.000 1.256 257 R HN 0.248 nan 8.270 nan 0.000 0.550 258 G N 2.006 110.835 108.800 0.048 0.000 2.137 258 G HA2 -0.241 3.735 3.960 0.027 0.000 0.237 258 G HA3 -0.241 3.735 3.960 0.027 0.000 0.237 258 G C -0.497 174.411 174.900 0.013 0.000 1.002 258 G CA 0.537 45.646 45.100 0.016 0.000 0.702 258 G HN 0.370 nan 8.290 nan 0.000 0.515 259 D N -2.012 118.386 120.400 -0.003 0.000 2.653 259 D HA 0.478 5.135 4.640 0.027 0.000 0.258 259 D C -0.247 176.013 176.300 -0.067 0.000 1.252 259 D CA -0.664 53.348 54.000 0.019 0.000 0.777 259 D CB 0.497 41.373 40.800 0.127 0.000 1.339 259 D HN -0.036 nan 8.370 nan 0.000 0.422 260 Y N 0.577 120.946 120.300 0.115 0.000 2.426 260 Y HA 0.271 4.837 4.550 0.027 0.000 0.344 260 Y C -1.369 174.563 175.900 0.053 0.000 1.256 260 Y CA -0.912 57.202 58.100 0.024 0.000 1.451 260 Y CB -0.145 38.275 38.460 -0.068 0.000 1.342 260 Y HN 0.113 nan 8.280 nan 0.000 0.600 261 P HA -0.063 nan 4.420 nan 0.000 0.267 261 P C 0.651 178.043 177.300 0.153 0.000 1.200 261 P CA 0.103 63.301 63.100 0.163 0.000 0.772 261 P CB 0.604 32.378 31.700 0.124 0.000 0.855 262 E N 2.159 122.438 120.200 0.132 0.000 2.070 262 E HA -0.192 4.174 4.350 0.027 0.000 0.197 262 E C 1.284 177.955 176.600 0.118 0.000 1.004 262 E CA 1.377 57.845 56.400 0.113 0.000 0.805 262 E CB -0.296 29.462 29.700 0.096 0.000 0.744 262 E HN 0.371 nan 8.360 nan 0.000 0.451 263 L N 0.507 121.823 121.223 0.155 0.000 2.313 263 L HA -0.072 4.285 4.340 0.027 0.000 0.214 263 L C 2.440 179.496 176.870 0.309 0.000 1.119 263 L CA 0.095 55.070 54.840 0.225 0.000 0.809 263 L CB -0.060 42.184 42.059 0.308 0.000 0.933 263 L HN 0.103 nan 8.230 nan 0.000 0.449 264 V N 0.294 120.341 119.914 0.221 0.000 2.307 264 V HA -0.254 3.882 4.120 0.027 0.000 0.245 264 V C 2.407 178.527 176.094 0.044 0.000 1.045 264 V CA 1.489 63.907 62.300 0.196 0.000 1.024 264 V CB -0.268 31.648 31.823 0.154 0.000 0.651 264 V HN 0.335 nan 8.190 nan 0.000 0.449 265 L N -0.363 120.867 121.223 0.012 0.000 2.046 265 L HA -0.202 4.154 4.340 0.027 0.000 0.208 265 L C 2.607 179.418 176.870 -0.099 0.000 1.077 265 L CA 1.648 56.440 54.840 -0.080 0.000 0.747 265 L CB -0.688 41.377 42.059 0.009 0.000 0.896 265 L HN 0.394 nan 8.230 nan 0.000 0.432 266 E N -0.312 119.880 120.200 -0.013 0.000 2.070 266 E HA -0.283 4.084 4.350 0.027 0.000 0.197 266 E C 2.045 178.605 176.600 -0.067 0.000 1.004 266 E CA 1.812 58.193 56.400 -0.031 0.000 0.805 266 E CB -0.219 29.489 29.700 0.014 0.000 0.744 266 E HN 0.406 nan 8.360 nan 0.000 0.451 267 F N 0.400 120.233 119.950 -0.196 0.000 2.163 267 F HA 0.018 4.561 4.527 0.026 0.000 0.297 267 F C 1.789 177.342 175.800 -0.411 0.000 1.094 267 F CA 1.526 59.363 58.000 -0.271 0.000 1.290 267 F CB 0.082 38.955 39.000 -0.212 0.000 1.017 267 F HN -0.093 nan 8.300 nan 0.000 0.483 268 A N -0.747 121.649 122.820 -0.706 0.000 2.545 268 A HA 0.282 4.619 4.320 0.027 0.000 0.263 268 A C 1.716 178.665 177.584 -1.058 0.000 1.202 268 A CA 0.073 51.385 52.037 -1.209 0.000 0.959 268 A CB -0.408 17.623 19.000 -1.615 0.000 1.124 268 A HN 0.252 nan 8.150 nan 0.000 0.543 269 R N 1.207 121.277 120.500 -0.716 0.000 2.096 269 R HA -0.146 4.210 4.340 0.027 0.000 0.240 269 R C 1.644 177.612 176.300 -0.553 0.000 1.139 269 R CA 2.210 57.998 56.100 -0.520 0.000 0.952 269 R CB -0.320 29.797 30.300 -0.304 0.000 0.854 269 R HN 0.411 nan 8.270 nan 0.000 0.436 270 E N -0.673 119.087 120.200 -0.735 0.000 2.338 270 E HA -0.151 4.216 4.350 0.027 0.000 0.197 270 E C 0.921 177.168 176.600 -0.589 0.000 1.007 270 E CA 0.802 56.843 56.400 -0.600 0.000 0.849 270 E CB 0.020 29.356 29.700 -0.607 0.000 0.774 270 E HN 0.472 nan 8.360 nan 0.000 0.506 271 Y N -0.576 119.331 120.300 -0.654 0.000 2.510 271 Y HA 0.198 4.766 4.550 0.030 0.000 0.273 271 Y C 1.163 176.838 175.900 -0.374 0.000 1.119 271 Y CA -0.082 57.571 58.100 -0.745 0.000 1.286 271 Y CB -0.050 37.868 38.460 -0.904 0.000 1.061 271 Y HN -0.129 nan 8.280 nan 0.000 0.542 272 L N 1.526 122.574 121.223 -0.292 0.000 2.421 272 L HA 0.305 4.661 4.340 0.027 0.000 0.263 272 L C -2.052 174.765 176.870 -0.087 0.000 1.122 272 L CA -2.086 52.613 54.840 -0.235 0.000 0.804 272 L CB 0.429 42.180 42.059 -0.513 0.000 1.150 272 L HN -0.163 nan 8.230 nan 0.000 0.457 273 P HA -0.085 nan 4.420 nan 0.000 0.265 273 P C 0.317 177.663 177.300 0.078 0.000 1.187 273 P CA 0.150 63.262 63.100 0.020 0.000 0.766 273 P CB 0.478 32.174 31.700 -0.007 0.000 0.820 274 E N 2.508 122.741 120.200 0.055 0.000 2.118 274 E HA -0.242 4.124 4.350 0.027 0.000 0.195 274 E C 0.031 176.649 176.600 0.030 0.000 0.992 274 E CA 1.411 57.838 56.400 0.045 0.000 0.804 274 E CB -0.169 29.543 29.700 0.019 0.000 0.741 274 E HN 0.475 nan 8.360 nan 0.000 0.458 275 N N -0.109 118.597 118.700 0.010 0.000 2.458 275 N HA 0.063 4.820 4.740 0.027 0.000 0.274 275 N C 0.231 175.694 175.510 -0.080 0.000 1.242 275 N CA -0.185 52.831 53.050 -0.056 0.000 0.904 275 N CB 0.363 38.832 38.487 -0.030 0.000 1.206 275 N HN 0.299 nan 8.380 nan 0.000 0.510 276 Y N 0.221 120.476 120.300 -0.074 0.000 2.333 276 Y HA -0.015 4.552 4.550 0.029 0.000 0.290 276 Y C 1.581 177.518 175.900 0.062 0.000 1.144 276 Y CA 0.934 58.948 58.100 -0.143 0.000 1.228 276 Y CB -0.125 38.108 38.460 -0.379 0.000 0.985 276 Y HN -0.089 nan 8.280 nan 0.000 0.542 277 K N 0.401 120.281 120.400 -0.867 0.000 2.280 277 K HA -0.156 4.180 4.320 0.027 0.000 0.202 277 K C 1.181 177.693 176.600 -0.146 0.000 1.047 277 K CA 1.338 57.329 56.287 -0.494 0.000 0.942 277 K CB -0.234 31.955 32.500 -0.519 0.000 0.739 277 K HN 0.403 nan 8.250 nan 0.000 0.457 278 D N 1.175 121.517 120.400 -0.097 0.000 2.265 278 D HA -0.137 4.520 4.640 0.027 0.000 0.208 278 D C 1.046 177.365 176.300 0.032 0.000 0.977 278 D CA 1.106 55.092 54.000 -0.023 0.000 0.871 278 D CB -0.058 40.737 40.800 -0.009 0.000 0.925 278 D HN 0.206 nan 8.370 nan 0.000 0.485 279 D N -0.643 119.819 120.400 0.104 0.000 2.350 279 D HA 0.022 4.678 4.640 0.027 0.000 0.213 279 D C 1.958 178.301 176.300 0.072 0.000 1.031 279 D CA 0.000 54.069 54.000 0.115 0.000 0.861 279 D CB 0.196 41.123 40.800 0.212 0.000 0.926 279 D HN 0.149 nan 8.370 nan 0.000 0.520 280 M N 0.971 120.614 119.600 0.071 0.000 2.175 280 M HA -0.113 4.383 4.480 0.027 0.000 0.264 280 M C 2.391 178.695 176.300 0.008 0.000 1.063 280 M CA 0.891 56.212 55.300 0.036 0.000 1.119 280 M CB -0.879 31.739 32.600 0.030 0.000 1.377 280 M HN 0.011 nan 8.290 nan 0.000 0.415 281 S N 0.347 116.050 115.700 0.005 0.000 2.370 281 S HA -0.190 4.296 4.470 