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 2j77_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 XXXIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPXXXAKVSF 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 0.000 175.873 176.094 -0.368 0.000 1.182 3 V CA 0.000 62.183 62.300 -0.196 0.000 1.235 3 V CB 0.000 31.749 31.823 -0.124 0.000 1.184 4 K N 2.487 122.600 120.400 -0.478 0.000 2.575 4 K HA 0.529 4.860 4.320 0.020 0.000 0.236 4 K C -0.795 175.533 176.600 -0.454 0.000 0.976 4 K CA -0.574 55.124 56.287 -0.981 0.000 0.985 4 K CB 2.142 33.795 32.500 -1.410 0.000 1.198 4 K HN 0.739 nan 8.250 nan 0.000 0.464 5 K N 2.154 122.477 120.400 -0.129 0.000 2.143 5 K HA 0.360 4.691 4.320 0.020 0.000 0.272 5 K C -0.709 176.075 176.600 0.308 0.000 1.001 5 K CA -0.515 55.866 56.287 0.156 0.000 0.915 5 K CB 0.641 33.210 32.500 0.116 0.000 1.047 5 K HN 0.155 nan 8.250 nan 0.000 0.458 6 F N 3.125 123.159 119.950 0.139 0.000 2.380 6 F HA 0.347 4.886 4.527 0.020 0.000 0.321 6 F C -1.585 174.228 175.800 0.022 0.000 1.103 6 F CA -2.164 55.829 58.000 -0.013 0.000 1.067 6 F CB 0.287 39.033 39.000 -0.424 0.000 1.265 6 F HN 0.451 nan 8.300 nan 0.000 0.517 7 P HA -0.030 nan 4.420 nan 0.000 0.269 7 P C -0.751 176.673 177.300 0.206 0.000 1.217 7 P CA -0.235 62.951 63.100 0.143 0.000 0.783 7 P CB 0.344 32.126 31.700 0.137 0.000 0.898 8 E N 0.925 121.215 120.200 0.151 0.000 2.414 8 E HA 0.198 4.560 4.350 0.020 0.000 0.263 8 E C 1.046 177.738 176.600 0.153 0.000 1.000 8 E CA 0.708 57.195 56.400 0.146 0.000 0.914 8 E CB -0.476 29.285 29.700 0.101 0.000 0.948 8 E HN 0.737 nan 8.360 nan 0.000 0.444 9 G N 4.013 112.908 108.800 0.159 0.000 2.179 9 G HA2 -0.343 3.629 3.960 0.020 0.000 0.260 9 G HA3 -0.343 3.629 3.960 0.020 0.000 0.260 9 G C 0.111 175.087 174.900 0.126 0.000 0.977 9 G CA 0.137 45.315 45.100 0.130 0.000 0.641 9 G HN 0.624 nan 8.290 nan 0.000 0.533 10 F N 0.612 120.567 119.950 0.007 0.000 2.629 10 F HA 0.403 4.941 4.527 0.019 0.000 0.377 10 F C 0.610 176.274 175.800 -0.228 0.000 1.101 10 F CA -0.307 57.621 58.000 -0.120 0.000 1.301 10 F CB 0.436 39.357 39.000 -0.131 0.000 1.062 10 F HN 0.086 nan 8.300 nan 0.000 0.583 11 L N 8.029 128.704 121.223 -0.913 0.000 2.259 11 L HA 0.283 4.635 4.340 0.020 0.000 0.288 11 L C -1.561 174.846 176.870 -0.772 0.000 1.051 11 L CA -0.448 54.034 54.840 -0.597 0.000 0.824 11 L CB -0.000 41.832 42.059 -0.378 0.000 1.206 11 L HN 0.539 nan 8.230 nan 0.000 0.429 12 W N 4.670 125.811 121.300 -0.265 0.000 2.331 12 W HA 0.667 5.337 4.660 0.018 0.000 0.306 12 W C 0.713 177.062 176.519 -0.284 0.000 1.162 12 W CA -0.333 56.906 57.345 -0.176 0.000 1.232 12 W CB 1.525 30.902 29.460 -0.138 0.000 1.235 12 W HN 0.701 nan 8.180 nan 0.000 0.479 13 G N 1.155 109.803 108.800 -0.253 0.000 2.730 13 G HA2 0.746 4.718 3.960 0.020 0.000 0.289 13 G HA3 0.746 4.718 3.960 0.020 0.000 0.289 13 G C -1.184 173.806 174.900 0.150 0.000 1.341 13 G CA -0.938 43.952 45.100 -0.350 0.000 0.932 13 G HN 0.597 nan 8.290 nan 0.000 0.481 14 V N -3.149 116.970 119.914 0.341 0.000 3.001 14 V HA 0.979 5.111 4.120 0.020 0.000 0.314 14 V C -0.081 176.292 176.094 0.464 0.000 1.099 14 V CA -0.848 61.653 62.300 0.336 0.000 0.989 14 V CB 1.383 33.333 31.823 0.212 0.000 1.040 14 V HN 1.726 nan 8.190 nan 0.000 0.434 15 A N 1.847 124.816 122.820 0.249 0.000 2.414 15 A HA 1.008 5.340 4.320 0.020 0.000 0.306 15 A C -0.110 177.357 177.584 -0.195 0.000 1.054 15 A CA 0.010 52.137 52.037 0.149 0.000 0.724 15 A CB 1.866 21.041 19.000 0.292 0.000 1.267 15 A HN 1.838 nan 8.150 nan 0.000 0.418 16 T N -1.690 112.776 114.554 -0.147 0.000 2.716 16 T HA 0.917 5.279 4.350 0.020 0.000 0.286 16 T C -0.370 174.303 174.700 -0.045 0.000 1.052 16 T CA -0.229 61.673 62.100 -0.329 0.000 1.024 16 T CB 1.640 70.421 68.868 -0.144 0.000 1.349 16 T HN 2.191 nan 8.240 nan 0.000 0.525 17 A N 0.421 123.191 122.820 -0.082 0.000 2.486 17 A HA 0.708 5.040 4.320 0.020 0.000 0.300 17 A C 1.141 178.712 177.584 -0.022 0.000 1.048 17 A CA -0.131 51.785 52.037 -0.201 0.000 0.696 17 A CB 1.337 19.843 19.000 -0.824 0.000 1.278 17 A HN 1.456 nan 8.150 nan 0.000 0.405 18 S N 1.239 117.017 115.700 0.131 0.000 2.369 18 S HA -0.325 4.156 4.470 0.020 0.000 0.225 18 S C 1.680 176.409 174.600 0.215 0.000 1.043 18 S CA 2.304 60.676 58.200 0.286 0.000 1.074 18 S CB -0.929 62.523 63.200 0.419 0.000 0.962 18 S HN 1.075 nan 8.310 nan 0.000 0.433 19 Y N 2.620 122.983 120.300 0.106 0.000 2.352 19 Y HA -0.010 4.542 4.550 0.004 0.000 0.292 19 Y C 2.655 178.463 175.900 -0.153 0.000 1.136 19 Y CA 1.552 59.673 58.100 0.034 0.000 1.227 19 Y CB -0.433 38.119 38.460 0.153 0.000 0.991 19 Y HN 0.390 nan 8.280 nan 0.000 0.545 20 Q N -0.445 119.219 119.800 -0.226 0.000 2.230 20 Q HA -0.061 4.291 4.340 0.020 0.000 0.202 20 Q C 1.997 177.918 176.000 -0.132 0.000 0.963 20 Q CA 1.793 57.418 55.803 -0.298 0.000 0.866 20 Q CB 0.050 28.560 28.738 -0.380 0.000 0.931 20 Q HN 0.752 nan 8.270 nan 0.000 0.452 21 I N -3.958 116.565 120.570 -0.078 0.000 4.124 21 I HA 0.138 4.320 4.170 0.020 0.000 0.311 21 I C 1.535 177.717 176.117 0.108 0.000 1.259 21 I CA 0.113 61.420 61.300 0.011 0.000 1.315 21 I CB 0.153 38.116 38.000 -0.062 0.000 1.223 21 I HN -0.112 nan 8.210 nan 0.000 0.441 22 E N 2.343 122.617 120.200 0.122 0.000 2.047 22 E HA 0.147 4.509 4.350 0.020 0.000 0.191 22 E C 1.393 178.062 176.600 0.116 0.000 0.987 22 E CA 1.032 57.575 56.400 0.239 0.000 0.799 22 E CB -0.273 29.588 29.700 0.267 0.000 0.752 22 E HN 0.663 nan 8.360 nan 0.000 0.449 23 G N 0.440 109.211 108.800 -0.048 0.000 2.752 23 G HA2 -0.332 3.639 3.960 0.020 0.000 0.234 23 G HA3 -0.332 3.639 3.960 0.020 0.000 0.234 23 G C 0.104 174.918 174.900 -0.143 0.000 1.367 23 G CA -0.187 44.857 45.100 -0.093 0.000 0.879 23 G HN 0.320 nan 8.290 nan 0.000 0.563 24 S N -0.255 115.353 115.700 -0.154 0.000 3.550 24 S HA -0.166 4.316 4.470 0.020 0.000 0.372 24 S C -0.412 173.977 174.600 -0.351 0.000 0.966 24 S CA 1.378 59.408 58.200 -0.283 0.000 1.229 24 S CB -0.765 62.167 63.200 -0.447 0.000 0.917 24 S HN 1.003 nan 8.310 nan 0.000 0.496 25 P HA -0.029 nan 4.420 nan 0.000 0.222 25 P C 0.766 177.961 177.300 -0.174 0.000 1.147 25 P CA 0.926 63.974 63.100 -0.087 0.000 0.790 25 P CB 0.022 31.799 31.700 0.128 0.000 0.780 26 L N -1.889 119.202 121.223 -0.220 0.000 2.959 26 L HA 0.381 4.733 4.340 0.020 0.000 0.259 26 L C 1.024 177.781 176.870 -0.190 0.000 1.185 26 L CA -0.628 54.085 54.840 -0.211 0.000 0.998 26 L CB -0.005 41.916 42.059 -0.230 0.000 1.337 26 L HN -0.191 nan 8.230 nan 0.000 0.555 27 A N -0.029 122.626 122.820 -0.276 0.000 2.445 27 A HA 0.181 4.512 4.320 0.020 0.000 0.242 27 A C 0.481 177.972 177.584 -0.155 0.000 1.075 27 A CA -0.025 51.862 52.037 -0.249 0.000 0.777 27 A CB 0.021 18.756 19.000 -0.442 0.000 1.013 27 A HN 0.508 nan 8.150 nan 0.000 0.493 28 D N 0.555 120.929 120.400 -0.044 0.000 2.689 28 D HA -0.197 4.455 4.640 0.020 0.000 0.237 28 D C 1.017 177.327 176.300 0.018 0.000 1.148 28 D CA 2.254 56.268 54.000 0.023 0.000 0.656 28 D CB -1.480 39.381 40.800 0.102 0.000 1.050 28 D HN 1.924 nan 8.370 nan 0.000 0.426 29 G N -1.316 107.479 108.800 -0.008 0.000 2.179 29 G HA2 -0.179 3.792 3.960 0.020 0.000 0.260 29 G HA3 -0.179 3.792 3.960 0.020 0.000 0.260 29 G C 0.573 175.472 174.900 -0.002 0.000 0.977 29 G CA 0.717 45.818 45.100 0.001 0.000 0.641 29 G HN 1.288 nan 8.290 nan 0.000 0.533 30 A N 0.342 123.150 122.820 -0.021 0.000 2.531 30 A HA 0.605 4.937 4.320 0.020 0.000 0.236 30 A C 1.239 178.803 177.584 -0.033 0.000 1.062 30 A CA 1.111 53.143 52.037 -0.008 0.000 0.760 30 A CB 0.311 19.288 19.000 -0.038 0.000 0.995 30 A HN 1.806 nan 8.150 nan 0.000 0.501 31 G N 1.119 109.914 108.800 -0.009 0.000 2.507 31 G HA2 0.484 4.455 3.960 0.020 0.000 0.271 31 G HA3 0.484 4.455 3.960 0.020 0.000 0.271 31 G C 0.245 175.118 174.900 -0.045 0.000 1.189 31 G CA -0.879 44.203 45.100 -0.031 0.000 0.859 31 G HN 0.769 nan 8.290 nan 0.000 0.542 32 M N 1.096 120.650 119.600 -0.077 0.000 2.252 32 M HA 0.149 4.641 4.480 0.020 0.000 0.329 32 M C 0.968 177.311 176.300 0.071 0.000 1.101 32 M CA 0.191 55.437 55.300 -0.089 0.000 1.117 32 M CB 0.647 33.149 32.600 -0.163 0.000 1.563 32 M HN 0.621 nan 8.290 nan 0.000 0.445 33 S N 2.434 118.214 115.700 0.133 0.000 2.681 33 S HA 0.468 4.950 4.470 0.020 0.000 0.299 33 S C 0.913 175.654 174.600 0.234 0.000 1.113 33 S CA -1.034 57.283 58.200 0.194 0.000 1.013 33 S CB 0.906 64.245 63.200 0.231 0.000 1.076 33 S HN 0.807 nan 8.310 nan 0.000 0.534 34 I N -2.673 118.042 120.570 0.240 0.000 2.567 34 I HA 0.021 4.203 4.170 0.020 0.000 0.257 34 I C 1.526 177.652 176.117 0.016 0.000 1.184 34 I CA 0.946 62.357 61.300 0.184 0.000 1.451 34 I CB -0.349 37.703 38.000 0.086 0.000 1.089 34 I HN 0.644 nan 8.210 nan 0.000 0.441 35 W N 0.859 122.160 121.300 0.001 0.000 2.518 35 W HA -0.034 4.612 4.660 -0.023 0.000 0.273 35 W C 2.646 179.077 176.519 -0.147 0.000 1.247 35 W CA 1.386 58.634 57.345 -0.161 0.000 1.288 35 W CB -0.334 28.796 29.460 -0.551 0.000 1.107 35 W HN 0.268 nan 8.180 nan 0.000 0.586 36 H N 0.044 119.143 119.070 0.048 0.000 2.290 36 H HA -0.211 4.360 4.556 0.026 0.000 0.298 36 H C 2.419 177.862 175.328 0.192 0.000 1.087 36 H CA 3.209 59.393 56.048 0.226 0.000 1.291 36 H CB -0.405 29.431 29.762 0.123 0.000 1.369 36 H HN 0.008 nan 8.280 nan 0.000 0.492 37 T N -2.251 112.345 114.554 0.071 0.000 2.857 37 T HA -0.171 4.191 4.350 0.020 0.000 0.266 37 T C 2.026 176.736 174.700 0.017 0.000 1.048 37 T CA 1.112 63.169 62.100 -0.072 0.000 1.139 37 T CB -0.843 67.852 68.868 -0.288 0.000 0.874 37 T HN 0.290 nan 8.240 nan 0.000 0.455 38 F N 3.279 123.156 119.950 -0.120 0.000 2.102 38 F HA -0.082 4.449 4.527 0.006 0.000 0.298 38 F C 2.764 178.522 175.800 -0.070 0.000 1.105 38 F CA 1.780 59.667 58.000 -0.187 0.000 1.239 38 F CB -0.535 38.155 39.000 -0.517 0.000 0.991 38 F HN 0.340 nan 8.300 nan 0.000 0.474 39 S N -1.565 114.209 115.700 0.123 0.000 2.453 39 S HA -0.168 4.314 4.470 0.020 0.000 0.231 39 S C 1.737 176.266 174.600 -0.118 0.000 1.005 39 S CA 0.992 59.261 58.200 0.114 0.000 0.949 39 S CB -0.977 62.460 63.200 0.395 0.000 0.774 39 S HN 0.551 nan 8.310 nan 0.000 0.510 40 H N 1.208 120.197 119.070 -0.135 0.000 2.543 40 H HA 0.202 4.779 4.556 0.035 0.000 0.269 40 H C -0.190 175.049 175.328 -0.148 0.000 1.005 40 H CA 0.552 56.498 56.048 -0.170 0.000 1.146 40 H CB 0.025 29.616 29.762 -0.285 0.000 1.353 40 H HN 0.379 nan 8.280 nan 0.000 0.595 41 T N 3.413 117.900 114.554 -0.112 0.000 2.744 41 T HA 0.205 4.567 4.350 0.020 0.000 0.291 41 T C -2.318 172.283 174.700 -0.166 0.000 0.957 41 T CA -1.427 60.588 62.100 -0.142 0.000 1.002 41 T CB 1.716 70.465 68.868 -0.199 0.000 0.919 41 T HN 0.066 nan 8.240 nan 0.000 0.468 42 P HA 0.225 nan 4.420 nan 0.000 0.264 42 P C 1.081 178.320 177.300 -0.102 0.000 1.183 42 P CA 0.851 63.900 63.100 -0.086 0.000 0.763 42 P CB 0.341 32.010 31.700 -0.051 0.000 0.807 43 G N 2.843 111.593 108.800 -0.084 0.000 2.195 43 G HA2 -0.268 3.704 3.960 0.020 0.000 0.246 43 G HA3 -0.268 3.704 3.960 0.020 0.000 0.246 43 G C 1.166 176.008 174.900 -0.097 0.000 0.984 43 G CA 0.052 45.110 45.100 -0.070 0.000 0.633 43 G HN 0.482 nan 8.290 nan 0.000 0.525 44 N N -0.370 118.211 118.700 -0.200 0.000 2.368 44 N HA 0.222 4.974 4.740 0.020 0.000 0.176 44 N C 0.568 176.050 175.510 -0.047 0.000 1.021 44 N CA 1.300 54.159 53.050 -0.318 0.000 0.888 44 N CB 0.477 38.334 38.487 -1.049 0.000 0.995 44 N HN 0.414 nan 8.380 nan 0.000 0.437 45 V N 1.121 121.045 119.914 0.016 0.000 2.656 45 V HA 0.214 4.346 4.120 0.020 0.000 0.307 45 V C 0.180 176.324 176.094 0.083 0.000 1.051 45 V CA -1.304 61.084 62.300 0.148 0.000 0.893 45 V CB 2.511 34.502 31.823 0.281 0.000 0.999 45 V HN -0.036 nan 8.190 nan 0.000 0.426 46 K N 3.797 124.240 120.400 0.073 0.000 2.550 46 K HA -0.043 4.289 4.320 0.020 0.000 0.280 46 K C 0.938 177.564 176.600 0.044 0.000 0.987 46 K CA 0.749 57.062 56.287 0.043 0.000 1.048 46 K CB -0.011 32.504 32.500 0.024 0.000 0.879 46 K HN 0.788 nan 8.250 nan 0.000 0.491 47 N N 2.318 121.040 118.700 0.037 0.000 2.713 47 N HA -0.224 4.527 4.740 0.020 0.000 0.251 47 N C 0.474 176.008 175.510 0.040 0.000 1.117 47 N CA 1.340 54.413 53.050 0.039 0.000 0.770 47 N CB -1.473 37.043 38.487 0.049 0.000 1.137 47 N HN 1.003 nan 8.380 nan 0.000 0.566 48 G N -0.280 108.540 108.800 0.034 0.000 2.179 48 G HA2 -0.314 3.658 3.960 0.020 0.000 0.257 48 G HA3 -0.314 3.658 3.960 0.020 0.000 0.257 48 G C -0.247 174.678 174.900 0.041 0.000 1.010 48 G CA 0.562 45.671 45.100 0.016 0.000 0.736 48 G HN 0.512 nan 8.290 nan 0.000 0.513 49 D N 0.639 121.110 120.400 0.119 0.000 2.399 49 D HA 0.521 5.172 4.640 0.020 0.000 0.241 49 D C 1.156 177.617 176.300 0.269 0.000 1.133 49 D CA 1.295 55.431 54.000 0.228 0.000 0.890 49 D CB 1.194 42.150 40.800 0.260 0.000 1.201 49 D HN 0.573 nan 8.370 nan 0.000 0.432 50 T N -2.466 112.184 114.554 0.159 0.000 2.831 50 T HA 0.608 4.970 4.350 0.020 0.000 0.287 50 T C 0.848 175.302 174.700 -0.410 0.000 1.070 50 T CA -0.853 61.186 62.100 -0.102 0.000 1.010 50 T CB 1.532 70.234 68.868 -0.277 0.000 1.264 50 T HN 0.164 nan 8.240 nan 0.000 0.532 51 G N -0.212 108.190 108.800 -0.664 0.000 3.383 51 G HA2 0.193 4.165 3.960 0.020 0.000 0.251 51 G HA3 0.193 4.165 3.960 0.020 0.000 0.251 51 G C 0.447 175.101 174.900 -0.410 0.000 1.203 51 G CA -0.198 44.314 45.100 -0.981 0.000 0.852 51 G HN 0.725 nan 8.290 nan 0.000 0.531 52 D N 0.217 120.555 120.400 -0.103 0.000 2.149 52 D HA -0.103 4.549 4.640 0.020 0.000 0.198 52 D C 2.375 178.646 176.300 -0.049 0.000 0.990 52 D CA 1.005 55.015 54.000 0.016 0.000 0.839 52 D CB 0.326 41.187 40.800 0.101 0.000 0.948 52 D HN 0.292 nan 8.370 nan 0.000 0.460 53 V N -0.711 119.159 119.914 -0.074 0.000 2.996 53 V HA 0.361 4.493 4.120 0.020 0.000 0.235 53 V C 1.349 177.407 176.094 -0.059 0.000 1.205 53 V CA 0.559 62.820 62.300 -0.065 0.000 1.225 53 V CB -0.173 31.605 31.823 -0.074 0.000 0.995 53 V HN 0.296 nan 8.190 nan 0.000 0.484 54 A N 0.305 123.077 122.820 -0.080 0.000 5.395 54 A HA -0.394 3.938 4.320 0.020 0.000 0.324 54 A C 1.445 179.084 177.584 0.092 0.000 1.813 54 A CA 2.024 54.085 52.037 0.040 0.000 0.714 54 A CB -2.002 17.015 19.000 0.028 0.000 1.374 54 A HN 0.675 nan 8.150 nan 0.000 0.390 55 C N 0.079 119.485 119.300 0.176 0.000 2.613 55 C HA 0.434 4.905 4.460 0.020 0.000 0.273 55 C C 1.024 176.099 174.990 0.142 0.000 1.304 55 C CA 0.938 60.065 59.018 0.182 0.000 1.702 55 C CB -1.457 26.375 27.740 0.154 0.000 1.792 55 C HN 1.037 nan 8.230 nan 0.000 0.588 56 D N 0.382 120.856 120.400 0.123 0.000 2.737 56 D HA -0.278 4.374 4.640 0.020 0.000 0.233 56 D C 0.712 177.128 176.300 0.194 0.000 1.155 56 D CA 1.017 55.093 54.000 0.127 0.000 0.667 56 D CB -1.380 39.467 40.800 0.077 0.000 1.060 56 D HN 0.763 nan 8.370 nan 0.000 0.427 57 H N -1.403 117.763 119.070 0.161 0.000 2.491 57 H HA -0.104 4.464 4.556 0.020 0.000 0.290 57 H C 1.682 177.236 175.328 0.377 0.000 1.050 57 H CA 1.825 58.009 56.048 0.228 0.000 1.309 57 H CB -0.186 29.709 29.762 0.222 0.000 1.392 57 H HN 0.473 nan 8.280 nan 0.000 