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 2j75_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 NGYFEPASEX XXDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DXXAPAKVSF 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 0.000 175.874 176.094 -0.367 0.000 1.182 3 V CA 0.000 62.183 62.300 -0.195 0.000 1.235 3 V CB 0.000 31.751 31.823 -0.121 0.000 1.184 4 K N 2.023 122.133 120.400 -0.483 0.000 2.527 4 K HA 0.545 4.879 4.320 0.024 0.000 0.240 4 K C -0.757 175.603 176.600 -0.401 0.000 0.989 4 K CA -0.540 55.150 56.287 -0.996 0.000 0.985 4 K CB 1.899 33.483 32.500 -1.526 0.000 1.221 4 K HN 0.673 nan 8.250 nan 0.000 0.458 5 K N 2.092 122.468 120.400 -0.040 0.000 2.143 5 K HA 0.344 4.678 4.320 0.024 0.000 0.272 5 K C -0.529 176.280 176.600 0.348 0.000 1.001 5 K CA -0.535 55.878 56.287 0.211 0.000 0.915 5 K CB 0.691 33.279 32.500 0.147 0.000 1.047 5 K HN 0.168 nan 8.250 nan 0.000 0.458 6 F N 2.628 122.668 119.950 0.149 0.000 2.380 6 F HA 0.316 4.857 4.527 0.024 0.000 0.319 6 F C -1.603 174.199 175.800 0.004 0.000 1.113 6 F CA -2.207 55.776 58.000 -0.030 0.000 1.056 6 F CB 0.082 38.814 39.000 -0.447 0.000 1.289 6 F HN 0.386 nan 8.300 nan 0.000 0.515 7 P HA 0.013 nan 4.420 nan 0.000 0.269 7 P C -0.532 176.886 177.300 0.196 0.000 1.215 7 P CA -0.229 62.948 63.100 0.128 0.000 0.780 7 P CB 0.433 32.204 31.700 0.118 0.000 0.898 8 E N 1.118 121.404 120.200 0.144 0.000 2.529 8 E HA 0.254 4.619 4.350 0.024 0.000 0.259 8 E C 1.478 178.169 176.600 0.152 0.000 0.966 8 E CA 1.034 57.518 56.400 0.140 0.000 0.937 8 E CB -0.878 28.880 29.700 0.096 0.000 0.923 8 E HN 0.863 nan 8.360 nan 0.000 0.468 9 G N 3.482 112.379 108.800 0.162 0.000 2.179 9 G HA2 -0.327 3.647 3.960 0.024 0.000 0.260 9 G HA3 -0.327 3.647 3.960 0.024 0.000 0.260 9 G C 0.206 175.185 174.900 0.131 0.000 0.977 9 G CA 0.055 45.236 45.100 0.134 0.000 0.641 9 G HN 0.856 nan 8.290 nan 0.000 0.533 10 F N 0.546 120.496 119.950 0.000 0.000 2.635 10 F HA 0.386 4.927 4.527 0.023 0.000 0.379 10 F C 0.670 176.323 175.800 -0.244 0.000 1.094 10 F CA -0.280 57.637 58.000 -0.138 0.000 1.300 10 F CB 0.440 39.344 39.000 -0.160 0.000 1.035 10 F HN 0.074 nan 8.300 nan 0.000 0.581 11 L N 8.105 128.826 121.223 -0.838 0.000 2.270 11 L HA 0.255 4.609 4.340 0.024 0.000 0.286 11 L C -1.447 174.950 176.870 -0.788 0.000 1.059 11 L CA -0.346 54.149 54.840 -0.576 0.000 0.839 11 L CB -0.225 41.624 42.059 -0.350 0.000 1.221 11 L HN 0.524 nan 8.230 nan 0.000 0.431 12 W N 4.473 125.606 121.300 -0.279 0.000 2.335 12 W HA 0.622 5.295 4.660 0.022 0.000 0.306 12 W C 0.796 177.137 176.519 -0.297 0.000 1.216 12 W CA -0.179 57.052 57.345 -0.190 0.000 1.237 12 W CB 1.390 30.758 29.460 -0.154 0.000 1.243 12 W HN 0.675 nan 8.180 nan 0.000 0.493 13 G N 1.066 109.738 108.800 -0.213 0.000 2.798 13 G HA2 0.744 4.719 3.960 0.024 0.000 0.286 13 G HA3 0.744 4.719 3.960 0.024 0.000 0.286 13 G C -1.287 173.723 174.900 0.183 0.000 1.389 13 G CA -0.904 44.023 45.100 -0.288 0.000 0.894 13 G HN 0.631 nan 8.290 nan 0.000 0.488 14 V N -3.407 116.722 119.914 0.359 0.000 3.040 14 V HA 0.986 5.120 4.120 0.024 0.000 0.312 14 V C -0.159 176.219 176.094 0.473 0.000 1.115 14 V CA -0.790 61.723 62.300 0.355 0.000 0.998 14 V CB 1.339 33.304 31.823 0.238 0.000 1.042 14 V HN 1.851 nan 8.190 nan 0.000 0.433 15 A N 1.839 124.817 122.820 0.263 0.000 2.435 15 A HA 1.031 5.366 4.320 0.024 0.000 0.304 15 A C -0.156 177.322 177.584 -0.176 0.000 1.064 15 A CA 0.003 52.141 52.037 0.169 0.000 0.727 15 A CB 1.949 21.132 19.000 0.305 0.000 1.284 15 A HN 1.961 nan 8.150 nan 0.000 0.415 16 T N -1.836 112.651 114.554 -0.111 0.000 2.778 16 T HA 0.912 5.276 4.350 0.024 0.000 0.293 16 T C -0.436 174.261 174.700 -0.005 0.000 1.144 16 T CA -0.199 61.718 62.100 -0.305 0.000 1.010 16 T CB 1.545 70.338 68.868 -0.126 0.000 1.325 16 T HN 2.239 nan 8.240 nan 0.000 0.515 17 A N 0.417 123.208 122.820 -0.048 0.000 2.515 17 A HA 0.725 5.059 4.320 0.024 0.000 0.298 17 A C 1.127 178.701 177.584 -0.016 0.000 1.059 17 A CA -0.124 51.794 52.037 -0.198 0.000 0.698 17 A CB 1.388 19.901 19.000 -0.810 0.000 1.289 17 A HN 1.462 nan 8.150 nan 0.000 0.404 18 S N 1.094 116.871 115.700 0.129 0.000 2.359 18 S HA -0.289 4.195 4.470 0.024 0.000 0.222 18 S C 1.690 176.421 174.600 0.218 0.000 1.038 18 S CA 2.189 60.562 58.200 0.289 0.000 1.051 18 S CB -0.879 62.574 63.200 0.422 0.000 0.944 18 S HN 1.004 nan 8.310 nan 0.000 0.433 19 Y N 2.596 122.958 120.300 0.104 0.000 2.352 19 Y HA -0.024 4.532 4.550 0.009 0.000 0.292 19 Y C 2.641 178.453 175.900 -0.146 0.000 1.136 19 Y CA 1.577 59.696 58.100 0.031 0.000 1.227 19 Y CB -0.443 38.097 38.460 0.133 0.000 0.991 19 Y HN 0.382 nan 8.280 nan 0.000 0.545 20 Q N -0.502 119.175 119.800 -0.204 0.000 2.230 20 Q HA -0.058 4.296 4.340 0.024 0.000 0.202 20 Q C 1.991 177.923 176.000 -0.113 0.000 0.963 20 Q CA 1.785 57.426 55.803 -0.269 0.000 0.866 20 Q CB 0.055 28.589 28.738 -0.340 0.000 0.931 20 Q HN 0.755 nan 8.270 nan 0.000 0.452 21 I N -3.995 116.537 120.570 -0.064 0.000 4.244 21 I HA 0.140 4.325 4.170 0.024 0.000 0.318 21 I C 1.493 177.677 176.117 0.111 0.000 1.282 21 I CA 0.101 61.413 61.300 0.020 0.000 1.276 21 I CB 0.171 38.141 38.000 -0.050 0.000 1.183 21 I HN -0.118 nan 8.210 nan 0.000 0.431 22 E N 2.398 122.673 120.200 0.125 0.000 2.072 22 E HA 0.128 4.493 4.350 0.024 0.000 0.191 22 E C 1.452 178.109 176.600 0.094 0.000 0.985 22 E CA 0.922 57.458 56.400 0.226 0.000 0.801 22 E CB -0.272 29.580 29.700 0.254 0.000 0.750 22 E HN 0.661 nan 8.360 nan 0.000 0.452 23 G N 0.670 109.432 108.800 -0.064 0.000 2.682 23 G HA2 -0.361 3.613 3.960 0.024 0.000 0.256 23 G HA3 -0.361 3.613 3.960 0.024 0.000 0.256 23 G C 0.161 174.962 174.900 -0.164 0.000 1.333 23 G CA -0.048 44.984 45.100 -0.113 0.000 0.904 23 G HN 0.302 nan 8.290 nan 0.000 0.569 24 S N -0.275 115.323 115.700 -0.169 0.000 3.559 24 S HA -0.167 4.317 4.470 0.024 0.000 0.369 24 S C -0.393 173.983 174.600 -0.374 0.000 0.987 24 S CA 1.378 59.400 58.200 -0.297 0.000 1.187 24 S CB -0.783 62.140 63.200 -0.461 0.000 0.914 24 S HN 0.982 nan 8.310 nan 0.000 0.480 25 P HA -0.046 nan 4.420 nan 0.000 0.220 25 P C 0.844 178.030 177.300 -0.191 0.000 1.148 25 P CA 0.982 64.016 63.100 -0.110 0.000 0.803 25 P CB 0.007 31.760 31.700 0.089 0.000 0.782 26 L N -1.784 119.303 121.223 -0.226 0.000 2.769 26 L HA 0.365 4.720 4.340 0.024 0.000 0.240 26 L C 1.084 177.842 176.870 -0.187 0.000 1.163 26 L CA -0.650 54.064 54.840 -0.211 0.000 0.962 26 L CB -0.167 41.757 42.059 -0.225 0.000 1.258 26 L HN -0.181 nan 8.230 nan 0.000 0.513 27 A N -0.067 122.588 122.820 -0.275 0.000 2.445 27 A HA 0.148 4.482 4.320 0.024 0.000 0.242 27 A C 0.541 178.039 177.584 -0.144 0.000 1.075 27 A CA -0.063 51.829 52.037 -0.243 0.000 0.777 27 A CB 0.018 18.767 19.000 -0.418 0.000 1.013 27 A HN 0.509 nan 8.150 nan 0.000 0.493 28 D N 0.469 120.850 120.400 -0.031 0.000 2.708 28 D HA -0.200 4.455 4.640 0.024 0.000 0.236 28 D C 1.010 177.325 176.300 0.025 0.000 1.146 28 D CA 2.303 56.324 54.000 0.034 0.000 0.662 28 D CB -1.458 39.413 40.800 0.119 0.000 1.059 28 D HN 1.922 nan 8.370 nan 0.000 0.428 29 G N -1.419 107.379 108.800 -0.003 0.000 2.159 29 G HA2 -0.160 3.815 3.960 0.024 0.000 0.256 29 G HA3 -0.160 3.815 3.960 0.024 0.000 0.256 29 G C 0.551 175.454 174.900 0.004 0.000 0.977 29 G CA 0.686 45.789 45.100 0.004 0.000 0.652 29 G HN 1.242 nan 8.290 nan 0.000 0.531 30 A N 0.255 123.066 122.820 -0.015 0.000 2.498 30 A HA 0.621 4.956 4.320 0.024 0.000 0.239 30 A C 1.233 178.800 177.584 -0.028 0.000 1.068 30 A CA 1.081 53.116 52.037 -0.003 0.000 0.766 30 A CB 0.349 19.328 19.000 -0.036 0.000 1.003 30 A HN 1.799 nan 8.150 nan 0.000 0.497 31 G N 1.016 109.814 108.800 -0.004 0.000 2.507 31 G HA2 0.485 4.460 3.960 0.024 0.000 0.271 31 G HA3 0.485 4.460 3.960 0.024 0.000 0.271 31 G C 0.213 175.088 174.900 -0.041 0.000 1.189 31 G CA -0.871 44.213 45.100 -0.026 0.000 0.859 31 G HN 0.762 nan 8.290 nan 0.000 0.542 32 M N 1.082 120.642 119.600 -0.067 0.000 2.252 32 M HA 0.147 4.641 4.480 0.024 0.000 0.333 32 M C 1.032 177.372 176.300 0.066 0.000 1.111 32 M CA 0.129 55.375 55.300 -0.090 0.000 1.140 32 M CB 0.776 33.286 32.600 -0.150 0.000 1.538 32 M HN 0.642 nan 8.290 nan 0.000 0.448 33 S N 2.586 118.362 115.700 0.126 0.000 2.722 33 S HA 0.450 4.934 4.470 0.024 0.000 0.292 33 S C 0.952 175.690 174.600 0.230 0.000 1.135 33 S CA -1.003 57.314 58.200 0.195 0.000 1.003 33 S CB 0.790 64.132 63.200 0.237 0.000 1.067 33 S HN 0.788 nan 8.310 nan 0.000 0.546 34 I N -2.824 117.886 120.570 0.232 0.000 2.614 34 I HA 0.048 4.233 4.170 0.024 0.000 0.258 34 I C 1.597 177.711 176.117 -0.005 0.000 1.189 34 I CA 0.855 62.256 61.300 0.168 0.000 1.462 34 I CB -0.378 37.665 38.000 0.072 0.000 1.092 34 I HN 0.629 nan 8.210 nan 0.000 0.442 35 W N 0.996 122.296 121.300 0.000 0.000 2.476 35 W HA -0.056 4.595 4.660 -0.016 0.000 0.281 35 W C 2.676 179.135 176.519 -0.099 0.000 1.230 35 W CA 1.513 58.766 57.345 -0.153 0.000 1.287 35 W CB -0.371 28.727 29.460 -0.603 0.000 1.108 35 W HN 0.274 nan 8.180 nan 0.000 0.567 36 H N 0.007 119.126 119.070 0.081 0.000 2.290 36 H HA -0.204 4.370 4.556 0.029 0.000 0.298 36 H C 2.422 177.873 175.328 0.205 0.000 1.087 36 H CA 3.203 59.401 56.048 0.250 0.000 1.291 36 H CB -0.409 29.445 29.762 0.154 0.000 1.369 36 H HN 0.004 nan 8.280 nan 0.000 0.492 37 T N -2.164 112.430 114.554 0.068 0.000 2.821 37 T HA -0.182 4.182 4.350 0.024 0.000 0.267 37 T C 2.026 176.732 174.700 0.011 0.000 1.046 37 T CA 1.153 63.200 62.100 -0.088 0.000 1.139 37 T CB -0.879 67.790 68.868 -0.333 0.000 0.871 37 T HN 0.302 nan 8.240 nan 0.000 0.454 38 F N 3.299 123.175 119.950 -0.123 0.000 2.102 38 F HA -0.104 4.429 4.527 0.010 0.000 0.298 38 F C 2.772 178.531 175.800 -0.068 0.000 1.105 38 F CA 1.848 59.739 58.000 -0.183 0.000 1.239 38 F CB -0.550 38.152 39.000 -0.498 0.000 0.991 38 F HN 0.341 nan 8.300 nan 0.000 0.474 39 S N -1.479 114.299 115.700 0.130 0.000 2.423 39 S HA -0.194 4.290 4.470 0.024 0.000 0.231 39 S C 1.816 176.321 174.600 -0.160 0.000 1.014 39 S CA 1.160 59.422 58.200 0.103 0.000 0.965 39 S CB -0.985 62.435 63.200 0.366 0.000 0.785 39 S HN 0.548 nan 8.310 nan 0.000 0.495 40 H N 1.257 120.249 119.070 -0.130 0.000 2.547 40 H HA 0.195 4.775 4.556 0.040 0.000 0.266 40 H C -0.132 175.106 175.328 -0.149 0.000 0.988 40 H CA 0.682 56.626 56.048 -0.173 0.000 1.147 40 H CB -0.033 29.550 29.762 -0.298 0.000 1.365 40 H HN 0.386 nan 8.280 nan 0.000 0.589 41 T N 3.629 118.111 114.554 -0.120 0.000 2.744 41 T HA 0.203 4.568 4.350 0.024 0.000 0.291 41 T C -2.327 172.272 174.700 -0.168 0.000 0.957 41 T CA -1.412 60.601 62.100 -0.145 0.000 1.002 41 T CB 1.664 70.412 68.868 -0.201 0.000 0.919 41 T HN 0.066 nan 8.240 nan 0.000 0.468 42 P HA 0.250 nan 4.420 nan 0.000 0.265 42 P C 1.082 178.319 177.300 -0.105 0.000 1.193 42 P CA 0.797 63.844 63.100 -0.087 0.000 0.765 42 P CB 0.388 32.057 31.700 -0.051 0.000 0.823 43 G N 2.876 111.623 108.800 -0.090 0.000 2.213 43 G HA2 -0.251 3.724 3.960 0.024 0.000 0.236 43 G HA3 -0.251 3.724 3.960 0.024 0.000 0.236 43 G C 1.157 175.996 174.900 -0.103 0.000 0.991 43 G CA -0.042 45.013 45.100 -0.075 0.000 0.629 43 G HN 0.475 nan 8.290 nan 0.000 0.517 44 N N -0.216 118.356 118.700 -0.213 0.000 2.395 44 N HA 0.228 4.982 4.740 0.024 0.000 0.175 44 N C 0.525 175.998 175.510 -0.062 0.000 1.029 44 N CA 1.336 54.184 53.050 -0.337 0.000 0.897 44 N CB 0.507 38.334 38.487 -1.099 0.000 0.991 44 N HN 0.431 nan 8.380 nan 0.000 0.441 45 V N 1.329 121.248 119.914 0.008 0.000 2.656 45 V HA 0.229 4.363 4.120 0.024 0.000 0.307 45 V C 0.058 176.202 176.094 0.082 0.000 1.051 45 V CA -1.231 61.155 62.300 0.145 0.000 0.893 45 V CB 2.613 34.604 31.823 0.281 0.000 0.999 45 V HN -0.059 nan 8.190 nan 0.000 0.426 46 K N 3.577 124.022 120.400 0.075 0.000 2.550 46 K HA 0.003 4.338 4.320 0.024 0.000 0.280 46 K C 0.702 177.330 176.600 0.046 0.000 0.987 46 K CA 0.498 56.813 56.287 0.046 0.000 1.048 46 K CB -0.041 32.477 32.500 0.030 0.000 0.879 46 K HN 0.767 nan 8.250 nan 0.000 0.491 47 N N 0.998 119.721 118.700 0.038 0.000 2.778 47 N HA -0.214 4.541 4.740 0.024 0.000 0.249 47 N C 0.614 176.149 175.510 0.041 0.000 1.069 47 N CA 1.387 54.462 53.050 0.040 0.000 0.831 47 N CB -1.277 37.241 38.487 0.052 0.000 1.142 47 N HN 1.041 nan 8.380 nan 0.000 0.573 48 G N -0.239 108.582 108.800 0.035 0.000 2.179 48 G HA2 -0.306 3.669 3.960 0.024 0.000 0.257 48 G HA3 -0.306 3.669 3.960 0.024 0.000 0.257 48 G C -0.274 174.650 174.900 0.041 0.000 1.010 48 G CA 0.528 45.637 45.100 0.015 0.000 0.736 48 G HN 0.505 nan 8.290 nan 0.000 0.513 49 D N 0.587 121.057 120.400 0.116 0.000 2.382 49 D HA 0.541 5.196 4.640 0.024 0.000 0.240 49 D C 1.147 177.595 176.300 0.245 0.000 1.146 49 D CA 1.286 55.416 54.000 0.216 0.000 0.897 49 D CB 1.246 42.202 40.800 0.260 0.000 1.197 49 D HN 0.592 nan 8.370 nan 0.000 0.432 50 T N -2.906 111.736 114.554 0.146 0.000 2.838 50 T HA 0.590 4.954 4.350 0.024 0.000 0.292 50 T C 0.812 175.260 174.700 -0.420 0.000 1.113 50 T CA -0.864 61.171 62.100 -0.109 0.000 1.008 50 T CB 1.476 70.182 68.868 -0.270 0.000 1.259 50 T HN 0.171 nan 8.240 nan 0.000 0.520 51 G N -0.230 108.180 108.800 -0.649 0.000 3.314 51 G HA2 0.185 4.159 3.960 0.024 0.000 0.238 51 G HA3 0.185 4.159 3.960 0.024 0.000 0.238 51 G C 0.481 175.126 174.900 -0.425 0.000 1.184 51 G CA -0.172 44.330 45.100 -0.998 0.000 0.806 51 G HN 0.728 nan 8.290 nan 0.000 0.536 52 D N 0.270 120.604 120.400 -0.110 0.000 2.123 52 D HA -0.114 4.541 4.640 0.024 0.000 0.196 52 D C 2.416 178.684 176.300 -0.055 0.000 0.992 52 D CA 1.085 55.091 54.000 0.009 0.000 0.833 52 D CB 0.282 41.141 40.800 0.099 0.000 0.954 52 D HN 0.286 nan 8.370 nan 0.000 0.455 53 V N -0.745 119.123 119.914 -0.077 0.000 2.996 53 V HA 0.378 4.512 4.120 0.024 0.000 0.235 53 V C 1.317 177.370 176.094 -0.068 0.000 1.205 53 V CA 0.587 62.845 62.300 -0.070 0.000 1.225 53 V CB -0.194 31.583 31.823 -0.076 0.000 0.995 53 V HN 0.322 nan 8.190 nan 0.000 0.484 54 A N 0.301 123.066 122.820 -0.092 0.000 5.391 54 A HA -0.375 3.960 4.320 0.024 0.000 0.315 54 A C 1.357 178.983 177.584 0.070 0.000 1.874 54 A CA 1.816 53.868 52.037 0.026 0.000 0.714 54 A CB -2.031 16.974 19.000 0.008 0.000 1.335 54 A HN 0.728 nan 8.150 nan 0.000 0.382 55 C N -0.004 119.392 119.300 0.159 0.000 2.625 55 C HA 0.465 4.939 4.460 0.024 0.000 0.285 55 C C 1.014 176.084 174.990 0.134 0.000 1.279 55 C CA 0.918 60.038 59.018 0.170 0.000 1.698 55 C CB -1.233 26.593 27.740 0.144 0.000 1.821 55 C HN 1.048 nan 8.230 nan 0.000 0.600 56 D N 0.439 120.908 120.400 0.114 0.000 2.792 56 D HA -0.274 4.381 4.640 0.024 0.000 0.231 56 D C 0.724 177.137 176.300 0.188 0.000 1.160 56 D CA 1.059 55.130 54.000 0.119 0.000 0.697 56 D CB -1.464 39.379 40.800 0.072 0.000 1.070 56 D HN 0.748 nan 8.370 nan 0.000 0.426 57 H N -1.435 117.725 119.070 0.150 0.000 2.457 57 H HA -0.150 4.420 4.556 0.024 0.000 0.297 57 H C 1.683 177.235 175.328 0.373 0.000 1.092 57 H CA 2.111 58.295 56.048 0.226 0.000 1.309 57 H CB -0.232 29.666 29.762 0.226 0.000 1.382 57 H HN 0.483 nan 8.280 nan 0.000 0.535 58 Y N 0.487 120.878 120.300 0.151 0.000 