0.027 0.000 0.226 281 S C 1.718 176.316 174.600 -0.003 0.000 1.033 281 S CA 1.582 59.783 58.200 0.001 0.000 1.011 281 S CB -0.574 62.626 63.200 -0.000 0.000 0.852 281 S HN 0.529 nan 8.310 nan 0.000 0.457 282 E N 1.077 121.276 120.200 -0.002 0.000 2.106 282 E HA 0.036 4.403 4.350 0.027 0.000 0.192 282 E C 1.970 178.562 176.600 -0.012 0.000 0.984 282 E CA 1.259 57.654 56.400 -0.008 0.000 0.806 282 E CB -0.380 29.317 29.700 -0.005 0.000 0.750 282 E HN 0.608 nan 8.360 nan 0.000 0.458 283 I N 1.232 121.796 120.570 -0.010 0.000 2.454 283 I HA -0.263 3.923 4.170 0.027 0.000 0.254 283 I C 1.821 177.933 176.117 -0.009 0.000 1.156 283 I CA 1.044 62.342 61.300 -0.004 0.000 1.433 283 I CB -0.151 37.834 38.000 -0.025 0.000 1.082 283 I HN 0.108 nan 8.210 nan 0.000 0.432 284 Q N 0.700 120.485 119.800 -0.025 0.000 2.466 284 Q HA -0.079 4.278 4.340 0.027 0.000 0.210 284 Q C 0.404 176.372 176.000 -0.053 0.000 0.961 284 Q CA -0.021 55.755 55.803 -0.045 0.000 0.953 284 Q CB -0.206 28.519 28.738 -0.021 0.000 1.011 284 Q HN 0.313 nan 8.270 nan 0.000 0.516 285 E N 2.578 122.753 120.200 -0.043 0.000 2.765 285 E HA -0.133 4.233 4.350 0.027 0.000 0.256 285 E C -0.420 176.141 176.600 -0.066 0.000 0.935 285 E CA 0.479 56.847 56.400 -0.053 0.000 0.954 285 E CB 0.366 30.020 29.700 -0.076 0.000 0.908 285 E HN -0.041 nan 8.360 nan 0.000 0.500 286 K N 4.914 125.286 120.400 -0.047 0.000 2.412 286 K HA 0.130 4.467 4.320 0.027 0.000 0.281 286 K C 0.065 176.640 176.600 -0.041 0.000 1.027 286 K CA -0.211 56.053 56.287 -0.039 0.000 0.989 286 K CB 0.126 32.629 32.500 0.006 0.000 0.935 286 K HN 0.598 nan 8.250 nan 0.000 0.475 287 I N 0.316 120.855 120.570 -0.052 0.000 2.707 287 I HA 0.303 4.489 4.170 0.027 0.000 0.309 287 I C -0.054 176.078 176.117 0.025 0.000 1.001 287 I CA -0.817 60.455 61.300 -0.046 0.000 1.129 287 I CB 1.767 39.726 38.000 -0.069 0.000 1.308 287 I HN 0.523 nan 8.210 nan 0.000 0.466 288 D N 2.248 122.658 120.400 0.016 0.000 2.301 288 D HA 0.171 4.827 4.640 0.027 0.000 0.206 288 D C -0.138 176.361 176.300 0.333 0.000 0.979 288 D CA 1.291 55.398 54.000 0.179 0.000 0.874 288 D CB 0.450 41.399 40.800 0.250 0.000 0.968 288 D HN 0.556 nan 8.370 nan 0.000 0.510 289 F N -1.545 118.503 119.950 0.163 0.000 2.713 289 F HA 0.564 5.106 4.527 0.026 0.000 0.311 289 F C -1.566 174.352 175.800 0.198 0.000 1.141 289 F CA -1.380 56.752 58.000 0.219 0.000 0.939 289 F CB 1.149 40.357 39.000 0.347 0.000 1.325 289 F HN -0.403 nan 8.300 nan 0.000 0.453 290 V N 1.681 121.845 119.914 0.417 0.000 2.448 290 V HA 0.751 4.887 4.120 0.027 0.000 0.295 290 V C 0.218 176.569 176.094 0.429 0.000 1.025 290 V CA -0.447 62.030 62.300 0.295 0.000 0.859 290 V CB 1.419 33.409 31.823 0.278 0.000 0.988 290 V HN 1.149 nan 8.190 nan 0.000 0.431 291 G N 5.171 114.141 108.800 0.283 0.000 2.322 291 G HA2 0.656 4.632 3.960 0.027 0.000 0.309 291 G HA3 0.656 4.632 3.960 0.027 0.000 0.309 291 G C -0.915 174.101 174.900 0.194 0.000 1.121 291 G CA -0.434 44.832 45.100 0.277 0.000 0.886 291 G HN 0.587 nan 8.290 nan 0.000 0.447 292 L N 2.649 124.022 121.223 0.249 0.000 2.333 292 L HA 0.387 4.744 4.340 0.027 0.000 0.280 292 L C -0.627 176.391 176.870 0.246 0.000 1.004 292 L CA -1.205 53.806 54.840 0.285 0.000 0.820 292 L CB 1.856 44.102 42.059 0.312 0.000 1.247 292 L HN 0.360 nan 8.230 nan 0.000 0.416 293 N N 2.122 120.966 118.700 0.239 0.000 2.487 293 N HA 0.474 5.231 4.740 0.027 0.000 0.292 293 N C -1.320 174.375 175.510 0.309 0.000 1.108 293 N CA -0.269 52.914 53.050 0.221 0.000 0.956 293 N CB 1.721 40.336 38.487 0.213 0.000 1.176 293 N HN 0.439 nan 8.380 nan 0.000 0.484 294 Y N 1.020 121.364 120.300 0.073 0.000 2.442 294 Y HA 0.329 4.899 4.550 0.032 0.000 0.330 294 Y C -1.170 174.687 175.900 -0.072 0.000 1.100 294 Y CA -0.541 57.628 58.100 0.115 0.000 1.034 294 Y CB 0.710 39.274 38.460 0.173 0.000 1.285 294 Y HN 0.583 nan 8.280 nan 0.000 0.440 295 Y N 1.637 121.405 120.300 -0.887 0.000 2.619 295 Y HA 0.430 5.003 4.550 0.038 0.000 0.273 295 Y C 0.637 176.256 175.900 -0.468 0.000 1.175 295 Y CA 0.355 58.225 58.100 -0.382 0.000 1.157 295 Y CB 1.127 39.547 38.460 -0.067 0.000 1.329 295 Y HN 0.483 nan 8.280 nan 0.000 0.503 296 S N -0.902 114.394 115.700 -0.672 0.000 2.579 296 S HA 0.728 5.214 4.470 0.027 0.000 0.272 296 S C -0.644 173.803 174.600 -0.255 0.000 1.141 296 S CA -0.325 57.694 58.200 -0.301 0.000 0.843 296 S CB 1.395 64.392 63.200 -0.339 0.000 1.122 296 S HN 0.327 nan 8.310 nan 0.000 0.468 297 G N 1.320 110.002 108.800 -0.198 0.000 2.454 297 G HA2 0.689 4.665 3.960 0.027 0.000 0.329 297 G HA3 0.689 4.665 3.960 0.027 0.000 0.329 297 G C -1.606 172.911 174.900 -0.638 0.000 1.177 297 G CA -0.364 44.613 45.100 -0.205 0.000 0.951 297 G HN 0.691 nan 8.290 nan 0.000 0.485 298 H N 0.342 119.260 119.070 -0.254 0.000 2.759 298 H HA 0.292 4.863 4.556 0.024 0.000 0.354 298 H C -1.123 174.179 175.328 -0.043 0.000 1.074 298 H CA -0.589 55.327 56.048 -0.221 0.000 1.226 298 H CB 2.590 32.101 29.762 -0.418 0.000 1.648 298 H HN 0.324 nan 8.280 nan 0.000 0.529 299 L N 3.431 124.715 121.223 0.102 0.000 2.290 299 L HA 0.287 4.643 4.340 0.027 0.000 0.284 299 L C -0.679 176.350 176.870 0.265 0.000 1.078 299 L CA -0.229 54.689 54.840 0.130 0.000 0.815 299 L CB 0.734 42.843 42.059 0.084 0.000 1.162 299 L HN 0.336 nan 8.230 nan 0.000 0.435 300 V N 4.004 124.057 119.914 0.232 0.000 2.656 300 V HA 0.887 5.023 4.120 0.027 0.000 0.307 300 V C -0.017 176.163 176.094 0.144 0.000 1.051 300 V CA -0.589 61.866 62.300 0.258 0.000 0.893 300 V CB 1.388 33.373 31.823 0.270 0.000 0.999 300 V HN 0.787 nan 8.190 nan 0.000 0.426 301 K N 2.739 123.206 120.400 0.112 0.000 2.469 301 K HA 0.784 5.120 4.320 0.027 0.000 0.254 301 K C -0.909 175.738 176.600 0.078 0.000 0.939 301 K CA -0.769 55.577 56.287 0.098 0.000 0.812 301 K CB 1.659 nan 32.500 nan 0.000 1.301 301 K HN 0.700 nan 8.250 nan 0.000 0.433 302 F N 2.234 122.172 119.950 -0.020 0.000 2.602 302 F HA 0.386 4.930 4.527 0.029 0.000 0.367 302 F C 0.212 175.983 175.800 -0.049 0.000 1.126 302 F CA 0.732 58.703 58.000 -0.049 0.000 1.321 302 F CB 0.893 39.866 39.000 -0.046 0.000 1.094 302 F HN 0.650 nan 8.300 nan 0.000 0.594 303 D N 7.594 127.331 120.400 -1.104 0.000 2.616 303 D HA 0.279 4.935 4.640 0.027 0.000 0.238 303 D C -2.135 173.528 176.300 -1.061 0.000 1.354 303 D CA -2.000 51.504 54.000 -0.826 0.000 0.970 303 D CB 1.798 42.359 40.800 -0.398 0.000 1.369 303 D HN 0.197 nan 8.370 nan 0.000 0.585 304 P HA -0.073 nan 4.420 nan 0.000 