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 2wbg_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 EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE 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 0.000 175.876 176.094 -0.363 0.000 1.182 3 V CA 0.000 62.182 62.300 -0.197 0.000 1.235 3 V CB 0.000 31.752 31.823 -0.118 0.000 1.184 4 K N 2.102 122.224 120.400 -0.462 0.000 2.626 4 K HA 0.541 5.745 4.320 1.474 0.000 0.223 4 K C -0.906 175.479 176.600 -0.358 0.000 0.992 4 K CA -0.649 55.066 56.287 -0.953 0.000 1.024 4 K CB 1.872 33.422 32.500 -1.583 0.000 1.225 4 K HN 0.705 nan 8.250 nan 0.000 0.498 5 K N 1.806 122.209 120.400 0.004 0.000 2.205 5 K HA 0.336 5.541 4.320 1.474 0.000 0.279 5 K C -0.715 176.096 176.600 0.352 0.000 1.027 5 K CA -0.255 56.161 56.287 0.216 0.000 0.932 5 K CB 0.447 33.038 32.500 0.152 0.000 1.032 5 K HN 0.129 nan 8.250 nan 0.000 0.466 6 F N 3.784 123.840 119.950 0.176 0.000 2.380 6 F HA 0.364 5.771 4.527 1.468 0.000 0.319 6 F C -1.484 174.344 175.800 0.046 0.000 1.113 6 F CA -2.102 55.921 58.000 0.037 0.000 1.056 6 F CB 0.289 39.118 39.000 -0.285 0.000 1.289 6 F HN 0.516 nan 8.300 nan 0.000 0.515 7 P HA -0.034 nan 4.420 nan 0.000 0.267 7 P C -0.917 176.507 177.300 0.206 0.000 1.201 7 P CA -0.137 63.045 63.100 0.137 0.000 0.775 7 P CB 0.327 32.109 31.700 0.137 0.000 0.854 8 E N 1.536 121.823 120.200 0.146 0.000 2.465 8 E HA 0.240 5.475 4.350 1.474 0.000 0.260 8 E C 1.200 177.890 176.600 0.148 0.000 0.980 8 E CA 1.099 57.583 56.400 0.139 0.000 0.927 8 E CB -0.756 29.001 29.700 0.094 0.000 0.934 8 E HN 0.716 nan 8.360 nan 0.000 0.459 9 G N 3.604 112.495 108.800 0.152 0.000 2.184 9 G HA2 -0.337 4.508 3.960 1.474 0.000 0.264 9 G HA3 -0.337 4.508 3.960 1.474 0.000 0.264 9 G C 0.101 175.072 174.900 0.119 0.000 0.975 9 G CA 0.020 45.193 45.100 0.122 0.000 0.642 9 G HN 0.586 nan 8.290 nan 0.000 0.536 10 F N 1.255 121.203 119.950 -0.003 0.000 2.608 10 F HA 0.469 5.877 4.527 1.468 0.000 0.380 10 F C 0.871 176.505 175.800 -0.276 0.000 1.083 10 F CA -0.047 57.865 58.000 -0.147 0.000 1.266 10 F CB 0.357 39.255 39.000 -0.171 0.000 1.076 10 F HN 0.072 nan 8.300 nan 0.000 0.574 11 L N 6.727 127.445 121.223 -0.842 0.000 2.257 11 L HA 0.183 5.407 4.340 1.474 0.000 0.290 11 L C -1.093 175.302 176.870 -0.792 0.000 1.044 11 L CA -0.476 54.019 54.840 -0.575 0.000 0.810 11 L CB 0.559 42.404 42.059 -0.357 0.000 1.193 11 L HN 0.650 nan 8.230 nan 0.000 0.425 12 W N 3.117 124.277 121.300 -0.233 0.000 2.361 12 W HA 0.627 6.169 4.660 1.469 0.000 0.309 12 W C 0.592 176.953 176.519 -0.264 0.000 1.122 12 W CA -0.321 56.933 57.345 -0.152 0.000 1.208 12 W CB 1.769 31.148 29.460 -0.136 0.000 1.246 12 W HN 0.476 nan 8.180 nan 0.000 0.490 13 G N 0.940 109.634 108.800 -0.177 0.000 2.818 13 G HA2 0.765 5.610 3.960 1.474 0.000 0.286 13 G HA3 0.765 5.610 3.960 1.474 0.000 0.286 13 G C -1.304 173.696 174.900 0.166 0.000 1.364 13 G CA -0.917 44.004 45.100 -0.299 0.000 0.938 13 G HN 0.657 nan 8.290 nan 0.000 0.490 14 V N -3.480 116.628 119.914 0.323 0.000 3.078 14 V HA 0.975 5.980 4.120 1.474 0.000 0.311 14 V C -0.186 176.157 176.094 0.416 0.000 1.138 14 V CA -0.799 61.689 62.300 0.312 0.000 1.007 14 V CB 1.292 33.241 31.823 0.210 0.000 1.045 14 V HN 1.814 nan 8.190 nan 0.000 0.432 15 A N 1.922 124.864 122.820 0.204 0.000 2.435 15 A HA 1.046 6.251 4.320 1.474 0.000 0.304 15 A C -0.117 177.308 177.584 -0.265 0.000 1.064 15 A CA -0.019 52.085 52.037 0.111 0.000 0.727 15 A CB 1.983 21.136 19.000 0.254 0.000 1.284 15 A HN 1.993 nan 8.150 nan 0.000 0.415 16 T N -1.932 112.514 114.554 -0.181 0.000 2.778 16 T HA 0.899 6.133 4.350 1.474 0.000 0.293 16 T C -0.429 174.236 174.700 -0.059 0.000 1.144 16 T CA -0.163 61.727 62.100 -0.350 0.000 1.010 16 T CB 1.521 70.307 68.868 -0.137 0.000 1.325 16 T HN 2.203 nan 8.240 nan 0.000 0.515 17 A N 0.402 123.178 122.820 -0.074 0.000 2.498 17 A HA 0.737 5.941 4.320 1.474 0.000 0.298 17 A C 1.158 178.725 177.584 -0.029 0.000 1.075 17 A CA -0.138 51.766 52.037 -0.222 0.000 0.714 17 A CB 1.387 19.915 19.000 -0.786 0.000 1.299 17 A HN 1.431 nan 8.150 nan 0.000 0.407 18 S N 0.705 116.474 115.700 0.116 0.000 2.353 18 S HA -0.268 5.086 4.470 1.474 0.000 0.222 18 S C 1.680 176.400 174.600 0.200 0.000 1.035 18 S CA 2.122 60.484 58.200 0.270 0.000 1.025 18 S CB -0.818 62.628 63.200 0.410 0.000 0.902 18 S HN 0.947 nan 8.310 nan 0.000 0.440 19 Y N 2.514 122.858 120.300 0.073 0.000 2.373 19 Y HA 0.029 5.463 4.550 1.473 0.000 0.293 19 Y C 2.571 178.357 175.900 -0.189 0.000 1.129 19 Y CA 1.383 59.480 58.100 -0.005 0.000 1.226 19 Y CB -0.383 38.134 38.460 0.095 0.000 1.000 19 Y HN 0.353 nan 8.280 nan 0.000 0.549 20 Q N -0.403 119.250 119.800 -0.245 0.000 2.297 20 Q HA -0.032 5.192 4.340 1.474 0.000 0.204 20 Q C 1.857 177.778 176.000 -0.131 0.000 0.962 20 Q CA 1.681 57.303 55.803 -0.303 0.000 0.879 20 Q CB 0.110 28.637 28.738 -0.353 0.000 0.947 20 Q HN 0.759 nan 8.270 nan 0.000 0.462 21 I N -4.328 116.191 120.570 -0.085 0.000 4.433 21 I HA 0.158 5.212 4.170 1.474 0.000 0.322 21 I C 1.476 177.643 176.117 0.084 0.000 1.284 21 I CA 0.029 61.327 61.300 -0.004 0.000 1.269 21 I CB 0.239 38.189 38.000 -0.084 0.000 1.219 21 I HN -0.126 nan 8.210 nan 0.000 0.436 22 E N 2.453 122.708 120.200 0.091 0.000 2.072 22 E HA 0.181 5.416 4.350 1.474 0.000 0.190 22 E C 1.398 178.050 176.600 0.087 0.000 0.982 22 E CA 0.877 57.401 56.400 0.206 0.000 0.803 22 E CB -0.193 29.641 29.700 0.224 0.000 0.755 22 E HN 0.640 nan 8.360 nan 0.000 0.453 23 G N 0.695 109.451 108.800 -0.074 0.000 2.749 23 G HA2 -0.335 4.510 3.960 1.474 0.000 0.242 23 G HA3 -0.335 4.510 3.960 1.474 0.000 0.242 23 G C 0.118 174.916 174.900 -0.170 0.000 1.364 23 G CA -0.171 44.859 45.100 -0.118 0.000 0.888 23 G HN 0.280 nan 8.290 nan 0.000 0.566 24 S N -0.310 115.285 115.700 -0.174 0.000 3.550 24 S HA -0.163 5.191 4.470 1.474 0.000 0.372 24 S C -0.417 173.952 174.600 -0.385 0.000 0.966 24 S CA 1.358 59.372 58.200 -0.309 0.000 1.229 24 S CB -0.749 62.152 63.200 -0.498 0.000 0.917 24 S HN 0.979 nan 8.310 nan 0.000 0.496 25 P HA -0.026 nan 4.420 nan 0.000 0.222 25 P C 0.891 178.074 177.300 -0.195 0.000 1.147 25 P CA 0.911 63.938 63.100 -0.122 0.000 0.790 25 P CB 0.056 31.795 31.700 0.064 0.000 0.780 26 L N -1.714 119.368 121.223 -0.235 0.000 2.728 26 L HA 0.335 5.560 4.340 1.474 0.000 0.238 26 L C 1.080 177.839 176.870 -0.185 0.000 1.143 26 L CA -0.583 54.128 54.840 -0.215 0.000 0.937 26 L CB -0.111 41.809 42.059 -0.230 0.000 1.225 26 L HN -0.173 nan 8.230 nan 0.000 0.507 27 A N 0.014 122.674 122.820 -0.268 0.000 2.445 27 A HA 0.144 5.348 4.320 1.474 0.000 0.242 27 A C 0.479 177.991 177.584 -0.121 0.000 1.075 27 A CA 0.023 51.927 52.037 -0.221 0.000 0.777 27 A CB 0.021 18.778 19.000 -0.404 0.000 1.013 27 A HN 0.513 nan 8.150 nan 0.000 0.493 28 D N 0.485 120.872 120.400 -0.022 0.000 2.723 28 D HA -0.183 5.342 4.640 1.474 0.000 0.236 28 D C 0.949 177.267 176.300 0.030 0.000 1.138 28 D CA 2.263 56.285 54.000 0.038 0.000 0.676 28 D CB -1.535 39.334 40.800 0.115 0.000 1.069 28 D HN 1.980 nan 8.370 nan 0.000 0.430 29 G N -1.341 107.461 108.800 0.003 0.000 2.148 29 G HA2 -0.134 4.710 3.960 1.474 0.000 0.254 29 G HA3 -0.134 4.710 3.960 1.474 0.000 0.254 29 G C 0.550 175.456 174.900 0.010 0.000 0.981 29 G CA 0.766 45.872 45.100 0.010 0.000 0.670 29 G HN 1.246 nan 8.290 nan 0.000 0.528 30 A N 0.025 122.838 122.820 -0.013 0.000 2.445 30 A HA 0.675 5.879 4.320 1.474 0.000 0.242 30 A C 1.221 178.791 177.584 -0.024 0.000 1.075 30 A CA 0.963 53.000 52.037 -0.000 0.000 0.777 30 A CB 0.428 19.410 19.000 -0.029 0.000 1.013 30 A HN 1.763 nan 8.150 nan 0.000 0.493 31 G N 0.570 109.371 108.800 0.002 0.000 2.504 31 G HA2 0.496 5.340 3.960 1.474 0.000 0.288 31 G HA3 0.496 5.340 3.960 1.474 0.000 0.288 31 G C 0.169 175.049 174.900 -0.034 0.000 1.182 31 G CA -0.881 44.208 45.100 -0.019 0.000 0.894 31 G HN 0.746 nan 8.290 nan 0.000 0.521 32 M N 0.882 120.452 119.600 -0.050 0.000 2.248 32 M HA 0.208 5.573 4.480 1.474 0.000 0.337 32 M C 0.927 177.273 176.300 0.076 0.000 1.121 32 M CA -0.014 55.247 55.300 -0.066 0.000 1.155 32 M CB 1.020 33.545 32.600 -0.125 0.000 1.514 32 M HN 0.633 nan 8.290 nan 0.000 0.452 33 S N 1.995 117.774 115.700 0.131 0.000 2.722 33 S HA 0.475 5.830 4.470 1.474 0.000 0.292 33 S C 0.856 175.594 174.600 0.229 0.000 1.135 33 S CA -1.017 57.298 58.200 0.192 0.000 1.003 33 S CB 0.808 64.142 63.200 0.223 0.000 1.067 33 S HN 0.794 nan 8.310 nan 0.000 0.546 34 I N -3.079 117.630 120.570 0.231 0.000 2.830 34 I HA 0.124 5.178 4.170 1.474 0.000 0.263 34 I C 1.474 177.596 176.117 0.008 0.000 1.230 34 I CA 0.620 62.027 61.300 0.178 0.000 1.480 34 I CB -0.343 37.708 38.000 0.084 0.000 1.095 34 I HN 0.618 nan 8.210 nan 0.000 0.455 35 W N 1.034 122.331 121.300 -0.005 0.000 2.476 35 W HA -0.037 5.507 4.660 1.474 0.000 0.281 35 W C 2.672 179.118 176.519 -0.122 0.000 1.230 35 W CA 1.397 58.647 57.345 -0.158 0.000 1.287 35 W CB -0.295 28.814 29.460 -0.585 0.000 1.108 35 W HN 0.285 nan 8.180 nan 0.000 0.567 36 H N -0.095 119.011 119.070 0.060 0.000 2.321 36 H HA -0.180 5.260 4.556 1.474 0.000 0.300 36 H C 2.383 177.837 175.328 0.210 0.000 1.087 36 H CA 3.020 59.220 56.048 0.253 0.000 1.319 36 H CB -0.349 29.512 29.762 0.166 0.000 1.379 36 H HN -0.013 nan 8.280 nan 0.000 0.501 37 T N -2.183 112.404 114.554 0.055 0.000 2.857 37 T HA -0.169 5.065 4.350 1.474 0.000 0.266 37 T C 1.993 176.701 174.700 0.013 0.000 1.048 37 T CA 1.054 63.097 62.100 -0.095 0.000 1.139 37 T CB -0.829 67.859 68.868 -0.301 0.000 0.874 37 T HN 0.296 nan 8.240 nan 0.000 0.455 38 F N 3.364 123.245 119.950 -0.115 0.000 2.075 38 F HA -0.089 5.323 4.527 1.475 0.000 0.297 38 F C 2.749 178.516 175.800 -0.056 0.000 1.113 38 F CA 1.760 59.656 58.000 -0.172 0.000 1.218 38 F CB -0.583 38.127 39.000 -0.483 0.000 0.984 38 F HN 0.334 nan 8.300 nan 0.000 0.472 39 S N -1.508 114.279 115.700 0.146 0.000 2.453 39 S HA -0.186 5.169 4.470 1.474 0.000 0.231 39 S C 1.758 176.284 174.600 -0.124 0.000 1.005 39 S CA 1.091 59.369 58.200 0.130 0.000 0.949 39 S CB -0.993 62.466 63.200 0.432 0.000 0.774 39 S HN 0.550 nan 8.310 nan 0.000 0.510 40 H N 1.245 120.238 119.070 -0.128 0.000 2.543 40 H HA 0.214 5.654 4.556 1.475 0.000 0.269 40 H C -0.204 175.035 175.328 -0.148 0.000 1.005 40 H CA 0.570 56.517 56.048 -0.168 0.000 1.146 40 H CB -0.002 29.584 29.762 -0.294 0.000 1.353 40 H HN 0.381 nan 8.280 nan 0.000 0.595 41 T N 3.283 117.767 114.554 -0.117 0.000 2.749 41 T HA 0.225 5.459 4.350 1.474 0.000 0.287 41 T C -2.300 172.305 174.700 -0.160 0.000 0.970 41 T CA -1.438 60.578 62.100 -0.139 0.000 0.980 41 T CB 1.875 70.625 68.868 -0.197 0.000 0.924 41 T HN 0.065 nan 8.240 nan 0.000 0.456 42 P HA 0.247 nan 4.420 nan 0.000 0.266 42 P C 1.102 178.341 177.300 -0.102 0.000 1.195 42 P CA 0.762 63.811 63.100 -0.085 0.000 0.768 42 P CB 0.364 32.034 31.700 -0.050 0.000 0.838 43 G N 2.480 111.230 108.800 -0.084 0.000 2.199 43 G HA2 -0.272 4.572 3.960 1.474 0.000 0.254 43 G HA3 -0.272 4.572 3.960 1.474 0.000 0.254 43 G C 1.110 175.949 174.900 -0.103 0.000 0.982 43 G CA 0.080 45.136 45.100 -0.072 0.000 0.632 43 G HN 0.502 nan 8.290 nan 0.000 0.529 44 N N -0.384 118.192 118.700 -0.206 0.000 2.405 44 N HA 0.245 5.869 4.740 1.474 0.000 0.175 44 N C 0.402 175.868 175.510 -0.073 0.000 1.051 44 N CA 1.201 54.059 53.050 -0.321 0.000 0.899 44 N CB 0.660 38.515 38.487 -1.052 0.000 1.000 44 N HN 0.414 nan 8.380 nan 0.000 0.451 45 V N 1.490 121.401 119.914 -0.006 0.000 2.638 45 V HA 0.222 5.227 4.120 1.474 0.000 0.306 45 V C -0.028 176.104 176.094 0.063 0.000 1.052 45 V CA -1.245 61.127 62.300 0.120 0.000 0.885 45 V CB 2.592 34.561 31.823 0.243 0.000 0.999 45 V HN -0.057 nan 8.190 nan 0.000 0.424 46 K N 3.861 124.291 120.400 0.050 0.000 2.530 46 K HA -0.009 5.196 4.320 1.474 0.000 0.280 46 K C 0.658 177.277 176.600 0.032 0.000 1.004 46 K CA 0.527 56.831 56.287 0.029 0.000 1.071 46 K CB -0.052 32.456 32.500 0.013 0.000 0.876 46 K HN 0.769 nan 8.250 nan 0.000 0.487 47 N N 0.955 119.673 118.700 0.030 0.000 2.778 47 N HA -0.201 5.424 4.740 1.474 0.000 0.249 47 N C 0.638 176.170 175.510 0.037 0.000 1.069 47 N CA 1.344 54.416 53.050 0.035 0.000 0.831 47 N CB -1.359 37.157 38.487 0.048 0.000 1.142 47 N HN 1.044 nan 8.380 nan 0.000 0.573 48 G N -0.180 108.638 108.800 0.029 0.000 2.179 48 G HA2 -0.317 4.527 3.960 1.474 0.000 0.257 48 G HA3 -0.317 4.527 3.960 1.474 0.000 0.257 48 G C -0.260 174.664 174.900 0.040 0.000 1.010 48 G CA 0.584 45.692 45.100 0.013 0.000 0.736 48 G HN 0.514 nan 8.290 nan 0.000 0.513 49 D N 0.726 121.193 120.400 0.113 0.000 2.423 49 D HA 0.510 6.034 4.640 1.474 0.000 0.238 49 D C 1.191 177.649 176.300 0.262 0.000 1.142 49 D CA 1.339 55.471 54.000 0.219 0.000 0.884 49 D CB 1.129 42.069 40.800 0.234 0.000 1.199 49 D HN 0.587 nan 8.370 nan 0.000 0.438 50 T N -2.604 112.035 114.554 0.142 0.000 2.831 50 T HA 0.601 5.836 4.350 1.474 0.000 0.287 50 T C 0.866 175.302 174.700 -0.440 0.000 1.070 50 T CA -0.876 61.160 62.100 -0.106 0.000 1.010 50 T CB 1.467 70.176 68.868 -0.265 0.000 1.264 50 T HN 0.164 nan 8.240 nan 0.000 0.532 51 G N -0.315 108.091 108.800 -0.658 0.000 3.383 51 G HA2 0.187 5.032 3.960 1.474 0.000 0.251 51 G HA3 0.187 5.032 3.960 1.474 0.000 0.251 51 G C 0.457 175.096 174.900 -0.435 0.000 1.203 51 G CA -0.211 44.268 45.100 -1.034 0.000 0.852 51 G HN 0.709 nan 8.290 nan 0.000 0.531 52 D N 0.114 120.441 120.400 -0.122 0.000 2.144 52 D HA -0.091 5.434 4.640 1.474 0.000 0.199 52 D C 2.388 178.653 176.300 -0.058 0.000 0.984 52 D CA 0.958 54.964 54.000 0.011 0.000 0.834 52 D CB 0.388 41.247 40.800 0.098 0.000 0.955 52 D HN 0.279 nan 8.370 nan 0.000 0.465 53 V N -0.682 119.181 119.914 -0.084 0.000 2.996 53 V HA 0.371 5.375 4.120 1.474 0.000 0.235 53 V C 1.313 177.356 176.094 -0.084 0.000 1.205 53 V CA 0.591 62.845 62.300 -0.076 0.000 1.225 53 V CB -0.082 31.695 31.823 -0.077 0.000 0.995 53 V HN 0.295 nan 8.190 nan 0.000 0.484 54 A N 0.266 123.011 122.820 -0.124 0.000 5.391 54 A HA -0.383 4.821 4.320 1.474 0.000 0.315 54 A C 1.421 179.011 177.584 0.010 0.000 1.874 54 A CA 1.933 53.945 52.037 -0.042 0.000 0.714 54 A CB -2.025 16.965 19.000 -0.018 0.000 1.335 54 A HN 0.672 nan 8.150 nan 0.000 0.382 55 C N -0.057 119.318 119.300 0.127 0.000 2.791 55 C HA 0.467 5.812 4.460 1.474 0.000 0.270 55 C C 1.040 176.110 174.990 0.134 0.000 1.257 55 C CA 1.012 60.131 59.018 0.168 0.000 1.699 55 C CB -1.025 26.806 27.740 0.153 0.000 1.904 55 C HN 1.109 nan 8.230 nan 0.000 0.603 56 D N 0.263 120.732 120.400 0.115 0.000 2.811 56 D HA -0.275 5.250 4.640 1.474 0.000 0.231 56 D C 0.661 177.083 176.300 0.204 0.000 1.157 56 D CA 1.098 55.173 54.000 0.125 0.000 0.716 56 D CB -1.611 39.234 40.800 0.075 0.000 1.077 56 D HN 0.747 nan 8.370 nan 0.000 0.428 57 H N -1.449 117.714 119.070 0.155 0.000 2.489 57 H HA -0.136 5.306 4.556 1.476 0.000 0.293 57 H C 1.697 177.265 175.328 0.400 0.000 1.066 57 H CA 2.007 58.196 56.048 0.236 0.000 1.305 57 H CB -0.190 29.709 29.762 0.229 0.000 1.386 57 H HN 0.445 nan 8.280 nan 0.000 0.551 58 Y N 0.763 121.196 120.300 0.222 0.000 2.193 58 Y HA -0.254 5.180 4.550 1.474 0.000 0.285 58 Y C 1.603 177.646 175.900 0.239 0.000 1.166 58 Y CA 2.016 60.138 58.100 0.036 0.000 1.181 58 Y CB -0.107 38.229 38.460 -0.206 0.000 0.976 58 Y HN 0.384 nan 8.280 nan 0.000 0.520 59 N N -0.842 117.990 118.700 0.221 0.000 2.368 59 N HA 0.066 5.690 4.740 1.474 0.000 0.178 