2.256 58 Y HA -0.223 4.341 4.550 0.024 0.000 0.288 58 Y C 1.681 177.681 175.900 0.166 0.000 1.155 58 Y CA 1.909 59.988 58.100 -0.035 0.000 1.203 58 Y CB -0.034 38.270 38.460 -0.260 0.000 0.980 58 Y HN 0.353 nan 8.280 nan 0.000 0.530 59 N N -0.689 118.117 118.700 0.175 0.000 2.414 59 N HA 0.055 4.810 4.740 0.024 0.000 0.177 59 N C 0.952 176.444 175.510 -0.031 0.000 1.062 59 N CA 0.521 53.629 53.050 0.097 0.000 0.890 59 N CB 0.073 38.603 38.487 0.072 0.000 1.070 59 N HN 0.364 nan 8.380 nan 0.000 0.454 60 R N 0.922 121.389 120.500 -0.055 0.000 2.427 60 R HA 0.128 4.483 4.340 0.024 0.000 0.262 60 R C 1.594 177.710 176.300 -0.307 0.000 0.943 60 R CA -0.286 55.703 56.100 -0.184 0.000 1.081 60 R CB -0.077 30.186 30.300 -0.062 0.000 1.166 60 R HN 0.358 nan 8.270 nan 0.000 0.534 61 W N 1.512 122.572 121.300 -0.401 0.000 2.321 61 W HA -0.199 4.474 4.660 0.022 0.000 0.306 61 W C 1.177 177.528 176.519 -0.281 0.000 1.217 61 W CA 0.838 57.797 57.345 -0.644 0.000 1.257 61 W CB -0.680 28.362 29.460 -0.696 0.000 1.145 61 W HN 0.017 nan 8.180 nan 0.000 0.509 62 K N 1.325 121.006 120.400 -1.199 0.000 2.026 62 K HA -0.268 4.066 4.320 0.024 0.000 0.208 62 K C 2.336 178.677 176.600 -0.432 0.000 1.048 62 K CA 2.164 57.879 56.287 -0.954 0.000 0.929 62 K CB -0.494 31.238 32.500 -1.279 0.000 0.713 62 K HN 0.209 nan 8.250 nan 0.000 0.439 63 E N 0.543 120.513 120.200 -0.384 0.000 2.070 63 E HA -0.261 4.103 4.350 0.024 0.000 0.197 63 E C 1.335 177.850 176.600 -0.143 0.000 1.004 63 E CA 1.988 58.257 56.400 -0.218 0.000 0.805 63 E CB -0.071 29.521 29.700 -0.180 0.000 0.744 63 E HN 0.303 nan 8.360 nan 0.000 0.451 64 D N 0.521 120.862 120.400 -0.099 0.000 2.117 64 D HA -0.157 4.497 4.640 0.024 0.000 0.197 64 D C 2.129 178.364 176.300 -0.108 0.000 0.987 64 D CA 1.212 55.188 54.000 -0.039 0.000 0.829 64 D CB -0.250 40.637 40.800 0.145 0.000 0.961 64 D HN 0.370 nan 8.370 nan 0.000 0.460 65 I N 0.994 121.502 120.570 -0.104 0.000 2.252 65 I HA -0.215 3.969 4.170 0.024 0.000 0.245 65 I C 2.219 178.270 176.117 -0.109 0.000 1.102 65 I CA 1.002 62.219 61.300 -0.138 0.000 1.385 65 I CB -0.264 37.704 38.000 -0.054 0.000 1.064 65 I HN -0.042 nan 8.210 nan 0.000 0.414 66 E N 1.032 121.168 120.200 -0.107 0.000 2.130 66 E HA -0.229 4.135 4.350 0.024 0.000 0.196 66 E C 2.253 178.809 176.600 -0.073 0.000 0.998 66 E CA 1.328 57.675 56.400 -0.088 0.000 0.806 66 E CB -0.123 29.515 29.700 -0.103 0.000 0.738 66 E HN 0.512 nan 8.360 nan 0.000 0.459 67 I N 0.770 121.291 120.570 -0.082 0.000 2.179 67 I HA -0.291 3.894 4.170 0.024 0.000 0.242 67 I C 2.327 178.406 176.117 -0.064 0.000 1.088 67 I CA 1.081 62.340 61.300 -0.069 0.000 1.357 67 I CB -0.313 37.641 38.000 -0.077 0.000 1.051 67 I HN 0.119 nan 8.210 nan 0.000 0.409 68 I N 0.648 121.162 120.570 -0.093 0.000 2.163 68 I HA -0.335 3.850 4.170 0.024 0.000 0.243 68 I C 2.685 178.780 176.117 -0.036 0.000 1.085 68 I CA 1.683 62.938 61.300 -0.075 0.000 1.347 68 I CB -0.502 37.413 38.000 -0.142 0.000 1.044 68 I HN 0.316 nan 8.210 nan 0.000 0.408 69 E N 1.567 121.743 120.200 -0.041 0.000 2.038 69 E HA -0.330 4.034 4.350 0.024 0.000 0.195 69 E C 2.217 178.806 176.600 -0.018 0.000 1.000 69 E CA 1.802 58.189 56.400 -0.022 0.000 0.803 69 E CB -0.049 29.636 29.700 -0.025 0.000 0.750 69 E HN 0.306 nan 8.360 nan 0.000 0.448 70 K N 0.199 120.586 120.400 -0.021 0.000 2.147 70 K HA -0.090 4.245 4.320 0.024 0.000 0.205 70 K C 2.076 178.678 176.600 0.003 0.000 1.049 70 K CA 0.973 57.256 56.287 -0.008 0.000 0.936 70 K CB -0.041 32.457 32.500 -0.003 0.000 0.722 70 K HN 0.205 nan 8.250 nan 0.000 0.446 71 L N -0.524 120.699 121.223 -0.001 0.000 2.552 71 L HA 0.076 4.430 4.340 0.024 0.000 0.227 71 L C 1.216 178.065 176.870 -0.036 0.000 1.146 71 L CA 0.599 55.440 54.840 0.002 0.000 0.858 71 L CB -0.180 41.888 42.059 0.015 0.000 0.969 71 L HN 0.585 nan 8.230 nan 0.000 0.451 72 G N 0.119 108.901 108.800 -0.031 0.000 2.148 72 G HA2 -0.262 3.712 3.960 0.024 0.000 0.254 72 G HA3 -0.262 3.712 3.960 0.024 0.000 0.254 72 G C 0.319 175.191 174.900 -0.046 0.000 0.981 72 G CA 0.166 45.239 45.100 -0.045 0.000 0.670 72 G HN 0.128 nan 8.290 nan 0.000 0.528 73 V N 0.407 120.308 119.914 -0.021 0.000 2.655 73 V HA 0.185 4.320 4.120 0.024 0.000 0.300 73 V C 1.605 177.730 176.094 0.052 0.000 1.044 73 V CA 1.124 63.434 62.300 0.017 0.000 1.095 73 V CB 1.415 33.295 31.823 0.096 0.000 0.952 73 V HN 0.432 nan 8.190 nan 0.000 0.485 74 K N 2.955 123.397 120.400 0.069 0.000 2.323 74 K HA 0.404 4.739 4.320 0.024 0.000 0.197 74 K C 0.436 177.088 176.600 0.087 0.000 1.043 74 K CA 0.716 57.047 56.287 0.073 0.000 0.997 74 K CB 0.592 33.142 32.500 0.085 0.000 0.807 74 K HN 0.734 nan 8.250 nan 0.000 0.497 75 A N 0.805 123.667 122.820 0.070 0.000 2.475 75 A HA 0.512 4.846 4.320 0.024 0.000 0.301 75 A C -2.020 175.772 177.584 0.346 0.000 1.059 75 A CA -0.567 51.565 52.037 0.159 0.000 0.710 75 A CB 1.093 20.053 19.000 -0.066 0.000 1.288 75 A HN 0.163 nan 8.150 nan 0.000 0.408 76 Y N 1.672 122.165 120.300 0.321 0.000 2.326 76 Y HA 0.578 5.141 4.550 0.022 0.000 0.329 76 Y C -0.055 176.112 175.900 0.446 0.000 0.973 76 Y CA -0.989 57.321 58.100 0.351 0.000 1.162 76 Y CB 1.248 39.853 38.460 0.241 0.000 1.147 76 Y HN 0.765 nan 8.280 nan 0.000 0.456 77 R N 7.419 127.998 120.500 0.131 0.000 2.202 77 R HA 0.526 4.880 4.340 0.024 0.000 0.334 77 R C -1.680 174.378 176.300 -0.402 0.000 1.036 77 R CA -0.263 55.695 56.100 -0.236 0.000 0.878 77 R CB 0.203 30.168 30.300 -0.557 0.000 1.067 77 R HN 0.580 nan 8.270 nan 0.000 0.457 78 F N 0.924 120.522 119.950 -0.586 0.000 2.629 78 F HA 0.625 5.165 4.527 0.022 0.000 0.316 78 F C -0.982 174.688 175.800 -0.217 0.000 1.081 78 F CA -1.157 56.542 58.000 -0.501 0.000 0.954 78 F CB 1.375 39.953 39.000 -0.704 0.000 1.337 78 F HN 0.410 nan 8.300 nan 0.000 0.474 79 S N 1.313 117.019 115.700 0.010 0.000 2.621 79 S HA 0.791 5.275 4.470 0.024 0.000 0.302 79 S C -0.937 173.706 174.600 0.071 0.000 1.093 79 S CA -0.737 57.449 58.200 -0.023 0.000 1.017 79 S CB 1.462 64.724 63.200 0.104 0.000 1.077 79 S HN 0.726 nan 8.310 nan 0.000 0.517 80 I N 2.201 122.746 120.570 -0.043 0.000 2.359 80 I HA 0.279 4.464 4.170 0.024 0.000 0.294 80 I C 0.469 176.745 176.117 0.266 0.000 0.987 80 I CA -0.477 60.712 61.300 -0.184 0.000 1.225 80 I CB 1.885 39.698 38.000 -0.311 0.000 1.366 80 I HN 0.771 nan 8.210 nan 0.000 0.466 81 S N 6.631 122.592 115.700 0.435 0.000 2.429 81 S HA -0.031 4.453 4.470 0.024 0.000 0.292 81 S C 0.905 175.810 174.600 0.509 0.000 1.183 81 S CA -0.312 58.195 58.200 0.512 0.000 1.088 81 S CB 0.108 63.628 63.200 0.533 0.000 1.018 81 S HN 0.694 nan 8.310 nan 0.000 0.511 82 W N 7.481 128.902 121.300 0.203 0.000 2.317 82 W HA -0.050 4.623 4.660 0.023 0.000 0.318 82 W C -1.394 175.086 176.519 -0.065 0.000 1.227 82 W CA 1.383 58.598 57.345 -0.217 0.000 1.269 82 W CB -1.735 27.486 29.460 -0.399 0.000 1.155 82 W HN 0.623 nan 8.180 nan 0.000 0.484 83 P HA -0.086 nan 4.420 nan 0.000 0.237 83 P C 1.379 178.790 177.300 0.186 0.000 1.178 83 P CA 1.336 64.521 63.100 0.141 0.000 0.766 83 P CB -0.303 31.437 31.700 0.066 0.000 0.876 84 R N -0.673 119.995 120.500 0.281 0.000 2.148 84 R HA 0.022 4.376 4.340 0.024 0.000 0.223 84 R C 1.856 178.341 176.300 0.308 0.000 1.088 84 R CA 0.832 57.103 56.100 0.285 0.000 0.985 84 R CB -0.261 30.287 30.300 0.414 0.000 0.880 84 R HN 0.219 nan 8.270 nan 0.000 0.451 85 I N 0.024 120.806 120.570 0.353 0.000 2.556 85 I HA 0.012 4.197 4.170 0.024 0.000 0.251 85 I C 0.591 176.855 176.117 0.246 0.000 1.105 85 I CA 0.813 62.314 61.300 0.335 0.000 1.436 85 I CB -0.273 37.981 38.000 0.424 0.000 1.139 85 I HN -0.021 nan 8.210 nan 0.000 0.438 86 L N 1.624 123.000 121.223 0.256 0.000 2.417 86 L HA 0.328 4.682 4.340 0.024 0.000 0.259 86 L C -1.816 175.114 176.870 0.100 0.000 1.023 86 L CA -1.031 53.919 54.840 0.184 0.000 0.901 86 L CB 1.502 43.711 42.059 0.249 0.000 1.227 86 L HN -0.141 nan 8.230 nan 0.000 0.454 87 P HA -0.139 nan 4.420 nan 0.000 0.219 87 P C 0.556 177.828 177.300 -0.048 0.000 1.146 87 P CA 1.154 64.263 63.100 0.015 0.000 0.808 87 P CB 0.330 32.041 31.700 0.018 0.000 0.779 88 E N -1.837 118.321 120.200 -0.070 0.000 2.465 88 E HA 0.230 4.595 4.350 0.024 0.000 0.195 88 E C 1.589 178.045 176.600 -0.241 0.000 1.028 88 E CA 0.489 56.805 56.400 -0.141 0.000 0.899 88 E CB -0.306 29.324 29.700 -0.117 0.000 1.032 88 E HN 0.197 nan 8.360 nan 0.000 0.468 89 G N 1.678 110.341 108.800 -0.229 0.000 2.498 89 G HA2 -0.322 3.652 3.960 0.024 0.000 0.229 89 G HA3 -0.322 3.652 3.960 0.024 0.000 0.229 89 G C 0.729 175.652 174.900 0.039 0.000 1.156 89 G CA 0.745 45.642 45.100 -0.338 0.000 0.680 89 G HN 0.505 nan 8.290 nan 0.000 0.512 90 T N -2.785 111.726 114.554 -0.072 0.000 2.887 90 T HA 0.831 5.195 4.350 0.024 0.000 0.292 90 T C 1.260 175.961 174.700 0.003 0.000 1.087 90 T CA 0.860 62.973 62.100 0.022 0.000 1.009 90 T CB 1.939 70.779 68.868 -0.046 0.000 1.203 90 T HN 2.333 nan 8.240 nan 0.000 0.518 91 G N 1.716 110.536 108.800 0.033 0.000 2.728 91 G HA2 -0.248 3.726 3.960 0.024 0.000 0.269 91 G HA3 -0.248 3.726 3.960 0.024 0.000 0.269 91 G C 0.009 174.927 174.900 0.029 0.000 1.334 91 G CA 0.044 45.155 45.100 0.018 0.000 0.974 91 G HN 1.026 nan 8.290 nan 0.000 0.550 92 R N 0.536 121.048 120.500 0.020 0.000 2.522 92 R HA 0.421 4.775 4.340 0.024 0.000 0.284 92 R C -0.139 176.192 176.300 0.052 0.000 1.032 92 R CA 0.057 56.174 56.100 0.029 0.000 1.049 92 R CB 0.296 30.607 30.300 0.019 0.000 0.956 92 R HN 0.436 nan 8.270 nan 0.000 0.422 93 V N 4.823 124.770 119.914 0.053 0.000 2.427 93 V HA 0.117 4.251 4.120 0.024 0.000 0.286 93 V C -0.060 176.079 176.094 0.076 0.000 1.034 93 V CA -0.764 61.579 62.300 0.073 0.000 0.893 93 V CB 1.415 33.270 31.823 0.053 0.000 0.982 93 V HN 0.753 nan 8.190 nan 0.000 0.452 94 N N 3.351 122.114 118.700 0.106 0.000 2.500 94 N HA 0.157 4.911 4.740 0.024 0.000 0.236 94 N C 0.766 176.353 175.510 0.128 0.000 1.022 94 N CA -0.232 52.884 53.050 0.109 0.000 0.935 94 N CB 1.474 40.033 38.487 0.120 0.000 1.147 94 N HN 0.624 nan 8.380 nan 0.000 0.512 95 Q N 3.357 123.218 119.800 0.101 0.000 2.170 95 Q HA -0.067 4.287 4.340 0.024 0.000 0.203 95 Q C 0.930 177.009 176.000 0.131 0.000 0.976 95 Q CA 1.784 57.650 55.803 0.105 0.000 0.858 95 Q CB 0.142 28.925 28.738 0.076 0.000 0.907 95 Q HN 0.602 nan 8.270 nan 0.000 0.433 96 K N -1.344 119.132 120.400 0.126 0.000 2.211 96 K HA -0.039 4.295 4.320 0.024 0.000 0.203 96 K C 1.871 178.589 176.600 0.197 0.000 1.050 96 K CA 0.961 57.331 56.287 0.138 0.000 0.945 96 K CB -0.251 32.320 32.500 0.118 0.000 0.732 96 K HN 0.372 nan 8.250 nan 0.000 0.451 97 G N 1.239 110.181 108.800 0.236 0.000 2.394 97 G HA2 -0.182 3.792 3.960 0.024 0.000 0.215 97 G HA3 -0.182 3.792 3.960 0.024 0.000 0.215 97 G C 1.463 176.641 174.900 0.464 0.000 1.165 97 G CA 0.296 45.604 45.100 0.347 0.000 0.784 97 G HN 0.068 nan 8.290 nan 0.000 0.535 98 L N 0.592 122.051 121.223 0.394 0.000 2.046 98 L HA -0.088 4.266 4.340 0.024 0.000 0.208 98 L C 2.578 179.692 176.870 0.407 0.000 1.077 98 L CA 1.242 56.363 54.840 0.468 0.000 0.747 98 L CB -0.450 41.753 42.059 0.241 0.000 0.896 98 L HN 0.092 nan 8.230 nan 0.000 0.432 99 D N -0.109 120.431 120.400 0.234 0.000 2.116 99 D HA -0.256 4.398 4.640 0.024 0.000 0.193 99 D C 1.872 178.174 176.300 0.004 0.000 0.998 99 D CA 1.382 55.453 54.000 0.119 0.000 0.836 99 D CB -0.357 40.495 40.800 0.086 0.000 0.951 99 D HN 0.206 nan 8.370 nan 0.000 0.449 100 F N 0.734 120.581 119.950 -0.172 0.000 2.069 100 F HA -0.286 4.255 4.527 0.023 0.000 0.298 100 F C 2.096 177.545 175.800 -0.586 0.000 1.113 100 F CA 1.466 59.169 58.000 -0.496 0.000 1.214 100 F CB -0.722 37.955 39.000 -0.538 0.000 0.978 100 F HN -0.029 nan 8.300 nan 0.000 0.474 101 Y N 0.188 120.337 120.300 -0.252 0.000 2.314 101 Y HA -0.126 4.437 4.550 0.022 0.000 0.293 101 Y C 2.471 178.102 175.900 -0.448 0.000 1.129 101 Y CA 1.216 59.062 58.100 -0.422 0.000 1.201 101 Y CB -1.242 37.114 38.460 -0.173 0.000 0.999 101 Y HN 0.097 nan 8.280 nan 0.000 0.541 102 N N 0.451 119.120 118.700 -0.051 0.000 2.104 102 N HA -0.161 4.593 4.740 0.024 0.000 0.190 102 N C 1.829 177.238 175.510 -0.168 0.000 1.024 102 N CA 1.252 54.298 53.050 -0.005 0.000 0.853 102 N CB -0.248 38.346 38.487 0.177 0.000 1.008 102 N HN 0.388 nan 8.380 nan 0.000 0.424 103 R N 0.294 120.589 120.500 -0.342 0.000 2.092 103 R HA 0.037 4.391 4.340 0.024 0.000 0.231 103 R C 2.291 178.260 176.300 -0.551 0.000 1.119 103 R CA 0.739 56.560 56.100 -0.464 0.000 0.970 103 R CB -0.254 29.608 30.300 -0.732 0.000 0.864 103 R HN 0.255 nan 8.270 nan 0.000 0.440 104 I N 0.603 120.725 120.570 -0.746 0.000 2.202 104 I HA -0.282 3.902 4.170 0.024 0.000 0.242 104 I C 2.239 178.193 176.117 -0.271 0.000 1.091 104 I CA 1.371 62.346 61.300 -0.542 0.000 1.368 104 I CB -0.171 37.387 38.000 -0.736 0.000 1.058 104 I HN 0.100 nan 8.210 nan 0.000 0.410 105 I N 0.527 120.955 120.570 -0.237 0.000 2.179 105 I HA -0.313 3.871 4.170 0.024 0.000 0.242 105 I C 2.062 178.160 176.117 -0.031 0.000 1.088 105 I CA 1.429 62.675 61.300 -0.089 0.000 1.357 105 I CB -0.446 37.489 38.000 -0.109 0.000 1.051 105 I HN 0.226 nan 8.210 nan 0.000 0.409 106 D N 0.262 120.638 120.400 -0.040 0.000 2.144 106 D HA -0.136 4.519 4.640 0.024 0.000 0.199 106 D C 2.240 178.555 176.300 0.026 0.000 0.984 106 D CA 1.552 55.557 54.000 0.008 0.000 0.834 106 D CB -0.353 40.454 40.800 0.011 0.000 0.955 106 D HN 0.286 nan 8.370 nan 0.000 0.465 107 T N 1.193 115.764 114.554 0.028 0.000 2.708 107 T HA -0.065 4.299 4.350 0.024 0.000 0.266 107 T C 2.277 177.009 174.700 0.054 0.000 1.037 107 T CA 0.546 62.691 62.100 0.075 0.000 1.146 107 T CB -0.278 68.701 68.868 0.185 0.000 0.865 107 T HN 0.105 nan 8.240 nan 0.000 0.435 108 L N 0.355 121.605 121.223 0.045 0.000 1.989 108 L HA -0.105 4.249 4.340 0.024 0.000 0.211 108 L C 2.437 179.347 176.870 0.067 0.000 1.071 108 L CA 0.847 55.725 54.840 0.065 0.000 0.749 108 L CB -0.638 41.485 42.059 0.106 0.000 0.890 108 L HN 0.199 nan 8.230 nan 0.000 0.431 109 L N -0.127 121.132 121.223 0.060 0.000 2.042 109 L HA -0.215 4.139 4.340 0.024 0.000 0.210 109 L C 2.533 179.433 176.870 0.049 0.000 1.076 109 L CA 1.680 56.555 54.840 0.058 0.000 0.749 109 L CB -1.147 40.945 42.059 0.054 0.000 0.893 109 L HN 0.297 nan 8.230 nan 0.000 0.432 110 E N -0.418 119.808 120.200 0.044 0.000 2.171 110 E HA -0.237 4.127 4.350 0.024 0.000 0.197 110 E C 1.649 178.269 176.600 0.033 0.000 0.997 110 E CA 1.221 57.644 56.400 0.037 0.000 0.810 110 E CB -0.070 29.651 29.700 0.036 0.000 0.738 110 E HN 0.457 nan 8.360 nan 0.000 0.467 111 K N -0.785 119.637 120.400 0.035 0.000 2.374 111 K HA 0.120 4.455 4.320 0.024 0.000 0.196 111 K C 0.702 177.324 176.600 0.035 0.000 1.023 111 K CA 0.419 56.722 56.287 0.028 0.000 1.103 111 K CB 1.002 33.514 32.500 0.020 0.000 0.848 111 K HN 0.206 nan 8.250 nan 0.000 0.528 112 G N 2.110 110.937 108.800 0.046 0.000 2.160 112 G HA2 -0.260 3.714 3.960 0.024 0.000 0.251 112 G HA3 -0.260 3.714 3.960 0.024 0.000 0.251 112 G C -0.038 174.903 174.900 0.068 0.000 1.008 112 G CA -0.077 45.055 45.100 0.053 0.000 0.724 112 G HN 0.251 nan 8.290 nan 0.000 