0.554 58 Y N 0.516 120.933 120.300 0.195 0.000 2.256 58 Y HA -0.214 4.348 4.550 0.020 0.000 0.288 58 Y C 1.580 177.601 175.900 0.202 0.000 1.155 58 Y CA 1.882 60.004 58.100 0.037 0.000 1.203 58 Y CB -0.021 38.308 38.460 -0.219 0.000 0.980 58 Y HN 0.355 nan 8.280 nan 0.000 0.530 59 N N -0.776 118.029 118.700 0.175 0.000 2.414 59 N HA 0.067 4.819 4.740 0.020 0.000 0.177 59 N C 1.001 176.495 175.510 -0.026 0.000 1.062 59 N CA 0.444 53.552 53.050 0.097 0.000 0.890 59 N CB 0.118 38.651 38.487 0.076 0.000 1.070 59 N HN 0.365 nan 8.380 nan 0.000 0.454 60 R N 0.837 121.306 120.500 -0.051 0.000 2.427 60 R HA 0.122 4.474 4.340 0.020 0.000 0.262 60 R C 1.654 177.764 176.300 -0.316 0.000 0.943 60 R CA -0.264 55.727 56.100 -0.182 0.000 1.081 60 R CB -0.054 30.208 30.300 -0.063 0.000 1.166 60 R HN 0.350 nan 8.270 nan 0.000 0.534 61 W N 1.667 122.706 121.300 -0.435 0.000 2.321 61 W HA -0.224 4.446 4.660 0.017 0.000 0.306 61 W C 1.156 177.489 176.519 -0.311 0.000 1.217 61 W CA 0.910 57.850 57.345 -0.675 0.000 1.257 61 W CB -0.696 28.329 29.460 -0.726 0.000 1.145 61 W HN 0.015 nan 8.180 nan 0.000 0.509 62 K N 1.274 120.973 120.400 -1.167 0.000 2.026 62 K HA -0.263 4.069 4.320 0.020 0.000 0.208 62 K C 2.324 178.658 176.600 -0.444 0.000 1.048 62 K CA 2.097 57.802 56.287 -0.970 0.000 0.929 62 K CB -0.498 31.231 32.500 -1.285 0.000 0.713 62 K HN 0.201 nan 8.250 nan 0.000 0.439 63 E N 0.648 120.613 120.200 -0.391 0.000 2.065 63 E HA -0.270 4.092 4.350 0.020 0.000 0.201 63 E C 1.409 177.919 176.600 -0.150 0.000 1.016 63 E CA 2.109 58.375 56.400 -0.223 0.000 0.818 63 E CB -0.088 29.504 29.700 -0.180 0.000 0.749 63 E HN 0.293 nan 8.360 nan 0.000 0.453 64 D N 0.389 120.723 120.400 -0.109 0.000 2.123 64 D HA -0.162 4.490 4.640 0.020 0.000 0.196 64 D C 2.128 178.359 176.300 -0.114 0.000 0.992 64 D CA 1.227 55.199 54.000 -0.047 0.000 0.833 64 D CB -0.249 40.630 40.800 0.131 0.000 0.954 64 D HN 0.367 nan 8.370 nan 0.000 0.455 65 I N 1.022 121.522 120.570 -0.117 0.000 2.202 65 I HA -0.218 3.964 4.170 0.020 0.000 0.242 65 I C 2.247 178.296 176.117 -0.114 0.000 1.091 65 I CA 1.002 62.213 61.300 -0.148 0.000 1.368 65 I CB -0.263 37.696 38.000 -0.069 0.000 1.058 65 I HN -0.043 nan 8.210 nan 0.000 0.410 66 E N 0.965 121.099 120.200 -0.111 0.000 2.130 66 E HA -0.248 4.114 4.350 0.020 0.000 0.196 66 E C 2.236 178.793 176.600 -0.073 0.000 0.998 66 E CA 1.402 57.748 56.400 -0.090 0.000 0.806 66 E CB -0.162 29.474 29.700 -0.107 0.000 0.738 66 E HN 0.526 nan 8.360 nan 0.000 0.459 67 I N 0.712 121.233 120.570 -0.082 0.000 2.226 67 I HA -0.273 3.909 4.170 0.020 0.000 0.245 67 I C 2.303 178.385 176.117 -0.058 0.000 1.100 67 I CA 0.989 62.249 61.300 -0.066 0.000 1.374 67 I CB -0.268 37.687 38.000 -0.075 0.000 1.057 67 I HN 0.119 nan 8.210 nan 0.000 0.413 68 I N 0.621 121.139 120.570 -0.087 0.000 2.142 68 I HA -0.317 3.865 4.170 0.020 0.000 0.240 68 I C 2.654 178.754 176.117 -0.029 0.000 1.078 68 I CA 1.580 62.841 61.300 -0.066 0.000 1.343 68 I CB -0.523 37.396 38.000 -0.134 0.000 1.046 68 I HN 0.283 nan 8.210 nan 0.000 0.405 69 E N 1.663 121.842 120.200 -0.035 0.000 2.033 69 E HA -0.357 4.004 4.350 0.020 0.000 0.199 69 E C 2.189 178.781 176.600 -0.014 0.000 1.011 69 E CA 2.127 58.516 56.400 -0.018 0.000 0.815 69 E CB -0.081 29.605 29.700 -0.023 0.000 0.755 69 E HN 0.258 nan 8.360 nan 0.000 0.451 70 K N 0.250 120.640 120.400 -0.017 0.000 2.160 70 K HA -0.136 4.196 4.320 0.020 0.000 0.206 70 K C 2.036 178.642 176.600 0.010 0.000 1.047 70 K CA 1.365 57.650 56.287 -0.003 0.000 0.930 70 K CB -0.147 32.353 32.500 0.000 0.000 0.720 70 K HN 0.227 nan 8.250 nan 0.000 0.450 71 L N -0.607 120.621 121.223 0.007 0.000 2.554 71 L HA 0.112 4.464 4.340 0.020 0.000 0.226 71 L C 1.203 178.059 176.870 -0.024 0.000 1.137 71 L CA 0.488 55.336 54.840 0.013 0.000 0.863 71 L CB -0.264 41.813 42.059 0.030 0.000 0.985 71 L HN 0.607 nan 8.230 nan 0.000 0.451 72 G N 0.485 109.272 108.800 -0.021 0.000 2.168 72 G HA2 -0.268 3.704 3.960 0.020 0.000 0.257 72 G HA3 -0.268 3.704 3.960 0.020 0.000 0.257 72 G C 0.319 175.197 174.900 -0.038 0.000 0.997 72 G CA 0.215 45.294 45.100 -0.034 0.000 0.708 72 G HN 0.142 nan 8.290 nan 0.000 0.520 73 V N 0.439 120.348 119.914 -0.007 0.000 2.585 73 V HA 0.134 4.266 4.120 0.020 0.000 0.296 73 V C 1.627 177.758 176.094 0.061 0.000 1.035 73 V CA 1.056 63.378 62.300 0.038 0.000 1.084 73 V CB 1.322 33.221 31.823 0.126 0.000 0.953 73 V HN 0.451 nan 8.190 nan 0.000 0.483 74 K N 3.270 123.715 120.400 0.074 0.000 2.323 74 K HA 0.389 4.720 4.320 0.020 0.000 0.197 74 K C 0.454 177.107 176.600 0.087 0.000 1.043 74 K CA 0.718 57.050 56.287 0.075 0.000 0.997 74 K CB 0.595 33.145 32.500 0.083 0.000 0.807 74 K HN 0.716 nan 8.250 nan 0.000 0.497 75 A N 0.951 123.813 122.820 0.071 0.000 2.475 75 A HA 0.498 4.830 4.320 0.020 0.000 0.301 75 A C -2.033 175.759 177.584 0.347 0.000 1.059 75 A CA -0.596 51.532 52.037 0.152 0.000 0.710 75 A CB 1.143 20.092 19.000 -0.085 0.000 1.288 75 A HN 0.171 nan 8.150 nan 0.000 0.408 76 Y N 1.788 122.285 120.300 0.328 0.000 2.326 76 Y HA 0.562 5.123 4.550 0.018 0.000 0.329 76 Y C 0.026 176.200 175.900 0.456 0.000 0.973 76 Y CA -0.970 57.349 58.100 0.364 0.000 1.162 76 Y CB 1.197 39.808 38.460 0.251 0.000 1.147 76 Y HN 0.758 nan 8.280 nan 0.000 0.456 77 R N 7.311 127.902 120.500 0.152 0.000 2.202 77 R HA 0.490 4.842 4.340 0.020 0.000 0.334 77 R C -1.628 174.411 176.300 -0.434 0.000 1.036 77 R CA -0.222 55.725 56.100 -0.255 0.000 0.878 77 R CB 0.149 30.091 30.300 -0.597 0.000 1.067 77 R HN 0.585 nan 8.270 nan 0.000 0.457 78 F N 0.887 120.468 119.950 -0.615 0.000 2.629 78 F HA 0.611 5.149 4.527 0.017 0.000 0.316 78 F C -0.977 174.685 175.800 -0.231 0.000 1.081 78 F CA -1.136 56.549 58.000 -0.524 0.000 0.954 78 F CB 1.359 39.920 39.000 -0.731 0.000 1.337 78 F HN 0.394 nan 8.300 nan 0.000 0.474 79 S N 1.479 117.169 115.700 -0.018 0.000 2.664 79 S HA 0.807 5.289 4.470 0.020 0.000 0.304 79 S C -0.956 173.679 174.600 0.058 0.000 1.099 79 S CA -0.737 57.439 58.200 -0.040 0.000 1.003 79 S CB 1.522 64.778 63.200 0.093 0.000 1.092 79 S HN 0.733 nan 8.310 nan 0.000 0.525 80 I N 1.985 122.532 120.570 -0.039 0.000 2.377 80 I HA 0.302 4.484 4.170 0.020 0.000 0.293 80 I C 0.357 176.624 176.117 0.251 0.000 0.987 80 I CA -0.531 60.661 61.300 -0.180 0.000 1.185 80 I CB 1.979 39.785 38.000 -0.323 0.000 1.341 80 I HN 0.757 nan 8.210 nan 0.000 0.455 81 S N 6.421 122.361 115.700 0.400 0.000 2.414 81 S HA -0.019 4.463 4.470 0.020 0.000 0.290 81 S C 0.895 175.788 174.600 0.488 0.000 1.160 81 S CA -0.334 58.161 58.200 0.492 0.000 1.069 81 S CB 0.073 63.587 63.200 0.523 0.000 1.012 81 S HN 0.692 nan 8.310 nan 0.000 0.510 82 W N 7.557 128.975 121.300 0.197 0.000 2.304 82 W HA -0.069 4.602 4.660 0.018 0.000 0.315 82 W C -1.406 175.062 176.519 -0.084 0.000 1.233 82 W CA 1.429 58.636 57.345 -0.230 0.000 1.261 82 W CB -1.771 27.453 29.460 -0.393 0.000 1.150 82 W HN 0.616 nan 8.180 nan 0.000 0.494 83 P HA -0.133 nan 4.420 nan 0.000 0.223 83 P C 1.500 178.908 177.300 0.180 0.000 1.151 83 P CA 1.693 64.875 63.100 0.136 0.000 0.787 83 P CB -0.308 31.442 31.700 0.083 0.000 0.788 84 R N -0.653 120.009 120.500 0.270 0.000 2.115 84 R HA -0.031 4.321 4.340 0.020 0.000 0.230 84 R C 2.077 178.557 176.300 0.301 0.000 1.111 84 R CA 1.000 57.268 56.100 0.279 0.000 0.976 84 R CB -0.450 30.095 30.300 0.409 0.000 0.870 84 R HN 0.227 nan 8.270 nan 0.000 0.445 85 I N 0.231 121.011 120.570 0.351 0.000 2.385 85 I HA -0.029 4.153 4.170 0.020 0.000 0.244 85 I C 0.720 176.982 176.117 0.241 0.000 1.089 85 I CA 0.929 62.428 61.300 0.332 0.000 1.410 85 I CB -0.426 37.826 38.000 0.419 0.000 1.117 85 I HN 0.000 nan 8.210 nan 0.000 0.429 86 L N 1.515 122.885 121.223 0.246 0.000 2.417 86 L HA 0.322 4.674 4.340 0.020 0.000 0.259 86 L C -1.821 175.102 176.870 0.088 0.000 1.023 86 L CA -1.041 53.905 54.840 0.176 0.000 0.901 86 L CB 1.483 43.688 42.059 0.242 0.000 1.227 86 L HN -0.143 nan 8.230 nan 0.000 0.454 87 P HA -0.143 nan 4.420 nan 0.000 0.219 87 P C 0.539 177.806 177.300 -0.055 0.000 1.146 87 P CA 1.177 64.281 63.100 0.007 0.000 0.808 87 P CB 0.313 32.021 31.700 0.012 0.000 0.779 88 E N -1.639 118.516 120.200 -0.076 0.000 2.465 88 E HA 0.229 4.591 4.350 0.020 0.000 0.195 88 E C 1.542 177.992 176.600 -0.251 0.000 1.028 88 E CA 0.534 56.844 56.400 -0.149 0.000 0.899 88 E CB -0.320 29.304 29.700 -0.127 0.000 1.032 88 E HN 0.215 nan 8.360 nan 0.000 0.468 89 G N 1.825 110.482 108.800 -0.239 0.000 2.498 89 G HA2 -0.326 3.646 3.960 0.020 0.000 0.229 89 G HA3 -0.326 3.646 3.960 0.020 0.000 0.229 89 G C 0.715 175.629 174.900 0.023 0.000 1.156 89 G CA 0.739 45.630 45.100 -0.348 0.000 0.680 89 G HN 0.527 nan 8.290 nan 0.000 0.512 90 T N -2.767 111.738 114.554 -0.083 0.000 2.901 90 T HA 0.829 5.190 4.350 0.020 0.000 0.293 90 T C 1.233 175.931 174.700 -0.004 0.000 1.084 90 T CA 0.869 62.976 62.100 0.013 0.000 1.008 90 T CB 1.965 70.797 68.868 -0.061 0.000 1.170 90 T HN 2.348 nan 8.240 nan 0.000 0.509 91 G N 1.808 110.626 108.800 0.030 0.000 2.728 91 G HA2 -0.245 3.727 3.960 0.020 0.000 0.269 91 G HA3 -0.245 3.727 3.960 0.020 0.000 0.269 91 G C 0.016 174.933 174.900 0.028 0.000 1.334 91 G CA 0.040 45.150 45.100 0.017 0.000 0.974 91 G HN 1.044 nan 8.290 nan 0.000 0.550 92 R N 0.445 120.956 120.500 0.018 0.000 2.585 92 R HA 0.404 4.756 4.340 0.020 0.000 0.275 92 R C -0.130 176.200 176.300 0.050 0.000 1.018 92 R CA 0.158 56.274 56.100 0.027 0.000 1.072 92 R CB 0.262 30.572 30.300 0.018 0.000 0.953 92 R HN 0.472 nan 8.270 nan 0.000 0.419 93 V N 4.575 124.521 119.914 0.053 0.000 2.427 93 V HA 0.131 4.263 4.120 0.020 0.000 0.286 93 V C -0.121 176.019 176.094 0.076 0.000 1.034 93 V CA -0.800 61.544 62.300 0.073 0.000 0.893 93 V CB 1.484 33.341 31.823 0.056 0.000 0.982 93 V HN 0.775 nan 8.190 nan 0.000 0.452 94 N N 3.251 122.013 118.700 0.105 0.000 2.500 94 N HA 0.154 4.906 4.740 0.020 0.000 0.236 94 N C 0.789 176.375 175.510 0.127 0.000 1.022 94 N CA -0.236 52.878 53.050 0.107 0.000 0.935 94 N CB 1.443 39.999 38.487 0.116 0.000 1.147 94 N HN 0.621 nan 8.380 nan 0.000 0.512 95 Q N 3.388 123.248 119.800 0.100 0.000 2.135 95 Q HA -0.115 4.237 4.340 0.020 0.000 0.204 95 Q C 0.922 177.002 176.000 0.134 0.000 0.981 95 Q CA 1.846 57.712 55.803 0.105 0.000 0.856 95 Q CB 0.116 28.900 28.738 0.076 0.000 0.902 95 Q HN 0.613 nan 8.270 nan 0.000 0.425 96 K N -1.332 119.144 120.400 0.126 0.000 2.211 96 K HA -0.053 4.279 4.320 0.020 0.000 0.203 96 K C 1.906 178.624 176.600 0.197 0.000 1.050 96 K CA 0.948 57.318 56.287 0.139 0.000 0.945 96 K CB -0.300 32.270 32.500 0.117 0.000 0.732 96 K HN 0.381 nan 8.250 nan 0.000 0.451 97 G N 1.421 110.361 108.800 0.233 0.000 2.404 97 G HA2 -0.203 3.769 3.960 0.020 0.000 0.215 97 G HA3 -0.203 3.769 3.960 0.020 0.000 0.215 97 G C 1.472 176.651 174.900 0.464 0.000 1.174 97 G CA 0.397 45.703 45.100 0.344 0.000 0.780 97 G HN 0.082 nan 8.290 nan 0.000 0.537 98 L N 0.505 121.967 121.223 0.399 0.000 2.046 98 L HA -0.067 4.284 4.340 0.020 0.000 0.208 98 L C 2.544 179.663 176.870 0.416 0.000 1.077 98 L CA 1.115 56.245 54.840 0.484 0.000 0.747 98 L CB -0.409 41.803 42.059 0.255 0.000 0.896 98 L HN 0.086 nan 8.230 nan 0.000 0.432 99 D N -0.093 120.454 120.400 0.244 0.000 2.104 99 D HA -0.242 4.410 4.640 0.020 0.000 0.194 99 D C 1.884 178.196 176.300 0.020 0.000 0.994 99 D CA 1.299 55.378 54.000 0.132 0.000 0.830 99 D CB -0.314 40.544 40.800 0.098 0.000 0.959 99 D HN 0.193 nan 8.370 nan 0.000 0.452 100 F N 0.740 120.591 119.950 -0.165 0.000 2.065 100 F HA -0.294 4.244 4.527 0.019 0.000 0.298 100 F C 2.082 177.524 175.800 -0.597 0.000 1.112 100 F CA 1.496 59.205 58.000 -0.485 0.000 1.212 100 F CB -0.665 38.023 39.000 -0.519 0.000 0.975 100 F HN -0.029 nan 8.300 nan 0.000 0.476 101 Y N 0.225 120.383 120.300 -0.236 0.000 2.314 101 Y HA -0.137 4.423 4.550 0.018 0.000 0.293 101 Y C 2.484 178.109 175.900 -0.460 0.000 1.129 101 Y CA 1.213 59.065 58.100 -0.412 0.000 1.201 101 Y CB -1.261 37.096 38.460 -0.172 0.000 0.999 101 Y HN 0.092 nan 8.280 nan 0.000 0.541 102 N N 0.522 119.184 118.700 -0.064 0.000 2.036 102 N HA -0.182 4.570 4.740 0.020 0.000 0.195 102 N C 1.895 177.300 175.510 -0.176 0.000 1.037 102 N CA 1.434 54.478 53.050 -0.010 0.000 0.855 102 N CB -0.336 38.261 38.487 0.184 0.000 1.033 102 N HN 0.356 nan 8.380 nan 0.000 0.423 103 R N 0.430 120.730 120.500 -0.334 0.000 2.091 103 R HA -0.038 4.314 4.340 0.020 0.000 0.238 103 R C 2.375 178.329 176.300 -0.576 0.000 1.136 103 R CA 0.966 56.786 56.100 -0.467 0.000 0.959 103 R CB -0.397 29.478 30.300 -0.708 0.000 0.856 103 R HN 0.275 nan 8.270 nan 0.000 0.437 104 I N 0.537 120.622 120.570 -0.809 0.000 2.179 104 I HA -0.305 3.877 4.170 0.020 0.000 0.242 104 I C 2.279 178.222 176.117 -0.290 0.000 1.088 104 I CA 1.414 62.357 61.300 -0.595 0.000 1.357 104 I CB -0.190 37.343 38.000 -0.780 0.000 1.051 104 I HN 0.129 nan 8.210 nan 0.000 0.409 105 I N 0.472 120.895 120.570 -0.246 0.000 2.142 105 I HA -0.317 3.864 4.170 0.020 0.000 0.240 105 I C 2.087 178.185 176.117 -0.031 0.000 1.078 105 I CA 1.469 62.713 61.300 -0.093 0.000 1.343 105 I CB -0.435 37.499 38.000 -0.111 0.000 1.046 105 I HN 0.220 nan 8.210 nan 0.000 0.405 106 D N 0.244 120.622 120.400 -0.037 0.000 2.117 106 D HA -0.144 4.508 4.640 0.020 0.000 0.197 106 D C 2.235 178.552 176.300 0.028 0.000 0.987 106 D CA 1.574 55.581 54.000 0.011 0.000 0.829 106 D CB -0.389 40.420 40.800 0.016 0.000 0.961 106 D HN 0.282 nan 8.370 nan 0.000 0.460 107 T N 1.140 115.712 114.554 0.030 0.000 2.746 107 T HA -0.077 4.285 4.350 0.020 0.000 0.267 107 T C 2.259 176.991 174.700 0.054 0.000 1.039 107 T CA 0.550 62.695 62.100 0.076 0.000 1.142 107 T CB -0.280 68.700 68.868 0.187 0.000 0.866 107 T HN 0.108 nan 8.240 nan 0.000 0.444 108 L N 0.278 121.526 121.223 0.043 0.000 1.989 108 L HA -0.107 4.245 4.340 0.020 0.000 0.211 108 L C 2.410 179.320 176.870 0.066 0.000 1.071 108 L CA 0.871 55.749 54.840 0.063 0.000 0.749 108 L CB -0.593 41.526 42.059 0.100 0.000 0.890 108 L HN 0.202 nan 8.230 nan 0.000 0.431 109 L N -0.231 121.028 121.223 0.061 0.000 2.046 109 L HA -0.209 4.142 4.340 0.020 0.000 0.208 109 L C 2.510 179.410 176.870 0.050 0.000 1.077 109 L CA 1.632 56.508 54.840 0.059 0.000 0.747 109 L CB -1.059 41.034 42.059 0.057 0.000 0.896 109 L HN 0.276 nan 8.230 nan 0.000 0.432 110 E N -0.338 119.889 120.200 0.045 0.000 2.097 110 E HA -0.243 4.119 4.350 0.020 0.000 0.196 110 E C 1.629 178.249 176.600 0.033 0.000 1.000 110 E CA 1.353 57.776 56.400 0.037 0.000 0.804 110 E CB -0.086 29.636 29.700 0.036 0.000 0.740 110 E HN 0.441 nan 8.360 nan 0.000 0.454 111 K N -0.575 119.846 120.400 0.034 0.000 2.458 111 K HA 0.105 4.437 4.320 0.020 0.000 0.194 111 K C 0.707 177.328 176.600 0.035 0.000 1.024 111 K CA 0.410 56.713 56.287 0.027 0.000 1.108 111 K CB 0.754 33.265 32.500 0.019 0.000 0.846 111 K HN 0.232 nan 8.250 nan 0.000 0.518 112 G N 2.120 110.947 108.800 0.046 0.000 2.179 112 G HA2 -0.272 3.700 3.960 0.020 0.000 0.257 112 G HA3 -0.272 3.700 3.960 0.020 0.000 0.257 112 G C 0.002 174.944 