0.219 304 P C 0.003 177.156 177.300 -0.246 0.000 1.146 304 P CA 0.732 63.570 63.100 -0.437 0.000 0.808 304 P CB 0.525 32.198 31.700 -0.043 0.000 0.779 309 K N -1.469 118.710 120.400 -0.368 0.000 3.291 309 K HA 0.048 4.385 4.320 0.027 0.000 0.290 309 K C 0.024 176.358 176.600 -0.443 0.000 1.235 309 K CA 1.385 57.415 56.287 -0.430 0.000 0.848 309 K CB -3.024 nan 32.500 nan 0.000 1.295 309 K HN 1.698 nan 8.250 nan 0.000 0.497 310 V N 0.801 120.499 119.914 -0.359 0.000 2.733 310 V HA 0.823 4.959 4.120 0.027 0.000 0.306 310 V C 0.192 176.082 176.094 -0.340 0.000 1.084 310 V CA -0.323 61.804 62.300 -0.288 0.000 0.905 310 V CB 2.034 33.736 31.823 -0.201 0.000 1.010 310 V HN 1.181 nan 8.190 nan 0.000 0.424 311 S N 3.871 119.400 115.700 -0.284 0.000 2.599 311 S HA 0.820 5.306 4.470 0.027 0.000 0.294 311 S C -0.905 173.598 174.600 -0.162 0.000 1.094 311 S CA -0.698 57.330 58.200 -0.286 0.000 0.931 311 S CB 1.708 64.811 63.200 -0.162 0.000 1.093 311 S HN 0.355 nan 8.310 nan 0.000 0.488 312 F N 0.746 120.714 119.950 0.030 0.000 2.375 312 F HA 0.548 5.089 4.527 0.024 0.000 0.333 312 F C -0.039 175.805 175.800 0.074 0.000 1.104 312 F CA -1.016 57.033 58.000 0.082 0.000 1.149 312 F CB 1.506 40.585 39.000 0.133 0.000 1.190 312 F HN 0.292 nan 8.300 nan 0.000 0.533 313 V N 2.429 122.526 119.914 0.304 0.000 2.357 313 V HA 0.144 4.280 4.120 0.027 0.000 0.284 313 V C -0.078 176.109 176.094 0.155 0.000 1.018 313 V CA -0.923 61.483 62.300 0.178 0.000 0.841 313 V CB 1.288 33.188 31.823 0.129 0.000 0.991 313 V HN 0.703 nan 8.190 nan 0.000 0.437 314 E N 4.793 125.072 120.200 0.132 0.000 2.384 314 E HA 0.253 4.619 4.350 0.027 0.000 0.266 314 E C -0.165 176.482 176.600 0.078 0.000 1.012 314 E CA -0.192 56.271 56.400 0.105 0.000 0.901 314 E CB 0.667 30.427 29.700 0.099 0.000 0.967 314 E HN 0.537 nan 8.360 nan 0.000 0.435 315 R N 2.744 123.283 120.500 0.064 0.000 2.732 315 R HA 0.167 4.524 4.340 0.027 0.000 0.278 315 R C -0.901 175.431 176.300 0.054 0.000 0.976 315 R CA -0.849 55.283 56.100 0.053 0.000 0.963 315 R CB 1.024 31.350 30.300 0.042 0.000 1.150 315 R HN 0.453 nan 8.270 nan 0.000 0.478 316 D N 2.200 122.630 120.400 0.050 0.000 2.558 316 D HA 0.182 4.838 4.640 0.027 0.000 0.221 316 D C -1.085 175.248 176.300 0.054 0.000 1.143 316 D CA -0.060 53.971 54.000 0.051 0.000 1.010 316 D CB 0.076 40.902 40.800 0.045 0.000 1.068 316 D HN 0.026 nan 8.370 nan 0.000 0.511 317 L N 3.005 124.266 121.223 0.062 0.000 2.333 317 L HA 0.574 4.930 4.340 0.027 0.000 0.263 317 L C -2.044 174.880 176.870 0.091 0.000 1.014 317 L CA -2.470 52.414 54.840 0.073 0.000 0.820 317 L CB 1.396 43.499 42.059 0.072 0.000 1.352 317 L HN 0.155 nan 8.230 nan 0.000 0.421 318 P HA 0.193 nan 4.420 nan 0.000 0.264 318 P C -1.116 176.284 177.300 0.167 0.000 1.183 318 P CA 0.130 63.314 63.100 0.140 0.000 0.763 318 P CB 0.408 32.205 31.700 0.161 0.000 0.807 319 K N 0.572 121.070 120.400 0.162 0.000 2.400 319 K HA 0.556 4.893 4.320 0.027 0.000 0.246 319 K C 0.387 177.051 176.600 0.106 0.000 0.995 319 K CA -0.800 55.571 56.287 0.139 0.000 0.840 319 K CB 1.575 34.130 32.500 0.093 0.000 1.293 319 K HN 0.429 nan 8.250 nan 0.000 0.445 320 T N -2.288 112.228 114.554 -0.062 0.000 2.852 320 T HA 0.316 4.683 4.350 0.027 0.000 0.281 320 T C 1.277 175.748 174.700 -0.382 0.000 0.993 320 T CA -0.275 61.547 62.100 -0.463 0.000 0.933 320 T CB 1.071 69.486 68.868 -0.755 0.000 1.187 320 T HN 0.544 nan 8.240 nan 0.000 0.559 321 A N 0.148 122.652 122.820 -0.528 0.000 2.131 321 A HA 0.006 4.343 4.320 0.027 0.000 0.220 321 A C 2.178 179.521 177.584 -0.402 0.000 1.158 321 A CA 1.041 52.866 52.037 -0.354 0.000 0.665 321 A CB -0.940 17.868 19.000 -0.321 0.000 0.795 321 A HN 0.751 nan 8.150 nan 0.000 0.460 322 M N -1.610 117.606 119.600 -0.639 0.000 2.562 322 M HA 0.104 4.601 4.480 0.027 0.000 0.257 322 M C 1.560 177.584 176.300 -0.459 0.000 1.099 322 M CA 0.975 55.800 55.300 -0.792 0.000 1.099 322 M CB -1.136 30.313 32.600 -1.918 0.000 1.427 322 M HN 0.784 nan 8.290 nan 0.000 0.489 323 G N -0.122 108.531 108.800 -0.245 0.000 2.143 323 G HA2 -0.195 3.781 3.960 0.027 0.000 0.248 323 G HA3 -0.195 3.781 3.960 0.027 0.000 0.248 323 G C -0.604 174.405 174.900 0.183 0.000 0.991 323 G CA -0.264 44.834 45.100 -0.004 0.000 0.689 323 G HN 0.418 nan 8.290 nan 0.000 0.522 324 W N 1.681 122.961 121.300 -0.033 0.000 2.322 324 W HA 0.582 5.263 4.660 0.034 0.000 0.307 324 W C 0.654 177.158 176.519 -0.025 0.000 1.220 324 W CA -1.705 55.614 57.345 -0.043 0.000 1.210 324 W CB 0.171 29.618 29.460 -0.022 0.000 1.223 324 W HN 0.243 nan 8.180 nan 0.000 0.511 325 E N 2.436 122.717 120.200 0.135 0.000 2.414 325 E HA 0.080 4.446 4.350 0.027 0.000 0.263 325 E C -0.206 176.504 176.600 0.183 0.000 1.000 325 E CA 0.078 56.540 56.400 0.103 0.000 0.914 325 E CB 0.768 30.466 29.700 -0.002 0.000 0.948 325 E HN 0.238 nan 8.360 nan 0.000 0.444 326 I N 3.538 124.253 120.570 0.243 0.000 2.301 326 I HA 0.079 4.265 4.170 0.027 0.000 0.292 326 I C -0.565 175.691 176.117 0.232 0.000 1.046 326 I CA -0.323 61.181 61.300 0.340 0.000 1.282 326 I CB 0.704 38.950 38.000 0.411 0.000 1.409 326 I HN 0.208 nan 8.210 nan 0.000 0.484 327 V N 8.758 128.830 119.914 0.263 0.000 2.465 327 V HA 0.181 4.318 4.120 0.027 0.000 0.263 327 V C -1.813 174.365 176.094 0.139 0.000 0.981 327 V CA -0.886 61.534 62.300 0.200 0.000 0.838 327 V CB 1.066 33.044 31.823 0.257 0.000 1.068 327 V HN 0.564 nan 8.190 nan 0.000 0.458 328 P HA -0.163 nan 4.420 nan 0.000 0.219 328 P C 1.634 178.769 177.300 -0.275 0.000 1.146 328 P CA 1.069 63.834 63.100 -0.559 0.000 0.808 328 P CB 0.313 31.638 31.700 -0.625 0.000 0.779 329 E N -0.104 120.001 120.200 -0.159 0.000 2.265 329 E HA -0.118 4.248 4.350 0.027 0.000 0.196 329 E C 2.091 178.477 176.600 -0.356 0.000 0.996 329 E CA 1.585 57.892 56.400 -0.155 0.000 0.832 329 E CB -1.604 28.049 29.700 -0.079 0.000 0.756 329 E HN 0.206 nan 8.360 nan 0.000 0.491 330 G N 2.070 110.556 108.800 -0.523 0.000 2.442 330 G HA2 -0.255 3.722 3.960 0.027 0.000 0.219 330 G HA3 -0.255 3.722 3.960 0.027 0.000 0.219 330 G C 1.627 175.987 174.900 -0.900 0.000 1.141 330 G CA 0.861 45.437 45.100 -0.873 0.000 0.763 330 G HN 0.356 nan 8.290 nan 0.000 0.554 331 I N -0.913 119.137 120.570 -0.867 0.000 2.315 331 I HA -0.081 4.105 4.170 0.027 0.000 0.248 331 I C 2.412 178.443 176.117 -0.143 0.000 1.117 331 I CA 1.064 62.038 61.300 -0.543 0.000 1.404 331 I CB -0.035 37.935 38.000 -0.050 0.000 1.071 331 I HN 0.353 nan 8.210 nan 0.000 