0.514 113 I N 1.071 121.691 120.570 0.082 0.000 2.359 113 I HA 0.340 4.524 4.170 0.024 0.000 0.294 113 I C 0.570 176.779 176.117 0.154 0.000 0.987 113 I CA -0.643 60.727 61.300 0.116 0.000 1.225 113 I CB 1.801 39.873 38.000 0.119 0.000 1.366 113 I HN -0.011 nan 8.210 nan 0.000 0.466 114 T N 7.931 122.597 114.554 0.188 0.000 2.737 114 T HA 0.235 4.600 4.350 0.024 0.000 0.296 114 T C -2.369 172.522 174.700 0.319 0.000 0.922 114 T CA -1.026 61.208 62.100 0.224 0.000 1.079 114 T CB 0.369 69.394 68.868 0.262 0.000 0.892 114 T HN 0.336 nan 8.240 nan 0.000 0.514 115 P HA 0.351 nan 4.420 nan 0.000 0.281 115 P C -1.023 176.329 177.300 0.086 0.000 1.252 115 P CA -0.539 62.715 63.100 0.257 0.000 0.778 115 P CB 0.452 32.275 31.700 0.204 0.000 0.895 116 F N 2.341 122.172 119.950 -0.198 0.000 2.427 116 F HA 0.249 4.790 4.527 0.024 0.000 0.348 116 F C 0.118 175.513 175.800 -0.676 0.000 1.125 116 F CA -0.791 56.963 58.000 -0.409 0.000 0.989 116 F CB 1.568 40.324 39.000 -0.406 0.000 1.165 116 F HN -0.006 nan 8.300 nan 0.000 0.442 117 V N 3.400 122.866 119.914 -0.747 0.000 2.370 117 V HA 0.299 4.434 4.120 0.024 0.000 0.279 117 V C 0.040 175.866 176.094 -0.447 0.000 1.029 117 V CA -0.634 61.108 62.300 -0.929 0.000 0.870 117 V CB 1.479 32.582 31.823 -1.201 0.000 0.984 117 V HN 0.695 nan 8.190 nan 0.000 0.451 118 T N 6.773 121.121 114.554 -0.343 0.000 2.729 118 T HA 0.371 4.736 4.350 0.024 0.000 0.296 118 T C 1.384 176.103 174.700 0.031 0.000 0.928 118 T CA -0.086 61.967 62.100 -0.078 0.000 1.045 118 T CB 0.751 69.624 68.868 0.008 0.000 0.902 118 T HN 0.427 nan 8.240 nan 0.000 0.500 119 I N 1.736 122.401 120.570 0.158 0.000 2.286 119 I HA -0.030 4.154 4.170 0.024 0.000 0.245 119 I C 0.358 176.776 176.117 0.501 0.000 1.104 119 I CA 1.097 62.515 61.300 0.196 0.000 1.397 119 I CB 0.129 38.174 38.000 0.075 0.000 1.072 119 I HN 0.548 nan 8.210 nan 0.000 0.417 120 Y N -0.035 120.514 120.300 0.416 0.000 2.327 120 Y HA 0.333 4.900 4.550 0.027 0.000 0.325 120 Y C -0.315 175.818 175.900 0.388 0.000 0.999 120 Y CA -0.961 57.466 58.100 0.545 0.000 1.195 120 Y CB 0.624 39.494 38.460 0.683 0.000 1.132 120 Y HN 0.019 nan 8.280 nan 0.000 0.455 121 H N 6.076 125.038 119.070 -0.181 0.000 2.591 121 H HA 0.213 4.782 4.556 0.021 0.000 0.241 121 H C -0.787 174.302 175.328 -0.397 0.000 1.292 121 H CA -0.045 55.788 56.048 -0.360 0.000 1.022 121 H CB 0.088 29.713 29.762 -0.228 0.000 1.875 121 H HN 0.835 nan 8.280 nan 0.000 0.570 122 W N -0.459 120.295 121.300 -0.911 0.000 0.880 122 W HA -0.204 4.460 4.660 0.007 0.000 0.231 122 W C -0.295 176.255 176.519 0.052 0.000 0.964 122 W CA 0.572 57.625 57.345 -0.486 0.000 0.361 122 W CB -1.993 27.274 29.460 -0.321 0.000 1.967 122 W HN 0.532 nan 8.180 nan 0.000 1.083 123 D N 1.775 122.363 120.400 0.312 0.000 2.845 123 D HA 0.384 5.038 4.640 0.024 0.000 0.235 123 D C 0.390 176.990 176.300 0.499 0.000 1.158 123 D CA -0.219 54.057 54.000 0.460 0.000 0.990 123 D CB -0.493 40.566 40.800 0.431 0.000 1.094 123 D HN 0.093 nan 8.370 nan 0.000 0.486 124 L N 1.052 122.633 121.223 0.598 0.000 2.525 124 L HA 0.195 4.549 4.340 0.024 0.000 0.278 124 L C -2.307 174.575 176.870 0.021 0.000 1.218 124 L CA -1.124 53.948 54.840 0.386 0.000 0.878 124 L CB 0.173 42.409 42.059 0.295 0.000 1.127 124 L HN 0.007 nan 8.230 nan 0.000 0.492 125 P HA -0.075 nan 4.420 nan 0.000 0.264 125 P C 0.089 177.278 177.300 -0.186 0.000 1.193 125 P CA 0.282 63.198 63.100 -0.308 0.000 0.763 125 P CB 0.235 31.555 31.700 -0.633 0.000 0.810 126 F N 4.872 124.720 119.950 -0.169 0.000 2.161 126 F HA -0.222 4.319 4.527 0.024 0.000 0.300 126 F C 2.094 177.784 175.800 -0.184 0.000 1.089 126 F CA 1.966 59.888 58.000 -0.130 0.000 1.282 126 F CB -0.734 38.228 39.000 -0.063 0.000 1.010 126 F HN 0.358 nan 8.300 nan 0.000 0.485 127 A N 0.424 123.108 122.820 -0.227 0.000 1.948 127 A HA -0.177 4.158 4.320 0.024 0.000 0.220 127 A C 2.285 179.573 177.584 -0.493 0.000 1.177 127 A CA 1.968 53.802 52.037 -0.339 0.000 0.636 127 A CB -1.116 17.730 19.000 -0.256 0.000 0.815 127 A HN 0.501 nan 8.150 nan 0.000 0.449 128 L N -1.510 119.371 121.223 -0.570 0.000 2.240 128 L HA -0.116 4.238 4.340 0.024 0.000 0.211 128 L C 2.698 179.297 176.870 -0.451 0.000 1.106 128 L CA 1.176 55.603 54.840 -0.689 0.000 0.793 128 L CB -0.405 41.159 42.059 -0.825 0.000 0.927 128 L HN 0.414 nan 8.230 nan 0.000 0.446 129 Q N 1.001 120.549 119.800 -0.420 0.000 2.124 129 Q HA -0.162 4.193 4.340 0.024 0.000 0.202 129 Q C 2.125 177.911 176.000 -0.357 0.000 0.977 129 Q CA 1.631 57.236 55.803 -0.330 0.000 0.850 129 Q CB -0.322 28.223 28.738 -0.321 0.000 0.901 129 Q HN 0.475 nan 8.270 nan 0.000 0.429 130 L N 0.003 120.918 121.223 -0.514 0.000 2.265 130 L HA -0.136 4.219 4.340 0.024 0.000 0.215 130 L C 1.449 178.186 176.870 -0.222 0.000 1.117 130 L CA 0.969 55.575 54.840 -0.390 0.000 0.782 130 L CB -0.328 41.478 42.059 -0.422 0.000 0.914 130 L HN 0.061 nan 8.230 nan 0.000 0.441 131 K N 0.145 120.418 120.400 -0.211 0.000 2.446 131 K HA 0.254 4.589 4.320 0.024 0.000 0.203 131 K C 1.171 177.822 176.600 0.086 0.000 1.027 131 K CA 0.710 56.960 56.287 -0.061 0.000 1.166 131 K CB 0.728 33.159 32.500 -0.115 0.000 0.869 131 K HN 0.330 nan 8.250 nan 0.000 0.504 132 G N 0.512 109.318 108.800 0.011 0.000 2.213 132 G HA2 -0.280 3.695 3.960 0.024 0.000 0.226 132 G HA3 -0.280 3.695 3.960 0.024 0.000 0.226 132 G C 0.731 175.663 174.900 0.054 0.000 0.992 132 G CA 0.288 45.415 45.100 0.045 0.000 0.632 132 G HN 0.608 nan 8.290 nan 0.000 0.511 133 G N -0.251 108.576 108.800 0.045 0.000 2.634 133 G HA2 -0.357 3.617 3.960 0.024 0.000 0.309 133 G HA3 -0.357 3.617 3.960 0.024 0.000 0.309 133 G C 0.933 175.737 174.900 -0.160 0.000 1.265 133 G CA 1.220 46.271 45.100 -0.081 0.000 0.998 133 G HN 1.101 nan 8.290 nan 0.000 0.551 134 W N 1.275 122.609 121.300 0.057 0.000 2.611 134 W HA 0.324 4.997 4.660 0.021 0.000 0.251 134 W C 2.889 179.323 176.519 -0.141 0.000 1.265 134 W CA 1.137 58.432 57.345 -0.083 0.000 1.295 134 W CB -0.224 29.132 29.460 -0.173 0.000 1.129 134 W HN 0.715 nan 8.180 nan 0.000 0.630 135 A N -0.088 122.762 122.820 0.050 0.000 2.066 135 A HA -0.093 4.241 4.320 0.024 0.000 0.218 135 A C 1.118 178.702 177.584 0.001 0.000 1.157 135 A CA 0.644 52.689 52.037 0.014 0.000 0.670 135 A CB -0.446 18.573 19.000 0.033 0.000 0.804 135 A HN 0.099 nan 8.150 nan 0.000 0.453 136 N N 0.246 118.919 118.700 -0.046 0.000 2.419 136 N HA 0.164 4.919 4.740 0.024 0.000 0.264 136 N C 0.779 176.147 175.510 -0.238 0.000 1.031 136 N CA -0.248 52.730 53.050 -0.121 0.000 0.951 136 N CB 0.625 39.047 38.487 -0.108 0.000 1.101 136 N HN 0.280 nan 8.380 nan 0.000 0.488 137 R N 1.747 122.157 120.500 -0.151 0.000 2.170 137 R HA -0.107 4.247 4.340 0.024 0.000 0.242 137 R C 0.771 176.884 176.300 -0.311 0.000 1.145 137 R CA 0.988 57.000 56.100 -0.147 0.000 0.984 137 R CB 0.189 30.456 30.300 -0.054 0.000 0.869 137 R HN 0.610 nan 8.270 nan 0.000 0.455 138 E N 0.751 120.654 120.200 -0.496 0.000 2.333 138 E HA -0.168 4.196 4.350 0.024 0.000 0.198 138 E C 1.748 177.475 176.600 -1.455 0.000 1.007 138 E CA 0.568 56.493 56.400 -0.791 0.000 0.845 138 E CB -0.143 29.163 29.700 -0.657 0.000 0.766 138 E HN 0.420 nan 8.360 nan 0.000 0.507 139 I N 0.543 120.295 120.570 -1.362 0.000 2.454 139 I HA -0.258 3.926 4.170 0.024 0.000 0.254 139 I C 2.082 178.039 176.117 -0.267 0.000 1.156 139 I CA 0.910 61.649 61.300 -0.934 0.000 1.433 139 I CB 0.032 37.669 38.000 -0.605 0.000 1.082 139 I HN -0.006 nan 8.210 nan 0.000 0.432 140 A N 0.391 123.088 122.820 -0.204 0.000 1.908 140 A HA -0.266 4.068 4.320 0.024 0.000 0.218 140 A C 1.984 179.588 177.584 0.033 0.000 1.181 140 A CA 2.246 54.281 52.037 -0.004 0.000 0.627 140 A CB -0.697 18.284 19.000 -0.032 0.000 0.818 140 A HN 0.492 nan 8.150 nan 0.000 0.445 141 D N -1.057 119.286 120.400 -0.095 0.000 2.103 141 D HA -0.148 4.507 4.640 0.024 0.000 0.199 141 D C 1.857 178.275 176.300 0.196 0.000 0.978 141 D CA 1.112 55.120 54.000 0.014 0.000 0.829 141 D CB -0.368 40.420 40.800 -0.020 0.000 0.981 141 D HN 0.690 nan 8.370 nan 0.000 0.464 142 W N 0.888 122.281 121.300 0.155 0.000 2.358 142 W HA -0.112 4.561 4.660 0.022 0.000 0.303 142 W C 2.269 178.991 176.519 0.339 0.000 1.208 142 W CA -0.092 57.399 57.345 0.244 0.000 1.274 142 W CB -1.616 27.993 29.460 0.248 0.000 1.138 142 W HN -0.044 nan 8.180 nan 0.000 0.515 143 F N 1.273 121.446 119.950 0.371 0.000 2.186 143 F HA -0.043 4.499 4.527 0.024 0.000 0.299 143 F C 2.379 178.167 175.800 -0.020 0.000 1.090 143 F CA 2.030 60.099 58.000 0.115 0.000 1.307 143 F CB -0.742 38.351 39.000 0.155 0.000 1.019 143 F HN -0.155 nan 8.300 nan 0.000 0.489 144 A N -0.005 122.852 122.820 0.061 0.000 1.933 144 A HA -0.199 4.135 4.320 0.024 0.000 0.218 144 A C 2.154 179.639 177.584 -0.166 0.000 1.175 144 A CA 1.899 53.883 52.037 -0.089 0.000 0.628 144 A CB -0.794 18.217 19.000 0.018 0.000 0.814 144 A HN 0.537 nan 8.150 nan 0.000 0.444 145 E N -1.619 118.562 120.200 -0.033 0.000 2.072 145 E HA -0.185 4.179 4.350 0.024 0.000 0.191 145 E C 1.935 178.474 176.600 -0.103 0.000 0.985 145 E CA 1.310 57.697 56.400 -0.021 0.000 0.801 145 E CB -0.347 29.415 29.700 0.102 0.000 0.750 145 E HN 0.761 nan 8.360 nan 0.000 0.452 146 Y N 2.113 122.226 120.300 -0.312 0.000 2.070 146 Y HA -0.249 4.316 4.550 0.024 0.000 0.280 146 Y C 2.429 177.896 175.900 -0.722 0.000 1.148 146 Y CA 1.585 59.356 58.100 -0.548 0.000 1.125 146 Y CB -0.703 37.106 38.460 -1.085 0.000 0.975 146 Y HN -0.131 nan 8.280 nan 0.000 0.492 147 S N 0.625 115.605 115.700 -1.201 0.000 2.365 147 S HA -0.265 4.220 4.470 0.024 0.000 0.225 147 S C 2.147 175.833 174.600 -1.523 0.000 1.039 147 S CA 1.607 58.857 58.200 -1.582 0.000 1.033 147 S CB -0.483 61.884 63.200 -1.388 0.000 0.887 147 S HN 0.493 nan 8.310 nan 0.000 0.447 148 R N 0.732 120.750 120.500 -0.803 0.000 2.091 148 R HA -0.108 4.246 4.340 0.024 0.000 0.238 148 R C 2.113 178.185 176.300 -0.379 0.000 1.136 148 R CA 1.495 57.336 56.100 -0.433 0.000 0.959 148 R CB -0.491 29.691 30.300 -0.197 0.000 0.856 148 R HN 0.278 nan 8.270 nan 0.000 0.437 149 V N 1.486 121.184 119.914 -0.360 0.000 2.287 149 V HA -0.283 3.851 4.120 0.024 0.000 0.248 149 V C 2.389 178.260 176.094 -0.371 0.000 1.053 149 V CA 1.831 63.970 62.300 -0.268 0.000 1.027 149 V CB -0.396 31.340 31.823 -0.144 0.000 0.646 149 V HN 0.358 nan 8.190 nan 0.000 0.447 150 L N -1.381 119.525 121.223 -0.528 0.000 2.046 150 L HA -0.147 4.208 4.340 0.024 0.000 0.208 150 L C 2.522 179.262 176.870 -0.217 0.000 1.077 150 L CA 1.527 56.130 54.840 -0.394 0.000 0.747 150 L CB -0.734 41.113 42.059 -0.355 0.000 0.896 150 L HN 0.259 nan 8.230 nan 0.000 0.432 151 F N 0.715 120.413 119.950 -0.420 0.000 2.134 151 F HA -0.168 4.374 4.527 0.024 0.000 0.299 151 F C 2.544 178.229 175.800 -0.192 0.000 1.097 151 F CA 0.935 58.692 58.000 -0.404 0.000 1.264 151 F CB -0.961 37.766 39.000 -0.455 0.000 1.001 151 F HN 0.132 nan 8.300 nan 0.000 0.479 152 E N -0.228 119.949 120.200 -0.039 0.000 2.107 152 E HA -0.140 4.224 4.350 0.024 0.000 0.191 152 E C 1.916 178.476 176.600 -0.067 0.000 0.982 152 E CA 0.948 57.317 56.400 -0.052 0.000 0.809 152 E CB -0.199 29.454 29.700 -0.078 0.000 0.756 152 E HN 0.396 nan 8.360 nan 0.000 0.459 153 N N -0.468 118.116 118.700 -0.194 0.000 2.333 153 N HA -0.023 4.731 4.740 0.024 0.000 0.178 153 N C 0.844 176.312 175.510 -0.069 0.000 1.018 153 N CA 0.884 53.763 53.050 -0.284 0.000 0.882 153 N CB 0.263 38.342 38.487 -0.680 0.000 0.984 153 N HN 0.119 nan 8.380 nan 0.000 0.434 154 F N -0.604 119.487 119.950 0.236 0.000 2.752 154 F HA 0.363 4.905 4.527 0.024 0.000 0.310 154 F C 2.222 178.258 175.800 0.394 0.000 1.097 154 F CA -0.515 57.673 58.000 0.314 0.000 1.238 154 F CB -0.680 38.569 39.000 0.415 0.000 1.061 154 F HN -0.126 nan 8.300 nan 0.000 0.591 155 G N 0.695 109.829 108.800 0.557 0.000 2.559 155 G HA2 -0.196 3.778 3.960 0.024 0.000 0.216 155 G HA3 -0.196 3.778 3.960 0.024 0.000 0.216 155 G C 1.346 176.406 174.900 0.267 0.000 1.126 155 G CA 1.047 46.432 45.100 0.475 0.000 0.778 155 G HN 0.417 nan 8.290 nan 0.000 0.543 156 D N 0.487 121.014 120.400 0.212 0.000 2.219 156 D HA -0.068 4.586 4.640 0.024 0.000 0.205 156 D C 2.163 178.549 176.300 0.144 0.000 0.970 156 D CA 0.629 54.712 54.000 0.138 0.000 0.851 156 D CB -0.142 40.724 40.800 0.111 0.000 0.943 156 D HN 0.367 nan 8.370 nan 0.000 0.488 157 R N -0.268 120.345 120.500 0.190 0.000 2.243 157 R HA 0.251 4.606 4.340 0.024 0.000 0.193 157 R C 0.268 176.637 176.300 0.116 0.000 0.933 157 R CA -0.067 56.117 56.100 0.141 0.000 1.105 157 R CB 1.021 31.400 30.300 0.132 0.000 1.169 157 R HN -0.060 nan 8.270 nan 0.000 0.599 158 V N 2.813 122.818 119.914 0.152 0.000 2.432 158 V HA 0.152 4.286 4.120 0.024 0.000 0.275 158 V C 0.482 176.656 176.094 0.134 0.000 1.043 158 V CA 0.094 62.377 62.300 -0.029 0.000 0.925 158 V CB 1.584 33.179 31.823 -0.381 0.000 0.985 158 V HN 0.177 nan 8.190 nan 0.000 0.466 159 K N 2.696 123.088 120.400 -0.013 0.000 2.438 159 K HA 0.315 4.649 4.320 0.024 0.000 0.206 159 K C -0.146 176.477 176.600 0.038 0.000 1.081 159 K CA -0.038 56.334 56.287 0.142 0.000 1.053 159 K CB 0.591 33.140 32.500 0.082 0.000 0.908 159 K HN 0.515 nan 8.250 nan 0.000 0.556 160 N N 0.377 118.860 118.700 -0.363 0.000 2.491 160 N HA 0.216 4.971 4.740 0.024 0.000 0.274 160 N C -1.346 173.755 175.510 -0.681 0.000 1.023 160 N CA -0.295 52.366 53.050 -0.649 0.000 0.902 160 N CB 1.097 38.608 38.487 -1.625 0.000 1.267 160 N HN -0.074 nan 8.380 nan 0.000 0.503 161 W N 2.143 123.287 121.300 -0.261 0.000 2.761 161 W HA 0.619 5.293 4.660 0.023 0.000 0.340 161 W C -0.111 176.336 176.519 -0.120 0.000 1.072 161 W CA -0.533 56.686 57.345 -0.210 0.000 1.215 161 W CB 1.435 30.713 29.460 -0.303 0.000 1.420 161 W HN 0.189 nan 8.180 nan 0.000 0.519 162 I N 2.159 122.809 120.570 0.134 0.000 2.447 162 I HA 0.182 4.366 4.170 0.024 0.000 0.287 162 I C 1.198 177.373 176.117 0.097 0.000 1.023 162 I CA -0.464 60.859 61.300 0.039 0.000 1.083 162 I CB 2.247 40.257 38.000 0.016 0.000 1.245 162 I HN 0.636 nan 8.210 nan 0.000 0.434 163 T N 4.360 118.972 114.554 0.096 0.000 2.668 163 T HA 0.121 4.485 4.350 0.024 0.000 0.262 163 T C 0.584 175.469 174.700 0.308 0.000 1.045 163 T CA 0.825 63.099 62.100 0.290 0.000 1.152 163 T CB -0.035 69.065 68.868 0.387 0.000 0.864 163 T HN 0.338 nan 8.240 nan 0.000 0.419 164 L N 1.476 122.740 121.223 0.067 0.000 2.386 164 L HA 0.550 4.905 4.340 0.024 0.000 0.271 164 L C -0.889 175.896 176.870 -0.141 0.000 0.993 164 L CA -1.081 53.759 54.840 0.001 0.000 0.819 164 L CB 1.912 43.849 42.059 -0.204 0.000 1.294 164 L HN 0.121 nan 8.230 nan 0.000 0.414 165 N N 2.132 120.775 118.700 -0.095 0.000 2.426 165 N HA 0.165 4.919 4.740 0.024 0.000 0.257 165 N C -0.619 174.851 175.510 -0.067 0.000 1.002 165 N CA -0.085 52.807 53.050 -0.264 0.000 0.942 165 N CB 0.534 38.564 38.487 -0.761 0.000 1.112 165 N HN 0.594 nan 8.380 nan 0.000 0.499 166 E N 1.799 121.924 120.200 -0.125 0.000 2.230 166 E HA -0.165 4.199 4.350 0.024 0.000 0.206 166 E C -1.774 174.799 176.600 -0.044 0.000 1.309 166 E CA 0.118 56.533 56.400 0.026 0.000 0.697 166 E CB -0.635 29.200 29.700 