174.900 0.069 0.000 1.010 112 G CA 0.049 45.181 45.100 0.054 0.000 0.736 112 G HN 0.285 nan 8.290 nan 0.000 0.513 113 I N 1.094 121.713 120.570 0.083 0.000 2.353 113 I HA 0.312 4.494 4.170 0.020 0.000 0.293 113 I C 0.683 176.894 176.117 0.156 0.000 0.992 113 I CA -0.552 60.818 61.300 0.117 0.000 1.268 113 I CB 1.663 39.735 38.000 0.120 0.000 1.387 113 I HN -0.018 nan 8.210 nan 0.000 0.478 114 T N 8.088 122.755 114.554 0.187 0.000 2.737 114 T HA 0.215 4.577 4.350 0.020 0.000 0.296 114 T C -2.358 172.535 174.700 0.321 0.000 0.922 114 T CA -1.005 61.230 62.100 0.225 0.000 1.079 114 T CB 0.237 69.263 68.868 0.263 0.000 0.892 114 T HN 0.329 nan 8.240 nan 0.000 0.514 115 P HA 0.321 nan 4.420 nan 0.000 0.281 115 P C -0.967 176.383 177.300 0.083 0.000 1.252 115 P CA -0.501 62.751 63.100 0.254 0.000 0.778 115 P CB 0.348 32.163 31.700 0.192 0.000 0.895 116 F N 2.516 122.352 119.950 -0.189 0.000 2.375 116 F HA 0.231 4.770 4.527 0.019 0.000 0.361 116 F C 0.156 175.546 175.800 -0.683 0.000 1.117 116 F CA -0.787 56.967 58.000 -0.409 0.000 1.037 116 F CB 1.400 40.160 39.000 -0.401 0.000 1.192 116 F HN -0.006 nan 8.300 nan 0.000 0.452 117 V N 3.448 122.909 119.914 -0.755 0.000 2.383 117 V HA 0.277 4.408 4.120 0.020 0.000 0.275 117 V C 0.124 175.954 176.094 -0.441 0.000 1.036 117 V CA -0.591 61.156 62.300 -0.921 0.000 0.889 117 V CB 1.323 32.441 31.823 -1.174 0.000 0.985 117 V HN 0.683 nan 8.190 nan 0.000 0.459 118 T N 6.801 121.145 114.554 -0.349 0.000 2.749 118 T HA 0.379 4.740 4.350 0.020 0.000 0.295 118 T C 1.379 176.094 174.700 0.026 0.000 0.936 118 T CA -0.111 61.942 62.100 -0.079 0.000 1.060 118 T CB 0.880 69.748 68.868 0.001 0.000 0.904 118 T HN 0.423 nan 8.240 nan 0.000 0.500 119 I N 1.584 122.248 120.570 0.158 0.000 2.286 119 I HA -0.010 4.172 4.170 0.020 0.000 0.245 119 I C 0.346 176.764 176.117 0.502 0.000 1.104 119 I CA 1.036 62.450 61.300 0.190 0.000 1.397 119 I CB 0.126 38.157 38.000 0.052 0.000 1.072 119 I HN 0.540 nan 8.210 nan 0.000 0.417 120 Y N 0.171 120.727 120.300 0.428 0.000 2.349 120 Y HA 0.343 4.907 4.550 0.023 0.000 0.324 120 Y C -0.418 175.723 175.900 0.401 0.000 1.005 120 Y CA -1.031 57.400 58.100 0.553 0.000 1.240 120 Y CB 0.600 39.465 38.460 0.676 0.000 1.117 120 Y HN 0.022 nan 8.280 nan 0.000 0.463 121 H N 6.155 125.145 119.070 -0.133 0.000 2.500 121 H HA 0.222 4.788 4.556 0.016 0.000 0.243 121 H C -0.789 174.313 175.328 -0.376 0.000 1.318 121 H CA -0.093 55.766 56.048 -0.315 0.000 1.077 121 H CB 0.017 29.647 29.762 -0.219 0.000 1.748 121 H HN 0.838 nan 8.280 nan 0.000 0.556 122 W N -0.438 120.257 121.300 -1.007 0.000 0.882 122 W HA -0.223 4.438 4.660 0.002 0.000 0.228 122 W C -0.174 176.343 176.519 -0.003 0.000 0.954 122 W CA 0.656 57.677 57.345 -0.540 0.000 0.359 122 W CB -1.972 27.242 29.460 -0.411 0.000 1.954 122 W HN 0.560 nan 8.180 nan 0.000 1.129 123 D N 1.729 122.297 120.400 0.280 0.000 2.713 123 D HA 0.383 5.035 4.640 0.020 0.000 0.229 123 D C 0.375 176.974 176.300 0.499 0.000 1.136 123 D CA -0.226 54.041 54.000 0.444 0.000 1.010 123 D CB -0.525 40.526 40.800 0.419 0.000 1.084 123 D HN 0.100 nan 8.370 nan 0.000 0.495 124 L N 1.151 122.742 121.223 0.614 0.000 2.525 124 L HA 0.191 4.543 4.340 0.020 0.000 0.278 124 L C -2.303 174.591 176.870 0.040 0.000 1.218 124 L CA -1.138 53.946 54.840 0.408 0.000 0.878 124 L CB 0.142 42.398 42.059 0.328 0.000 1.127 124 L HN 0.024 nan 8.230 nan 0.000 0.492 125 P HA -0.079 nan 4.420 nan 0.000 0.264 125 P C 0.152 177.346 177.300 -0.177 0.000 1.193 125 P CA 0.295 63.223 63.100 -0.286 0.000 0.763 125 P CB 0.222 31.551 31.700 -0.618 0.000 0.810 126 F N 4.945 124.798 119.950 -0.161 0.000 2.161 126 F HA -0.254 4.285 4.527 0.019 0.000 0.300 126 F C 2.110 177.801 175.800 -0.182 0.000 1.089 126 F CA 2.077 60.001 58.000 -0.127 0.000 1.282 126 F CB -0.729 38.233 39.000 -0.063 0.000 1.010 126 F HN 0.364 nan 8.300 nan 0.000 0.485 127 A N 0.367 123.049 122.820 -0.230 0.000 1.940 127 A HA -0.177 4.155 4.320 0.020 0.000 0.219 127 A C 2.287 179.578 177.584 -0.489 0.000 1.176 127 A CA 1.961 53.797 52.037 -0.336 0.000 0.631 127 A CB -1.120 17.726 19.000 -0.255 0.000 0.814 127 A HN 0.505 nan 8.150 nan 0.000 0.446 128 L N -1.497 119.389 121.223 -0.563 0.000 2.240 128 L HA -0.121 4.231 4.340 0.020 0.000 0.211 128 L C 2.706 179.311 176.870 -0.442 0.000 1.106 128 L CA 1.178 55.614 54.840 -0.673 0.000 0.793 128 L CB -0.398 41.177 42.059 -0.807 0.000 0.927 128 L HN 0.407 nan 8.230 nan 0.000 0.446 129 Q N 0.957 120.507 119.800 -0.416 0.000 2.124 129 Q HA -0.163 4.189 4.340 0.020 0.000 0.202 129 Q C 2.144 177.935 176.000 -0.348 0.000 0.977 129 Q CA 1.625 57.234 55.803 -0.324 0.000 0.850 129 Q CB -0.339 28.208 28.738 -0.319 0.000 0.901 129 Q HN 0.465 nan 8.270 nan 0.000 0.429 130 L N 0.021 120.937 121.223 -0.510 0.000 2.187 130 L HA -0.164 4.187 4.340 0.020 0.000 0.213 130 L C 1.461 178.201 176.870 -0.216 0.000 1.100 130 L CA 1.062 55.673 54.840 -0.382 0.000 0.765 130 L CB -0.351 41.460 42.059 -0.414 0.000 0.904 130 L HN 0.074 nan 8.230 nan 0.000 0.437 131 K N 0.022 120.299 120.400 -0.205 0.000 2.446 131 K HA 0.253 4.584 4.320 0.020 0.000 0.203 131 K C 1.168 177.821 176.600 0.089 0.000 1.027 131 K CA 0.716 56.971 56.287 -0.055 0.000 1.166 131 K CB 0.711 33.148 32.500 -0.105 0.000 0.869 131 K HN 0.336 nan 8.250 nan 0.000 0.504 132 G N 0.390 109.196 108.800 0.009 0.000 2.213 132 G HA2 -0.266 3.706 3.960 0.020 0.000 0.226 132 G HA3 -0.266 3.706 3.960 0.020 0.000 0.226 132 G C 0.724 175.651 174.900 0.046 0.000 0.992 132 G CA 0.259 45.383 45.100 0.040 0.000 0.632 132 G HN 0.606 nan 8.290 nan 0.000 0.511 133 G N -0.252 108.569 108.800 0.035 0.000 2.634 133 G HA2 -0.350 3.621 3.960 0.020 0.000 0.309 133 G HA3 -0.350 3.621 3.960 0.020 0.000 0.309 133 G C 0.939 175.732 174.900 -0.178 0.000 1.265 133 G CA 1.205 46.250 45.100 -0.092 0.000 0.998 133 G HN 1.098 nan 8.290 nan 0.000 0.551 134 W N 1.155 122.480 121.300 0.041 0.000 2.468 134 W HA 0.286 4.956 4.660 0.017 0.000 0.262 134 W C 2.937 179.368 176.519 -0.146 0.000 1.241 134 W CA 1.315 58.603 57.345 -0.095 0.000 1.232 134 W CB -0.285 29.064 29.460 -0.185 0.000 1.124 134 W HN 0.730 nan 8.180 nan 0.000 0.597 135 A N -0.041 122.798 122.820 0.032 0.000 2.066 135 A HA -0.118 4.214 4.320 0.020 0.000 0.218 135 A C 1.143 178.723 177.584 -0.008 0.000 1.157 135 A CA 0.801 52.840 52.037 0.004 0.000 0.670 135 A CB -0.482 18.532 19.000 0.023 0.000 0.804 135 A HN 0.120 nan 8.150 nan 0.000 0.453 136 N N 0.036 118.701 118.700 -0.059 0.000 2.419 136 N HA 0.179 4.931 4.740 0.020 0.000 0.264 136 N C 0.766 176.127 175.510 -0.249 0.000 1.031 136 N CA -0.290 52.681 53.050 -0.132 0.000 0.951 136 N CB 0.663 39.076 38.487 -0.123 0.000 1.101 136 N HN 0.267 nan 8.380 nan 0.000 0.488 137 R N 2.236 122.639 120.500 -0.162 0.000 2.170 137 R HA -0.150 4.202 4.340 0.020 0.000 0.242 137 R C 0.879 176.981 176.300 -0.330 0.000 1.145 137 R CA 1.444 57.451 56.100 -0.155 0.000 0.984 137 R CB 0.135 30.394 30.300 -0.068 0.000 0.869 137 R HN 0.696 nan 8.270 nan 0.000 0.455 138 E N 0.467 120.348 120.200 -0.532 0.000 2.338 138 E HA -0.163 4.199 4.350 0.020 0.000 0.197 138 E C 1.774 177.465 176.600 -1.515 0.000 1.007 138 E CA 0.453 56.343 56.400 -0.850 0.000 0.849 138 E CB -0.108 29.163 29.700 -0.715 0.000 0.774 138 E HN 0.371 nan 8.360 nan 0.000 0.506 139 I N 0.668 120.404 120.570 -1.390 0.000 2.567 139 I HA -0.275 3.907 4.170 0.020 0.000 0.257 139 I C 2.175 178.138 176.117 -0.256 0.000 1.184 139 I CA 0.666 61.432 61.300 -0.889 0.000 1.451 139 I CB 0.026 37.665 38.000 -0.602 0.000 1.089 139 I HN 0.064 nan 8.210 nan 0.000 0.441 140 A N 0.350 123.045 122.820 -0.209 0.000 1.908 140 A HA -0.249 4.083 4.320 0.020 0.000 0.218 140 A C 1.968 179.572 177.584 0.033 0.000 1.181 140 A CA 2.147 54.182 52.037 -0.005 0.000 0.627 140 A CB -0.625 18.357 19.000 -0.030 0.000 0.818 140 A HN 0.481 nan 8.150 nan 0.000 0.445 141 D N -0.995 119.352 120.400 -0.089 0.000 2.123 141 D HA -0.144 4.508 4.640 0.020 0.000 0.200 141 D C 1.837 178.256 176.300 0.199 0.000 0.976 141 D CA 1.036 55.047 54.000 0.018 0.000 0.831 141 D CB -0.363 40.430 40.800 -0.012 0.000 0.974 141 D HN 0.685 nan 8.370 nan 0.000 0.469 142 W N 0.905 122.295 121.300 0.151 0.000 2.358 142 W HA -0.108 4.563 4.660 0.018 0.000 0.303 142 W C 2.259 178.982 176.519 0.341 0.000 1.208 142 W CA -0.117 57.374 57.345 0.242 0.000 1.274 142 W CB -1.641 27.961 29.460 0.236 0.000 1.138 142 W HN -0.050 nan 8.180 nan 0.000 0.515 143 F N 1.263 121.435 119.950 0.370 0.000 2.134 143 F HA -0.091 4.447 4.527 0.019 0.000 0.299 143 F C 2.392 178.181 175.800 -0.018 0.000 1.097 143 F CA 2.057 60.126 58.000 0.115 0.000 1.264 143 F CB -0.788 38.305 39.000 0.156 0.000 1.001 143 F HN -0.151 nan 8.300 nan 0.000 0.479 144 A N -0.081 122.769 122.820 0.050 0.000 1.877 144 A HA -0.271 4.061 4.320 0.020 0.000 0.216 144 A C 2.249 179.742 177.584 -0.151 0.000 1.186 144 A CA 1.878 53.870 52.037 -0.076 0.000 0.620 144 A CB -1.116 17.900 19.000 0.025 0.000 0.822 144 A HN 0.555 nan 8.150 nan 0.000 0.443 145 E N -1.582 118.605 120.200 -0.021 0.000 2.058 145 E HA -0.267 4.094 4.350 0.020 0.000 0.194 145 E C 1.908 178.456 176.600 -0.087 0.000 0.997 145 E CA 1.666 58.061 56.400 -0.009 0.000 0.801 145 E CB -0.403 29.364 29.700 0.113 0.000 0.746 145 E HN 0.671 nan 8.360 nan 0.000 0.450 146 Y N 1.592 121.715 120.300 -0.296 0.000 2.114 146 Y HA -0.196 4.366 4.550 0.019 0.000 0.284 146 Y C 2.457 177.933 175.900 -0.706 0.000 1.143 146 Y CA 1.939 59.724 58.100 -0.525 0.000 1.135 146 Y CB -0.845 37.002 38.460 -1.022 0.000 0.980 146 Y HN 0.005 nan 8.280 nan 0.000 0.499 147 S N 0.648 115.642 115.700 -1.177 0.000 2.365 147 S HA -0.283 4.199 4.470 0.020 0.000 0.225 147 S C 2.137 175.853 174.600 -1.475 0.000 1.039 147 S CA 1.705 58.975 58.200 -1.549 0.000 1.033 147 S CB -0.502 61.897 63.200 -1.335 0.000 0.887 147 S HN 0.497 nan 8.310 nan 0.000 0.447 148 R N 0.674 120.729 120.500 -0.742 0.000 2.105 148 R HA -0.096 4.256 4.340 0.020 0.000 0.239 148 R C 2.080 178.173 176.300 -0.346 0.000 1.135 148 R CA 1.336 57.209 56.100 -0.378 0.000 0.967 148 R CB -0.398 29.803 30.300 -0.164 0.000 0.861 148 R HN 0.282 nan 8.270 nan 0.000 0.442 149 V N 1.342 121.049 119.914 -0.344 0.000 2.343 149 V HA -0.268 3.864 4.120 0.020 0.000 0.247 149 V C 2.355 178.237 176.094 -0.353 0.000 1.051 149 V CA 1.720 63.867 62.300 -0.254 0.000 1.036 149 V CB -0.387 31.357 31.823 -0.131 0.000 0.654 149 V HN 0.341 nan 8.190 nan 0.000 0.451 150 L N -1.287 119.633 121.223 -0.505 0.000 1.994 150 L HA -0.142 4.210 4.340 0.020 0.000 0.208 150 L C 2.554 179.290 176.870 -0.223 0.000 1.071 150 L CA 1.597 56.216 54.840 -0.369 0.000 0.745 150 L CB -0.811 41.028 42.059 -0.367 0.000 0.892 150 L HN 0.245 nan 8.230 nan 0.000 0.431 151 F N 0.554 120.248 119.950 -0.427 0.000 2.126 151 F HA -0.198 4.341 4.527 0.020 0.000 0.299 151 F C 2.741 178.422 175.800 -0.198 0.000 1.096 151 F CA 0.927 58.682 58.000 -0.409 0.000 1.255 151 F CB -0.966 37.758 39.000 -0.460 0.000 0.997 151 F HN 0.102 nan 8.300 nan 0.000 0.479 152 E N 0.020 120.194 120.200 -0.043 0.000 2.106 152 E HA -0.145 4.217 4.350 0.020 0.000 0.192 152 E C 1.923 178.473 176.600 -0.083 0.000 0.984 152 E CA 0.835 57.198 56.400 -0.062 0.000 0.806 152 E CB -0.455 29.192 29.700 -0.088 0.000 0.750 152 E HN 0.504 nan 8.360 nan 0.000 0.458 153 N N -0.610 117.958 118.700 -0.220 0.000 2.333 153 N HA -0.027 4.725 4.740 0.020 0.000 0.178 153 N C 1.044 176.463 175.510 -0.152 0.000 1.018 153 N CA 0.736 53.577 53.050 -0.347 0.000 0.882 153 N CB 0.163 38.194 38.487 -0.761 0.000 0.984 153 N HN 0.114 nan 8.380 nan 0.000 0.434 154 F N -0.733 119.357 119.950 0.232 0.000 2.784 154 F HA 0.368 4.907 4.527 0.020 0.000 0.323 154 F C 2.176 178.215 175.800 0.398 0.000 1.085 154 F CA -0.563 57.623 58.000 0.310 0.000 1.196 154 F CB -0.625 38.616 39.000 0.402 0.000 1.053 154 F HN -0.133 nan 8.300 nan 0.000 0.578 155 G N 0.742 109.872 108.800 0.549 0.000 2.559 155 G HA2 -0.203 3.769 3.960 0.020 0.000 0.216 155 G HA3 -0.203 3.769 3.960 0.020 0.000 0.216 155 G C 1.340 176.399 174.900 0.265 0.000 1.126 155 G CA 1.106 46.487 45.100 0.467 0.000 0.778 155 G HN 0.424 nan 8.290 nan 0.000 0.543 156 D N 0.292 120.820 120.400 0.213 0.000 2.224 156 D HA -0.043 4.608 4.640 0.020 0.000 0.205 156 D C 2.169 178.559 176.300 0.149 0.000 0.965 156 D CA 0.565 54.650 54.000 0.141 0.000 0.852 156 D CB -0.108 40.759 40.800 0.112 0.000 0.947 156 D HN 0.358 nan 8.370 nan 0.000 0.494 157 R N -0.189 120.430 120.500 0.198 0.000 2.243 157 R HA 0.241 4.593 4.340 0.020 0.000 0.193 157 R C 0.294 176.668 176.300 0.123 0.000 0.933 157 R CA -0.050 56.139 56.100 0.148 0.000 1.105 157 R CB 0.933 31.318 30.300 0.141 0.000 1.169 157 R HN -0.064 nan 8.270 nan 0.000 0.599 158 V N 2.846 122.854 119.914 0.156 0.000 2.461 158 V HA 0.130 4.262 4.120 0.020 0.000 0.275 158 V C 0.567 176.752 176.094 0.152 0.000 1.047 158 V CA 0.211 62.494 62.300 -0.028 0.000 0.955 158 V CB 1.536 33.120 31.823 -0.399 0.000 0.988 158 V HN 0.195 nan 8.190 nan 0.000 0.471 159 K N 2.515 122.909 120.400 -0.008 0.000 2.438 159 K HA 0.298 4.630 4.320 0.020 0.000 0.206 159 K C -0.122 176.506 176.600 0.047 0.000 1.081 159 K CA 0.003 56.383 56.287 0.154 0.000 1.053 159 K CB 0.604 33.155 32.500 0.085 0.000 0.908 159 K HN 0.551 nan 8.250 nan 0.000 0.556 160 N N 0.365 118.837 118.700 -0.380 0.000 2.491 160 N HA 0.221 4.972 4.740 0.020 0.000 0.274 160 N C -1.296 173.790 175.510 -0.707 0.000 1.023 160 N CA -0.299 52.350 53.050 -0.669 0.000 0.902 160 N CB 1.097 38.587 38.487 -1.662 0.000 1.267 160 N HN -0.085 nan 8.380 nan 0.000 0.503 161 W N 2.046 123.184 121.300 -0.270 0.000 2.844 161 W HA 0.610 5.281 4.660 0.019 0.000 0.340 161 W C -0.163 176.278 176.519 -0.129 0.000 1.093 161 W CA -0.533 56.684 57.345 -0.213 0.000 1.212 161 W CB 1.480 30.768 29.460 -0.286 0.000 1.422 161 W HN 0.188 nan 8.180 nan 0.000 0.515 162 I N 2.340 122.989 120.570 0.132 0.000 2.447 162 I HA 0.169 4.351 4.170 0.020 0.000 0.287 162 I C 1.202 177.377 176.117 0.098 0.000 1.023 162 I CA -0.457 60.869 61.300 0.043 0.000 1.083 162 I CB 2.217 40.232 38.000 0.025 0.000 1.245 162 I HN 0.640 nan 8.210 nan 0.000 0.434 163 T N 4.506 119.118 114.554 0.098 0.000 2.668 163 T HA 0.101 4.463 4.350 0.020 0.000 0.262 163 T C 0.590 175.469 174.700 0.298 0.000 1.045 163 T CA 0.842 63.116 62.100 0.290 0.000 1.152 163 T CB -0.044 69.056 68.868 0.387 0.000 0.864 163 T HN 0.342 nan 8.240 nan 0.000 0.419 164 L N 1.456 122.717 121.223 0.063 0.000 2.386 164 L HA 0.551 4.902 4.340 0.020 0.000 0.271 164 L C -0.832 175.961 176.870 -0.128 0.000 0.993 164 L CA -1.080 53.757 54.840 -0.004 0.000 0.819 164 L CB 1.889 43.820 42.059 -0.212 0.000 1.294 164 L HN 0.120 nan 8.230 nan 0.000 0.414 165 N N 2.035 120.693 118.700 -0.071 0.000 2.419 165 N HA 0.143 4.895 4.740 0.020 0.000 0.264 165 N C -0.553 174.933 175.510 -0.039 0.000 1.031 165 N CA -0.074 52.849 53.050 -0.213 0.000 0.951 165 N CB 0.547 38.652 38.487 -0.636 0.000 1.101 165 N HN 0.579 nan 8.380 nan 0.000 0.488 166 E N 1.723 121.867 120.200 -0.094 0.000 2.210 166 E HA -0.172 4.190 4.350 0.020 0.000 0.201 166 E C -1.744 174.825 176.600 -0.051 0.000 1.339 166 E CA 0.087 56.510 56.400 0.038 0.000 0.699 166 E CB -0.618 29.220 29.700 0.231 0.000 1.126 166 E HN 0.678 nan 8.360 nan 0.000 0.355 167 P HA -0.200 nan 4.420 nan 0.000 0.222 167 P C 1.278 178.493 177.300 -0.143 0.000 1.147 167 P CA 1.068 63.927 63.100 -0.402 0.000 0.790 167 P CB -0.086 31.160 31.700 -0.756 0.000 0.780 168 W N 1.147 122.390 121.300 -0.096 0.000 2.355 168 W HA -0.191 4.478 4.660 0.014 0.000 0.309 168 W C 2.008 178.378 176.519 -0.248 0.000 1.206 168 W CA 1.402 58.736 57.345 -0.019 0.000 1.284 168 W CB -0.863 28.591 29.460 -0.010 0.000 1.145 168 W HN -0.307 nan 8.180 nan 0.000 0.502 169 V N 0.243 120.167 119.914 0.017 0.000 2.295 169 V HA -0.338 3.794 4.120 0.020 0.000 0.246 169 V C 2.149 177.863 176.094 -0.634 0.000 1.049 169 V CA 1.872 63.984 62.300 -0.313 0.000 1.024 169 V CB -1.415 30.294 31.823 -0.190 0.000 0.648 169 V HN 0.153 nan 8.190 nan 0.000 0.447 170 V N 0.339 119.876 119.914 -0.630 0.000 2.252 170 V HA -0.329 3.803 4.120 0.020 0.000 0.249 170 V C 2.674 178.550 176.094 -0.364 0.000 1.056 170 V CA 2.449 64.399 62.300 -0.584 0.000 1.022 170 V CB -1.174 30.336 31.823 -0.522 0.000 0.641 170 V HN 0.579 nan 8.190 nan 0.000 0.445 171 A N -0.315 122.250 122.820 -0.425 0.000 1.840 171 A HA -0.082 4.250 4.320 0.020 0.000 0.214 171 A C 2.098 179.376 177.584 -0.510 0.000 1.198 171 A CA 1.718 53.508 52.037 -0.411 0.000 0.608 171 A CB -0.402 18.330 19.000 -0.448 0.000 0.839 171 A HN 0.397 nan 8.150 nan 0.000 0.443 172 I N -0.220 119.799 120.570 -0.918 0.000 2.339 172 I HA -0.073 4.109 4.170 0.020 0.000 0.245 172 I C 2.434 177.870 176.117 -1.136 0.000 1.096 172 I CA 0.969 61.557 61.300 -1.188 0.000 1.408 172 I CB -1.268 35.561 38.000 -1.951 0.000 1.092 172 I HN 0.115 nan 8.210 nan 0.000 0.423 173 V N 1.210 120.498 119.914 -1.043 0.000 2.548 173 V HA -0.052 4.080 4.120 0.020 0.000 0.249 173 V C 2.557 178.360 176.094 -0.486 0.000 1.055 173 V CA 1.743 63.617 62.300 -0.710 0.000 1.065 173 V CB -1.289 30.134 31.823 -0.667 0.000 0.681 173 V HN 0.482 nan 8.190 nan 0.000 0.462 174 G N -1.033 107.481 108.800 -0.476 0.000 2.430 174 G HA2 -0.137 3.835 3.960 0.020 0.000 0.216 174 G HA3 -0.137 3.835 3.960 0.020 0.000 0.216 174 G C 1.174 175.728 174.900 -0.576 0.000 1.146 174 G CA 0.597 45.394 45.100 -0.505 0.000 0.793 174 G HN 0.661 nan 8.290 nan 0.000 0.537 175 H N -2.061 116.820 119.070 -0.316 0.000 3.170 175 H HA 0.356 4.926 4.556 0.024 0.000 0.264 175 H C 1.483 176.685 175.328 -0.209 0.000 1.113 175 H CA -0.214 55.700 56.048 -0.224 0.000 1.194 175 H CB 0.891 30.534 29.762 -0.200 0.000 1.553 175 H HN 0.253 nan 8.280 nan 0.000 0.538 176 L N -1.067 120.044 121.223 -0.187 0.000 2.519 176 L HA 0.142 4.493 4.340 0.020 0.000 0.194 176 L C 1.015 177.911 176.870 0.044 0.000 1.072 176 L CA 1.075 55.839 54.840 -0.127 0.000 0.845 176 L CB -0.363 41.543 42.059 -0.256 0.000 1.138 176 L HN 0.024 nan 8.230 nan 0.000 0.487 177 Y N 1.053 121.277 120.300 -0.126 0.000 2.395 177 Y HA 0.367 4.926 4.550 0.015 0.000 0.293 177 Y C 2.044 177.907 175.900 -0.063 0.000 1.123 177 Y CA 0.155 58.206 58.100 -0.082 0.000 1.227 177 Y CB -1.062 37.334 38.460 -0.106 0.000 1.012 177 Y HN 0.335 nan 8.280 nan 0.000 0.552 178 G N -0.441 108.382 108.800 0.039 0.000 2.153 178 G HA2 -0.287 3.684 3.960 0.020 0.000 0.252 178 G HA3 -0.287 3.684 3.960 0.020 0.000 0.252 178 G C 1.028 175.988 174.900 0.100 0.000 0.994 178 G CA 0.592 45.701 45.100 0.016 0.000 0.698 178 G HN 0.297 nan 8.290 nan 0.000 0.521 179 V N -0.533 119.434 119.914 0.089 0.000 3.052 179 V HA 0.159 4.291 4.120 0.020 0.000 0.254 179 V C 1.272 177.556 176.094 0.316 0.000 1.100 179 V CA 1.463 63.889 62.300 0.210 0.000 1.112 179 V CB -0.210 31.693 31.823 0.135 0.000 0.738 179 V HN 0.655 nan 8.190 nan 0.000 0.469 180 H N -1.255 117.679 119.070 -0.225 0.000 2.670 180 H HA 0.656 5.215 4.556 0.006 0.000 0.361 180 H C 0.262 174.718 175.328 -1.454 0.000 1.169 180 H CA -0.662 55.050 56.048 -0.560 0.000 1.198 180 H CB 1.632 31.237 29.762 -0.261 0.000 1.700 180 H HN 0.313 nan 8.280 nan 0.000 0.542 181 A N 2.345 123.897 122.820 -2.114 0.000 2.561 181 A HA 0.010 4.342 4.320 0.020 0.000 0.234 181 A C -1.664 175.410 177.584 -0.850 0.000 1.055 181 A CA -0.759 50.232 52.037 -1.744 0.000 0.756 181 A CB -0.168 17.838 19.000 -1.656 0.000 0.986 181 A HN 0.588 nan 8.150 nan 0.000 0.505 182 P HA 0.136 nan 4.420 nan 0.000 0.257 182 P C 0.709 177.830 177.300 -0.298 0.000 1.325 182 P CA 0.891 63.738 63.100 -0.422 0.000 0.850 182 P CB -0.038 31.519 31.700 -0.238 0.000 1.324 183 G N 0.221 108.747 108.800 -0.455 0.000 2.225 183 G HA2 -0.258 3.714 3.960 0.020 0.000 0.264 183 G HA3 -0.258 3.714 3.960 0.020 0.000 0.264 183 G C -0.063 174.820 174.900 -0.028 0.000 1.060 183 G CA -0.127 44.945 45.100 -0.048 0.000 0.833 183 G HN 0.269 nan 8.290 nan 0.000 0.498 184 M N -0.837 118.677 119.600 -0.144 0.000 2.528 184 M HA 0.579 5.071 4.480 0.020 0.000 0.318 184 M C 0.899 177.181 176.300 -0.031 0.000 1.195 184 M CA -0.507 54.756 55.300 -0.061 0.000 1.000 184 M CB 1.584 34.155 32.600 -0.048 0.000 1.615 184 M HN 0.081 nan 8.290 nan 0.000 0.469 185 R N 1.513 122.018 120.500 0.007 0.000 2.629 185 R HA 0.253 4.605 4.340 0.020 0.000 0.277 185 R C -1.459 174.855 176.300 0.023 0.000 1.637 185 R CA -0.303 55.810 56.100 0.022 0.000 1.663 185 R CB 0.508 30.832 30.300 0.039 0.000 1.228 185 R HN 0.558 nan 8.270 nan 0.000 0.632 186 D N 2.224 122.635 120.400 0.018 0.000 2.602 186 D HA 0.105 4.757 4.640 0.020 0.000 0.245 186 D C 0.475 176.775 176.300 0.000 0.000 1.325 186 D CA -0.453 53.566 54.000 0.031 0.000 0.952 186 D CB 1.641 42.471 40.800 0.051 0.000 1.317 186 D HN 0.284 nan 8.370 nan 0.000 0.577 187 I N 3.687 124.222 120.570 -0.059 0.000 2.394 187 I HA -0.240 3.942 4.170 0.020 0.000 0.251 187 I C 1.019 177.009 176.117 -0.210 0.000 1.136 187 I CA 1.098 62.252 61.300 -0.243 0.000 1.425 187 I CB 0.162 37.804 38.000 -0.596 0.000 1.079 187 I HN 0.425 nan 8.210 nan 0.000 0.425 188 Y N -0.452 119.750 120.300 -0.163 0.000 2.220 188 Y HA -0.155 4.406 4.550 0.019 0.000 0.291 188 Y C 2.420 178.323 175.900 0.005 0.000 1.129 188 Y CA 1.326 59.417 58.100 -0.015 0.000 1.161 188 Y CB -0.814 37.653 38.460 0.010 0.000 0.997 188 Y HN -0.071 nan 8.280 nan 0.000 0.522 189 V N -0.008 119.988 119.914 0.137 0.000 2.287 189 V HA -0.366 3.766 4.120 0.020 0.000 0.248 189 V C 2.542 178.594 176.094 -0.070 0.000 1.053 189 V CA 1.859 64.185 62.300 0.043 0.000 1.027 189 V CB -1.421 30.439 31.823 0.060 0.000 0.646 189 V HN 0.466 nan 8.190 nan 0.000 0.447 190 A N -0.713 122.040 122.820 -0.111 0.000 1.940 190 A HA -0.214 4.118 4.320 0.020 0.000 0.219 190 A C 2.011 179.350 177.584 -0.408 0.000 1.176 190 A CA 2.053 53.908 52.037 -0.303 0.000 0.631 190 A CB -0.689 18.083 19.000 -0.380 0.000 0.814 190 A HN 0.504 nan 8.150 nan 0.000 0.446 191 F N -0.591 119.270 119.950 -0.150 0.000 2.416 191 F HA 0.023 4.563 4.527 0.023 0.000 0.296 191 F C 2.384 178.130 175.800 -0.089 0.000 1.099 191 F CA 0.703 58.619 58.000 -0.140 0.000 1.427 191 F CB 0.010 38.912 39.000 -0.163 0.000 1.079 191 F HN 0.037 nan 8.300 nan 0.000 0.536 192 R N 0.407 120.960 120.500 0.088 0.000 2.096 192 R HA -0.059 4.293 4.340 0.020 0.000 0.235 192 R C 2.325 178.663 176.300 0.063 0.000 1.127 192 R CA 1.149 57.302 56.100 0.089 0.000 0.968 192 R CB -1.515 28.827 30.300 0.070 0.000 0.861 192 R HN 0.284 nan 8.270 nan 0.000 0.440 193 A N 0.639 123.414 122.820 -0.075 0.000 1.873 193 A HA -0.083 4.248 4.320 0.020 0.000 0.215 193 A C 2.481 180.018 177.584 -0.077 0.000 1.186 193 A CA 1.427 53.384 52.037 -0.132 0.000 0.616 193 A CB -0.657 18.050 19.000 -0.487 0.000 0.823 193 A HN 0.066 nan 8.150 nan 0.000 0.442 194 V N -0.232 119.626 119.914 -0.093 0.000 2.231 194 V HA -0.368 3.764 4.120 0.020 0.000 0.250 194 V C 2.516 178.736 176.094 0.211 0.000 1.058 194 V CA 2.788 65.116 62.300 0.047 0.000 1.022 194 V CB -1.035 30.753 31.823 -0.058 0.000 0.640 194 V HN 0.835 nan 8.190 nan 0.000 0.445 195 H N 0.540 119.692 119.070 0.138 0.000 2.321 195 H HA -0.109 4.458 4.556 0.019 0.000 0.300 195 H C 2.237 177.667 175.328 0.170 0.000 1.087 195 H CA 2.099 58.282 56.048 0.226 0.000 1.319 195 H CB -0.152 29.735 29.762 0.208 0.000 1.379 195 H HN 0.366 nan 8.280 nan 0.000 0.501 196 N N 0.159 118.954 118.700 0.157 0.000 2.244 196 N HA -0.111 4.640 4.740 0.020 0.000 0.183 196 N C 2.115 177.704 175.510 0.131 0.000 1.016 196 N CA 0.927 54.045 53.050 0.112 0.000 0.866 196 N CB -0.282 38.303 38.487 0.164 0.000 0.980 196 N HN 0.360 nan 8.380 nan 0.000 0.430 197 L N 0.710 121.963 121.223 0.049 0.000 2.013 197 L HA -0.177 4.175 4.340 0.020 0.000 0.212 197 L C 2.273 179.117 176.870 -0.043 0.000 1.073 197 L CA 1.023 55.750 54.840 -0.188 0.000 0.753 197 L CB -0.477 41.368 42.059 -0.356 0.000 0.890 197 L HN 0.130 nan 8.230 nan 0.000 0.432 198 L N -0.854 120.414 121.223 0.074 0.000 2.017 198 L HA -0.221 4.131 4.340 0.020 0.000 0.208 198 L C 2.852 179.759 176.870 0.061 0.000 1.073 198 L CA 1.399 56.300 54.840 0.103 0.000 0.745 198 L CB -0.404 41.706 42.059 0.085 0.000 0.894 198 L HN 0.189 nan 8.230 nan 0.000 0.432 199 R N -0.369 120.110 120.500 -0.036 0.000 2.075 199 R HA -0.113 4.239 4.340 0.020 0.000 0.232 199 R C 2.408 178.735 176.300 0.045 0.000 1.126 199 R CA 1.244 57.325 56.100 -0.032 0.000 0.963 199 R CB -0.535 29.713 30.300 -0.086 0.000 0.858 199 R HN 0.353 nan 8.270 nan 0.000 0.435 200 A N 0.839 123.709 122.820 0.084 0.000 1.877 200 A HA -0.250 4.081 4.320 0.020 0.000 0.216 200 A C 1.998 179.700 177.584 0.197 0.000 1.186 200 A CA 1.883 54.017 52.037 0.162 0.000 0.620 200 A CB -0.857 18.225 19.000 0.138 0.000 0.822 200 A HN 0.523 nan 8.150 nan 0.000 0.443 201 H N 0.140 119.196 119.070 -0.024 0.000 2.319 201 H HA -0.090 4.478 4.556 0.020 0.000 0.297 201 H C 2.001 177.377 175.328 0.079 0.000 1.097 201 H CA 2.525 58.594 56.048 0.035 0.000 1.285 201 H CB -0.307 29.417 29.762 -0.064 0.000 1.368 201 H HN 0.374 nan 8.280 nan 0.000 0.495 202 A N 0.977 123.714 122.820 -0.138 0.000 1.929 202 A HA -0.081 4.251 4.320 0.020 0.000 0.216 202 A C 2.419 179.937 177.584 -0.111 0.000 1.176 202 A CA 1.154 53.072 52.037 -0.198 0.000 0.628 202 A CB -0.305 18.675 19.000 -0.032 0.000 0.816 202 A HN 0.380 nan 8.150 nan 0.000 0.444 203 R N -0.265 120.229 120.500 -0.010 0.000 2.096 203 R HA -0.076 4.276 4.340 0.020 0.000 0.235 203 R C 2.390 178.710 176.300 0.034 0.000 1.127 203 R CA 1.346 57.460 56.100 0.024 0.000 0.968 203 R CB -0.881 29.459 30.300 0.067 0.000 0.861 203 R HN 0.527 nan 8.270 nan 0.000 0.440 204 A N 0.690 123.557 122.820 0.078 0.000 1.898 204 A HA -0.091 4.241 4.320 0.020 0.000 0.216 204 A C 2.456 180.079 177.584 0.064 0.000 1.181 204 A CA 1.347 53.427 52.037 0.072 0.000 0.620 204 A CB -0.522 18.545 19.000 0.112 0.000 0.819 204 A HN 0.091 nan 8.150 nan 0.000 0.442 205 V N 0.396 120.243 119.914 -0.111 0.000 2.332 205 V HA -0.316 3.816 4.120 0.020 0.000 0.248 205 V C 2.532 178.603 176.094 -0.038 0.000 1.055 205 V CA 2.506 64.721 62.300 -0.143 0.000 1.038 205 V CB -0.746 30.910 31.823 -0.279 0.000 0.651 205 V HN 0.709 nan 8.190 nan 0.000 0.450 206 K N 0.038 120.412 120.400 -0.043 0.000 2.032 206 K HA -0.171 4.161 4.320 0.020 0.000 0.209 206 K C 2.059 178.649 176.600 -0.017 0.000 1.048 206 K CA 1.794 58.064 56.287 -0.029 0.000 0.927 206 K CB -0.284 32.200 32.500 -0.027 0.000 0.712 206 K HN 0.307 nan 8.250 nan 0.000 0.441 207 V N 1.107 121.035 119.914 0.023 0.000 2.332 207 V HA -0.247 3.885 4.120 0.020 0.000 0.248 207 V C 2.081 178.170 176.094 -0.010 0.000 1.055 207 V CA 1.985 64.314 62.300 0.049 0.000 1.038 207 V CB -0.653 31.241 31.823 0.119 0.000 0.651 207 V HN 0.345 nan 8.190 nan 0.000 0.450 208 F N 1.426 121.203 119.950 -0.288 0.000 2.095 208 F HA -0.188 4.351 4.527 0.021 0.000 0.298 208 F C 2.589 178.103 175.800 -0.477 0.000 1.104 208 F CA 1.675 59.183 58.000 -0.821 0.000 1.232 208 F CB -0.235 38.181 39.000 -0.973 0.000 0.987 208 F HN 0.003 nan 8.300 nan 0.000 0.475 209 R N 0.743 121.109 120.500 -0.224 0.000 2.120 209 R HA -0.146 4.206 4.340 0.020 0.000 0.234 209 R C 1.941 178.104 176.300 -0.230 0.000 1.123 209 R CA 1.588 57.558 56.100 -0.217 0.000 0.975 209 R CB -1.105 29.141 30.300 -0.089 0.000 0.866 209 R HN 0.488 nan 8.270 nan 0.000 0.446 210 E N -0.668 119.417 120.200 -0.192 0.000 2.371 210 E HA -0.020 4.341 4.350 0.020 0.000 0.194 210 E C 0.929 177.418 176.600 -0.185 0.000 1.012 210 E CA 1.129 57.439 56.400 -0.150 0.000 0.860 210 E CB 0.324 29.970 29.700 -0.091 0.000 0.811 210 E HN 0.291 nan 8.360 nan 0.000 0.502 211 T N -0.685 113.697 114.554 -0.288 0.000 3.098 211 T HA 0.100 4.462 4.350 0.020 0.000 0.246 211 T C 0.638 175.115 174.700 -0.373 0.000 0.983 211 T CA 0.011 61.951 62.100 -0.267 0.000 1.094 211 T CB 0.736 69.501 68.868 -0.172 0.000 1.035 211 T HN -0.157 nan 8.240 nan 0.000 0.456 212 V N 3.291 122.787 119.914 -0.697 0.000 2.225 212 V HA 0.320 4.452 4.120 0.020 0.000 0.264 212 V C 0.656 176.328 176.094 -0.703 0.000 1.067 212 V CA -0.610 61.256 62.300 -0.723 0.000 0.903 212 V CB 0.639 31.851 31.823 -1.018 0.000 1.136 212 V HN 0.336 nan 8.190 nan 0.000 0.456 213 K N 1.542 121.707 120.400 -0.391 0.000 2.442 213 K HA -0.083 4.249 4.320 0.020 0.000 0.198 213 K C 0.869 177.361 176.600 -0.180 0.000 1.042 213 K CA 1.219 57.344 56.287 -0.271 0.000 0.958 213 K CB 0.124 32.521 32.500 -0.173 0.000 0.766 213 K HN 0.782 nan 8.250 nan 0.000 0.474 214 D N -0.611 119.695 120.400 -0.156 0.000 2.501 214 D HA 0.094 4.746 4.640 0.020 0.000 0.226 214 D C 0.426 176.729 176.300 0.004 0.000 1.198 214 D CA -0.349 53.617 54.000 -0.057 0.000 0.830 214 D CB 0.327 41.113 40.800 -0.024 0.000 1.014 214 D HN 0.043 nan 8.370 nan 0.000 0.496 215 G N -0.473 108.331 108.800 0.007 0.000 2.735 215 G HA2 0.616 4.588 3.960 0.020 0.000 0.301 215 G HA3 0.616 4.588 3.960 0.020 0.000 0.301 215 G C -0.970 174.184 174.900 0.423 0.000 1.279 215 G CA -0.988 44.264 45.100 0.252 0.000 1.019 215 G HN 0.011 nan 8.290 nan 0.000 0.497 216 K N -0.582 120.065 120.400 0.411 0.000 2.259 216 K HA 0.648 4.980 4.320 0.020 0.000 0.252 216 K C -1.186 175.475 176.600 0.102 0.000 0.936 216 K CA -0.494 55.975 56.287 0.303 0.000 0.810 216 K CB 2.721 35.386 32.500 0.275 0.000 1.143 216 K HN 0.362 nan 8.250 nan 0.000 0.427 217 I N 1.145 121.635 120.570 -0.132 0.000 2.582 217 I HA 0.627 4.809 4.170 0.020 0.000 0.292 217 I C -0.521 175.235 176.117 -0.602 0.000 1.066 217 I CA -0.169 60.859 61.300 -0.454 0.000 1.053 217 I CB 1.786 39.173 38.000 -1.022 0.000 1.241 217 I HN 0.773 nan 8.210 nan 0.000 0.421 218 G N 6.331 114.540 108.800 -0.986 0.000 2.976 218 G HA2 0.687 4.659 3.960 0.020 0.000 0.276 218 G HA3 0.687 4.659 3.960 0.020 0.000 0.276 218 G C -1.783 172.754 174.900 -0.605 0.000 1.207 218 G CA -0.566 43.791 45.100 -1.239 0.000 0.803 218 G HN 0.698 nan 8.290 nan 0.000 0.572 219 I N -1.012 119.206 120.570 -0.587 0.000 2.828 219 I HA 0.552 4.733 4.170 0.020 0.000 0.295 219 I C -1.680 173.985 176.117 -0.754 0.000 1.459 219 I CA -0.783 60.185 61.300 -0.553 0.000 1.015 219 I CB 