0.419 332 Y N 0.128 120.320 120.300 -0.180 0.000 2.145 332 Y HA -0.326 4.240 4.550 0.027 0.000 0.286 332 Y C 2.237 178.089 175.900 -0.080 0.000 1.145 332 Y CA 1.943 59.987 58.100 -0.093 0.000 1.148 332 Y CB -0.758 37.657 38.460 -0.075 0.000 0.981 332 Y HN 0.340 nan 8.280 nan 0.000 0.507 333 W N 0.756 121.848 121.300 -0.348 0.000 2.335 333 W HA -0.288 4.388 4.660 0.027 0.000 0.311 333 W C 2.200 178.578 176.519 -0.235 0.000 1.213 333 W CA 2.499 59.629 57.345 -0.359 0.000 1.274 333 W CB -0.588 28.619 29.460 -0.421 0.000 1.148 333 W HN 0.239 nan 8.180 nan 0.000 0.498 334 I N 0.215 120.822 120.570 0.062 0.000 2.394 334 I HA -0.233 3.953 4.170 0.027 0.000 0.251 334 I C 2.213 178.293 176.117 -0.063 0.000 1.136 334 I CA 1.516 62.888 61.300 0.119 0.000 1.425 334 I CB -0.473 37.740 38.000 0.354 0.000 1.079 334 I HN 0.015 nan 8.210 nan 0.000 0.425 335 L N -0.218 120.919 121.223 -0.144 0.000 2.027 335 L HA -0.169 4.187 4.340 0.027 0.000 0.206 335 L C 2.534 179.234 176.870 -0.282 0.000 1.074 335 L CA 0.950 55.695 54.840 -0.158 0.000 0.745 335 L CB -0.755 41.242 42.059 -0.105 0.000 0.898 335 L HN 0.053 nan 8.230 nan 0.000 0.433 336 K N 0.367 120.485 120.400 -0.470 0.000 2.032 336 K HA -0.223 4.113 4.320 0.027 0.000 0.209 336 K C 2.108 178.443 176.600 -0.442 0.000 1.048 336 K CA 1.425 57.408 56.287 -0.508 0.000 0.927 336 K CB -0.347 31.720 32.500 -0.720 0.000 0.712 336 K HN 0.014 nan 8.250 nan 0.000 0.441 337 K N 1.085 121.135 120.400 -0.583 0.000 2.057 337 K HA -0.065 4.272 4.320 0.027 0.000 0.207 337 K C 2.013 178.506 176.600 -0.179 0.000 1.049 337 K CA 0.817 56.793 56.287 -0.519 0.000 0.931 337 K CB -0.613 31.284 32.500 -1.005 0.000 0.714 337 K HN -0.041 nan 8.250 nan 0.000 0.440 338 V N 0.919 120.718 119.914 -0.193 0.000 2.407 338 V HA -0.227 3.910 4.120 0.027 0.000 0.248 338 V C 2.309 178.273 176.094 -0.216 0.000 1.055 338 V CA 2.045 64.130 62.300 -0.358 0.000 1.049 338 V CB -0.330 31.101 31.823 -0.654 0.000 0.662 338 V HN 0.435 nan 8.190 nan 0.000 0.455 339 K N -0.075 120.205 120.400 -0.201 0.000 2.057 339 K HA -0.269 4.067 4.320 0.027 0.000 0.207 339 K C 2.187 178.682 176.600 -0.175 0.000 1.049 339 K CA 2.207 58.393 56.287 -0.169 0.000 0.931 339 K CB -0.272 32.132 32.500 -0.161 0.000 0.714 339 K HN 0.715 nan 8.250 nan 0.000 0.440 340 E N 0.293 120.376 120.200 -0.194 0.000 2.107 340 E HA -0.185 4.181 4.350 0.027 0.000 0.191 340 E C 1.423 177.894 176.600 -0.215 0.000 0.982 340 E CA 1.137 57.426 56.400 -0.185 0.000 0.809 340 E CB 0.156 29.741 29.700 -0.193 0.000 0.756 340 E HN 0.420 nan 8.360 nan 0.000 0.459 341 E N -1.106 118.938 120.200 -0.259 0.000 2.075 341 E HA -0.073 4.293 4.350 0.027 0.000 0.190 341 E C 1.003 177.137 176.600 -0.777 0.000 0.969 341 E CA 0.831 56.934 56.400 -0.494 0.000 0.815 341 E CB 0.211 29.639 29.700 -0.454 0.000 0.776 341 E HN 0.376 nan 8.360 nan 0.000 0.457 342 Y N -0.789 119.400 120.300 -0.185 0.000 2.432 342 Y HA 0.223 4.789 4.550 0.027 0.000 0.252 342 Y C 0.225 175.812 175.900 -0.520 0.000 1.097 342 Y CA -0.488 57.366 58.100 -0.411 0.000 1.250 342 Y CB 0.420 38.588 38.460 -0.487 0.000 1.245 342 Y HN -0.108 nan 8.280 nan 0.000 0.522 343 N N 1.285 119.853 118.700 -0.219 0.000 2.705 343 N HA -0.131 4.625 4.740 0.027 0.000 0.255 343 N C -2.886 172.531 175.510 -0.154 0.000 1.008 343 N CA 0.133 53.081 53.050 -0.170 0.000 0.742 343 N CB -0.393 38.013 38.487 -0.137 0.000 0.906 343 N HN 0.154 nan 8.380 nan 0.000 0.541 344 P HA 0.116 nan 4.420 nan 0.000 0.269 344 P C -1.748 175.594 177.300 0.070 0.000 1.209 344 P CA -1.028 62.092 63.100 0.034 0.000 0.776 344 P CB 0.530 32.309 31.700 0.131 0.000 0.876 345 P HA -0.042 nan 4.420 nan 0.000 0.219 345 P C 0.069 177.432 177.300 0.104 0.000 1.150 345 P CA 1.440 64.603 63.100 0.105 0.000 0.814 345 P CB 0.597 32.377 31.700 0.134 0.000 0.787 346 E N -1.049 119.250 120.200 0.165 0.000 2.340 346 E HA 0.508 4.874 4.350 0.027 0.000 0.273 346 E C -1.273 175.436 176.600 0.181 0.000 0.891 346 E CA -0.974 55.505 56.400 0.132 0.000 0.757 346 E CB 3.020 32.838 29.700 0.196 0.000 1.231 346 E HN -0.297 nan 8.360 nan 0.000 0.439 347 V N 2.120 122.057 119.914 0.039 0.000 2.735 347 V HA 0.457 4.594 4.120 0.027 0.000 0.310 347 V C -1.394 174.668 176.094 -0.053 0.000 1.061 347 V CA -0.853 61.517 62.300 0.116 0.000 0.913 347 V CB 1.271 33.137 31.823 0.071 0.000 1.005 347 V HN 0.583 nan 8.190 nan 0.000 0.428 348 Y N 2.610 123.009 120.300 0.165 0.000 2.446 348 Y HA 0.563 5.129 4.550 0.027 0.000 0.345 348 Y C 0.036 176.036 175.900 0.166 0.000 0.984 348 Y CA -1.079 57.090 58.100 0.115 0.000 1.058 348 Y CB 1.839 40.331 38.460 0.054 0.000 1.220 348 Y HN 0.346 nan 8.280 nan 0.000 0.455 349 I N 3.270 124.041 120.570 0.335 0.000 2.347 349 I HA 0.041 4.227 4.170 0.027 0.000 0.294 349 I C 1.064 177.338 176.117 0.262 0.000 1.090 349 I CA 0.190 61.660 61.300 0.284 0.000 1.314 349 I CB 0.449 38.646 38.000 0.329 0.000 1.423 349 I HN 0.816 nan 8.210 nan 0.000 0.503 350 T N 2.378 117.039 114.554 0.179 0.000 3.065 350 T HA 0.247 4.613 4.350 0.027 0.000 0.252 350 T C 0.531 175.266 174.700 0.059 0.000 1.099 350 T CA 0.085 62.199 62.100 0.024 0.000 1.063 350 T CB 0.370 69.192 68.868 -0.078 0.000 0.948 350 T HN 0.565 nan 8.240 nan 0.000 0.506 351 E N 0.725 120.976 120.200 0.085 0.000 2.363 351 E HA 0.454 4.821 4.350 0.027 0.000 0.281 351 E C -1.472 175.059 176.600 -0.115 0.000 0.953 351 E CA -0.765 55.694 56.400 0.098 0.000 0.778 351 E CB 2.000 31.819 29.700 0.198 0.000 1.220 351 E HN 0.224 nan 8.360 nan 0.000 0.431 352 N N 1.424 120.015 118.700 -0.182 0.000 2.431 352 N HA 0.585 5.341 4.740 0.027 0.000 0.275 352 N C -1.277 174.228 175.510 -0.008 0.000 1.091 352 N CA -0.247 52.630 53.050 -0.289 0.000 0.922 352 N CB 2.172 40.674 38.487 0.024 0.000 1.666 352 N HN 0.654 nan 8.380 nan 0.000 0.484 353 G N 0.681 109.518 108.800 0.061 0.000 2.320 353 G HA2 0.692 4.668 3.960 0.027 0.000 0.296 353 G HA3 0.692 4.668 3.960 0.027 0.000 0.296 353 G C -2.145 172.844 174.900 0.148 0.000 1.306 353 G CA -0.021 45.268 45.100 0.316 0.000 0.836 353 G HN 0.752 nan 8.290 nan 0.000 0.517 354 A N -1.424 121.426 122.820 0.051 0.000 2.589 354 A HA 0.975 5.311 4.320 0.027 0.000 0.296 354 A C -0.359 176.738 177.584 -0.812 0.000 1.062 354 A CA 0.324 52.069 52.037 -0.487 0.000 0.686 354 A CB 1.298 19.731 19.000 -0.945 0.000 1.282 354 A HN 2.455 nan 8.150 nan 0.000 0.404 355 A N 1.207 123.177 122.820 -1.418 0.000 2.274 355 A HA 0.842 5.179 4.320 0.027 0.000 0.309 355 A C -1.014 175.939 177.584 -1.051 0.000 1.226 355 A CA -0.117 51.133 52.037 -1.311 0.000 0.853 355 A CB -0.104 17.990 19.000 -1.509 0.000 1.146 355 A HN 0.821 nan 8.150 nan 0.000 0.518 356 F N 0.013 119.766 119.950 -0.329 0.000 2.620 356 F HA 0.335 4.882 4.527 0.034 0.000 0.320 356 F C -0.195 175.532 175.800 -0.123 0.000 1.069 356 F CA -0.856 57.032 58.000 -0.187 0.000 0.953 356 F CB 1.804 40.728 39.000 -0.126 0.000 1.322 356 F HN 0.482 nan 8.300 nan 0.000 0.479 357 D N 1.787 122.274 120.400 0.146 0.000 2.600 357 D HA 0.066 4.722 4.640 0.027 0.000 0.226 357 D C -0.611 175.750 176.300 0.102 0.000 1.119 357 D CA 0.160 54.211 54.000 0.084 0.000 1.051 357 D CB -0.374 40.466 40.800 0.066 0.000 1.106 357 D HN 0.310 nan 8.370 nan 0.000 0.491 358 D N 0.723 121.200 120.400 0.128 0.000 2.424 358 D HA 0.091 4.747 4.640 0.027 0.000 0.244 358 D C 0.206 176.587 176.300 0.136 0.000 1.134 358 D CA 0.055 54.139 54.000 0.141 0.000 0.881 358 D CB 2.275 43.215 40.800 0.233 0.000 1.191 358 D HN 0.024 nan 8.370 nan 0.000 0.445 359 V N 2.044 121.965 119.914 0.011 0.000 2.789 359 V HA 0.279 4.416 4.120 0.027 0.000 0.311 359 V C -0.751 175.201 176.094 -0.237 0.000 1.073 359 V CA -0.720 61.537 62.300 -0.072 0.000 0.921 359 V CB 2.232 34.041 31.823 -0.023 0.000 1.009 359 V HN 0.251 nan 8.190 nan 0.000 0.426 360 V N 6.936 126.633 119.914 -0.362 0.000 2.405 360 V HA 0.332 4.468 4.120 0.027 0.000 0.264 360 V C 0.826 176.808 176.094 -0.187 0.000 1.048 360 V CA 0.342 62.420 62.300 -0.371 0.000 0.966 360 V CB 0.672 32.230 31.823 -0.443 0.000 1.015 360 V HN 1.102 nan 8.190 nan 0.000 0.477 361 S N 3.688 119.299 115.700 -0.147 0.000 2.617 361 S HA 0.198 4.685 4.470 0.027 0.000 0.259 361 S C 1.002 175.575 174.600 -0.045 0.000 1.301 361 S CA -0.585 57.586 58.200 -0.048 0.000 0.984 361 S CB 0.679 63.915 63.200 0.059 0.000 0.954 361 S HN 0.725 nan 8.310 nan 0.000 0.572 362 E N 0.955 121.148 120.200 -0.011 0.000 2.204 362 E HA -0.182 4.185 4.350 0.027 0.000 0.195 362 E C 1.026 177.621 176.600 -0.009 0.000 0.990 362 E CA 1.311 57.703 56.400 -0.012 0.000 0.821 362 E CB -0.361 29.338 29.700 -0.003 0.000 0.750 362 E HN 0.846 nan 8.360 nan 0.000 0.477 363 D N -0.388 120.019 120.400 0.012 0.000 2.363 363 D HA -0.017 4.640 4.640 0.027 0.000 0.226 363 D C 1.291 177.581 176.300 -0.018 0.000 1.020 363 D CA 0.794 54.806 54.000 0.019 0.000 0.892 363 D CB -0.024 40.825 40.800 0.083 0.000 0.900 363 D HN 0.210 nan 8.370 nan 0.000 0.531 364 G N -0.064 108.702 108.800 -0.056 0.000 2.179 364 G HA2 -0.327 3.649 3.960 0.027 0.000 0.260 364 G HA3 -0.327 3.649 3.960 0.027 0.000 0.260 364 G C 0.299 175.120 174.900 -0.132 0.000 0.977 364 G CA 0.132 45.180 45.100 -0.085 0.000 0.641 364 G HN 0.511 nan 8.290 nan 0.000 0.533 365 R N -1.025 119.359 120.500 -0.194 0.000 2.758 365 R HA 0.667 5.024 4.340 0.027 0.000 0.265 365 R C -0.471 175.544 176.300 -0.474 0.000 1.016 365 R CA -0.777 55.132 56.100 -0.319 0.000 1.040 365 R CB 2.028 32.084 30.300 -0.406 0.000 1.152 365 R HN 0.075 nan 8.270 nan 0.000 0.503 366 V N 2.922 122.586 119.914 -0.416 0.000 2.293 366 V HA 0.153 4.289 4.120 0.027 0.000 0.275 366 V C -0.313 175.620 176.094 -0.268 0.000 1.021 366 V CA -0.670 61.432 62.300 -0.329 0.000 0.815 366 V CB 0.847 32.541 31.823 -0.215 0.000 1.025 366 V HN 0.668 nan 8.190 nan 0.000 0.448 367 H N 4.103 123.150 119.070 -0.038 0.000 2.799 367 H HA 0.141 4.714 4.556 0.028 0.000 0.225 367 H C 0.218 175.511 175.328 -0.058 0.000 1.904 367 H CA -0.431 55.598 56.048 -0.031 0.000 1.344 367 H CB -0.042 29.699 29.762 -0.035 0.000 1.744 367 H HN 0.746 nan 8.280 nan 0.000 0.542 368 D N 0.711 121.121 120.400 0.016 0.000 2.845 368 D HA -0.052 4.604 4.640 0.027 0.000 0.235 368 D C 1.278 177.507 176.300 -0.118 0.000 1.158 368 D CA -0.376 53.588 54.000 -0.059 0.000 0.990 368 D CB 0.542 41.324 40.800 -0.029 0.000 1.094 368 D HN 0.182 nan 8.370 nan 0.000 0.486 369 Q N 1.923 121.652 119.800 -0.117 0.000 2.170 369 Q HA -0.244 4.113 4.340 0.027 0.000 0.203 369 Q C 1.358 177.210 176.000 -0.246 0.000 0.976 369 Q CA 1.902 57.611 55.803 -0.157 0.000 0.858 369 Q CB -0.212 28.456 28.738 -0.117 0.000 0.907 369 Q HN 0.500 nan 8.270 nan 0.000 0.433 370 N N -0.075 118.401 118.700 -0.373 0.000 2.104 370 N HA -0.244 4.513 4.740 0.027 0.000 0.190 370 N C 1.610 176.802 175.510 -0.530 0.000 1.024 370 N CA 1.863 54.541 53.050 -0.620 0.000 0.853 370 N CB -0.626 37.136 38.487 -1.208 0.000 1.008 370 N HN 0.320 nan 8.380 nan 0.000 0.424 371 R N 0.283 120.546 120.500 -0.396 0.000 2.090 371 R HA 0.185 4.541 4.340 0.027 0.000 0.228 371 R C 2.120 178.399 176.300 -0.034 0.000 1.110 371 R CA 0.579 56.680 56.100 0.003 0.000 0.973 371 R CB -0.172 30.188 30.300 0.099 0.000 0.869 371 R HN 0.230 nan 8.270 nan 0.000 0.440 372 I N 1.218 121.650 120.570 -0.230 0.000 2.163 372 I HA -0.304 3.883 4.170 0.027 0.000 0.243 372 I C 1.559 177.370 176.117 -0.510 0.000 1.085 372 I CA 1.425 62.375 61.300 -0.583 0.000 1.347 372 I CB -0.331 37.258 38.000 -0.685 0.000 1.044 372 I HN 0.195 nan 8.210 nan 0.000 0.408 373 D N -0.036 120.216 120.400 -0.247 0.000 2.117 373 D HA -0.232 4.425 4.640 0.027 0.000 0.197 373 D C 1.907 178.239 176.300 0.053 0.000 0.987 373 D CA 1.319 55.252 54.000 -0.111 0.000 0.829 373 D CB -0.439 40.324 40.800 -0.062 0.000 0.961 373 D HN 0.349 nan 8.370 nan 0.000 0.460 374 Y N 1.430 121.768 120.300 0.063 0.000 2.097 374 Y HA -0.191 4.379 4.550 0.033 0.000 0.282 374 Y C 2.210 178.321 175.900 0.353 0.000 1.152 374 Y CA 1.486 59.752 58.100 0.277 0.000 1.136 374 Y CB -0.496 38.171 38.460 0.345 0.000 0.975 374 Y HN -0.090 nan 8.280 nan 0.000 0.498 375 L N 0.236 121.734 121.223 0.458 0.000 2.046 375 L HA -0.225 4.131 4.340 0.027 0.000 0.208 375 L C 2.635 179.730 176.870 0.374 0.000 1.077 375 L CA 1.869 56.978 54.840 0.448 0.000 0.747 375 L CB -0.663 41.634 42.059 0.396 0.000 0.896 375 L HN 0.156 nan 8.230 nan 0.000 0.432 376 K N 0.468 120.947 120.400 0.131 0.000 2.032 376 K HA -0.237 4.099 4.320 0.027 0.000 0.209 376 K C 2.161 178.897 176.600 0.227 0.000 1.048 376 K CA 1.600 58.060 56.287 0.289 0.000 0.927 376 K CB -0.155 32.417 32.500 0.120 0.000 0.712 376 K HN 0.280 nan 8.250 nan 0.000 0.441 377 A N 0.480 123.375 122.820 0.126 0.000 1.908 377 A HA -0.197 4.139 4.320 0.027 0.000 0.218 377 A C 1.730 179.314 177.584 -0.001 0.000 1.181 377 A CA 1.878 53.930 52.037 0.025 0.000 0.627 377 A CB -0.814 18.141 19.000 -0.076 0.000 0.818 377 A HN 0.480 nan 8.150 nan 0.000 0.445 378 H N -0.603 118.510 119.070 0.073 0.000 2.403 378 H HA 