59 N C 0.999 176.502 175.510 -0.012 0.000 1.076 59 N CA 0.454 53.578 53.050 0.122 0.000 0.889 59 N CB 0.134 38.672 38.487 0.085 0.000 1.040 59 N HN 0.388 nan 8.380 nan 0.000 0.463 60 R N 0.592 121.068 120.500 -0.040 0.000 2.472 60 R HA 0.135 5.360 4.340 1.474 0.000 0.279 60 R C 1.605 177.683 176.300 -0.371 0.000 0.953 60 R CA -0.297 55.679 56.100 -0.206 0.000 1.088 60 R CB -0.009 30.247 30.300 -0.073 0.000 1.197 60 R HN 0.314 nan 8.270 nan 0.000 0.536 61 W N 1.893 122.927 121.300 -0.443 0.000 2.308 61 W HA -0.237 5.307 4.660 1.473 0.000 0.301 61 W C 1.212 177.526 176.519 -0.340 0.000 1.220 61 W CA 1.012 57.919 57.345 -0.729 0.000 1.240 61 W CB -0.705 28.284 29.460 -0.786 0.000 1.142 61 W HN 0.027 nan 8.180 nan 0.000 0.521 62 K N 1.537 121.146 120.400 -1.319 0.000 2.026 62 K HA -0.269 4.936 4.320 1.474 0.000 0.208 62 K C 2.325 178.639 176.600 -0.478 0.000 1.048 62 K CA 2.116 57.796 56.287 -1.012 0.000 0.929 62 K CB -0.531 31.161 32.500 -1.347 0.000 0.713 62 K HN 0.239 nan 8.250 nan 0.000 0.439 63 E N 0.357 120.303 120.200 -0.424 0.000 2.085 63 E HA -0.244 4.991 4.350 1.474 0.000 0.194 63 E C 1.212 177.711 176.600 -0.168 0.000 0.994 63 E CA 1.792 58.045 56.400 -0.244 0.000 0.801 63 E CB -0.040 29.542 29.700 -0.196 0.000 0.743 63 E HN 0.325 nan 8.360 nan 0.000 0.453 64 D N 0.652 120.970 120.400 -0.137 0.000 2.117 64 D HA -0.118 5.406 4.640 1.474 0.000 0.198 64 D C 2.138 178.363 176.300 -0.125 0.000 0.982 64 D CA 1.020 54.982 54.000 -0.063 0.000 0.828 64 D CB -0.234 40.638 40.800 0.121 0.000 0.967 64 D HN 0.336 nan 8.370 nan 0.000 0.464 65 I N 1.157 121.647 120.570 -0.133 0.000 2.264 65 I HA -0.249 4.805 4.170 1.474 0.000 0.248 65 I C 2.184 178.226 176.117 -0.125 0.000 1.111 65 I CA 1.166 62.372 61.300 -0.157 0.000 1.382 65 I CB -0.221 37.732 38.000 -0.078 0.000 1.060 65 I HN 0.003 nan 8.210 nan 0.000 0.418 66 E N 0.837 120.962 120.200 -0.125 0.000 2.110 66 E HA -0.195 5.039 4.350 1.474 0.000 0.193 66 E C 2.280 178.831 176.600 -0.082 0.000 0.988 66 E CA 1.140 57.480 56.400 -0.100 0.000 0.804 66 E CB -0.053 29.578 29.700 -0.115 0.000 0.745 66 E HN 0.502 nan 8.360 nan 0.000 0.458 67 I N 0.958 121.474 120.570 -0.090 0.000 2.163 67 I HA -0.304 4.750 4.170 1.474 0.000 0.243 67 I C 2.325 178.402 176.117 -0.067 0.000 1.085 67 I CA 1.145 62.401 61.300 -0.074 0.000 1.347 67 I CB -0.288 37.663 38.000 -0.081 0.000 1.044 67 I HN 0.118 nan 8.210 nan 0.000 0.408 68 I N 0.548 121.063 120.570 -0.092 0.000 2.163 68 I HA -0.342 4.713 4.170 1.474 0.000 0.243 68 I C 2.659 178.753 176.117 -0.038 0.000 1.085 68 I CA 1.709 62.967 61.300 -0.071 0.000 1.347 68 I CB -0.543 37.377 38.000 -0.132 0.000 1.044 68 I HN 0.328 nan 8.210 nan 0.000 0.408 69 E N 1.672 121.845 120.200 -0.045 0.000 2.049 69 E HA -0.327 4.908 4.350 1.474 0.000 0.198 69 E C 2.271 178.856 176.600 -0.024 0.000 1.007 69 E CA 1.784 58.168 56.400 -0.028 0.000 0.809 69 E CB -0.091 29.591 29.700 -0.031 0.000 0.749 69 E HN 0.325 nan 8.360 nan 0.000 0.450 70 K N 0.274 120.658 120.400 -0.027 0.000 2.103 70 K HA -0.142 5.063 4.320 1.474 0.000 0.207 70 K C 2.171 178.768 176.600 -0.004 0.000 1.048 70 K CA 1.245 57.524 56.287 -0.013 0.000 0.930 70 K CB -0.104 32.391 32.500 -0.009 0.000 0.716 70 K HN 0.229 nan 8.250 nan 0.000 0.444 71 L N -0.444 120.773 121.223 -0.010 0.000 2.465 71 L HA 0.033 5.258 4.340 1.474 0.000 0.224 71 L C 1.307 178.151 176.870 -0.044 0.000 1.145 71 L CA 0.698 55.533 54.840 -0.009 0.000 0.834 71 L CB -0.145 41.916 42.059 0.003 0.000 0.944 71 L HN 0.582 nan 8.230 nan 0.000 0.451 72 G N -0.113 108.665 108.800 -0.038 0.000 2.143 72 G HA2 -0.251 4.594 3.960 1.474 0.000 0.249 72 G HA3 -0.251 4.594 3.960 1.474 0.000 0.249 72 G C 0.271 175.140 174.900 -0.050 0.000 0.981 72 G CA 0.074 45.143 45.100 -0.051 0.000 0.665 72 G HN 0.108 nan 8.290 nan 0.000 0.528 73 V N 0.933 120.833 119.914 -0.024 0.000 2.637 73 V HA 0.290 5.295 4.120 1.474 0.000 0.296 73 V C 1.371 177.495 176.094 0.050 0.000 1.046 73 V CA 0.383 62.693 62.300 0.017 0.000 1.066 73 V CB 1.487 33.364 31.823 0.091 0.000 0.968 73 V HN 0.221 nan 8.190 nan 0.000 0.483 74 K N 2.787 123.229 120.400 0.070 0.000 2.361 74 K HA 0.430 5.634 4.320 1.474 0.000 0.194 74 K C 0.329 176.982 176.600 0.088 0.000 1.032 74 K CA 0.505 56.836 56.287 0.074 0.000 1.048 74 K CB 0.754 33.303 32.500 0.082 0.000 0.842 74 K HN 0.724 nan 8.250 nan 0.000 0.526 75 A N 0.573 123.438 122.820 0.075 0.000 2.486 75 A HA 0.580 5.784 4.320 1.474 0.000 0.300 75 A C -1.958 175.810 177.584 0.307 0.000 1.048 75 A CA -0.638 51.484 52.037 0.141 0.000 0.696 75 A CB 1.329 20.264 19.000 -0.108 0.000 1.278 75 A HN 0.109 nan 8.150 nan 0.000 0.405 76 Y N 1.866 122.341 120.300 0.293 0.000 2.326 76 Y HA 0.574 6.008 4.550 1.474 0.000 0.329 76 Y C -0.102 176.059 175.900 0.435 0.000 0.973 76 Y CA -1.039 57.260 58.100 0.330 0.000 1.162 76 Y CB 1.254 39.865 38.460 0.251 0.000 1.147 76 Y HN 0.778 nan 8.280 nan 0.000 0.456 77 R N 7.426 128.016 120.500 0.151 0.000 2.221 77 R HA 0.535 5.760 4.340 1.474 0.000 0.327 77 R C -1.669 174.404 176.300 -0.378 0.000 1.033 77 R CA -0.231 55.753 56.100 -0.193 0.000 0.887 77 R CB 0.202 30.230 30.300 -0.454 0.000 1.057 77 R HN 0.565 nan 8.270 nan 0.000 0.455 78 F N 0.892 120.498 119.950 -0.574 0.000 2.629 78 F HA 0.640 6.051 4.527 1.474 0.000 0.316 78 F C -0.961 174.710 175.800 -0.214 0.000 1.081 78 F CA -1.155 56.542 58.000 -0.505 0.000 0.954 78 F CB 1.327 39.888 39.000 -0.733 0.000 1.337 78 F HN 0.429 nan 8.300 nan 0.000 0.474 79 S N 0.947 116.651 115.700 0.007 0.000 2.648 79 S HA 0.811 6.166 4.470 1.474 0.000 0.305 79 S C -1.002 173.654 174.600 0.095 0.000 1.094 79 S CA -0.741 57.449 58.200 -0.017 0.000 0.983 79 S CB 1.588 64.849 63.200 0.102 0.000 1.101 79 S HN 0.718 nan 8.310 nan 0.000 0.514 80 I N 1.948 122.518 120.570 0.000 0.000 2.377 80 I HA 0.316 5.371 4.170 1.474 0.000 0.293 80 I C 0.294 176.567 176.117 0.261 0.000 0.987 80 I CA -0.510 60.704 61.300 -0.145 0.000 1.185 80 I CB 2.002 39.835 38.000 -0.278 0.000 1.341 80 I HN 0.762 nan 8.210 nan 0.000 0.455 81 S N 6.497 122.450 115.700 0.422 0.000 2.414 81 S HA -0.012 5.342 4.470 1.474 0.000 0.290 81 S C 0.912 175.817 174.600 0.508 0.000 1.160 81 S CA -0.354 58.144 58.200 0.497 0.000 1.069 81 S CB 0.120 63.624 63.200 0.506 0.000 1.012 81 S HN 0.699 nan 8.310 nan 0.000 0.510 82 W N 7.545 128.977 121.300 0.220 0.000 2.302 82 W HA -0.079 5.465 4.660 1.473 0.000 0.320 82 W C -1.387 175.111 176.519 -0.034 0.000 1.241 82 W CA 1.562 58.809 57.345 -0.163 0.000 1.264 82 W CB -1.701 27.504 29.460 -0.424 0.000 1.154 82 W HN 0.625 nan 8.180 nan 0.000 0.483 83 P HA -0.076 nan 4.420 nan 0.000 0.241 83 P C 1.459 178.876 177.300 0.194 0.000 1.191 83 P CA 1.256 64.448 63.100 0.153 0.000 0.771 83 P CB -0.270 31.471 31.700 0.068 0.000 0.929 84 R N -0.526 120.143 120.500 0.282 0.000 2.115 84 R HA -0.014 5.210 4.340 1.474 0.000 0.230 84 R C 1.950 178.442 176.300 0.319 0.000 1.111 84 R CA 0.968 57.241 56.100 0.289 0.000 0.976 84 R CB -0.271 30.280 30.300 0.418 0.000 0.870 84 R HN 0.197 nan 8.270 nan 0.000 0.445 85 I N 0.033 120.829 120.570 0.377 0.000 2.556 85 I HA -0.006 5.049 4.170 1.474 0.000 0.251 85 I C 0.807 177.086 176.117 0.270 0.000 1.105 85 I CA 0.931 62.446 61.300 0.358 0.000 1.436 85 I CB -0.264 38.001 38.000 0.442 0.000 1.139 85 I HN 0.009 nan 8.210 nan 0.000 0.438 86 L N 1.665 123.064 121.223 0.292 0.000 2.417 86 L HA 0.279 5.504 4.340 1.474 0.000 0.259 86 L C -1.727 175.221 176.870 0.129 0.000 1.023 86 L CA -1.216 53.754 54.840 0.217 0.000 0.901 86 L CB 1.778 44.017 42.059 0.300 0.000 1.227 86 L HN -0.135 nan 8.230 nan 0.000 0.454 87 P HA -0.179 nan 4.420 nan 0.000 0.217 87 P C 0.604 177.885 177.300 -0.033 0.000 1.148 87 P CA 1.369 64.486 63.100 0.028 0.000 0.828 87 P CB 0.314 32.031 31.700 0.028 0.000 0.783 88 E N -2.261 117.910 120.200 -0.050 0.000 2.476 88 E HA 0.240 5.474 4.350 1.474 0.000 0.196 88 E C 1.379 177.852 176.600 -0.212 0.000 1.029 88 E CA 0.370 56.699 56.400 -0.117 0.000 0.896 88 E CB -0.132 29.512 29.700 -0.093 0.000 1.012 88 E HN 0.141 nan 8.360 nan 0.000 0.475 89 G N 1.570 110.253 108.800 -0.194 0.000 2.498 89 G HA2 -0.335 4.510 3.960 1.474 0.000 0.229 89 G HA3 -0.335 4.510 3.960 1.474 0.000 0.229 89 G C 0.700 175.635 174.900 0.058 0.000 1.156 89 G CA 0.692 45.621 45.100 -0.286 0.000 0.680 89 G HN 0.429 nan 8.290 nan 0.000 0.512 90 T N -2.855 111.668 114.554 -0.051 0.000 2.865 90 T HA 0.855 6.089 4.350 1.474 0.000 0.294 90 T C 1.152 175.862 174.700 0.016 0.000 1.119 90 T CA 0.831 62.953 62.100 0.037 0.000 1.007 90 T CB 1.924 70.776 68.868 -0.027 0.000 1.225 90 T HN 2.344 nan 8.240 nan 0.000 0.515 91 G N 1.401 110.225 108.800 0.040 0.000 2.669 91 G HA2 -0.196 4.648 3.960 1.474 0.000 0.250 91 G HA3 -0.196 4.648 3.960 1.474 0.000 0.250 91 G C -0.139 174.784 174.900 0.038 0.000 1.247 91 G CA -0.070 45.046 45.100 0.025 0.000 0.958 91 G HN 1.000 nan 8.290 nan 0.000 0.559 92 R N 0.399 120.917 120.500 0.030 0.000 2.489 92 R HA 0.439 5.663 4.340 1.474 0.000 0.287 92 R C 0.029 176.364 176.300 0.058 0.000 1.053 92 R CA -0.135 55.987 56.100 0.036 0.000 1.036 92 R CB 0.341 30.657 30.300 0.027 0.000 0.966 92 R HN 0.447 nan 8.270 nan 0.000 0.432 93 V N 4.476 124.426 119.914 0.060 0.000 2.509 93 V HA 0.066 5.070 4.120 1.474 0.000 0.284 93 V C 0.167 176.314 176.094 0.088 0.000 1.047 93 V CA -0.633 61.716 62.300 0.082 0.000 0.952 93 V CB 1.360 33.220 31.823 0.062 0.000 0.988 93 V HN 0.756 nan 8.190 nan 0.000 0.469 94 N N 3.279 122.050 118.700 0.119 0.000 2.462 94 N HA 0.145 5.769 4.740 1.474 0.000 0.242 94 N C 0.736 176.330 175.510 0.140 0.000 1.010 94 N CA -0.239 52.882 53.050 0.119 0.000 0.939 94 N CB 1.442 40.007 38.487 0.130 0.000 1.127 94 N HN 0.623 nan 8.380 nan 0.000 0.509 95 Q N 3.670 123.537 119.800 0.111 0.000 2.096 95 Q HA -0.122 5.103 4.340 1.474 0.000 0.204 95 Q C 0.910 176.995 176.000 0.143 0.000 0.982 95 Q CA 1.931 57.803 55.803 0.115 0.000 0.850 95 Q CB 0.078 28.867 28.738 0.085 0.000 0.901 95 Q HN 0.644 nan 8.270 nan 0.000 0.422 96 K N -1.209 119.271 120.400 0.134 0.000 2.209 96 K HA -0.045 5.159 4.320 1.474 0.000 0.204 96 K C 1.885 178.606 176.600 0.202 0.000 1.048 96 K CA 0.907 57.281 56.287 0.144 0.000 0.940 96 K CB -0.309 32.264 32.500 0.122 0.000 0.729 96 K HN 0.397 nan 8.250 nan 0.000 0.451 97 G N 1.279 110.224 108.800 0.241 0.000 2.402 97 G HA2 -0.198 4.646 3.960 1.474 0.000 0.216 97 G HA3 -0.198 4.646 3.960 1.474 0.000 0.216 97 G C 1.447 176.631 174.900 0.473 0.000 1.162 97 G CA 0.378 45.690 45.100 0.354 0.000 0.777 97 G HN 0.083 nan 8.290 nan 0.000 0.539 98 L N 0.693 122.159 121.223 0.406 0.000 2.042 98 L HA -0.093 5.132 4.340 1.474 0.000 0.210 98 L C 2.524 179.630 176.870 0.394 0.000 1.076 98 L CA 1.291 56.422 54.840 0.484 0.000 0.749 98 L CB -0.427 41.802 42.059 0.284 0.000 0.893 98 L HN 0.093 nan 8.230 nan 0.000 0.432 99 D N -0.211 120.327 120.400 0.231 0.000 2.117 99 D HA -0.228 5.297 4.640 1.474 0.000 0.197 99 D C 1.904 178.195 176.300 -0.015 0.000 0.987 99 D CA 1.222 55.288 54.000 0.110 0.000 0.829 99 D CB -0.305 40.543 40.800 0.081 0.000 0.961 99 D HN 0.231 nan 8.370 nan 0.000 0.460 100 F N 0.694 120.538 119.950 -0.176 0.000 2.095 100 F HA -0.273 5.138 4.527 1.474 0.000 0.298 100 F C 1.984 177.427 175.800 -0.595 0.000 1.104 100 F CA 1.426 59.135 58.000 -0.485 0.000 1.232 100 F CB -0.510 38.187 39.000 -0.506 0.000 0.987 100 F HN -0.066 nan 8.300 nan 0.000 0.475 101 Y N 0.164 120.305 120.300 -0.264 0.000 2.395 101 Y HA -0.072 5.362 4.550 1.475 0.000 0.293 101 Y C 2.405 177.981 175.900 -0.539 0.000 1.123 101 Y CA 1.012 58.818 58.100 -0.490 0.000 1.227 101 Y CB -1.056 37.249 38.460 -0.259 0.000 1.012 101 Y HN 0.086 nan 8.280 nan 0.000 0.552 102 N N 0.393 118.994 118.700 -0.165 0.000 2.104 102 N HA -0.152 5.472 4.740 1.474 0.000 0.190 102 N C 1.853 177.232 175.510 -0.219 0.000 1.024 102 N CA 1.251 54.242 53.050 -0.098 0.000 0.853 102 N CB -0.220 38.332 38.487 0.109 0.000 1.008 102 N HN 0.368 nan 8.380 nan 0.000 0.424 103 R N 0.433 120.703 120.500 -0.383 0.000 2.075 103 R HA 0.035 5.260 4.340 1.474 0.000 0.232 103 R C 2.353 178.321 176.300 -0.554 0.000 1.126 103 R CA 0.758 56.578 56.100 -0.468 0.000 0.963 103 R CB -0.346 29.534 30.300 -0.699 0.000 0.858 103 R HN 0.240 nan 8.270 nan 0.000 0.435 104 I N 0.843 120.911 120.570 -0.835 0.000 2.118 104 I HA -0.345 4.709 4.170 1.474 0.000 0.241 104 I C 2.334 178.285 176.117 -0.277 0.000 1.070 104 I CA 1.615 62.575 61.300 -0.566 0.000 1.327 104 I CB -0.308 37.237 38.000 -0.758 0.000 1.034 104 I HN 0.138 nan 8.210 nan 0.000 0.405 105 I N 0.391 120.812 120.570 -0.248 0.000 2.179 105 I HA -0.300 4.755 4.170 1.474 0.000 0.242 105 I C 2.127 178.224 176.117 -0.033 0.000 1.088 105 I CA 1.388 62.633 61.300 -0.092 0.000 1.357 105 I CB -0.546 37.394 38.000 -0.100 0.000 1.051 105 I HN 0.238 nan 8.210 nan 0.000 0.409 106 D N 0.513 120.886 120.400 -0.044 0.000 2.123 106 D HA -0.157 5.368 4.640 1.474 0.000 0.196 106 D C 2.213 178.527 176.300 0.024 0.000 0.992 106 D CA 1.671 55.673 54.000 0.004 0.000 0.833 106 D CB -0.437 40.366 40.800 0.005 0.000 0.954 106 D HN 0.284 nan 8.370 nan 0.000 0.455 107 T N 1.038 115.610 114.554 0.030 0.000 2.746 107 T HA -0.061 5.174 4.350 1.474 0.000 0.267 107 T C 2.254 176.985 174.700 0.051 0.000 1.039 107 T CA 0.553 62.697 62.100 0.074 0.000 1.142 107 T CB -0.237 68.746 68.868 0.191 0.000 0.866 107 T HN 0.113 nan 8.240 nan 0.000 0.444 108 L N 0.150 121.400 121.223 0.044 0.000 2.017 108 L HA -0.067 5.157 4.340 1.474 0.000 0.208 108 L C 2.388 179.297 176.870 0.066 0.000 1.073 108 L CA 0.837 55.715 54.840 0.064 0.000 0.745 108 L CB -0.601 41.524 42.059 0.111 0.000 0.894 108 L HN 0.183 nan 8.230 nan 0.000 0.432 109 L N -0.167 121.092 121.223 0.060 0.000 2.083 109 L HA -0.204 5.021 4.340 1.474 0.000 0.209 109 L C 2.490 179.388 176.870 0.047 0.000 1.083 109 L CA 1.668 56.542 54.840 0.057 0.000 0.752 109 L CB -0.717 41.375 42.059 0.054 0.000 0.899 109 L HN 0.251 nan 8.230 nan 0.000 0.433 110 E N -0.660 119.564 120.200 0.041 0.000 2.204 110 E HA -0.197 5.038 4.350 1.474 0.000 0.195 110 E C 1.506 178.123 176.600 0.028 0.000 0.990 110 E CA 0.882 57.301 56.400 0.033 0.000 0.821 110 E CB -0.040 29.678 29.700 0.030 0.000 0.750 110 E HN 0.455 nan 8.360 nan 0.000 0.477 111 K N -0.522 119.896 120.400 0.030 0.000 2.387 111 K HA 0.145 5.350 4.320 1.474 0.000 0.198 111 K C 0.665 177.284 176.600 0.031 0.000 1.022 111 K CA 0.391 56.692 56.287 0.023 0.000 1.128 111 K CB 1.074 33.582 32.500 0.013 0.000 0.853 111 K HN 0.166 nan 8.250 nan 0.000 0.523 112 G N 2.164 110.989 108.800 0.043 0.000 2.176 112 G HA2 -0.261 4.584 3.960 1.474 0.000 0.252 112 G HA3 -0.261 4.584 3.960 1.474 0.000 0.252 112 G C -0.076 174.864 174.900 0.066 0.000 1.024 112 G CA -0.112 45.019 45.100 0.051 0.000 0.755 112 G HN 0.264 nan 8.290 nan 0.000 0.507 113 I N 1.237 121.855 120.570 0.080 0.000 2.336 113 I HA 0.309 5.364 4.170 1.474 0.000 0.292 113 I C 0.579 176.787 176.117 0.151 0.000 0.991 113 I CA -0.601 60.767 61.300 0.113 0.000 1.227 113 I CB 1.712 39.780 38.000 0.114 0.000 1.366 113 I HN 0.012 nan 8.210 nan 0.000 0.466 114 T N 8.155 122.817 114.554 0.180 0.000 2.737 114 T HA 0.224 5.458 4.350 1.474 0.000 0.296 114 T C -2.336 172.551 174.700 0.312 0.000 0.922 114 T CA -1.044 61.183 62.100 0.212 0.000 1.079 114 T CB 0.304 69.318 68.868 0.243 0.000 0.892 114 T HN 0.340 nan 8.240 nan 0.000 0.514 115 P HA 0.327 nan 4.420 nan 0.000 0.276 115 P C -1.020 176.340 