2.152 39.762 38.000 -0.649 0.000 1.345 219 I HN 0.399 nan 8.210 nan 0.000 0.449 220 V N 6.830 126.270 119.914 -0.790 0.000 2.495 220 V HA 0.570 4.701 4.120 0.020 0.000 0.298 220 V C -1.014 174.595 176.094 -0.809 0.000 1.031 220 V CA -0.310 61.616 62.300 -0.624 0.000 0.871 220 V CB 1.663 33.318 31.823 -0.280 0.000 0.988 220 V HN 0.451 nan 8.190 nan 0.000 0.432 221 F N 3.822 123.771 119.950 -0.001 0.000 2.532 221 F HA 0.495 5.033 4.527 0.018 0.000 0.321 221 F C 0.550 176.396 175.800 0.076 0.000 1.089 221 F CA -1.311 56.700 58.000 0.018 0.000 0.926 221 F CB 1.349 40.416 39.000 0.113 0.000 1.168 221 F HN 0.560 nan 8.300 nan 0.000 0.459 222 N N 2.492 121.338 118.700 0.243 0.000 2.508 222 N HA 0.195 4.947 4.740 0.020 0.000 0.264 222 N C -1.165 174.444 175.510 0.165 0.000 1.216 222 N CA -0.147 53.005 53.050 0.170 0.000 0.943 222 N CB 0.882 39.425 38.487 0.092 0.000 1.113 222 N HN 0.633 nan 8.380 nan 0.000 0.447 223 N N -0.443 118.360 118.700 0.172 0.000 2.324 223 N HA 0.345 5.097 4.740 0.020 0.000 0.285 223 N C -0.893 174.704 175.510 0.144 0.000 1.076 223 N CA -0.641 52.539 53.050 0.215 0.000 0.864 223 N CB 2.314 41.052 38.487 0.419 0.000 1.632 223 N HN 0.750 nan 8.380 nan 0.000 0.478 224 G N 0.125 108.889 108.800 -0.060 0.000 2.454 224 G HA2 0.368 4.340 3.960 0.020 0.000 0.329 224 G HA3 0.368 4.340 3.960 0.020 0.000 0.329 224 G C -1.508 173.223 174.900 -0.282 0.000 1.177 224 G CA -0.230 44.673 45.100 -0.328 0.000 0.951 224 G HN 0.436 nan 8.290 nan 0.000 0.485 225 Y N 2.004 122.192 120.300 -0.188 0.000 2.594 225 Y HA 0.564 5.125 4.550 0.018 0.000 0.342 225 Y C -1.003 174.668 175.900 -0.381 0.000 1.010 225 Y CA -2.260 55.691 58.100 -0.247 0.000 1.270 225 Y CB -0.267 38.182 38.460 -0.018 0.000 1.125 225 Y HN 0.235 nan 8.280 nan 0.000 0.513 226 F N 3.833 123.660 119.950 -0.204 0.000 2.394 226 F HA 0.445 4.982 4.527 0.017 0.000 0.340 226 F C 0.317 175.810 175.800 -0.511 0.000 1.105 226 F CA -0.548 57.325 58.000 -0.212 0.000 1.124 226 F CB 0.974 39.952 39.000 -0.036 0.000 1.145 226 F HN 0.366 nan 8.300 nan 0.000 0.505 227 E N 3.929 124.008 120.200 -0.201 0.000 2.288 227 E HA 0.389 4.750 4.350 0.020 0.000 0.268 227 E C -2.636 173.925 176.600 -0.064 0.000 0.885 227 E CA -2.331 53.913 56.400 -0.259 0.000 0.767 227 E CB 2.525 32.007 29.700 -0.362 0.000 1.220 227 E HN 0.208 nan 8.360 nan 0.000 0.427 228 P HA 0.118 nan 4.420 nan 0.000 0.282 228 P C -0.329 176.975 177.300 0.007 0.000 1.249 228 P CA -0.110 62.989 63.100 -0.002 0.000 0.806 228 P CB 1.477 33.179 31.700 0.003 0.000 0.984 229 A N 2.440 125.275 122.820 0.025 0.000 2.066 229 A HA 0.057 4.389 4.320 0.020 0.000 0.218 229 A C 1.141 178.740 177.584 0.025 0.000 1.157 229 A CA 1.635 53.691 52.037 0.031 0.000 0.670 229 A CB -0.650 18.375 19.000 0.042 0.000 0.804 229 A HN 0.747 nan 8.150 nan 0.000 0.453 230 S N -1.619 114.094 115.700 0.022 0.000 3.121 230 S HA 0.581 5.062 4.470 0.020 0.000 0.324 230 S C -0.577 174.032 174.600 0.015 0.000 1.192 230 S CA -0.159 58.052 58.200 0.018 0.000 0.937 230 S CB 0.733 63.945 63.200 0.019 0.000 1.336 230 S HN 0.562 nan 8.310 nan 0.000 0.664 237 R N 2.430 122.960 120.500 0.049 0.000 2.148 237 R HA 0.074 4.426 4.340 0.020 0.000 0.223 237 R C 2.097 178.457 176.300 0.099 0.000 1.088 237 R CA 1.542 57.683 56.100 0.068 0.000 0.985 237 R CB 0.073 30.395 30.300 0.036 0.000 0.880 237 R HN 0.353 nan 8.270 nan 0.000 0.451 238 A N 0.589 123.461 122.820 0.087 0.000 1.898 238 A HA -0.075 4.256 4.320 0.020 0.000 0.216 238 A C 2.210 179.820 177.584 0.044 0.000 1.181 238 A CA 1.430 53.510 52.037 0.073 0.000 0.620 238 A CB -0.545 18.481 19.000 0.044 0.000 0.819 238 A HN 0.200 nan 8.150 nan 0.000 0.442 239 V N -0.087 119.848 119.914 0.034 0.000 2.332 239 V HA -0.289 3.843 4.120 0.020 0.000 0.248 239 V C 2.647 178.799 176.094 0.096 0.000 1.055 239 V CA 2.430 64.752 62.300 0.036 0.000 1.038 239 V CB -0.791 31.059 31.823 0.045 0.000 0.651 239 V HN 0.637 nan 8.190 nan 0.000 0.450 240 R N -0.799 119.780 120.500 0.132 0.000 2.083 240 R HA -0.208 4.143 4.340 0.020 0.000 0.237 240 R C 2.236 178.642 176.300 0.178 0.000 1.137 240 R CA 2.185 58.394 56.100 0.181 0.000 0.951 240 R CB -0.436 29.958 30.300 0.156 0.000 0.851 240 R HN 0.520 nan 8.270 nan 0.000 0.434 241 F N 0.428 120.381 119.950 0.004 0.000 2.102 241 F HA -0.221 4.317 4.527 0.018 0.000 0.298 241 F C 1.968 177.736 175.800 -0.054 0.000 1.105 241 F CA 1.413 59.391 58.000 -0.036 0.000 1.239 241 F CB -0.126 38.808 39.000 -0.111 0.000 0.991 241 F HN -0.011 nan 8.300 nan 0.000 0.474 242 M N -0.062 119.375 119.600 -0.272 0.000 2.108 242 M HA -0.225 4.266 4.480 0.020 0.000 0.261 242 M C 2.317 178.369 176.300 -0.412 0.000 1.066 242 M CA 2.036 56.946 55.300 -0.650 0.000 1.107 242 M CB -1.884 29.972 32.600 -1.241 0.000 1.356 242 M HN 0.397 nan 8.290 nan 0.000 0.406 243 H N 0.462 119.457 119.070 -0.125 0.000 2.321 243 H HA -0.105 4.462 4.556 0.019 0.000 0.300 243 H C 1.935 177.224 175.328 -0.066 0.000 1.087 243 H CA 2.142 58.261 56.048 0.118 0.000 1.319 243 H CB -0.079 29.851 29.762 0.280 0.000 1.379 243 H HN 0.465 nan 8.280 nan 0.000 0.501 244 Q N -1.512 118.157 119.800 -0.219 0.000 2.224 244 Q HA -0.092 4.260 4.340 0.020 0.000 0.203 244 Q C 1.617 177.481 176.000 -0.227 0.000 0.970 244 Q CA 1.188 56.841 55.803 -0.250 0.000 0.865 244 Q CB 0.000 28.703 28.738 -0.059 0.000 0.922 244 Q HN 0.461 nan 8.270 nan 0.000 0.445 245 F N 0.874 120.511 119.950 -0.522 0.000 2.243 245 F HA 0.092 4.631 4.527 0.020 0.000 0.287 245 F C 1.826 177.399 175.800 -0.379 0.000 1.067 245 F CA 0.793 58.510 58.000 -0.472 0.000 1.304 245 F CB -0.119 38.312 39.000 -0.948 0.000 1.087 245 F HN -0.077 nan 8.300 nan 0.000 0.513 246 N N 0.434 118.685 118.700 -0.748 0.000 2.415 246 N HA -0.035 4.716 4.740 0.020 0.000 0.176 246 N C -0.133 174.991 175.510 -0.643 0.000 1.042 246 N CA 0.297 52.646 53.050 -1.167 0.000 0.902 246 N CB -0.184 37.838 38.487 -0.775 0.000 0.986 246 N HN 0.234 nan 8.380 nan 0.000 0.447 247 N N -0.290 118.203 118.700 -0.345 0.000 2.604 247 N HA 0.052 4.804 4.740 0.020 0.000 0.297 247 N C 1.054 176.354 175.510 -0.351 0.000 1.266 247 N CA -0.438 52.464 53.050 -0.247 0.000 0.961 247 N CB -0.241 38.150 38.487 -0.161 0.000 1.166 247 N HN 0.080 nan 8.380 nan 0.000 0.601 248 Y N -0.941 119.273 120.300 -0.144 0.000 2.283 248 Y HA -0.030 4.532 4.550 0.019 0.000 0.285 248 Y C -1.236 174.387 175.900 -0.463 0.000 1.176 248 Y CA 0.967 58.776 58.100 -0.485 0.000 1.229 248 Y CB -2.260 36.028 38.460 -0.288 0.000 0.975 248 Y HN 0.446 nan 8.280 nan 0.000 0.537 249 P HA -0.194 nan 4.420 nan 0.000 0.218 249 P C 1.874 179.068 177.300 -0.176 0.000 1.148 249 P CA 1.379 64.373 63.100 -0.177 0.000 0.822 249 P CB -0.101 31.462 31.700 -0.229 0.000 0.784 250 L N -1.683 119.392 121.223 -0.246 0.000 2.081 250 L HA -0.177 4.175 4.340 0.020 0.000 0.212 250 L C 1.792 178.380 176.870 -0.471 0.000 1.080 250 L CA 2.075 56.737 54.840 -0.297 0.000 0.754 250 L CB -1.113 40.677 42.059 -0.448 0.000 0.893 250 L HN -0.096 nan 8.230 nan 0.000 0.433 251 F N -2.296 117.533 119.950 -0.202 0.000 2.500 251 F HA 0.125 4.663 4.527 0.019 0.000 0.285 251 F C 2.085 177.711 175.800 -0.289 0.000 1.088 251 F CA 0.250 58.117 58.000 -0.221 0.000 1.432 251 F CB -0.325 38.532 39.000 -0.237 0.000 1.131 251 F HN -0.142 nan 8.300 nan 0.000 0.582 252 L N -0.198 120.857 121.223 -0.280 0.000 2.240 252 L HA -0.117 4.235 4.340 0.020 0.000 0.211 252 L C 1.927 178.533 176.870 -0.440 0.000 1.106 252 L CA 0.945 55.545 54.840 -0.399 0.000 0.793 252 L CB -0.547 41.124 42.059 -0.646 0.000 0.927 252 L HN 0.177 nan 8.230 nan 0.000 0.446 253 N N 0.002 118.541 118.700 -0.268 0.000 2.084 253 N HA -0.132 4.619 4.740 0.020 0.000 0.190 253 N C -0.947 174.553 175.510 -0.017 0.000 1.030 253 N CA 1.428 54.498 53.050 0.033 0.000 0.849 253 N CB -0.531 38.051 38.487 0.159 0.000 1.012 253 N HN 0.065 nan 8.380 nan 0.000 0.423 254 P HA -0.108 nan 4.420 nan 0.000 0.215 254 P C 1.107 178.342 177.300 -0.109 0.000 1.157 254 P CA 1.161 64.146 63.100 -0.191 0.000 0.868 254 P CB 0.069 31.560 31.700 -0.348 0.000 0.788 255 I N -3.031 117.461 120.570 -0.130 0.000 2.252 255 I HA -0.249 3.933 4.170 0.020 0.000 0.245 255 I C 1.998 177.963 176.117 -0.254 0.000 1.102 255 I CA 1.609 62.789 61.300 -0.200 0.000 1.385 255 I CB -0.417 37.419 38.000 -0.273 0.000 1.064 255 I HN -0.053 nan 8.210 nan 0.000 0.414 256 Y N -0.172 120.110 120.300 -0.031 0.000 2.479 256 Y HA 0.132 4.694 4.550 0.019 0.000 0.283 256 Y C 2.212 178.163 175.900 0.084 0.000 1.109 256 Y CA 0.586 58.715 58.100 0.049 0.000 1.239 256 Y CB 0.155 38.686 38.460 0.118 0.000 1.108 256 Y HN -0.079 nan 8.280 nan 0.000 0.548 257 R N -1.280 119.351 120.500 0.219 0.000 2.446 257 R HA 0.279 4.630 4.340 0.020 0.000 0.254 257 R C 1.090 177.445 176.300 0.091 0.000 0.918 257 R CA 0.611 56.814 56.100 0.171 0.000 1.069 257 R CB 0.840 31.269 30.300 0.214 0.000 1.194 257 R HN 0.295 nan 8.270 nan 0.000 0.534 258 G N 1.843 110.670 108.800 0.045 0.000 2.143 258 G HA2 -0.255 3.717 3.960 0.020 0.000 0.248 258 G HA3 -0.255 3.717 3.960 0.020 0.000 0.248 258 G C -0.381 174.529 174.900 0.016 0.000 0.991 258 G CA 0.632 45.741 45.100 0.015 0.000 0.689 258 G HN 0.382 nan 8.290 nan 0.000 0.522 259 D N -1.922 118.483 120.400 0.008 0.000 2.622 259 D HA 0.507 5.159 4.640 0.020 0.000 0.255 259 D C -0.299 175.972 176.300 -0.048 0.000 1.246 259 D CA -0.688 53.333 54.000 0.036 0.000 0.795 259 D CB 0.640 41.521 40.800 0.136 0.000 1.369 259 D HN -0.049 nan 8.370 nan 0.000 0.425 260 Y N 0.575 120.938 120.300 0.104 0.000 2.457 260 Y HA 0.272 4.834 4.550 0.020 0.000 0.341 260 Y C -1.379 174.547 175.900 0.043 0.000 1.240 260 Y CA -0.994 57.116 58.100 0.018 0.000 1.437 260 Y CB -0.085 38.332 38.460 -0.072 0.000 1.328 260 Y HN 0.099 nan 8.280 nan 0.000 0.588 261 P HA -0.045 nan 4.420 nan 0.000 0.269 261 P C 0.662 178.045 177.300 0.138 0.000 1.215 261 P CA -0.016 63.175 63.100 0.152 0.000 0.780 261 P CB 0.646 32.413 31.700 0.111 0.000 0.898 262 E N 1.956 122.228 120.200 0.120 0.000 2.070 262 E HA -0.197 4.165 4.350 0.020 0.000 0.197 262 E C 1.336 177.999 176.600 0.104 0.000 1.004 262 E CA 1.443 57.904 56.400 0.101 0.000 0.805 262 E CB -0.265 29.487 29.700 0.088 0.000 0.744 262 E HN 0.365 nan 8.360 nan 0.000 0.451 263 L N 0.483 121.788 121.223 0.137 0.000 2.217 263 L HA -0.092 4.260 4.340 0.020 0.000 0.211 263 L C 2.545 179.577 176.870 0.269 0.000 1.107 263 L CA 0.263 55.225 54.840 0.202 0.000 0.783 263 L CB -0.145 42.079 42.059 0.274 0.000 0.919 263 L HN 0.117 nan 8.230 nan 0.000 0.442 264 V N 0.376 120.402 119.914 0.187 0.000 2.307 264 V HA -0.272 3.860 4.120 0.020 0.000 0.245 264 V C 2.423 178.529 176.094 0.020 0.000 1.045 264 V CA 1.543 63.937 62.300 0.155 0.000 1.024 264 V CB -0.270 31.623 31.823 0.116 0.000 0.651 264 V HN 0.338 nan 8.190 nan 0.000 0.449 265 L N -0.435 120.785 121.223 -0.006 0.000 2.046 265 L HA -0.180 4.172 4.340 0.020 0.000 0.208 265 L C 2.623 179.430 176.870 -0.104 0.000 1.077 265 L CA 1.604 56.388 54.840 -0.093 0.000 0.747 265 L CB -0.728 41.330 42.059 -0.003 0.000 0.896 265 L HN 0.391 nan 8.230 nan 0.000 0.432 266 E N -0.183 120.008 120.200 -0.015 0.000 2.070 266 E HA -0.287 4.075 4.350 0.020 0.000 0.197 266 E C 2.055 178.610 176.600 -0.074 0.000 1.004 266 E CA 1.846 58.227 56.400 -0.031 0.000 0.805 266 E CB -0.262 29.448 29.700 0.017 0.000 0.744 266 E HN 0.429 nan 8.360 nan 0.000 0.451 267 F N 0.402 120.233 119.950 -0.198 0.000 2.234 267 F HA 0.053 4.591 4.527 0.019 0.000 0.296 267 F C 1.799 177.343 175.800 -0.426 0.000 1.089 267 F CA 1.427 59.262 58.000 -0.274 0.000 1.343 267 F CB 0.158 39.032 39.000 -0.209 0.000 1.040 267 F HN -0.092 nan 8.300 nan 0.000 0.498 268 A N -0.716 121.682 122.820 -0.702 0.000 2.508 268 A HA 0.279 4.611 4.320 0.020 0.000 0.250 268 A C 1.715 178.674 177.584 -1.041 0.000 1.208 268 A CA 0.073 51.398 52.037 -1.185 0.000 0.960 268 A CB -0.394 17.716 19.000 -1.482 0.000 1.099 268 A HN 0.244 nan 8.150 nan 0.000 0.542 269 R N 1.775 121.852 120.500 -0.705 0.000 2.096 269 R HA -0.217 4.135 4.340 0.020 0.000 0.240 269 R C 1.678 177.669 176.300 -0.515 0.000 1.139 269 R CA 2.475 58.274 56.100 -0.502 0.000 0.952 269 R CB -0.517 29.607 30.300 -0.293 0.000 0.854 269 R HN 0.520 nan 8.270 nan 0.000 0.436 270 E N -0.972 118.817 120.200 -0.685 0.000 2.265 270 E HA -0.194 4.167 4.350 0.020 0.000 0.196 270 E C 0.951 177.237 176.600 -0.524 0.000 0.996 270 E CA 1.344 57.400 56.400 -0.574 0.000 0.832 270 E CB -0.236 29.065 29.700 -0.666 0.000 0.756 270 E HN 0.585 nan 8.360 nan 0.000 0.491 271 Y N -0.293 119.638 120.300 -0.615 0.000 2.497 271 Y HA 0.321 4.884 4.550 0.022 0.000 0.265 271 Y C 0.668 176.373 175.900 -0.325 0.000 1.111 271 Y CA -0.311 57.381 58.100 -0.680 0.000 1.288 271 Y CB -0.075 37.889 38.460 -0.827 0.000 1.082 271 Y HN -0.031 nan 8.280 nan 0.000 0.536 272 L N 1.718 122.790 121.223 -0.252 0.000 2.439 272 L HA 0.283 4.635 4.340 0.020 0.000 0.261 272 L C -2.009 174.819 176.870 -0.070 0.000 1.153 272 L CA -2.022 52.687 54.840 -0.217 0.000 0.808 272 L CB 0.467 42.226 42.059 -0.500 0.000 1.126 272 L HN -0.141 nan 8.230 nan 0.000 0.460 273 P HA -0.048 nan 4.420 nan 0.000 0.269 273 P C 0.217 177.565 177.300 0.080 0.000 1.217 273 P CA -0.002 63.112 63.100 0.022 0.000 0.783 273 P CB 0.548 32.246 31.700 -0.004 0.000 0.898 274 E N 1.449 121.683 120.200 0.057 0.000 2.051 274 E HA -0.201 4.161 4.350 0.020 0.000 0.192 274 E C 0.186 176.800 176.600 0.022 0.000 0.991 274 E CA 1.305 57.732 56.400 0.045 0.000 0.799 274 E CB -0.189 29.522 29.700 0.019 0.000 0.748 274 E HN 0.456 nan 8.360 nan 0.000 0.449 275 N N -0.109 118.591 118.700 0.001 0.000 2.453 275 N HA 0.055 4.807 4.740 0.020 0.000 0.270 275 N C 0.165 175.627 175.510 -0.080 0.000 1.195 275 N CA -0.188 52.825 53.050 -0.063 0.000 0.902 275 N CB 0.369 38.836 38.487 -0.033 0.000 1.186 275 N HN 0.298 nan 8.380 nan 0.000 0.510 276 Y N 0.288 120.545 120.300 -0.072 0.000 2.256 276 Y HA -0.060 4.502 4.550 0.021 0.000 0.288 276 Y C 1.585 177.527 175.900 0.070 0.000 1.155 276 Y CA 1.016 59.026 58.100 -0.151 0.000 1.203 276 Y CB -0.154 38.090 38.460 -0.360 0.000 0.980 276 Y HN -0.088 nan 8.280 nan 0.000 0.530 277 K N 0.324 120.241 120.400 -0.805 0.000 2.280 277 K HA -0.153 4.179 4.320 0.020 0.000 0.202 277 K C 1.186 177.709 176.600 -0.127 0.000 1.047 277 K CA 1.317 57.328 56.287 -0.459 0.000 0.942 277 K CB -0.219 31.975 32.500 -0.510 0.000 0.739 277 K HN 0.385 nan 8.250 nan 0.000 0.457 278 D N 1.114 121.465 120.400 -0.082 0.000 2.263 278 D HA -0.131 4.520 4.640 0.020 0.000 0.208 278 D C 0.981 177.305 176.300 0.041 0.000 0.971 278 D CA 1.067 55.059 54.000 -0.014 0.000 0.867 278 D CB -0.043 40.755 40.800 -0.004 0.000 0.929 278 D HN 0.209 nan 8.370 nan 0.000 0.492 279 D N -0.648 119.820 120.400 0.115 0.000 2.350 279 D HA 0.023 4.674 4.640 0.020 0.000 0.213 279 D C 1.915 178.254 176.300 0.065 0.000 1.031 279 D CA -0.001 54.067 54.000 0.112 0.000 0.861 279 D CB 0.233 41.144 40.800 0.185 0.000 0.926 279 D HN 0.151 nan 8.370 nan 0.000 0.520 280 M N 0.968 120.609 119.600 0.068 0.000 2.229 280 M HA -0.100 4.391 4.480 