0.226 0.000 1.146 166 E HN 0.679 nan 8.360 nan 0.000 0.363 167 P HA -0.211 nan 4.420 nan 0.000 0.219 167 P C 1.310 178.514 177.300 -0.160 0.000 1.146 167 P CA 1.156 64.011 63.100 -0.407 0.000 0.808 167 P CB -0.094 31.131 31.700 -0.792 0.000 0.779 168 W N 1.175 122.406 121.300 -0.115 0.000 2.338 168 W HA -0.201 4.470 4.660 0.018 0.000 0.304 168 W C 2.025 178.388 176.519 -0.260 0.000 1.212 168 W CA 1.477 58.799 57.345 -0.038 0.000 1.264 168 W CB -0.850 28.589 29.460 -0.034 0.000 1.142 168 W HN -0.299 nan 8.180 nan 0.000 0.512 169 V N 0.122 120.026 119.914 -0.016 0.000 2.307 169 V HA -0.325 3.809 4.120 0.024 0.000 0.245 169 V C 2.149 177.856 176.094 -0.646 0.000 1.045 169 V CA 1.841 63.944 62.300 -0.329 0.000 1.024 169 V CB -1.367 30.342 31.823 -0.190 0.000 0.651 169 V HN 0.143 nan 8.190 nan 0.000 0.449 170 V N 0.456 119.987 119.914 -0.639 0.000 2.252 170 V HA -0.333 3.801 4.120 0.024 0.000 0.249 170 V C 2.675 178.541 176.094 -0.380 0.000 1.056 170 V CA 2.437 64.385 62.300 -0.588 0.000 1.022 170 V CB -1.233 30.283 31.823 -0.513 0.000 0.641 170 V HN 0.575 nan 8.190 nan 0.000 0.445 171 A N -0.177 122.374 122.820 -0.448 0.000 1.840 171 A HA -0.086 4.248 4.320 0.024 0.000 0.214 171 A C 2.114 179.386 177.584 -0.520 0.000 1.198 171 A CA 1.753 53.530 52.037 -0.434 0.000 0.608 171 A CB -0.432 18.282 19.000 -0.476 0.000 0.839 171 A HN 0.389 nan 8.150 nan 0.000 0.443 172 I N -0.166 119.845 120.570 -0.931 0.000 2.277 172 I HA -0.088 4.097 4.170 0.024 0.000 0.243 172 I C 2.454 177.893 176.117 -1.130 0.000 1.094 172 I CA 1.021 61.614 61.300 -1.179 0.000 1.393 172 I CB -1.297 35.558 38.000 -1.909 0.000 1.078 172 I HN 0.115 nan 8.210 nan 0.000 0.417 173 V N 1.202 120.482 119.914 -1.056 0.000 2.548 173 V HA -0.056 4.078 4.120 0.024 0.000 0.249 173 V C 2.563 178.353 176.094 -0.506 0.000 1.055 173 V CA 1.741 63.593 62.300 -0.746 0.000 1.065 173 V CB -1.238 30.160 31.823 -0.708 0.000 0.681 173 V HN 0.486 nan 8.190 nan 0.000 0.462 174 G N -1.152 107.356 108.800 -0.486 0.000 2.430 174 G HA2 -0.140 3.834 3.960 0.024 0.000 0.216 174 G HA3 -0.140 3.834 3.960 0.024 0.000 0.216 174 G C 1.169 175.740 174.900 -0.549 0.000 1.146 174 G CA 0.633 45.437 45.100 -0.494 0.000 0.793 174 G HN 0.661 nan 8.290 nan 0.000 0.537 175 H N -2.213 116.669 119.070 -0.313 0.000 3.440 175 H HA 0.344 4.917 4.556 0.028 0.000 0.259 175 H C 1.488 176.696 175.328 -0.200 0.000 1.120 175 H CA -0.246 55.673 56.048 -0.216 0.000 1.191 175 H CB 0.833 30.479 29.762 -0.193 0.000 1.537 175 H HN 0.239 nan 8.280 nan 0.000 0.547 176 L N -0.997 120.124 121.223 -0.171 0.000 2.515 176 L HA 0.141 4.495 4.340 0.024 0.000 0.202 176 L C 1.000 177.909 176.870 0.065 0.000 1.056 176 L CA 1.096 55.872 54.840 -0.107 0.000 0.847 176 L CB -0.244 41.682 42.059 -0.222 0.000 1.131 176 L HN 0.047 nan 8.230 nan 0.000 0.484 177 Y N 0.898 121.121 120.300 -0.130 0.000 2.420 177 Y HA 0.375 4.936 4.550 0.019 0.000 0.292 177 Y C 2.042 177.902 175.900 -0.066 0.000 1.119 177 Y CA 0.068 58.117 58.100 -0.086 0.000 1.229 177 Y CB -1.046 37.349 38.460 -0.108 0.000 1.026 177 Y HN 0.315 nan 8.280 nan 0.000 0.554 178 G N -0.327 108.495 108.800 0.036 0.000 2.168 178 G HA2 -0.293 3.681 3.960 0.024 0.000 0.257 178 G HA3 -0.293 3.681 3.960 0.024 0.000 0.257 178 G C 1.062 176.022 174.900 0.099 0.000 0.997 178 G CA 0.619 45.728 45.100 0.016 0.000 0.708 178 G HN 0.295 nan 8.290 nan 0.000 0.520 179 V N -0.634 119.328 119.914 0.080 0.000 2.788 179 V HA 0.142 4.276 4.120 0.024 0.000 0.251 179 V C 1.315 177.585 176.094 0.292 0.000 1.068 179 V CA 1.592 64.009 62.300 0.195 0.000 1.090 179 V CB -0.225 31.669 31.823 0.117 0.000 0.710 179 V HN 0.664 nan 8.190 nan 0.000 0.467 180 H N -1.357 117.585 119.070 -0.213 0.000 2.710 180 H HA 0.662 5.224 4.556 0.009 0.000 0.361 180 H C 0.275 174.715 175.328 -1.480 0.000 1.175 180 H CA -0.670 55.017 56.048 -0.602 0.000 1.206 180 H CB 1.536 31.113 29.762 -0.309 0.000 1.750 180 H HN 0.320 nan 8.280 nan 0.000 0.553 181 A N 2.219 123.756 122.820 -2.139 0.000 2.561 181 A HA 0.020 4.355 4.320 0.024 0.000 0.234 181 A C -1.667 175.410 177.584 -0.844 0.000 1.055 181 A CA -0.786 50.216 52.037 -1.724 0.000 0.756 181 A CB -0.164 17.840 19.000 -1.659 0.000 0.986 181 A HN 0.596 nan 8.150 nan 0.000 0.505 182 P HA 0.144 nan 4.420 nan 0.000 0.257 182 P C 0.679 177.799 177.300 -0.301 0.000 1.325 182 P CA 0.889 63.733 63.100 -0.427 0.000 0.850 182 P CB 0.011 31.562 31.700 -0.248 0.000 1.324 183 G N 0.272 108.807 108.800 -0.442 0.000 2.248 183 G HA2 -0.246 3.729 3.960 0.024 0.000 0.263 183 G HA3 -0.246 3.729 3.960 0.024 0.000 0.263 183 G C -0.088 174.796 174.900 -0.027 0.000 1.082 183 G CA -0.159 44.906 45.100 -0.059 0.000 0.863 183 G HN 0.260 nan 8.290 nan 0.000 0.495 184 M N -0.870 118.647 119.600 -0.139 0.000 2.528 184 M HA 0.599 5.093 4.480 0.024 0.000 0.318 184 M C 0.824 177.108 176.300 -0.027 0.000 1.195 184 M CA -0.592 54.674 55.300 -0.056 0.000 1.000 184 M CB 1.710 34.284 32.600 -0.044 0.000 1.615 184 M HN 0.082 nan 8.290 nan 0.000 0.469 185 R N 1.518 122.024 120.500 0.010 0.000 2.585 185 R HA 0.270 4.624 4.340 0.024 0.000 0.278 185 R C -1.500 174.815 176.300 0.025 0.000 1.663 185 R CA -0.320 55.794 56.100 0.024 0.000 1.592 185 R CB 0.560 30.883 30.300 0.039 0.000 1.200 185 R HN 0.557 nan 8.270 nan 0.000 0.611 186 D N 2.421 122.834 120.400 0.021 0.000 2.763 186 D HA 0.095 4.750 4.640 0.024 0.000 0.235 186 D C 0.388 176.690 176.300 0.003 0.000 1.334 186 D CA -0.470 53.551 54.000 0.035 0.000 0.950 186 D CB 1.688 42.523 40.800 0.057 0.000 1.433 186 D HN 0.307 nan 8.370 nan 0.000 0.580 187 I N 3.702 124.236 120.570 -0.060 0.000 2.493 187 I HA -0.223 3.962 4.170 0.024 0.000 0.254 187 I C 1.025 177.018 176.117 -0.208 0.000 1.160 187 I CA 1.058 62.210 61.300 -0.246 0.000 1.445 187 I CB 0.142 37.782 38.000 -0.599 0.000 1.086 187 I HN 0.418 nan 8.210 nan 0.000 0.433 188 Y N -0.439 119.778 120.300 -0.138 0.000 2.220 188 Y HA -0.158 4.406 4.550 0.023 0.000 0.291 188 Y C 2.414 178.322 175.900 0.013 0.000 1.129 188 Y CA 1.373 59.476 58.100 0.005 0.000 1.161 188 Y CB -0.716 37.758 38.460 0.023 0.000 0.997 188 Y HN -0.053 nan 8.280 nan 0.000 0.522 189 V N -0.210 119.787 119.914 0.139 0.000 2.295 189 V HA -0.335 3.799 4.120 0.024 0.000 0.246 189 V C 2.527 178.574 176.094 -0.078 0.000 1.049 189 V CA 1.736 64.063 62.300 0.045 0.000 1.024 189 V CB -1.375 30.487 31.823 0.065 0.000 0.648 189 V HN 0.453 nan 8.190 nan 0.000 0.447 190 A N -0.459 122.288 122.820 -0.122 0.000 1.908 190 A HA -0.225 4.109 4.320 0.024 0.000 0.218 190 A C 2.020 179.348 177.584 -0.427 0.000 1.181 190 A CA 2.090 53.935 52.037 -0.320 0.000 0.627 190 A CB -0.743 18.024 19.000 -0.388 0.000 0.818 190 A HN 0.491 nan 8.150 nan 0.000 0.445 191 F N -0.521 119.333 119.950 -0.160 0.000 2.367 191 F HA 0.027 4.570 4.527 0.027 0.000 0.298 191 F C 2.489 178.230 175.800 -0.099 0.000 1.094 191 F CA 1.121 59.030 58.000 -0.152 0.000 1.409 191 F CB -0.149 38.742 39.000 -0.182 0.000 1.064 191 F HN 0.097 nan 8.300 nan 0.000 0.528 192 R N -0.167 120.378 120.500 0.076 0.000 2.115 192 R HA -0.057 4.297 4.340 0.024 0.000 0.230 192 R C 2.408 178.738 176.300 0.050 0.000 1.111 192 R CA 0.980 57.132 56.100 0.086 0.000 0.976 192 R CB -0.576 29.774 30.300 0.082 0.000 0.870 192 R HN 0.247 nan 8.270 nan 0.000 0.445 193 A N 0.764 123.527 122.820 -0.096 0.000 1.902 193 A HA -0.112 4.222 4.320 0.024 0.000 0.217 193 A C 2.317 179.841 177.584 -0.100 0.000 1.181 193 A CA 1.275 53.219 52.037 -0.155 0.000 0.623 193 A CB -0.586 18.115 19.000 -0.497 0.000 0.818 193 A HN 0.093 nan 8.150 nan 0.000 0.443 194 V N -0.341 119.503 119.914 -0.117 0.000 2.250 194 V HA -0.354 3.781 4.120 0.024 0.000 0.250 194 V C 2.516 178.720 176.094 0.183 0.000 1.060 194 V CA 2.747 65.059 62.300 0.019 0.000 1.030 194 V CB -1.011 30.765 31.823 -0.078 0.000 0.643 194 V HN 0.833 nan 8.190 nan 0.000 0.445 195 H N 0.462 119.600 119.070 0.112 0.000 2.353 195 H HA -0.096 4.474 4.556 0.023 0.000 0.300 195 H C 2.217 177.637 175.328 0.153 0.000 1.090 195 H CA 1.971 58.141 56.048 0.202 0.000 1.327 195 H CB -0.088 29.790 29.762 0.193 0.000 1.383 195 H HN 0.361 nan 8.280 nan 0.000 0.508 196 N N 0.047 118.831 118.700 0.140 0.000 2.244 196 N HA -0.096 4.658 4.740 0.024 0.000 0.183 196 N C 2.054 177.630 175.510 0.109 0.000 1.016 196 N CA 0.804 53.914 53.050 0.100 0.000 0.866 196 N CB -0.211 38.370 38.487 0.157 0.000 0.980 196 N HN 0.359 nan 8.380 nan 0.000 0.430 197 L N 0.659 121.896 121.223 0.022 0.000 2.012 197 L HA -0.158 4.196 4.340 0.024 0.000 0.210 197 L C 2.249 179.092 176.870 -0.045 0.000 1.073 197 L CA 0.981 55.697 54.840 -0.207 0.000 0.748 197 L CB -0.474 41.362 42.059 -0.372 0.000 0.891 197 L HN 0.120 nan 8.230 nan 0.000 0.431 198 L N -0.822 120.447 121.223 0.075 0.000 2.012 198 L HA -0.234 4.120 4.340 0.024 0.000 0.210 198 L C 2.863 179.770 176.870 0.061 0.000 1.073 198 L CA 1.402 56.311 54.840 0.114 0.000 0.748 198 L CB -0.420 41.698 42.059 0.098 0.000 0.891 198 L HN 0.189 nan 8.230 nan 0.000 0.431 199 R N -0.443 120.033 120.500 -0.040 0.000 2.081 199 R HA -0.137 4.218 4.340 0.024 0.000 0.235 199 R C 2.395 178.716 176.300 0.035 0.000 1.131 199 R CA 1.330 57.407 56.100 -0.039 0.000 0.960 199 R CB -0.512 29.736 30.300 -0.087 0.000 0.856 199 R HN 0.369 nan 8.270 nan 0.000 0.436 200 A N 0.621 123.482 122.820 0.069 0.000 1.873 200 A HA -0.230 4.105 4.320 0.024 0.000 0.215 200 A C 1.964 179.659 177.584 0.185 0.000 1.186 200 A CA 1.802 53.925 52.037 0.143 0.000 0.616 200 A CB -0.796 18.270 19.000 0.110 0.000 0.823 200 A HN 0.512 nan 8.150 nan 0.000 0.442 201 H N 0.240 119.296 119.070 -0.024 0.000 2.319 201 H HA -0.085 4.486 4.556 0.024 0.000 0.297 201 H C 1.994 177.370 175.328 0.081 0.000 1.097 201 H CA 2.477 58.547 56.048 0.037 0.000 1.285 201 H CB -0.311 29.415 29.762 -0.060 0.000 1.368 201 H HN 0.366 nan 8.280 nan 0.000 0.495 202 A N 0.998 123.712 122.820 -0.176 0.000 1.929 202 A HA -0.078 4.256 4.320 0.024 0.000 0.216 202 A C 2.428 179.938 177.584 -0.122 0.000 1.176 202 A CA 1.156 53.058 52.037 -0.226 0.000 0.628 202 A CB -0.307 18.663 19.000 -0.049 0.000 0.816 202 A HN 0.377 nan 8.150 nan 0.000 0.444 203 R N -0.256 120.233 120.500 -0.017 0.000 2.096 203 R HA -0.079 4.275 4.340 0.024 0.000 0.235 203 R C 2.412 178.730 176.300 0.030 0.000 1.127 203 R CA 1.350 57.461 56.100 0.019 0.000 0.968 203 R CB -0.909 29.429 30.300 0.062 0.000 0.861 203 R HN 0.527 nan 8.270 nan 0.000 0.440 204 A N 0.696 123.560 122.820 0.072 0.000 1.877 204 A HA -0.106 4.229 4.320 0.024 0.000 0.216 204 A C 2.467 180.096 177.584 0.074 0.000 1.186 204 A CA 1.506 53.584 52.037 0.068 0.000 0.620 204 A CB -0.584 18.488 19.000 0.121 0.000 0.822 204 A HN 0.098 nan 8.150 nan 0.000 0.443 205 V N 0.350 120.205 119.914 -0.099 0.000 2.332 205 V HA -0.303 3.831 4.120 0.024 0.000 0.248 205 V C 2.523 178.605 176.094 -0.021 0.000 1.055 205 V CA 2.445 64.668 62.300 -0.128 0.000 1.038 205 V CB -0.746 30.914 31.823 -0.272 0.000 0.651 205 V HN 0.688 nan 8.190 nan 0.000 0.450 206 K N -0.038 120.340 120.400 -0.037 0.000 2.044 206 K HA -0.195 4.139 4.320 0.024 0.000 0.210 206 K C 2.058 178.656 176.600 -0.003 0.000 1.049 206 K CA 1.895 58.170 56.287 -0.020 0.000 0.927 206 K CB -0.269 32.217 32.500 -0.023 0.000 0.713 206 K HN 0.327 nan 8.250 nan 0.000 0.443 207 V N 0.955 120.892 119.914 0.038 0.000 2.343 207 V HA -0.223 3.912 4.120 0.024 0.000 0.247 207 V C 2.028 178.143 176.094 0.035 0.000 1.051 207 V CA 1.805 64.143 62.300 0.064 0.000 1.036 207 V CB -0.609 31.280 31.823 0.111 0.000 0.654 207 V HN 0.335 nan 8.190 nan 0.000 0.451 208 F N 1.606 121.428 119.950 -0.214 0.000 2.091 208 F HA -0.207 4.335 4.527 0.025 0.000 0.299 208 F C 2.574 178.111 175.800 -0.438 0.000 1.103 208 F CA 1.711 59.273 58.000 -0.730 0.000 1.228 208 F CB -0.259 38.219 39.000 -0.869 0.000 0.984 208 F HN 0.021 nan 8.300 nan 0.000 0.477 209 R N 0.744 121.116 120.500 -0.212 0.000 2.159 209 R HA -0.153 4.201 4.340 0.024 0.000 0.237 209 R C 1.954 178.116 176.300 -0.230 0.000 1.131 209 R CA 1.596 57.561 56.100 -0.224 0.000 0.982 209 R CB -1.129 29.118 30.300 -0.089 0.000 0.868 209 R HN 0.497 nan 8.270 nan 0.000 0.453 210 E N -0.710 119.380 120.200 -0.185 0.000 2.299 210 E HA -0.014 4.351 4.350 0.024 0.000 0.193 210 E C 0.891 177.387 176.600 -0.174 0.000 0.998 210 E CA 1.125 57.440 56.400 -0.141 0.000 0.851 210 E CB 0.341 29.992 29.700 -0.082 0.000 0.795 210 E HN 0.283 nan 8.360 nan 0.000 0.492 211 T N -0.767 113.629 114.554 -0.265 0.000 3.019 211 T HA 0.113 4.477 4.350 0.024 0.000 0.247 211 T C 0.583 175.072 174.700 -0.352 0.000 0.992 211 T CA 0.013 61.969 62.100 -0.240 0.000 1.036 211 T CB 0.907 69.698 68.868 -0.128 0.000 1.063 211 T HN -0.154 nan 8.240 nan 0.000 0.476 212 V N 3.095 122.615 119.914 -0.658 0.000 2.320 212 V HA 0.296 4.431 4.120 0.024 0.000 0.257 212 V C 0.720 176.396 176.094 -0.696 0.000 0.996 212 V CA -0.710 61.164 62.300 -0.710 0.000 0.928 212 V CB 0.710 31.912 31.823 -1.035 0.000 1.169 212 V HN 0.305 nan 8.190 nan 0.000 0.475 213 K N 1.428 121.593 120.400 -0.393 0.000 2.360 213 K HA -0.141 4.194 4.320 0.024 0.000 0.201 213 K C 1.118 177.603 176.600 -0.192 0.000 1.046 213 K CA 1.565 57.688 56.287 -0.273 0.000 0.940 213 K CB 0.114 32.512 32.500 -0.171 0.000 0.748 213 K HN 0.778 nan 8.250 nan 0.000 0.465 214 D N -0.721 119.579 120.400 -0.168 0.000 2.395 214 D HA 0.058 4.713 4.640 0.024 0.000 0.213 214 D C 0.663 176.957 176.300 -0.010 0.000 1.110 214 D CA -0.217 53.742 54.000 -0.068 0.000 0.835 214 D CB 0.160 40.942 40.800 -0.030 0.000 0.965 214 D HN 0.051 nan 8.370 nan 0.000 0.505 215 G N -0.328 108.456 108.800 -0.026 0.000 2.705 215 G HA2 0.591 4.566 3.960 0.024 0.000 0.299 215 G HA3 0.591 4.566 3.960 0.024 0.000 0.299 215 G C -0.721 174.421 174.900 0.403 0.000 1.315 215 G CA -0.857 44.380 45.100 0.229 0.000 1.045 215 G HN -0.001 nan 8.290 nan 0.000 0.517 216 K N -0.769 119.893 120.400 0.435 0.000 2.318 216 K HA 0.633 4.968 4.320 0.024 0.000 0.249 216 K C -1.331 175.363 176.600 0.156 0.000 0.942 216 K CA -0.560 55.932 56.287 0.342 0.000 0.808 216 K CB 2.827 35.501 32.500 0.291 0.000 1.189 216 K HN 0.367 nan 8.250 nan 0.000 0.428 217 I N 0.624 121.145 120.570 -0.081 0.000 2.686 217 I HA 0.628 4.812 4.170 0.024 0.000 0.295 217 I C -0.680 175.099 176.117 -0.564 0.000 1.114 217 I CA -0.206 60.842 61.300 -0.420 0.000 1.038 217 I CB 1.986 39.342 38.000 -1.075 0.000 1.238 217 I HN 0.783 nan 8.210 nan 0.000 0.420 218 G N 6.100 114.340 108.800 -0.935 0.000 2.846 218 G HA2 0.663 4.638 3.960 0.024 0.000 0.299 218 G HA3 0.663 4.638 3.960 0.024 0.000 0.299 218 G C -1.964 172.560 174.900 -0.627 0.000 1.242 218 G CA -0.564 43.802 45.100 -1.224 0.000 0.800 218 G HN 0.726 nan 8.290 nan 0.000 0.538 219 I N -0.906 119.302 120.570 -0.604 0.000 2.842 219 I HA 0.615 4.800 4.170 0.024 0.000 0.297 219 I C -1.581 174.079 176.117 -0.762 0.000 1.380 219 I CA -0.876 60.076 61.300 -0.580 0.000 1.018 219 I CB 2.235 39.818 38.000 -0.694 0.000 1.311 219 I HN 0.390 nan 8.210 nan 0.000 0.439 220 V N 6.760 126.196 119.914 -0.796 0.000 2.495 220 V HA 0.549 4.684 4.120 0.024 0.000 0.298 220 V C -0.989 174.610 176.094 -0.825 0.000 