177.300 0.101 0.000 1.230 115 P CA -0.484 62.773 63.100 0.261 0.000 0.776 115 P CB 0.473 32.295 31.700 0.203 0.000 0.888 116 F N 1.894 121.725 119.950 -0.198 0.000 2.460 116 F HA 0.259 5.672 4.527 1.477 0.000 0.341 116 F C 0.042 175.449 175.800 -0.655 0.000 1.130 116 F CA -0.807 56.957 58.000 -0.393 0.000 0.962 116 F CB 1.712 40.494 39.000 -0.364 0.000 1.171 116 F HN -0.021 nan 8.300 nan 0.000 0.436 117 V N 3.290 122.781 119.914 -0.704 0.000 2.394 117 V HA 0.350 5.355 4.120 1.474 0.000 0.282 117 V C -0.030 175.818 176.094 -0.410 0.000 1.031 117 V CA -0.570 61.195 62.300 -0.892 0.000 0.881 117 V CB 1.712 32.841 31.823 -1.157 0.000 0.982 117 V HN 0.705 nan 8.190 nan 0.000 0.451 118 T N 6.723 121.088 114.554 -0.315 0.000 2.728 118 T HA 0.397 5.632 4.350 1.474 0.000 0.296 118 T C 1.355 176.095 174.700 0.066 0.000 0.940 118 T CA -0.121 61.953 62.100 -0.043 0.000 1.013 118 T CB 0.880 69.771 68.868 0.039 0.000 0.912 118 T HN 0.426 nan 8.240 nan 0.000 0.484 119 I N 1.746 122.438 120.570 0.202 0.000 2.353 119 I HA -0.033 5.021 4.170 1.474 0.000 0.248 119 I C 0.321 176.754 176.117 0.526 0.000 1.119 119 I CA 1.107 62.554 61.300 0.245 0.000 1.417 119 I CB 0.135 38.223 38.000 0.146 0.000 1.078 119 I HN 0.543 nan 8.210 nan 0.000 0.421 120 Y N 0.030 120.597 120.300 0.446 0.000 2.363 120 Y HA 0.331 5.765 4.550 1.473 0.000 0.325 120 Y C -0.354 175.793 175.900 0.412 0.000 0.984 120 Y CA -1.026 57.414 58.100 0.567 0.000 1.248 120 Y CB 0.536 39.395 38.460 0.663 0.000 1.116 120 Y HN 0.021 nan 8.280 nan 0.000 0.470 121 H N 5.951 124.932 119.070 -0.148 0.000 2.534 121 H HA 0.223 5.663 4.556 1.473 0.000 0.250 121 H C -0.801 174.312 175.328 -0.359 0.000 1.256 121 H CA -0.043 55.817 56.048 -0.313 0.000 1.000 121 H CB 0.028 29.663 29.762 -0.211 0.000 1.801 121 H HN 0.817 nan 8.280 nan 0.000 0.569 122 W N -0.351 120.432 121.300 -0.862 0.000 0.993 122 W HA -0.207 5.331 4.660 1.465 0.000 0.236 122 W C -0.348 176.187 176.519 0.026 0.000 0.980 122 W CA 0.580 57.644 57.345 -0.469 0.000 0.372 122 W CB -2.025 27.234 29.460 -0.335 0.000 1.986 122 W HN 0.548 nan 8.180 nan 0.000 1.080 123 D N 1.550 122.110 120.400 0.266 0.000 2.741 123 D HA 0.389 5.913 4.640 1.474 0.000 0.233 123 D C 0.372 176.944 176.300 0.454 0.000 1.160 123 D CA -0.282 53.975 54.000 0.428 0.000 1.003 123 D CB -0.440 40.601 40.800 0.402 0.000 1.064 123 D HN 0.092 nan 8.370 nan 0.000 0.503 124 L N 1.091 122.651 121.223 0.562 0.000 2.525 124 L HA 0.189 5.413 4.340 1.474 0.000 0.278 124 L C -2.311 174.561 176.870 0.004 0.000 1.218 124 L CA -1.062 53.983 54.840 0.343 0.000 0.878 124 L CB 0.197 42.426 42.059 0.284 0.000 1.127 124 L HN 0.011 nan 8.230 nan 0.000 0.492 125 P HA -0.062 nan 4.420 nan 0.000 0.264 125 P C 0.044 177.235 177.300 -0.181 0.000 1.193 125 P CA 0.273 63.189 63.100 -0.307 0.000 0.763 125 P CB 0.272 31.592 31.700 -0.632 0.000 0.810 126 F N 4.993 124.846 119.950 -0.162 0.000 2.134 126 F HA -0.221 5.191 4.527 1.474 0.000 0.299 126 F C 2.123 177.820 175.800 -0.172 0.000 1.097 126 F CA 2.004 59.932 58.000 -0.121 0.000 1.264 126 F CB -0.763 38.204 39.000 -0.054 0.000 1.001 126 F HN 0.360 nan 8.300 nan 0.000 0.479 127 A N 0.567 123.282 122.820 -0.175 0.000 1.958 127 A HA -0.219 4.986 4.320 1.474 0.000 0.221 127 A C 2.293 179.598 177.584 -0.464 0.000 1.178 127 A CA 2.162 54.017 52.037 -0.303 0.000 0.642 127 A CB -1.222 17.641 19.000 -0.230 0.000 0.816 127 A HN 0.527 nan 8.150 nan 0.000 0.453 128 L N -1.679 119.222 121.223 -0.536 0.000 2.179 128 L HA -0.128 5.097 4.340 1.474 0.000 0.208 128 L C 2.721 179.345 176.870 -0.409 0.000 1.096 128 L CA 1.232 55.687 54.840 -0.640 0.000 0.779 128 L CB -0.418 41.188 42.059 -0.755 0.000 0.922 128 L HN 0.420 nan 8.230 nan 0.000 0.443 129 Q N 0.933 120.496 119.800 -0.395 0.000 2.181 129 Q HA -0.169 5.056 4.340 1.474 0.000 0.205 129 Q C 2.103 177.893 176.000 -0.350 0.000 0.980 129 Q CA 1.622 57.235 55.803 -0.318 0.000 0.862 129 Q CB -0.334 28.215 28.738 -0.317 0.000 0.905 129 Q HN 0.478 nan 8.270 nan 0.000 0.429 130 L N -0.098 120.822 121.223 -0.505 0.000 2.265 130 L HA -0.125 5.100 4.340 1.474 0.000 0.215 130 L C 1.345 178.090 176.870 -0.208 0.000 1.117 130 L CA 0.885 55.498 54.840 -0.379 0.000 0.782 130 L CB -0.273 41.545 42.059 -0.401 0.000 0.914 130 L HN 0.050 nan 8.230 nan 0.000 0.441 131 K N -0.027 120.263 120.400 -0.184 0.000 2.437 131 K HA 0.286 5.491 4.320 1.474 0.000 0.205 131 K C 1.157 177.803 176.600 0.077 0.000 1.026 131 K CA 0.673 56.937 56.287 -0.040 0.000 1.153 131 K CB 0.868 33.347 32.500 -0.035 0.000 0.863 131 K HN 0.291 nan 8.250 nan 0.000 0.502 132 G N 0.372 109.176 108.800 0.007 0.000 2.238 132 G HA2 -0.267 4.578 3.960 1.474 0.000 0.217 132 G HA3 -0.267 4.578 3.960 1.474 0.000 0.217 132 G C 0.743 175.671 174.900 0.047 0.000 0.996 132 G CA 0.243 45.366 45.100 0.039 0.000 0.632 132 G HN 0.590 nan 8.290 nan 0.000 0.503 133 G N -0.155 108.675 108.800 0.050 0.000 2.634 133 G HA2 -0.356 4.488 3.960 1.474 0.000 0.309 133 G HA3 -0.356 4.488 3.960 1.474 0.000 0.309 133 G C 0.916 175.717 174.900 -0.166 0.000 1.265 133 G CA 1.235 46.290 45.100 -0.075 0.000 0.998 133 G HN 1.114 nan 8.290 nan 0.000 0.551 134 W N 1.329 122.646 121.300 0.028 0.000 2.611 134 W HA 0.349 5.898 4.660 1.481 0.000 0.251 134 W C 2.828 179.255 176.519 -0.153 0.000 1.265 134 W CA 1.003 58.286 57.345 -0.104 0.000 1.295 134 W CB -0.193 29.155 29.460 -0.187 0.000 1.129 134 W HN 0.709 nan 8.180 nan 0.000 0.630 135 A N -0.131 122.711 122.820 0.037 0.000 2.167 135 A HA -0.060 5.144 4.320 1.474 0.000 0.214 135 A C 0.998 178.577 177.584 -0.008 0.000 1.151 135 A CA 0.516 52.556 52.037 0.005 0.000 0.735 135 A CB -0.406 18.607 19.000 0.022 0.000 0.802 135 A HN 0.098 nan 8.150 nan 0.000 0.467 136 N N 0.138 118.802 118.700 -0.060 0.000 2.422 136 N HA 0.192 5.816 4.740 1.474 0.000 0.266 136 N C 0.800 176.169 175.510 -0.236 0.000 1.007 136 N CA -0.364 52.610 53.050 -0.128 0.000 0.941 136 N CB 0.675 39.087 38.487 -0.124 0.000 1.115 136 N HN 0.244 nan 8.380 nan 0.000 0.492 137 R N 2.203 122.615 120.500 -0.147 0.000 2.153 137 R HA -0.193 5.032 4.340 1.474 0.000 0.252 137 R C 0.857 176.978 176.300 -0.300 0.000 1.158 137 R CA 1.801 57.816 56.100 -0.142 0.000 0.975 137 R CB 0.107 30.369 30.300 -0.064 0.000 0.871 137 R HN 0.708 nan 8.270 nan 0.000 0.450 138 E N 0.226 120.142 120.200 -0.474 0.000 2.331 138 E HA -0.197 5.038 4.350 1.474 0.000 0.199 138 E C 1.830 177.631 176.600 -1.332 0.000 1.008 138 E CA 0.617 56.573 56.400 -0.740 0.000 0.843 138 E CB -0.180 29.139 29.700 -0.635 0.000 0.761 138 E HN 0.387 nan 8.360 nan 0.000 0.507 139 I N 0.736 120.520 120.570 -1.311 0.000 2.423 139 I HA -0.300 4.755 4.170 1.474 0.000 0.254 139 I C 2.194 178.143 176.117 -0.279 0.000 1.151 139 I CA 0.783 61.529 61.300 -0.922 0.000 1.421 139 I CB 0.005 37.636 38.000 -0.615 0.000 1.079 139 I HN 0.068 nan 8.210 nan 0.000 0.431 140 A N 0.261 122.962 122.820 -0.198 0.000 1.908 140 A HA -0.261 4.943 4.320 1.474 0.000 0.218 140 A C 1.944 179.559 177.584 0.053 0.000 1.181 140 A CA 2.211 54.255 52.037 0.011 0.000 0.627 140 A CB -0.680 18.316 19.000 -0.008 0.000 0.818 140 A HN 0.446 nan 8.150 nan 0.000 0.445 141 D N -0.928 119.434 120.400 -0.063 0.000 2.097 141 D HA -0.156 5.368 4.640 1.474 0.000 0.197 141 D C 1.829 178.262 176.300 0.222 0.000 0.984 141 D CA 1.116 55.139 54.000 0.039 0.000 0.826 141 D CB -0.421 40.383 40.800 0.006 0.000 0.973 141 D HN 0.675 nan 8.370 nan 0.000 0.460 142 W N 0.585 121.980 121.300 0.160 0.000 2.338 142 W HA -0.122 5.422 4.660 1.474 0.000 0.304 142 W C 2.298 179.025 176.519 0.346 0.000 1.212 142 W CA 0.019 57.520 57.345 0.260 0.000 1.264 142 W CB -1.616 28.003 29.460 0.265 0.000 1.142 142 W HN -0.021 nan 8.180 nan 0.000 0.512 143 F N 1.002 121.168 119.950 0.362 0.000 2.206 143 F HA 0.045 5.457 4.527 1.475 0.000 0.298 143 F C 2.360 178.143 175.800 -0.029 0.000 1.090 143 F CA 1.783 59.852 58.000 0.114 0.000 1.323 143 F CB -0.791 38.309 39.000 0.166 0.000 1.028 143 F HN -0.160 nan 8.300 nan 0.000 0.492 144 A N -0.014 122.832 122.820 0.044 0.000 1.902 144 A HA -0.255 4.950 4.320 1.474 0.000 0.217 144 A C 2.255 179.734 177.584 -0.175 0.000 1.181 144 A CA 1.872 53.851 52.037 -0.096 0.000 0.623 144 A CB -1.038 17.974 19.000 0.019 0.000 0.818 144 A HN 0.561 nan 8.150 nan 0.000 0.443 145 E N -1.556 118.616 120.200 -0.046 0.000 2.077 145 E HA -0.252 4.983 4.350 1.474 0.000 0.193 145 E C 1.902 178.420 176.600 -0.138 0.000 0.989 145 E CA 1.525 57.900 56.400 -0.042 0.000 0.800 145 E CB -0.398 29.355 29.700 0.089 0.000 0.746 145 E HN 0.677 nan 8.360 nan 0.000 0.452 146 Y N 1.509 121.603 120.300 -0.345 0.000 2.145 146 Y HA -0.173 5.261 4.550 1.473 0.000 0.286 146 Y C 2.369 177.826 175.900 -0.737 0.000 1.145 146 Y CA 1.900 59.654 58.100 -0.577 0.000 1.148 146 Y CB -0.703 37.068 38.460 -1.148 0.000 0.981 146 Y HN -0.004 nan 8.280 nan 0.000 0.507 147 S N 0.598 115.584 115.700 -1.190 0.000 2.370 147 S HA -0.225 5.130 4.470 1.474 0.000 0.226 147 S C 2.099 175.788 174.600 -1.519 0.000 1.033 147 S CA 1.418 58.661 58.200 -1.595 0.000 1.011 147 S CB -0.436 61.898 63.200 -1.444 0.000 0.852 147 S HN 0.504 nan 8.310 nan 0.000 0.457 148 R N 0.881 120.909 120.500 -0.786 0.000 2.094 148 R HA -0.133 5.092 4.340 1.474 0.000 0.239 148 R C 2.102 178.171 176.300 -0.385 0.000 1.137 148 R CA 1.809 57.663 56.100 -0.410 0.000 0.943 148 R CB -0.631 29.551 30.300 -0.196 0.000 0.850 148 R HN 0.270 nan 8.270 nan 0.000 0.433 149 V N 1.522 121.217 119.914 -0.366 0.000 2.324 149 V HA -0.297 4.708 4.120 1.474 0.000 0.250 149 V C 2.385 178.234 176.094 -0.408 0.000 1.060 149 V CA 1.969 64.095 62.300 -0.290 0.000 1.042 149 V CB -0.466 31.256 31.823 -0.168 0.000 0.650 149 V HN 0.363 nan 8.190 nan 0.000 0.450 150 L N -1.531 119.345 121.223 -0.578 0.000 2.056 150 L HA -0.110 5.114 4.340 1.474 0.000 0.207 150 L C 2.514 179.227 176.870 -0.262 0.000 1.078 150 L CA 1.359 55.917 54.840 -0.470 0.000 0.749 150 L CB -0.693 41.139 42.059 -0.378 0.000 0.901 150 L HN 0.244 nan 8.230 nan 0.000 0.433 151 F N 0.726 120.410 119.950 -0.443 0.000 2.134 151 F HA -0.170 5.241 4.527 1.473 0.000 0.299 151 F C 2.558 178.223 175.800 -0.224 0.000 1.097 151 F CA 0.903 58.645 58.000 -0.431 0.000 1.264 151 F CB -0.914 37.801 39.000 -0.474 0.000 1.001 151 F HN 0.138 nan 8.300 nan 0.000 0.479 152 E N -0.237 119.927 120.200 -0.062 0.000 2.072 152 E HA -0.147 5.088 4.350 1.474 0.000 0.190 152 E C 1.966 178.516 176.600 -0.082 0.000 0.982 152 E CA 0.902 57.260 56.400 -0.071 0.000 0.803 152 E CB -0.166 29.477 29.700 -0.094 0.000 0.755 152 E HN 0.393 nan 8.360 nan 0.000 0.453 153 N N -0.378 118.189 118.700 -0.221 0.000 2.333 153 N HA -0.035 5.590 4.740 1.474 0.000 0.178 153 N C 0.895 176.349 175.510 -0.093 0.000 1.018 153 N CA 0.893 53.761 53.050 -0.304 0.000 0.882 153 N CB 0.247 38.325 38.487 -0.681 0.000 0.984 153 N HN 0.114 nan 8.380 nan 0.000 0.434 154 F N -0.816 119.275 119.950 0.236 0.000 2.728 154 F HA 0.389 5.800 4.527 1.474 0.000 0.314 154 F C 2.113 178.138 175.800 0.375 0.000 1.094 154 F CA -0.632 57.547 58.000 0.298 0.000 1.217 154 F CB -0.501 38.712 39.000 0.356 0.000 1.056 154 F HN -0.129 nan 8.300 nan 0.000 0.577 155 G N 0.652 109.744 108.800 0.487 0.000 2.534 155 G HA2 -0.183 4.661 3.960 1.474 0.000 0.217 155 G HA3 -0.183 4.661 3.960 1.474 0.000 0.217 155 G C 1.388 176.437 174.900 0.248 0.000 1.128 155 G CA 0.970 46.329 45.100 0.432 0.000 0.784 155 G HN 0.385 nan 8.290 nan 0.000 0.542 156 D N 0.867 121.384 120.400 0.194 0.000 2.144 156 D HA -0.100 5.425 4.640 1.474 0.000 0.199 156 D C 2.224 178.609 176.300 0.141 0.000 0.984 156 D CA 0.767 54.845 54.000 0.129 0.000 0.834 156 D CB -0.248 40.616 40.800 0.107 0.000 0.955 156 D HN 0.346 nan 8.370 nan 0.000 0.465 157 R N -0.204 120.409 120.500 0.188 0.000 2.164 157 R HA 0.244 5.468 4.340 1.474 0.000 0.198 157 R C 0.301 176.678 176.300 0.127 0.000 1.028 157 R CA -0.004 56.182 56.100 0.143 0.000 1.083 157 R CB 0.798 31.179 30.300 0.135 0.000 1.026 157 R HN -0.027 nan 8.270 nan 0.000 0.514 158 V N 2.714 122.734 119.914 0.177 0.000 2.432 158 V HA 0.135 5.139 4.120 1.474 0.000 0.271 158 V C 0.532 176.740 176.094 0.190 0.000 1.046 158 V CA 0.094 62.407 62.300 0.022 0.000 0.945 158 V CB 1.548 33.210 31.823 -0.268 0.000 0.992 158 V HN 0.175 nan 8.190 nan 0.000 0.471 159 K N 2.755 123.169 120.400 0.023 0.000 2.402 159 K HA 0.315 5.519 4.320 1.474 0.000 0.204 159 K C -0.153 176.490 176.600 0.073 0.000 1.056 159 K CA -0.024 56.362 56.287 0.166 0.000 1.069 159 K CB 0.591 33.139 32.500 0.081 0.000 0.888 159 K HN 0.542 nan 8.250 nan 0.000 0.546 160 N N 0.254 118.758 118.700 -0.328 0.000 2.504 160 N HA 0.216 5.841 4.740 1.474 0.000 0.280 160 N C -1.423 173.696 175.510 -0.651 0.000 1.052 160 N CA -0.306 52.373 53.050 -0.619 0.000 0.887 160 N CB 1.179 38.709 38.487 -1.594 0.000 1.323 160 N HN -0.076 nan 8.380 nan 0.000 0.509 161 W N 2.064 123.224 121.300 -0.233 0.000 2.936 161 W HA 0.611 6.155 4.660 1.473 0.000 0.338 161 W C -0.257 176.219 176.519 -0.073 0.000 1.121 161 W CA -0.505 56.736 57.345 -0.173 0.000 1.209 161 W CB 1.484 30.775 29.460 -0.282 0.000 1.420 161 W HN 0.201 nan 8.180 nan 0.000 0.516 162 I N 2.190 122.871 120.570 0.184 0.000 2.466 162 I HA 0.188 5.242 4.170 1.474 0.000 0.289 162 I C 1.250 177.452 176.117 0.141 0.000 1.026 162 I CA -0.432 60.923 61.300 0.092 0.000 1.078 162 I CB 2.275 40.311 38.000 0.060 0.000 1.249 162 I HN 0.644 nan 8.210 nan 0.000 0.429 163 T N 4.518 119.151 114.554 0.132 0.000 2.668 163 T HA 0.097 5.332 4.350 1.474 0.000 0.262 163 T C 0.555 175.457 174.700 0.336 0.000 1.045 163 T CA 0.865 63.152 62.100 0.311 0.000 1.152 163 T CB -0.069 69.043 68.868 0.406 0.000 0.864 163 T HN 0.349 nan 8.240 nan 0.000 0.419 164 L N 1.322 122.615 121.223 0.118 0.000 2.408 164 L HA 0.534 5.759 4.340 1.474 0.000 0.268 164 L C -0.915 175.913 176.870 -0.070 0.000 0.986 164 L CA -1.097 53.785 54.840 0.069 0.000 0.820 164 L CB 1.936 43.921 42.059 -0.123 0.000 1.303 164 L HN 0.083 nan 8.230 nan 0.000 0.411 165 N N 2.261 120.946 118.700 -0.025 0.000 2.420 165 N HA 0.145 5.769 4.740 1.474 0.000 0.249 165 N C -0.639 174.874 175.510 0.005 0.000 1.033 165 N CA -0.001 52.942 53.050 -0.177 0.000 0.944 165 N CB 0.393 38.480 38.487 -0.667 0.000 1.113 165 N HN 0.590 nan 8.380 nan 0.000 0.502 166 E N 2.034 122.188 120.200 -0.077 0.000 2.240 166 E HA -0.170 5.065 4.350 1.474 0.000 0.194 166 E C -1.755 174.807 176.600 -0.063 0.000 1.385 166 E CA 0.085 56.498 56.400 0.022 0.000 0.686 166 E CB -0.541 29.274 29.700 0.191 0.000 1.125 166 E HN 0.674 nan 8.360 nan 0.000 0.359 167 P HA -0.223 nan 4.420 nan 0.000 0.219 167 P C 1.308 178.517 177.300 -0.152 0.000 1.146 167 P CA 1.290 64.143 63.100 -0.411 0.000 0.808 167 P CB -0.094 31.144 31.700 -0.771 0.000 0.779 168 W N 1.029 122.249 121.300 -0.133 0.000 2.338 168 W HA -0.190 5.378 4.660 1.513 0.000 0.304 168 W C 2.049 178.461 176.519 -0.177 0.000 1.212 168 W CA 1.409 58.761 57.345 0.011 0.000 1.264 168 W CB -0.780 28.694 29.460 0.023 0.000 1.142 168 W HN -0.297 nan 8.180 nan 0.000 0.512 169 V N 0.053 120.020 119.914 0.088 0.000 2.307 169 V HA -0.305 4.699 4.120 1.474 0.000 0.245 169 V C 2.127 177.904 176.094 -0.530 0.000 1.045 169 V CA 1.766 63.949 62.300 -0.195 0.000 1.024 169 V CB -1.226 30.521 31.823 -0.126 0.000 0.651 169 V HN 0.134 nan 8.190 nan 0.000 0.449 170 V N 0.493 120.070 119.914 -0.562 0.000 2.252 170 V HA -0.328 4.677 4.120 1.474 0.000 0.249 170 V C 2.694 178.594 176.094 -0.323 0.000 1.056 170 V CA 2.403 64.370 62.300 -0.554 0.000 1.022 170 V CB -1.260 30.257 31.823 -0.510 0.000 0.641 170 V HN 0.568 nan 8.190 nan 0.000 0.445 171 A N 0.063 122.666 122.820 -0.362 0.000 1.832 171 A HA -0.129 5.075 4.320 1.474 0.000 0.214 171 A C 2.110 179.480 177.584 -0.355 0.000 1.200 171 A CA 1.963 53.800 52.037 -0.333 0.000 0.610 171 A CB -0.514 18.253 19.000 -0.390 0.000 0.842 171 A HN 0.397 nan 8.150 nan 0.000 0.444 172 I N -0.139 120.032 120.570 -0.664 0.000 2.233 172 I HA -0.106 4.949 4.170 1.474 0.000 0.243 172 I C 2.475 178.341 176.117 -0.419 0.000 1.093 172 I CA 1.056 61.923 61.300 -0.721 0.000 1.380 172 I CB -1.448 35.691 38.000 -1.435 0.000 1.067 172 I HN 0.124 nan 8.210 nan 0.000 0.413 173 V N 1.098 120.705 119.914 -0.513 0.000 2.548 173 V HA -0.032 4.973 4.120 1.474 0.000 0.249 173 V C 2.489 178.374 176.094 -0.348 0.000 1.055 173 V CA 1.696 63.759 62.300 -0.396 0.000 1.065 173 V CB -1.189 30.254 31.823 -0.634 0.000 0.681 173 V HN 0.498 nan 8.190 nan 0.000 0.462 174 G N -1.398 107.185 108.800 -0.362 0.000 2.551 174 G HA2 -0.094 4.751 3.960 1.474 0.000 0.216 174 G HA3 -0.094 4.751 3.960 1.474 0.000 0.216 174 G C 1.086 175.672 174.900 -0.523 0.000 1.137 174 G CA 0.464 45.300 45.100 -0.438 0.000 0.798 174 G HN 0.662 nan 8.290 nan 0.000 0.536 175 H N -2.242 116.686 119.070 -0.235 0.000 3.622 175 H HA 0.318 5.757 4.556 1.473 0.000 0.259 175 H C 1.471 176.682 175.328 -0.196 0.000 1.145 175 H CA -0.288 55.651 56.048 -0.182 0.000 1.178 175 H CB 0.753 30.419 29.762 -0.159 0.000 1.542 175 H HN 0.215 nan 8.280 nan 0.000 0.586 176 L N -1.070 120.063 121.223 -0.150 0.000 2.435 176 L HA 0.187 5.412 4.340 1.474 0.000 0.195 176 L C 1.005 177.682 176.870 -0.321 0.000 1.072 176 L CA 1.320 56.001 54.840 -0.264 0.000 0.833 176 L CB -0.340 41.494 42.059 -0.375 0.000 1.081 176 L HN 0.072 nan 8.230 nan 0.000 0.485 177 Y N 0.562 120.770 120.300 -0.152 0.000 2.475 177 Y HA 0.327 5.764 4.550 1.479 0.000 0.289 177 Y C 1.876 177.722 175.900 -0.089 0.000 1.121 177 Y CA 0.820 58.856 58.100 -0.107 0.000 1.257 177 Y CB -0.273 38.114 38.460 -0.123 0.000 1.026 177 Y HN 0.327 nan 8.280 nan 0.000 0.555 178 G N -0.176 108.621 108.800 -0.005 0.000 2.168 178 G HA2 -0.294 4.550 3.960 1.474 0.000 0.257 178 G HA3 -0.294 4.550 3.960 1.474 0.000 0.257 178 G C 0.893 175.828 174.900 0.059 0.000 0.997 178 G CA 0.607 45.694 45.100 -0.021 0.000 0.708 178 G HN 0.294 nan 8.290 nan 0.000 0.520 179 V N -0.602 119.330 119.914 0.031 0.000 3.052 179 V HA 0.154 5.159 4.120 1.474 0.000 0.254 179 V C 1.302 177.538 176.094 0.237 0.000 1.100 179 V CA 1.516 63.894 62.300 0.129 0.000 1.112 179 V CB -0.228 31.596 31.823 0.002 0.000 0.738 179 V HN 0.665 nan 8.190 nan 0.000 0.469 180 H N -1.305 117.632 119.070 -0.222 0.000 2.710 180 H HA 0.668 6.107 4.556 1.473 0.000 0.361 180 H C 0.275 174.769 175.328 -1.389 0.000 1.175 180 H CA -0.665 55.049 56.048 -0.557 0.000 1.206 180 H CB 1.535 31.120 29.762 -0.294 0.000 1.750 180 H HN 0.310 nan 8.280 nan 0.000 0.553 181 A N 2.188 123.766 122.820 -2.069 0.000 2.531 181 A HA 0.029 5.234 4.320 1.474 0.000 0.236 181 A C -1.658 175.423 177.584 -0.837 0.000 1.062 181 A CA -0.824 50.166 52.037 -1.745 0.000 0.760 181 A CB -0.168 17.790 19.000 -1.737 0.000 0.995 181 A HN 0.600 nan 8.150 nan 0.000 0.501 182 P HA 0.141 nan 4.420 nan 0.000 0.257 182 P C 0.710 177.823 177.300 -0.312 0.000 1.325 182 P CA 0.913 63.753 63.100 -0.433 0.000 0.850 182 P CB 0.045 31.608 31.700 -0.229 0.000 1.324 183 G N 0.157 108.688 108.800 -0.449 0.000 2.149 183 G HA2 -0.272 4.573 3.960 1.474 0.000 0.235 183 G HA3 -0.272 4.573 3.960 1.474 0.000 0.235 183 G C -0.207 174.659 174.900 -0.055 0.000 1.018 183 G CA 0.089 45.140 45.100 -0.081 0.000 0.728 183 G HN 0.430 nan 8.290 nan 0.000 0.508 184 M N -0.282 119.221 119.600 -0.161 0.000 2.444 184 M HA 0.709 6.074 4.480 1.474 0.000 0.319 184 M C 0.329 176.591 176.300 -0.064 0.000 1.183 184 M CA -0.795 54.458 55.300 -0.078 0.000 1.032 184 M CB 0.820 33.386 32.600 -0.056 0.000 1.569 184 M HN 0.130 nan 8.290 nan 0.000 0.468 185 R N 2.532 123.008 120.500 -0.039 0.000 2.547 185 R HA 0.286 5.510 4.340 1.474 0.000 0.280 185 R C -1.581 174.689 176.300 -0.049 0.000 1.630 185 R CA -0.463 55.600 56.100 -0.062 0.000 1.470 185 R CB 0.459 30.726 30.300 -0.055 0.000 1.178 185 R HN 0.537 nan 8.270 nan 0.000 0.591 186 D N 2.807 123.181 120.400 -0.043 0.000 2.616 186 D HA 0.087 5.612 4.640 1.474 0.000 0.238 186 D C 0.398 176.677 176.300 -0.034 0.000 1.354 186 D CA -0.445 53.550 54.000 -0.008 0.000 0.970 186 D CB 1.582 42.403 40.800 0.036 0.000 1.369 186 D HN 0.350 nan 8.370 nan 0.000 0.585 187 I N 3.647 124.157 120.570 -0.099 0.000 2.454 187 I HA -0.239 4.816 4.170 1.474 0.000 0.254 187 I C 0.977 176.976 176.117 -0.197 0.000 1.156 187 I CA 1.123 62.261 61.300 -0.270 0.000 1.433 187 I CB 0.157 37.797 38.000 -0.601 0.000 1.082 187 I HN 0.406 nan 8.210 nan 0.000 0.432 188 Y N -0.363 119.879 120.300 -0.096 0.000 2.220 188 Y HA -0.159 5.276 4.550 1.476 0.000 0.291 188 Y C 2.438 178.354 175.900 0.027 0.000 1.129 188 Y CA 1.400 59.526 58.100 0.043 0.000 1.161 188 Y CB -0.773 37.721 38.460 0.057 0.000 0.997 188 Y HN -0.063 nan 8.280 nan 0.000 0.522 189 V N -0.133 119.869 119.914 0.147 0.000 2.343 189 V HA -0.347 4.658 4.120 1.474 0.000 0.247 189 V C 2.519 178.572 176.094 -0.068 0.000 1.051 189 V CA 1.741 64.069 62.300 0.047 0.000 1.036 189 V CB -1.372 30.486 31.823 0.059 0.000 0.654 189 V HN 0.464 nan 8.190 nan 0.000 0.451 190 A N -0.531 122.226 122.820 -0.105 0.000 1.908 190 A HA -0.218 4.987 4.320 1.474 0.000 0.218 190 A C 2.015 179.375 177.584 -0.373 0.000 1.181 190 A CA 2.060 53.928 52.037 -0.281 0.000 0.627 190 A CB -0.714 18.077 19.000 -0.349 0.000 0.818 190 A HN 0.495 nan 8.150 nan 0.000 0.445 191 F N -0.538 119.327 119.950 -0.141 0.000 2.367 191 F HA 0.046 5.457 4.527 1.474 0.000 0.298 191 F C 2.451 178.208 175.800 -0.071 0.000 1.094 191 F CA 0.990 58.913 58.000 -0.127 0.000 1.409 191 F CB -0.156 38.750 39.000 -0.157 0.000 1.064 191 F HN 0.090 nan 8.300 nan 0.000 0.528 192 R N 0.049 120.611 120.500 0.103 0.000 2.096 192 R HA -0.148 5.077 4.340 1.474 0.000 0.235 192 R C 2.446 178.783 176.300 0.061 0.000 1.127 192 R CA 1.255 57.412 56.100 0.096 0.000 0.968 192 R CB -0.716 29.633 30.300 0.083 0.000 0.861 192 R HN 0.265 nan 8.270 nan 0.000 0.440 193 A N 0.632 123.404 122.820 -0.079 0.000 1.902 193 A HA -0.122 5.083 4.320 1.474 0.000 0.217 193 A C 2.352 179.891 177.584 -0.074 0.000 1.181 193 A CA 1.390 53.345 52.037 -0.137 0.000 0.623 193 A CB -0.619 18.103 19.000 -0.463 0.000 0.818 193 A HN 0.117 nan 8.150 nan 0.000 0.443 194 V N -0.466 119.401 119.914 -0.080 0.000 2.252 194 V HA -0.333 4.672 4.120 1.474 0.000 0.249 194 V C 2.512 178.735 176.094 0.214 0.000 1.056 194 V CA 2.710 65.041 62.300 0.052 0.000 1.022 194 V CB -0.952 30.834 31.823 -0.062 0.000 0.641 194 V HN 0.831 nan 8.190 nan 0.000 0.445 195 H N 0.493 119.646 119.070 0.139 0.000 2.357 195 H HA -0.085 5.355 4.556 1.474 0.000 0.301 195 H C 2.214 177.649 175.328 0.177 0.000 1.082 195 H CA 1.902 58.088 56.048 0.229 0.000 1.342 195 H CB -0.066 29.832 29.762 0.225 0.000 1.389 195 H HN 0.365 nan 8.280 nan 0.000 0.511 196 N N 0.058 118.857 118.700 0.165 0.000 2.244 196 N HA -0.100 5.525 4.740 1.474 0.000 0.183 196 N C 2.024 177.612 175.510 0.130 0.000 1.016 196 N CA 0.817 53.941 53.050 0.123 0.000 0.866 196 N CB -0.187 38.403 38.487 0.170 0.000 0.980 196 N HN 0.365 nan 8.380 nan 0.000 0.430 197 L N 0.630 121.880 121.223 0.045 0.000 2.046 197 L HA -0.105 5.119 4.340 1.474 0.000 0.208 197 L C 2.277 179.142 176.870 -0.009 0.000 1.077 197 L CA 0.809 55.552 54.840 -0.161 0.000 0.747 197 L CB -0.405 41.437 42.059 -0.362 0.000 0.896 197 L HN 0.111 nan 8.230 nan 0.000 0.432 198 L N -0.677 120.604 121.223 0.097 0.000 2.012 198 L HA -0.241 4.984 4.340 1.474 0.000 0.210 198 L C 2.869 179.784 176.870 0.075 0.000 1.073 198 L CA 1.399 56.312 54.840 0.121 0.000 0.748 198 L CB -0.391 41.730 42.059 0.103 0.000 0.891 198 L HN 0.215 nan 8.230 nan 0.000 0.431 199 R N -0.424 120.059 120.500 -0.029 0.000 2.081 199 R HA -0.149 5.075 4.340 1.474 0.000 0.235 199 R C 2.383 178.726 176.300 0.070 0.000 1.131 199 R CA 1.333 57.424 56.100 -0.015 0.000 0.960 199 R CB -0.533 29.730 30.300 -0.061 0.000 0.856 199 R HN 0.367 nan 8.270 nan 0.000 0.436 200 A N 0.729 123.618 122.820 0.113 0.000 1.873 200 A HA -0.237 4.968 4.320 1.474 0.000 0.215 200 A C 1.991 179.744 177.584 0.282 0.000 1.186 200 A CA 1.824 53.984 52.037 0.205 0.000 0.616 200 A CB -0.797 18.293 19.000 0.151 0.000 0.823 200 A HN 0.518 nan 8.150 nan 0.000 0.442 201 H N 0.200 119.310 119.070 0.067 0.000 2.265 201 H HA -0.077 5.366 4.556 1.478 0.000 0.295 201 H C 2.079 177.475 175.328 0.114 0.000 1.084 201 H CA 2.602 58.716 56.048 0.110 0.000 1.261 201 H CB -0.417 29.344 29.762 -0.003 0.000 1.360 201 H HN 0.358 nan 8.280 nan 0.000 0.487 202 A N 0.318 123.074 122.820 -0.107 0.000 1.933 202 A HA -0.185 5.020 4.320 1.474 0.000 0.218 202 A C 2.472 179.990 177.584 -0.109 0.000 1.175 202 A CA 1.824 53.752 52.037 -0.182 0.000 0.628 202 A CB -0.695 18.306 19.000 0.002 0.000 0.814 202 A HN 0.486 nan 8.150 nan 0.000 0.444 203 R N -0.100 120.397 120.500 -0.005 0.000 2.092 203 R HA 0.009 5.234 4.340 1.474 0.000 0.231 203 R C 2.150 178.468 176.300 0.030 0.000 1.119 203 R CA 1.639 57.754 56.100 0.026 0.000 0.970 203 R CB -0.611 29.728 30.300 0.065 0.000 0.864 203 R HN 0.411 nan 8.270 nan 0.000 0.440 204 A N -0.365 122.493 122.820 0.065 0.000 1.902 204 A HA -0.084 5.121 4.320 1.474 0.000 0.217 204 A C 2.234 179.863 177.584 0.074 0.000 1.181 204 A CA 1.659 53.730 52.037 0.056 0.000 0.623 204 A CB -0.608 18.444 19.000 0.085 0.000 0.818 204 A HN 0.184 nan 8.150 nan 0.000 0.443 205 V N 0.305 120.159 119.914 -0.100 0.000 2.358 205 V HA -0.261 4.744 4.120 1.474 0.000 0.246 205 V C 2.518 178.598 176.094 -0.024 0.000 1.047 205 V CA 2.320 64.543 62.300 -0.128 0.000 1.035 205 V CB -0.665 30.994 31.823 -0.274 0.000 0.658 205 V HN 0.683 nan 8.190 nan 0.000 0.452 206 K N 0.131 120.509 120.400 -0.036 0.000 2.032 206 K HA -0.187 5.017 4.320 1.474 0.000 0.209 206 K C 2.089 178.685 176.600 -0.006 0.000 1.048 206 K CA 1.900 58.175 56.287 -0.020 0.000 0.927 206 K CB -0.261 32.226 32.500 -0.022 0.000 0.712 206 K HN 0.326 nan 8.250 nan 0.000 0.441 207 V N 1.158 121.092 119.914 0.032 0.000 2.332 207 V HA -0.246 4.758 4.120 1.474 0.000 0.248 207 V C 2.107 178.214 176.094 0.021 0.000 1.055 207 V CA 1.957 64.290 62.300 0.056 0.000 1.038 207 V CB -0.652 31.232 31.823 0.101 0.000 0.651 207 V HN 0.337 nan 8.190 nan 0.000 0.450 208 F N 1.334 121.146 119.950 -0.230 0.000 2.120 208 F HA -0.200 5.214 4.527 1.477 0.000 0.300 208 F C 2.551 178.086 175.800 -0.443 0.000 1.095 208 F CA 1.679 59.233 58.000 -0.745 0.000 1.249 208 F CB -0.210 38.244 39.000 -0.910 0.000 0.995 208 F HN 0.008 nan 8.300 nan 0.000 0.480 209 R N 0.744 121.129 120.500 -0.192 0.000 2.120 209 R HA -0.124 5.100 4.340 1.474 0.000 0.234 209 R C 2.030 178.192 176.300 -0.231 0.000 1.123 209 R CA 1.503 57.481 56.100 -0.202 0.000 0.975 209 R CB -1.054 29.199 30.300 -0.079 0.000 0.866 209 R HN 0.483 nan 8.270 nan 0.000 0.446 210 E N -0.680 119.407 120.200 -0.189 0.000 2.208 210 E HA -0.048 5.187 4.350 1.474 0.000 0.193 210 E C 1.074 177.554 176.600 -0.200 0.000 0.988 210 E CA 1.321 57.628 56.400 -0.156 0.000 0.828 210 E CB 0.212 29.855 29.700 -0.095 0.000 0.763 210 E HN 0.268 nan 8.360 nan 0.000 0.478 211 T N -0.380 113.993 114.554 -0.301 0.000 3.038 211 T HA 0.105 5.339 4.350 1.474 0.000 0.244 211 T C 0.529 174.989 174.700 -0.400 0.000 1.016 211 T CA 0.099 62.029 62.100 -0.283 0.000 1.098 211 T CB 0.789 69.546 68.868 -0.185 0.000 0.954 211 T HN -0.157 nan 8.240 nan 0.000 0.469 212 V N 3.678 123.151 119.914 -0.733 0.000 2.250 212 V HA 0.297 5.301 4.120 1.474 0.000 0.268 212 V C 0.697 176.376 176.094 -0.692 0.000 1.043 212 V CA -0.654 61.177 62.300 -0.782 0.000 0.814 212 V CB 1.182 32.264 31.823 -1.236 0.000 1.072 212 V HN 0.209 nan 8.190 nan 0.000 0.451 213 K N 2.272 122.452 120.400 -0.366 0.000 2.288 213 K HA -0.037 5.167 4.320 1.474 0.000 0.201 213 K C 0.888 177.389 176.600 -0.165 0.000 1.048 213 K CA 0.906 57.044 56.287 -0.248 0.000 0.956 213 K CB 0.157 32.565 32.500 -0.154 0.000 0.746 213 K HN 0.833 nan 8.250 nan 0.000 0.461 214 D N -0.423 119.898 120.400 -0.132 0.000 2.559 214 D HA 0.134 5.659 4.640 1.474 0.000 0.234 214 D C 0.551 176.863 176.300 0.020 0.000 1.226 214 D CA -0.387 53.590 54.000 -0.038 0.000 0.830 214 D CB -0.004 40.786 40.800 -0.016 0.000 1.028 214 D HN -0.020 nan 8.370 nan 0.000 0.492 215 G N -0.314 108.499 108.800 0.020 0.000 2.552 215 G HA2 0.602 5.447 3.960 1.474 0.000 0.324 215 G HA3 0.602 5.447 3.960 1.474 0.000 0.324 215 G C -0.695 174.456 174.900 0.417 0.000 1.217 215 G CA -0.893 44.369 45.100 0.270 0.000 0.989 215 G HN 0.010 nan 8.290 nan 0.000 0.490 216 K N -0.541 120.106 120.400 0.412 0.000 2.318 216 K HA 0.615 5.820 4.320 1.474 0.000 0.249 216 K C -1.294 175.410 176.600 0.173 0.000 0.942 216 K CA -0.583 55.903 56.287 0.332 0.000 0.808 216 K CB 2.870 35.557 32.500 0.312 0.000 1.189 216 K HN 0.377 nan 8.250 nan 0.000 0.428 217 I N 0.665 121.194 120.570 -0.068 0.000 2.730 217 I HA 0.631 5.685 4.170 1.474 0.000 0.298 217 I C -0.577 175.186 176.117 -0.590 0.000 1.089 217 I CA -0.191 60.865 61.300 -0.407 0.000 1.041 217 I CB 1.970 39.357 38.000 -1.022 0.000 1.235 217 I HN 0.781 nan 8.210 nan 0.000 0.423 218 G N 6.091 114.320 108.800 -0.952 0.000 2.846 218 G HA2 0.649 5.493 3.960 1.474 0.000 0.299 218 G HA3 0.649 5.493 3.960 1.474 0.000 0.299 218 G C -1.935 172.618 174.900 -0.578 0.000 1.242 218 G CA -0.549 43.816 45.100 -1.224 0.000 0.800 218 G HN 0.731 nan 8.290 nan 0.000 0.538 219 I N -0.997 119.242 120.570 -0.552 0.000 2.918 219 I HA 0.639 5.694 4.170 1.474 0.000 0.301 219 I C -1.584 174.097 176.117 -0.726 0.000 1.312 219 I CA -0.908 60.081 61.300 -0.519 0.000 1.007 219 I CB 2.229 39.852 38.000 -0.629 0.000 1.281 219 I HN 0.397 nan 8.210 nan 0.000 0.440 220 V N 6.329 125.804 119.914 -0.733 0.000 2.495 220 V HA 0.549 5.554 4.120 1.474 0.000 0.298 220 V C -0.997 174.638 176.094 -0.764 0.000 1.031 220 V CA -0.340 61.600 62.300 -0.599 0.000 0.871 220 V CB 1.647 33.319 31.823 -0.251 0.000 0.988 220 V HN 0.451 nan 8.190 nan 0.000 0.432 221 F N 3.734 123.691 119.950 0.012 0.000 2.508 221 F HA 0.488 5.893 4.527 1.464 0.000 0.325 221 F C 0.609 176.459 175.800 0.082 0.000 1.090 221 F CA -1.334 56.679 58.000 0.023 0.000 0.945 221 F CB 1.327 40.396 39.000 0.115 0.000 1.156 221 F HN 0.571 nan 8.300 nan 0.000 0.463 222 N N 2.665 121.512 118.700 0.246 0.000 2.482 222 N HA 0.225 5.850 4.740 1.474 0.000 0.260 222 N C -1.119 174.488 175.510 0.162 0.000 1.236 222 N CA -0.155 52.994 53.050 0.165 0.000 0.938 222 N CB 0.946 39.468 38.487 0.058 0.000 1.128 222 N HN 0.658 nan 8.380 nan 0.000 0.448 223 N N -0.884 117.923 118.700 0.178 0.000 2.405 223 N HA 0.412 6.037 4.740 1.474 0.000 0.274 223 N C -0.997 174.611 175.510 0.163 0.000 1.170 223 N CA -0.706 52.476 53.050 0.220 0.000 0.848 223 N CB 2.248 41.003 38.487 0.447 0.000 1.629 223 N HN 0.756 nan 8.380 nan 0.000 0.481 224 G N -0.210 108.614 108.800 0.041 0.000 2.537 224 G HA2 0.430 5.275 3.960 1.474 0.000 0.308 224 G HA3 0.430 5.275 3.960 1.474 0.000 0.308 224 G C -1.871 172.948 174.900 -0.135 0.000 1.237 224 G CA -0.273 44.741 45.100 -0.143 0.000 0.968 224 G HN 0.432 nan 