0.020 0.000 0.264 280 M C 2.361 178.664 176.300 0.005 0.000 1.063 280 M CA 0.880 56.200 55.300 0.034 0.000 1.114 280 M CB -0.730 31.891 32.600 0.035 0.000 1.387 280 M HN -0.001 nan 8.290 nan 0.000 0.420 281 S N 0.160 115.862 115.700 0.004 0.000 2.383 281 S HA -0.147 4.335 4.470 0.020 0.000 0.227 281 S C 1.650 176.246 174.600 -0.007 0.000 1.026 281 S CA 1.277 59.476 58.200 -0.001 0.000 0.981 281 S CB -0.309 62.890 63.200 -0.001 0.000 0.818 281 S HN 0.364 nan 8.310 nan 0.000 0.472 282 E N 1.608 121.805 120.200 -0.005 0.000 2.106 282 E HA 0.135 4.497 4.350 0.020 0.000 0.192 282 E C 1.913 178.503 176.600 -0.018 0.000 0.984 282 E CA 0.990 57.384 56.400 -0.011 0.000 0.806 282 E CB -0.547 29.149 29.700 -0.007 0.000 0.750 282 E HN 0.622 nan 8.360 nan 0.000 0.458 283 I N 0.973 121.533 120.570 -0.017 0.000 2.454 283 I HA -0.262 3.920 4.170 0.020 0.000 0.254 283 I C 1.575 177.682 176.117 -0.017 0.000 1.156 283 I CA 1.042 62.335 61.300 -0.012 0.000 1.433 283 I CB -0.225 37.754 38.000 -0.035 0.000 1.082 283 I HN 0.130 nan 8.210 nan 0.000 0.432 284 Q N 0.779 120.560 119.800 -0.032 0.000 2.431 284 Q HA -0.076 4.276 4.340 0.020 0.000 0.210 284 Q C 0.344 176.307 176.000 -0.061 0.000 0.958 284 Q CA -0.031 55.740 55.803 -0.053 0.000 0.957 284 Q CB -0.225 28.495 28.738 -0.031 0.000 1.007 284 Q HN 0.295 nan 8.270 nan 0.000 0.511 285 E N 2.653 122.823 120.200 -0.051 0.000 2.652 285 E HA -0.126 4.236 4.350 0.020 0.000 0.255 285 E C -0.346 176.208 176.600 -0.077 0.000 0.952 285 E CA 0.429 56.792 56.400 -0.061 0.000 0.947 285 E CB 0.379 30.028 29.700 -0.084 0.000 0.912 285 E HN -0.030 nan 8.360 nan 0.000 0.489 286 K N 5.359 125.723 120.400 -0.059 0.000 2.412 286 K HA 0.119 4.451 4.320 0.020 0.000 0.281 286 K C 0.034 176.602 176.600 -0.054 0.000 1.027 286 K CA -0.237 56.017 56.287 -0.055 0.000 0.989 286 K CB 0.092 32.589 32.500 -0.004 0.000 0.935 286 K HN 0.613 nan 8.250 nan 0.000 0.475 287 I N 0.340 120.870 120.570 -0.067 0.000 2.822 287 I HA 0.308 4.490 4.170 0.020 0.000 0.312 287 I C -0.067 176.056 176.117 0.011 0.000 1.011 287 I CA -0.825 60.439 61.300 -0.061 0.000 1.105 287 I CB 1.711 39.663 38.000 -0.080 0.000 1.291 287 I HN 0.502 nan 8.210 nan 0.000 0.474 288 D N 1.814 122.215 120.400 0.002 0.000 2.380 288 D HA 0.192 4.844 4.640 0.020 0.000 0.212 288 D C -0.243 176.246 176.300 0.315 0.000 1.021 288 D CA 1.184 55.280 54.000 0.160 0.000 0.884 288 D CB 0.607 41.538 40.800 0.218 0.000 1.001 288 D HN 0.543 nan 8.370 nan 0.000 0.506 289 F N -1.351 118.689 119.950 0.151 0.000 2.693 289 F HA 0.539 5.077 4.527 0.018 0.000 0.309 289 F C -1.554 174.355 175.800 0.182 0.000 1.129 289 F CA -1.381 56.743 58.000 0.207 0.000 0.948 289 F CB 1.007 40.210 39.000 0.338 0.000 1.315 289 F HN -0.405 nan 8.300 nan 0.000 0.447 290 V N 1.821 121.963 119.914 0.380 0.000 2.435 290 V HA 0.776 4.908 4.120 0.020 0.000 0.290 290 V C 0.308 176.650 176.094 0.414 0.000 1.030 290 V CA -0.356 62.105 62.300 0.268 0.000 0.881 290 V CB 1.431 33.405 31.823 0.253 0.000 0.983 290 V HN 1.145 nan 8.190 nan 0.000 0.445 291 G N 4.861 113.811 108.800 0.250 0.000 2.335 291 G HA2 0.669 4.641 3.960 0.020 0.000 0.316 291 G HA3 0.669 4.641 3.960 0.020 0.000 0.316 291 G C -0.979 174.016 174.900 0.159 0.000 1.129 291 G CA -0.482 44.766 45.100 0.247 0.000 0.899 291 G HN 0.580 nan 8.290 nan 0.000 0.448 292 L N 2.576 123.931 121.223 0.221 0.000 2.341 292 L HA 0.410 4.762 4.340 0.020 0.000 0.278 292 L C -0.642 176.353 176.870 0.209 0.000 1.005 292 L CA -1.208 53.786 54.840 0.256 0.000 0.818 292 L CB 1.923 44.152 42.059 0.283 0.000 1.259 292 L HN 0.365 nan 8.230 nan 0.000 0.418 293 N N 2.057 120.875 118.700 0.197 0.000 2.487 293 N HA 0.499 5.251 4.740 0.020 0.000 0.292 293 N C -1.357 174.290 175.510 0.228 0.000 1.108 293 N CA -0.296 52.842 53.050 0.146 0.000 0.956 293 N CB 1.874 40.442 38.487 0.136 0.000 1.176 293 N HN 0.449 nan 8.380 nan 0.000 0.484 294 Y N 0.847 121.119 120.300 -0.046 0.000 2.442 294 Y HA 0.310 4.874 4.550 0.025 0.000 0.330 294 Y C -1.145 174.649 175.900 -0.176 0.000 1.100 294 Y CA -0.530 57.581 58.100 0.019 0.000 1.034 294 Y CB 0.679 39.217 38.460 0.130 0.000 1.285 294 Y HN 0.585 nan 8.280 nan 0.000 0.440 295 Y N 1.783 121.600 120.300 -0.805 0.000 2.731 295 Y HA 0.425 4.993 4.550 0.031 0.000 0.269 295 Y C 0.721 176.366 175.900 -0.424 0.000 1.156 295 Y CA 0.426 58.322 58.100 -0.341 0.000 1.191 295 Y CB 1.125 39.502 38.460 -0.138 0.000 1.382 295 Y HN 0.480 nan 8.280 nan 0.000 0.477 296 S N -0.742 114.545 115.700 -0.688 0.000 2.588 296 S HA 0.735 5.217 4.470 0.020 0.000 0.275 296 S C -0.590 173.790 174.600 -0.366 0.000 1.130 296 S CA -0.392 57.588 58.200 -0.367 0.000 0.855 296 S CB 1.394 64.310 63.200 -0.474 0.000 1.116 296 S HN 0.325 nan 8.310 nan 0.000 0.472 297 G N 1.633 110.282 108.800 -0.251 0.000 2.432 297 G HA2 0.683 4.655 3.960 0.020 0.000 0.331 297 G HA3 0.683 4.655 3.960 0.020 0.000 0.331 297 G C -1.590 172.975 174.900 -0.558 0.000 1.170 297 G CA -0.394 44.567 45.100 -0.231 0.000 0.943 297 G HN 0.711 nan 8.290 nan 0.000 0.483 298 H N 0.525 119.578 119.070 -0.029 0.000 2.759 298 H HA 0.300 4.866 4.556 0.017 0.000 0.354 298 H C -1.157 174.288 175.328 0.195 0.000 1.074 298 H CA -0.599 55.542 56.048 0.155 0.000 1.226 298 H CB 2.516 32.529 29.762 0.417 0.000 1.648 298 H HN 0.348 nan 8.280 nan 0.000 0.529 299 L N 3.405 124.804 121.223 0.294 0.000 2.290 299 L HA 0.330 4.682 4.340 0.020 0.000 0.284 299 L C -0.682 176.339 176.870 0.252 0.000 1.078 299 L CA -0.274 54.682 54.840 0.194 0.000 0.815 299 L CB 0.814 42.945 42.059 0.121 0.000 1.162 299 L HN 0.345 nan 8.230 nan 0.000 0.435 300 V N 5.053 125.057 119.914 0.150 0.000 2.769 300 V HA 0.635 4.767 4.120 0.020 0.000 0.312 300 V C -0.551 175.550 176.094 0.011 0.000 1.061 300 V CA -0.813 61.516 62.300 0.047 0.000 0.931 300 V CB 2.089 33.900 31.823 -0.020 0.000 1.010 300 V HN 0.846 nan 8.190 nan 0.000 0.433 301 K N 2.778 123.160 120.400 -0.028 0.000 2.477 301 K HA 0.640 4.972 4.320 0.020 0.000 0.255 301 K C -0.931 175.666 176.600 -0.004 0.000 0.952 301 K CA -0.739 55.555 56.287 0.012 0.000 0.826 301 K CB 2.175 34.691 32.500 0.027 0.000 1.331 301 K HN 0.383 nan 8.250 nan 0.000 0.437 302 F N 2.060 121.964 119.950 -0.077 0.000 2.563 302 F HA 0.161 4.701 4.527 0.022 0.000 0.363 302 F C -0.256 175.494 175.800 -0.082 0.000 1.123 302 F CA 0.895 58.839 58.000 -0.094 0.000 1.307 302 F CB 0.742 39.695 39.000 -0.079 0.000 1.115 302 F HN 0.677 nan 8.300 nan 0.000 0.592 303 D N 7.438 127.308 120.400 -0.883 0.000 2.470 303 D HA 0.256 4.908 4.640 0.020 0.000 0.233 303 D C -2.672 173.174 176.300 -0.757 0.000 1.372 303 D CA -1.344 52.328 54.000 -0.548 0.000 0.994 303 D CB 1.742 42.353 40.800 -0.315 0.000 1.377 303 D HN 0.179 nan 8.370 nan 0.000 0.586 309 K N -1.318 118.837 120.400 -0.409 0.000 3.209 309 K HA -0.148 4.184 4.320 0.020 0.000 0.289 309 K C -0.259 175.942 176.600 -0.666 0.000 1.191 309 K CA 1.152 57.060 56.287 -0.630 0.000 0.851 309 K CB -2.725 29.417 32.500 -0.597 0.000 1.242 309 K HN 1.508 nan 8.250 nan 0.000 0.480 310 V N 0.203 119.840 119.914 -0.462 0.000 2.760 310 V HA 0.759 4.890 4.120 0.020 0.000 0.309 310 V C -0.103 175.765 176.094 -0.377 0.000 1.077 310 V CA -0.117 61.949 62.300 -0.390 0.000 0.910 310 V CB 2.373 33.999 31.823 -0.329 0.000 1.008 310 V HN 0.497 nan 8.190 nan 0.000 0.424 311 S N 3.657 119.146 115.700 -0.351 0.000 2.599 311 S HA 0.830 5.312 4.470 0.020 0.000 0.287 311 S C -1.045 173.361 174.600 -0.324 0.000 1.105 311 S CA -0.674 57.342 58.200 -0.307 0.000 0.899 311 S CB 1.770 64.887 63.200 -0.138 0.000 1.100 311 S HN 0.298 nan 8.310 nan 0.000 0.482 312 F N 0.780 120.741 119.950 0.018 0.000 2.379 312 F HA 0.570 5.111 4.527 0.023 0.000 0.332 312 F C -0.001 175.839 175.800 0.066 0.000 1.096 312 F CA -0.803 57.236 58.000 0.065 0.000 1.105 312 F CB 1.557 40.615 39.000 0.097 0.000 1.189 312 F HN 0.350 nan 8.300 nan 0.000 0.515 313 V N 2.232 122.311 119.914 0.276 0.000 2.357 313 V HA 0.192 4.324 4.120 0.020 0.000 0.284 313 V C 0.027 176.228 176.094 0.179 0.000 1.018 313 V CA -1.129 61.277 62.300 0.176 0.000 0.841 313 V CB 1.049 32.943 31.823 0.119 0.000 0.991 313 V HN 0.694 nan 8.190 nan 0.000 0.437 314 E N 4.115 124.402 120.200 0.146 0.000 2.413 314 E HA 0.231 4.593 4.350 0.020 0.000 0.263 314 E C -0.217 176.442 176.600 0.098 0.000 1.015 314 E CA 0.140 56.613 56.400 0.121 0.000 0.916 314 E CB 0.903 30.663 29.700 0.100 0.000 0.947 314 E HN 0.528 nan 8.360 nan 0.000 0.440 315 R N 1.878 122.432 120.500 0.091 0.000 2.892 315 R HA 0.148 4.500 4.340 0.020 0.000 0.265 315 R C 0.238 176.581 176.300 0.070 0.000 1.025 315 R CA -0.910 55.235 56.100 0.075 0.000 0.982 315 R CB 0.983 31.326 30.300 0.071 0.000 1.185 315 R HN 0.485 nan 8.270 nan 0.000 0.484 316 D N 0.651 121.088 120.400 0.062 0.000 1.544 316 D HA -0.032 4.620 4.640 0.020 0.000 0.318 316 D C -0.149 176.193 176.300 0.070 0.000 1.307 316 D CA 0.990 55.026 54.000 0.060 0.000 1.092 316 D CB 0.006 40.837 40.800 0.052 0.000 1.993 316 D HN 0.182 nan 8.370 nan 0.000 0.653 317 L N -1.100 120.164 121.223 0.070 0.000 0.917 317 L HA -0.171 4.181 4.340 0.020 0.000 0.366 317 L C -2.157 174.774 176.870 0.101 0.000 1.004 317 L CA -0.118 54.772 54.840 0.084 0.000 1.219 317 L CB -1.686 40.426 42.059 0.088 0.000 0.252 317 L HN 0.327 nan 8.230 nan 0.000 0.192 318 P HA 0.127 nan 4.420 nan 0.000 0.265 318 P C -0.587 176.821 177.300 0.180 0.000 1.187 318 P CA 0.253 63.442 63.100 0.148 0.000 0.766 318 P CB 0.515 32.316 31.700 0.169 0.000 0.820 319 K N 0.548 121.055 120.400 0.179 0.000 2.350 319 K HA 0.501 4.833 4.320 0.020 0.000 0.241 319 K C 0.630 177.326 176.600 0.159 0.000 0.994 319 K CA -0.726 55.659 56.287 0.163 0.000 0.839 319 K CB 1.674 34.240 32.500 0.110 0.000 1.244 319 K HN 0.455 nan 8.250 nan 0.000 0.443 320 T N -2.363 112.201 114.554 0.017 0.000 2.852 320 T HA 0.315 4.677 4.350 0.020 0.000 0.281 320 T C 1.244 175.771 174.700 -0.288 0.000 0.993 320 T CA -0.242 61.672 62.100 -0.309 0.000 0.933 320 T CB 1.088 69.591 68.868 -0.609 0.000 1.187 320 T HN 0.543 nan 8.240 nan 0.000 0.559 321 A N 0.075 122.630 122.820 -0.442 0.000 2.121 321 A HA 0.054 4.386 4.320 0.020 0.000 0.218 321 A C 2.226 179.579 177.584 -0.385 0.000 1.154 321 A CA 0.864 52.711 52.037 -0.317 0.000 0.679 321 A CB -0.909 17.912 19.000 -0.299 0.000 0.795 321 A HN 0.738 nan 8.150 nan 0.000 0.458 322 M N -1.502 117.727 119.600 -0.617 0.000 2.476 322 M HA 0.072 4.564 4.480 0.020 0.000 0.262 322 M C 1.617 177.640 176.300 -0.461 0.000 1.079 322 M CA 0.981 55.808 55.300 -0.789 0.000 1.104 322 M CB -1.298 30.156 32.600 -1.910 0.000 1.409 322 M HN 0.793 nan 8.290 nan 0.000 0.467 323 G N -0.374 108.277 108.800 -0.248 0.000 2.143 323 G HA2 -0.196 3.776 3.960 0.020 0.000 0.248 323 G HA3 -0.196 3.776 3.960 0.020 0.000 0.248 323 G C -0.553 174.444 174.900 0.161 0.000 0.991 323 G CA -0.227 44.860 45.100 -0.020 0.000 0.689 323 G HN 0.406 nan 8.290 nan 0.000 0.522 324 W N 1.619 122.905 121.300 -0.023 0.000 2.311 324 W HA 0.568 5.245 4.660 0.029 0.000 0.310 324 W C 0.688 177.208 176.519 0.003 0.000 1.274 324 W CA -1.507 55.824 57.345 -0.023 0.000 1.215 324 W CB 0.124 29.578 29.460 -0.010 0.000 1.227 324 W HN 0.256 nan 8.180 nan 0.000 0.523 325 E N 2.385 122.687 120.200 0.171 0.000 2.384 325 E HA 0.114 4.476 4.350 0.020 0.000 0.266 325 E C -0.216 176.504 176.600 0.200 0.000 1.012 325 E CA -0.049 56.433 56.400 0.137 0.000 0.901 325 E CB 0.753 30.487 29.700 0.057 0.000 0.967 325 E HN 0.226 nan 8.360 nan 0.000 0.435 326 I N 3.542 124.266 120.570 0.256 0.000 2.322 326 I HA 0.078 4.260 4.170 0.020 0.000 0.292 326 I C -0.607 175.650 176.117 0.234 0.000 1.060 326 I CA -0.297 61.209 61.300 0.342 0.000 1.309 326 I CB 0.620 38.866 38.000 0.410 0.000 1.415 326 I HN 0.202 nan 8.210 nan 0.000 0.492 327 V N 8.658 128.732 119.914 0.268 0.000 2.465 327 V HA 0.182 4.314 4.120 0.020 0.000 0.263 327 V C -1.817 174.384 176.094 0.179 0.000 0.981 327 V CA -0.898 61.532 62.300 0.218 0.000 0.838 327 V CB 1.096 33.086 31.823 0.277 0.000 1.068 327 V HN 0.557 nan 8.190 nan 0.000 0.458 328 P HA -0.168 nan 4.420 nan 0.000 0.219 328 P C 1.609 178.782 177.300 -0.212 0.000 1.146 328 P CA 1.106 63.873 63.100 -0.555 0.000 0.808 328 P CB 0.313 31.655 31.700 -0.595 0.000 0.779 329 E N -0.320 119.835 120.200 -0.075 0.000 2.268 329 E HA -0.099 4.262 4.350 0.020 0.000 0.195 329 E C 2.116 178.598 176.600 -0.198 0.000 0.995 329 E CA 1.444 57.808 56.400 -0.059 0.000 0.836 329 E CB -1.554 28.147 29.700 0.002 0.000 0.763 329 E HN 0.197 nan 8.360 nan 0.000 0.491 330 G N 2.350 110.999 108.800 -0.252 0.000 2.469 330 G HA2 -0.289 3.683 3.960 0.020 0.000 0.219 330 G HA3 -0.289 3.683 3.960 0.020 0.000 0.219 330 G C 1.634 176.083 174.900 -0.750 0.000 1.150 330 G CA 1.021 45.783 45.100 -0.563 0.000 0.763 330 G HN 0.349 nan 8.290 nan 0.000 0.561 331 I N -0.879 119.248 120.570 -0.738 0.000 2.286 331 I HA -0.131 4.051 4.170 0.020 0.000 0.248 331 I C 2.416 178.471 176.117 -0.103 0.000 1.115 331 I CA 1.239 62.276 61.300 -0.439 0.000 1.392 331 I CB -0.045 37.967 38.000 0.020 0.000 1.065 331 I HN 0.366 nan 8.210 nan 0.000 0.418 332 Y N 0.005 120.215 120.300 -0.151 0.000 2.163 332 Y HA -0.322 4.239 4.550 0.019 0.000 0.288 332 Y C 2.245 178.084 175.900 -0.102 0.000 1.136 332 Y CA 1.943 59.988 58.100 -0.092 0.000 1.147 332 Y CB -0.710 37.708 38.460 -0.070 0.000 0.987 332 Y HN 0.337 nan 8.280 nan 0.000 0.509 333 W N 0.734 121.832 121.300 -0.337 0.000 2.318 333 W HA -0.294 4.378 4.660 0.019 0.000 0.313 333 W C 2.162 178.506 176.519 -0.292 0.000 1.221 333 W CA 2.491 59.584 57.345 -0.420 0.000 1.266 333 W CB -0.605 28.440 29.460 -0.692 0.000 1.150 333 W HN 0.227 nan 8.180 nan 0.000 0.496 334 I N 0.173 120.734 120.570 -0.015 0.000 2.394 334 I HA -0.224 3.958 4.170 0.020 0.000 0.251 334 I C 2.245 178.308 176.117 -0.090 0.000 1.136 334 I CA 1.437 62.766 61.300 0.049 0.000 1.425 334 I CB -0.450 37.733 38.000 0.305 0.000 1.079 334 I HN 0.016 nan 8.210 nan 0.000 0.425 335 L N -0.246 120.882 121.223 -0.160 0.000 2.072 335 L HA -0.161 4.191 4.340 0.020 0.000 0.205 335 L C 2.464 179.157 176.870 -0.294 0.000 1.079 335 L CA 0.911 55.649 54.840 -0.171 0.000 0.752 335 L CB -0.659 41.334 42.059 -0.110 0.000 0.906 335 L HN 0.066 nan 8.230 nan 0.000 0.436 336 K N 0.226 120.337 120.400 -0.482 0.000 2.057 336 K HA -0.184 4.148 4.320 0.020 0.000 0.207 336 K C 2.091 178.420 176.600 -0.452 0.000 1.049 336 K CA 1.234 57.210 56.287 -0.518 0.000 0.931 336 K CB -0.255 31.809 32.500 -0.727 0.000 0.714 336 K HN 0.004 nan 8.250 nan 0.000 0.440 337 K N 1.069 121.119 120.400 -0.583 0.000 2.057 337 K HA -0.053 4.279 4.320 0.020 0.000 0.206 337 K C 1.991 178.489 176.600 -0.171 0.000 1.050 337 K CA 0.676 56.651 56.287 -0.519 0.000 0.935 337 K CB -0.561 31.329 32.500 -1.016 0.000 0.715 337 K HN -0.054 nan 8.250 nan 0.000 0.439 338 V N 0.718 120.525 119.914 -0.177 0.000 2.358 338 V HA -0.251 3.881 4.120 0.020 0.000 0.246 338 V C 2.204 178.175 176.094 -0.204 0.000 1.047 338 V CA 2.295 64.400 62.300 -0.325 0.000 1.035 338 V CB -0.292 31.143 31.823 -0.647 0.000 0.658 338 V HN 0.441 nan 