1.031 220 V CA -0.314 61.607 62.300 -0.632 0.000 0.871 220 V CB 1.581 33.224 31.823 -0.300 0.000 0.988 220 V HN 0.455 nan 8.190 nan 0.000 0.432 221 F N 3.833 123.775 119.950 -0.014 0.000 2.532 221 F HA 0.502 5.043 4.527 0.023 0.000 0.321 221 F C 0.560 176.399 175.800 0.066 0.000 1.089 221 F CA -1.231 56.772 58.000 0.004 0.000 0.926 221 F CB 1.361 40.419 39.000 0.096 0.000 1.168 221 F HN 0.557 nan 8.300 nan 0.000 0.459 222 N N 2.498 121.334 118.700 0.228 0.000 2.482 222 N HA 0.249 5.004 4.740 0.024 0.000 0.260 222 N C -1.143 174.460 175.510 0.154 0.000 1.236 222 N CA -0.213 52.933 53.050 0.160 0.000 0.938 222 N CB 0.931 39.471 38.487 0.088 0.000 1.128 222 N HN 0.644 nan 8.380 nan 0.000 0.448 223 N N -0.889 117.906 118.700 0.158 0.000 2.367 223 N HA 0.398 5.152 4.740 0.024 0.000 0.278 223 N C -0.981 174.610 175.510 0.136 0.000 1.117 223 N CA -0.663 52.509 53.050 0.204 0.000 0.867 223 N CB 2.309 41.041 38.487 0.409 0.000 1.649 223 N HN 0.760 nan 8.380 nan 0.000 0.479 224 G N -0.097 108.689 108.800 -0.024 0.000 2.498 224 G HA2 0.427 4.402 3.960 0.024 0.000 0.312 224 G HA3 0.427 4.402 3.960 0.024 0.000 0.312 224 G C -1.793 172.927 174.900 -0.301 0.000 1.230 224 G CA -0.257 44.660 45.100 -0.306 0.000 0.968 224 G HN 0.424 nan 8.290 nan 0.000 0.481 225 Y N 1.573 121.699 120.300 -0.290 0.000 2.504 225 Y HA 0.596 5.159 4.550 0.023 0.000 0.339 225 Y C -1.110 174.528 175.900 -0.438 0.000 0.974 225 Y CA -2.264 55.652 58.100 -0.307 0.000 1.232 225 Y CB 0.009 38.444 38.460 -0.042 0.000 1.108 225 Y HN 0.234 nan 8.280 nan 0.000 0.509 226 F N 4.230 124.009 119.950 -0.285 0.000 2.405 226 F HA 0.411 4.951 4.527 0.022 0.000 0.355 226 F C 0.318 175.800 175.800 -0.531 0.000 1.121 226 F CA -0.616 57.235 58.000 -0.248 0.000 1.112 226 F CB 0.836 39.808 39.000 -0.047 0.000 1.126 226 F HN 0.375 nan 8.300 nan 0.000 0.481 227 E N 4.695 124.729 120.200 -0.276 0.000 2.221 227 E HA 0.404 4.768 4.350 0.024 0.000 0.268 227 E C -2.561 173.997 176.600 -0.070 0.000 0.933 227 E CA -2.287 53.933 56.400 -0.300 0.000 0.809 227 E CB 1.954 31.431 29.700 -0.370 0.000 1.190 227 E HN 0.205 nan 8.360 nan 0.000 0.406 228 P HA 0.114 nan 4.420 nan 0.000 0.286 228 P C -0.366 176.945 177.300 0.019 0.000 1.261 228 P CA -0.151 62.955 63.100 0.009 0.000 0.821 228 P CB 1.353 33.061 31.700 0.013 0.000 1.013 229 A N 2.075 124.920 122.820 0.041 0.000 2.119 229 A HA 0.125 4.460 4.320 0.024 0.000 0.217 229 A C 1.032 178.637 177.584 0.036 0.000 1.153 229 A CA 1.778 53.842 52.037 0.045 0.000 0.692 229 A CB -0.700 18.335 19.000 0.058 0.000 0.799 229 A HN 0.794 nan 8.150 nan 0.000 0.458 230 S N -2.372 113.347 115.700 0.031 0.000 2.928 230 S HA 0.424 4.909 4.470 0.024 0.000 0.297 230 S C -1.098 173.516 174.600 0.024 0.000 1.251 230 S CA -0.351 57.865 58.200 0.027 0.000 1.189 230 S CB 0.323 63.541 63.200 0.030 0.000 1.392 230 S HN 0.274 nan 8.310 nan 0.000 0.485 236 I N -1.575 119.020 120.570 0.041 0.000 2.928 236 I HA 0.147 4.331 4.170 0.024 0.000 0.266 236 I C 2.079 178.233 176.117 0.061 0.000 1.234 236 I CA 0.490 61.818 61.300 0.045 0.000 1.483 236 I CB 0.075 38.099 38.000 0.039 0.000 1.097 236 I HN -0.009 nan 8.210 nan 0.000 0.455 237 R N 1.438 121.973 120.500 0.058 0.000 2.115 237 R HA 0.004 4.359 4.340 0.024 0.000 0.226 237 R C 2.284 178.650 176.300 0.109 0.000 1.100 237 R CA 1.198 57.343 56.100 0.076 0.000 0.980 237 R CB -0.235 30.092 30.300 0.045 0.000 0.875 237 R HN 0.531 nan 8.270 nan 0.000 0.445 238 A N 0.211 123.092 122.820 0.102 0.000 1.969 238 A HA -0.072 4.262 4.320 0.024 0.000 0.218 238 A C 2.155 179.779 177.584 0.067 0.000 1.169 238 A CA 1.251 53.347 52.037 0.099 0.000 0.635 238 A CB -0.344 18.704 19.000 0.080 0.000 0.810 238 A HN 0.212 nan 8.150 nan 0.000 0.445 239 V N -0.027 119.920 119.914 0.056 0.000 2.358 239 V HA -0.252 3.882 4.120 0.024 0.000 0.246 239 V C 2.629 178.776 176.094 0.088 0.000 1.047 239 V CA 2.165 64.492 62.300 0.045 0.000 1.035 239 V CB -0.758 31.097 31.823 0.053 0.000 0.658 239 V HN 0.541 nan 8.190 nan 0.000 0.452 240 R N -0.808 119.769 120.500 0.128 0.000 2.083 240 R HA -0.212 4.142 4.340 0.024 0.000 0.237 240 R C 2.245 178.649 176.300 0.175 0.000 1.137 240 R CA 2.187 58.391 56.100 0.174 0.000 0.951 240 R CB -0.603 29.790 30.300 0.154 0.000 0.851 240 R HN 0.546 nan 8.270 nan 0.000 0.434 241 F N 1.161 121.117 119.950 0.010 0.000 2.134 241 F HA -0.188 4.353 4.527 0.023 0.000 0.299 241 F C 2.155 177.920 175.800 -0.059 0.000 1.097 241 F CA 1.409 59.392 58.000 -0.028 0.000 1.264 241 F CB -0.048 38.895 39.000 -0.094 0.000 1.001 241 F HN -0.116 nan 8.300 nan 0.000 0.479 242 M N -0.304 119.105 119.600 -0.319 0.000 2.117 242 M HA -0.198 4.297 4.480 0.024 0.000 0.262 242 M C 2.288 178.291 176.300 -0.495 0.000 1.065 242 M CA 1.879 56.746 55.300 -0.722 0.000 1.114 242 M CB -1.875 29.907 32.600 -1.362 0.000 1.361 242 M HN 0.351 nan 8.290 nan 0.000 0.408 243 H N 0.736 119.688 119.070 -0.196 0.000 2.290 243 H HA -0.137 4.433 4.556 0.024 0.000 0.298 243 H C 1.977 177.247 175.328 -0.097 0.000 1.087 243 H CA 2.277 58.363 56.048 0.063 0.000 1.291 243 H CB -0.094 29.805 29.762 0.227 0.000 1.369 243 H HN 0.452 nan 8.280 nan 0.000 0.492 244 Q N -1.576 118.107 119.800 -0.195 0.000 2.167 244 Q HA -0.103 4.251 4.340 0.024 0.000 0.202 244 Q C 1.772 177.643 176.000 -0.214 0.000 0.970 244 Q CA 1.269 56.941 55.803 -0.218 0.000 0.855 244 Q CB -0.038 28.683 28.738 -0.028 0.000 0.911 244 Q HN 0.463 nan 8.270 nan 0.000 0.438 245 F N 0.850 120.485 119.950 -0.524 0.000 2.274 245 F HA 0.056 4.597 4.527 0.024 0.000 0.288 245 F C 1.769 177.351 175.800 -0.363 0.000 1.069 245 F CA 1.241 58.966 58.000 -0.458 0.000 1.343 245 F CB -0.143 38.312 39.000 -0.909 0.000 1.089 245 F HN -0.074 nan 8.300 nan 0.000 0.517 246 N N -0.443 117.816 118.700 -0.735 0.000 2.392 246 N HA -0.009 4.745 4.740 0.024 0.000 0.177 246 N C 0.001 175.116 175.510 -0.658 0.000 1.066 246 N CA 0.198 52.557 53.050 -1.152 0.000 0.895 246 N CB 0.000 37.986 38.487 -0.835 0.000 0.988 246 N HN 0.098 nan 8.380 nan 0.000 0.457 247 N N -0.678 117.793 118.700 -0.381 0.000 2.604 247 N HA 0.071 4.826 4.740 0.024 0.000 0.297 247 N C 0.591 175.867 175.510 -0.391 0.000 1.266 247 N CA -0.336 52.539 53.050 -0.291 0.000 0.961 247 N CB -0.172 38.168 38.487 -0.246 0.000 1.166 247 N HN 0.142 nan 8.380 nan 0.000 0.601 248 Y N -0.931 119.274 120.300 -0.159 0.000 2.283 248 Y HA -0.016 4.548 4.550 0.023 0.000 0.285 248 Y C -1.231 174.394 175.900 -0.459 0.000 1.176 248 Y CA 0.947 58.753 58.100 -0.490 0.000 1.229 248 Y CB -2.257 36.021 38.460 -0.304 0.000 0.975 248 Y HN 0.439 nan 8.280 nan 0.000 0.537 249 P HA -0.195 nan 4.420 nan 0.000 0.218 249 P C 1.881 179.072 177.300 -0.182 0.000 1.148 249 P CA 1.383 64.371 63.100 -0.187 0.000 0.822 249 P CB -0.109 31.470 31.700 -0.201 0.000 0.784 250 L N -1.730 119.347 121.223 -0.243 0.000 2.081 250 L HA -0.177 4.177 4.340 0.024 0.000 0.212 250 L C 1.804 178.382 176.870 -0.487 0.000 1.080 250 L CA 2.082 56.748 54.840 -0.290 0.000 0.754 250 L CB -1.088 40.732 42.059 -0.397 0.000 0.893 250 L HN -0.101 nan 8.230 nan 0.000 0.433 251 F N -2.246 117.577 119.950 -0.212 0.000 2.500 251 F HA 0.132 4.673 4.527 0.023 0.000 0.285 251 F C 2.052 177.681 175.800 -0.286 0.000 1.088 251 F CA 0.269 58.142 58.000 -0.213 0.000 1.432 251 F CB -0.275 38.598 39.000 -0.211 0.000 1.131 251 F HN -0.138 nan 8.300 nan 0.000 0.582 252 L N -0.297 120.753 121.223 -0.288 0.000 2.240 252 L HA -0.098 4.257 4.340 0.024 0.000 0.211 252 L C 1.922 178.515 176.870 -0.460 0.000 1.106 252 L CA 0.858 55.457 54.840 -0.401 0.000 0.793 252 L CB -0.596 41.085 42.059 -0.630 0.000 0.927 252 L HN 0.165 nan 8.230 nan 0.000 0.446 253 N N 0.162 118.687 118.700 -0.292 0.000 2.069 253 N HA -0.142 4.612 4.740 0.024 0.000 0.191 253 N C -0.929 174.563 175.510 -0.029 0.000 1.031 253 N CA 1.568 54.627 53.050 0.015 0.000 0.852 253 N CB -0.583 37.990 38.487 0.143 0.000 1.018 253 N HN 0.073 nan 8.380 nan 0.000 0.423 254 P HA -0.101 nan 4.420 nan 0.000 0.215 254 P C 1.154 178.393 177.300 -0.102 0.000 1.157 254 P CA 1.148 64.136 63.100 -0.185 0.000 0.868 254 P CB 0.068 31.569 31.700 -0.331 0.000 0.788 255 I N -2.836 117.660 120.570 -0.123 0.000 2.179 255 I HA -0.262 3.923 4.170 0.024 0.000 0.242 255 I C 2.045 178.026 176.117 -0.227 0.000 1.088 255 I CA 1.685 62.873 61.300 -0.187 0.000 1.357 255 I CB -0.502 37.337 38.000 -0.269 0.000 1.051 255 I HN -0.055 nan 8.210 nan 0.000 0.409 256 Y N -0.157 120.126 120.300 -0.028 0.000 2.476 256 Y HA 0.118 4.682 4.550 0.023 0.000 0.283 256 Y C 2.200 178.154 175.900 0.091 0.000 1.109 256 Y CA 0.598 58.732 58.100 0.056 0.000 1.246 256 Y CB 0.154 38.696 38.460 0.137 0.000 1.068 256 Y HN -0.051 nan 8.280 nan 0.000 0.552 257 R N -1.406 119.227 120.500 0.221 0.000 2.487 257 R HA 0.277 4.632 4.340 0.024 0.000 0.272 257 R C 1.042 177.396 176.300 0.091 0.000 0.928 257 R CA 0.592 56.795 56.100 0.172 0.000 1.077 257 R CB 0.900 31.330 30.300 0.217 0.000 1.265 257 R HN 0.254 nan 8.270 nan 0.000 0.537 258 G N 1.959 110.785 108.800 0.043 0.000 2.147 258 G HA2 -0.251 3.723 3.960 0.024 0.000 0.244 258 G HA3 -0.251 3.723 3.960 0.024 0.000 0.244 258 G C -0.458 174.450 174.900 0.013 0.000 1.005 258 G CA 0.621 45.729 45.100 0.013 0.000 0.713 258 G HN 0.374 nan 8.290 nan 0.000 0.515 259 D N -2.003 118.396 120.400 -0.002 0.000 2.648 259 D HA 0.478 5.133 4.640 0.024 0.000 0.244 259 D C -0.161 176.099 176.300 -0.067 0.000 1.244 259 D CA -0.670 53.345 54.000 0.026 0.000 0.772 259 D CB 0.554 41.433 40.800 0.131 0.000 1.379 259 D HN -0.038 nan 8.370 nan 0.000 0.428 260 Y N 0.595 120.963 120.300 0.113 0.000 2.511 260 Y HA 0.251 4.816 4.550 0.024 0.000 0.347 260 Y C -1.393 174.538 175.900 0.052 0.000 1.257 260 Y CA -0.807 57.306 58.100 0.022 0.000 1.469 260 Y CB -0.195 38.224 38.460 -0.069 0.000 1.353 260 Y HN 0.115 nan 8.280 nan 0.000 0.617 261 P HA -0.045 nan 4.420 nan 0.000 0.269 261 P C 0.659 178.052 177.300 0.155 0.000 1.215 261 P CA 0.026 63.225 63.100 0.165 0.000 0.780 261 P CB 0.616 32.394 31.700 0.129 0.000 0.898 262 E N 1.411 121.691 120.200 0.134 0.000 2.049 262 E HA -0.226 4.139 4.350 0.024 0.000 0.198 262 E C 1.301 177.971 176.600 0.117 0.000 1.007 262 E CA 1.592 58.059 56.400 0.113 0.000 0.809 262 E CB -0.311 29.447 29.700 0.097 0.000 0.749 262 E HN 0.279 nan 8.360 nan 0.000 0.450 263 L N 0.172 121.488 121.223 0.155 0.000 2.291 263 L HA -0.106 4.248 4.340 0.024 0.000 0.214 263 L C 2.281 179.332 176.870 0.302 0.000 1.120 263 L CA 0.378 55.351 54.840 0.222 0.000 0.799 263 L CB -0.047 42.194 42.059 0.304 0.000 0.925 263 L HN 0.061 nan 8.230 nan 0.000 0.446 264 V N -0.505 119.545 119.914 0.226 0.000 2.307 264 V HA -0.261 3.873 4.120 0.024 0.000 0.245 264 V C 2.318 178.435 176.094 0.038 0.000 1.045 264 V CA 1.592 64.014 62.300 0.202 0.000 1.024 264 V CB -0.356 31.565 31.823 0.163 0.000 0.651 264 V HN 0.332 nan 8.190 nan 0.000 0.449 265 L N -0.072 121.153 121.223 0.003 0.000 2.046 265 L HA -0.209 4.145 4.340 0.024 0.000 0.208 265 L C 2.650 179.454 176.870 -0.111 0.000 1.077 265 L CA 1.965 56.751 54.840 -0.091 0.000 0.747 265 L CB -0.630 41.431 42.059 0.004 0.000 0.896 265 L HN 0.450 nan 8.230 nan 0.000 0.432 266 E N 0.272 120.459 120.200 -0.023 0.000 2.058 266 E HA -0.289 4.076 4.350 0.024 0.000 0.194 266 E C 2.170 178.718 176.600 -0.087 0.000 0.997 266 E CA 1.695 58.068 56.400 -0.044 0.000 0.801 266 E CB -0.117 29.586 29.700 0.005 0.000 0.746 266 E HN 0.419 nan 8.360 nan 0.000 0.450 267 F N 0.435 120.261 119.950 -0.207 0.000 2.163 267 F HA 0.087 4.628 4.527 0.023 0.000 0.297 267 F C 1.707 177.260 175.800 -0.411 0.000 1.094 267 F CA 1.626 59.456 58.000 -0.284 0.000 1.290 267 F CB -0.040 38.811 39.000 -0.248 0.000 1.017 267 F HN 0.044 nan 8.300 nan 0.000 0.483 268 A N -0.676 121.695 122.820 -0.748 0.000 2.545 268 A HA 0.287 4.622 4.320 0.024 0.000 0.263 268 A C 1.706 178.660 177.584 -1.050 0.000 1.202 268 A CA 0.057 51.357 52.037 -1.228 0.000 0.959 268 A CB -0.420 17.569 19.000 -1.685 0.000 1.124 268 A HN 0.256 nan 8.150 nan 0.000 0.543 269 R N 1.426 121.498 120.500 -0.715 0.000 2.103 269 R HA -0.203 4.151 4.340 0.024 0.000 0.242 269 R C 1.652 177.627 176.300 -0.541 0.000 1.142 269 R CA 2.368 58.159 56.100 -0.515 0.000 0.960 269 R CB -0.413 29.704 30.300 -0.305 0.000 0.858 269 R HN 0.405 nan 8.270 nan 0.000 0.439 270 E N -0.734 119.030 120.200 -0.726 0.000 2.267 270 E HA -0.179 4.186 4.350 0.024 0.000 0.197 270 E C 1.002 177.263 176.600 -0.565 0.000 0.998 270 E CA 1.329 57.356 56.400 -0.621 0.000 0.830 270 E CB -0.232 29.016 29.700 -0.753 0.000 0.751 270 E HN 0.591 nan 8.360 nan 0.000 0.491 271 Y N -0.706 119.219 120.300 -0.625 0.000 2.500 271 Y HA 0.304 4.869 4.550 0.026 0.000 0.270 271 Y C 0.728 176.423 175.900 -0.342 0.000 1.134 271 Y CA -0.288 57.388 58.100 -0.707 0.000 1.293 271 Y CB -0.121 37.814 38.460 -0.875 0.000 1.063 271 Y HN -0.085 nan 8.280 nan 0.000 0.534 272 L N 1.830 122.891 121.223 -0.271 0.000 2.439 272 L HA 0.283 4.637 4.340 0.024 0.000 0.261 272 L C -2.035 174.790 176.870 -0.076 0.000 1.153 272 L CA -2.041 52.663 54.840 -0.227 0.000 0.808 272 L CB 0.409 42.164 42.059 -0.505 0.000 1.126 272 L HN -0.146 nan 8.230 nan 0.000 0.460 273 P HA -0.049 nan 4.420 nan 0.000 0.266 273 P C 0.253 177.598 177.300 0.075 0.000 1.193 273 P CA 0.088 63.202 63.100 0.023 0.000 0.770 273 P CB 0.552 32.253 31.700 0.002 0.000 0.836 274 E N 2.203 122.436 120.200 0.056 0.000 2.085 274 E HA -0.242 4.123 4.350 0.024 0.000 0.194 274 E C 0.687 177.306 176.600 0.032 0.000 0.994 274 E CA 1.393 57.821 56.400 0.046 0.000 0.801 274 E CB -0.110 29.602 29.700 0.020 0.000 0.743 274 E HN 0.478 nan 8.360 nan 0.000 0.453 275 N N 0.050 118.757 118.700 0.012 0.000 2.453 275 N HA -0.058 4.697 4.740 0.024 0.000 0.270 275 N C 0.656 176.126 175.510 -0.067 0.000 1.195 275 N CA -0.164 52.857 53.050 -0.048 0.000 0.902 275 N CB -0.638 37.835 38.487 -0.024 0.000 1.186 275 N HN 0.341 nan 8.380 nan 0.000 0.510 276 Y N 0.412 120.671 120.300 -0.068 0.000 2.315 276 Y HA 0.045 4.610 4.550 0.025 0.000 0.288 276 Y C 1.499 177.438 175.900 0.066 0.000 1.154 276 Y CA 0.897 58.916 58.100 -0.135 0.000 1.229 276 Y CB -0.218 38.026 38.460 -0.360 0.000 0.980 276 Y HN -0.037 nan 8.280 nan 0.000 0.540 277 K N 0.369 120.295 120.400 -0.791 0.000 2.280 277 K HA -0.146 4.188 4.320 0.024 0.000 0.202 277 K C 1.180 177.698 176.600 -0.136 0.000 1.047 277 K CA 1.276 57.280 56.287 -0.471 0.000 0.942 277 K CB -0.220 31.973 32.500 -0.511 0.000 0.739 277 K HN 0.374 nan 8.250 nan 0.000 0.457 278 D N 1.228 121.576 120.400 -0.087 0.000 2.265 278 D HA -0.145 4.509 4.640 0.024 0.000 0.208 278 D C 1.037 177.358 176.300 0.035 0.000 0.977 278 D CA 1.144 55.134 54.000 -0.017 0.000 0.871 278 D CB -0.044 40.754 40.800 -0.002 0.000 0.925 278 D HN 0.205 nan 8.370 nan 0.000 0.485 279 D N -0.836 119.626 120.400 0.103 0.000 2.367 279 D HA 0.034 4.688 4.640 0.024 0.000 0.207 279 D C 1.985 178.326 176.300 0.068 0.000 1.034 279 D CA -0.023 54.043 54.000 0.110 0.000 0.861 279 D CB 0.187 41.106 40.800 0.199 0.000 0.943 279 D HN 0.133 nan 8.370 nan 0.000 0.515 280 M N 1.035 120.679 119.600 0.073 0.000 2.159 280 M HA -0.120 4.375 4.480 0.024 