8.290 nan 0.000 0.481 225 Y N 1.503 121.703 120.300 -0.167 0.000 2.518 225 Y HA 0.621 5.935 4.550 1.274 0.000 0.344 225 Y C -1.094 174.540 175.900 -0.443 0.000 0.982 225 Y CA -2.325 55.622 58.100 -0.255 0.000 1.234 225 Y CB -0.062 38.388 38.460 -0.016 0.000 1.114 225 Y HN 0.230 nan 8.280 nan 0.000 0.515 226 F N 4.217 123.971 119.950 -0.327 0.000 2.410 226 F HA 0.428 5.942 4.527 1.645 0.000 0.348 226 F C 0.291 175.735 175.800 -0.594 0.000 1.106 226 F CA -0.384 57.429 58.000 -0.313 0.000 1.163 226 F CB 0.921 39.841 39.000 -0.134 0.000 1.129 226 F HN 0.402 nan 8.300 nan 0.000 0.516 227 E N 4.011 124.056 120.200 -0.257 0.000 2.312 227 E HA 0.367 5.602 4.350 1.474 0.000 0.267 227 E C -2.666 173.884 176.600 -0.084 0.000 0.894 227 E CA -2.386 53.846 56.400 -0.279 0.000 0.773 227 E CB 2.359 31.840 29.700 -0.364 0.000 1.241 227 E HN 0.208 nan 8.360 nan 0.000 0.432 228 P HA 0.073 nan 4.420 nan 0.000 0.280 228 P C -0.209 177.093 177.300 0.002 0.000 1.244 228 P CA 0.022 63.115 63.100 -0.012 0.000 0.784 228 P CB 1.447 33.144 31.700 -0.005 0.000 0.913 229 A N 3.179 126.011 122.820 0.020 0.000 2.067 229 A HA 0.028 5.232 4.320 1.474 0.000 0.219 229 A C 1.111 178.711 177.584 0.027 0.000 1.158 229 A CA 1.623 53.678 52.037 0.030 0.000 0.661 229 A CB -0.580 18.445 19.000 0.041 0.000 0.801 229 A HN 0.753 nan 8.150 nan 0.000 0.452 230 S N -4.212 111.502 115.700 0.023 0.000 2.790 230 S HA 0.600 5.954 4.470 1.474 0.000 0.292 230 S C 0.333 174.943 174.600 0.016 0.000 1.197 230 S CA 0.456 58.669 58.200 0.021 0.000 0.851 230 S CB 0.887 64.101 63.200 0.023 0.000 1.217 230 S HN 0.632 nan 8.310 nan 0.000 0.526 231 E N -0.228 119.981 120.200 0.013 0.000 2.474 231 E HA 0.307 5.541 4.350 1.474 0.000 0.194 231 E C 0.341 176.942 176.600 0.002 0.000 1.041 231 E CA 0.050 56.456 56.400 0.010 0.000 0.874 231 E CB -0.504 29.203 29.700 0.011 0.000 0.914 231 E HN 0.639 nan 8.360 nan 0.000 0.498 232 K N -0.178 120.222 120.400 -0.001 0.000 2.559 232 K HA 0.269 5.474 4.320 1.474 0.000 0.279 232 K C 1.641 178.225 176.600 -0.026 0.000 0.967 232 K CA 0.567 56.844 56.287 -0.017 0.000 1.000 232 K CB 0.677 33.166 32.500 -0.018 0.000 0.890 232 K HN 0.389 nan 8.250 nan 0.000 0.501 233 E N 3.040 123.212 120.200 -0.047 0.000 2.204 233 E HA -0.191 5.044 4.350 1.474 0.000 0.194 233 E C 1.535 178.094 176.600 -0.068 0.000 0.989 233 E CA 1.609 57.980 56.400 -0.049 0.000 0.824 233 E CB -0.623 nan 29.700 nan 0.000 0.756 233 E HN 0.793 nan 8.360 nan 0.000 0.477 234 E N 0.651 120.778 120.200 -0.122 0.000 2.208 234 E HA -0.176 5.059 4.350 1.474 0.000 0.193 234 E C 0.932 177.527 176.600 -0.007 0.000 0.988 234 E CA 1.317 57.612 56.400 -0.174 0.000 0.828 234 E CB -0.143 29.254 29.700 -0.505 0.000 0.763 234 E HN 0.453 nan 8.360 nan 0.000 0.478 235 D N 1.435 121.845 120.400 0.017 0.000 2.123 235 D HA -0.004 5.521 4.640 1.474 0.000 0.200 235 D C 2.227 178.544 176.300 0.027 0.000 0.976 235 D CA 0.817 54.844 54.000 0.046 0.000 0.831 235 D CB -0.188 40.634 40.800 0.037 0.000 0.974 235 D HN 0.271 nan 8.370 nan 0.000 0.469 236 I N 0.615 121.193 120.570 0.015 0.000 2.315 236 I HA -0.187 4.868 4.170 1.474 0.000 0.248 236 I C 2.426 178.563 176.117 0.032 0.000 1.117 236 I CA 0.816 62.129 61.300 0.021 0.000 1.404 236 I CB -0.134 37.878 38.000 0.019 0.000 1.071 236 I HN -0.081 nan 8.210 nan 0.000 0.419 237 R N 0.919 121.434 120.500 0.025 0.000 2.092 237 R HA -0.073 5.152 4.340 1.474 0.000 0.231 237 R C 2.452 178.795 176.300 0.071 0.000 1.119 237 R CA 1.370 57.495 56.100 0.041 0.000 0.970 237 R CB -0.439 29.867 30.300 0.010 0.000 0.864 237 R HN 0.357 nan 8.270 nan 0.000 0.440 238 A N 0.854 123.712 122.820 0.063 0.000 1.908 238 A HA -0.128 5.077 4.320 1.474 0.000 0.218 238 A C 2.392 179.990 177.584 0.022 0.000 1.181 238 A CA 1.486 53.556 52.037 0.057 0.000 0.627 238 A CB -0.573 18.450 19.000 0.039 0.000 0.818 238 A HN 0.106 nan 8.150 nan 0.000 0.445 239 V N -0.166 119.750 119.914 0.003 0.000 2.343 239 V HA -0.259 4.745 4.120 1.474 0.000 0.247 239 V C 2.645 178.753 176.094 0.022 0.000 1.051 239 V CA 2.355 64.642 62.300 -0.022 0.000 1.036 239 V CB -0.797 31.030 31.823 0.007 0.000 0.654 239 V HN 0.679 nan 8.190 nan 0.000 0.451 240 R N -0.628 119.921 120.500 0.083 0.000 2.081 240 R HA -0.194 5.030 4.340 1.474 0.000 0.235 240 R C 2.235 178.609 176.300 0.123 0.000 1.131 240 R CA 1.933 58.115 56.100 0.137 0.000 0.960 240 R CB -0.456 29.922 30.300 0.130 0.000 0.856 240 R HN 0.457 nan 8.270 nan 0.000 0.436 241 F N 0.817 120.750 119.950 -0.027 0.000 2.069 241 F HA -0.261 5.154 4.527 1.480 0.000 0.298 241 F C 1.974 177.707 175.800 -0.112 0.000 1.113 241 F CA 1.682 59.641 58.000 -0.068 0.000 1.214 241 F CB -0.165 38.754 39.000 -0.135 0.000 0.978 241 F HN 0.007 nan 8.300 nan 0.000 0.474 242 M N -0.469 118.924 119.600 -0.344 0.000 2.159 242 M HA -0.211 5.153 4.480 1.474 0.000 0.263 242 M C 2.280 178.189 176.300 -0.651 0.000 1.063 242 M CA 1.917 56.757 55.300 -0.766 0.000 1.110 242 M CB -1.895 29.923 32.600 -1.305 0.000 1.374 242 M HN 0.376 nan 8.290 nan 0.000 0.411 243 H N 0.592 119.455 119.070 -0.345 0.000 2.321 243 H HA -0.108 5.324 4.556 1.459 0.000 0.300 243 H C 1.981 177.229 175.328 -0.134 0.000 1.087 243 H CA 2.144 58.177 56.048 -0.024 0.000 1.319 243 H CB -0.062 29.807 29.762 0.178 0.000 1.379 243 H HN 0.441 nan 8.280 nan 0.000 0.501 244 Q N -1.470 118.195 119.800 -0.225 0.000 2.167 244 Q HA -0.110 5.114 4.340 1.474 0.000 0.202 244 Q C 1.718 177.577 176.000 -0.236 0.000 0.970 244 Q CA 1.336 56.992 55.803 -0.245 0.000 0.855 244 Q CB -0.055 28.642 28.738 -0.067 0.000 0.911 244 Q HN 0.459 nan 8.270 nan 0.000 0.438 245 F N 0.966 120.587 119.950 -0.549 0.000 2.220 245 F HA 0.070 5.483 4.527 1.478 0.000 0.290 245 F C 1.603 177.214 175.800 -0.316 0.000 1.080 245 F CA 0.869 58.603 58.000 -0.444 0.000 1.318 245 F CB 0.042 38.551 39.000 -0.819 0.000 1.063 245 F HN -0.034 nan 8.300 nan 0.000 0.498 246 N N 0.287 118.612 118.700 -0.626 0.000 2.392 246 N HA -0.012 5.612 4.740 1.474 0.000 0.177 246 N C -0.096 175.035 175.510 -0.632 0.000 1.066 246 N CA 0.242 52.699 53.050 -0.989 0.000 0.895 246 N CB -0.040 38.088 38.487 -0.598 0.000 0.988 246 N HN 0.257 nan 8.380 nan 0.000 0.457 247 N N 0.459 118.939 118.700 -0.367 0.000 2.671 247 N HA 0.081 5.706 4.740 1.474 0.000 0.303 247 N C 1.091 176.385 175.510 -0.360 0.000 1.277 247 N CA -0.555 52.335 53.050 -0.266 0.000 0.933 247 N CB -0.060 38.286 38.487 -0.236 0.000 1.190 247 N HN 0.031 nan 8.380 nan 0.000 0.600 248 Y N -0.995 119.239 120.300 -0.110 0.000 2.298 248 Y HA 0.028 5.454 4.550 1.459 0.000 0.287 248 Y C -1.249 174.415 175.900 -0.394 0.000 1.164 248 Y CA 0.835 58.698 58.100 -0.395 0.000 1.229 248 Y CB -2.168 36.197 38.460 -0.159 0.000 0.977 248 Y HN 0.442 nan 8.280 nan 0.000 0.538 249 P HA -0.172 nan 4.420 nan 0.000 0.218 249 P C 1.834 179.039 177.300 -0.158 0.000 1.149 249 P CA 1.175 64.199 63.100 -0.127 0.000 0.817 249 P CB -0.063 31.527 31.700 -0.182 0.000 0.785 250 L N -1.666 119.411 121.223 -0.243 0.000 2.081 250 L HA -0.157 5.068 4.340 1.474 0.000 0.212 250 L C 1.758 178.342 176.870 -0.478 0.000 1.080 250 L CA 2.077 56.741 54.840 -0.293 0.000 0.754 250 L CB -1.084 40.717 42.059 -0.430 0.000 0.893 250 L HN -0.103 nan 8.230 nan 0.000 0.433 251 F N -2.288 117.520 119.950 -0.237 0.000 2.559 251 F HA 0.141 5.548 4.527 1.468 0.000 0.286 251 F C 2.040 177.653 175.800 -0.312 0.000 1.108 251 F CA 0.209 58.059 58.000 -0.249 0.000 1.436 251 F CB -0.245 38.561 39.000 -0.323 0.000 1.130 251 F HN -0.142 nan 8.300 nan 0.000 0.584 252 L N -0.238 120.807 121.223 -0.298 0.000 2.240 252 L HA -0.097 5.127 4.340 1.474 0.000 0.211 252 L C 1.873 178.470 176.870 -0.454 0.000 1.106 252 L CA 0.872 55.464 54.840 -0.414 0.000 0.793 252 L CB -0.525 41.142 42.059 -0.655 0.000 0.927 252 L HN 0.176 nan 8.230 nan 0.000 0.446 253 N N -0.036 118.512 118.700 -0.253 0.000 2.142 253 N HA -0.115 5.510 4.740 1.474 0.000 0.186 253 N C -0.957 174.546 175.510 -0.011 0.000 1.023 253 N CA 1.232 54.312 53.050 0.050 0.000 0.852 253 N CB -0.410 38.185 38.487 0.180 0.000 0.998 253 N HN 0.055 nan 8.380 nan 0.000 0.424 254 P HA -0.102 nan 4.420 nan 0.000 0.214 254 P C 1.193 178.427 177.300 -0.109 0.000 1.163 254 P CA 1.146 64.136 63.100 -0.182 0.000 0.883 254 P CB 0.079 31.585 31.700 -0.324 0.000 0.788 255 I N -2.787 117.699 120.570 -0.140 0.000 2.226 255 I HA -0.266 4.789 4.170 1.474 0.000 0.245 255 I C 2.038 178.002 176.117 -0.256 0.000 1.100 255 I CA 1.712 62.885 61.300 -0.211 0.000 1.374 255 I CB -0.432 37.387 38.000 -0.301 0.000 1.057 255 I HN -0.039 nan 8.210 nan 0.000 0.413 256 Y N -0.111 120.173 120.300 -0.028 0.000 2.503 256 Y HA 0.115 5.548 4.550 1.472 0.000 0.277 256 Y C 2.141 178.098 175.900 0.095 0.000 1.102 256 Y CA 0.482 58.615 58.100 0.055 0.000 1.261 256 Y CB 0.125 38.663 38.460 0.130 0.000 1.096 256 Y HN -0.041 nan 8.280 nan 0.000 0.546 257 R N -1.043 119.596 120.500 0.232 0.000 2.437 257 R HA 0.286 5.511 4.340 1.474 0.000 0.257 257 R C 1.155 177.513 176.300 0.096 0.000 0.927 257 R CA 0.569 56.776 56.100 0.179 0.000 1.078 257 R CB 0.703 31.135 30.300 0.220 0.000 1.161 257 R HN 0.265 nan 8.270 nan 0.000 0.529 258 G N 1.816 110.646 108.800 0.049 0.000 2.160 258 G HA2 -0.265 4.580 3.960 1.474 0.000 0.251 258 G HA3 -0.265 4.580 3.960 1.474 0.000 0.251 258 G C -0.389 174.517 174.900 0.010 0.000 1.008 258 G CA 0.746 45.854 45.100 0.014 0.000 0.724 258 G HN 0.387 nan 8.290 nan 0.000 0.514 259 D N -2.009 118.395 120.400 0.006 0.000 2.622 259 D HA 0.488 6.013 4.640 1.474 0.000 0.255 259 D C -0.209 176.065 176.300 -0.043 0.000 1.246 259 D CA -0.669 53.351 54.000 0.034 0.000 0.795 259 D CB 0.690 41.569 40.800 0.131 0.000 1.369 259 D HN -0.059 nan 8.370 nan 0.000 0.425 260 Y N 0.447 120.826 120.300 0.132 0.000 2.426 260 Y HA 0.258 5.691 4.550 1.472 0.000 0.344 260 Y C -1.403 174.533 175.900 0.060 0.000 1.256 260 Y CA -1.000 57.123 58.100 0.038 0.000 1.451 260 Y CB -0.201 38.231 38.460 -0.048 0.000 1.342 260 Y HN 0.079 nan 8.280 nan 0.000 0.600 261 P HA -0.057 nan 4.420 nan 0.000 0.266 261 P C 0.494 177.888 177.300 0.156 0.000 1.195 261 P CA 0.269 63.469 63.100 0.167 0.000 0.768 261 P CB 0.600 32.376 31.700 0.125 0.000 0.838 262 E N 2.160 122.440 120.200 0.133 0.000 2.097 262 E HA -0.197 5.038 4.350 1.474 0.000 0.196 262 E C 1.438 178.108 176.600 0.117 0.000 1.000 262 E CA 1.245 57.713 56.400 0.113 0.000 0.804 262 E CB -0.306 29.451 29.700 0.094 0.000 0.740 262 E HN 0.396 nan 8.360 nan 0.000 0.454 263 L N -0.096 121.215 121.223 0.148 0.000 2.217 263 L HA -0.114 5.111 4.340 1.474 0.000 0.211 263 L C 2.347 179.386 176.870 0.281 0.000 1.107 263 L CA 0.275 55.242 54.840 0.211 0.000 0.783 263 L CB -0.124 42.106 42.059 0.285 0.000 0.919 263 L HN 0.117 nan 8.230 nan 0.000 0.442 264 V N 0.144 120.185 119.914 0.212 0.000 2.323 264 V HA -0.248 4.757 4.120 1.474 0.000 0.244 264 V C 2.406 178.535 176.094 0.058 0.000 1.041 264 V CA 1.392 63.812 62.300 0.200 0.000 1.025 264 V CB -0.247 31.669 31.823 0.155 0.000 0.656 264 V HN 0.326 nan 8.190 nan 0.000 0.451 265 L N -0.033 121.201 121.223 0.019 0.000 2.042 265 L HA -0.254 4.970 4.340 1.474 0.000 0.210 265 L C 2.594 179.407 176.870 -0.095 0.000 1.076 265 L CA 2.190 56.984 54.840 -0.077 0.000 0.749 265 L CB -0.592 41.473 42.059 0.010 0.000 0.893 265 L HN 0.446 nan 8.230 nan 0.000 0.432 266 E N 0.063 120.259 120.200 -0.007 0.000 2.085 266 E HA -0.295 4.940 4.350 1.474 0.000 0.194 266 E C 2.079 178.643 176.600 -0.059 0.000 0.994 266 E CA 1.668 58.053 56.400 -0.025 0.000 0.801 266 E CB -0.147 29.565 29.700 0.021 0.000 0.743 266 E HN 0.394 nan 8.360 nan 0.000 0.453 267 F N 0.070 119.919 119.950 -0.169 0.000 2.234 267 F HA 0.178 5.592 4.527 1.479 0.000 0.296 267 F C 1.606 177.210 175.800 -0.327 0.000 1.089 267 F CA 1.415 59.277 58.000 -0.229 0.000 1.343 267 F CB -0.016 38.873 39.000 -0.184 0.000 1.040 267 F HN 0.064 nan 8.300 nan 0.000 0.498 268 A N 0.218 122.651 122.820 -0.645 0.000 2.508 268 A HA 0.222 5.427 4.320 1.474 0.000 0.257 268 A C 1.846 178.875 177.584 -0.925 0.000 1.226 268 A CA 0.057 51.459 52.037 -1.058 0.000 0.947 268 A CB -0.590 17.577 19.000 -1.388 0.000 1.079 268 A HN 0.446 nan 8.150 nan 0.000 0.531 269 R N 0.506 120.619 120.500 -0.646 0.000 2.117 269 R HA -0.214 5.011 4.340 1.474 0.000 0.243 269 R C 1.593 177.559 176.300 -0.558 0.000 1.143 269 R CA 1.832 57.635 56.100 -0.496 0.000 0.968 269 R CB -0.527 29.598 30.300 -0.292 0.000 0.863 269 R HN 0.369 nan 8.270 nan 0.000 0.444 270 E N 0.961 120.677 120.200 -0.807 0.000 2.118 270 E HA -0.206 5.029 4.350 1.474 0.000 0.195 270 E C 1.119 177.279 176.600 -0.733 0.000 0.992 270 E CA 1.455 57.379 56.400 -0.793 0.000 0.804 270 E CB -0.163 28.891 29.700 -1.077 0.000 0.741 270 E HN 0.654 nan 8.360 nan 0.000 0.458 271 Y N -0.346 119.572 120.300 -0.637 0.000 2.510 271 Y HA 0.295 5.730 4.550 1.474 0.000 0.273 271 Y C 0.740 176.456 175.900 -0.307 0.000 1.119 271 Y CA -0.179 57.520 58.100 -0.668 0.000 1.286 271 Y CB -0.131 37.832 38.460 -0.828 0.000 1.061 271 Y HN -0.069 nan 8.280 nan 0.000 0.542 272 L N 2.335 123.388 121.223 -0.284 0.000 2.436 272 L HA 0.233 5.458 4.340 1.474 0.000 0.265 272 L C -2.073 174.742 176.870 -0.092 0.000 1.168 272 L CA -2.038 52.667 54.840 -0.225 0.000 0.815 272 L CB 0.343 42.104 42.059 -0.497 0.000 1.109 272 L HN -0.117 nan 8.230 nan 0.000 0.462 273 P HA -0.029 nan 4.420 nan 0.000 0.266 273 P C 0.119 177.454 177.300 0.059 0.000 1.195 273 P CA -0.058 63.049 63.100 0.013 0.000 0.768 273 P CB 0.679 32.380 31.700 0.002 0.000 0.838 274 E N 3.302 123.530 120.200 0.047 0.000 2.085 274 E HA -0.235 5.000 4.350 1.474 0.000 0.194 274 E C 0.355 176.987 176.600 0.053 0.000 0.994 274 E CA 1.852 58.283 56.400 0.051 0.000 0.801 274 E CB -0.748 28.960 29.700 0.014 0.000 0.743 274 E HN 0.453 nan 8.360 nan 0.000 0.453 275 N N -0.219 118.490 118.700 0.016 0.000 2.378 275 N HA 0.065 5.690 4.740 1.474 0.000 0.243 275 N C 0.178 175.641 175.510 -0.079 0.000 1.137 275 N CA 0.178 53.198 53.050 -0.051 0.000 0.862 275 N CB -0.004 38.464 38.487 -0.031 0.000 1.116 275 N HN 0.337 nan 8.380 nan 0.000 0.499 276 Y N 0.271 120.519 120.300 -0.087 0.000 2.193 276 Y HA -0.180 5.256 4.550 1.476 0.000 0.285 276 Y C 2.026 177.957 175.900 0.052 0.000 1.166 276 Y CA 1.145 59.139 58.100 -0.177 0.000 1.181 276 Y CB -0.172 38.065 38.460 -0.371 0.000 0.976 276 Y HN -0.083 nan 8.280 nan 0.000 0.520 277 K N 0.495 120.232 120.400 -1.105 0.000 2.280 277 K HA -0.167 5.037 4.320 1.474 0.000 0.202 277 K C 1.165 177.633 176.600 -0.219 0.000 1.047 277 K CA 1.420 57.299 56.287 -0.681 0.000 0.942 277 K CB -0.209 31.862 32.500 -0.715 0.000 0.739 277 K HN 0.374 nan 8.250 nan 0.000 0.457 278 D N 1.184 121.495 120.400 -0.149 0.000 2.265 278 D HA -0.159 5.366 4.640 1.474 0.000 0.208 278 D C 0.830 177.135 176.300 0.009 0.000 0.977 278 D CA 1.059 55.028 54.000 -0.051 0.000 0.871 278 D CB -0.022 40.761 40.800 -0.028 0.000 0.925 278 D HN 0.297 nan 8.370 nan 0.000 0.485 279 D N -0.702 119.744 120.400 0.077 0.000 2.360 279 D HA 0.026 5.551 4.640 1.474 0.000 0.210 279 D C 1.968 178.300 176.300 0.054 0.000 1.047 279 D CA -0.048 54.011 54.000 0.097 0.000 0.854 279 D CB 0.165 41.084 40.800 0.198 0.000 0.936 279 D HN 0.113 nan 8.370 nan 0.000 0.514 280 M N 0.541 120.168 119.600 0.046 0.000 2.213 280 M HA -0.115 5.250 4.480 1.474 0.000 0.263 280 M C 2.258 178.556 176.300 -0.003 0.000 1.062 280 M CA 0.819 56.127 55.300 0.014 0.000 1.105 280 M CB -0.863 31.737 32.600 -0.001 