0.120 4.693 4.556 0.029 0.000 0.298 378 H C 1.898 177.357 175.328 0.219 0.000 1.059 378 H CA 1.448 57.583 56.048 0.144 0.000 1.363 378 H CB -0.166 29.701 29.762 0.175 0.000 1.410 378 H HN 0.437 nan 8.280 nan 0.000 0.528 379 I N 0.031 120.792 120.570 0.318 0.000 2.286 379 I HA -0.211 3.975 4.170 0.027 0.000 0.248 379 I C 2.642 178.987 176.117 0.380 0.000 1.115 379 I CA 1.292 62.732 61.300 0.233 0.000 1.392 379 I CB -0.508 37.604 38.000 0.186 0.000 1.065 379 I HN 0.381 nan 8.210 nan 0.000 0.418 380 G N 0.077 109.045 108.800 0.281 0.000 2.418 380 G HA2 -0.226 3.750 3.960 0.027 0.000 0.217 380 G HA3 -0.226 3.750 3.960 0.027 0.000 0.217 380 G C 1.581 176.640 174.900 0.265 0.000 1.158 380 G CA 0.363 45.604 45.100 0.235 0.000 0.771 380 G HN 0.285 nan 8.290 nan 0.000 0.545 381 Q N 0.439 120.351 119.800 0.187 0.000 2.119 381 Q HA 0.040 4.397 4.340 0.027 0.000 0.201 381 Q C 2.943 179.096 176.000 0.255 0.000 0.972 381 Q CA 1.276 57.177 55.803 0.163 0.000 0.847 381 Q CB -0.592 28.189 28.738 0.072 0.000 0.903 381 Q HN 0.461 nan 8.270 nan 0.000 0.433 382 A N -0.075 122.926 122.820 0.301 0.000 1.898 382 A HA -0.179 4.157 4.320 0.027 0.000 0.216 382 A C 1.877 179.594 177.584 0.222 0.000 1.181 382 A CA 1.218 53.444 52.037 0.316 0.000 0.620 382 A CB -1.078 18.180 19.000 0.430 0.000 0.819 382 A HN 0.529 nan 8.150 nan 0.000 0.442 383 W N 1.032 122.341 121.300 0.014 0.000 2.321 383 W HA -0.236 4.440 4.660 0.026 0.000 0.306 383 W C 2.208 178.587 176.519 -0.235 0.000 1.217 383 W CA 2.369 59.463 57.345 -0.417 0.000 1.257 383 W CB -0.087 29.146 29.460 -0.378 0.000 1.145 383 W HN 0.316 nan 8.180 nan 0.000 0.509 384 K N 0.122 120.542 120.400 0.034 0.000 2.009 384 K HA -0.223 4.114 4.320 0.027 0.000 0.210 384 K C 2.232 178.781 176.600 -0.085 0.000 1.049 384 K CA 2.024 58.259 56.287 -0.086 0.000 0.929 384 K CB -0.685 31.850 32.500 0.057 0.000 0.714 384 K HN 0.131 nan 8.250 nan 0.000 0.440 385 A N 1.401 124.282 122.820 0.102 0.000 1.917 385 A HA -0.202 4.134 4.320 0.027 0.000 0.219 385 A C 2.118 179.617 177.584 -0.141 0.000 1.182 385 A CA 1.862 53.903 52.037 0.006 0.000 0.633 385 A CB -0.711 18.277 19.000 -0.018 0.000 0.819 385 A HN 0.412 nan 8.150 nan 0.000 0.448 386 I N -0.485 119.941 120.570 -0.240 0.000 2.226 386 I HA -0.283 3.904 4.170 0.027 0.000 0.245 386 I C 2.560 178.444 176.117 -0.389 0.000 1.100 386 I CA 1.256 62.367 61.300 -0.316 0.000 1.374 386 I CB -0.353 37.384 38.000 -0.439 0.000 1.057 386 I HN 0.329 nan 8.210 nan 0.000 0.413 387 Q N 0.883 120.338 119.800 -0.576 0.000 2.170 387 Q HA -0.191 4.166 4.340 0.027 0.000 0.203 387 Q C 1.390 177.218 176.000 -0.287 0.000 0.976 387 Q CA 1.366 56.850 55.803 -0.532 0.000 0.858 387 Q CB -0.477 27.809 28.738 -0.752 0.000 0.907 387 Q HN 0.626 nan 8.270 nan 0.000 0.433 388 E N -0.589 119.486 120.200 -0.208 0.000 2.403 388 E HA 0.271 4.637 4.350 0.027 0.000 0.188 388 E C 0.488 177.017 176.600 -0.118 0.000 1.056 388 E CA 0.286 56.614 56.400 -0.120 0.000 0.892 388 E CB 0.247 29.922 29.700 -0.043 0.000 1.049 388 E HN 0.441 nan 8.360 nan 0.000 0.465 389 G N 0.853 109.571 108.800 -0.137 0.000 2.176 389 G HA2 -0.267 3.709 3.960 0.027 0.000 0.232 389 G HA3 -0.267 3.709 3.960 0.027 0.000 0.232 389 G C 0.412 175.250 174.900 -0.103 0.000 0.986 389 G CA -0.087 44.946 45.100 -0.111 0.000 0.643 389 G HN 0.185 nan 8.290 nan 0.000 0.522 390 V N 2.609 122.454 119.914 -0.114 0.000 2.521 390 V HA 0.333 4.470 4.120 0.027 0.000 0.286 390 V C -0.889 175.163 176.094 -0.069 0.000 1.034 390 V CA -0.376 61.866 62.300 -0.097 0.000 1.045 390 V CB 1.147 32.906 31.823 -0.107 0.000 0.974 390 V HN 0.249 nan 8.190 nan 0.000 0.480 391 P HA 0.137 nan 4.420 nan 0.000 0.226 391 P C -0.454 176.813 177.300 -0.055 0.000 1.783 391 P CA -0.349 62.726 63.100 -0.041 0.000 0.980 391 P CB 0.190 31.875 31.700 -0.026 0.000 1.967 392 L N 2.052 123.263 121.223 -0.021 0.000 2.369 392 L HA 0.154 4.510 4.340 0.027 0.000 0.279 392 L C 1.139 177.989 176.870 -0.034 0.000 1.108 392 L CA 0.626 55.465 54.840 -0.002 0.000 0.852 392 L CB 0.526 42.678 42.059 0.156 0.000 1.169 392 L HN -0.122 nan 8.230 nan 0.000 0.452 393 K N 3.875 123.996 120.400 -0.465 0.000 2.354 393 K HA 0.483 4.820 4.320 0.027 0.000 0.194 393 K C 0.475 176.446 176.600 -1.048 0.000 1.038 393 K CA 0.515 56.420 56.287 -0.637 0.000 1.052 393 K CB 0.812 32.843 32.500 -0.781 0.000 0.861 393 K HN 0.744 nan 8.250 nan 0.000 0.535 394 G N 0.151 108.282 108.800 -1.115 0.000 2.523 394 G HA2 0.413 4.389 3.960 0.027 0.000 0.291 394 G HA3 0.413 4.389 3.960 0.027 0.000 0.291 394 G C -2.300 172.340 174.900 -0.434 0.000 1.450 394 G CA -0.631 43.779 45.100 -1.149 0.000 0.790 394 G HN 0.003 nan 8.290 nan 0.000 0.496 395 Y N 0.016 119.984 120.300 -0.553 0.000 2.401 395 Y HA 0.728 5.295 4.550 0.029 0.000 0.330 395 Y C -2.062 173.793 175.900 -0.075 0.000 1.071 395 Y CA -1.564 56.513 58.100 -0.038 0.000 1.049 395 Y CB 1.588 40.131 38.460 0.139 0.000 1.239 395 Y HN 0.452 nan 8.280 nan 0.000 0.437 396 F N 5.660 125.407 119.950 -0.337 0.000 2.449 396 F HA 0.565 5.108 4.527 0.027 0.000 0.342 396 F C -0.471 175.154 175.800 -0.291 0.000 1.127 396 F CA -1.136 56.761 58.000 -0.173 0.000 0.975 396 F CB 1.723 40.659 39.000 -0.106 0.000 1.146 396 F HN 0.232 nan 8.300 nan 0.000 0.444 397 V N 3.803 123.717 119.914 -0.001 0.000 2.488 397 V HA -0.003 4.134 4.120 0.027 0.000 0.277 397 V C -0.374 175.795 176.094 0.126 0.000 1.046 397 V CA -0.643 61.636 62.300 -0.035 0.000 0.986 397 V CB 0.897 32.591 31.823 -0.216 0.000 0.989 397 V HN 0.736 nan 8.190 nan 0.000 0.475 398 W N 5.838 127.174 121.300 0.059 0.000 2.316 398 W HA 0.576 5.246 4.660 0.017 0.000 0.308 398 W C -0.134 176.496 176.519 0.185 0.000 1.106 398 W CA -0.095 57.319 57.345 0.115 0.000 1.262 398 W CB 1.561 31.113 29.460 0.153 0.000 1.233 398 W HN 0.610 nan 8.180 nan 0.000 0.447 399 S N 4.285 119.804 115.700 -0.302 0.000 2.632 399 S HA 0.287 4.773 4.470 0.027 0.000 0.289 399 S C 0.439 174.856 174.600 -0.305 0.000 1.115 399 S CA -0.716 57.044 58.200 -0.734 0.000 0.889 399 S CB 1.522 63.889 63.200 -1.388 0.000 1.116 399 S HN 0.537 nan 8.310 nan 0.000 0.486 400 L N 2.694 123.772 121.223 -0.242 0.000 2.043 400 L HA 0.260 4.617 4.340 0.027 0.000 0.212 400 L C -0.120 176.668 176.870 -0.137 0.000 1.075 400 L CA 2.011 56.777 54.840 -0.122 0.000 0.752 400 L CB -0.410 41.596 42.059 -0.088 0.000 0.891 400 L HN 0.627 nan 8.230 nan 0.000 0.432 401 L N -0.355 120.754 121.223 -0.190 0.000 2.381 401 L HA 0.366 4.722 4.340 0.027 0.000 0.268 