8.190 nan 0.000 0.452 339 K N 0.414 120.694 120.400 -0.199 0.000 2.002 339 K HA -0.223 4.108 4.320 0.020 0.000 0.209 339 K C 1.961 178.455 176.600 -0.176 0.000 1.048 339 K CA 2.415 58.601 56.287 -0.169 0.000 0.930 339 K CB -0.453 31.949 32.500 -0.164 0.000 0.714 339 K HN 0.601 nan 8.250 nan 0.000 0.438 340 E N 0.080 120.162 120.200 -0.196 0.000 2.110 340 E HA -0.181 4.181 4.350 0.020 0.000 0.193 340 E C 2.022 178.492 176.600 -0.215 0.000 0.988 340 E CA 1.614 57.901 56.400 -0.188 0.000 0.804 340 E CB 0.019 29.601 29.700 -0.196 0.000 0.745 340 E HN 0.472 nan 8.360 nan 0.000 0.458 341 E N -0.850 119.195 120.200 -0.258 0.000 2.086 341 E HA -0.083 4.279 4.350 0.020 0.000 0.190 341 E C 0.905 177.051 176.600 -0.756 0.000 0.975 341 E CA 0.836 56.943 56.400 -0.488 0.000 0.813 341 E CB 0.262 29.677 29.700 -0.474 0.000 0.768 341 E HN 0.315 nan 8.360 nan 0.000 0.457 342 Y N -1.073 119.119 120.300 -0.181 0.000 2.448 342 Y HA 0.210 4.771 4.550 0.020 0.000 0.257 342 Y C 0.196 175.798 175.900 -0.497 0.000 1.089 342 Y CA -0.510 57.355 58.100 -0.391 0.000 1.245 342 Y CB 0.442 38.612 38.460 -0.482 0.000 1.282 342 Y HN -0.126 nan 8.280 nan 0.000 0.529 343 N N 1.436 120.013 118.700 -0.204 0.000 2.705 343 N HA -0.130 4.622 4.740 0.020 0.000 0.255 343 N C -2.865 172.553 175.510 -0.154 0.000 1.008 343 N CA 0.176 53.128 53.050 -0.164 0.000 0.742 343 N CB -0.374 38.035 38.487 -0.130 0.000 0.906 343 N HN 0.162 nan 8.380 nan 0.000 0.541 344 P HA 0.129 nan 4.420 nan 0.000 0.272 344 P C -1.723 175.617 177.300 0.066 0.000 1.223 344 P CA -1.029 62.085 63.100 0.023 0.000 0.784 344 P CB 0.517 32.288 31.700 0.119 0.000 0.923 345 P HA -0.046 nan 4.420 nan 0.000 0.217 345 P C 0.059 177.418 177.300 0.099 0.000 1.151 345 P CA 1.455 64.617 63.100 0.102 0.000 0.828 345 P CB 0.568 32.346 31.700 0.130 0.000 0.788 346 E N -0.975 119.320 120.200 0.157 0.000 2.317 346 E HA 0.502 4.864 4.350 0.020 0.000 0.270 346 E C -1.264 175.441 176.600 0.174 0.000 0.885 346 E CA -0.960 55.518 56.400 0.130 0.000 0.760 346 E CB 3.006 32.829 29.700 0.205 0.000 1.227 346 E HN -0.287 nan 8.360 nan 0.000 0.434 347 V N 2.227 122.156 119.914 0.026 0.000 2.735 347 V HA 0.458 4.590 4.120 0.020 0.000 0.310 347 V C -1.349 174.684 176.094 -0.101 0.000 1.061 347 V CA -0.871 61.485 62.300 0.093 0.000 0.913 347 V CB 1.223 33.081 31.823 0.058 0.000 1.005 347 V HN 0.585 nan 8.190 nan 0.000 0.428 348 Y N 2.561 122.952 120.300 0.152 0.000 2.446 348 Y HA 0.566 5.127 4.550 0.019 0.000 0.345 348 Y C 0.031 176.022 175.900 0.152 0.000 0.984 348 Y CA -1.091 57.069 58.100 0.100 0.000 1.058 348 Y CB 1.848 40.329 38.460 0.036 0.000 1.220 348 Y HN 0.348 nan 8.280 nan 0.000 0.455 349 I N 3.222 123.984 120.570 0.320 0.000 2.308 349 I HA 0.042 4.224 4.170 0.020 0.000 0.293 349 I C 1.096 177.362 176.117 0.248 0.000 1.078 349 I CA 0.172 61.637 61.300 0.275 0.000 1.292 349 I CB 0.473 38.679 38.000 0.344 0.000 1.423 349 I HN 0.826 nan 8.210 nan 0.000 0.493 350 T N 2.338 116.988 114.554 0.161 0.000 3.065 350 T HA 0.239 4.601 4.350 0.020 0.000 0.252 350 T C 0.536 175.248 174.700 0.019 0.000 1.099 350 T CA 0.126 62.224 62.100 -0.003 0.000 1.063 350 T CB 0.378 69.183 68.868 -0.106 0.000 0.948 350 T HN 0.559 nan 8.240 nan 0.000 0.506 351 E N 0.773 120.997 120.200 0.041 0.000 2.354 351 E HA 0.446 4.808 4.350 0.020 0.000 0.283 351 E C -1.510 175.000 176.600 -0.151 0.000 0.938 351 E CA -0.752 55.673 56.400 0.042 0.000 0.777 351 E CB 1.917 31.664 29.700 0.078 0.000 1.222 351 E HN 0.230 nan 8.360 nan 0.000 0.423 352 N N 1.638 120.233 118.700 -0.175 0.000 2.521 352 N HA 0.555 5.307 4.740 0.020 0.000 0.269 352 N C -1.290 174.249 175.510 0.048 0.000 1.079 352 N CA -0.208 52.712 53.050 -0.217 0.000 0.980 352 N CB 2.139 40.672 38.487 0.077 0.000 1.667 352 N HN 0.663 nan 8.380 nan 0.000 0.498 353 G N 0.780 109.647 108.800 0.111 0.000 2.342 353 G HA2 0.707 4.679 3.960 0.020 0.000 0.297 353 G HA3 0.707 4.679 3.960 0.020 0.000 0.297 353 G C -2.141 172.803 174.900 0.074 0.000 1.313 353 G CA -0.023 45.239 45.100 0.271 0.000 0.830 353 G HN 0.741 nan 8.290 nan 0.000 0.506 354 A N -1.407 121.398 122.820 -0.024 0.000 2.574 354 A HA 0.978 5.310 4.320 0.020 0.000 0.297 354 A C -0.340 176.749 177.584 -0.824 0.000 1.062 354 A CA 0.280 52.003 52.037 -0.522 0.000 0.686 354 A CB 1.372 19.730 19.000 -1.070 0.000 1.285 354 A HN 2.437 nan 8.150 nan 0.000 0.403 355 A N 1.202 123.180 122.820 -1.404 0.000 2.274 355 A HA 0.815 5.146 4.320 0.020 0.000 0.309 355 A C -1.056 175.871 177.584 -1.095 0.000 1.226 355 A CA -0.111 51.111 52.037 -1.358 0.000 0.853 355 A CB -0.158 17.906 19.000 -1.560 0.000 1.146 355 A HN 0.765 nan 8.150 nan 0.000 0.518 356 F N 0.137 119.893 119.950 -0.324 0.000 2.593 356 F HA 0.336 4.878 4.527 0.026 0.000 0.320 356 F C -0.020 175.706 175.800 -0.124 0.000 1.060 356 F CA -0.953 56.938 58.000 -0.181 0.000 0.940 356 F CB 1.846 40.778 39.000 -0.113 0.000 1.268 356 F HN 0.498 nan 8.300 nan 0.000 0.475 357 D N 1.952 122.442 120.400 0.150 0.000 2.551 357 D HA 0.060 4.711 4.640 0.020 0.000 0.223 357 D C -0.668 175.693 176.300 0.101 0.000 1.144 357 D CA 0.114 54.164 54.000 0.083 0.000 1.025 357 D CB -0.153 40.681 40.800 0.058 0.000 1.085 357 D HN 0.341 nan 8.370 nan 0.000 0.506 358 D N 0.930 121.408 120.400 0.129 0.000 2.424 358 D HA 0.046 4.698 4.640 0.020 0.000 0.244 358 D C 0.149 176.534 176.300 0.142 0.000 1.134 358 D CA 0.140 54.229 54.000 0.149 0.000 0.881 358 D CB 2.251 43.197 40.800 0.243 0.000 1.191 358 D HN 0.018 nan 8.370 nan 0.000 0.445 359 V N 2.733 122.660 119.914 0.022 0.000 2.656 359 V HA 0.228 4.360 4.120 0.020 0.000 0.307 359 V C -0.599 175.375 176.094 -0.201 0.000 1.051 359 V CA -0.725 61.543 62.300 -0.053 0.000 0.893 359 V CB 2.156 33.970 31.823 -0.014 0.000 0.999 359 V HN 0.261 nan 8.190 nan 0.000 0.426 360 V N 6.907 126.629 119.914 -0.320 0.000 2.405 360 V HA 0.293 4.424 4.120 0.020 0.000 0.264 360 V C 0.842 176.834 176.094 -0.171 0.000 1.048 360 V CA 0.160 62.253 62.300 -0.345 0.000 0.966 360 V CB 0.723 32.286 31.823 -0.433 0.000 1.015 360 V HN 1.005 nan 8.190 nan 0.000 0.477 361 S N 3.686 119.309 115.700 -0.129 0.000 2.589 361 S HA 0.068 4.550 4.470 0.020 0.000 0.265 361 S C 1.341 175.919 174.600 -0.036 0.000 1.342 361 S CA -0.506 57.675 58.200 -0.032 0.000 1.005 361 S CB 0.608 63.854 63.200 0.076 0.000 0.909 361 S HN 0.843 nan 8.310 nan 0.000 0.555 362 E N 0.894 121.090 120.200 -0.007 0.000 2.265 362 E HA -0.181 4.181 4.350 0.020 0.000 0.196 362 E C 1.005 177.602 176.600 -0.006 0.000 0.996 362 E CA 1.066 57.459 56.400 -0.011 0.000 0.832 362 E CB -0.144 29.553 29.700 -0.004 0.000 0.756 362 E HN 0.646 nan 8.360 nan 0.000 0.491 363 D N -0.475 119.934 120.400 0.016 0.000 2.363 363 D HA -0.028 4.624 4.640 0.020 0.000 0.226 363 D C 1.295 177.589 176.300 -0.009 0.000 1.020 363 D CA 0.818 54.833 54.000 0.024 0.000 0.892 363 D CB -0.004 40.847 40.800 0.085 0.000 0.900 363 D HN 0.198 nan 8.370 nan 0.000 0.531 364 G N -0.002 108.770 108.800 -0.047 0.000 2.157 364 G HA2 -0.302 3.670 3.960 0.020 0.000 0.248 364 G HA3 -0.302 3.670 3.960 0.020 0.000 0.248 364 G C 0.221 175.050 174.900 -0.119 0.000 0.979 364 G CA 0.057 45.111 45.100 -0.077 0.000 0.650 364 G HN 0.519 nan 8.290 nan 0.000 0.529 365 R N -1.014 119.382 120.500 -0.174 0.000 2.828 365 R HA 0.701 5.052 4.340 0.020 0.000 0.264 365 R C -0.628 175.402 176.300 -0.450 0.000 1.022 365 R CA -0.865 55.061 56.100 -0.291 0.000 1.021 365 R CB 2.202 32.303 30.300 -0.331 0.000 1.163 365 R HN 0.085 nan 8.270 nan 0.000 0.494 366 V N 2.608 122.280 119.914 -0.405 0.000 2.334 366 V HA 0.175 4.307 4.120 0.020 0.000 0.281 366 V C -0.256 175.665 176.094 -0.288 0.000 1.016 366 V CA -0.715 61.390 62.300 -0.325 0.000 0.832 366 V CB 1.007 32.710 31.823 -0.200 0.000 0.999 366 V HN 0.681 nan 8.190 nan 0.000 0.439 367 H N 4.069 123.123 119.070 -0.027 0.000 2.640 367 H HA 0.149 4.717 4.556 0.020 0.000 0.220 367 H C 0.158 175.460 175.328 -0.044 0.000 1.852 367 H CA -0.469 55.567 56.048 -0.020 0.000 1.275 367 H CB 0.009 29.755 29.762 -0.026 0.000 1.675 367 H HN 0.763 nan 8.280 nan 0.000 0.523 368 D N 0.654 121.071 120.400 0.028 0.000 2.801 368 D HA -0.061 4.591 4.640 0.020 0.000 0.232 368 D C 1.293 177.543 176.300 -0.084 0.000 1.128 368 D CA -0.318 53.662 54.000 -0.034 0.000 1.003 368 D CB 0.539 41.341 40.800 0.003 0.000 1.110 368 D HN 0.185 nan 8.370 nan 0.000 0.477 369 Q N 2.007 121.753 119.800 -0.090 0.000 2.124 369 Q HA -0.252 4.099 4.340 0.020 0.000 0.202 369 Q C 1.438 177.315 176.000 -0.205 0.000 0.977 369 Q CA 1.971 57.698 55.803 -0.127 0.000 0.850 369 Q CB -0.232 28.449 28.738 -0.095 0.000 0.901 369 Q HN 0.506 nan 8.270 nan 0.000 0.429 370 N N 0.071 118.575 118.700 -0.327 0.000 2.094 370 N HA -0.262 4.489 4.740 0.020 0.000 0.191 370 N C 1.645 176.911 175.510 -0.406 0.000 1.023 370 N CA 1.971 54.682 53.050 -0.565 0.000 0.857 370 N CB -0.704 37.085 38.487 -1.164 0.000 1.013 370 N HN 0.345 nan 8.380 nan 0.000 0.426 371 R N 0.288 120.643 120.500 -0.242 0.000 2.090 371 R HA 0.145 4.497 4.340 0.020 0.000 0.228 371 R C 2.167 178.491 176.300 0.039 0.000 1.110 371 R CA 0.767 56.953 56.100 0.144 0.000 0.973 371 R CB -0.195 30.221 30.300 0.192 0.000 0.869 371 R HN 0.264 nan 8.270 nan 0.000 0.440 372 I N 1.131 121.597 120.570 -0.173 0.000 2.179 372 I HA -0.294 3.888 4.170 0.020 0.000 0.242 372 I C 1.613 177.452 176.117 -0.463 0.000 1.088 372 I CA 1.419 62.400 61.300 -0.533 0.000 1.357 372 I CB -0.366 37.251 38.000 -0.639 0.000 1.051 372 I HN 0.191 nan 8.210 nan 0.000 0.409 373 D N 0.108 120.381 120.400 -0.213 0.000 2.104 373 D HA -0.251 4.401 4.640 0.020 0.000 0.194 373 D C 1.907 178.253 176.300 0.077 0.000 0.994 373 D CA 1.461 55.412 54.000 -0.083 0.000 0.830 373 D CB -0.499 40.278 40.800 -0.038 0.000 0.959 373 D HN 0.351 nan 8.370 nan 0.000 0.452 374 Y N 1.376 121.733 120.300 0.096 0.000 2.070 374 Y HA -0.186 4.379 4.550 0.025 0.000 0.280 374 Y C 2.240 178.366 175.900 0.377 0.000 1.148 374 Y CA 1.447 59.732 58.100 0.309 0.000 1.125 374 Y CB -0.560 38.135 38.460 0.393 0.000 0.975 374 Y HN -0.083 nan 8.280 nan 0.000 0.492 375 L N 0.278 121.819 121.223 0.529 0.000 2.012 375 L HA -0.267 4.085 4.340 0.020 0.000 0.210 375 L C 2.616 179.719 176.870 0.387 0.000 1.073 375 L CA 2.076 57.207 54.840 0.485 0.000 0.748 375 L CB -0.740 41.563 42.059 0.406 0.000 0.891 375 L HN 0.171 nan 8.230 nan 0.000 0.431 376 K N 0.346 120.819 120.400 0.121 0.000 2.001 376 K HA -0.260 4.072 4.320 0.020 0.000 0.214 376 K C 2.156 178.896 176.600 0.233 0.000 1.050 376 K CA 1.783 58.236 56.287 0.278 0.000 0.934 376 K CB -0.241 32.321 32.500 0.103 0.000 0.718 376 K HN 0.272 nan 8.250 nan 0.000 0.443 377 A N 0.550 123.445 122.820 0.125 0.000 1.892 377 A HA -0.235 4.097 4.320 0.020 0.000 0.218 377 A C 1.859 179.451 177.584 0.014 0.000 1.188 377 A CA 2.133 54.186 52.037 0.026 0.000 0.631 377 A CB -1.054 17.896 19.000 -0.083 0.000 0.822 377 A HN 0.556 nan 8.150 nan 0.000 0.447 378 H N -0.583 118.538 119.070 0.084 0.000 2.357 378 H HA 0.052 4.621 4.556 0.021 0.000 0.301 378 H C 1.907 177.367 175.328 0.220 0.000 1.082 378 H CA 1.621 57.760 56.048 0.151 0.000 1.342 378 H CB -0.223 29.655 29.762 0.193 0.000 1.389 378 H HN 0.462 nan 8.280 nan 0.000 0.511 379 I N 0.021 120.786 120.570 0.326 0.000 2.286 379 I HA -0.212 3.970 4.170 0.020 0.000 0.248 379 I C 2.644 179.000 176.117 0.399 0.000 1.115 379 I CA 1.248 62.697 61.300 0.247 0.000 1.392 379 I CB -0.453 37.675 38.000 0.215 0.000 1.065 379 I HN 0.383 nan 8.210 nan 0.000 0.418 380 G N 0.017 108.994 108.800 0.295 0.000 2.418 380 G HA2 -0.214 3.758 3.960 0.020 0.000 0.217 380 G HA3 -0.214 3.758 3.960 0.020 0.000 0.217 380 G C 1.572 176.641 174.900 0.282 0.000 1.158 380 G CA 0.310 45.560 45.100 0.251 0.000 0.771 380 G HN 0.281 nan 8.290 nan 0.000 0.545 381 Q N 0.502 120.422 119.800 0.200 0.000 2.167 381 Q HA 0.017 4.369 4.340 0.020 0.000 0.202 381 Q C 2.925 179.081 176.000 0.260 0.000 0.970 381 Q CA 1.298 57.204 55.803 0.172 0.000 0.855 381 Q CB -0.587 28.208 28.738 0.095 0.000 0.911 381 Q HN 0.465 nan 8.270 nan 0.000 0.438 382 A N -0.032 122.971 122.820 0.305 0.000 1.898 382 A HA -0.175 4.156 4.320 0.020 0.000 0.216 382 A C 1.881 179.596 177.584 0.217 0.000 1.181 382 A CA 1.197 53.423 52.037 0.316 0.000 0.620 382 A CB -1.072 18.181 19.000 0.420 0.000 0.819 382 A HN 0.529 nan 8.150 nan 0.000 0.442 383 W N 1.005 122.302 121.300 -0.004 0.000 2.335 383 W HA -0.233 4.438 4.660 0.019 0.000 0.311 383 W C 2.207 178.573 176.519 -0.254 0.000 1.213 383 W CA 2.366 59.427 57.345 -0.474 0.000 1.274 383 W CB -0.107 29.065 29.460 -0.481 0.000 1.148 383 W HN 0.303 nan 8.180 nan 0.000 0.498 384 K N 0.078 120.472 120.400 -0.011 0.000 2.044 384 K HA -0.235 4.097 4.320 0.020 0.000 0.210 384 K C 2.158 178.688 176.600 -0.116 0.000 1.049 384 K CA 1.986 58.189 56.287 -0.140 0.000 0.927 384 K CB -0.603 31.910 32.500 0.022 0.000 0.713 384 K HN 0.172 nan 8.250 nan 0.000 0.443 385 A N 1.154 124.013 122.820 0.065 0.000 1.933 385 A HA -0.121 4.211 4.320 0.020 0.000 0.218 385 A C 2.059 179.549 177.584 -0.156 0.000 1.175 385 A CA 1.380 53.413 52.037 -0.006 0.000 0.628 385 A CB -0.520 18.463 19.000 -0.027 0.000 0.814 385 A HN 0.360 nan 8.150 nan 0.000 0.444 386 I N -0.311 120.106 120.570 -0.256 0.000 2.179 386 I HA -0.282 3.900 4.170 0.020 0.000 0.242 386 I C 2.512 178.390 176.117 -0.398 0.000 1.088 386 I CA 1.211 62.314 61.300 -0.329 0.000 1.357 386 I CB -0.380 37.352 38.000 -0.448 0.000 1.051 386 I HN 0.322 nan 8.210 nan 0.000 0.409 387 Q N 0.877 120.320 119.800 -0.594 0.000 2.170 387 Q HA -0.179 4.172 4.340 0.020 0.000 0.203 387 Q C 1.427 177.253 176.000 -0.290 0.000 0.976 387 Q CA 1.348 56.831 55.803 -0.532 0.000 0.858 387 Q CB -0.457 27.817 28.738 -0.773 0.000 0.907 387 Q HN 0.622 nan 8.270 nan 0.000 0.433 388 E N -0.639 119.432 120.200 -0.216 0.000 2.437 388 E HA 0.249 4.611 4.350 0.020 0.000 0.189 388 E C 0.461 176.988 176.600 -0.123 0.000 1.054 388 E CA 0.291 56.616 56.400 -0.124 0.000 0.874 388 E CB 0.325 30.002 29.700 -0.039 0.000 1.011 388 E HN 0.463 nan 8.360 nan 0.000 0.474 389 G N 0.835 109.550 108.800 -0.142 0.000 2.179 389 G HA2 -0.256 3.716 3.960 0.020 0.000 0.220 389 G HA3 -0.256 3.716 3.960 0.020 0.000 0.220 389 G C 0.395 175.229 174.900 -0.110 0.000 0.990 389 G CA -0.122 44.908 45.100 -0.116 0.000 0.646 389 G HN 0.164 nan 8.290 nan 0.000 0.517 390 V N 2.802 122.642 119.914 -0.123 0.000 2.479 390 V HA 0.327 4.458 4.120 0.020 0.000 0.281 390 V C -0.873 175.176 176.094 -0.075 0.000 1.031 390 V CA -0.429 61.808 62.300 -0.106 0.000 1.038 390 V CB 1.087 32.839 31.823 -0.118 0.000 0.981 390 V HN 0.258 nan 8.190 nan 0.000 0.478 391 P HA 0.095 nan 4.420 nan 0.000 0.231 391 P C -0.400 176.866 177.300 -0.056 0.000 1.756 391 P CA -0.333 62.741 63.100 -0.044 0.000 0.990 391 P CB 0.151 31.834 31.700 -0.029 0.000 1.973 392 L N 2.255 123.466 121.223 -0.020 0.000 2.385 392 L HA 0.118 4.470 4.340 0.020 0.000 0.281 392 L C 1.203 178.065 176.870 -0.013 0.000 1.106 392 L CA 0.593 55.438 54.840 0.008 0.000 0.856 392 L CB 0.451 42.615 42.059 0.174 0.000 1.186 392 L HN -0.115 