0.000 1.385 280 M HN -0.054 nan 8.290 nan 0.000 0.417 281 S N 0.236 115.934 115.700 -0.002 0.000 2.368 281 S HA -0.159 5.195 4.470 1.474 0.000 0.224 281 S C 1.745 176.342 174.600 -0.004 0.000 1.029 281 S CA 1.476 59.674 58.200 -0.003 0.000 0.988 281 S CB -0.015 63.183 63.200 -0.003 0.000 0.838 281 S HN 0.522 nan 8.310 nan 0.000 0.462 282 E N 0.471 120.669 120.200 -0.003 0.000 2.077 282 E HA -0.047 5.187 4.350 1.474 0.000 0.193 282 E C 1.952 178.547 176.600 -0.008 0.000 0.989 282 E CA 1.399 57.796 56.400 -0.005 0.000 0.800 282 E CB -0.254 29.445 29.700 -0.002 0.000 0.746 282 E HN 0.568 nan 8.360 nan 0.000 0.452 283 I N 1.366 121.932 120.570 -0.007 0.000 2.530 283 I HA -0.274 4.781 4.170 1.474 0.000 0.257 283 I C 1.931 178.044 176.117 -0.005 0.000 1.179 283 I CA 1.038 62.340 61.300 0.003 0.000 1.440 283 I CB -0.157 37.829 38.000 -0.023 0.000 1.087 283 I HN 0.128 nan 8.210 nan 0.000 0.440 284 Q N 0.585 120.371 119.800 -0.023 0.000 2.482 284 Q HA -0.088 5.136 4.340 1.474 0.000 0.209 284 Q C 0.484 176.456 176.000 -0.047 0.000 0.961 284 Q CA -0.008 55.769 55.803 -0.044 0.000 0.945 284 Q CB -0.152 28.573 28.738 -0.022 0.000 1.012 284 Q HN 0.340 nan 8.270 nan 0.000 0.515 285 E N 1.841 122.021 120.200 -0.034 0.000 2.900 285 E HA -0.104 5.130 4.350 1.474 0.000 0.259 285 E C -0.784 175.784 176.600 -0.052 0.000 0.918 285 E CA 0.436 56.811 56.400 -0.041 0.000 0.960 285 E CB 0.415 30.079 29.700 -0.061 0.000 0.908 285 E HN -0.236 nan 8.360 nan 0.000 0.511 286 K N 4.763 125.143 120.400 -0.034 0.000 2.451 286 K HA 0.203 5.408 4.320 1.474 0.000 0.280 286 K C 0.394 176.978 176.600 -0.026 0.000 1.020 286 K CA 0.220 56.493 56.287 -0.024 0.000 1.008 286 K CB -0.442 32.070 32.500 0.021 0.000 0.917 286 K HN 0.541 nan 8.250 nan 0.000 0.478 287 I N -1.560 118.989 120.570 -0.034 0.000 2.707 287 I HA 0.488 5.543 4.170 1.474 0.000 0.309 287 I C 0.415 176.551 176.117 0.032 0.000 1.001 287 I CA -0.653 60.626 61.300 -0.036 0.000 1.129 287 I CB 1.950 39.914 38.000 -0.060 0.000 1.308 287 I HN 0.425 nan 8.210 nan 0.000 0.466 288 D N 2.594 123.008 120.400 0.023 0.000 2.216 288 D HA 0.139 5.664 4.640 1.474 0.000 0.208 288 D C -0.054 176.439 176.300 0.321 0.000 0.960 288 D CA 1.514 55.623 54.000 0.183 0.000 0.861 288 D CB 0.324 41.282 40.800 0.263 0.000 0.985 288 D HN 0.558 nan 8.370 nan 0.000 0.493 289 F N -1.374 118.672 119.950 0.160 0.000 2.686 289 F HA 0.583 5.992 4.527 1.470 0.000 0.311 289 F C -1.346 174.567 175.800 0.188 0.000 1.128 289 F CA -1.384 56.741 58.000 0.208 0.000 0.946 289 F CB 1.245 40.446 39.000 0.335 0.000 1.336 289 F HN -0.416 nan 8.300 nan 0.000 0.457 290 V N 1.740 121.871 119.914 0.363 0.000 2.417 290 V HA 0.729 5.733 4.120 1.474 0.000 0.291 290 V C 0.287 176.617 176.094 0.394 0.000 1.024 290 V CA -0.480 61.966 62.300 0.243 0.000 0.861 290 V CB 1.354 33.337 31.823 0.266 0.000 0.985 290 V HN 1.133 nan 8.190 nan 0.000 0.436 291 G N 5.125 114.074 108.800 0.249 0.000 2.338 291 G HA2 0.633 5.477 3.960 1.474 0.000 0.298 291 G HA3 0.633 5.477 3.960 1.474 0.000 0.298 291 G C -0.846 174.155 174.900 0.169 0.000 1.140 291 G CA -0.464 44.792 45.100 0.259 0.000 0.860 291 G HN 0.596 nan 8.290 nan 0.000 0.470 292 L N 2.705 124.069 121.223 0.236 0.000 2.305 292 L HA 0.348 5.572 4.340 1.474 0.000 0.284 292 L C -0.596 176.417 176.870 0.238 0.000 1.013 292 L CA -1.170 53.837 54.840 0.277 0.000 0.819 292 L CB 1.644 43.888 42.059 0.309 0.000 1.227 292 L HN 0.370 nan 8.230 nan 0.000 0.417 293 N N 2.415 121.253 118.700 0.230 0.000 2.498 293 N HA 0.436 6.061 4.740 1.474 0.000 0.287 293 N C -1.247 174.439 175.510 0.294 0.000 1.097 293 N CA -0.191 52.981 53.050 0.203 0.000 0.973 293 N CB 1.543 40.147 38.487 0.195 0.000 1.153 293 N HN 0.432 nan 8.380 nan 0.000 0.472 294 Y N 1.146 121.471 120.300 0.043 0.000 2.442 294 Y HA 0.313 4.973 4.550 0.183 0.000 0.330 294 Y C -1.138 174.733 175.900 -0.049 0.000 1.100 294 Y CA -0.549 57.619 58.100 0.114 0.000 1.034 294 Y CB 0.710 39.280 38.460 0.184 0.000 1.285 294 Y HN 0.577 nan 8.280 nan 0.000 0.440 295 Y N 1.702 121.597 120.300 -0.674 0.000 2.550 295 Y HA 0.317 5.734 4.550 1.445 0.000 0.275 295 Y C 0.461 176.140 175.900 -0.368 0.000 1.148 295 Y CA 0.437 58.365 58.100 -0.288 0.000 1.200 295 Y CB 1.022 39.415 38.460 -0.112 0.000 1.299 295 Y HN 0.511 nan 8.280 nan 0.000 0.509 296 S N -0.550 114.788 115.700 -0.604 0.000 2.579 296 S HA 0.811 6.166 4.470 1.474 0.000 0.272 296 S C -0.406 173.939 174.600 -0.426 0.000 1.141 296 S CA -0.496 57.496 58.200 -0.347 0.000 0.843 296 S CB 1.883 64.847 63.200 -0.393 0.000 1.122 296 S HN 0.256 nan 8.310 nan 0.000 0.468 297 G N 0.459 109.066 108.800 -0.322 0.000 2.432 297 G HA2 0.701 5.546 3.960 1.474 0.000 0.331 297 G HA3 0.701 5.546 3.960 1.474 0.000 0.331 297 G C -1.323 173.158 174.900 -0.698 0.000 1.170 297 G CA -0.634 44.275 45.100 -0.320 0.000 0.943 297 G HN 0.741 nan 8.290 nan 0.000 0.483 298 H N 0.626 119.644 119.070 -0.087 0.000 2.856 298 H HA 0.276 5.735 4.556 1.505 0.000 0.355 298 H C -1.160 174.241 175.328 0.122 0.000 1.079 298 H CA -0.629 55.481 56.048 0.104 0.000 1.240 298 H CB 2.422 32.400 29.762 0.360 0.000 1.701 298 H HN 0.353 nan 8.280 nan 0.000 0.527 299 L N 3.334 124.700 121.223 0.239 0.000 2.331 299 L HA 0.300 5.525 4.340 1.474 0.000 0.278 299 L C -0.586 176.399 176.870 0.192 0.000 1.106 299 L CA -0.181 54.751 54.840 0.154 0.000 0.824 299 L CB 0.755 42.877 42.059 0.105 0.000 1.142 299 L HN 0.361 nan 8.230 nan 0.000 0.443 300 V N 5.154 125.128 119.914 0.099 0.000 2.769 300 V HA 0.647 5.652 4.120 1.474 0.000 0.312 300 V C -0.520 175.571 176.094 -0.006 0.000 1.061 300 V CA -0.785 61.515 62.300 -0.001 0.000 0.931 300 V CB 2.142 33.930 31.823 -0.059 0.000 1.010 300 V HN 0.868 nan 8.190 nan 0.000 0.433 301 K N 2.683 123.065 120.400 -0.030 0.000 2.482 301 K HA 0.624 5.829 4.320 1.474 0.000 0.257 301 K C -0.987 175.621 176.600 0.013 0.000 0.969 301 K CA -0.763 55.534 56.287 0.017 0.000 0.842 301 K CB 2.140 34.661 32.500 0.035 0.000 1.359 301 K HN 0.390 nan 8.250 nan 0.000 0.441 302 F N 2.194 122.103 119.950 -0.069 0.000 2.529 302 F HA 0.199 5.609 4.527 1.472 0.000 0.365 302 F C -0.477 175.282 175.800 -0.068 0.000 1.102 302 F CA 0.658 58.608 58.000 -0.083 0.000 1.271 302 F CB 0.779 39.736 39.000 -0.071 0.000 1.120 302 F HN 0.671 nan 8.300 nan 0.000 0.579 303 D N 8.061 127.951 120.400 -0.849 0.000 2.602 303 D HA 0.293 5.818 4.640 1.474 0.000 0.245 303 D C -2.280 173.535 176.300 -0.808 0.000 1.325 303 D CA -2.108 51.529 54.000 -0.605 0.000 0.952 303 D CB 2.135 42.758 40.800 -0.295 0.000 1.317 303 D HN 0.161 nan 8.370 nan 0.000 0.577 304 P HA -0.030 nan 4.420 nan 0.000 0.220 304 P C 0.482 177.637 177.300 -0.241 0.000 1.148 304 P CA 0.836 63.684 63.100 -0.420 0.000 0.803 304 P CB 0.437 32.082 31.700 -0.091 0.000 0.782 305 D N -0.971 119.317 120.400 -0.187 0.000 2.355 305 D HA 0.102 5.627 4.640 1.474 0.000 0.218 305 D C 0.964 177.200 176.300 -0.107 0.000 1.004 305 D CA 0.360 54.294 54.000 -0.110 0.000 0.880 305 D CB 0.024 40.785 40.800 -0.066 0.000 0.911 305 D HN 0.135 nan 8.370 nan 0.000 0.528 306 A N 1.524 124.249 122.820 -0.159 0.000 2.282 306 A HA 0.537 5.741 4.320 1.474 0.000 0.319 306 A C -2.433 175.076 177.584 -0.125 0.000 1.121 306 A CA -1.397 50.569 52.037 -0.118 0.000 0.836 306 A CB 0.493 19.418 19.000 -0.126 0.000 1.146 306 A HN -0.173 nan 8.150 nan 0.000 0.494 307 P HA 0.282 nan 4.420 nan 0.000 0.266 307 P C 0.638 177.840 177.300 -0.163 0.000 1.195 307 P CA 1.614 64.681 63.100 -0.056 0.000 0.768 307 P CB 0.847 32.549 31.700 0.003 0.000 0.838 308 A N 2.802 125.478 122.820 -0.240 0.000 3.420 308 A HA -0.349 4.856 4.320 1.474 0.000 0.269 308 A C 0.918 178.175 177.584 -0.545 0.000 1.122 308 A CA 1.690 53.339 52.037 -0.647 0.000 1.023 308 A CB -2.569 15.935 19.000 -0.826 0.000 1.099 308 A HN 0.669 nan 8.150 nan 0.000 0.860 309 K N -3.013 117.160 120.400 -0.378 0.000 3.117 309 K HA -0.178 5.027 4.320 1.474 0.000 0.269 309 K C -0.031 176.274 176.600 -0.492 0.000 1.098 309 K CA 1.067 57.071 56.287 -0.473 0.000 0.785 309 K CB -2.456 29.773 32.500 -0.452 0.000 1.242 309 K HN 1.947 nan 8.250 nan 0.000 0.491 310 V N -3.409 116.289 119.914 -0.360 0.000 2.841 310 V HA 0.808 5.813 4.120 1.474 0.000 0.310 310 V C -0.229 175.711 176.094 -0.257 0.000 1.090 310 V CA -0.753 61.371 62.300 -0.293 0.000 0.930 310 V CB 2.477 34.150 31.823 -0.250 0.000 1.014 310 V HN 0.093 nan 8.190 nan 0.000 0.425 311 S N 2.611 118.169 115.700 -0.236 0.000 2.549 311 S HA 0.817 6.172 4.470 1.474 0.000 0.280 311 S C -0.899 173.592 174.600 -0.182 0.000 1.109 311 S CA -0.425 57.681 58.200 -0.156 0.000 0.905 311 S CB 1.592 64.762 63.200 -0.050 0.000 1.081 311 S HN 0.644 nan 8.310 nan 0.000 0.477 312 F N 1.228 121.203 119.950 0.041 0.000 2.389 312 F HA 0.457 5.855 4.527 1.453 0.000 0.337 312 F C 0.280 176.123 175.800 0.072 0.000 1.112 312 F CA -0.492 57.554 58.000 0.077 0.000 1.192 312 F CB 0.660 39.714 39.000 0.090 0.000 1.185 312 F HN 0.122 nan 8.300 nan 0.000 0.552 313 V N 1.663 121.733 119.914 0.259 0.000 2.407 313 V HA 0.440 5.444 4.120 1.474 0.000 0.291 313 V C 0.133 176.330 176.094 0.171 0.000 1.018 313 V CA -1.036 61.366 62.300 0.170 0.000 0.842 313 V CB 0.908 32.797 31.823 0.110 0.000 0.996 313 V HN 0.849 nan 8.190 nan 0.000 0.426 314 E N 4.981 125.267 120.200 0.143 0.000 2.452 314 E HA 0.311 5.546 4.350 1.474 0.000 0.261 314 E C 0.030 176.689 176.600 0.099 0.000 0.987 314 E CA 0.178 56.651 56.400 0.121 0.000 0.926 314 E CB 0.410 nan 29.700 nan 0.000 0.934 314 E HN 0.698 nan 8.360 nan 0.000 0.452 315 R N 1.128 121.685 120.500 0.095 0.000 2.832 315 R HA 0.356 5.581 4.340 1.474 0.000 0.271 315 R C -0.847 175.497 176.300 0.073 0.000 0.996 315 R CA -0.917 55.230 56.100 0.079 0.000 0.977 315 R CB 1.523 31.868 30.300 0.075 0.000 1.168 315 R HN 0.661 nan 8.270 nan 0.000 0.482 316 D N 2.006 122.445 120.400 0.064 0.000 2.600 316 D HA 0.186 5.711 4.640 1.474 0.000 0.226 316 D C -0.905 175.435 176.300 0.066 0.000 1.119 316 D CA 0.356 54.393 54.000 0.061 0.000 1.051 316 D CB -0.165 40.666 40.800 0.052 0.000 1.106 316 D HN 0.164 nan 8.370 nan 0.000 0.491 317 L N 1.855 123.124 121.223 0.077 0.000 2.376 317 L HA 0.545 5.770 4.340 1.474 0.000 0.258 317 L C -2.113 174.819 176.870 0.104 0.000 1.013 317 L CA -2.390 52.503 54.840 0.088 0.000 0.822 317 L CB 1.940 44.056 42.059 0.094 0.000 1.388 317 L HN 0.003 nan 8.230 nan 0.000 0.413 318 P HA 0.171 nan 4.420 nan 0.000 0.265 318 P C -1.255 176.150 177.300 0.175 0.000 1.193 318 P CA 0.070 63.258 63.100 0.146 0.000 0.765 318 P CB 0.486 32.286 31.700 0.167 0.000 0.823 319 K N 0.457 120.957 120.400 0.167 0.000 2.400 319 K HA 0.544 5.749 4.320 1.474 0.000 0.246 319 K C 0.459 177.126 176.600 0.110 0.000 0.995 319 K CA -0.778 55.596 56.287 0.144 0.000 0.840 319 K CB 1.490 34.046 32.500 0.093 0.000 1.293 319 K HN 0.438 nan 8.250 nan 0.000 0.445 320 T N -2.225 112.290 114.554 -0.064 0.000 2.814 320 T HA 0.308 5.543 4.350 1.474 0.000 0.284 320 T C 1.176 175.636 174.700 -0.400 0.000 0.998 320 T CA -0.233 61.579 62.100 -0.480 0.000 0.935 320 T CB 1.006 69.408 68.868 -0.776 0.000 1.167 320 T HN 0.531 nan 8.240 nan 0.000 0.545 321 A N -0.035 122.446 122.820 -0.565 0.000 2.168 321 A HA 0.098 5.302 4.320 1.474 0.000 0.215 321 A C 2.182 179.508 177.584 -0.431 0.000 1.152 321 A CA 0.608 52.431 52.037 -0.357 0.000 0.716 321 A CB -0.865 17.957 19.000 -0.297 0.000 0.794 321 A HN 0.732 nan 8.150 nan 0.000 0.465 322 M N -1.500 117.687 119.600 -0.688 0.000 2.562 322 M HA 0.086 5.450 4.480 1.474 0.000 0.257 322 M C 1.632 177.602 176.300 -0.551 0.000 1.099 322 M CA 0.993 55.763 55.300 -0.884 0.000 1.099 322 M CB -1.202 30.125 32.600 -2.121 0.000 1.427 322 M HN 0.773 nan 8.290 nan 0.000 0.489 323 G N -0.444 108.168 108.800 -0.314 0.000 2.159 323 G HA2 -0.193 4.651 3.960 1.474 0.000 0.256 323 G HA3 -0.193 4.651 3.960 1.474 0.000 0.256 323 G C -0.508 174.467 174.900 0.124 0.000 0.977 323 G CA -0.210 44.851 45.100 -0.065 0.000 0.652 323 G HN 0.408 nan 8.290 nan 0.000 0.531 324 W N 1.788 123.065 121.300 -0.038 0.000 2.311 324 W HA 0.577 6.141 4.660 1.507 0.000 0.310 324 W C 0.667 177.191 176.519 0.009 0.000 1.274 324 W CA -1.595 55.739 57.345 -0.019 0.000 1.215 324 W CB 0.068 29.520 29.460 -0.014 0.000 1.227 324 W HN 0.246 nan 8.180 nan 0.000 0.523 325 E N 2.390 122.716 120.200 0.211 0.000 2.415 325 E HA 0.079 5.314 4.350 1.474 0.000 0.263 325 E C -0.167 176.562 176.600 0.215 0.000 0.995 325 E CA 0.098 56.590 56.400 0.153 0.000 0.915 325 E CB 0.702 30.442 29.700 0.066 0.000 0.951 325 E HN 0.233 nan 8.360 nan 0.000 0.449 326 I N 3.767 124.496 120.570 0.265 0.000 2.291 326 I HA 0.092 5.146 4.170 1.474 0.000 0.292 326 I C -0.617 175.651 176.117 0.251 0.000 1.064 326 I CA -0.387 61.129 61.300 0.360 0.000 1.269 326 I CB 0.634 38.886 38.000 0.419 0.000 1.418 326 I HN 0.205 nan 8.210 nan 0.000 0.485 327 V N 8.433 128.519 119.914 0.286 0.000 2.465 327 V HA 0.187 5.192 4.120 1.474 0.000 0.263 327 V C -1.879 174.335 176.094 0.199 0.000 0.981 327 V CA -0.900 61.537 62.300 0.230 0.000 0.838 327 V CB 1.053 33.047 31.823 0.286 0.000 1.068 327 V HN 0.540 nan 8.190 nan 0.000 0.458 328 P HA -0.137 nan 4.420 nan 0.000 0.218 328 P C 1.586 178.764 177.300 -0.205 0.000 1.149 328 P CA 0.993 63.759 63.100 -0.557 0.000 0.817 328 P CB 0.322 31.642 31.700 -0.634 0.000 0.785 329 E N -0.029 120.126 120.200 -0.075 0.000 2.338 329 E HA -0.085 5.149 4.350 1.474 0.000 0.197 329 E C 2.039 178.548 176.600 -0.152 0.000 1.007 329 E CA 1.396 57.770 56.400 -0.042 0.000 0.849 329 E CB -1.531 28.170 29.700 0.001 0.000 0.774 329 E HN 0.188 nan 8.360 nan 0.000 0.506 330 G N 2.070 110.757 108.800 -0.187 0.000 2.442 330 G HA2 -0.257 4.588 3.960 1.474 0.000 0.219 330 G HA3 -0.257 4.588 3.960 1.474 0.000 0.219 330 G C 1.607 176.119 174.900 -0.646 0.000 1.141 330 G CA 0.847 45.703 45.100 -0.407 0.000 0.763 330 G HN 0.363 nan 8.290 nan 0.000 0.554 331 I N -1.007 119.149 120.570 -0.691 0.000 2.353 331 I HA -0.052 5.003 4.170 1.474 0.000 0.248 331 I C 2.393 178.442 176.117 -0.112 0.000 1.119 331 I CA 0.924 61.908 61.300 -0.526 0.000 1.417 331 I CB -0.032 37.916 38.000 -0.087 0.000 1.078 331 I HN 0.357 nan 8.210 nan 0.000 0.421 332 Y N 0.114 120.329 120.300 -0.143 0.000 2.145 332 Y HA -0.340 5.085 4.550 1.458 0.000 0.286 332 Y C 2.277 178.135 175.900 -0.070 0.000 1.145 332 Y CA 2.091 60.148 58.100 -0.073 0.000 1.148 332 Y CB -0.653 37.770 38.460 -0.061 0.000 0.981 332 Y HN 0.353 nan 8.280 nan 0.000 0.507 333 W N 0.651 121.707 121.300 -0.407 0.000 2.333 333 W HA -0.268 5.276 4.660 1.473 0.000 0.316 333 W C 2.178 178.539 176.519 -0.263 0.000 1.215 333 W CA 2.184 59.251 57.345 -0.463 0.000 1.278 333 W CB -0.595 28.471 29.460 -0.657 0.000 1.154 333 W HN 0.214 nan 8.180 nan 0.000 0.486 334 I N 0.521 121.197 120.570 0.177 0.000 2.286 334 I HA -0.275 4.780 4.170 1.474 0.000 0.248 334 I C 2.268 178.387 176.117 0.004 0.000 1.115 334 I CA 1.651 63.098 61.300 0.246 0.000 1.392 334 I CB -0.647 37.599 38.000 0.409 0.000 1.065 334 I HN 0.055 nan 8.210 nan 0.000 0.418 335 L N -0.402 120.764 121.223 -0.095 0.000 2.044 335 L HA -0.170 5.055 4.340 1.474 0.000 0.205 335 L C 2.537 179.254 176.870 -0.255 0.000 1.075 335 L CA 0.963 55.731 54.840 -0.120 0.000 0.747 335 L CB -0.678 41.347 42.059 -0.057 0.000 0.903 335 L HN 0.055 nan 8.230 nan 0.000 0.435 336 K N 0.438 120.573 120.400 -0.442 0.000 2.032 336 K HA -0.222 4.983 4.320 1.474 0.000 0.209 336 K C 2.077 178.410 176.600 -0.446 0.000 1.048 336 K CA 1.462 57.451 56.287 -0.497 0.000 0.927 336 K CB -0.327 31.727 32.500 -0.743 0.000 0.712 336 K HN 0.112 nan 8.250 nan 0.000 0.441 337 K N 0.792 120.834 120.400 -0.597 0.000 2.097 337 K HA -0.065 5.139 4.320 1.474 0.000 0.205 337 K C 1.992 178.471 176.600 -0.201 0.000 1.050 337 K CA 0.649 56.614 56.287 -0.537 0.000 0.938 337 K CB -0.156 31.688 32.500 -1.093 0.000 0.718 337 K HN -0.054 nan 8.250 nan 0.000 0.442 338 V N 1.052 120.832 119.914 -0.223 0.000 2.515 338 V HA -0.211 4.793 4.120 1.474 0.000 0.250 338 V C 2.188 178.146 176.094 -0.227 0.000 1.058 338 V CA 1.794 63.848 62.300 -0.411 0.000 1.064 338 V CB -0.266 31.149 31.823 -0.680 0.000 0.675 338 V HN 0.367 nan 8.190 nan 0.000 0.461 339 K N -0.170 120.107 120.400 -0.205 0.000 2.002 339 K HA -0.227 4.977 4.320 1.474 0.000 0.209 339 K C 2.045 178.540 176.600 -0.175 0.000 1.048 339 K CA 2.153 58.340 56.287 -0.167 0.000 0.930 339 K CB -0.258 32.148 32.500 -0.156 0.000 0.714 339 K HN 0.626 nan 8.250 nan 0.000 0.438 340 E N 0.340 120.422 120.200 -0.197 0.000 2.070 340 E HA -0.216 5.019 4.350 1.474 0.000 0.197 340 E C 2.013 178.490 176.600 -0.206 0.000 1.004 340 E CA 1.795 58.084 56.400 -0.185 0.000 0.805 340 E CB 0.035 29.617 29.700 -0.196 0.000 0.744 340 E HN 0.451 nan 8.360 nan 0.000 0.451 341 E N -0.814 119.237 120.200 -0.248 0.000 2.086 341 E HA -0.081 5.153 4.350 1.474 0.000 0.190 341 E C 0.979 177.170 176.600 -0.681 0.000 0.975 341 E CA 0.812 56.943 56.400 -0.449 0.000 0.813 341 E CB 0.224 29.665 29.700 -0.432 0.000 0.768 341 E HN 0.323 nan 8.360 nan 0.000 0.457 342 Y N -0.431 119.779 120.300 -0.150 0.000 2.499 342 Y HA 0.239 5.669 4.550 1.468 0.000 0.253 342 Y C -0.084 175.533 175.900 -0.472 0.000 1.105 342 Y CA -0.660 57.242 58.100 -0.331 0.000 1.240 342 Y CB 0.433 38.689 38.460 -0.339 0.000 1.289 342 Y HN -0.137 nan 8.280 nan 0.000 0.534 343 N N 1.672 120.257 118.700 -0.191 0.000 2.689 343 N HA -0.143 5.482 4.740 1.474 0.000 0.263 343 N C -2.735 172.673 175.510 -0.170 0.000 0.987 343 N CA 0.546 53.497 53.050 -0.164 0.000 0.782 343 N CB -0.796 37.609 38.487 -0.137 0.000 0.903 343 N HN 0.284 nan 8.380 nan 0.000 0.547 344 P HA 0.083 nan 4.420 nan 0.000 0.271 344 P C -1.589 175.742 177.300 0.052 0.000 1.218 344 P CA -0.962 62.143 63.100 0.008 0.000 0.780 344 P CB 0.497 32.269 31.700 0.120 0.000 0.901 345 P HA -0.063 nan 4.420 nan 0.000 0.217 345 P C 0.078 177.431 177.300 0.088 0.000 1.150 345 P CA 1.538 64.694 63.100 0.094 0.000 0.832 345 P CB 0.500 32.277 31.700 0.130 0.000 0.787 346 E N -1.118 119.165 120.200 0.139 0.000 2.308 346 E HA 0.472 5.707 4.350 1.474 0.000 0.275 346 E C -1.334 175.356 176.600 0.151 0.000 0.890 346 E CA -0.822 55.639 56.400 0.101 0.000 0.754 346 E CB 3.050 32.840 29.700 0.150 0.000 1.207 346 E HN -0.298 nan 8.360 nan 0.000 0.426 347 V N 2.386 122.305 119.914 0.009 0.000 2.823 347 V HA 0.507 5.511 4.120 1.474 0.000 0.312 347 V C -1.368 174.665 176.094 -0.102 0.000 1.072 347 V CA -0.759 61.591 62.300 0.082 0.000 0.937 347 V CB 1.476 33.339 31.823 0.067 0.000 1.013 347 V HN 0.596 nan 8.190 nan 0.000 0.430 348 Y N 2.391 122.796 120.300 0.175 0.000 2.457 348 Y HA 0.530 5.962 4.550 1.470 0.000 0.343 348 Y C -0.095 175.909 175.900 0.173 0.000 0.994 348 Y CA -0.949 57.229 58.100 0.129 0.000 1.031 348 Y CB 1.917 40.419 38.460 0.071 0.000 1.246 348 Y HN 0.344 nan 8.280 nan 0.000 0.449 349 I N 3.468 124.257 120.570 0.365 0.000 2.406 349 I HA 0.031 5.085 4.170 1.474 0.000 0.293 349 I C 1.102 177.366 176.117 0.245 0.000 1.101 349 I CA 0.287 61.762 61.300 0.292 0.000 1.334 349 I CB 0.484 38.682 38.000 0.329 0.000 1.421 349 I HN 0.814 nan 8.210 nan 0.000 0.513 350 T N 2.479 117.115 114.554 0.136 0.000 3.065 350 T HA 0.232 5.466 4.350 1.474 0.000 0.252 350 T C 0.527 175.231 174.700 0.008 0.000 1.099 350 T CA 0.075 62.144 62.100 -0.052 0.000 1.063 350 T CB 0.318 69.111 68.868 -0.125 0.000 0.948 350 T HN 0.571 nan 8.240 nan 0.000 0.506 351 E N 0.846 121.075 120.200 0.047 0.000 2.335 351 E HA 0.460 5.694 4.350 1.474 0.000 0.280 351 E C -1.432 175.067 176.600 -0.169 0.000 0.918 351 E CA -0.759 55.668 56.400 0.044 0.000 0.765 351 E CB 1.977 31.755 29.700 0.129 0.000 1.218 351 E HN 0.205 nan 8.360 nan 0.000 0.425 352 N N 1.574 120.151 118.700 -0.206 0.000 2.371 352 N HA 0.597 6.221 4.740 1.474 0.000 0.280 352 N C -1.263 174.259 175.510 0.021 0.000 1.084 352 N CA -0.280 52.623 53.050 -0.245 0.000 0.892 352 N CB 2.171 40.664 38.487 0.010 0.000 1.653 352 N HN 0.662 nan 8.380 nan 0.000 0.480 353 G N 0.734 109.593 108.800 0.099 0.000 2.342 353 G HA2 0.688 5.533 3.960 1.474 0.000 0.297 353 G HA3 0.688 5.533 3.960 1.474 0.000 0.297 353 G C -2.153 172.827 174.900 0.133 0.000 1.313 353 G CA -0.054 45.236 45.100 0.318 0.000 0.830 353 G HN 0.728 nan 8.290 nan 0.000 0.506 354 A N -1.375 121.445 122.820 -0.001 0.000 2.574 354 A HA 0.978 6.183 4.320 1.474 0.000 0.297 354 A C -0.333 176.773 177.584 -0.797 0.000 1.062 354 A CA 0.280 52.007 52.037 -0.518 0.000 0.686 354 A CB 1.340 19.695 19.000 -1.076 0.000 1.285 354 A HN 2.450 nan 8.150 nan 0.000 0.403 355 A N 1.168 123.150 122.820 -1.396 0.000 2.274 355 A HA 0.824 6.029 4.320 1.474 0.000 0.309 355 A C -1.023 175.980 177.584 -0.969 0.000 1.226 355 A CA -0.098 51.173 52.037 -1.277 0.000 0.853 355 A CB -0.139 17.953 19.000 -1.513 0.000 1.146 355 A HN 0.794 nan 8.150 nan 0.000 0.518 356 F N 0.130 119.881 119.950 -0.331 0.000 2.620 356 F HA 0.345 5.757 4.527 1.475 0.000 0.320 356 F C 0.177 175.900 175.800 -0.130 0.000 1.069 356 F CA -0.802 57.081 58.000 -0.194 0.000 0.953 356 F CB 1.780 40.704 39.000 -0.128 0.000 1.322 356 F HN 0.546 nan 8.300 nan 0.000 0.479 357 D N 1.895 122.377 120.400 0.137 0.000 2.498 357 D HA 0.033 5.558 4.640 1.474 0.000 0.229 357 D C -0.753 175.597 176.300 0.084 0.000 1.188 357 D CA -0.017 54.026 54.000 0.072 0.000 1.028 357 D CB -0.453 40.379 40.800 0.054 0.000 1.087 357 D HN 0.272 nan 8.370 nan 0.000 0.510 358 D N 1.760 122.223 120.400 0.105 0.000 2.425 358 D HA 0.081 5.605 4.640 1.474 0.000 0.247 358 D C -0.106 176.232 176.300 0.062 0.000 1.147 358 D CA 0.026 54.089 54.000 0.105 0.000 0.879 358 D CB 1.699 42.623 40.800 0.207 0.000 1.179 358 D HN 0.054 nan 8.370 nan 0.000 0.456 359 V N 2.966 122.859 119.914 -0.035 0.000 2.487 359 V HA 0.141 5.146 4.120 1.474 0.000 0.298 359 V C 0.132 176.097 176.094 -0.214 0.000 1.028 359 V CA -0.893 61.356 62.300 -0.085 0.000 0.860 359 V CB 2.190 33.989 31.823 -0.040 0.000 0.991 359 V HN 0.246 nan 8.190 nan 0.000 0.427 360 V N 5.210 124.938 119.914 -0.310 0.000 2.405 360 V HA 0.270 5.275 4.120 1.474 0.000 0.264 360 V C 0.742 176.722 176.094 -0.190 0.000 1.048 360 V CA -0.118 61.970 62.300 -0.353 0.000 0.966 360 V CB 0.914 32.476 31.823 -0.435 0.000 1.015 360 V HN 1.032 nan 8.190 nan 0.000 0.477 361 S N 4.140 119.742 115.700 -0.163 0.000 2.661 361 S HA 0.308 5.663 4.470 1.474 0.000 0.265 361 S C 0.924 175.492 174.600 -0.054 0.000 1.225 361 S CA -0.764 57.396 58.200 -0.066 0.000 0.986 361 S CB 0.859 64.074 63.200 0.024 0.000 1.008 361 S HN 0.642 nan 8.310 nan 0.000 0.565 362 E N 1.262 121.452 120.200 -0.017 0.000 2.265 362 E HA -0.116 5.119 4.350 1.474 0.000 0.196 362 E C 1.037 177.629 176.600 -0.013 0.000 0.996 362 E CA 1.074 57.464 56.400 -0.016 0.000 0.832 362 E CB -0.675 29.022 29.700 -0.005 0.000 0.756 362 E HN 0.825 nan 8.360 nan 0.000 0.491 363 D N -0.661 119.741 120.400 0.004 0.000 2.336 363 D HA 0.069 5.594 4.640 1.474 0.000 0.229 363 D C 1.148 177.436 176.300 -0.019 0.000 1.061 363 D CA 0.619 54.627 54.000 0.013 0.000 0.875 363 D CB -0.364 40.480 40.800 0.072 0.000 0.904 363 D HN 0.112 nan 8.370 nan 0.000 0.525 364 G N 0.167 108.933 108.800 -0.056 0.000 2.198 364 G HA2 -0.288 4.556 3.960 1.474 0.000 0.260 364 G HA3 -0.288 4.556 3.960 1.474 0.000 0.260 364 G C 0.087 174.917 174.900 -0.116 0.000 1.025 364 G CA -0.027 45.024 45.100 -0.082 0.000 0.769 364 G HN 0.360 nan 8.290 nan 0.000 0.507 365 R N -1.432 118.960 120.500 -0.180 0.000 2.912 365 R HA 0.737 5.961 4.340 1.474 0.000 0.262 365 R C -0.658 175.361 176.300 -0.470 0.000 1.057 365 R CA -0.852 55.083 56.100 -0.275 0.000 0.981 365 R CB 1.855 32.003 30.300 -0.254 0.000 1.201 365 R HN 0.258 nan 8.270 nan 0.000 0.484 366 V N 3.010 122.656 119.914 -0.447 0.000 2.349 366 V HA 0.227 5.231 4.120 1.474 0.000 0.284 366 V C -0.285 175.622 176.094 -0.311 0.000 1.014 366 V CA -0.699 61.378 62.300 -0.372 0.000 0.826 366 V CB 1.067 32.749 31.823 -0.236 0.000 1.009 366 V HN 0.554 nan 8.190 nan 0.000 0.431 367 H N 4.002 123.051 119.070 -0.036 0.000 2.799 367 H HA 0.163 5.603 4.556 1.474 0.000 0.225 367 H C 0.234 175.531 175.328 -0.052 0.000 1.904 367 H CA -0.501 55.531 56.048 -0.026 0.000 1.344 367 H CB -0.035 29.709 29.762 -0.031 0.000 1.744 367 H HN 0.744 nan 8.280 nan 0.000 0.542 368 D N 0.648 121.059 120.400 0.018 0.000 2.845 368 D HA -0.056 5.469 4.640 1.474 0.000 0.235 368 D C 1.302 177.537 176.300 -0.109 0.000 1.158 368 D CA -0.372 53.596 54.000 -0.052 0.000 0.990 368 D CB 0.540 41.327 40.800 -0.021 0.000 1.094 368 D HN 0.151 nan 8.370 nan 0.000 0.486 369 Q N 1.927 121.662 119.800 -0.108 0.000 2.197 369 Q HA -0.268 4.956 4.340 1.474 0.000 0.207 369 Q C 1.325 177.173 176.000 -0.252 0.000 0.984 369 Q CA 2.060 57.770 55.803 -0.157 0.000 0.869 369 Q CB -0.250 28.417 28.738 -0.118 0.000 0.906 369 Q HN 0.539 nan 8.270 nan 0.000 0.426 370 N N -0.176 118.293 118.700 -0.385 0.000 2.104 370 N HA -0.241 5.384 4.740 1.474 0.000 0.190 370 N C 1.628 176.789 175.510 -0.582 0.000 1.024 370 N CA 1.896 54.522 53.050 -0.706 0.000 0.853 370 N CB -0.677 36.962 38.487 -1.414 0.000 1.008 370 N HN 0.304 nan 8.380 nan 0.000 0.424 371 R N 0.266 120.547 120.500 -0.365 0.000 2.092 371 R HA 0.146 5.371 4.340 1.474 0.000 0.231 371 R C 2.158 178.457 176.300 -0.001 0.000 1.119 371 R CA 0.779 56.919 56.100 0.066 0.000 0.970 371 R CB -0.227 30.156 30.300 0.138 0.000 0.864 371 R HN 0.251 nan 8.270 nan 0.000 0.440 372 I N 1.188 121.630 120.570 -0.212 0.000 2.127 372 I HA -0.319 4.735 4.170 1.474 0.000 0.241 372 I C 1.617 177.442 176.117 -0.487 0.000 1.075 372 I CA 1.503 62.462 61.300 -0.569 0.000 1.334 372 I CB -0.354 37.238 38.000 -0.680 0.000 1.040 372 I HN 0.203 nan 8.210 nan 0.000 0.405 373 D N -0.075 120.175 120.400 -0.251 0.000 2.123 373 D HA -0.247 5.278 4.640 1.474 0.000 0.196 373 D C 1.898 178.232 176.300 0.057 0.000 0.992 373 D CA 1.387 55.319 54.000 -0.114 0.000 0.833 373 D CB -0.443 40.316 40.800 -0.069 0.000 0.954 373 D HN 0.379 nan 8.370 nan 0.000 0.455 374 Y N 1.321 121.667 120.300 0.077 0.000 2.114 374 Y HA -0.170 5.257 4.550 1.461 0.000 0.284 374 Y C 2.234 178.351 175.900 0.362 0.000 1.143 374 Y CA 1.431 59.709 58.100 0.297 0.000 1.135 374 Y CB -0.430 38.273 38.460 0.405 0.000 0.980 374 Y HN -0.091 nan 8.280 nan 0.000 0.499 375 L N 0.293 121.773 121.223 0.428 0.000 2.046 375 L HA -0.232 4.993 4.340 1.474 0.000 0.208 375 L C 2.636 179.728 176.870 0.369 0.000 1.077 375 L CA 1.865 56.969 54.840 0.441 0.000 0.747 375 L CB -0.649 41.662 42.059 0.421 0.000 0.896 375 L HN 0.176 nan 8.230 nan 0.000 0.432 376 K N 0.524 120.999 120.400 0.125 0.000 2.032 376 K HA -0.220 4.985 4.320 1.474 0.000 0.209 376 K C 2.168 178.893 176.600 0.208 0.000 1.048 376 K CA 1.541 57.994 56.287 0.277 0.000 0.927 376 K CB -0.130 32.416 32.500 0.076 0.000 0.712 376 K HN 0.263 nan 8.250 nan 0.000 0.441 377 A N 0.638 123.517 122.820 0.098 0.000 1.908 377 A HA -0.200 5.005 4.320 1.474 0.000 0.218 377 A C 1.761 179.326 177.584 -0.031 0.000 1.181 377 A CA 1.874 53.908 52.037 -0.004 0.000 0.627 377 A CB -0.886 18.053 19.000 -0.103 0.000 0.818 377 A HN 0.495 nan 8.150 nan 0.000 0.445 378 H N -0.540 118.569 119.070 0.065 0.000 2.389 378 H HA 0.053 5.461 4.556 1.419 0.000 0.299 378 H C 1.895 177.354 175.328 0.218 0.000 1.081 378 H CA 1.659 57.793 56.048 0.144 0.000 1.345 378 H CB -0.185 29.684 29.762 0.179 0.000 1.393 378 H HN 0.458 nan 8.280 nan 0.000 0.520 379 I N -0.073 120.681 120.570 0.307 0.000 2.286 379 I HA -0.195 4.860 4.170 1.474 0.000 0.248 379 I C 2.663 179.002 176.117 0.369 0.000 1.115 379 I CA 1.248 62.688 61.300 0.233 0.000 1.392 379 I CB -0.441 37.658 38.000 0.164 0.000 1.065 379 I HN 0.377 nan 8.210 nan 0.000 0.418 380 G N -0.079 108.878 108.800 0.260 0.000 2.422 380 G HA2 -0.213 4.631 3.960 1.474 0.000 0.218 380 G HA3 -0.213 4.631 3.960 1.474 0.000 0.218 380 G C 1.605 176.646 174.900 0.236 0.000 1.146 380 G CA 0.350 45.570 45.100 0.200 0.000 0.769 380 G HN 0.271 nan 8.290 nan 0.000 0.547 381 Q N 0.379 120.285 119.800 0.176 0.000 2.123 381 Q HA 0.089 5.314 4.340 1.474 0.000 0.199 381 Q C 2.957 179.103 176.000 0.243 0.000 0.966 381 Q CA 1.204 57.096 55.803 0.147 0.000 0.845 381 Q CB -0.562 28.217 28.738 0.069 0.000 0.907 381 Q HN 0.446 nan 8.270 nan 0.000 0.439 382 A N -0.160 122.838 122.820 0.297 0.000 1.933 382 A HA -0.183 5.021 4.320 1.474 0.000 0.218 382 A C 1.876 179.592 177.584 0.219 0.000 1.175 382 A CA 1.248 53.474 52.037 0.315 0.000 0.628 382 A CB -1.020 18.241 19.000 0.435 0.000 0.814 382 A HN 0.537 nan 8.150 nan 0.000 0.444 383 W N 0.931 122.226 121.300 -0.008 0.000 2.358 383 W HA -0.186 5.354 4.660 1.467 0.000 0.303 383 W C 2.211 178.594 176.519 -0.226 0.000 1.208 383 W CA 2.173 59.278 57.345 -0.401 0.000 1.274 383 W CB -0.029 29.175 29.460 -0.426 0.000 1.138 383 W HN 0.291 nan 8.180 nan 0.000 0.515 384 K N 0.266 120.723 120.400 0.094 0.000 2.026 384 K HA -0.207 4.998 4.320 1.474 0.000 0.208 384 K C 2.175 178.747 176.600 -0.046 0.000 1.048 384 K CA 1.809 58.057 56.287 -0.064 0.000 0.929 384 K CB -0.609 31.886 32.500 -0.008 0.000 0.713 384 K HN 0.142 nan 8.250 nan 0.000 0.439 385 A N 1.620 124.533 122.820 0.155 0.000 1.917 385 A HA -0.202 5.003 4.320 1.474 0.000 0.219 385 A C 2.113 179.638 177.584 -0.097 0.000 1.182 385 A CA 1.845 53.937 52.037 0.091 0.000 0.633 385 A CB -0.686 18.354 19.000 0.066 0.000 0.819 385 A HN 0.397 nan 8.150 nan 0.000 0.448 386 I N -0.609 119.836 120.570 -0.210 0.000 2.179 386 I HA -0.285 4.770 4.170 1.474 0.000 0.242 386 I C 2.641 178.533 176.117 -0.376 0.000 1.088 386 I CA 1.289 62.411 61.300 -0.297 0.000 1.357 386 I CB -0.408 37.342 38.000 -0.417 0.000 1.051 386 I HN 0.314 nan 8.210 nan 0.000 0.409 387 Q N 0.951 120.408 119.800 -0.572 0.000 2.135 387 Q HA -0.214 5.010 4.340 1.474 0.000 0.204 387 Q C 1.590 177.426 176.000 -0.274 0.000 0.981 387 Q CA 1.500 56.989 55.803 -0.524 0.000 0.856 387 Q CB -0.537 27.771 28.738 -0.718 0.000 0.902 387 Q HN 0.611 nan 8.270 nan 0.000 0.425 388 E N -0.758 119.330 120.200 -0.188 0.000 2.445 388 E HA 0.222 5.457 4.350 1.474 0.000 0.189 388 E C 0.566 177.105 176.600 -0.102 0.000 1.069 388 E CA 0.333 56.672 56.400 -0.100 0.000 0.871 388 E CB 0.169 29.863 29.700 -0.011 0.000 0.991 388 E HN 0.487 nan 8.360 nan 0.000 0.481 389 G N 0.690 109.415 108.800 -0.125 0.000 2.179 389 G HA2 -0.257 4.587 3.960 1.474 0.000 0.220 389 G HA3 -0.257 4.587 3.960 1.474 0.000 0.220 389 G C 0.428 175.271 174.900 -0.095 0.000 0.990 389 G CA -0.119 44.918 45.100 -0.104 0.000 0.646 389 G HN 0.166 nan 8.290 nan 0.000 0.517 390 V N 2.834 122.687 119.914 -0.102 0.000 2.585 390 V HA 0.314 5.319 4.120 1.474 0.000 0.296 390 V C -0.736 175.323 176.094 -0.058 0.000 1.035 390 V CA -0.095 62.155 62.300 -0.084 0.000 1.084 390 V CB 1.094 32.867 31.823 -0.083 0.000 0.953 390 V HN 0.274 nan 8.190 nan 0.000 0.483 391 P HA 0.133 nan 4.420 nan 0.000 0.220 391 P C -0.372 176.901 177.300 -0.046 0.000 1.778 