0.000 0.263 280 M C 2.374 178.678 176.300 0.007 0.000 1.063 280 M CA 0.960 56.282 55.300 0.036 0.000 1.110 280 M CB -0.942 31.676 32.600 0.031 0.000 1.374 280 M HN 0.012 nan 8.290 nan 0.000 0.411 281 S N 0.119 115.822 115.700 0.005 0.000 2.382 281 S HA -0.174 4.310 4.470 0.024 0.000 0.228 281 S C 1.714 176.311 174.600 -0.005 0.000 1.027 281 S CA 1.491 59.691 58.200 -0.001 0.000 0.991 281 S CB -0.472 62.727 63.200 -0.001 0.000 0.823 281 S HN 0.541 nan 8.310 nan 0.000 0.469 282 E N 0.892 121.090 120.200 -0.004 0.000 2.152 282 E HA 0.095 4.459 4.350 0.024 0.000 0.192 282 E C 1.925 178.515 176.600 -0.017 0.000 0.983 282 E CA 1.101 57.494 56.400 -0.011 0.000 0.818 282 E CB -0.298 29.397 29.700 -0.008 0.000 0.758 282 E HN 0.597 nan 8.360 nan 0.000 0.467 283 I N 1.287 121.848 120.570 -0.014 0.000 2.614 283 I HA -0.248 3.937 4.170 0.024 0.000 0.258 283 I C 1.787 177.896 176.117 -0.012 0.000 1.189 283 I CA 0.989 62.284 61.300 -0.008 0.000 1.462 283 I CB -0.111 37.873 38.000 -0.026 0.000 1.092 283 I HN 0.106 nan 8.210 nan 0.000 0.442 284 Q N 0.685 120.468 119.800 -0.029 0.000 2.466 284 Q HA -0.078 4.276 4.340 0.024 0.000 0.210 284 Q C 0.418 176.383 176.000 -0.059 0.000 0.961 284 Q CA -0.012 55.761 55.803 -0.050 0.000 0.953 284 Q CB -0.195 28.526 28.738 -0.027 0.000 1.011 284 Q HN 0.317 nan 8.270 nan 0.000 0.516 285 E N 2.738 122.909 120.200 -0.048 0.000 2.708 285 E HA -0.141 4.223 4.350 0.024 0.000 0.260 285 E C -0.326 176.231 176.600 -0.071 0.000 0.937 285 E CA 0.488 56.853 56.400 -0.058 0.000 0.953 285 E CB 0.382 30.033 29.700 -0.083 0.000 0.915 285 E HN -0.049 nan 8.360 nan 0.000 0.487 286 K N 5.314 125.683 120.400 -0.052 0.000 2.412 286 K HA 0.134 4.468 4.320 0.024 0.000 0.281 286 K C 0.042 176.615 176.600 -0.045 0.000 1.027 286 K CA -0.274 55.985 56.287 -0.047 0.000 0.989 286 K CB 0.122 32.622 32.500 -0.000 0.000 0.935 286 K HN 0.613 nan 8.250 nan 0.000 0.475 287 I N 0.407 120.942 120.570 -0.058 0.000 2.822 287 I HA 0.296 4.480 4.170 0.024 0.000 0.312 287 I C 0.015 176.145 176.117 0.022 0.000 1.011 287 I CA -0.810 60.461 61.300 -0.048 0.000 1.105 287 I CB 1.668 39.625 38.000 -0.072 0.000 1.291 287 I HN 0.501 nan 8.210 nan 0.000 0.474 288 D N 2.169 122.579 120.400 0.017 0.000 2.338 288 D HA 0.174 4.828 4.640 0.024 0.000 0.208 288 D C -0.140 176.357 176.300 0.329 0.000 0.997 288 D CA 1.270 55.376 54.000 0.177 0.000 0.880 288 D CB 0.464 41.413 40.800 0.247 0.000 0.980 288 D HN 0.556 nan 8.370 nan 0.000 0.509 289 F N -1.463 118.580 119.950 0.156 0.000 2.713 289 F HA 0.570 5.110 4.527 0.023 0.000 0.311 289 F C -1.505 174.409 175.800 0.190 0.000 1.141 289 F CA -1.385 56.743 58.000 0.213 0.000 0.939 289 F CB 1.136 40.340 39.000 0.339 0.000 1.325 289 F HN -0.406 nan 8.300 nan 0.000 0.453 290 V N 1.599 121.745 119.914 0.387 0.000 2.459 290 V HA 0.766 4.901 4.120 0.024 0.000 0.295 290 V C 0.213 176.554 176.094 0.411 0.000 1.029 290 V CA -0.441 62.019 62.300 0.266 0.000 0.874 290 V CB 1.478 33.461 31.823 0.267 0.000 0.985 290 V HN 1.144 nan 8.190 nan 0.000 0.438 291 G N 4.980 113.931 108.800 0.252 0.000 2.335 291 G HA2 0.660 4.635 3.960 0.024 0.000 0.316 291 G HA3 0.660 4.635 3.960 0.024 0.000 0.316 291 G C -0.942 174.063 174.900 0.174 0.000 1.129 291 G CA -0.462 44.791 45.100 0.255 0.000 0.899 291 G HN 0.585 nan 8.290 nan 0.000 0.448 292 L N 2.688 124.051 121.223 0.232 0.000 2.313 292 L HA 0.387 4.741 4.340 0.024 0.000 0.283 292 L C -0.594 176.404 176.870 0.213 0.000 1.013 292 L CA -1.194 53.805 54.840 0.264 0.000 0.816 292 L CB 1.779 44.012 42.059 0.289 0.000 1.236 292 L HN 0.362 nan 8.230 nan 0.000 0.419 293 N N 2.145 120.961 118.700 0.194 0.000 2.487 293 N HA 0.478 5.232 4.740 0.024 0.000 0.292 293 N C -1.312 174.329 175.510 0.218 0.000 1.108 293 N CA -0.261 52.873 53.050 0.141 0.000 0.956 293 N CB 1.715 40.274 38.487 0.120 0.000 1.176 293 N HN 0.445 nan 8.380 nan 0.000 0.484 294 Y N 0.906 121.168 120.300 -0.064 0.000 2.390 294 Y HA 0.299 4.866 4.550 0.029 0.000 0.324 294 Y C -1.164 174.605 175.900 -0.219 0.000 1.151 294 Y CA -0.537 57.563 58.100 -0.001 0.000 1.053 294 Y CB 0.604 39.136 38.460 0.119 0.000 1.277 294 Y HN 0.586 nan 8.280 nan 0.000 0.432 295 Y N 1.781 121.618 120.300 -0.772 0.000 2.652 295 Y HA 0.439 5.010 4.550 0.036 0.000 0.274 295 Y C 0.752 176.360 175.900 -0.487 0.000 1.148 295 Y CA 0.360 58.241 58.100 -0.364 0.000 1.219 295 Y CB 1.169 39.548 38.460 -0.135 0.000 1.337 295 Y HN 0.474 nan 8.280 nan 0.000 0.490 296 S N -0.820 114.446 115.700 -0.723 0.000 2.579 296 S HA 0.732 5.216 4.470 0.024 0.000 0.272 296 S C -0.583 173.807 174.600 -0.350 0.000 1.141 296 S CA -0.405 57.566 58.200 -0.381 0.000 0.843 296 S CB 1.399 64.329 63.200 -0.449 0.000 1.122 296 S HN 0.320 nan 8.310 nan 0.000 0.468 297 G N 1.518 110.167 108.800 -0.251 0.000 2.454 297 G HA2 0.688 4.662 3.960 0.024 0.000 0.329 297 G HA3 0.688 4.662 3.960 0.024 0.000 0.329 297 G C -1.616 172.910 174.900 -0.623 0.000 1.177 297 G CA -0.380 44.576 45.100 -0.241 0.000 0.951 297 G HN 0.702 nan 8.290 nan 0.000 0.485 298 H N 0.547 119.536 119.070 -0.134 0.000 2.759 298 H HA 0.264 4.833 4.556 0.021 0.000 0.354 298 H C -0.952 174.458 175.328 0.137 0.000 1.074 298 H CA -0.517 55.536 56.048 0.008 0.000 1.226 298 H CB 2.517 32.333 29.762 0.090 0.000 1.648 298 H HN 0.353 nan 8.280 nan 0.000 0.529 299 L N 3.779 125.151 121.223 0.248 0.000 2.319 299 L HA 0.322 4.676 4.340 0.024 0.000 0.280 299 L C -0.800 176.248 176.870 0.297 0.000 1.099 299 L CA -0.521 54.435 54.840 0.194 0.000 0.828 299 L CB 0.302 42.438 42.059 0.129 0.000 1.150 299 L HN 0.264 nan 8.230 nan 0.000 0.442 300 V N 5.281 125.324 119.914 0.215 0.000 2.680 300 V HA 0.515 4.649 4.120 0.024 0.000 0.309 300 V C -0.540 175.599 176.094 0.075 0.000 1.052 300 V CA -0.726 61.667 62.300 0.154 0.000 0.908 300 V CB 2.112 34.011 31.823 0.128 0.000 1.001 300 V HN 0.821 nan 8.190 nan 0.000 0.431 301 K N 3.146 123.566 120.400 0.033 0.000 2.435 301 K HA 0.646 4.980 4.320 0.024 0.000 0.251 301 K C -0.824 175.792 176.600 0.028 0.000 0.954 301 K CA -0.744 55.573 56.287 0.050 0.000 0.820 301 K CB 2.217 34.749 32.500 0.054 0.000 1.292 301 K HN 0.393 nan 8.250 nan 0.000 0.436 302 F N 2.268 122.186 119.950 -0.054 0.000 2.595 302 F HA 0.131 4.673 4.527 0.026 0.000 0.359 302 F C 0.046 175.805 175.800 -0.069 0.000 1.147 302 F CA 1.108 59.063 58.000 -0.075 0.000 1.341 302 F CB 0.687 39.649 39.000 -0.063 0.000 1.104 302 F HN 0.795 nan 8.300 nan 0.000 0.603 307 P HA -0.108 nan 4.420 nan 0.000 0.217 307 P C 0.934 178.227 177.300 -0.011 0.000 1.148 307 P CA 2.027 65.117 63.100 -0.018 0.000 0.828 307 P CB 0.254 31.970 31.700 0.028 0.000 0.783 308 A N -2.049 120.679 122.820 -0.153 0.000 2.564 308 A HA 0.546 4.880 4.320 0.024 0.000 0.279 308 A C 1.087 178.367 177.584 -0.508 0.000 1.232 308 A CA 0.674 52.471 52.037 -0.400 0.000 0.950 308 A CB -0.239 18.441 19.000 -0.534 0.000 1.138 308 A HN 0.142 nan 8.150 nan 0.000 0.526 309 K N -1.476 118.688 120.400 -0.393 0.000 3.281 309 K HA -0.047 4.287 4.320 0.024 0.000 0.295 309 K C -0.120 176.124 176.600 -0.593 0.000 1.233 309 K CA 1.230 57.187 56.287 -0.549 0.000 0.866 309 K CB -3.046 nan 32.500 nan 0.000 1.265 309 K HN 1.244 nan 8.250 nan 0.000 0.482 310 V N 0.729 120.382 119.914 -0.435 0.000 2.733 310 V HA 0.832 4.966 4.120 0.024 0.000 0.306 310 V C 0.103 175.966 176.094 -0.384 0.000 1.084 310 V CA -0.267 61.811 62.300 -0.370 0.000 0.905 310 V CB 2.104 33.752 31.823 -0.292 0.000 1.010 310 V HN 1.214 nan 8.190 nan 0.000 0.424 311 S N 3.710 119.200 115.700 -0.350 0.000 2.570 311 S HA 0.823 5.307 4.470 0.024 0.000 0.286 311 S C -0.951 173.473 174.600 -0.293 0.000 1.099 311 S CA -0.681 57.321 58.200 -0.331 0.000 0.913 311 S CB 1.661 64.761 63.200 -0.166 0.000 1.085 311 S HN 0.322 nan 8.310 nan 0.000 0.480 312 F N 0.939 120.904 119.950 0.025 0.000 2.389 312 F HA 0.532 5.073 4.527 0.024 0.000 0.337 312 F C 0.133 175.975 175.800 0.070 0.000 1.112 312 F CA -0.764 57.281 58.000 0.075 0.000 1.192 312 F CB 1.275 40.344 39.000 0.115 0.000 1.185 312 F HN 0.320 nan 8.300 nan 0.000 0.552 313 V N 2.259 122.349 119.914 0.293 0.000 2.384 313 V HA 0.182 4.317 4.120 0.024 0.000 0.287 313 V C -0.037 176.162 176.094 0.176 0.000 1.020 313 V CA -1.031 61.377 62.300 0.181 0.000 0.850 313 V CB 1.305 33.205 31.823 0.127 0.000 0.987 313 V HN 0.719 nan 8.190 nan 0.000 0.436 314 E N 4.546 124.831 120.200 0.142 0.000 2.398 314 E HA 0.330 4.694 4.350 0.024 0.000 0.263 314 E C -0.298 176.357 176.600 0.092 0.000 1.046 314 E CA -0.263 56.207 56.400 0.116 0.000 0.908 314 E CB 0.723 30.483 29.700 0.100 0.000 0.963 314 E HN 0.553 nan 8.360 nan 0.000 0.431 315 R N 2.394 122.942 120.500 0.081 0.000 2.807 315 R HA 0.156 4.511 4.340 0.024 0.000 0.276 315 R C -1.156 175.182 176.300 0.064 0.000 0.979 315 R CA -0.873 55.267 56.100 0.067 0.000 0.928 315 R CB 1.226 31.563 30.300 0.062 0.000 1.191 315 R HN 0.470 nan 8.270 nan 0.000 0.471 316 D N 2.692 123.126 120.400 0.058 0.000 2.608 316 D HA 0.188 4.842 4.640 0.024 0.000 0.224 316 D C -0.795 175.541 176.300 0.060 0.000 1.123 316 D CA 0.146 54.180 54.000 0.056 0.000 1.030 316 D CB -0.120 40.709 40.800 0.048 0.000 1.093 316 D HN 0.228 nan 8.370 nan 0.000 0.497 317 L N 2.535 123.799 121.223 0.069 0.000 2.323 317 L HA 0.586 4.941 4.340 0.024 0.000 0.265 317 L C -1.920 175.007 176.870 0.095 0.000 1.012 317 L CA -2.319 52.569 54.840 0.079 0.000 0.820 317 L CB 1.957 44.065 42.059 0.082 0.000 1.334 317 L HN 0.131 nan 8.230 nan 0.000 0.427 318 P HA 0.137 nan 4.420 nan 0.000 0.266 318 P C -1.317 176.084 177.300 0.169 0.000 1.195 318 P CA -0.018 63.165 63.100 0.138 0.000 0.768 318 P CB 0.764 32.558 31.700 0.156 0.000 0.838 319 K N 0.385 120.883 120.400 0.164 0.000 2.400 319 K HA 0.493 4.828 4.320 0.024 0.000 0.246 319 K C 0.534 177.203 176.600 0.114 0.000 0.995 319 K CA -0.724 55.647 56.287 0.140 0.000 0.840 319 K CB 1.670 34.224 32.500 0.090 0.000 1.293 319 K HN 0.459 nan 8.250 nan 0.000 0.445 320 T N -2.188 112.335 114.554 -0.051 0.000 2.810 320 T HA 0.309 4.673 4.350 0.024 0.000 0.277 320 T C 1.261 175.741 174.700 -0.367 0.000 0.973 320 T CA -0.274 61.563 62.100 -0.438 0.000 0.949 320 T CB 1.105 69.537 68.868 -0.727 0.000 1.075 320 T HN 0.549 nan 8.240 nan 0.000 0.537 321 A N 0.182 122.700 122.820 -0.503 0.000 2.125 321 A HA 0.014 4.349 4.320 0.024 0.000 0.219 321 A C 2.186 179.528 177.584 -0.405 0.000 1.156 321 A CA 0.969 52.798 52.037 -0.345 0.000 0.671 321 A CB -0.931 17.882 19.000 -0.311 0.000 0.794 321 A HN 0.755 nan 8.150 nan 0.000 0.459 322 M N -1.647 117.569 119.600 -0.639 0.000 2.562 322 M HA 0.090 4.584 4.480 0.024 0.000 0.257 322 M C 1.587 177.595 176.300 -0.487 0.000 1.099 322 M CA 1.025 55.842 55.300 -0.804 0.000 1.099 322 M CB -1.142 30.322 32.600 -1.893 0.000 1.427 322 M HN 0.794 nan 8.290 nan 0.000 0.489 323 G N -0.271 108.367 108.800 -0.270 0.000 2.143 323 G HA2 -0.191 3.783 3.960 0.024 0.000 0.249 323 G HA3 -0.191 3.783 3.960 0.024 0.000 0.249 323 G C -0.593 174.392 174.900 0.142 0.000 0.981 323 G CA -0.287 44.791 45.100 -0.036 0.000 0.665 323 G HN 0.406 nan 8.290 nan 0.000 0.528 324 W N 1.798 123.072 121.300 -0.044 0.000 2.322 324 W HA 0.580 5.259 4.660 0.033 0.000 0.307 324 W C 0.645 177.148 176.519 -0.027 0.000 1.220 324 W CA -1.643 55.672 57.345 -0.049 0.000 1.210 324 W CB 0.154 29.594 29.460 -0.034 0.000 1.223 324 W HN 0.252 nan 8.180 nan 0.000 0.511 325 E N 2.473 122.757 120.200 0.140 0.000 2.384 325 E HA 0.104 4.468 4.350 0.024 0.000 0.266 325 E C -0.227 176.483 176.600 0.184 0.000 1.012 325 E CA 0.008 56.475 56.400 0.112 0.000 0.901 325 E CB 0.833 30.547 29.700 0.023 0.000 0.967 325 E HN 0.239 nan 8.360 nan 0.000 0.435 326 I N 3.428 124.147 120.570 0.248 0.000 2.301 326 I HA 0.078 4.263 4.170 0.024 0.000 0.292 326 I C -0.602 175.659 176.117 0.240 0.000 1.046 326 I CA -0.339 61.172 61.300 0.350 0.000 1.282 326 I CB 0.719 38.972 38.000 0.422 0.000 1.409 326 I HN 0.213 nan 8.210 nan 0.000 0.484 327 V N 8.714 128.792 119.914 0.274 0.000 2.465 327 V HA 0.182 4.316 4.120 0.024 0.000 0.263 327 V C -1.840 174.353 176.094 0.164 0.000 0.981 327 V CA -0.906 61.523 62.300 0.215 0.000 0.838 327 V CB 1.051 33.039 31.823 0.274 0.000 1.068 327 V HN 0.560 nan 8.190 nan 0.000 0.458 328 P HA -0.164 nan 4.420 nan 0.000 0.218 328 P C 1.650 178.804 177.300 -0.244 0.000 1.148 328 P CA 1.125 63.896 63.100 -0.549 0.000 0.822 328 P CB 0.298 31.639 31.700 -0.598 0.000 0.784 329 E N -0.168 119.954 120.200 -0.129 0.000 2.265 329 E HA -0.127 4.237 4.350 0.024 0.000 0.196 329 E C 2.103 178.535 176.600 -0.280 0.000 0.996 329 E CA 1.610 57.939 56.400 -0.119 0.000 0.832 329 E CB -1.621 28.044 29.700 -0.058 0.000 0.756 329 E HN 0.218 nan 8.360 nan 0.000 0.491 330 G N 2.040 110.608 108.800 -0.386 0.000 2.442 330 G HA2 -0.250 3.725 3.960 0.024 0.000 0.219 330 G HA3 -0.250 3.725 3.960 0.024 0.000 0.219 330 G C 1.629 176.049 174.900 -0.799 0.000 1.141 330 G CA 0.836 45.516 45.100 -0.700 0.000 0.763 330 G HN 0.350 nan 8.290 nan 0.000 0.554 331 I N -0.941 119.142 120.570 -0.812 0.000 2.315 331 I HA -0.075 4.109 4.170 0.024 0.000 0.248 331 I C 2.405 178.446 176.117 -0.127 0.000 1.117 331 I CA 1.021 62.007 61.300 -0.523 0.000 1.404 331 I CB -0.034 37.913 38.000 -0.088 0.000 1.071 331 I HN 0.348 nan 8.210 nan 0.000 0.419 332 Y N 0.160 120.362 120.300 -0.164 0.000 2.145 332 Y HA -0.334 4.230 4.550 0.023 0.000 0.286 332 Y C 2.252 178.105 175.900 -0.078 0.000 1.145 332 Y CA 2.018 60.066 58.100 -0.088 0.000 1.148 332 Y CB -0.771 37.646 38.460 -0.072 0.000 0.981 332 Y HN 0.343 nan 8.280 nan 0.000 0.507 333 W N 0.705 121.815 121.300 -0.317 0.000 2.335 333 W HA -0.288 4.386 4.660 0.024 0.000 0.311 333 W C 2.174 178.548 176.519 -0.242 0.000 1.213 333 W CA 2.436 59.565 57.345 -0.360 0.000 1.274 333 W CB -0.547 28.624 29.460 -0.481 0.000 1.148 333 W HN 0.242 nan 8.180 nan 0.000 0.498 334 I N 0.160 120.771 120.570 0.069 0.000 2.546 334 I HA -0.209 3.975 4.170 0.024 0.000 0.255 334 I C 2.189 178.273 176.117 -0.054 0.000 1.163 334 I CA 1.467 62.852 61.300 0.141 0.000 1.457 334 I CB -0.452 37.763 38.000 0.359 0.000 1.092 334 I HN 0.011 nan 8.210 nan 0.000 0.434 335 L N -0.220 120.918 121.223 -0.142 0.000 2.072 335 L HA -0.153 4.201 4.340 0.024 0.000 0.205 335 L C 2.492 179.190 176.870 -0.287 0.000 1.079 335 L CA 0.902 55.644 54.840 -0.163 0.000 0.752 335 L CB -0.679 41.315 42.059 -0.108 0.000 0.906 335 L HN 0.054 nan 8.230 nan 0.000 0.436 336 K N 0.289 120.406 120.400 -0.472 0.000 2.026 336 K HA -0.206 4.129 4.320 0.024 0.000 0.208 336 K C 2.105 178.440 176.600 -0.441 0.000 1.048 336 K CA 1.326 57.309 56.287 -0.507 0.000 0.929 336 K CB -0.297 31.776 32.500 -0.711 0.000 0.713 336 K HN 0.010 nan 8.250 nan 0.000 0.439 337 K N 1.099 121.155 120.400 -0.572 0.000 2.097 337 K HA -0.061 4.273 4.320 0.024 0.000 0.206 337 K C 1.999 178.486 176.600 -0.188 0.000 1.049 337 K CA 0.722 56.703 56.287 -0.509 0.000 0.933 337 K CB -0.538 31.390 32.500 -0.954 0.000 0.717 337 K HN -0.051 nan 8.250 nan 0.000 0.442 338 V N 0.837 120.625 119.914 -0.210 0.000 2.427 338 V HA -0.223 3.911 4.120 0.024 0.000 0.248 338 V C 2.276 178.233 176.094 -0.228 0.000 1.051 