nan 8.230 nan 0.000 0.453 393 K N 3.764 123.889 120.400 -0.458 0.000 2.361 393 K HA 0.467 4.799 4.320 0.020 0.000 0.194 393 K C 0.529 176.506 176.600 -1.039 0.000 1.032 393 K CA 0.504 56.411 56.287 -0.632 0.000 1.048 393 K CB 0.681 32.707 32.500 -0.790 0.000 0.842 393 K HN 0.724 nan 8.250 nan 0.000 0.526 394 G N 0.121 108.242 108.800 -1.131 0.000 2.523 394 G HA2 0.411 4.383 3.960 0.020 0.000 0.291 394 G HA3 0.411 4.383 3.960 0.020 0.000 0.291 394 G C -2.300 172.354 174.900 -0.410 0.000 1.450 394 G CA -0.644 43.789 45.100 -1.112 0.000 0.790 394 G HN 0.007 nan 8.290 nan 0.000 0.496 395 Y N 0.023 120.004 120.300 -0.532 0.000 2.401 395 Y HA 0.737 5.299 4.550 0.021 0.000 0.330 395 Y C -2.052 173.816 175.900 -0.053 0.000 1.071 395 Y CA -1.527 56.554 58.100 -0.030 0.000 1.049 395 Y CB 1.666 40.206 38.460 0.133 0.000 1.239 395 Y HN 0.462 nan 8.280 nan 0.000 0.437 396 F N 5.480 125.196 119.950 -0.391 0.000 2.493 396 F HA 0.564 5.103 4.527 0.019 0.000 0.329 396 F C -0.527 175.066 175.800 -0.346 0.000 1.126 396 F CA -1.143 56.729 58.000 -0.213 0.000 0.937 396 F CB 1.800 40.721 39.000 -0.130 0.000 1.146 396 F HN 0.230 nan 8.300 nan 0.000 0.442 397 V N 3.787 123.678 119.914 -0.038 0.000 2.488 397 V HA -0.017 4.115 4.120 0.020 0.000 0.277 397 V C -0.389 175.776 176.094 0.118 0.000 1.046 397 V CA -0.587 61.682 62.300 -0.051 0.000 0.986 397 V CB 0.778 32.447 31.823 -0.257 0.000 0.989 397 V HN 0.720 nan 8.190 nan 0.000 0.475 398 W N 5.822 127.140 121.300 0.030 0.000 2.316 398 W HA 0.579 5.244 4.660 0.008 0.000 0.308 398 W C -0.120 176.491 176.519 0.153 0.000 1.106 398 W CA -0.116 57.280 57.345 0.086 0.000 1.262 398 W CB 1.602 31.135 29.460 0.122 0.000 1.233 398 W HN 0.606 nan 8.180 nan 0.000 0.447 399 S N 4.258 119.812 115.700 -0.243 0.000 2.632 399 S HA 0.292 4.774 4.470 0.020 0.000 0.289 399 S C 0.466 174.882 174.600 -0.306 0.000 1.115 399 S CA -0.715 57.065 58.200 -0.701 0.000 0.889 399 S CB 1.510 63.902 63.200 -1.347 0.000 1.116 399 S HN 0.526 nan 8.310 nan 0.000 0.486 400 L N 2.776 123.847 121.223 -0.254 0.000 2.013 400 L HA 0.224 4.576 4.340 0.020 0.000 0.212 400 L C -0.045 176.738 176.870 -0.146 0.000 1.073 400 L CA 2.062 56.823 54.840 -0.132 0.000 0.753 400 L CB -0.506 41.502 42.059 -0.085 0.000 0.890 400 L HN 0.646 nan 8.230 nan 0.000 0.432 401 L N -0.536 120.568 121.223 -0.199 0.000 2.354 401 L HA 0.373 4.724 4.340 0.020 0.000 0.264 401 L C -0.585 176.207 176.870 -0.131 0.000 1.008 401 L CA -1.239 53.515 54.840 -0.144 0.000 0.819 401 L CB 1.409 43.399 42.059 -0.115 0.000 1.339 401 L HN -0.145 nan 8.230 nan 0.000 0.420 402 D N 2.425 122.767 120.400 -0.097 0.000 2.443 402 D HA 0.165 4.817 4.640 0.020 0.000 0.239 402 D C -0.470 175.890 176.300 0.101 0.000 1.136 402 D CA 0.483 54.471 54.000 -0.021 0.000 0.879 402 D CB 0.509 41.223 40.800 -0.143 0.000 1.195 402 D HN 0.654 nan 8.370 nan 0.000 0.443 403 N N -0.077 118.732 118.700 0.181 0.000 3.344 403 N HA 0.190 4.942 4.740 0.020 0.000 0.296 403 N C -1.098 174.483 175.510 0.117 0.000 1.571 403 N CA -0.799 52.370 53.050 0.198 0.000 0.844 403 N CB 0.665 39.153 38.487 0.002 0.000 1.718 403 N HN 0.222 nan 8.380 nan 0.000 0.589 404 F N 1.529 121.328 119.950 -0.253 0.000 2.487 404 F HA 0.173 4.743 4.527 0.070 0.000 0.364 404 F C 0.621 176.005 175.800 -0.694 0.000 1.126 404 F CA -0.212 57.338 58.000 -0.751 0.000 1.135 404 F CB 0.464 39.002 39.000 -0.770 0.000 1.127 404 F HN 0.573 nan 8.300 nan 0.000 0.559 405 E N 7.485 127.153 120.200 -0.886 0.000 2.232 405 E HA 0.194 4.555 4.350 0.020 0.000 0.296 405 E C -0.259 175.919 176.600 -0.703 0.000 1.372 405 E CA -0.167 55.847 56.400 -0.644 0.000 1.527 405 E CB -0.493 29.117 29.700 -0.150 0.000 1.424 405 E HN 0.749 nan 8.360 nan 0.000 0.485 406 W N 0.906 121.618 121.300 -0.979 0.000 2.152 406 W HA -0.469 4.188 4.660 -0.004 0.000 0.285 406 W C 1.705 177.984 176.519 -0.400 0.000 1.275 406 W CA 0.822 57.714 57.345 -0.755 0.000 1.220 406 W CB -1.650 27.563 29.460 -0.411 0.000 0.889 406 W HN 0.332 nan 8.180 nan 0.000 0.529 407 A N 0.210 123.285 122.820 0.424 0.000 2.209 407 A HA -0.068 4.264 4.320 0.020 0.000 0.212 407 A C 1.551 179.219 177.584 0.140 0.000 1.158 407 A CA 1.727 54.011 52.037 0.411 0.000 0.742 407 A CB -0.523 18.814 19.000 0.560 0.000 0.790 407 A HN 0.455 nan 8.150 nan 0.000 0.472 408 E N -0.543 119.658 120.200 0.001 0.000 2.442 408 E HA 0.210 4.572 4.350 0.020 0.000 0.195 408 E C 1.474 177.953 176.600 -0.202 0.000 1.030 408 E CA 0.610 56.970 56.400 -0.067 0.000 0.869 408 E CB -0.333 29.334 29.700 -0.055 0.000 0.857 408 E HN 0.625 nan 8.360 nan 0.000 0.505 409 G N 1.332 109.846 108.800 -0.476 0.000 2.564 409 G HA2 -0.354 3.617 3.960 0.020 0.000 0.273 409 G HA3 -0.354 3.617 3.960 0.020 0.000 0.273 409 G C 0.360 174.884 174.900 -0.626 0.000 1.242 409 G CA 0.405 45.118 45.100 -0.645 0.000 0.951 409 G HN 0.294 nan 8.290 nan 0.000 0.564 410 Y N 1.714 121.931 120.300 -0.138 0.000 2.529 410 Y HA 0.234 4.812 4.550 0.046 0.000 0.290 410 Y C 2.970 178.837 175.900 -0.056 0.000 1.177 410 Y CA 1.289 59.300 58.100 -0.147 0.000 1.305 410 Y CB 0.008 38.257 38.460 -0.352 0.000 1.047 410 Y HN 0.624 nan 8.280 nan 0.000 0.522 411 S N -0.773 114.936 115.700 0.015 0.000 2.515 411 S HA -0.013 4.469 4.470 0.020 0.000 0.231 411 S C 0.481 175.063 174.600 -0.031 0.000 0.987 411 S CA 0.294 58.500 58.200 0.010 0.000 0.936 411 S CB -0.094 63.100 63.200 -0.011 0.000 0.766 411 S HN -0.006 nan 8.310 nan 0.000 0.528 412 K N 2.001 122.372 120.400 -0.049 0.000 2.450 412 K HA 0.397 4.729 4.320 0.020 0.000 0.257 412 K C -0.963 175.616 176.600 -0.035 0.000 0.953 412 K CA -0.184 56.038 56.287 -0.108 0.000 0.844 412 K CB 1.623 34.049 32.500 -0.124 0.000 1.103 412 K HN 0.269 nan 8.250 nan 0.000 0.429 413 R N 2.610 123.035 120.500 -0.124 0.000 2.215 413 R HA 0.325 4.676 4.340 0.020 0.000 0.336 413 R C 0.121 176.328 176.300 -0.156 0.000 0.996 413 R CA -0.231 55.837 56.100 -0.053 0.000 0.847 413 R CB 0.407 30.679 30.300 -0.047 0.000 1.127 413 R HN 0.496 nan 8.270 nan 0.000 0.465 414 F N 0.320 120.258 119.950 -0.021 0.000 2.678 414 F HA 0.220 4.748 4.527 0.002 0.000 0.305 414 F C 1.665 177.441 175.800 -0.040 0.000 1.090 414 F CA -0.349 57.658 58.000 0.012 0.000 1.272 414 F CB 0.810 39.919 39.000 0.181 0.000 1.060 414 F HN 0.609 nan 8.300 nan 0.000 0.576 415 G N 0.990 109.834 108.800 0.074 0.000 2.594 415 G HA2 0.262 4.234 3.960 0.020 0.000 0.243 415 G HA3 0.262 4.234 3.960 0.020 0.000 0.243 415 G C 1.006 175.914 174.900 0.014 0.000 1.229 415 G CA -0.315 44.777 45.100 -0.014 0.000 0.843 415 G HN 0.423 nan 8.290 nan 0.000 0.578 416 I N -1.769 118.793 120.570 -0.013 0.000 3.860 416 I HA 0.313 4.495 4.170 0.020 0.000 0.319 416 I C -0.280 175.814 176.117 -0.039 0.000 1.279 416 I CA -0.115 61.186 61.300 0.001 0.000 1.220 416 I CB 0.246 38.255 38.000 0.015 0.000 1.027 416 I HN 0.017 nan 8.210 nan 0.000 0.428 417 V N 1.418 121.302 119.914 -0.049 0.000 2.444 417 V HA 0.289 4.420 4.120 0.020 0.000 0.294 417 V C -0.818 175.260 176.094 -0.026 0.000 1.022 417 V CA -0.702 61.565 62.300 -0.055 0.000 0.850 417 V CB 1.340 33.116 31.823 -0.078 0.000 0.992 417 V HN 0.193 nan 8.190 nan 0.000 0.426 418 Y N 4.849 125.076 120.300 -0.122 0.000 2.359 418 Y HA 0.471 5.037 4.550 0.026 0.000 0.330 418 Y C -0.066 175.722 175.900 -0.187 0.000 1.143 418 Y CA 0.125 58.143 58.100 -0.136 0.000 1.318 418 Y CB 1.171 39.558 38.460 -0.121 0.000 1.234 418 Y HN 0.415 nan 8.280 nan 0.000 0.522 419 V N 6.425 125.950 119.914 -0.648 0.000 2.409 419 V HA 0.149 4.281 4.120 0.020 0.000 0.291 419 V C -0.643 174.904 176.094 -0.913 0.000 1.020 419 V CA -1.050 60.866 62.300 -0.640 0.000 0.848 419 V CB 1.445 32.865 31.823 -0.671 0.000 0.990 419 V HN 0.696 nan 8.190 nan 0.000 0.430 420 D N 3.439 123.622 120.400 -0.362 0.000 2.365 420 D HA 0.182 4.833 4.640 0.020 0.000 0.237 420 D C 0.437 176.585 176.300 -0.253 0.000 1.190 420 D CA -0.067 53.820 54.000 -0.188 0.000 0.867 420 D CB 0.887 41.718 40.800 0.053 0.000 1.050 420 D HN 0.478 nan 8.370 nan 0.000 0.491 421 Y N 1.650 121.888 120.300 -0.104 0.000 2.352 421 Y HA -0.170 4.401 4.550 0.035 0.000 0.292 421 Y C 2.663 178.502 175.900 -0.102 0.000 1.136 421 Y CA 1.084 59.097 58.100 -0.145 0.000 1.227 421 Y CB -0.476 37.839 38.460 -0.241 0.000 0.991 421 Y HN 0.454 nan 8.280 nan 0.000 0.545 422 S N -1.201 114.539 115.700 0.066 0.000 2.399 422 S HA -0.173 4.309 4.470 0.020 0.000 0.231 422 S C 1.766 176.373 174.600 0.013 0.000 1.022 422 S CA 1.655 59.874 58.200 0.031 0.000 0.983 422 S CB -0.905 62.312 63.200 0.029 0.000 0.803 422 S HN 0.562 nan 8.310 nan 0.000 0.480 423 T N -3.963 110.592 114.554 0.002 0.000 2.975 423 T HA 0.277 4.639 4.350 0.020 0.000 0.261 423 T C 0.533 175.223 174.700 -0.017 0.000 0.984 423 T CA 0.194 62.289 62.100 -0.007 0.000 0.911 423 T CB 0.086 68.949 68.868 -0.009 0.000 1.127 423 T HN 0.159 nan 8.240 nan 0.000 0.514 424 Q N 0.111 119.893 119.800 -0.031 0.000 2.424 424 Q HA -0.160 4.192 4.340 0.020 0.000 0.234 424 Q C 0.039 176.005 176.000 -0.057 0.000 0.748 424 Q CA 0.915 56.691 55.803 -0.045 0.000 1.286 424 Q CB -1.779 26.951 28.738 -0.013 0.000 1.494 424 Q HN 0.765 nan 8.270 nan 0.000 0.683 425 K N 1.322 121.693 120.400 -0.048 0.000 2.448 425 K HA 0.181 4.513 4.320 0.020 0.000 0.278 425 K C -0.156 176.421 176.600 -0.039 0.000 1.009 425 K CA 0.125 56.391 56.287 -0.035 0.000 0.995 425 K CB 0.492 32.982 32.500 -0.016 0.000 0.917 425 K HN -0.085 nan 8.250 nan 0.000 0.481 426 R N 3.770 124.249 120.500 -0.035 0.000 2.312 426 R HA 0.406 4.757 4.340 0.020 0.000 0.311 426 R C -0.745 175.549 176.300 -0.010 0.000 1.004 426 R CA -0.237 55.844 56.100 -0.032 0.000 0.902 426 R CB 0.829 31.100 30.300 -0.049 0.000 1.073 426 R HN 0.517 nan 8.270 nan 0.000 0.457 427 I N 3.161 123.744 120.570 0.020 0.000 2.448 427 I HA 0.221 4.402 4.170 0.020 0.000 0.281 427 I C -0.470 175.619 176.117 -0.047 0.000 1.027 427 I CA -1.059 60.236 61.300 -0.008 0.000 1.111 427 I CB 1.887 39.866 38.000 -0.036 0.000 1.236 427 I HN 0.210 nan 8.210 nan 0.000 0.452 428 V N 6.895 126.735 119.914 -0.123 0.000 2.557 428 V HA -0.031 4.101 4.120 0.020 0.000 0.301 428 V C 0.759 176.661 176.094 -0.319 0.000 1.026 428 V CA 0.093 62.206 62.300 -0.313 0.000 1.137 428 V CB -0.317 31.120 31.823 -0.642 0.000 0.917 428 V HN 0.653 nan 8.190 nan 0.000 0.484 429 K N 3.413 123.677 120.400 -0.228 0.000 2.107 429 K HA 0.218 4.550 4.320 0.020 0.000 0.251 429 K C 0.581 177.133 176.600 -0.080 0.000 1.012 429 K CA -0.750 55.469 56.287 -0.114 0.000 0.920 429 K CB 0.563 33.050 32.500 -0.022 0.000 1.033 429 K HN 0.494 nan 8.250 nan 0.000 0.478 430 D N 0.598 121.034 120.400 0.060 0.000 2.149 430 D HA -0.175 4.477 4.640 0.020 0.000 0.198 430 D C 1.922 178.358 176.300 0.228 0.000 0.990 430 D CA 1.797 55.924 54.000 0.212 0.000 0.839 430 D CB -0.247 40.664 40.800 0.185 0.000 0.948 430 D HN 0.570 nan 8.370 nan 0.000 0.460 431 S N -0.372 115.414 115.700 0.143 0.000 2.382 431 S HA -0.105 4.377 4.470 0.020 0.000 0.228 431 S C 2.253 177.041 174.600 0.313 0.000 1.027 431 S CA 1.321 59.647 58.200 0.209 0.000 0.991 431 S CB -0.959 62.312 63.200 0.119 0.000 0.823 431 S HN 0.276 nan 8.310 nan 0.000 0.469 432 G N 0.239 109.113 108.800 0.123 0.000 2.402 432 G HA2 -0.096 3.876 3.960 0.020 0.000 0.216 432 G HA3 -0.096 3.876 3.960 0.020 0.000 0.216 432 G C 1.215 176.186 174.900 0.118 0.000 1.162 432 G CA 0.823 45.964 45.100 0.069 0.000 0.777 432 G HN 0.539 nan 8.290 nan 0.000 0.539 433 Y N -0.760 119.645 120.300 0.174 0.000 2.145 433 Y HA -0.054 4.509 4.550 0.022 0.000 0.286 433 Y C 2.477 178.464 175.900 0.145 0.000 1.145 433 Y CA 0.518 58.692 58.100 0.123 0.000 1.148 433 Y CB -0.915 37.605 38.460 0.100 0.000 0.981 433 Y HN 0.399 nan 8.280 nan 0.000 0.507 434 W N -0.410 121.014 121.300 0.207 0.000 2.317 434 W HA -0.355 4.317 4.660 0.020 0.000 0.318 434 W C 2.410 178.988 176.519 0.098 0.000 1.227 434 W CA 2.281 59.702 57.345 0.126 0.000 1.269 434 W CB -1.064 28.473 29.460 0.127 0.000 1.155 434 W HN 0.176 nan 8.180 nan 0.000 0.484 435 Y N 0.982 121.381 120.300 0.165 0.000 2.207 435 Y HA -0.247 4.317 4.550 0.023 0.000 0.287 435 Y C 2.846 178.567 175.900 -0.298 0.000 1.156 435 Y CA 2.205 60.229 58.100 -0.127 0.000 1.182 435 Y CB -1.241 37.315 38.460 0.160 0.000 0.979 435 Y HN 0.011 nan 8.280 nan 0.000 0.521 436 S N -0.066 115.553 115.700 -0.135 0.000 2.374 436 S HA -0.275 4.206 4.470 0.020 0.000 0.227 436 S C 2.121 176.513 174.600 -0.347 0.000 1.037 436 S CA 1.791 59.861 58.200 -0.217 0.000 1.024 436 S CB -0.701 62.488 63.200 -0.018 0.000 0.861 436 S HN 0.745 nan 8.310 nan 0.000 0.456 437 N N -0.023 118.465 118.700 -0.353 0.000 2.171 437 N HA -0.091 4.661 4.740 0.020 0.000 0.184 437 N C 1.738 176.910 175.510 -0.563 0.000 1.021 437 N CA 1.458 54.279 53.050 -0.381 0.000 0.854 437 N CB -0.076 38.221 38.487 -0.316 0.000 0.994 437 N HN 0.294 nan 8.380 nan 0.000 0.426 438 V N 1.229 120.636 119.914 -0.845 0.000 2.282 438 V HA -0.227 3.905 4.120 0.020 0.000 0.249 438 V C 2.477 177.892 176.094 -1.131 0.000 1.057 438 V CA 1.380 63.061 62.300 -1.032 0.000 1.032 438 V CB -0.533 30.494 31.823 -1.327 0.000 0.645 438 V HN 0.156 nan 8.190 nan 0.000 0.447 439 V N -0.188 119.021 119.914 -1.176 0.000 2.261 439 V HA -0.289 3.843 4.120 0.020 0.000 0.246 439 V C 2.628 178.409 176.094 -0.522 0.000 1.047 439 V CA 2.390 64.065 62.300 -1.042 0.000 1.015 439 V CB -0.916 30.455 31.823 -0.752 0.000 0.642 439 V HN 0.560 nan 8.190 nan 0.000 0.446 440 K N 0.504 120.674 120.400 -0.383 0.000 2.059 440 K HA -0.247 4.085 4.320 0.020 0.000 0.212 440 K C 1.806 178.292 176.600 -0.191 0.000 1.050 440 K CA 2.224 58.377 56.287 -0.223 0.000 0.927 440 K CB -0.939 31.448 32.500 -0.188 0.000 0.714 440 K HN 0.680 nan 8.250 nan 0.000 0.447 441 N N 0.963 119.509 118.700 -0.257 0.000 2.515 441 N HA -0.015 4.737 4.740 0.020 0.000 0.185 441 N C 0.487 175.923 175.510 -0.123 0.000 1.109 441 N CA 0.852 53.788 53.050 -0.189 0.000 0.903 441 N CB -0.688 37.660 38.487 -0.231 0.000 0.969 441 N HN 0.543 nan 8.380 nan 0.000 0.450 442 N N 0.005 118.624 118.700 -0.135 0.000 2.716 442 N HA -0.193 4.559 4.740 0.020 0.000 0.250 442 N C 0.046 175.663 175.510 0.179 0.000 1.033 442 N CA 1.176 54.295 53.050 0.115 0.000 0.727 442 N CB -1.091 37.543 38.487 0.245 0.000 0.950 442 N HN 0.536 nan 8.380 nan 0.000 0.541 443 G N -2.198 106.521 108.800 -0.135 0.000 2.350 443 G HA2 0.225 4.197 3.960 0.020 0.000 0.282 443 G HA3 0.225 4.197 3.960 0.020 0.000 0.282 443 G C -1.210 173.575 174.900 -0.192 0.000 1.314 443 G CA -0.487 44.616 45.100 0.005 0.000 0.915 443 G HN 0.272 nan 8.290 nan 0.000 0.499 444 L N 0.906 122.071 121.223 -0.097 0.000 2.379 444 L HA 0.683 5.034 4.340 0.020 0.000 0.269 444 L C 0.749 177.534 176.870 -0.141 0.000 1.084 444 L CA -0.640 54.121 54.840 -0.131 0.000 0.802 444 L CB 1.443 43.477 42.059 -0.042 0.000 1.175 444 L HN 0.947 nan 8.230 nan 0.000 0.448 445 E N 0.000 120.136 120.200 -0.107 0.000 2.725 445 E HA 0.000 4.362 4.350 0.020 0.000 0.291 445 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 445 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440