391 P CA -0.365 62.713 63.100 -0.036 0.000 0.912 391 P CB 0.153 31.836 31.700 -0.028 0.000 1.861 392 L N 1.591 122.813 121.223 -0.003 0.000 2.456 392 L HA 0.103 5.328 4.340 1.474 0.000 0.277 392 L C 1.211 178.087 176.870 0.011 0.000 1.124 392 L CA 0.608 55.467 54.840 0.031 0.000 0.880 392 L CB 0.412 42.587 42.059 0.192 0.000 1.192 392 L HN -0.160 nan 8.230 nan 0.000 0.463 393 K N 3.789 123.945 120.400 -0.407 0.000 2.361 393 K HA 0.454 5.659 4.320 1.474 0.000 0.194 393 K C 0.525 176.535 176.600 -0.984 0.000 1.032 393 K CA 0.547 56.479 56.287 -0.591 0.000 1.048 393 K CB 0.588 32.622 32.500 -0.777 0.000 0.842 393 K HN 0.751 nan 8.250 nan 0.000 0.526 394 G N -0.036 108.146 108.800 -1.030 0.000 2.523 394 G HA2 0.390 5.235 3.960 1.474 0.000 0.291 394 G HA3 0.390 5.235 3.960 1.474 0.000 0.291 394 G C -2.292 172.401 174.900 -0.345 0.000 1.450 394 G CA -0.663 43.748 45.100 -1.150 0.000 0.790 394 G HN 0.000 nan 8.290 nan 0.000 0.496 395 Y N 0.109 120.142 120.300 -0.445 0.000 2.396 395 Y HA 0.741 6.169 4.550 1.463 0.000 0.332 395 Y C -1.993 173.931 175.900 0.039 0.000 1.034 395 Y CA -1.591 56.559 58.100 0.083 0.000 1.057 395 Y CB 1.560 40.190 38.460 0.283 0.000 1.220 395 Y HN 0.440 nan 8.280 nan 0.000 0.440 396 F N 5.480 125.277 119.950 -0.254 0.000 2.467 396 F HA 0.569 5.977 4.527 1.469 0.000 0.336 396 F C -0.427 175.184 175.800 -0.314 0.000 1.123 396 F CA -1.220 56.693 58.000 -0.146 0.000 0.964 396 F CB 1.665 40.600 39.000 -0.109 0.000 1.136 396 F HN 0.220 nan 8.300 nan 0.000 0.447 397 V N 3.583 123.483 119.914 -0.023 0.000 2.530 397 V HA -0.001 5.003 4.120 1.474 0.000 0.282 397 V C -0.386 175.764 176.094 0.094 0.000 1.048 397 V CA -0.655 61.611 62.300 -0.057 0.000 0.997 397 V CB 0.959 32.655 31.823 -0.211 0.000 0.987 397 V HN 0.745 nan 8.190 nan 0.000 0.477 398 W N 5.911 127.229 121.300 0.030 0.000 2.342 398 W HA 0.569 6.116 4.660 1.478 0.000 0.310 398 W C -0.112 176.516 176.519 0.182 0.000 1.128 398 W CA -0.052 57.355 57.345 0.102 0.000 1.322 398 W CB 1.484 31.033 29.460 0.148 0.000 1.251 398 W HN 0.613 nan 8.180 nan 0.000 0.439 399 S N 4.339 119.870 115.700 -0.282 0.000 2.627 399 S HA 0.280 5.635 4.470 1.474 0.000 0.283 399 S C 0.377 174.790 174.600 -0.311 0.000 1.127 399 S CA -0.712 57.042 58.200 -0.744 0.000 0.863 399 S CB 1.492 63.869 63.200 -1.371 0.000 1.121 399 S HN 0.524 nan 8.310 nan 0.000 0.479 400 L N 2.810 123.877 121.223 -0.260 0.000 2.013 400 L HA 0.273 5.498 4.340 1.474 0.000 0.212 400 L C -0.076 176.712 176.870 -0.136 0.000 1.073 400 L CA 2.004 56.767 54.840 -0.130 0.000 0.753 400 L CB -0.424 41.579 42.059 -0.092 0.000 0.890 400 L HN 0.636 nan 8.230 nan 0.000 0.432 401 L N -0.211 120.900 121.223 -0.187 0.000 2.354 401 L HA 0.371 5.596 4.340 1.474 0.000 0.269 401 L C -0.541 176.268 176.870 -0.102 0.000 1.005 401 L CA -1.239 53.525 54.840 -0.127 0.000 0.819 401 L CB 1.373 43.372 42.059 -0.100 0.000 1.311 401 L HN -0.126 nan 8.230 nan 0.000 0.423 402 D N 2.673 123.032 120.400 -0.068 0.000 2.472 402 D HA 0.150 5.674 4.640 1.474 0.000 0.237 402 D C -0.382 176.002 176.300 0.139 0.000 1.141 402 D CA 0.572 54.581 54.000 0.014 0.000 0.875 402 D CB 0.545 41.266 40.800 -0.131 0.000 1.192 402 D HN 0.688 nan 8.370 nan 0.000 0.450 403 N N -0.201 118.643 118.700 0.241 0.000 3.364 403 N HA 0.147 5.771 4.740 1.474 0.000 0.294 403 N C -1.162 174.462 175.510 0.191 0.000 1.562 403 N CA -0.787 52.420 53.050 0.261 0.000 0.862 403 N CB 0.559 39.084 38.487 0.063 0.000 1.691 403 N HN 0.226 nan 8.380 nan 0.000 0.572 404 F N 1.593 121.431 119.950 -0.187 0.000 2.462 404 F HA 0.179 5.592 4.527 1.477 0.000 0.360 404 F C 0.687 176.095 175.800 -0.653 0.000 1.134 404 F CA -0.215 57.355 58.000 -0.718 0.000 1.148 404 F CB 0.428 38.972 39.000 -0.760 0.000 1.147 404 F HN 0.533 nan 8.300 nan 0.000 0.550 405 E N 7.437 127.176 120.200 -0.769 0.000 2.392 405 E HA 0.149 5.383 4.350 1.474 0.000 0.307 405 E C -0.226 176.017 176.600 -0.595 0.000 1.505 405 E CA -0.084 55.992 56.400 -0.539 0.000 1.716 405 E CB -0.622 29.015 29.700 -0.106 0.000 1.450 405 E HN 0.731 nan 8.360 nan 0.000 0.484 406 W N 0.686 121.469 121.300 -0.863 0.000 2.047 406 W HA -0.471 5.071 4.660 1.469 0.000 0.283 406 W C 1.815 178.110 176.519 -0.374 0.000 1.201 406 W CA 0.862 57.794 57.345 -0.689 0.000 1.140 406 W CB -1.646 27.569 29.460 -0.409 0.000 0.885 406 W HN 0.312 nan 8.180 nan 0.000 0.538 407 A N 0.073 123.155 122.820 0.436 0.000 2.125 407 A HA -0.141 5.064 4.320 1.474 0.000 0.219 407 A C 1.591 179.246 177.584 0.118 0.000 1.156 407 A CA 1.922 54.193 52.037 0.389 0.000 0.671 407 A CB -0.584 18.713 19.000 0.496 0.000 0.794 407 A HN 0.484 nan 8.150 nan 0.000 0.459 408 E N -0.437 119.767 120.200 0.007 0.000 2.427 408 E HA 0.164 5.398 4.350 1.474 0.000 0.196 408 E C 1.537 178.013 176.600 -0.206 0.000 1.028 408 E CA 0.578 56.940 56.400 -0.064 0.000 0.864 408 E CB -0.558 29.121 29.700 -0.036 0.000 0.813 408 E HN 0.640 nan 8.360 nan 0.000 0.514 409 G N 1.351 109.858 108.800 -0.489 0.000 2.582 409 G HA2 -0.357 4.487 3.960 1.474 0.000 0.288 409 G HA3 -0.357 4.487 3.960 1.474 0.000 0.288 409 G C 0.408 174.929 174.900 -0.632 0.000 1.247 409 G CA 0.555 45.227 45.100 -0.713 0.000 0.972 409 G HN 0.326 nan 8.290 nan 0.000 0.557 410 Y N 1.763 121.985 120.300 -0.130 0.000 2.490 410 Y HA 0.238 5.674 4.550 1.476 0.000 0.281 410 Y C 2.971 178.855 175.900 -0.028 0.000 1.174 410 Y CA 1.218 59.247 58.100 -0.119 0.000 1.295 410 Y CB 0.015 38.287 38.460 -0.314 0.000 1.062 410 Y HN 0.596 nan 8.280 nan 0.000 0.522 411 S N -0.849 114.871 115.700 0.033 0.000 2.474 411 S HA -0.026 5.329 4.470 1.474 0.000 0.235 411 S C 0.552 175.154 174.600 0.003 0.000 0.997 411 S CA 0.435 58.654 58.200 0.033 0.000 0.949 411 S CB -0.061 63.139 63.200 0.000 0.000 0.766 411 S HN -0.011 nan 8.310 nan 0.000 0.517 412 K N 1.859 122.256 120.400 -0.005 0.000 2.358 412 K HA 0.429 5.634 4.320 1.474 0.000 0.260 412 K C -0.946 175.681 176.600 0.045 0.000 0.956 412 K CA -0.191 56.071 56.287 -0.042 0.000 0.834 412 K CB 1.725 34.199 32.500 -0.043 0.000 1.102 412 K HN 0.265 nan 8.250 nan 0.000 0.431 413 R N 2.492 122.958 120.500 -0.056 0.000 2.265 413 R HA 0.343 5.567 4.340 1.474 0.000 0.328 413 R C 0.108 176.359 176.300 -0.081 0.000 0.969 413 R CA -0.281 55.828 56.100 0.015 0.000 0.832 413 R CB 0.513 30.811 30.300 -0.003 0.000 1.139 413 R HN 0.483 nan 8.270 nan 0.000 0.457 414 F N 0.313 120.288 119.950 0.041 0.000 2.678 414 F HA 0.234 5.638 4.527 1.462 0.000 0.305 414 F C 1.623 177.429 175.800 0.011 0.000 1.090 414 F CA -0.364 57.685 58.000 0.081 0.000 1.272 414 F CB 0.780 39.954 39.000 0.289 0.000 1.060 414 F HN 0.609 nan 8.300 nan 0.000 0.576 415 G N 1.081 109.947 108.800 0.111 0.000 2.544 415 G HA2 0.274 5.118 3.960 1.474 0.000 0.242 415 G HA3 0.274 5.118 3.960 1.474 0.000 0.242 415 G C 1.054 175.972 174.900 0.031 0.000 1.247 415 G CA -0.366 44.740 45.100 0.010 0.000 0.840 415 G HN 0.435 nan 8.290 nan 0.000 0.578 416 I N -1.279 119.293 120.570 0.003 0.000 3.793 416 I HA 0.291 5.346 4.170 1.474 0.000 0.315 416 I C -0.333 175.771 176.117 -0.021 0.000 1.275 416 I CA -0.096 61.215 61.300 0.018 0.000 1.214 416 I CB 0.100 38.124 38.000 0.040 0.000 1.018 416 I HN -0.000 nan 8.210 nan 0.000 0.439 417 V N 1.265 121.159 119.914 -0.033 0.000 2.487 417 V HA 0.299 5.303 4.120 1.474 0.000 0.298 417 V C -0.829 175.258 176.094 -0.013 0.000 1.028 417 V CA -0.702 61.572 62.300 -0.043 0.000 0.860 417 V CB 1.487 33.268 31.823 -0.070 0.000 0.991 417 V HN 0.195 nan 8.190 nan 0.000 0.427 418 Y N 4.599 124.828 120.300 -0.117 0.000 2.346 418 Y HA 0.546 5.981 4.550 1.473 0.000 0.330 418 Y C -0.154 175.634 175.900 -0.188 0.000 1.178 418 Y CA 0.072 58.092 58.100 -0.134 0.000 1.331 418 Y CB 1.361 39.746 38.460 -0.124 0.000 1.253 418 Y HN 0.401 nan 8.280 nan 0.000 0.529 419 V N 6.323 125.818 119.914 -0.699 0.000 2.407 419 V HA 0.139 5.143 4.120 1.474 0.000 0.291 419 V C -0.807 174.719 176.094 -0.947 0.000 1.018 419 V CA -1.037 60.869 62.300 -0.655 0.000 0.842 419 V CB 1.506 32.926 31.823 -0.672 0.000 0.996 419 V HN 0.726 nan 8.190 nan 0.000 0.426 420 D N 3.824 123.988 120.400 -0.394 0.000 2.393 420 D HA 0.147 5.672 4.640 1.474 0.000 0.232 420 D C 0.536 176.670 176.300 -0.278 0.000 1.192 420 D CA -0.048 53.817 54.000 -0.225 0.000 0.882 420 D CB 0.847 41.667 40.800 0.033 0.000 1.038 420 D HN 0.489 nan 8.370 nan 0.000 0.499 421 Y N 1.704 121.930 120.300 -0.123 0.000 2.333 421 Y HA -0.207 5.227 4.550 1.473 0.000 0.290 421 Y C 2.665 178.501 175.900 -0.106 0.000 1.144 421 Y CA 1.108 59.112 58.100 -0.160 0.000 1.228 421 Y CB -0.483 37.818 38.460 -0.264 0.000 0.985 421 Y HN 0.433 nan 8.280 nan 0.000 0.542 422 S N -1.175 114.558 115.700 0.054 0.000 2.382 422 S HA -0.178 5.176 4.470 1.474 0.000 0.228 422 S C 1.833 176.438 174.600 0.010 0.000 1.027 422 S CA 1.640 59.857 58.200 0.028 0.000 0.991 422 S CB -1.020 62.196 63.200 0.025 0.000 0.823 422 S HN 0.569 nan 8.310 nan 0.000 0.469 423 T N -3.287 111.265 114.554 -0.003 0.000 3.010 423 T HA 0.261 5.495 4.350 1.474 0.000 0.257 423 T C 0.550 175.237 174.700 -0.021 0.000 1.020 423 T CA 0.115 62.209 62.100 -0.011 0.000 0.938 423 T CB -0.006 68.855 68.868 -0.012 0.000 1.049 423 T HN 0.159 nan 8.240 nan 0.000 0.522 424 Q N 0.195 119.976 119.800 -0.033 0.000 2.406 424 Q HA -0.185 5.040 4.340 1.474 0.000 0.236 424 Q C 0.117 176.080 176.000 -0.062 0.000 0.799 424 Q CA 1.081 56.856 55.803 -0.046 0.000 1.286 424 Q CB -1.771 26.959 28.738 -0.014 0.000 1.615 424 Q HN 0.832 nan 8.270 nan 0.000 0.621 425 K N 1.270 121.637 120.400 -0.055 0.000 2.448 425 K HA 0.189 5.394 4.320 1.474 0.000 0.278 425 K C -0.209 176.362 176.600 -0.049 0.000 1.009 425 K CA 0.104 56.366 56.287 -0.042 0.000 0.995 425 K CB 0.549 33.036 32.500 -0.021 0.000 0.917 425 K HN -0.115 nan 8.250 nan 0.000 0.481 426 R N 3.926 124.400 120.500 -0.043 0.000 2.312 426 R HA 0.415 5.639 4.340 1.474 0.000 0.311 426 R C -0.769 175.522 176.300 -0.015 0.000 1.004 426 R CA -0.287 55.789 56.100 -0.040 0.000 0.902 426 R CB 0.856 31.124 30.300 -0.053 0.000 1.073 426 R HN 0.563 nan 8.270 nan 0.000 0.457 427 I N 3.197 123.777 120.570 0.017 0.000 2.411 427 I HA 0.236 5.291 4.170 1.474 0.000 0.284 427 I C -0.396 175.694 176.117 -0.045 0.000 1.012 427 I CA -1.152 60.143 61.300 -0.007 0.000 1.119 427 I CB 1.884 39.869 38.000 -0.026 0.000 1.261 427 I HN 0.185 nan 8.210 nan 0.000 0.448 428 V N 7.018 126.860 119.914 -0.120 0.000 2.557 428 V HA -0.014 4.991 4.120 1.474 0.000 0.301 428 V C 0.768 176.687 176.094 -0.291 0.000 1.026 428 V CA 0.001 62.131 62.300 -0.284 0.000 1.137 428 V CB -0.256 31.224 31.823 -0.573 0.000 0.917 428 V HN 0.663 nan 8.190 nan 0.000 0.484 429 K N 3.423 123.708 120.400 -0.193 0.000 2.138 429 K HA 0.184 5.388 4.320 1.474 0.000 0.251 429 K C 0.616 177.183 176.600 -0.056 0.000 1.015 429 K CA -0.717 55.514 56.287 -0.092 0.000 0.917 429 K CB 0.540 33.033 32.500 -0.012 0.000 1.021 429 K HN 0.507 nan 8.250 nan 0.000 0.485 430 D N 0.693 121.148 120.400 0.091 0.000 2.158 430 D HA -0.177 5.348 4.640 1.474 0.000 0.197 430 D C 1.868 178.310 176.300 0.237 0.000 0.995 430 D CA 1.816 55.966 54.000 0.250 0.000 0.846 430 D CB -0.247 40.690 40.800 0.228 0.000 0.941 430 D HN 0.572 nan 8.370 nan 0.000 0.456 431 S N -0.433 115.354 115.700 0.146 0.000 2.399 431 S HA -0.090 5.264 4.470 1.474 0.000 0.231 431 S C 2.212 176.995 174.600 0.305 0.000 1.022 431 S CA 1.216 59.545 58.200 0.215 0.000 0.983 431 S CB -0.854 62.420 63.200 0.125 0.000 0.803 431 S HN 0.292 nan 8.310 nan 0.000 0.480 432 G N 0.397 109.267 108.800 0.117 0.000 2.404 432 G HA2 -0.081 4.763 3.960 1.474 0.000 0.215 432 G HA3 -0.081 4.763 3.960 1.474 0.000 0.215 432 G C 1.181 176.136 174.900 0.092 0.000 1.174 432 G CA 0.736 45.871 45.100 0.058 0.000 0.780 432 G HN 0.546 nan 8.290 nan 0.000 0.537 433 Y N -0.773 119.626 120.300 0.165 0.000 2.165 433 Y HA -0.083 5.352 4.550 1.475 0.000 0.286 433 Y C 2.464 178.450 175.900 0.142 0.000 1.155 433 Y CA 0.653 58.824 58.100 0.118 0.000 1.164 433 Y CB -0.822 37.698 38.460 0.100 0.000 0.978 433 Y HN 0.414 nan 8.280 nan 0.000 0.513 434 W N -0.560 120.858 121.300 0.196 0.000 2.335 434 W HA -0.323 5.219 4.660 1.471 0.000 0.311 434 W C 2.363 178.934 176.519 0.088 0.000 1.213 434 W CA 2.018 59.432 57.345 0.116 0.000 1.274 434 W CB -0.917 28.614 29.460 0.118 0.000 1.148 434 W HN 0.159 nan 8.180 nan 0.000 0.498 435 Y N 0.910 121.291 120.300 0.136 0.000 2.200 435 Y HA -0.198 5.238 4.550 1.478 0.000 0.290 435 Y C 2.850 178.566 175.900 -0.307 0.000 1.137 435 Y CA 2.073 60.078 58.100 -0.157 0.000 1.163 435 Y CB -1.223 37.322 38.460 0.142 0.000 0.988 435 Y HN 0.005 nan 8.280 nan 0.000 0.518 436 S N 0.025 115.620 115.700 -0.175 0.000 2.374 436 S HA -0.287 5.068 4.470 1.474 0.000 0.227 436 S C 1.819 176.211 174.600 -0.347 0.000 1.037 436 S CA 2.152 60.209 58.200 -0.237 0.000 1.024 436 S CB -0.610 62.568 63.200 -0.037 0.000 0.861 436 S HN 0.747 nan 8.310 nan 0.000 0.456 437 N N -0.126 118.375 118.700 -0.332 0.000 2.142 437 N HA -0.065 5.560 4.740 1.474 0.000 0.186 437 N C 1.708 176.877 175.510 -0.568 0.000 1.023 437 N CA 1.346 54.170 53.050 -0.376 0.000 0.852 437 N CB -0.201 38.099 38.487 -0.311 0.000 0.998 437 N HN 0.200 nan 8.380 nan 0.000 0.424 438 V N 0.782 120.186 119.914 -0.851 0.000 2.332 438 V HA -0.219 4.786 4.120 1.474 0.000 0.248 438 V C 2.199 177.600 176.094 -1.155 0.000 1.055 438 V CA 1.415 63.086 62.300 -1.050 0.000 1.038 438 V CB -0.502 30.525 31.823 -1.327 0.000 0.651 438 V HN 0.169 nan 8.190 nan 0.000 0.450 439 V N -0.103 119.098 119.914 -1.189 0.000 2.295 439 V HA -0.269 4.736 4.120 1.474 0.000 0.246 439 V C 2.648 178.428 176.094 -0.524 0.000 1.049 439 V CA 2.346 64.016 62.300 -1.051 0.000 1.024 439 V CB -0.859 30.505 31.823 -0.765 0.000 0.648 439 V HN 0.578 nan 8.190 nan 0.000 0.447 440 K N 0.454 120.616 120.400 -0.397 0.000 2.057 440 K HA -0.158 5.047 4.320 1.474 0.000 0.207 440 K C 1.746 178.229 176.600 -0.195 0.000 1.049 440 K CA 1.837 57.986 56.287 -0.230 0.000 0.931 440 K CB -0.781 31.604 32.500 -0.191 0.000 0.714 440 K HN 0.679 nan 8.250 nan 0.000 0.440 441 N N 1.163 119.707 118.700 -0.260 0.000 2.521 441 N HA -0.016 5.609 4.740 1.474 0.000 0.188 441 N C 0.390 175.833 175.510 -0.112 0.000 1.146 441 N CA 0.748 53.690 53.050 -0.180 0.000 0.893 441 N CB -0.580 37.780 38.487 -0.212 0.000 0.975 441 N HN 0.505 nan 8.380 nan 0.000 0.451 442 N N 0.337 118.955 118.700 -0.137 0.000 2.716 442 N HA -0.192 5.433 4.740 1.474 0.000 0.250 442 N C 0.109 175.728 175.510 0.181 0.000 1.033 442 N CA 1.148 54.268 53.050 0.117 0.000 0.727 442 N CB -1.087 37.559 38.487 0.264 0.000 0.950 442 N HN 0.559 nan 8.380 nan 0.000 0.541 443 G N -1.914 106.799 108.800 -0.145 0.000 2.339 443 G HA2 0.212 5.057 3.960 1.474 0.000 0.275 443 G HA3 0.212 5.057 3.960 1.474 0.000 0.275 443 G C -1.447 173.349 174.900 -0.174 0.000 1.323 443 G CA -0.491 44.632 45.100 0.038 0.000 0.927 443 G HN 0.278 nan 8.290 nan 0.000 0.486 444 L N 0.961 122.133 121.223 -0.085 0.000 2.295 444 L HA 0.802 6.027 4.340 1.474 0.000 0.285 444 L C 0.740 177.529 176.870 -0.136 0.000 1.035 444 L CA -0.190 54.571 54.840 -0.132 0.000 0.806 444 L CB 1.091 43.118 42.059 -0.053 0.000 1.214 444 L HN 1.139 nan 8.230 nan 0.000 0.426 445 E N 0.000 120.130 120.200 -0.117 0.000 2.725 445 E HA 0.000 5.235 4.350 1.474 0.000 0.291 445 E CA 0.000 56.344 56.400 -0.092 0.000 0.976 445 E CB 0.000 29.640 29.700 -0.099 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440