338 V CA 2.068 64.147 62.300 -0.368 0.000 1.048 338 V CB -0.319 31.108 31.823 -0.661 0.000 0.666 338 V HN 0.444 nan 8.190 nan 0.000 0.456 339 K N -0.163 120.112 120.400 -0.208 0.000 2.032 339 K HA -0.264 4.070 4.320 0.024 0.000 0.209 339 K C 2.018 178.508 176.600 -0.183 0.000 1.048 339 K CA 2.377 58.559 56.287 -0.175 0.000 0.927 339 K CB -0.275 32.124 32.500 -0.168 0.000 0.712 339 K HN 0.620 nan 8.250 nan 0.000 0.441 340 E N 0.037 120.115 120.200 -0.203 0.000 2.106 340 E HA -0.172 4.193 4.350 0.024 0.000 0.192 340 E C 1.966 178.432 176.600 -0.224 0.000 0.984 340 E CA 1.456 57.740 56.400 -0.193 0.000 0.806 340 E CB 0.126 29.705 29.700 -0.202 0.000 0.750 340 E HN 0.448 nan 8.360 nan 0.000 0.458 341 E N -0.807 119.229 120.200 -0.273 0.000 2.102 341 E HA -0.066 4.299 4.350 0.024 0.000 0.190 341 E C 0.955 177.074 176.600 -0.801 0.000 0.971 341 E CA 0.780 56.873 56.400 -0.511 0.000 0.821 341 E CB 0.261 29.670 29.700 -0.486 0.000 0.777 341 E HN 0.297 nan 8.360 nan 0.000 0.460 342 Y N -0.766 119.419 120.300 -0.191 0.000 2.432 342 Y HA 0.216 4.781 4.550 0.024 0.000 0.252 342 Y C 0.225 175.809 175.900 -0.528 0.000 1.097 342 Y CA -0.520 57.327 58.100 -0.421 0.000 1.250 342 Y CB 0.399 38.554 38.460 -0.507 0.000 1.245 342 Y HN -0.115 nan 8.280 nan 0.000 0.522 343 N N 1.417 119.983 118.700 -0.223 0.000 2.686 343 N HA -0.133 4.621 4.740 0.024 0.000 0.261 343 N C -2.861 172.557 175.510 -0.153 0.000 1.001 343 N CA 0.141 53.089 53.050 -0.171 0.000 0.764 343 N CB -0.369 38.038 38.487 -0.134 0.000 0.898 343 N HN 0.157 nan 8.380 nan 0.000 0.544 344 P HA 0.116 nan 4.420 nan 0.000 0.269 344 P C -1.755 175.590 177.300 0.076 0.000 1.215 344 P CA -1.020 62.107 63.100 0.045 0.000 0.780 344 P CB 0.504 32.290 31.700 0.143 0.000 0.898 345 P HA -0.034 nan 4.420 nan 0.000 0.219 345 P C 0.060 177.424 177.300 0.108 0.000 1.150 345 P CA 1.438 64.604 63.100 0.110 0.000 0.814 345 P CB 0.587 32.370 31.700 0.137 0.000 0.787 346 E N -1.043 119.257 120.200 0.168 0.000 2.340 346 E HA 0.511 4.876 4.350 0.024 0.000 0.273 346 E C -1.263 175.451 176.600 0.191 0.000 0.891 346 E CA -0.983 55.502 56.400 0.142 0.000 0.757 346 E CB 3.020 32.847 29.700 0.212 0.000 1.231 346 E HN -0.297 nan 8.360 nan 0.000 0.439 347 V N 1.983 121.926 119.914 0.049 0.000 2.823 347 V HA 0.470 4.604 4.120 0.024 0.000 0.312 347 V C -1.396 174.668 176.094 -0.050 0.000 1.072 347 V CA -0.867 61.507 62.300 0.123 0.000 0.937 347 V CB 1.289 33.155 31.823 0.072 0.000 1.013 347 V HN 0.583 nan 8.190 nan 0.000 0.430 348 Y N 2.388 122.791 120.300 0.172 0.000 2.499 348 Y HA 0.574 5.139 4.550 0.024 0.000 0.347 348 Y C -0.021 175.979 175.900 0.166 0.000 0.987 348 Y CA -1.117 57.056 58.100 0.121 0.000 1.044 348 Y CB 1.834 40.334 38.460 0.066 0.000 1.245 348 Y HN 0.340 nan 8.280 nan 0.000 0.461 349 I N 3.048 123.820 120.570 0.337 0.000 2.308 349 I HA 0.056 4.241 4.170 0.024 0.000 0.293 349 I C 1.044 177.315 176.117 0.255 0.000 1.078 349 I CA 0.133 61.604 61.300 0.284 0.000 1.292 349 I CB 0.524 38.731 38.000 0.344 0.000 1.423 349 I HN 0.823 nan 8.210 nan 0.000 0.493 350 T N 2.352 117.004 114.554 0.162 0.000 3.065 350 T HA 0.246 4.611 4.350 0.024 0.000 0.252 350 T C 0.538 175.250 174.700 0.021 0.000 1.099 350 T CA 0.108 62.206 62.100 -0.003 0.000 1.063 350 T CB 0.381 69.188 68.868 -0.102 0.000 0.948 350 T HN 0.559 nan 8.240 nan 0.000 0.506 351 E N 0.694 120.921 120.200 0.045 0.000 2.354 351 E HA 0.453 4.818 4.350 0.024 0.000 0.283 351 E C -1.483 175.035 176.600 -0.136 0.000 0.938 351 E CA -0.748 55.681 56.400 0.048 0.000 0.777 351 E CB 1.985 31.729 29.700 0.074 0.000 1.222 351 E HN 0.230 nan 8.360 nan 0.000 0.423 352 N N 1.514 120.123 118.700 -0.153 0.000 2.516 352 N HA 0.582 5.337 4.740 0.024 0.000 0.268 352 N C -1.293 174.268 175.510 0.085 0.000 1.096 352 N CA -0.250 52.686 53.050 -0.189 0.000 0.954 352 N CB 2.136 40.676 38.487 0.089 0.000 1.676 352 N HN 0.647 nan 8.380 nan 0.000 0.490 353 G N 0.689 109.601 108.800 0.186 0.000 2.320 353 G HA2 0.688 4.663 3.960 0.024 0.000 0.296 353 G HA3 0.688 4.663 3.960 0.024 0.000 0.296 353 G C -2.147 172.867 174.900 0.190 0.000 1.306 353 G CA -0.030 45.292 45.100 0.369 0.000 0.836 353 G HN 0.741 nan 8.290 nan 0.000 0.517 354 A N -1.384 121.470 122.820 0.057 0.000 2.574 354 A HA 0.983 5.317 4.320 0.024 0.000 0.297 354 A C -0.331 176.747 177.584 -0.843 0.000 1.062 354 A CA 0.296 52.032 52.037 -0.501 0.000 0.686 354 A CB 1.355 19.733 19.000 -1.038 0.000 1.285 354 A HN 2.452 nan 8.150 nan 0.000 0.403 355 A N 1.188 123.145 122.820 -1.438 0.000 2.276 355 A HA 0.839 5.174 4.320 0.024 0.000 0.316 355 A C -1.012 175.930 177.584 -1.069 0.000 1.229 355 A CA -0.118 51.114 52.037 -1.341 0.000 0.851 355 A CB -0.116 17.972 19.000 -1.520 0.000 1.165 355 A HN 0.804 nan 8.150 nan 0.000 0.513 356 F N -0.046 119.703 119.950 -0.334 0.000 2.620 356 F HA 0.325 4.871 4.527 0.030 0.000 0.320 356 F C -0.016 175.707 175.800 -0.130 0.000 1.069 356 F CA -0.822 57.064 58.000 -0.191 0.000 0.953 356 F CB 1.856 40.782 39.000 -0.124 0.000 1.322 356 F HN 0.539 nan 8.300 nan 0.000 0.479 357 D N 2.029 122.517 120.400 0.146 0.000 2.551 357 D HA 0.059 4.714 4.640 0.024 0.000 0.223 357 D C -0.845 175.513 176.300 0.097 0.000 1.144 357 D CA 0.107 54.154 54.000 0.079 0.000 1.025 357 D CB 0.072 40.906 40.800 0.057 0.000 1.085 357 D HN 0.348 nan 8.370 nan 0.000 0.506 358 D N 1.089 121.563 120.400 0.123 0.000 2.389 358 D HA 0.119 4.773 4.640 0.024 0.000 0.247 358 D C 0.338 176.718 176.300 0.134 0.000 1.128 358 D CA 0.090 54.174 54.000 0.139 0.000 0.884 358 D CB 2.185 43.123 40.800 0.231 0.000 1.194 358 D HN 0.007 nan 8.370 nan 0.000 0.441 359 V N 1.988 121.911 119.914 0.014 0.000 2.656 359 V HA 0.198 4.333 4.120 0.024 0.000 0.307 359 V C 0.219 176.181 176.094 -0.219 0.000 1.051 359 V CA -1.027 61.236 62.300 -0.063 0.000 0.893 359 V CB 2.256 34.064 31.823 -0.025 0.000 0.999 359 V HN 0.235 nan 8.190 nan 0.000 0.426 360 V N 3.566 123.276 119.914 -0.340 0.000 2.427 360 V HA 0.234 4.368 4.120 0.024 0.000 0.268 360 V C 0.755 176.737 176.094 -0.186 0.000 1.046 360 V CA 0.168 62.247 62.300 -0.367 0.000 0.970 360 V CB 0.948 32.505 31.823 -0.444 0.000 1.001 360 V HN 0.993 nan 8.190 nan 0.000 0.476 361 S N 3.581 119.193 115.700 -0.147 0.000 2.617 361 S HA 0.104 4.588 4.470 0.024 0.000 0.259 361 S C 1.315 175.888 174.600 -0.046 0.000 1.301 361 S CA -0.577 57.594 58.200 -0.048 0.000 0.984 361 S CB 0.626 63.858 63.200 0.053 0.000 0.954 361 S HN 0.841 nan 8.310 nan 0.000 0.572 362 E N 0.873 121.066 120.200 -0.012 0.000 2.265 362 E HA -0.177 4.187 4.350 0.024 0.000 0.196 362 E C 0.881 177.474 176.600 -0.011 0.000 0.996 362 E CA 1.097 57.488 56.400 -0.015 0.000 0.832 362 E CB -0.166 29.531 29.700 -0.005 0.000 0.756 362 E HN 0.637 nan 8.360 nan 0.000 0.491 363 D N -0.500 119.905 120.400 0.009 0.000 2.352 363 D HA -0.005 4.649 4.640 0.024 0.000 0.232 363 D C 1.262 177.552 176.300 -0.017 0.000 1.055 363 D CA 0.727 54.738 54.000 0.018 0.000 0.891 363 D CB -0.022 40.826 40.800 0.080 0.000 0.897 363 D HN 0.187 nan 8.370 nan 0.000 0.529 364 G N -0.009 108.758 108.800 -0.055 0.000 2.184 364 G HA2 -0.339 3.636 3.960 0.024 0.000 0.264 364 G HA3 -0.339 3.636 3.960 0.024 0.000 0.264 364 G C 0.311 175.134 174.900 -0.127 0.000 0.975 364 G CA 0.175 45.225 45.100 -0.083 0.000 0.642 364 G HN 0.514 nan 8.290 nan 0.000 0.536 365 R N -1.080 119.309 120.500 -0.185 0.000 2.758 365 R HA 0.671 5.025 4.340 0.024 0.000 0.265 365 R C -0.456 175.567 176.300 -0.463 0.000 1.016 365 R CA -0.782 55.133 56.100 -0.308 0.000 1.040 365 R CB 2.045 32.116 30.300 -0.382 0.000 1.152 365 R HN 0.074 nan 8.270 nan 0.000 0.503 366 V N 2.847 122.514 119.914 -0.412 0.000 2.313 366 V HA 0.160 4.294 4.120 0.024 0.000 0.278 366 V C -0.324 175.601 176.094 -0.281 0.000 1.017 366 V CA -0.678 61.425 62.300 -0.329 0.000 0.823 366 V CB 0.935 32.635 31.823 -0.204 0.000 1.010 366 V HN 0.673 nan 8.190 nan 0.000 0.443 367 H N 4.139 123.189 119.070 -0.032 0.000 2.799 367 H HA 0.146 4.716 4.556 0.024 0.000 0.225 367 H C 0.235 175.532 175.328 -0.052 0.000 1.904 367 H CA -0.457 55.575 56.048 -0.027 0.000 1.344 367 H CB -0.039 29.704 29.762 -0.031 0.000 1.744 367 H HN 0.754 nan 8.280 nan 0.000 0.542 368 D N 0.644 121.059 120.400 0.024 0.000 2.845 368 D HA -0.054 4.600 4.640 0.024 0.000 0.235 368 D C 1.309 177.546 176.300 -0.106 0.000 1.158 368 D CA -0.366 53.605 54.000 -0.049 0.000 0.990 368 D CB 0.516 41.306 40.800 -0.018 0.000 1.094 368 D HN 0.169 nan 8.370 nan 0.000 0.486 369 Q N 1.920 121.657 119.800 -0.106 0.000 2.135 369 Q HA -0.258 4.097 4.340 0.024 0.000 0.204 369 Q C 1.404 177.264 176.000 -0.234 0.000 0.981 369 Q CA 1.992 57.708 55.803 -0.146 0.000 0.856 369 Q CB -0.229 28.443 28.738 -0.110 0.000 0.902 369 Q HN 0.509 nan 8.270 nan 0.000 0.425 370 N N -0.041 118.440 118.700 -0.366 0.000 2.104 370 N HA -0.248 4.507 4.740 0.024 0.000 0.190 370 N C 1.643 176.851 175.510 -0.502 0.000 1.024 370 N CA 1.909 54.586 53.050 -0.622 0.000 0.853 370 N CB -0.684 37.062 38.487 -1.234 0.000 1.008 370 N HN 0.325 nan 8.380 nan 0.000 0.424 371 R N 0.320 120.608 120.500 -0.353 0.000 2.090 371 R HA 0.157 4.511 4.340 0.024 0.000 0.228 371 R C 2.202 178.502 176.300 -0.001 0.000 1.110 371 R CA 0.719 56.856 56.100 0.062 0.000 0.973 371 R CB -0.196 30.187 30.300 0.139 0.000 0.869 371 R HN 0.237 nan 8.270 nan 0.000 0.440 372 I N 1.222 121.666 120.570 -0.210 0.000 2.163 372 I HA -0.314 3.871 4.170 0.024 0.000 0.243 372 I C 1.600 177.429 176.117 -0.481 0.000 1.085 372 I CA 1.465 62.422 61.300 -0.571 0.000 1.347 372 I CB -0.364 37.232 38.000 -0.673 0.000 1.044 372 I HN 0.204 nan 8.210 nan 0.000 0.408 373 D N -0.045 120.218 120.400 -0.229 0.000 2.117 373 D HA -0.237 4.417 4.640 0.024 0.000 0.197 373 D C 1.901 178.241 176.300 0.067 0.000 0.987 373 D CA 1.355 55.298 54.000 -0.095 0.000 0.829 373 D CB -0.431 40.338 40.800 -0.051 0.000 0.961 373 D HN 0.369 nan 8.370 nan 0.000 0.460 374 Y N 1.139 121.489 120.300 0.083 0.000 2.114 374 Y HA -0.217 4.351 4.550 0.029 0.000 0.284 374 Y C 2.050 178.179 175.900 0.383 0.000 1.143 374 Y CA 1.278 59.562 58.100 0.305 0.000 1.135 374 Y CB -0.426 38.264 38.460 0.384 0.000 0.980 374 Y HN -0.137 nan 8.280 nan 0.000 0.499 375 L N 0.957 122.461 121.223 0.467 0.000 2.017 375 L HA -0.199 4.156 4.340 0.024 0.000 0.208 375 L C 2.535 179.626 176.870 0.368 0.000 1.073 375 L CA 2.031 57.135 54.840 0.441 0.000 0.745 375 L CB -1.213 41.062 42.059 0.359 0.000 0.894 375 L HN 0.203 nan 8.230 nan 0.000 0.432 376 K N -0.464 120.012 120.400 0.126 0.000 2.032 376 K HA -0.198 4.137 4.320 0.024 0.000 0.209 376 K C 2.098 178.832 176.600 0.224 0.000 1.048 376 K CA 1.462 57.922 56.287 0.288 0.000 0.927 376 K CB -0.151 32.433 32.500 0.140 0.000 0.712 376 K HN 0.275 nan 8.250 nan 0.000 0.441 377 A N 0.399 123.292 122.820 0.121 0.000 1.940 377 A HA -0.194 4.140 4.320 0.024 0.000 0.219 377 A C 1.701 179.278 177.584 -0.011 0.000 1.176 377 A CA 1.845 53.891 52.037 0.015 0.000 0.631 377 A CB -0.782 18.163 19.000 -0.091 0.000 0.814 377 A HN 0.471 nan 8.150 nan 0.000 0.446 378 H N -0.774 118.340 119.070 0.072 0.000 2.403 378 H HA 0.150 4.722 4.556 0.026 0.000 0.298 378 H C 1.883 177.333 175.328 0.205 0.000 1.059 378 H CA 1.378 57.505 56.048 0.132 0.000 1.363 378 H CB -0.141 29.718 29.762 0.160 0.000 1.410 378 H HN 0.432 nan 8.280 nan 0.000 0.528 379 I N 0.078 120.835 120.570 0.311 0.000 2.264 379 I HA -0.212 3.972 4.170 0.024 0.000 0.248 379 I C 2.598 178.945 176.117 0.384 0.000 1.111 379 I CA 1.344 62.788 61.300 0.239 0.000 1.382 379 I CB -0.383 37.747 38.000 0.216 0.000 1.060 379 I HN 0.379 nan 8.210 nan 0.000 0.418 380 G N -0.189 108.780 108.800 0.281 0.000 2.408 380 G HA2 -0.193 3.781 3.960 0.024 0.000 0.217 380 G HA3 -0.193 3.781 3.960 0.024 0.000 0.217 380 G C 1.588 176.645 174.900 0.261 0.000 1.150 380 G CA 0.259 45.499 45.100 0.235 0.000 0.776 380 G HN 0.282 nan 8.290 nan 0.000 0.542 381 Q N 0.442 120.356 119.800 0.190 0.000 2.123 381 Q HA 0.071 4.425 4.340 0.024 0.000 0.199 381 Q C 2.946 179.097 176.000 0.251 0.000 0.966 381 Q CA 1.201 57.103 55.803 0.166 0.000 0.845 381 Q CB -0.504 28.282 28.738 0.080 0.000 0.907 381 Q HN 0.451 nan 8.270 nan 0.000 0.439 382 A N 0.142 123.136 122.820 0.290 0.000 1.877 382 A HA -0.186 4.149 4.320 0.024 0.000 0.216 382 A C 1.873 179.577 177.584 0.200 0.000 1.186 382 A CA 1.257 53.472 52.037 0.298 0.000 0.620 382 A CB -1.130 18.115 19.000 0.408 0.000 0.822 382 A HN 0.524 nan 8.150 nan 0.000 0.443 383 W N 0.982 122.271 121.300 -0.018 0.000 2.321 383 W HA -0.259 4.415 4.660 0.023 0.000 0.306 383 W C 2.231 178.602 176.519 -0.246 0.000 1.217 383 W CA 2.487 59.557 57.345 -0.458 0.000 1.257 383 W CB -0.107 29.080 29.460 -0.455 0.000 1.145 383 W HN 0.324 nan 8.180 nan 0.000 0.509 384 K N 0.022 120.444 120.400 0.037 0.000 2.009 384 K HA -0.237 4.097 4.320 0.024 0.000 0.210 384 K C 2.219 178.770 176.600 -0.081 0.000 1.049 384 K CA 2.052 58.297 56.287 -0.070 0.000 0.929 384 K CB -0.669 31.874 32.500 0.072 0.000 0.714 384 K HN 0.150 nan 8.250 nan 0.000 0.440 385 A N 1.286 124.154 122.820 0.079 0.000 1.917 385 A HA -0.182 4.152 4.320 0.024 0.000 0.219 385 A C 2.102 179.593 177.584 -0.154 0.000 1.182 385 A CA 1.721 53.747 52.037 -0.018 0.000 0.633 385 A CB -0.648 18.329 19.000 -0.038 0.000 0.819 385 A HN 0.392 nan 8.150 nan 0.000 0.448 386 I N -0.480 119.940 120.570 -0.250 0.000 2.179 386 I HA -0.275 3.910 4.170 0.024 0.000 0.242 386 I C 2.523 178.404 176.117 -0.394 0.000 1.088 386 I CA 1.234 62.339 61.300 -0.325 0.000 1.357 386 I CB -0.396 37.331 38.000 -0.454 0.000 1.051 386 I HN 0.327 nan 8.210 nan 0.000 0.409 387 Q N 0.884 120.335 119.800 -0.582 0.000 2.234 387 Q HA -0.188 4.166 4.340 0.024 0.000 0.206 387 Q C 1.331 177.158 176.000 -0.289 0.000 0.980 387 Q CA 1.346 56.828 55.803 -0.534 0.000 0.869 387 Q CB -0.458 27.826 28.738 -0.758 0.000 0.912 387 Q HN 0.625 nan 8.270 nan 0.000 0.436 388 E N -0.708 119.364 120.200 -0.213 0.000 2.419 388 E HA 0.276 4.641 4.350 0.024 0.000 0.190 388 E C 0.463 176.988 176.600 -0.124 0.000 1.040 388 E CA 0.267 56.591 56.400 -0.126 0.000 0.900 388 E CB 0.331 30.001 29.700 -0.051 0.000 1.054 388 E HN 0.435 nan 8.360 nan 0.000 0.462 389 G N 0.867 109.582 108.800 -0.142 0.000 2.176 389 G HA2 -0.266 3.709 3.960 0.024 0.000 0.232 389 G HA3 -0.266 3.709 3.960 0.024 0.000 0.232 389 G C 0.410 175.245 174.900 -0.107 0.000 0.986 389 G CA -0.092 44.939 45.100 -0.115 0.000 0.643 389 G HN 0.181 nan 8.290 nan 0.000 0.522 390 V N 2.645 122.487 119.914 -0.121 0.000 2.521 390 V HA 0.325 4.459 4.120 0.024 0.000 0.286 390 V C -0.856 175.194 176.094 -0.074 0.000 1.034 390 V CA -0.339 61.899 62.300 -0.103 0.000 1.045 390 V CB 1.130 32.884 31.823 -0.115 0.000 0.974 390 V HN 0.251 nan 8.190 nan 0.000 0.480 391 P HA 0.122 nan 4.420 nan 0.000 0.225 391 P C -0.376 176.892 177.300 -0.054 0.000 1.768 391 P CA -0.397 62.678 63.100 -0.042 0.000 0.943 391 P CB 0.158 31.843 31.700 -0.026 0.000 1.936 392 L N 1.989 123.199 121.223 -0.021 0.000 2.433 392 L HA 0.084 4.439 4.340 0.024 0.000 0.275 392 L C 1.216 178.077 176.870 -0.015 0.000 1.128 392 L CA 0.748 55.592 54.840 0.006 0.000 0.875 