401 L C -0.634 176.165 176.870 -0.118 0.000 0.997 401 L CA -1.241 53.518 54.840 -0.136 0.000 0.818 401 L CB 1.510 43.501 42.059 -0.113 0.000 1.310 401 L HN -0.149 nan 8.230 nan 0.000 0.416 402 D N 2.111 122.460 120.400 -0.085 0.000 2.449 402 D HA 0.193 4.849 4.640 0.027 0.000 0.236 402 D C -0.456 175.916 176.300 0.121 0.000 1.149 402 D CA 0.665 54.662 54.000 -0.005 0.000 0.878 402 D CB 0.634 41.355 40.800 -0.132 0.000 1.198 402 D HN 0.661 nan 8.370 nan 0.000 0.446 403 N N -0.769 118.066 118.700 0.225 0.000 3.308 403 N HA 0.215 4.972 4.740 0.027 0.000 0.276 403 N C -1.460 174.156 175.510 0.176 0.000 1.533 403 N CA -0.912 52.290 53.050 0.253 0.000 0.878 403 N CB 0.171 38.689 38.487 0.052 0.000 1.566 403 N HN 0.217 nan 8.380 nan 0.000 0.546 404 F N 0.882 120.716 119.950 -0.194 0.000 2.487 404 F HA 0.292 4.865 4.527 0.077 0.000 0.364 404 F C 0.627 176.020 175.800 -0.678 0.000 1.126 404 F CA -0.247 57.321 58.000 -0.720 0.000 1.135 404 F CB 0.471 39.019 39.000 -0.755 0.000 1.127 404 F HN 0.624 nan 8.300 nan 0.000 0.559 405 E N 7.490 127.170 120.200 -0.867 0.000 2.232 405 E HA 0.185 4.551 4.350 0.027 0.000 0.296 405 E C -0.333 175.839 176.600 -0.713 0.000 1.372 405 E CA -0.179 55.848 56.400 -0.621 0.000 1.527 405 E CB -0.527 29.085 29.700 -0.145 0.000 1.424 405 E HN 0.729 nan 8.360 nan 0.000 0.485 406 W N 0.772 121.476 121.300 -0.994 0.000 1.922 406 W HA -0.465 4.197 4.660 0.003 0.000 0.275 406 W C 1.760 178.030 176.519 -0.415 0.000 1.129 406 W CA 0.717 57.609 57.345 -0.755 0.000 1.077 406 W CB -1.629 27.591 29.460 -0.400 0.000 0.883 406 W HN 0.306 nan 8.180 nan 0.000 0.546 407 A N 0.120 123.204 122.820 0.441 0.000 2.125 407 A HA -0.129 4.208 4.320 0.027 0.000 0.219 407 A C 1.550 179.224 177.584 0.150 0.000 1.156 407 A CA 1.897 54.186 52.037 0.419 0.000 0.671 407 A CB -0.585 18.756 19.000 0.569 0.000 0.794 407 A HN 0.479 nan 8.150 nan 0.000 0.459 408 E N -0.463 119.754 120.200 0.028 0.000 2.481 408 E HA 0.203 4.570 4.350 0.027 0.000 0.195 408 E C 1.464 177.951 176.600 -0.188 0.000 1.047 408 E CA 0.531 56.904 56.400 -0.045 0.000 0.867 408 E CB -0.413 29.270 29.700 -0.028 0.000 0.858 408 E HN 0.633 nan 8.360 nan 0.000 0.513 409 G N 1.478 110.010 108.800 -0.447 0.000 2.574 409 G HA2 -0.358 3.618 3.960 0.027 0.000 0.282 409 G HA3 -0.358 3.618 3.960 0.027 0.000 0.282 409 G C 0.369 174.894 174.900 -0.626 0.000 1.257 409 G CA 0.479 45.197 45.100 -0.635 0.000 0.956 409 G HN 0.319 nan 8.290 nan 0.000 0.560 410 Y N 1.770 121.990 120.300 -0.133 0.000 2.529 410 Y HA 0.218 4.801 4.550 0.056 0.000 0.290 410 Y C 2.986 178.859 175.900 -0.044 0.000 1.177 410 Y CA 1.273 59.291 58.100 -0.138 0.000 1.305 410 Y CB -0.051 38.197 38.460 -0.354 0.000 1.047 410 Y HN 0.610 nan 8.280 nan 0.000 0.522 411 S N -0.798 114.915 115.700 0.022 0.000 2.507 411 S HA -0.033 4.453 4.470 0.027 0.000 0.235 411 S C 0.529 175.124 174.600 -0.008 0.000 0.988 411 S CA 0.430 58.645 58.200 0.024 0.000 0.944 411 S CB -0.082 63.118 63.200 0.000 0.000 0.762 411 S HN 0.004 nan 8.310 nan 0.000 0.526 412 K N 1.827 122.213 120.400 -0.024 0.000 2.450 412 K HA 0.411 4.748 4.320 0.027 0.000 0.257 412 K C -0.991 175.606 176.600 -0.004 0.000 0.953 412 K CA -0.179 56.064 56.287 -0.073 0.000 0.844 412 K CB 1.691 34.138 32.500 -0.089 0.000 1.103 412 K HN 0.243 nan 8.250 nan 0.000 0.429 413 R N 2.506 122.954 120.500 -0.088 0.000 2.215 413 R HA 0.319 4.675 4.340 0.027 0.000 0.336 413 R C 0.144 176.378 176.300 -0.110 0.000 0.996 413 R CA -0.231 55.856 56.100 -0.021 0.000 0.847 413 R CB 0.431 30.714 30.300 -0.028 0.000 1.127 413 R HN 0.495 nan 8.270 nan 0.000 0.465 414 F N 0.371 120.325 119.950 0.006 0.000 2.678 414 F HA 0.227 4.760 4.527 0.010 0.000 0.305 414 F C 1.646 177.429 175.800 -0.027 0.000 1.090 414 F CA -0.313 57.710 58.000 0.037 0.000 1.272 414 F CB 0.818 39.943 39.000 0.209 0.000 1.060 414 F HN 0.593 nan 8.300 nan 0.000 0.576 415 G N 0.922 109.770 108.800 0.080 0.000 2.569 415 G HA2 0.276 4.252 3.960 0.027 0.000 0.249 415 G HA3 0.276 4.252 3.960 0.027 0.000 0.249 415 G C 0.994 175.906 174.900 0.020 0.000 1.216 415 G CA -0.377 44.719 45.100 -0.007 0.000 0.845 415 G HN 0.425 nan 8.290 nan 0.000 0.568 416 I N -1.580 118.987 120.570 -0.005 0.000 3.793 416 I HA 0.315 4.502 4.170 0.027 0.000 0.315 416 I C -0.336 175.762 176.117 -0.031 0.000 1.275 416 I CA -0.110 61.196 61.300 0.010 0.000 1.214 416 I CB 0.157 38.175 38.000 0.030 0.000 1.018 416 I HN 0.006 nan 8.210 nan 0.000 0.439 417 V N 1.216 121.105 119.914 -0.041 0.000 2.531 417 V HA 0.295 4.431 4.120 0.027 0.000 0.301 417 V C -0.914 175.169 176.094 -0.019 0.000 1.034 417 V CA -0.708 61.562 62.300 -0.050 0.000 0.865 417 V CB 1.528 33.304 31.823 -0.077 0.000 0.995 417 V HN 0.190 nan 8.190 nan 0.000 0.424 418 Y N 4.779 125.005 120.300 -0.123 0.000 2.359 418 Y HA 0.522 5.092 4.550 0.033 0.000 0.330 418 Y C -0.119 175.667 175.900 -0.190 0.000 1.143 418 Y CA 0.021 58.039 58.100 -0.137 0.000 1.318 418 Y CB 1.285 39.672 38.460 -0.123 0.000 1.234 418 Y HN 0.409 nan 8.280 nan 0.000 0.522 419 V N 6.487 126.023 119.914 -0.630 0.000 2.378 419 V HA 0.137 4.274 4.120 0.027 0.000 0.288 419 V C -0.581 174.967 176.094 -0.910 0.000 1.016 419 V CA -1.075 60.851 62.300 -0.624 0.000 0.840 419 V CB 1.398 32.821 31.823 -0.666 0.000 0.994 419 V HN 0.706 nan 8.190 nan 0.000 0.431 420 D N 3.595 123.776 120.400 -0.365 0.000 2.352 420 D HA 0.131 4.787 4.640 0.027 0.000 0.245 420 D C 0.473 176.610 176.300 -0.271 0.000 1.224 420 D CA -0.020 53.860 54.000 -0.200 0.000 0.879 420 D CB 0.835 41.658 40.800 0.039 0.000 1.057 420 D HN 0.502 nan 8.370 nan 0.000 0.491 421 Y N 1.571 121.801 120.300 -0.117 0.000 2.421 421 Y HA -0.168 4.407 4.550 0.042 0.000 0.292 421 Y C 2.645 178.481 175.900 -0.106 0.000 1.136 421 Y CA 0.967 58.972 58.100 -0.157 0.000 1.255 421 Y CB -0.366 37.940 38.460 -0.257 0.000 0.991 421 Y HN 0.438 nan 8.280 nan 0.000 0.552 422 S N -1.283 114.453 115.700 0.059 0.000 2.402 422 S HA -0.136 4.350 4.470 0.027 0.000 0.229 422 S C 1.738 176.346 174.600 0.013 0.000 1.021 422 S CA 1.479 59.698 58.200 0.033 0.000 0.974 422 S CB -0.796 62.422 63.200 0.031 0.000 0.800 422 S HN 0.519 nan 8.310 nan 0.000 0.484 423 T N -3.697 110.857 114.554 0.000 0.000 3.004 423 T HA 0.286 4.652 4.350 0.027 0.000 0.266 423 T C 0.481 175.170 174.700 -0.019 0.000 0.986 423 T CA 0.093 62.188 62.100 -0.008 0.000 0.902 423 T CB 0.088 68.950 68.868 -0.010 0.000 1.118 423 T HN 0.145 nan 8.240 nan 0.000 0.522 424 Q N 0.216 119.997 119.800 -0.032 0.000 2.406 424 Q HA -0.175 4.181 4.340 0.027 0.000 0.236 424 Q C 0.072 176.036 176.000 -0.060 0.000 0.799 424 Q CA 0.963 56.738 55.803 -0.048 0.000 1.286 424 Q CB -1.741 26.988 28.738 -0.016 0.000 1.615 424 Q HN 0.770 nan 8.270 nan 0.000 0.621 425 K N 1.292 121.661 120.400 -0.051 0.000 2.451 425 K HA 0.152 4.488 4.320 0.027 0.000 0.280 425 K C -0.135 176.439 176.600 -0.044 0.000 1.020 425 K CA 0.122 56.386 56.287 -0.038 0.000 1.008 425 K CB 0.484 32.974 32.500 -0.018 0.000 0.917 425 K HN -0.087 nan 8.250 nan 0.000 0.478 426 R N 3.747 124.223 120.500 -0.040 0.000 2.312 426 R HA 0.416 4.773 4.340 0.027 0.000 0.311 426 R C -0.685 175.607 176.300 -0.014 0.000 1.004 426 R CA -0.238 55.840 56.100 -0.036 0.000 0.902 426 R CB 0.805 31.074 30.300 -0.052 0.000 1.073 426 R HN 0.518 nan 8.270 nan 0.000 0.457 427 I N 2.889 123.467 120.570 0.014 0.000 2.439 427 I HA 0.237 4.424 4.170 0.027 0.000 0.283 427 I C -0.494 175.590 176.117 -0.054 0.000 1.023 427 I CA -1.123 60.168 61.300 -0.015 0.000 1.100 427 I CB 2.015 39.993 38.000 -0.037 0.000 1.238 427 I HN 0.187 nan 8.210 nan 0.000 0.445 428 V N 7.055 126.889 119.914 -0.134 0.000 2.540 428 V HA 0.034 4.170 4.120 0.027 0.000 0.297 428 V C 0.708 176.611 176.094 -0.318 0.000 1.024 428 V CA -0.116 61.993 62.300 -0.318 0.000 1.105 428 V CB 0.016 31.442 31.823 -0.662 0.000 0.938 428 V HN 0.659 nan 8.190 nan 0.000 0.482 429 K N 3.352 123.626 120.400 -0.210 0.000 2.138 429 K HA 0.181 4.517 4.320 0.027 0.000 0.251 429 K C 0.604 177.165 176.600 -0.064 0.000 1.015 429 K CA -0.701 55.526 56.287 -0.101 0.000 0.917 429 K CB 0.494 32.983 32.500 -0.018 0.000 1.021 429 K HN 0.505 nan 8.250 nan 0.000 0.485 430 D N 0.602 121.046 120.400 0.073 0.000 2.149 430 D HA -0.177 4.480 4.640 0.027 0.000 0.198 430 D C 1.922 178.362 176.300 0.234 0.000 0.990 430 D CA 1.796 55.933 54.000 0.229 0.000 0.839 430 D CB -0.283 40.636 40.800 0.198 0.000 0.948 430 D HN 0.573 nan 8.370 nan 0.000 0.460 431 S N -0.314 115.471 115.700 0.142 0.000 2.382 431 S HA -0.104 4.382 4.470 0.027 0.000 0.228 431 S C 2.244 177.029 174.600 0.308 0.000 1.027 431 S CA 1.333 59.656 58.200 0.205 0.000 0.991 431 S CB -0.932 62.333 63.200 0.109 0.000 0.823 431 S HN 0.279 nan 8.310 nan 0.000 0.469 432 G N 0.124 109.000 108.800 0.127 0.000 2.402 432 G HA2 -0.079 3.897 3.960 0.027 0.000 0.216 432 G HA3 -0.079 3.897 3.960 0.027 0.000 0.216 432 G C 1.202 176.168 174.900 0.110 0.000 1.162 432 G CA 0.751 45.897 45.100 0.076 0.000 0.777 432 G HN 0.540 nan 8.290 nan 0.000 0.539 433 Y N -0.785 119.616 120.300 0.168 0.000 2.181 433 Y HA -0.060 4.508 4.550 0.029 0.000 0.288 433 Y C 2.457 178.440 175.900 0.137 0.000 1.146 433 Y CA 0.566 58.736 58.100 0.116 0.000 1.164 433 Y CB -0.814 37.703 38.460 0.095 0.000 0.982 433 Y HN 0.416 nan 8.280 nan 0.000 0.515 434 W N -0.654 120.765 121.300 0.199 0.000 2.358 434 W HA -0.315 4.362 4.660 0.028 0.000 0.303 434 W C 2.315 178.893 176.519 0.098 0.000 1.208 434 W CA 1.957 59.374 57.345 0.120 0.000 1.274 434 W CB -0.861 28.670 29.460 0.118 0.000 1.138 434 W HN 0.161 nan 8.180 nan 0.000 0.515 435 Y N 1.803 122.181 120.300 0.129 0.000 2.200 435 Y HA -0.199 4.369 4.550 0.030 0.000 0.290 435 Y C 2.928 178.645 175.900 -0.305 0.000 1.137 435 Y CA 2.294 60.298 58.100 -0.160 0.000 1.163 435 Y CB -1.065 37.488 38.460 0.155 0.000 0.988 435 Y HN 0.070 nan 8.280 nan 0.000 0.518 436 S N -0.165 115.435 115.700 -0.168 0.000 2.387 436 S HA -0.275 4.211 4.470 0.027 0.000 0.230 436 S C 1.982 176.369 174.600 -0.356 0.000 1.035 436 S CA 1.722 59.773 58.200 -0.248 0.000 1.014 436 S CB -0.910 62.264 63.200 -0.044 0.000 0.836 436 S HN 0.595 nan 8.310 nan 0.000 0.466 437 N N 1.287 119.779 118.700 -0.345 0.000 2.171 437 N HA -0.027 4.729 4.740 0.027 0.000 0.184 437 N C 1.583 176.759 175.510 -0.557 0.000 1.021 437 N CA 1.455 54.280 53.050 -0.374 0.000 0.854 437 N CB -0.640 37.663 38.487 -0.308 0.000 0.994 437 N HN 0.313 nan 8.380 nan 0.000 0.426 438 V N 0.001 119.420 119.914 -0.826 0.000 2.282 438 V HA -0.235 3.902 4.120 0.027 0.000 0.249 438 V C 2.312 177.727 176.094 -1.131 0.000 1.057 438 V CA 1.605 63.299 62.300 -1.010 0.000 1.032 438 V CB -0.652 30.408 31.823 -1.271 0.000 0.645 438 V HN 0.178 nan 8.190 nan 0.000 0.447 439 V N -0.243 118.954 119.914 -1.196 0.000 2.295 439 V HA -0.276 3.860 4.120 0.027 0.000 0.246 439 V C 2.650 178.404 176.094 -0.567 0.000 1.049 439 V CA 2.363 63.990 62.300 -1.120 0.000 1.024 439 V CB -0.831 30.521 31.823 -0.786 0.000 0.648 439 V HN 0.561 nan 8.190 nan 0.000 0.447 440 K N 0.409 120.560 120.400 -0.416 0.000 2.063 440 K HA -0.182 4.155 4.320 0.027 0.000 0.208 440 K C 1.773 178.253 176.600 -0.200 0.000 1.048 440 K CA 1.910 58.054 56.287 -0.239 0.000 0.928 440 K CB -0.788 31.593 32.500 -0.197 0.000 0.713 440 K HN 0.684 nan 8.250 nan 0.000 0.442 441 N N 1.016 119.557 118.700 -0.264 0.000 2.521 441 N HA -0.018 4.738 4.740 0.027 0.000 0.188 441 N C 0.457 175.892 175.510 -0.125 0.000 1.146 441 N CA 0.788 53.726 53.050 -0.187 0.000 0.893 441 N CB -0.594 37.762 38.487 -0.218 0.000 0.975 441 N HN 0.517 nan 8.380 nan 0.000 0.451 442 N N 0.101 118.709 118.700 -0.153 0.000 2.727 442 N HA -0.187 4.569 4.740 0.027 0.000 0.249 442 N C 0.036 175.638 175.510 0.154 0.000 1.048 442 N CA 1.146 54.253 53.050 0.096 0.000 0.714 442 N CB -1.082 37.553 38.487 0.247 0.000 0.959 442 N HN 0.539 nan 8.380 nan 0.000 0.544 443 G N -2.156 106.545 108.800 -0.164 0.000 2.352 443 G HA2 0.249 4.225 3.960 0.027 0.000 0.283 443 G HA3 0.249 4.225 3.960 0.027 0.000 0.283 443 G C -1.276 173.501 174.900 -0.205 0.000 1.308 443 G CA -0.480 44.617 45.100 -0.006 0.000 0.892 443 G HN 0.243 nan 8.290 nan 0.000 0.504 444 L N 0.365 121.525 121.223 -0.106 0.000 2.399 444 L HA 0.599 4.956 4.340 0.027 0.000 0.265 444 L C 0.158 176.943 176.870 -0.142 0.000 1.089 444 L CA -0.407 54.351 54.840 -0.137 0.000 0.802 444 L CB 1.024 43.050 42.059 -0.054 0.000 1.180 444 L HN 0.881 nan 8.230 nan 0.000 0.454 445 E N 1.047 121.189 120.200 -0.096 0.000 3.179 445 E HA -0.195 4.171 4.350 0.027 0.000 0.148 445 E C -0.662 175.880 176.600 -0.096 0.000 1.916 445 E CA 0.139 56.494 56.400 -0.075 0.000 0.709 445 E CB -1.155 28.497 29.700 -0.079 0.000 1.081 445 E HN 0.624 nan 8.360 nan 0.000 0.351 446 D N 0.000 120.340 120.400 -0.100 0.000 6.856 446 D HA 0.000 4.656 4.640 0.027 0.000 0.175 446 D CA 0.000 53.937 54.000 -0.105 0.000 0.868 446 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 446 D HN 0.000 nan 8.370 nan 0.000 0.683