392 L CB 0.377 42.535 42.059 0.166 0.000 1.171 392 L HN -0.100 nan 8.230 nan 0.000 0.463 393 K N 3.773 123.900 120.400 -0.455 0.000 2.354 393 K HA 0.459 4.793 4.320 0.024 0.000 0.194 393 K C 0.545 176.533 176.600 -1.021 0.000 1.045 393 K CA 0.552 56.464 56.287 -0.625 0.000 1.026 393 K CB 0.742 32.767 32.500 -0.792 0.000 0.866 393 K HN 0.720 nan 8.250 nan 0.000 0.530 394 G N 0.107 108.255 108.800 -1.088 0.000 2.623 394 G HA2 0.431 4.406 3.960 0.024 0.000 0.290 394 G HA3 0.431 4.406 3.960 0.024 0.000 0.290 394 G C -2.260 172.383 174.900 -0.429 0.000 1.437 394 G CA -0.595 43.852 45.100 -1.088 0.000 0.798 394 G HN 0.012 nan 8.290 nan 0.000 0.488 395 Y N 0.153 120.112 120.300 -0.568 0.000 2.362 395 Y HA 0.725 5.290 4.550 0.025 0.000 0.326 395 Y C -2.004 173.860 175.900 -0.060 0.000 1.083 395 Y CA -1.534 56.541 58.100 -0.042 0.000 1.073 395 Y CB 1.523 40.066 38.460 0.139 0.000 1.211 395 Y HN 0.425 nan 8.280 nan 0.000 0.433 396 F N 5.628 125.369 119.950 -0.349 0.000 2.444 396 F HA 0.566 5.107 4.527 0.024 0.000 0.342 396 F C -0.408 175.193 175.800 -0.332 0.000 1.121 396 F CA -1.136 56.745 58.000 -0.198 0.000 0.997 396 F CB 1.674 40.603 39.000 -0.119 0.000 1.130 396 F HN 0.222 nan 8.300 nan 0.000 0.454 397 V N 3.766 123.667 119.914 -0.021 0.000 2.488 397 V HA 0.003 4.138 4.120 0.024 0.000 0.277 397 V C -0.390 175.780 176.094 0.126 0.000 1.046 397 V CA -0.668 61.605 62.300 -0.045 0.000 0.986 397 V CB 0.933 32.622 31.823 -0.223 0.000 0.989 397 V HN 0.738 nan 8.190 nan 0.000 0.475 398 W N 5.861 127.187 121.300 0.043 0.000 2.316 398 W HA 0.580 5.247 4.660 0.013 0.000 0.308 398 W C -0.108 176.512 176.519 0.168 0.000 1.106 398 W CA -0.102 57.301 57.345 0.097 0.000 1.262 398 W CB 1.579 31.116 29.460 0.129 0.000 1.233 398 W HN 0.619 nan 8.180 nan 0.000 0.447 399 S N 4.302 119.822 115.700 -0.300 0.000 2.661 399 S HA 0.287 4.772 4.470 0.024 0.000 0.285 399 S C 0.393 174.806 174.600 -0.312 0.000 1.138 399 S CA -0.707 57.053 58.200 -0.734 0.000 0.855 399 S CB 1.503 63.799 63.200 -1.506 0.000 1.136 399 S HN 0.529 nan 8.310 nan 0.000 0.484 400 L N 2.508 123.583 121.223 -0.246 0.000 2.013 400 L HA 0.277 4.632 4.340 0.024 0.000 0.212 400 L C -0.068 176.715 176.870 -0.145 0.000 1.073 400 L CA 2.005 56.768 54.840 -0.129 0.000 0.753 400 L CB -0.457 41.545 42.059 -0.095 0.000 0.890 400 L HN 0.641 nan 8.230 nan 0.000 0.432 401 L N -0.461 120.642 121.223 -0.200 0.000 2.370 401 L HA 0.373 4.727 4.340 0.024 0.000 0.266 401 L C -0.594 176.194 176.870 -0.136 0.000 1.002 401 L CA -1.224 53.527 54.840 -0.149 0.000 0.818 401 L CB 1.462 43.447 42.059 -0.123 0.000 1.325 401 L HN -0.151 nan 8.230 nan 0.000 0.418 402 D N 2.476 122.813 120.400 -0.105 0.000 2.423 402 D HA 0.174 4.828 4.640 0.024 0.000 0.238 402 D C -0.451 175.906 176.300 0.094 0.000 1.142 402 D CA 0.487 54.469 54.000 -0.030 0.000 0.884 402 D CB 0.548 41.256 40.800 -0.155 0.000 1.199 402 D HN 0.664 nan 8.370 nan 0.000 0.438 403 N N -0.251 118.564 118.700 0.191 0.000 3.364 403 N HA 0.158 4.913 4.740 0.024 0.000 0.294 403 N C -1.125 174.478 175.510 0.155 0.000 1.562 403 N CA -0.787 52.398 53.050 0.225 0.000 0.862 403 N CB 0.603 39.105 38.487 0.026 0.000 1.691 403 N HN 0.223 nan 8.380 nan 0.000 0.572 404 F N 1.610 121.436 119.950 -0.206 0.000 2.487 404 F HA 0.162 4.732 4.527 0.072 0.000 0.364 404 F C 0.654 176.056 175.800 -0.663 0.000 1.126 404 F CA -0.182 57.389 58.000 -0.716 0.000 1.135 404 F CB 0.387 38.948 39.000 -0.731 0.000 1.127 404 F HN 0.558 nan 8.300 nan 0.000 0.559 405 E N 7.553 127.237 120.200 -0.861 0.000 2.232 405 E HA 0.186 4.550 4.350 0.024 0.000 0.296 405 E C -0.291 175.884 176.600 -0.708 0.000 1.372 405 E CA -0.172 55.855 56.400 -0.620 0.000 1.527 405 E CB -0.532 29.079 29.700 -0.149 0.000 1.424 405 E HN 0.732 nan 8.360 nan 0.000 0.485 406 W N 0.899 121.610 121.300 -0.981 0.000 1.922 406 W HA -0.465 4.194 4.660 -0.001 0.000 0.275 406 W C 1.732 178.025 176.519 -0.377 0.000 1.129 406 W CA 0.636 57.543 57.345 -0.729 0.000 1.077 406 W CB -1.613 27.636 29.460 -0.351 0.000 0.883 406 W HN 0.320 nan 8.180 nan 0.000 0.546 407 A N 0.173 123.268 122.820 0.459 0.000 2.178 407 A HA -0.119 4.216 4.320 0.024 0.000 0.218 407 A C 1.543 179.218 177.584 0.152 0.000 1.157 407 A CA 1.880 54.172 52.037 0.426 0.000 0.689 407 A CB -0.560 18.776 19.000 0.559 0.000 0.787 407 A HN 0.468 nan 8.150 nan 0.000 0.465 408 E N -0.596 119.614 120.200 0.016 0.000 2.478 408 E HA 0.214 4.578 4.350 0.024 0.000 0.194 408 E C 1.480 177.964 176.600 -0.192 0.000 1.045 408 E CA 0.518 56.886 56.400 -0.055 0.000 0.868 408 E CB -0.286 29.389 29.700 -0.043 0.000 0.885 408 E HN 0.618 nan 8.360 nan 0.000 0.505 409 G N 1.515 110.046 108.800 -0.449 0.000 2.582 409 G HA2 -0.360 3.615 3.960 0.024 0.000 0.288 409 G HA3 -0.360 3.615 3.960 0.024 0.000 0.288 409 G C 0.405 174.931 174.900 -0.623 0.000 1.247 409 G CA 0.556 45.272 45.100 -0.640 0.000 0.972 409 G HN 0.329 nan 8.290 nan 0.000 0.557 410 Y N 1.764 121.989 120.300 -0.125 0.000 2.529 410 Y HA 0.235 4.816 4.550 0.052 0.000 0.290 410 Y C 2.983 178.856 175.900 -0.045 0.000 1.177 410 Y CA 1.245 59.265 58.100 -0.132 0.000 1.305 410 Y CB 0.004 38.264 38.460 -0.333 0.000 1.047 410 Y HN 0.602 nan 8.280 nan 0.000 0.522 411 S N -0.671 115.046 115.700 0.027 0.000 2.507 411 S HA -0.037 4.447 4.470 0.024 0.000 0.235 411 S C 0.484 175.071 174.600 -0.023 0.000 0.988 411 S CA 0.430 58.640 58.200 0.018 0.000 0.944 411 S CB -0.127 63.069 63.200 -0.007 0.000 0.762 411 S HN 0.013 nan 8.310 nan 0.000 0.526 412 K N 1.777 122.152 120.400 -0.042 0.000 2.413 412 K HA 0.408 4.743 4.320 0.024 0.000 0.257 412 K C -1.010 175.568 176.600 -0.038 0.000 0.946 412 K CA -0.212 56.015 56.287 -0.101 0.000 0.823 412 K CB 1.736 34.154 32.500 -0.137 0.000 1.109 412 K HN 0.243 nan 8.250 nan 0.000 0.427 413 R N 2.464 122.892 120.500 -0.120 0.000 2.215 413 R HA 0.331 4.685 4.340 0.024 0.000 0.336 413 R C 0.126 176.335 176.300 -0.151 0.000 0.996 413 R CA -0.236 55.831 56.100 -0.055 0.000 0.847 413 R CB 0.442 30.711 30.300 -0.052 0.000 1.127 413 R HN 0.506 nan 8.270 nan 0.000 0.465 414 F N 0.373 120.312 119.950 -0.019 0.000 2.678 414 F HA 0.229 4.760 4.527 0.007 0.000 0.305 414 F C 1.634 177.406 175.800 -0.047 0.000 1.090 414 F CA -0.350 57.657 58.000 0.012 0.000 1.272 414 F CB 0.867 39.970 39.000 0.172 0.000 1.060 414 F HN 0.610 nan 8.300 nan 0.000 0.576 415 G N 0.985 109.822 108.800 0.063 0.000 2.594 415 G HA2 0.254 4.229 3.960 0.024 0.000 0.243 415 G HA3 0.254 4.229 3.960 0.024 0.000 0.243 415 G C 1.002 175.910 174.900 0.013 0.000 1.229 415 G CA -0.362 44.726 45.100 -0.020 0.000 0.843 415 G HN 0.433 nan 8.290 nan 0.000 0.578 416 I N -1.643 118.921 120.570 -0.011 0.000 3.793 416 I HA 0.323 4.507 4.170 0.024 0.000 0.315 416 I C -0.372 175.724 176.117 -0.036 0.000 1.275 416 I CA -0.118 61.185 61.300 0.005 0.000 1.214 416 I CB 0.179 38.194 38.000 0.026 0.000 1.018 416 I HN 0.006 nan 8.210 nan 0.000 0.439 417 V N 1.256 121.141 119.914 -0.047 0.000 2.531 417 V HA 0.294 4.429 4.120 0.024 0.000 0.301 417 V C -0.911 175.166 176.094 -0.029 0.000 1.034 417 V CA -0.700 61.566 62.300 -0.056 0.000 0.865 417 V CB 1.512 33.287 31.823 -0.080 0.000 0.995 417 V HN 0.192 nan 8.190 nan 0.000 0.424 418 Y N 4.811 125.036 120.300 -0.125 0.000 2.359 418 Y HA 0.524 5.092 4.550 0.030 0.000 0.330 418 Y C -0.127 175.660 175.900 -0.188 0.000 1.143 418 Y CA 0.008 58.025 58.100 -0.139 0.000 1.318 418 Y CB 1.281 39.666 38.460 -0.124 0.000 1.234 418 Y HN 0.410 nan 8.280 nan 0.000 0.522 419 V N 6.507 126.025 119.914 -0.660 0.000 2.378 419 V HA 0.145 4.279 4.120 0.024 0.000 0.288 419 V C -0.618 174.940 176.094 -0.893 0.000 1.016 419 V CA -1.067 60.858 62.300 -0.625 0.000 0.840 419 V CB 1.396 32.810 31.823 -0.681 0.000 0.994 419 V HN 0.706 nan 8.190 nan 0.000 0.431 420 D N 3.539 123.730 120.400 -0.348 0.000 2.352 420 D HA 0.150 4.804 4.640 0.024 0.000 0.245 420 D C 0.442 176.590 176.300 -0.253 0.000 1.224 420 D CA -0.042 53.849 54.000 -0.181 0.000 0.879 420 D CB 0.891 41.721 40.800 0.051 0.000 1.057 420 D HN 0.496 nan 8.370 nan 0.000 0.491 421 Y N 1.550 121.786 120.300 -0.107 0.000 2.509 421 Y HA -0.150 4.423 4.550 0.038 0.000 0.293 421 Y C 2.618 178.458 175.900 -0.101 0.000 1.133 421 Y CA 0.911 58.922 58.100 -0.147 0.000 1.283 421 Y CB -0.330 37.984 38.460 -0.243 0.000 1.001 421 Y HN 0.431 nan 8.280 nan 0.000 0.555 422 S N -1.410 114.328 115.700 0.063 0.000 2.428 422 S HA -0.129 4.355 4.470 0.024 0.000 0.230 422 S C 1.756 176.365 174.600 0.014 0.000 1.014 422 S CA 1.415 59.635 58.200 0.033 0.000 0.957 422 S CB -0.796 62.422 63.200 0.031 0.000 0.784 422 S HN 0.523 nan 8.310 nan 0.000 0.499 423 T N -3.595 110.960 114.554 0.003 0.000 2.975 423 T HA 0.265 4.629 4.350 0.024 0.000 0.257 423 T C 0.536 175.226 174.700 -0.017 0.000 1.003 423 T CA 0.138 62.234 62.100 -0.007 0.000 0.932 423 T CB 0.038 68.901 68.868 -0.008 0.000 1.087 423 T HN 0.145 nan 8.240 nan 0.000 0.512 424 Q N 0.183 119.965 119.800 -0.029 0.000 2.416 424 Q HA -0.170 4.184 4.340 0.024 0.000 0.235 424 Q C 0.060 176.026 176.000 -0.057 0.000 0.773 424 Q CA 0.939 56.715 55.803 -0.045 0.000 1.286 424 Q CB -1.759 26.971 28.738 -0.014 0.000 1.556 424 Q HN 0.763 nan 8.270 nan 0.000 0.650 425 K N 1.306 121.677 120.400 -0.047 0.000 2.448 425 K HA 0.162 4.496 4.320 0.024 0.000 0.278 425 K C -0.146 176.431 176.600 -0.039 0.000 1.009 425 K CA 0.122 56.389 56.287 -0.035 0.000 0.995 425 K CB 0.482 32.973 32.500 -0.015 0.000 0.917 425 K HN -0.083 nan 8.250 nan 0.000 0.481 426 R N 3.749 124.227 120.500 -0.036 0.000 2.312 426 R HA 0.401 4.755 4.340 0.024 0.000 0.311 426 R C -0.710 175.583 176.300 -0.010 0.000 1.004 426 R CA -0.230 55.851 56.100 -0.033 0.000 0.902 426 R CB 0.798 31.068 30.300 -0.050 0.000 1.073 426 R HN 0.512 nan 8.270 nan 0.000 0.457 427 I N 3.019 123.601 120.570 0.021 0.000 2.411 427 I HA 0.233 4.417 4.170 0.024 0.000 0.284 427 I C -0.464 175.625 176.117 -0.047 0.000 1.012 427 I CA -1.073 60.223 61.300 -0.008 0.000 1.119 427 I CB 1.954 39.934 38.000 -0.033 0.000 1.261 427 I HN 0.200 nan 8.210 nan 0.000 0.448 428 V N 7.117 126.957 119.914 -0.125 0.000 2.540 428 V HA 0.018 4.152 4.120 0.024 0.000 0.297 428 V C 0.730 176.633 176.094 -0.319 0.000 1.024 428 V CA -0.047 62.069 62.300 -0.308 0.000 1.105 428 V CB -0.042 31.405 31.823 -0.626 0.000 0.938 428 V HN 0.656 nan 8.190 nan 0.000 0.482 429 K N 3.321 123.591 120.400 -0.216 0.000 2.120 429 K HA 0.189 4.523 4.320 0.024 0.000 0.245 429 K C 0.605 177.161 176.600 -0.073 0.000 1.024 429 K CA -0.714 55.510 56.287 -0.105 0.000 0.906 429 K CB 0.490 32.979 32.500 -0.019 0.000 1.051 429 K HN 0.505 nan 8.250 nan 0.000 0.491 430 D N 0.527 120.967 120.400 0.067 0.000 2.149 430 D HA -0.166 4.489 4.640 0.024 0.000 0.198 430 D C 1.915 178.354 176.300 0.232 0.000 0.990 430 D CA 1.716 55.850 54.000 0.224 0.000 0.839 430 D CB -0.242 40.678 40.800 0.200 0.000 0.948 430 D HN 0.558 nan 8.370 nan 0.000 0.460 431 S N -0.355 115.430 115.700 0.141 0.000 2.383 431 S HA -0.113 4.371 4.470 0.024 0.000 0.229 431 S C 2.259 177.045 174.600 0.310 0.000 1.030 431 S CA 1.325 59.646 58.200 0.202 0.000 1.002 431 S CB -0.988 62.279 63.200 0.110 0.000 0.829 431 S HN 0.276 nan 8.310 nan 0.000 0.467 432 G N 0.261 109.136 108.800 0.125 0.000 2.402 432 G HA2 -0.104 3.870 3.960 0.024 0.000 0.216 432 G HA3 -0.104 3.870 3.960 0.024 0.000 0.216 432 G C 1.214 176.186 174.900 0.120 0.000 1.162 432 G CA 0.827 45.972 45.100 0.076 0.000 0.777 432 G HN 0.535 nan 8.290 nan 0.000 0.539 433 Y N -0.752 119.653 120.300 0.176 0.000 2.145 433 Y HA -0.073 4.492 4.550 0.026 0.000 0.286 433 Y C 2.472 178.459 175.900 0.145 0.000 1.145 433 Y CA 0.594 58.769 58.100 0.124 0.000 1.148 433 Y CB -0.888 37.634 38.460 0.104 0.000 0.981 433 Y HN 0.415 nan 8.280 nan 0.000 0.507 434 W N -0.604 120.821 121.300 0.209 0.000 2.338 434 W HA -0.324 4.350 4.660 0.025 0.000 0.304 434 W C 2.345 178.927 176.519 0.105 0.000 1.212 434 W CA 2.054 59.476 57.345 0.129 0.000 1.264 434 W CB -0.913 28.624 29.460 0.128 0.000 1.142 434 W HN 0.166 nan 8.180 nan 0.000 0.512 435 Y N 1.815 122.209 120.300 0.155 0.000 2.242 435 Y HA -0.196 4.370 4.550 0.027 0.000 0.291 435 Y C 2.916 178.645 175.900 -0.285 0.000 1.137 435 Y CA 2.282 60.304 58.100 -0.129 0.000 1.181 435 Y CB -1.026 37.544 38.460 0.183 0.000 0.989 435 Y HN 0.071 nan 8.280 nan 0.000 0.527 436 S N -0.402 115.210 115.700 -0.146 0.000 2.383 436 S HA -0.288 4.196 4.470 0.024 0.000 0.229 436 S C 2.032 176.424 174.600 -0.346 0.000 1.030 436 S CA 1.639 59.701 58.200 -0.230 0.000 1.002 436 S CB -1.044 62.136 63.200 -0.033 0.000 0.829 436 S HN 0.719 nan 8.310 nan 0.000 0.467 437 N N 0.826 119.317 118.700 -0.348 0.000 2.171 437 N HA -0.083 4.672 4.740 0.024 0.000 0.184 437 N C 1.724 176.902 175.510 -0.552 0.000 1.021 437 N CA 1.385 54.210 53.050 -0.374 0.000 0.854 437 N CB -0.176 38.121 38.487 -0.315 0.000 0.994 437 N HN 0.358 nan 8.380 nan 0.000 0.426 438 V N 1.259 120.681 119.914 -0.820 0.000 2.282 438 V HA -0.228 3.906 4.120 0.024 0.000 0.249 438 V C 2.482 177.896 176.094 -1.134 0.000 1.057 438 V CA 1.409 63.104 62.300 -1.009 0.000 1.032 438 V CB -0.528 30.534 31.823 -1.269 0.000 0.645 438 V HN 0.165 nan 8.190 nan 0.000 0.447 439 V N -0.146 119.049 119.914 -1.198 0.000 2.295 439 V HA -0.274 3.860 4.120 0.024 0.000 0.246 439 V C 2.652 178.415 176.094 -0.552 0.000 1.049 439 V CA 2.361 63.992 62.300 -1.116 0.000 1.024 439 V CB -0.864 30.485 31.823 -0.790 0.000 0.648 439 V HN 0.573 nan 8.190 nan 0.000 0.447 440 K N 0.466 120.625 120.400 -0.403 0.000 2.063 440 K HA -0.197 4.137 4.320 0.024 0.000 0.208 440 K C 1.759 178.243 176.600 -0.193 0.000 1.048 440 K CA 2.002 58.151 56.287 -0.229 0.000 0.928 440 K CB -0.825 31.560 32.500 -0.192 0.000 0.713 440 K HN 0.677 nan 8.250 nan 0.000 0.442 441 N N 1.028 119.572 118.700 -0.260 0.000 2.521 441 N HA -0.003 4.751 4.740 0.024 0.000 0.188 441 N C 0.440 175.878 175.510 -0.121 0.000 1.146 441 N CA 0.807 53.745 53.050 -0.186 0.000 0.893 441 N CB -0.621 37.732 38.487 -0.223 0.000 0.975 441 N HN 0.544 nan 8.380 nan 0.000 0.451 442 N N 0.062 118.677 118.700 -0.143 0.000 2.716 442 N HA -0.191 4.564 4.740 0.024 0.000 0.250 442 N C 0.037 175.651 175.510 0.174 0.000 1.033 442 N CA 1.153 54.270 53.050 0.112 0.000 0.727 442 N CB -1.069 37.574 38.487 0.259 0.000 0.950 442 N HN 0.532 nan 8.380 nan 0.000 0.541 443 G N -2.197 106.516 108.800 -0.144 0.000 2.352 443 G HA2 0.268 4.243 3.960 0.024 0.000 0.283 443 G HA3 0.268 4.243 3.960 0.024 0.000 0.283 443 G C -1.304 173.478 174.900 -0.197 0.000 1.308 443 G CA -0.480 44.626 45.100 0.009 0.000 0.892 443 G HN 0.263 nan 8.290 nan 0.000 0.504 444 L N 0.826 121.992 121.223 -0.096 0.000 2.360 444 L HA 0.726 5.081 4.340 0.024 0.000 0.271 444 L C 0.633 177.418 176.870 -0.142 0.000 1.057 444 L CA -0.758 54.001 54.840 -0.135 0.000 0.803 444 L CB 1.599 43.629 42.059 -0.049 0.000 1.207 444 L HN 0.945 nan 8.230 nan 0.000 0.445 445 E N 0.000 120.136 120.200 -0.107 0.000 2.725 445 E HA 0.000 4.364 4.350 0.024 0.000 0.291 445 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 445 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440